Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_acetonitrile_UV.com Output=isavuconazole_2113413_PW6B95D3_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-101556.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= 101558. 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-Jun-2023 ****************************************** %mem=5000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=isavuconazole_2113413_PW6B95D3_opt_acetonitrile_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= acetonitrile) ---------------------------------------------------------------------- 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=2,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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 2.2336 5.34378 7.76217 F -0.19442 7.36412 1.41224 F 2.99133 10.10103 4.84927 O 2.75541 5.89921 5.08958 H 1.81221 5.70804 5.01823 N 4.87796 6.22434 1.53347 N 4.82201 8.23229 2.56464 N 4.70336 7.23058 3.46396 N 1.90044 7.71666 8.76676 N -0.13119 9.16993 15.92597 C 4.92775 7.57653 1.42734 C 4.72707 6.04555 2.83028 C 4.4374 7.51413 4.84948 C 2.94175 7.29227 5.17258 C 2.0575 8.05705 4.14614 C 1.27672 7.34602 3.23595 C 0.55444 8.05655 2.29488 C 0.53733 9.4482 2.271 C 1.34362 10.15522 3.14662 C 2.09542 9.44281 4.03693 C 2.5871 7.82092 6.50003 C 2.23096 7.10487 7.62093 C 1.79536 5.50258 9.37366 C 1.6602 6.84794 9.74914 C 1.27879 7.32385 11.08402 C 1.08334 6.43839 12.14688 C 0.72062 6.9091 13.39498 C 0.5493 8.28163 13.59352 C 0.74442 9.17612 12.53674 C 1.10656 8.69539 11.29355 C 0.17384 8.77181 14.88114 H 5.05205 8.09099 0.489 H 4.63509 5.10852 3.35101 H 1.25858 6.26739 3.20388 H -0.149 9.93426 1.58386 H 2.59521 8.89497 6.61939 H 1.64659 4.6285 9.98583 H 1.21622 5.37498 12.01204 H 0.57095 6.22191 14.21434 H 0.61114 10.23606 12.69528 H 1.25904 9.37634 10.46969 H 4.71562 8.54483 5.03292 H 5.02335 6.85035 5.4817 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233596 5.343781 7.762174 2 9 0 -0.194421 7.364122 1.412240 3 9 0 2.991334 10.101035 4.849268 4 8 0 2.755412 5.899211 5.089576 5 1 0 1.812214 5.708043 5.018235 6 7 0 4.877957 6.224341 1.533466 7 7 0 4.822012 8.232291 2.564644 8 7 0 4.703355 7.230579 3.463957 9 7 0 1.900435 7.716658 8.766761 10 7 0 -0.131187 9.169928 15.925969 11 6 0 4.927750 7.576526 1.427342 12 6 0 4.727066 6.045548 2.830282 13 6 0 4.437398 7.514131 4.849479 14 6 0 2.941747 7.292271 5.172582 15 6 0 2.057496 8.057047 4.146139 16 6 0 1.276719 7.346022 3.235951 17 6 0 0.554435 8.056548 2.294878 18 6 0 0.537327 9.448199 2.270995 19 6 0 1.343621 10.155223 3.146617 20 6 0 2.095420 9.442809 4.036933 21 6 0 2.587102 7.820920 6.500033 22 6 0 2.230963 7.104866 7.620930 23 6 0 1.795356 5.502575 9.373658 24 6 0 1.660200 6.847937 9.749144 25 6 0 1.278790 7.323853 11.084017 26 6 0 1.083336 6.438388 12.146879 27 6 0 0.720616 6.909103 13.394976 28 6 0 0.549301 8.281628 13.593524 29 6 0 0.744419 9.176118 12.536735 30 6 0 1.106563 8.695394 11.293547 31 6 0 0.173836 8.771807 14.881143 32 1 0 5.052048 8.090987 0.488995 33 1 0 4.635092 5.108520 3.351009 34 1 0 1.258584 6.267393 3.203883 35 1 0 -0.148999 9.934265 1.583856 36 1 0 2.595205 8.894973 6.619388 37 1 0 1.646586 4.628499 9.985835 38 1 0 1.216216 5.374975 12.012036 39 1 0 0.570952 6.221912 14.214339 40 1 0 0.611140 10.236060 12.695278 41 1 0 1.259042 9.376338 10.469693 42 1 0 4.715618 8.544827 5.032916 43 1 0 5.023348 6.850352 5.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092158 0.000000 3 F 5.629445 5.427052 0.000000 4 O 2.779132 4.936626 4.215297 0.000000 5 H 2.799902 4.446615 4.551621 0.965017 0.000000 6 N 6.823843 5.200271 5.438993 4.154133 4.670006 7 N 6.485191 5.219804 3.473196 4.011157 4.631503 8 N 5.304186 5.311835 3.617958 2.865250 3.618369 9 N 2.598218 7.655174 4.714029 4.189963 4.253677 10 N 9.320898 14.625774 11.546012 11.681501 11.607761 11 C 7.236968 5.126595 4.672519 4.576505 5.108063 12 C 5.570766 5.288716 4.851396 3.002206 3.660247 13 C 4.248641 5.769823 2.963642 2.344076 3.190928 14 C 3.317239 4.897028 2.827746 1.407916 1.951780 15 C 4.524216 3.609083 2.354640 2.456301 2.517645 16 C 5.040960 2.343182 3.623920 2.777719 2.479166 17 C 6.330088 1.348810 4.079622 4.160377 3.809745 18 C 7.062338 2.369872 3.618817 5.045752 4.812632 19 C 6.726470 3.628206 2.370003 4.886909 4.847674 20 C 5.540627 4.056270 1.376885 3.755094 3.871903 21 C 2.802532 5.816457 2.843827 2.389703 2.694518 22 C 1.766742 6.670647 4.151783 2.852438 2.983368 23 C 1.677543 8.414793 6.560968 4.408218 4.360299 24 C 2.557209 8.556286 6.030203 4.879666 4.868672 25 C 3.983338 9.783417 7.036877 6.335877 6.299928 26 C 4.663357 10.849983 8.385140 7.272694 7.202932 27 C 6.038857 12.026234 9.400730 8.610456 8.532521 28 C 6.743325 12.238408 9.259362 9.102745 9.041785 29 C 6.300864 11.310134 8.062335 8.381073 8.348387 30 C 4.997410 10.055102 6.859805 7.001900 6.985825 31 C 8.165396 13.547271 10.504459 10.525736 10.456954 32 H 8.269821 5.376444 5.224827 5.589612 6.057141 33 H 5.028012 5.671927 5.465522 2.679740 3.332823 34 H 4.752023 2.554217 4.517358 2.435547 1.977688 35 H 8.057352 2.576267 4.533478 6.083366 5.788114 36 H 3.748024 6.102451 2.178263 3.367578 3.651478 37 H 2.408501 9.185830 7.625045 5.178567 5.086246 38 H 4.370053 10.876685 8.763101 7.110865 7.027048 39 H 6.720560 12.875720 10.421631 9.388147 9.293714 40 H 7.134583 11.670643 8.200209 9.014037 8.993470 41 H 4.953981 9.391433 5.925808 6.578388 6.593996 42 H 4.884258 6.213843 2.329950 3.293160 4.059226 43 H 3.905515 6.636984 3.885355 2.490374 3.439629 6 7 8 9 10 6 N 0.000000 7 N 2.257946 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963241 6.875154 6.017671 0.000000 10 N 15.521345 14.280698 13.506873 7.582463 0.000000 11 C 1.357257 1.317066 2.077940 7.940488 15.438328 12 C 1.317751 2.204864 1.344026 6.784116 14.312980 13 C 3.585191 2.425727 1.439030 4.671434 12.095547 14 C 4.258233 3.349683 2.454887 3.765974 11.340364 15 C 4.259093 3.189731 2.854644 4.635804 12.033006 16 C 4.138301 3.715539 3.436153 5.578194 12.897495 17 C 4.757055 4.279705 4.388907 6.619102 13.693660 18 C 5.456948 4.463540 4.867934 6.859393 13.674160 19 C 5.526809 4.016910 4.465653 6.151639 12.901849 20 C 4.936435 3.326754 3.467505 5.038739 12.098819 21 C 5.697707 4.544374 3.747637 2.370746 9.902383 22 C 6.696202 5.792292 4.838280 1.340323 8.877945 23 C 8.455293 7.935658 6.809333 2.298158 7.752021 24 C 8.845349 7.970604 6.993624 1.333216 6.837681 25 C 10.265279 9.271429 8.354739 2.431134 5.370338 26 C 11.273398 10.441026 9.440616 3.704973 4.818495 27 C 12.587605 11.656259 10.704704 4.844016 3.498975 28 C 12.977469 11.827708 10.998591 5.044046 2.586975 29 C 12.119037 10.814813 10.088290 4.204652 3.500519 30 C 10.751218 9.498040 8.739856 2.823615 4.818355 31 C 14.379806 13.175461 12.379179 6.440509 1.158965 32 H 2.146065 2.093132 3.116454 8.865337 16.319626 33 H 2.146509 3.226648 2.126159 6.603870 14.047849 34 H 3.986478 4.119159 3.586337 5.784285 13.122791 35 H 6.247909 