Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32646.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= 32648. 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 2-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-he xane) ---------------------------------------------------------------------- 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=142,74=-53/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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; ----------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_n-hexane_UV ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74661 -1.4779 2.59228 F -3.55602 -1.0042 1.73761 F -6.95722 -0.99229 -1.48794 O -0.81063 0.37169 -1.21829 N -2.22993 1.99873 0.84475 N 1.59419 -1.03235 0.20302 N -2.01362 2.78044 -0.24768 N -3.90391 3.42228 0.83399 N 8.77317 0.63395 -1.72307 C -1.52015 -0.15564 -0.11996 C -0.8461 -1.51368 0.24212 C -1.4055 0.82927 1.06607 C -2.98712 -0.39164 -0.48316 C -0.75613 -2.4201 -0.98069 C 0.50989 -1.32473 0.85697 C -3.93874 -0.80363 0.44934 C -3.4454 -0.19253 -1.78722 C 2.68015 -0.90414 1.04009 C -5.27408 -1.01168 0.14703 C -4.77483 -0.39031 -2.14463 C -3.36449 2.38743 1.45808 C 2.40378 -1.108 2.37319 C -5.669 -0.79742 -1.16587 C 3.98711 -0.57647 0.46742 C -3.04621 3.61444 -0.19709 C 5.13676 -0.47348 1.26637 C 4.10674 -0.35757 -0.9137 C 6.36508 -0.16285 0.71048 C 5.33128 -0.04662 -1.4806 C 6.47407 0.05385 -0.67269 C 7.73669 0.37265 -1.24988 H -1.49169 -1.9797 0.99603 H -0.36145 1.14304 1.15782 H -1.72234 0.37768 2.00736 H -0.10515 -1.97223 -1.73264 H -1.74435 -2.5746 -1.4216 H -0.34621 -3.39424 -0.70497 H -1.0501 1.31344 -1.28452 H -2.72222 0.12083 -2.53273 H -5.9773 -1.3262 0.90791 H -5.12005 -0.23371 -3.15986 H -3.74144 1.89511 2.3443 H 3.07576 -1.06905 3.21875 H -3.17196 4.3946 -0.93459 H 5.07257 -0.64099 2.33743 H 3.21847 -0.43535 -1.53123 H 7.248 -0.08644 1.33637 H 5.41464 0.1211 -2.54939 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746608 -1.477903 2.592277 2 9 0 -3.556021 -1.004196 1.737609 3 9 0 -6.957222 -0.992292 -1.487938 4 8 0 -0.810627 0.371694 -1.218288 5 7 0 -2.229927 1.998730 0.844746 6 7 0 1.594189 -1.032347 0.203018 7 7 0 -2.013620 2.780438 -0.247676 8 7 0 -3.903913 3.422279 0.833987 9 7 0 8.773170 0.633954 -1.723072 10 6 0 -1.520153 -0.155638 -0.119959 11 6 0 -0.846104 -1.513684 0.242123 12 6 0 -1.405504 0.829271 1.066073 13 6 0 -2.987123 -0.391639 -0.483161 14 6 0 -0.756126 -2.420101 -0.980694 15 6 0 0.509889 -1.324732 0.856966 16 6 0 -3.938740 -0.803625 0.449338 17 6 0 -3.445397 -0.192528 -1.787215 18 6 0 2.680152 -0.904137 1.040088 19 6 0 -5.274081 -1.011676 0.147033 20 6 0 -4.774826 -0.390312 -2.144626 21 6 0 -3.364493 2.387431 1.458078 22 6 0 2.403775 -1.107997 2.373186 23 6 0 -5.668999 -0.797416 -1.165867 24 6 0 3.987106 -0.576467 0.467417 25 6 0 -3.046208 3.614440 -0.197094 26 6 0 5.136759 -0.473478 1.266369 27 6 0 4.106739 -0.357574 -0.913699 28 6 0 6.365079 -0.162847 0.710483 29 6 0 5.331279 -0.046615 -1.480595 30 6 0 6.474072 0.053848 -0.672691 31 6 0 7.736692 0.372651 -1.249883 32 1 0 -1.491691 -1.979696 0.996027 33 1 0 -0.361445 1.143039 1.157821 34 1 0 -1.722335 0.377676 2.007355 35 1 0 -0.105151 -1.972232 -1.732643 36 1 0 -1.744351 -2.574598 -1.421599 37 1 0 -0.346205 -3.394238 -0.704971 38 1 0 -1.050104 1.313438 -1.284522 39 1 0 -2.722222 0.120831 -2.532728 40 1 0 -5.977301 -1.326200 0.907908 41 1 0 -5.120053 -0.233707 -3.159855 42 1 0 -3.741442 1.895109 2.344300 43 1 0 3.075755 -1.069051 3.218752 44 1 0 -3.171964 4.394601 -0.934587 45 1 0 5.072572 -0.640988 2.337431 46 1 0 3.218466 -0.435354 -1.531234 47 1 0 7.248002 -0.086442 1.336374 48 1 0 5.414643 0.121100 -2.549387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412196 0.000000 3 F 8.731149 4.687479 0.000000 4 O 4.512914 4.262345 6.301889 0.000000 5 N 4.899041 3.401954 6.060936 2.986263 0.000000 6 N 2.573999 5.374051 8.717085 3.126433 4.921697 7 N 5.815295 4.543546 6.341210 2.862050 1.360604 8 N 6.980739 4.531141 5.848288 4.804823 2.197461 9 N 9.354564 12.910027 15.815979 9.600664 11.380881 10 C 3.773965 2.883638 5.668604 1.409905 2.464901 11 C 2.839232 3.136831 6.372654 2.385101 3.822980 12 C 3.504845 2.904701 6.376726 2.404488 1.447858 13 C 4.957725 2.372908 4.139088 2.420790 2.837349 14 C 3.988993 4.151309 6.383536 2.802417 5.003038 15 C 1.758068 4.172517 7.833699 2.988027 4.307220 16 C 5.196087 1.358803 3.591639 3.734627 3.305992 17 C 6.197180 3.618760 3.614153 2.753913 3.634033 18 C 2.545013 6.275859 9.963818 4.348971 5.707335 19 C 6.515004 2.341307 2.346587 4.868289 4.337767 20 C 7.355769 4.115105 2.357217 4.141694 4.595691 21 C 5.755725 3.408512 5.745367 4.212881 1.347035 22 C 1.712026 5.994489 10.126694 5.041880 5.784382 23 C 7.466373 3.596888 1.342097 4.997334 4.867054 24 C 3.978498 7.661273 11.125405 5.172896 6.739845 25 C 6.935272 5.033367 6.179344 4.068914 2.088603 26 C 4.694713 8.721706 12.414498 6.500710 7.781879 27 C 4.983722 8.134214 11.097020 4.980471 6.985530 28 C 6.069410 10.009549 13.527924 7.449607 8.863666 29 C 6.297307 9.500416 12.324837 6.161720 8.170831 30 C 6.768317 10.369753 13.496618 7.312014 9.046810 31 C 8.188285 11.762065 14.759094 8.547377 10.313346 32 H 2.794601 2.400625 6.084166 3.300920 4.049167 33 H 3.186657 3.892568 7.420509 2.538234 2.078809 34 H 3.143404 2.311869 6.441888 3.352017 2.058428 35 H 4.435627 4.988812 6.926113 2.501249 5.189041 36 H 4.849620 3.965968 5.448130 3.097388 5.127127 37 H 3.967168 4.688434 7.077283 3.829024 5.918964 38 H 5.103854 4.558983 6.344432 0.973970 2.528911 39 H 6.391745 4.494072 4.501761 2.333427 3.895663 40 H 6.933330 2.579668 2.609946 5.839356 5.010186 41 H 8.309799 5.198558 2.597296 4.765222 5.419726 42 H 5.619724 2.967899 5.776190 4.858241 2.131684 43 H 2.446335 6.795472 11.082394 6.071823 6.572476 44 H 7.891786 6.036153 6.607041 4.673348 3.129482 45 H 4.413540 8.657039 12.628254 6.948431 7.907130 46 H 4.919383 7.543381 10.191010 4.121026 6.423008 47 H 6.766209 10.850354 14.511571 8.466268 9.717035 48 H 7.126294 10.005870 12.467131 6.370919 8.572344 6 7 8 9 10 6 N 0.000000 7 N 5.268467 0.000000 8 N 7.104290 2.270498 0.000000 9 N 7.617358 11.096802 13.229578 0.000000 10 C 3.251470 2.979994 4.403841 10.447293 0.000000 11 C 2.487618 4.476883 5.836457 10.050113 1.558761 12 C 3.634370 2.429567 3.608269 10.555704 1.545918 13 C 4.676512 3.326445 4.137796 11.869866 1.529579 14 C 2.975066 5.400390 6.880046 10.034234 2.540156 15 C 1.299555 4.943759 6.481997 8.875520 2.538156 16 C 5.543130 4.127641 4.243517 12.976080 2.567791 17 C 5.483042 3.641249 4.488626 12.246655 2.547090 18 C 1.377113 6.104582 7.881007 6.864812 4.421371 19 C 6.868529 5.016625 4.691399 14.266417 3.859542 20 C 6.818210 4.612628 4.915941 13.593198 3.840214 21 C 6.152933 2.211088 1.323395 12.669541