5.345055 5.864302 7.791796 14.362477 36 H 6.181410 4.673197 4.143821 2.546044 9.701611 37 H 9.188635 8.839950 7.658299 3.329761 7.685717 38 H 11.132394 10.508056 9.416637 4.059981 5.615695 39 H 13.392343 12.562982 11.561353 5.803266 3.480442 40 H 12.604986 11.152411 10.535484 4.841788 3.482104 41 H 10.143362 8.746050 8.096166 2.462905 5.634385 42 H 4.202042 2.490254 2.046712 4.748970 11.939048 43 H 4.000195 3.234113 2.078038 4.614620 11.875710 11 12 13 14 15 11 C 0.000000 12 C 2.086243 0.000000 13 C 3.457652 2.513523 0.000000 14 C 4.248745 3.198132 1.546153 0.000000 15 C 3.982602 3.592243 2.540350 1.555753 0.000000 16 C 4.080959 3.709541 3.552693 2.554554 1.394135 17 C 4.484297 4.662792 4.679488 3.816354 2.384609 18 C 4.846723 5.426302 5.059620 4.341482 2.786105 19 C 4.738308 5.332654 4.409826 3.854223 2.431256 20 C 4.279611 4.463513 3.140842 2.575030 1.390576 21 C 5.592008 4.604179 2.498408 1.472199 2.424264 22 C 6.771680 5.504815 3.566061 2.556314 3.607064 23 C 8.789602 7.190655 5.612035 4.708106 5.824174 24 C 8.969956 7.610529 5.671275 4.773334 5.745734 25 C 10.326186 9.035973 6.991600 6.140968 7.019837 26 C 11.444796 10.011497 8.103024 7.267986 8.220759 27 C 12.703137 11.331819 9.338418 8.525726 9.415201 28 C 12.949284 11.760151 9.600243 8.809931 9.569648 29 C 11.978212 10.948844 8.688740 7.912514 8.566131 30 C 10.639330 9.578966 7.349548 6.542390 7.238591 31 C 14.318979 13.167674 10.972420 10.203260 10.922425 32 H 1.077319 3.125869 4.441214 5.198779 4.726859 33 H 3.142801 1.075936 2.841031 3.309730 3.996254 34 H 4.281671 3.495592 3.790409 2.785532 2.174619 35 H 5.599715 6.360166 6.128326 5.423264 3.867539 36 H 5.842637 5.198209 2.903959 2.186777 2.666123 37 H 9.628328 7.918290 6.519023 5.651595 6.784235 38 H 11.430576 9.852936 8.139670 7.309693 8.353059 39 H 13.576596 12.120278 10.213708 9.408491 10.341479 40 H 12.356076 11.481262 9.143616 8.407650 8.940236 41 H 9.922845 9.026735 6.719864 5.935842 6.508870 42 H 3.739354 3.331385 1.083231 2.176010 2.844278 43 H 4.119983 2.786664 1.087952 2.150327 3.469309 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428372 1.391961 0.000000 19 C 2.811417 2.398481 1.384452 0.000000 20 C 2.389217 2.707602 2.355041 1.365796 0.000000 21 C 3.549206 4.676600 4.973367 4.270903 2.989839 22 C 4.494083 5.664210 6.081235 5.487397 4.281283 23 C 6.429520 7.627043 8.221825 7.786349 6.640491 24 C 6.543457 7.632139 7.996557 7.391328 6.289049 25 C 7.848098 8.849322 9.095712 8.427525 7.403935 26 C 8.959120 9.998005 10.338770 9.741013 8.707588 27 C 10.183611 11.160485 11.411554 10.768207 9.791972 28 C 10.425153 11.300889 11.382473 10.643269 9.750244 29 C 9.494060 10.304619 10.271433 9.460021 8.610631 30 C 8.171573 9.038197 9.071780 8.280082 7.361720 31 C 11.783875 12.612316 12.633506 11.873556 11.033568 32 H 4.727986 4.846743 5.039866 5.007640 4.812165 33 H 4.037118 5.143738 6.065552 6.028662 5.070156 34 H 1.079258 2.126780 3.392347 3.889182 3.387851 35 H 3.385423 2.127485 1.086031 2.172316 3.361031 36 H 3.947822 4.854800 4.842462 3.900619 2.686817 37 H 7.285785 8.490885 9.163990 8.798373 7.666059 38 H 8.994907 10.102076 10.580167 10.072867 8.995696 39 H 11.058333 12.059839 12.371480 11.771254 10.783217 40 H 9.913334 10.626467 10.454274 9.577055 8.820390 41 H 7.513289 8.310591 8.230716 7.364866 6.487245 42 H 4.061064 5.005069 5.089440 4.185912 2.943432 43 H 4.396168 5.619778 6.097688 5.469475 4.169045 21 22 23 24 25 21 C 0.000000 22 C 1.376945 0.000000 23 C 3.776150 2.414362 0.000000 24 C 3.516044 2.218350 1.403302 0.000000 25 C 4.792877 3.598272 2.551318 1.467602 0.000000 26 C 6.004963 4.716509 3.012221 2.499927 1.397114 27 C 7.201071 5.971522 4.393676 3.765455 2.413319 28 C 7.394762 6.315428 5.204139 4.250744 2.783364 29 C 6.455526 5.537602 4.960287 3.745630 2.413882 30 C 5.092590 4.157183 3.788734 2.470788 1.398102 31 C 8.773314 7.727946 6.606784 5.678729 4.211373 32 H 6.502421 7.732752 9.810360 9.939827 11.272997 33 H 4.633328 5.291263 6.670208 7.267165 8.716185 34 H 3.878532 4.599694 6.240128 6.583219 7.950662 35 H 6.010098 7.079264 9.170682 8.914626 9.955194 36 H 1.080695 2.083325 4.442311 3.854862 4.912665 37 H 4.819433 3.473711 1.077452 2.232065 2.933634 38 H 6.184186 4.827426 2.704205 2.736315 2.159458 39 H 8.132171 6.856259 5.044681 4.638570 3.393262 40 H 6.936742 6.178771 5.902661 4.610814 3.394535 41 H 4.465565 3.770897 4.061399 2.659498 2.142540 42 H 2.684596 3.865852 6.051881 5.870078 7.065295 43 H 2.813237 3.526827 5.232953 5.433404 6.755139 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403229 1.397353 0.000000 29 C 2.786040 2.424150 1.398208 0.000000 30 C 2.413046 2.784923 2.402423 1.381217 0.000000 31 C 3.707861 2.444857 1.428010 2.446483 3.707649 32 H 12.425297 13.664644 13.857841 12.840608 11.518268 33 H 9.578666 10.929158 11.474817 10.773126 9.402132 34 H 8.946347 10.225438 10.606831 9.789135 8.447542 35 H 11.194519 12.223354 12.142939 11.015377 9.868604 36 H 6.234879 7.305228 7.293866 6.206404 4.909547 37 H 2.874554 4.204856 5.250220 5.291676 4.305969 38 H 1.080133 2.124074 3.375576 3.866082 3.399034 39 H 2.140979 1.079809 2.151351 3.401732 3.864715 40 H 3.866009 3.401500 2.151854 1.079989 2.141015 41 H 3.387532 3.864509 3.385328 2.139530 1.079662 42 H 8.260692 9.410615 9.524257 8.513298 7.227963 43 H 7.753584 9.007605 9.373760 8.572746 7.247274 31 32 33 34 35 31 C 0.000000 32 H 15.211653 0.000000 33 H 12.894435 4.154526 0.000000 34 H 11.991963 5.008641 3.572875 0.000000 35 H 13.351905 5.625592 7.021266 4.248732 0.000000 36 H 8.610156 6.653134 5.401913 4.511807 5.828153 37 H 6.580276 10.666582 7.292634 6.987946 10.097947 38 H 4.566924 12.444710 9.315208 8.853348 11.462891 39 H 2.665388 14.558803 11.651988 11.032001 13.184422 40 H 2.667073 13.164967 11.392946 10.308059 11.141481 41 H 4.583014 10.754225 8.960337 7.903008 9.013987 42 H 10.847437 4.578905 3.826683 4.525832 6.122994 43 H 10.749853 5.144616 2.779308 4.438663 7.173344 36 37 38 39 40 36 H 0.000000 37 H 5.516851 0.000000 38 H 6.585791 2.201803 0.000000 39 H 8.302177 4.645019 2.446182 0.000000 40 H 6.530809 6.313317 4.946017 4.292149 0.000000 41 H 4.103887 4.788140 4.288538 4.944314 2.472272 42 H 2.671263 7.020541 8.426262 10.337926 8.855439 43 H 3.372046 6.051976 7.701709 9.822312 9.108587 41 42 43 41 H 0.000000 42 H 6.495989 0.000000 43 H 6.740231 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355783 0.0584257 0.0556270 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0830577689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 = 2822.0478660033 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.15D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.70D-07 NBFU= 980 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 985. Error on total polarization charges = 0.02532 SCF Done: E(RPW6B95D3) = -1757.22073763 A.U. after 18 cycles NFock= 18 Conv=0.55D-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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.15090435D+03 **** Warning!!: The smallest alpha delta epsilon is 0.43017442D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 985. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 13 New state 9 was old state 8 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 118 NMult 100 NNew 18 *********************************************************************** 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 0.2749 -1.2702 2.3099 7.0246 0.1517 2 -0.1034 0.3731 -0.9477 1.0480 0.0379 3 0.2204 -0.3516 1.1696 1.5403 0.0763 4 0.5481 0.1595 -1.7412 3.3577 0.2090 5 0.0929 0.1050 -0.2964 0.1075 0.0074 6 -0.0562 0.2667 0.2852 0.1556 0.0110 7 -0.1228 -0.0533 0.4848 0.2529 0.0186 8 0.0157 0.0252 -0.1603 0.0266 0.0021 9 0.1129 0.0998 -0.3448 0.1416 0.0120 10 0.3040 0.0603 -0.6865 0.5673 0.0486 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0092 0.0422 -0.0760 0.0076 0.1573 2 0.0057 -0.0206 0.0519 0.0032 0.0387 3 -0.0166 0.0265 -0.0877 0.0087 0.0778 4 -0.0518 -0.0150 0.1641 0.0299 0.2132 5 -0.0102 -0.0112 0.0313 0.0012 0.0077 6 0.0062 -0.0285 -0.0306 0.0018 0.0113 7 0.0136 0.0061 -0.0540 0.0031 0.0189 8 -0.0014 -0.0031 0.0197 0.0004 0.0022 9 -0.0153 -0.0129 0.0441 0.0023 0.0123 10 -0.0402 -0.0078 0.0893 0.0096 0.0501 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.5054 0.4154 0.3157 2 0.8238 -0.1824 -0.1773 3 -1.7021 0.3389 0.3518 4 2.1991 -1.4642 0.5732 5 0.8280 -0.3233 0.1044 6 0.1827 0.2213 -0.1761 7 -0.9112 0.4013 -0.1638 8 0.4438 0.0242 -0.6222 9 0.6941 -0.3440 0.2161 10 1.3902 -0.8714 0.7207 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0673 1.3671 -1.8890 -0.0103 -0.2616 -0.7620 2 0.0431 -0.6175 1.2724 -0.0031 0.1589 0.5759 3 -0.1162 0.7573 -2.2629 -0.1804 -0.2910 -1.0229 4 -0.4741 -0.2918 5.3432 -0.8240 -0.2027 2.2410 5 -0.2312 -0.3211 0.1416 -0.1248 0.2058 0.1842 6 0.0239 -0.6476 -1.2247 -0.0179 0.0791 -0.9777 7 0.0949 0.1773 -2.0584 0.2079 0.1070 -0.6433 8 -0.0599 -0.0815 0.4761 0.0215 0.1205 0.2640 9 -0.2195 -0.3652 1.0500 -0.2707 0.0333 0.4850 10 -0.5043 -0.1940 1.9747 -0.5797 0.0926 1.0684 <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 58.4998 -42.5384 145.6276 53.8630 86.95 2 -15.1920 -6.9595 12.3531 -3.2661 90.89 3 7.8186 -7.0761 59.6336 20.1254 87.80 4 -84.4132 -3.1425 102.6475 5.0306 89.76 5 17.9602 -10.6986 -17.8614 -3.5333 92.87 6 6.3446 -0.1741 -4.7113 0.4864 89.12 7 -1.8533 -3.4744 -1.6869 -2.3382 91.11 8 -34.0067 -40.2147 -2.0447 -25.4220 147.80 9 6.8142 9.6942 2.2454 6.2512 85.05 10 55.2240 47.4325 -19.0072 27.8831 85.05 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) 1 292.6187 373.1528 -515.7494 50.0074 2 60.2138 48.1220 -118.8348 -3.4997 3 265.2662 84.2628 -290.9698 19.5198 4 -852.4154 165.1844 705.8224 6.1971 5 -54.3924 23.9971 21.8819 -2.8378 6 7.2584 -41.7277 35.5188 0.3498 7 -79.1109 15.1361 56.1428 -2.6107 8 -4.9296 -0.4311 -70.5168 -25.2925 9 -55.4071 24.2903 52.6821 7.1885 10 -298.8370 37.1701 349.8835 29.4055 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0025 -0.0536 -0.1755 0.2317 0.1545 2 -0.0006 -0.0077 -0.0492 0.0575 0.0383 3 -0.0037 -0.0093 -0.1026 0.1155 0.0770 4 -0.0284 -0.0024 -0.2858 0.3166 0.2111 5 -0.0009 -0.0012 -0.0093 0.0114 0.0076 6 -0.0003 -0.0076 -0.0087 0.0167 0.0111 7 -0.0017 -0.0003 -0.0262 0.0282 0.0188 8 -0.0000 -0.0001 -0.0032 0.0033 0.0022 9 -0.0017 -0.0013 -0.0152 0.0182 0.0121 10 -0.0122 -0.0005 -0.0613 0.0740 0.0493 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8812 eV 1406.94 nm f=0.1517 =0.000 107 ->109 0.10160 108 ->109 0.75395 108 <-109 -0.29106 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1757.18835302 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 1.4777 eV 839.05 nm f=0.0379 =0.000 107 ->109 0.69773 108 ->109 -0.11163 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0211 eV 613.46 nm f=0.0763 =0.000 105 ->109 0.12187 106 ->109 0.69188 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.5404 eV 488.05 nm f=0.2090 =0.000 105 ->109 0.68199 106 ->109 -0.11749 108 ->110 -0.10236 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.8225 eV 439.28 nm f=0.0074 =0.000 104 ->109 0.68886 108 ->110 0.13723 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.8732 eV 431.51 nm f=0.0110 =0.000 104 ->109 -0.12852 105 ->109 0.11193 108 ->110 0.68173 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.0060 eV 412.46 nm f=0.0186 =0.000 103 ->109 0.70331 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2600 eV 380.33 nm f=0.0021 =0.000 99 ->109 0.55074 100 ->109 0.40766 101 ->109 0.14709 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.4474 eV 359.64 nm f=0.0120 =0.000 97 ->109 0.10133 101 ->109 0.26798 102 ->109 0.63669 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4955 eV 354.70 nm f=0.0486 =0.000 97 ->109 0.13467 99 ->109 -0.13671 101 ->109 0.60378 102 ->109 -0.30151 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31593 -24.88498 -24.87552 -19.33975 -14.56106 Alpha occ. eigenvalues -- -14.51181 -14.49718 -14.47828 -14.46502 -10.41570 Alpha occ. eigenvalues -- -10.40582 -10.38847 -10.38786 -10.38105 -10.37992 Alpha occ. eigenvalues -- -10.37091 -10.36874 -10.36391 -10.35898 -10.35319 Alpha occ. eigenvalues -- -10.34878 -10.34659 -10.33504 -10.33322 -10.33247 Alpha occ. eigenvalues -- -10.32998 -10.32537 -10.31073 -10.29894 -10.26584 Alpha occ. eigenvalues -- -8.12822 -6.06348 -6.06001 -6.05889 -1.27048 Alpha occ. eigenvalues -- -1.25591 -1.12984 -1.11447 -1.04732 -0.95933 Alpha occ. eigenvalues -- -0.95201 -0.92676 -0.90415 -0.88768 -0.88011 Alpha occ. eigenvalues -- -0.87698 -0.84421 -0.81053 -0.80894 -0.77830 Alpha occ. eigenvalues -- -0.76915 -0.75670 -0.70578 -0.69709 -0.66877 Alpha occ. eigenvalues -- -0.66501 -0.64935 -0.64165 -0.63775 -0.62656 Alpha occ. eigenvalues -- -0.61455 -0.59954 -0.58361 -0.57968 -0.56320 Alpha occ. eigenvalues -- -0.55752 -0.54903 -0.53724 -0.52670 -0.52539 Alpha occ. eigenvalues -- -0.50993 -0.50169 -0.49903 -0.49187 -0.48806 Alpha occ. eigenvalues -- -0.48720 -0.47363 -0.47127 -0.46596 -0.46450 Alpha occ. eigenvalues -- -0.45533 -0.45201 -0.44760 -0.44174 -0.43881 Alpha occ. eigenvalues -- -0.43668 -0.41929 -0.41532 -0.40701 -0.40333 Alpha occ. eigenvalues -- -0.39919 -0.39447 -0.38604 -0.37523 -0.37051 Alpha occ. eigenvalues -- -0.36633 -0.35502 -0.35240 -0.34390 -0.34242 Alpha occ. eigenvalues -- -0.32161 -0.31727 -0.30325 -0.29595 -0.28378 Alpha occ. eigenvalues -- -0.27438 -0.25482 -0.20804 Alpha virt. eigenvalues -- -0.16502 -0.08421 -0.03742 -0.02508 -0.01352 Alpha virt. eigenvalues -- -0.00966 -0.00624 -0.00440 0.00042 0.00286 Alpha virt. eigenvalues -- 0.00859 0.00924 0.01270 0.01555 0.01839 Alpha virt. eigenvalues -- 0.02052 0.02547 0.02665 0.03004 0.03228 Alpha virt. eigenvalues -- 0.03712 0.03833 0.04223 0.04410 0.04860 Alpha virt. eigenvalues -- 0.04902 0.05434 0.05639 0.06249 0.06333 Alpha virt. eigenvalues -- 0.06721 0.07056 0.07267 0.07428 0.07847 Alpha virt. eigenvalues -- 0.07927 0.08247 0.08467 0.08825 0.09119 Alpha virt. eigenvalues -- 0.09290 0.09993 0.10094 0.10256 0.10597 Alpha virt. eigenvalues -- 0.10941 0.11019 0.11201 0.11353 0.11812 Alpha virt. eigenvalues -- 0.12037 0.12351 0.12709 0.12724 0.12948 Alpha virt. eigenvalues -- 0.13081 0.13214 0.13397 0.13448 0.13593 Alpha virt. eigenvalues -- 0.13648 0.13779 0.14159 0.14457 0.14534 Alpha virt. eigenvalues -- 0.14795 0.14998 0.15179 0.15398 0.15655 Alpha virt. eigenvalues -- 0.15800 0.15973 0.16224 0.16619 0.16825 Alpha virt. eigenvalues -- 0.17032 0.17133 0.17683 0.17860 0.18004 Alpha virt. eigenvalues -- 0.18597 0.18730 0.18778 0.18994 0.19259 Alpha virt. eigenvalues -- 0.19363 0.19606 0.19698 0.20215 0.20560 Alpha virt. eigenvalues -- 0.20726 0.20873 0.21000 0.21473 0.21531 Alpha virt. eigenvalues -- 0.21825 0.21986 0.22355 0.22556 0.23032 Alpha virt. eigenvalues -- 0.23164 0.23298 0.23434 0.23791 0.24037 Alpha virt. eigenvalues -- 0.24367 0.24493 0.24804 0.25003 0.25268 Alpha virt. eigenvalues -- 0.25380 0.25627 0.25861 0.26098 0.26226 Alpha virt. eigenvalues -- 0.26405 0.26567 0.26892 0.27062 0.27481 Alpha virt. eigenvalues -- 0.27692 0.27745 0.27893 0.28542 0.28637 Alpha virt. eigenvalues -- 0.28731 0.29245 0.29447 0.29667 0.29813 Alpha virt. eigenvalues -- 0.30127 0.30276 0.30395 0.30646 0.31037 Alpha virt. eigenvalues -- 0.31440 0.31690 0.31886 0.32209 0.32473 Alpha virt. eigenvalues -- 0.32688 0.33306 0.33392 0.33879 0.34004 Alpha virt. eigenvalues -- 0.34085 0.34787 0.35114 0.35169 0.35590 Alpha virt. eigenvalues -- 0.35750 0.36179 0.36408 0.36701 0.36893 Alpha virt. eigenvalues -- 0.37347 0.37545 0.38088 0.38334 0.38739 Alpha virt. eigenvalues -- 0.38953 0.39396 0.39749 0.40116 0.40685 Alpha virt. eigenvalues -- 0.41051 0.41358 0.41646 0.41750 0.42091 Alpha virt. eigenvalues -- 0.42500 0.42527 0.42994 0.43405 0.43998 Alpha virt. eigenvalues -- 0.44122 0.44552 0.44843 0.45153 0.45626 Alpha virt. eigenvalues -- 0.45673 0.46273 0.46778 0.47089 0.47418 Alpha virt. eigenvalues -- 0.47730 0.48192 0.48549 0.48933 0.49353 Alpha virt. eigenvalues -- 0.49607 0.49847 0.50174 0.50871 0.51367 Alpha virt. eigenvalues -- 0.51595 0.51713 0.51771 0.52437 0.52814 Alpha virt. eigenvalues -- 0.53314 0.53617 0.53830 0.54105 0.54526 Alpha virt. eigenvalues -- 0.55200 0.55579 0.55674 0.56513 0.57173 Alpha virt. eigenvalues -- 0.57265 0.57864 0.57991 0.58109 0.58568 Alpha virt. eigenvalues -- 0.59031 0.59246 0.59362 0.59547 0.60234 Alpha virt. eigenvalues -- 0.60578 0.60827 0.61052 0.61451 0.61749 Alpha virt. eigenvalues -- 0.62576 0.62651 0.62746 0.63066 0.63491 Alpha virt. eigenvalues -- 0.64268 0.64751 0.64994 0.65217 0.65612 Alpha virt. eigenvalues -- 0.66009 0.66252 0.66624 0.67084 0.67578 Alpha virt. eigenvalues -- 0.67756 0.68079 0.68540 0.68769 0.68909 Alpha virt. eigenvalues -- 0.69069 0.69647 0.70016 0.70301 0.70736 Alpha virt. eigenvalues -- 0.70944 0.71154 0.71725 0.72341 0.72867 Alpha virt. eigenvalues -- 0.73191 0.73560 0.73746 0.73893 0.74191 Alpha virt. eigenvalues -- 0.74476 0.74787 0.75086 0.75689 0.76017 Alpha virt. eigenvalues -- 0.76172 0.76242 0.76576 0.77090 0.77398 Alpha virt. eigenvalues -- 0.77905 0.78121 0.78335 0.78609 0.79027 Alpha virt. eigenvalues -- 0.79387 0.79519 0.80217 0.80405 0.80760 Alpha virt. eigenvalues -- 0.81140 0.81593 0.81832 0.82439 0.82987 Alpha virt. eigenvalues -- 0.83202 0.83796 0.83999 0.84033 0.84461 Alpha virt. eigenvalues -- 0.85251 0.85570 0.86027 0.86418 0.86911 Alpha virt. eigenvalues -- 0.87353 0.87464 0.87677 0.88301 0.88686 Alpha virt. eigenvalues -- 0.88812 0.89106 0.89328 0.89792 0.89944 Alpha virt. eigenvalues -- 0.90551 0.90805 0.90824 0.91251 0.91257 Alpha virt. eigenvalues -- 0.91591 0.92026 0.92514 0.92819 0.92916 Alpha virt. eigenvalues -- 0.94041 0.94277 0.94677 0.94847 0.95152 Alpha virt. eigenvalues -- 0.95463 0.95912 0.96176 0.96664 0.96795 Alpha virt. eigenvalues -- 0.97415 0.97535 0.98068 0.98670 0.99007 Alpha virt. eigenvalues -- 0.99464 1.00601 1.00715 1.01121 1.01332 Alpha virt. eigenvalues -- 1.01836 1.01931 1.02431 1.02966 1.03794 Alpha virt. eigenvalues -- 1.03894 1.04983 1.05358 1.06009 1.06285 Alpha virt. eigenvalues -- 1.06373 1.07069 1.07369 1.07976 1.08927 Alpha virt. eigenvalues -- 1.09701 1.10000 1.10261 1.10719 1.10756 Alpha virt. eigenvalues -- 1.11204 1.12104 1.12609 1.12757 1.13591 Alpha virt. eigenvalues -- 1.14333 1.14754 1.15915 1.16118 1.16656 Alpha virt. eigenvalues -- 1.17212 1.17839 1.18538 1.18690 1.19219 Alpha virt. eigenvalues -- 1.20002 1.20273 1.21234 1.21829 1.22191 Alpha virt. eigenvalues -- 1.22311 1.23833 1.23937 1.24232 1.24672 Alpha virt. eigenvalues -- 1.25632 1.26062 1.26408 1.27943 1.27985 Alpha virt. eigenvalues -- 1.28882 1.28989 1.29533 1.30311 1.30629 Alpha virt. eigenvalues -- 1.31690 1.31902 1.32370 1.32895 1.33580 Alpha virt. eigenvalues -- 1.33882 1.34015 1.35236 1.36208 1.36593 Alpha virt. eigenvalues -- 1.37324 1.37709 1.39728 1.40133 1.40934 Alpha virt. eigenvalues -- 1.41268 1.42072 1.42407 1.43038 1.43275 Alpha virt. eigenvalues -- 1.44016 1.44162 1.44884 1.45439 1.45778 Alpha virt. eigenvalues -- 1.46213 1.46331 1.47215 1.47767 1.48267 Alpha virt. eigenvalues -- 1.49674 1.50512 1.50879 1.51944 1.52362 Alpha virt. eigenvalues -- 1.53022 1.53449 1.54072 1.54860 1.55731 Alpha virt. eigenvalues -- 1.56111 1.56299 1.56656 1.57407 1.58097 Alpha virt. eigenvalues -- 1.58640 1.59988 1.60813 1.61809 1.62800 Alpha virt. eigenvalues -- 1.63021 1.63783 1.64857 1.66129 1.67088 Alpha virt. eigenvalues -- 1.68033 1.68715 1.68929 1.69682 1.70464 Alpha virt. eigenvalues -- 1.71176 1.72833 1.73583 1.73844 1.74288 Alpha virt. eigenvalues -- 1.75017 1.75746 1.77154 1.77362 1.78481 Alpha virt. eigenvalues -- 1.79483 1.80020 1.80846 1.81158 1.81702 Alpha virt. eigenvalues -- 1.82700 1.84606 1.85015 1.85591 1.87634 Alpha virt. eigenvalues -- 1.87869 1.88371 1.88853 1.89430 1.91487 Alpha virt. eigenvalues -- 1.93350 1.96111 1.96897 1.97049 1.97638 Alpha virt. eigenvalues -- 1.98356 1.98770 2.00327 2.00684 2.01829 Alpha virt. eigenvalues -- 2.03498 2.04495 2.04820 2.05044 2.05344 Alpha virt. eigenvalues -- 2.06508 2.06761 2.07473 2.08812 2.09381 Alpha virt. eigenvalues -- 2.10058 2.11160 2.12582 2.13273 2.14365 Alpha virt. eigenvalues -- 2.15091 2.15884 2.16032 2.17635 2.19557 Alpha virt. eigenvalues -- 2.21126 2.23907 2.24483 2.25503 2.25857 Alpha virt. eigenvalues -- 2.27149 2.28881 2.29672 2.30278 2.30847 Alpha virt. eigenvalues -- 2.33150 2.33610 2.35654 2.37180 2.38616 Alpha virt. eigenvalues -- 2.40244 2.42016 2.44398 2.44616 2.45229 Alpha virt. eigenvalues -- 2.46903 2.47693 2.47872 2.51240 2.51808 Alpha virt. eigenvalues -- 2.52802 2.53715 2.55187 2.56046 2.56771 Alpha virt. eigenvalues -- 2.58400 2.59994 2.60502 2.62823 2.65140 Alpha virt. eigenvalues -- 2.65583 2.66518 2.68735 2.70796 2.72281 Alpha virt. eigenvalues -- 2.72536 2.74092 2.74715 2.77400 2.79414 Alpha virt. eigenvalues -- 2.80141 2.80804 2.81652 2.83142 2.84015 Alpha virt. eigenvalues -- 2.85405 2.86785 2.87578 2.88573 2.89271 Alpha virt. eigenvalues -- 2.90616 2.90906 2.91223 2.91828 2.93198 Alpha virt. eigenvalues -- 2.93455 2.93824 2.94761 2.95091 2.96458 Alpha virt. eigenvalues -- 2.97273 2.98608 2.99686 3.00469 3.01637 Alpha virt. eigenvalues -- 3.02736 3.03384 3.04560 3.05322 3.06176 Alpha virt. eigenvalues -- 3.07109 3.08104 3.11385 3.12401 3.12656 Alpha virt. eigenvalues -- 3.13336 3.13844 3.14346 3.14595 3.15407 Alpha virt. eigenvalues -- 3.16160 3.17733 3.19953 3.20299 3.20605 Alpha virt. eigenvalues -- 3.22110 3.22173 3.22629 3.24126 3.24848 Alpha virt. eigenvalues -- 3.25969 3.26364 3.26795 3.27887 3.28017 Alpha virt. eigenvalues -- 3.29929 3.30669 3.30914 3.31314 3.32049 Alpha virt. eigenvalues -- 3.33814 3.33958 3.35045 3.36237 3.37133 Alpha virt. eigenvalues -- 3.38031 3.38172 3.38890 3.39438 3.40125 Alpha virt. eigenvalues -- 3.40625 3.40737 3.41162 3.41698 3.41957 Alpha virt. eigenvalues -- 3.42846 3.43045 3.44586 3.44716 3.45382 Alpha virt. eigenvalues -- 3.45607 3.46378 3.46737 3.47442 3.47832 Alpha virt. eigenvalues -- 3.48762 3.49906 3.50259 3.50669 3.51581 Alpha virt. eigenvalues -- 3.52359 3.53292 3.54139 3.54257 3.54903 Alpha virt. eigenvalues -- 3.55393 3.56079 3.57090 3.57187 3.57539 Alpha virt. eigenvalues -- 3.58019 3.58482 3.59208 3.59736 3.60147 Alpha virt. eigenvalues -- 3.60444 3.61656 3.62509 3.62812 3.63077 Alpha virt. eigenvalues -- 3.63525 3.63771 3.64362 3.64823 3.65376 Alpha virt. eigenvalues -- 3.66755 3.67998 3.68857 3.69297 3.69889 Alpha virt. eigenvalues -- 3.70579 3.70773 3.71676 3.73343 3.73868 Alpha virt. eigenvalues -- 3.74301 3.75337 3.75753 3.76600 3.78053 Alpha virt. eigenvalues -- 3.80514 3.80681 3.81839 3.82515 3.83381 Alpha virt. eigenvalues -- 3.84264 3.84495 3.85353 3.86643 3.86934 Alpha virt. eigenvalues -- 3.88209 3.89098 3.89735 3.90060 3.91447 Alpha virt. eigenvalues -- 3.92170 3.94248 3.96181 3.97223 3.97768 Alpha virt. eigenvalues -- 3.98339 3.99566 3.99948 4.00778 4.01291 Alpha virt. eigenvalues -- 4.01916 4.03379 4.04616 4.05045 4.05967 Alpha virt. eigenvalues -- 4.06509 4.08209 4.08671 4.09661 4.10494 Alpha virt. eigenvalues -- 4.11341 4.11886 4.13280 4.15510 4.16035 Alpha virt. eigenvalues -- 4.18132 4.18762 4.23089 4.24777 4.28607 Alpha virt. eigenvalues -- 4.31251 4.37076 4.38875 4.44082 4.47857 Alpha virt. eigenvalues -- 4.51481 4.52107 4.53834 4.61960 4.62615 Alpha virt. eigenvalues -- 4.64822 4.65728 4.73697 4.76612 4.77837 Alpha virt. eigenvalues -- 4.78119 4.79502 4.81725 4.85098 4.85810 Alpha virt. eigenvalues -- 4.94003 4.96117 4.96799 4.99305 5.00152 Alpha virt. eigenvalues -- 5.00968 5.04473 5.07022 5.08594 5.09740 Alpha virt. eigenvalues -- 5.10872 5.13266 5.14726 5.16199 5.16811 Alpha virt. eigenvalues -- 5.20868 5.25499 5.26191 5.27462 5.30130 Alpha virt. eigenvalues -- 5.33271 5.37819 5.39449 5.45875 5.51867 Alpha virt. eigenvalues -- 5.53077 5.59533 5.60400 5.65062 5.73104 Alpha virt. eigenvalues -- 5.77883 5.90896 5.92297 6.40977 6.51105 Alpha virt. eigenvalues -- 6.54696 6.64466 6.80541 6.84366 6.94746 Alpha virt. eigenvalues -- 7.00467 7.13055 7.18895 7.40470 8.19445 Alpha virt. eigenvalues -- 8.20651 8.21862 8.23328 8.27198 8.29019 Alpha virt. eigenvalues -- 8.30049 8.30329 8.31448 8.34906 8.36983 Alpha virt. eigenvalues -- 8.38274 8.38587 8.41346 8.44149 8.46103 Alpha virt. eigenvalues -- 8.47207 8.48942 8.49580 8.51663 8.52064 Alpha virt. eigenvalues -- 8.52256 8.54246 8.60787 8.61717 8.64134 Alpha virt. eigenvalues -- 8.64826 8.66206 8.70172 8.70604 8.70998 Alpha virt. eigenvalues -- 8.71372 8.72848 8.73397 8.75384 8.78996 Alpha virt. eigenvalues -- 8.80688 8.82857 8.87668 8.92639 9.09680 Alpha virt. eigenvalues -- 9.16247 9.20801 9.22906 9.26718 9.29074 Alpha virt. eigenvalues -- 9.51132 9.58160 9.75454 9.77893 17.35236 Alpha virt. eigenvalues -- 17.77691 17.87663 23.74610 23.76301 23.87144 Alpha virt. eigenvalues -- 23.96223 23.98714 24.02144 24.08518 24.09573 Alpha virt. eigenvalues -- 24.10317 24.10761 24.11241 24.14037 24.14713 Alpha virt. eigenvalues -- 24.16726 24.21371 24.22626 24.24455 24.26056 Alpha virt. eigenvalues -- 24.26595 24.29735 24.30577 35.67672 35.67873 Alpha virt. eigenvalues -- 35.78033 35.80168 35.93576 50.17238 66.96243 Alpha virt. eigenvalues -- 67.00136 189.56193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.284321 -0.000033 -0.002015 -0.017253 -0.038558 0.000863 2 F -0.000033 9.363374 0.000248 0.000861 0.001394 -0.000000 3 F -0.002015 0.000248 9.298233 -0.005338 -0.000402 0.000235 4 O -0.017253 0.000861 -0.005338 8.327069 0.074614 0.001548 5 H -0.038558 0.001394 -0.000402 0.074614 0.649092 -0.002258 6 N 0.000863 -0.000000 0.000235 0.001548 -0.002258 6.937853 7 N 0.001078 -0.000721 -0.009096 0.013483 0.001349 -0.027402 8 N 0.023001 0.000991 -0.011184 0.012857 -0.047873 0.050145 9 N -0.112751 -0.000013 -0.003156 0.008744 0.010345 -0.000009 10 N 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000452 -0.003623 -0.000057 0.000157 -0.000658 0.237212 12 C -0.002761 -0.001800 0.000200 -0.016903 0.026519 0.248576 13 C -0.143477 -0.001456 0.082052 -0.129688 0.025318 0.000092 14 C -0.738682 0.014137 -0.170649 0.500488 -0.232324 0.021454 15 C -0.128808 -0.020215 -0.080192 -0.212526 0.210905 -0.028610 16 C -0.072287 -0.088606 -0.001222 -0.030894 0.017797 0.008408 17 C -0.040046 0.370525 -0.017866 0.124210 -0.092178 0.013952 18 C -0.012115 -0.270778 0.041220 0.010794 0.040632 -0.008989 19 C 0.045679 -0.010406 -0.084318 0.035380 -0.032596 0.006660 20 C 0.196183 -0.008335 0.188186 -0.002447 0.019573 0.006882 21 C -0.215562 0.008490 0.006568 0.023924 -0.072874 0.014043 22 C 0.334280 0.000106 0.077431 -0.275394 0.058570 0.006434 23 C -2.362409 -0.000023 0.000169 0.068478 0.031565 -0.000273 24 C 1.448835 -0.000085 0.003394 -0.082263 0.083366 0.000159 25 C 0.296315 -0.000002 -0.000760 -0.006081 0.004014 0.000001 26 C -0.336356 -0.000000 0.000085 -0.002076 0.004845 -0.000003 27 C -0.110195 0.000000 0.000003 -0.000025 -0.000061 -0.000000 28 C -0.015188 -0.000000 -0.000011 -0.000078 0.000128 0.000000 29 C -0.001740 0.000000 0.000016 0.000408 -0.000099 0.000000 30 C 0.322342 0.000000 0.000339 -0.000105 -0.002150 0.000006 31 C -0.006951 -0.000000 -0.000000 -0.000000 0.000001 -0.000000 32 H 0.000085 0.000261 0.000229 -0.000371 -0.000219 -0.020112 33 H -0.000468 -0.000068 0.000176 0.000937 -0.006503 -0.003121 34 H 0.031045 -0.025275 -0.003071 -0.004028 -0.031859 -0.000339 35 H -0.000020 -0.008633 -0.003278 -0.000443 0.000084 0.000178 36 H 0.062672 -0.000248 0.017967 0.015239 0.001926 -0.000362 37 H -0.198656 0.000001 -0.000012 0.003064 0.001401 0.000001 38 H 0.010697 -0.000000 0.000005 -0.000293 -0.000046 -0.000000 39 H -0.000374 0.000000 -0.000000 0.000005 0.000004 0.000000 40 H -0.000690 -0.000000 0.000003 0.000005 0.000001 -0.000000 41 H 0.010789 0.000001 0.000033 -0.000365 -0.000368 0.000003 42 H 0.012208 0.000158 -0.026207 0.012227 -0.005762 -0.001151 43 H -0.023009 -0.000125 0.003762 -0.008605 -0.000159 0.000224 7 8 9 10 11 12 1 S 0.001078 0.023001 -0.112751 0.000003 -0.000452 -0.002761 2 F -0.000721 0.000991 -0.000013 0.000000 -0.003623 -0.001800 3 F -0.009096 -0.011184 -0.003156 0.000000 -0.000057 0.000200 4 O 0.013483 0.012857 0.008744 0.000000 0.000157 -0.016903 5 H 0.001349 -0.047873 0.010345 0.000000 -0.000658 0.026519 6 N -0.027402 0.050145 -0.000009 -0.000000 0.237212 0.248576 7 N 7.083010 0.034455 0.000242 0.000000 0.300241 -0.110267 8 N 0.034455 6.728670 -0.002887 0.000000 -0.121481 0.393913 9 N 0.000242 -0.002887 7.158053 0.000008 -0.000083 0.000844 10 N 0.000000 0.000000 0.000008 6.971359 -0.000000 0.000000 11 C 0.300241 -0.121481 -0.000083 -0.000000 5.129786 -0.190941 12 C -0.110267 0.393913 0.000844 0.000000 -0.190941 5.395459 13 C -0.134694 -0.111859 -0.015910 -0.000000 -0.001504 -0.266551 14 C -0.000813 -0.368946 0.029562 0.000001 0.126894 -0.189393 15 C 0.054938 -0.009668 0.104961 0.000000 -0.046665 0.328811 16 C 0.060362 0.032336 0.010396 -0.000000 -0.009207 0.065817 17 C -0.028290 0.002681 -0.000090 -0.000000 0.000938 -0.099304 18 C -0.026801 -0.033305 0.001950 0.000000 0.016470 0.016475 19 C 0.072710 0.090047 -0.013872 -0.000000 -0.002107 -0.013605 20 C 0.053269 -0.010299 -0.010056 0.000000 -0.020413 0.013988 21 C 0.021830 0.176646 0.116770 -0.000006 0.005984 -0.176110 22 C -0.007710 -0.152360 -0.193222 0.000148 0.006361 -0.115806 23 C 0.000582 -0.002800 -0.009894 0.000345 -0.000095 0.000599 24 C -0.002636 -0.010618 0.152121 -0.000228 -0.000569 -0.003670 25 C -0.000128 -0.001090 -0.175120 0.023485 -0.000010 -0.000359 26 C -0.000049 -0.000065 -0.093494 0.010843 -0.000005 -0.000082 27 C -0.000000 0.000009 -0.020718 -0.051224 0.000000 0.000001 28 C -0.000000 -0.000010 0.029829 0.471770 -0.000000 -0.000004 29 C 0.000015 0.000007 0.031671 -0.017413 0.000002 0.000023 30 C 0.000105 0.000209 0.197084 -0.013595 -0.000000 0.000067 31 C -0.000000 -0.000001 -0.001470 -0.080923 0.000000 -0.000000 32 H -0.056033 0.030184 -0.000007 -0.000000 0.374784 -0.016256 33 H -0.005089 -0.027754 0.000144 -0.000000 -0.022727 0.390562 34 H 0.001002 0.029095 -0.001230 0.000000 -0.003648 -0.004474 35 H 0.000575 -0.001685 0.000023 0.000000 -0.000155 -0.000265 36 H -0.010241 -0.017555 -0.060265 0.000001 0.001804 -0.004333 37 H 0.000042 0.000077 0.014431 0.000034 -0.000008 -0.000167 38 H -0.000004 -0.000016 0.003307 -0.000073 0.000001 -0.000005 39 H 0.000000 0.000000 -0.000441 -0.004483 0.000000 0.000000 40 H -0.000000 -0.000001 0.001070 -0.004256 0.000000 0.000001 41 H 0.000049 0.000129 -0.034000 -0.000070 -0.000003 -0.000029 42 H 0.009524 0.035118 0.000452 -0.000000 -0.003143 0.007206 43 H 0.018472 -0.057041 -0.003019 0.000000 -0.011262 -0.003226 13 14 15 16 17 18 1 S -0.143477 -0.738682 -0.128808 -0.072287 -0.040046 -0.012115 2 F -0.001456 0.014137 -0.020215 -0.088606 0.370525 -0.270778 3 F 0.082052 -0.170649 -0.080192 -0.001222 -0.017866 0.041220 4 O -0.129688 0.500488 -0.212526 -0.030894 0.124210 0.010794 5 H 0.025318 -0.232324 0.210905 0.017797 -0.092178 0.040632 6 N 0.000092 0.021454 -0.028610 0.008408 0.013952 -0.008989 7 N -0.134694 -0.000813 0.054938 0.060362 -0.028290 -0.026801 8 N -0.111859 -0.368946 -0.009668 0.032336 0.002681 -0.033305 9 N -0.015910 0.029562 0.104961 0.010396 -0.000090 0.001950 10 N -0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000000 11 C -0.001504 0.126894 -0.046665 -0.009207 0.000938 0.016470 12 C -0.266551 -0.189393 0.328811 0.065817 -0.099304 0.016475 13 C 9.312503 -0.854961 -0.090696 -0.299720 0.187711 0.070327 14 C -0.854961 15.169466 1.034178 -0.602960 0.547102 0.012159 15 C -0.090696 1.034178 10.758573 0.262176 -1.815352 0.196257 16 C -0.299720 -0.602960 0.262176 8.089977 -1.073460 -0.604328 17 C 0.187711 0.547102 -1.815352 -1.073460 9.296911 -0.720952 18 C 0.070327 0.012159 0.196257 -0.604328 -0.720952 6.922652 19 C -0.743069 -1.037326 -2.203879 0.493255 0.305332 -0.381227 20 C -0.326612 -1.644258 0.649034 -0.043340 -0.658708 0.062776 21 C -0.824552 -0.980059 -1.843242 -0.348565 0.111691 -0.102251 22 C -0.353931 -2.342987 -1.954995 0.038190 -0.052055 0.057126 23 C 0.092398 0.548080 0.020839 0.075891 0.024671 -0.004179 24 C 0.079016 -2.644530 0.207374 -0.131458 -0.083550 0.025734 25 C 0.020771 -0.248124 0.029580 -0.011925 -0.004143 0.001103 26 C 0.019249 -0.144252 0.014733 -0.005696 -0.001902 0.000444 27 C 0.001609 0.029016 0.000549 0.000138 0.000073 -0.000040 28 C 0.000338 -0.019332 -0.000305 -0.000116 -0.000030 0.000009 29 C -0.005262 0.034552 -0.001372 0.002284 0.000553 -0.000183 30 C -0.029640 -0.116353 -0.033687 -0.000841 -0.000655 0.000232 31 C 0.000083 -0.000292 -0.000004 0.000050 0.000011 -0.000005 32 H 0.035912 -0.016964 -0.000411 -0.005036 0.005099 -0.002434 33 H 0.075657 -0.026739 -0.028007 0.006485 0.016449 0.000943 34 H -0.085844 -0.093383 -0.075432 0.443148 -0.078621 -0.072051 35 H -0.001617 0.010575 0.001634 -0.013721 -0.088237 0.395071 36 H 0.188093 -0.195261 -0.024073 -0.013926 0.037168 -0.000090 37 H -0.001195 0.036807 -0.001229 0.003333 0.001027 -0.000084 38 H 0.000885 -0.013822 -0.000365 -0.000503 -0.000129 0.000017 39 H -0.000026 0.000587 0.000012 0.000011 0.000003 -0.000001 40 H 0.000070 0.001260 0.000188 0.000025 0.000016 -0.000004 41 H -0.003802 -0.017717 -0.005927 0.000000 -0.000488 -0.000104 42 H 0.150554 -0.107473 -0.202280 0.011907 0.008348 0.004578 43 H 0.469821 -0.015304 0.013904 -0.015109 -0.000019 -0.002375 19 20 21 22 23 24 1 S 0.045679 0.196183 -0.215562 0.334280 -2.362409 1.448835 2 F -0.010406 -0.008335 0.008490 0.000106 -0.000023 -0.000085 3 F -0.084318 0.188186 0.006568 0.077431 0.000169 0.003394 4 O 0.035380 -0.002447 0.023924 -0.275394 0.068478 -0.082263 5 H -0.032596 0.019573 -0.072874 0.058570 0.031565 0.083366 6 N 0.006660 0.006882 0.014043 0.006434 -0.000273 0.000159 7 N 0.072710 0.053269 0.021830 -0.007710 0.000582 -0.002636 8 N 0.090047 -0.010299 0.176646 -0.152360 -0.002800 -0.010618 9 N -0.013872 -0.010056 0.116770 -0.193222 -0.009894 0.152121 10 N -0.000000 0.000000 -0.000006 0.000148 0.000345 -0.000228 11 C -0.002107 -0.020413 0.005984 0.006361 -0.000095 -0.000569 12 C -0.013605 0.013988 -0.176110 -0.115806 0.000599 -0.003670 13 C -0.743069 -0.326612 -0.824552 -0.353931 0.092398 0.079016 14 C -1.037326 -1.644258 -0.980059 -2.342987 0.548080 -2.644530 15 C -2.203879 0.649034 -1.843242 -1.954995 0.020839 0.207374 16 C 0.493255 -0.043340 -0.348565 0.038190 0.075891 -0.131458 17 C 0.305332 -0.658708 0.111691 -0.052055 0.024671 -0.083550 18 C -0.381227 0.062776 -0.102251 0.057126 -0.004179 0.025734 19 C 12.200143 -2.586959 0.449123 0.335278 -0.004374 -0.093486 20 C -2.586959 9.576204 -0.238170 0.623686 -0.116622 0.248788 21 C 0.449123 -0.238170 8.858122 0.024164 0.573052 0.420764 22 C 0.335278 0.623686 0.024164 15.919270 0.111299 -4.416408 23 C -0.004374 -0.116622 0.573052 0.111299 11.012868 -3.037585 24 C -0.093486 0.248788 0.420764 -4.416408 -3.037585 13.144390 25 C -0.013022 0.004365 -0.027133 -0.590679 -0.689805 1.444419 26 C -0.004372 -0.002672 0.136626 -2.112343 -0.283500 0.203115 27 C -0.000193 -0.002205 0.009309 0.312737 -0.079171 0.130276 28 C 0.000160 0.000622 -0.010343 -0.287319 -0.262386 -0.484696 29 C 0.002541 -0.001032 0.040486 0.395188 0.634730 0.254736 30 C 0.011473 0.028535 -0.278983 -0.037318 -1.489750 -0.353403 31 C -0.000003 -0.000178 0.004146 -0.017234 -0.006894 0.026665 32 H -0.006912 0.005881 0.000264 0.000245 0.000055 0.000077 33 H -0.007290 -0.006937 -0.004651 0.000780 0.000208 -0.000641 34 H 0.072742 0.041320 0.060309 0.034110 -0.012955 0.004208 35 H -0.026319 0.023719 -0.000772 0.000442 -0.000073 -0.000024 36 H 0.031620 0.008116 0.135793 -0.055612 -0.064237 0.000169 37 H 0.000316 -0.002269 0.018164 0.066909 0.581816 -0.230772 38 H -0.000095 0.000356 -0.003148 -0.107821 -0.106639 0.039507 39 H 0.000003 -0.000011 0.000252 0.012195 0.019623 0.016988 40 H -0.000065 -0.000209 0.001961 0.007133 0.008594 0.007797 41 H 0.002348 0.003879 -0.019746 0.025789 -0.026166 0.026080 42 H 0.007698 0.038251 0.185617 0.104429 -0.007047 0.016809 43 H -0.006670 -0.011241 0.003307 -0.026063 0.027800 -0.020972 25 26 27 28 29 30 1 S 0.296315 -0.336356 -0.110195 -0.015188 -0.001740 0.322342 2 F -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 F -0.000760 0.000085 0.000003 -0.000011 0.000016 0.000339 4 O -0.006081 -0.002076 -0.000025 -0.000078 0.000408 -0.000105 5 H 0.004014 0.004845 -0.000061 0.000128 -0.000099 -0.002150 6 N 0.000001 -0.000003 -0.000000 0.000000 0.000000 0.000006 7 N -0.000128 -0.000049 -0.000000 -0.000000 0.000015 0.000105 8 N -0.001090 -0.000065 0.000009 -0.000010 0.000007 0.000209 9 N -0.175120 -0.093494 -0.020718 0.029829 0.031671 0.197084 10 N 0.023485 0.010843 -0.051224 0.471770 -0.017413 -0.013595 11 C -0.000010 -0.000005 0.000000 -0.000000 0.000002 -0.000000 12 C -0.000359 -0.000082 0.000001 -0.000004 0.000023 0.000067 13 C 0.020771 0.019249 0.001609 0.000338 -0.005262 -0.029640 14 C -0.248124 -0.144252 0.029016 -0.019332 0.034552 -0.116353 15 C 0.029580 0.014733 0.000549 -0.000305 -0.001372 -0.033687 16 C -0.011925 -0.005696 0.000138 -0.000116 0.002284 -0.000841 17 C -0.004143 -0.001902 0.000073 -0.000030 0.000553 -0.000655 18 C 0.001103 0.000444 -0.000040 0.000009 -0.000183 0.000232 19 C -0.013022 -0.004372 -0.000193 0.000160 0.002541 0.011473 20 C 0.004365 -0.002672 -0.002205 0.000622 -0.001032 0.028535 21 C -0.027133 0.136626 0.009309 -0.010343 0.040486 -0.278983 22 C -0.590679 -2.112343 0.312737 -0.287319 0.395188 -0.037318 23 C -0.689805 -0.283500 -0.079171 -0.262386 0.634730 -1.489750 24 C 1.444419 0.203115 0.130276 -0.484696 0.254736 -0.353403 25 C 6.643676 0.574356 -0.869755 -0.288441 -0.504280 0.505772 26 C 0.574356 8.748699 -0.382524 0.970706 -1.354939 0.480579 27 C -0.869755 -0.382524 8.062772 -0.336080 -0.557409 -0.731255 28 C -0.288441 0.970706 -0.336080 8.186756 -0.326320 0.818699 29 C -0.504280 -1.354939 -0.557409 -0.326320 8.440484 -1.155553 30 C 0.505772 0.480579 -0.731255 0.818699 -1.155553 7.791804 31 C -0.804733 -0.495931 0.595270 -3.345511 0.033062 -0.200123 32 H 0.000006 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000171 -0.000024 -0.000006 -0.000002 0.000001 -0.000061 34 H -0.000055 -0.000552 -0.000065 -0.000001 0.000025 0.000819 35 H -0.000011 -0.000008 -0.000001 -0.000000 0.000004 0.000004 36 H 0.040729 0.014513 0.001653 0.003144 -0.022262 0.002984 37 H -0.029396 -0.048411 -0.016054 -0.007011 0.038144 -0.034127 38 H -0.100684 0.595018 -0.007204 0.073440 -0.100453 0.073355 39 H 0.063182 -0.061851 0.399940 -0.076917 0.050272 -0.041408 40 H 0.021461 -0.019499 0.034752 -0.051177 0.437225 -0.090827 41 H -0.057093 0.018968 -0.014466 0.013537 -0.013322 0.439741 42 H -0.001544 -0.000186 -0.000173 -0.000002 0.000392 0.001493 43 H 0.000696 0.001954 0.000513 -0.000026 -0.000407 -0.003555 31 32 33 34 35 36 1 S -0.006951 0.000085 -0.000468 0.031045 -0.000020 0.062672 2 F -0.000000 0.000261 -0.000068 -0.025275 -0.008633 -0.000248 3 F -0.000000 0.000229 0.000176 -0.003071 -0.003278 0.017967 4 O -0.000000 -0.000371 0.000937 -0.004028 -0.000443 0.015239 5 H 0.000001 -0.000219 -0.006503 -0.031859 0.000084 0.001926 6 N -0.000000 -0.020112 -0.003121 -0.000339 0.000178 -0.000362 7 N -0.000000 -0.056033 -0.005089 0.001002 0.000575 -0.010241 8 N -0.000001 0.030184 -0.027754 0.029095 -0.001685 -0.017555 9 N -0.001470 -0.000007 0.000144 -0.001230 0.000023 -0.060265 10 N -0.080923 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.374784 -0.022727 -0.003648 -0.000155 0.001804 12 C -0.000000 -0.016256 0.390562 -0.004474 -0.000265 -0.004333 13 C 0.000083 0.035912 0.075657 -0.085844 -0.001617 0.188093 14 C -0.000292 -0.016964 -0.026739 -0.093383 0.010575 -0.195261 15 C -0.000004 -0.000411 -0.028007 -0.075432 0.001634 -0.024073 16 C 0.000050 -0.005036 0.006485 0.443148 -0.013721 -0.013926 17 C 0.000011 0.005099 0.016449 -0.078621 -0.088237 0.037168 18 C -0.000005 -0.002434 0.000943 -0.072051 0.395071 -0.000090 19 C -0.000003 -0.006912 -0.007290 0.072742 -0.026319 0.031620 20 C -0.000178 0.005881 -0.006937 0.041320 0.023719 0.008116 21 C 0.004146 0.000264 -0.004651 0.060309 -0.000772 0.135793 22 C -0.017234 0.000245 0.000780 0.034110 0.000442 -0.055612 23 C -0.006894 0.000055 0.000208 -0.012955 -0.000073 -0.064237 24 C 0.026665 0.000077 -0.000641 0.004208 -0.000024 0.000169 25 C -0.804733 0.000006 -0.000171 -0.000055 -0.000011 0.040729 26 C -0.495931 0.000003 -0.000024 -0.000552 -0.000008 0.014513 27 C 0.595270 0.000000 -0.000006 -0.000065 -0.000001 0.001653 28 C -3.345511 0.000000 -0.000002 -0.000001 -0.000000 0.003144 29 C 0.033062 -0.000001 0.000001 0.000025 0.000004 -0.022262 30 C -0.200123 -0.000005 -0.000061 0.000819 0.000004 0.002984 31 C 11.054307 0.000000 0.000000 -0.000002 -0.000000 0.000064 32 H 0.000000 0.637042 0.004481 -0.000203 -0.000208 0.000768 33 H 0.000000 0.004481 0.599467 -0.000402 -0.000005 0.000325 34 H -0.000002 -0.000203 -0.000402 0.729290 0.002375 -0.005941 35 H -0.000000 -0.000208 -0.000005 0.002375 0.632288 -0.000314 36 H 0.000064 0.000768 0.000325 -0.005941 -0.000314 0.823794 37 H 0.000821 -0.000000 0.000151 -0.000443 -0.000003 -0.003464 38 H 0.015239 0.000000 -0.000007 0.000004 -0.000000 0.001547 39 H -0.060740 -0.000000 0.000000 -0.000000 0.000000 -0.000101 40 H -0.032672 0.000000 0.000000 -0.000003 0.000000 0.000324 41 H 0.003795 -0.000001 -0.000024 0.000216 0.000001 -0.010485 42 H 0.000004 -0.002612 0.008660 0.005296 0.000065 -0.044115 43 H 0.000006 0.000852 -0.013351 -0.004613 0.000044 0.005739 37 38 39 40 41 42 1 S -0.198656 0.010697 -0.000374 -0.000690 0.010789 0.012208 2 F 0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000158 3 F -0.000012 0.000005 -0.000000 0.000003 0.000033 -0.026207 4 O 0.003064 -0.000293 0.000005 0.000005 -0.000365 0.012227 5 H 0.001401 -0.000046 0.000004 0.000001 -0.000368 -0.005762 6 N 0.000001 -0.000000 0.000000 -0.000000 0.000003 -0.001151 7 N 0.000042 -0.000004 0.000000 -0.000000 0.000049 0.009524 8 N 0.000077 -0.000016 0.000000 -0.000001 0.000129 0.035118 9 N 0.014431 0.003307 -0.000441 0.001070 -0.034000 0.000452 10 N 0.000034 -0.000073 -0.004483 -0.004256 -0.000070 -0.000000 11 C -0.000008 0.000001 0.000000 0.000000 -0.000003 -0.003143 12 C -0.000167 -0.000005 0.000000 0.000001 -0.000029 0.007206 13 C -0.001195 0.000885 -0.000026 0.000070 -0.003802 0.150554 14 C 0.036807 -0.013822 0.000587 0.001260 -0.017717 -0.107473 15 C -0.001229 -0.000365 0.000012 0.000188 -0.005927 -0.202280 16 C 0.003333 -0.000503 0.000011 0.000025 0.000000 0.011907 17 C 0.001027 -0.000129 0.000003 0.000016 -0.000488 0.008348 18 C -0.000084 0.000017 -0.000001 -0.000004 -0.000104 0.004578 19 C 0.000316 -0.000095 0.000003 -0.000065 0.002348 0.007698 20 C -0.002269 0.000356 -0.000011 -0.000209 0.003879 0.038251 21 C 0.018164 -0.003148 0.000252 0.001961 -0.019746 0.185617 22 C 0.066909 -0.107821 0.012195 0.007133 0.025789 0.104429 23 C 0.581816 -0.106639 0.019623 0.008594 -0.026166 -0.007047 24 C -0.230772 0.039507 0.016988 0.007797 0.026080 0.016809 25 C -0.029396 -0.100684 0.063182 0.021461 -0.057093 -0.001544 26 C -0.048411 0.595018 -0.061851 -0.019499 0.018968 -0.000186 27 C -0.016054 -0.007204 0.399940 0.034752 -0.014466 -0.000173 28 C -0.007011 0.073440 -0.076917 -0.051177 0.013537 -0.000002 29 C 0.038144 -0.100453 0.050272 0.437225 -0.013322 0.000392 30 C -0.034127 0.073355 -0.041408 -0.090827 0.439741 0.001493 31 C 0.000821 0.015239 -0.060740 -0.032672 0.003795 0.000004 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.002612 33 H 0.000151 -0.000007 0.000000 0.000000 -0.000024 0.008660 34 H -0.000443 0.000004 -0.000000 -0.000003 0.000216 0.005296 35 H -0.000003 -0.000000 0.000000 0.000000 0.000001 0.000065 36 H -0.003464 0.001547 -0.000101 0.000324 -0.010485 -0.044115 37 H 0.783681 -0.053364 0.003574 0.000087 -0.003444 -0.000036 38 H -0.053364 0.681294 -0.016264 0.000969 0.000672 0.000011 39 H 0.003574 -0.016264 0.596058 0.000191 0.001096 -0.000000 40 H 0.000087 0.000969 0.000191 0.593201 -0.014153 -0.000007 41 H -0.003444 0.000672 0.001096 -0.014153 0.641792 0.000429 42 H -0.000036 0.000011 -0.000000 -0.000007 0.000429 0.669445 43 H 0.000631 -0.000011 -0.000001 0.000011 -0.000369 -0.042774 43 1 S -0.023009 2 F -0.000125 3 F 0.003762 4 O -0.008605 5 H -0.000159 6 N 0.000224 7 N 0.018472 8 N -0.057041 9 N -0.003019 10 N 0.000000 11 C -0.011262 12 C -0.003226 13 C 0.469821 14 C -0.015304 15 C 0.013904 16 C -0.015109 17 C -0.000019 18 C -0.002375 19 C -0.006670 20 C -0.011241 21 C 0.003307 22 C -0.026063 23 C 0.027800 24 C -0.020972 25 C 0.000696 26 C 0.001954 27 C 0.000513 28 C -0.000026 29 C -0.000407 30 C -0.003555 31 C 0.000006 32 H 0.000852 33 H -0.013351 34 H -0.004613 35 H 0.000044 36 H 0.005739 37 H 0.000631 38 H -0.000011 39 H -0.000001 40 H 0.000011 41 H -0.000369 42 H -0.042774 43 H 0.569964 Mulliken charges: 1 1 S -0.499538 2 F -0.320104 3 F -0.301721 4 O -0.439315 5 H 0.303504 6 N -0.462299 7 N -0.307358 8 N 0.347926 9 N -0.120304 10 N -0.305725 11 C 0.238182 12 C 0.327251 13 C -0.386394 14 C 0.706586 15 C 0.919290 16 C -0.249068 17 C -0.198393 18 C 0.365326 19 C -0.890345 20 C -0.100642 21 C -0.261237 22 C 0.546959 23 C 0.733216 24 C -0.387192 25 C 0.750612 26 C -0.443942 27 C -0.399798 28 C 0.942166 29 C -0.334775 30 C -0.062247 31 C -0.679857 32 H 0.031556 33 H 0.048621 34 H 0.049484 35 H 0.078708 36 H 0.136734 37 H 0.075636 38 H 0.014624 39 H 0.098623 40 H 0.097219 41 H 0.032793 42 H 0.153633 43 H 0.151605 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.499538 2 F -0.320104 3 F -0.301721 4 O -0.135811 6 N -0.462299 7 N -0.307358 8 N 0.347926 9 N -0.120304 10 N -0.305725 11 C 0.269738 12 C 0.375871 13 C -0.081156 14 C 0.706586 15 C 0.919290 16 C -0.199584 17 C -0.198393 18 C 0.444034 19 C -0.890345 20 C -0.100642 21 C -0.124504 22 C 0.546959 23 C 0.808852 24 C -0.387192 25 C 0.750612 26 C -0.429318 27 C -0.301175 28 C 0.942166 29 C -0.237555 30 C -0.029454 31 C -0.679857 Electronic spatial extent (au): = 101803.4735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6262 Y= -14.5403 Z= 12.9568 Tot= 19.5433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.8937 YY= -405.3073 ZZ= -109.8145 XY= -9.3819 XZ= 56.3380 YZ= -13.4863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.1115 YY= -173.3021 ZZ= 122.1906 XY= -9.3819 XZ= 56.3380 YZ= -13.4863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1144.2170 YYY= -6865.4332 ZZZ= -4501.0672 XYY= -634.2387 XXY= -1417.8357 XXZ= -1122.6088 XZZ= 241.9582 YZZ= -1948.7043 YYZ= -2092.8472 XYZ= 282.7647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7629.3329 YYYY= -96092.4505 ZZZZ= -105359.1928 XXXY= -8454.4943 XXXZ= -5336.3003 YYYX= -12043.7034 YYYZ= -40562.3588 ZZZX= 822.0914 ZZZY= -48411.1736 XXYY= -12824.2376 XXZZ= -12230.2858 YYZZ= -34377.5954 XXYZ= -8956.0189 YYXZ= -688.2888 ZZXY= 1068.9660 N-N= 2.822047866003D+03 E-N=-9.759851767904D+03 KE= 1.752284470891D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C21H13F2N5O1S1\JACOL\28-Jun-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\gaussian input\\0,1 \S,0,2.233596,5.343781,7.762174\F,0,-0.194421,7.364122,1.41224\F,0,2.9 91334,10.101035,4.849268\O,0,2.755412,5.899211,5.089576\H,0,1.812214,5 .708043,5.018235\N,0,4.877957,6.224341,1.533466\N,0,4.822012,8.232291, 2.564644\N,0,4.703355,7.230579,3.463957\N,0,1.900435,7.716658,8.766761 \N,0,-0.131187,9.169928,15.925969\C,0,4.92775,7.576526,1.427342\C,0,4. 727066,6.045548,2.830282\C,0,4.437398,7.514131,4.849479\C,0,2.941747,7 .292271,5.172582\C,0,2.057496,8.057047,4.146139\C,0,1.276719,7.346022, 3.235951\C,0,0.554435,8.056548,2.294878\C,0,0.537327,9.448199,2.270995 \C,0,1.343621,10.155223,3.146617\C,0,2.09542,9.442809,4.036933\C,0,2.5 87102,7.82092,6.500033\C,0,2.230963,7.104866,7.62093\C,0,1.795356,5.50 2575,9.373658\C,0,1.6602,6.847937,9.749144\C,0,1.27879,7.323853,11.084 017\C,0,1.083336,6.438388,12.146879\C,0,0.720616,6.909103,13.394976\C, 0,0.549301,8.281628,13.593524\C,0,0.744419,9.176118,12.536735\C,0,1.10 6563,8.695394,11.293547\C,0,0.173836,8.771807,14.881143\H,0,5.052048,8 .090987,0.488995\H,0,4.635092,5.10852,3.351009\H,0,1.258584,6.267393,3 .203883\H,0,-0.148999,9.934265,1.583856\H,0,2.595205,8.894973,6.619388 \H,0,1.646586,4.628499,9.985835\H,0,1.216216,5.374975,12.012036\H,0,0. 570952,6.221912,14.214339\H,0,0.61114,10.23606,12.695278\H,0,1.259042, 9.376338,10.469693\H,0,4.715618,8.544827,5.032916\H,0,5.023348,6.85035 2,5.481697\\Version=ES64L-G16RevA.03\HF=-1757.2207376\RMSD=5.476e-09\P G=C01 [X(C21H13F2N5O1S1)]\\@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 19 hours 36 minutes 50.1 seconds. Elapsed time: 0 days 4 hours 54 minutes 32.1 seconds. File lengths (MBytes): RWF= 4554 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 17:34:49 2023.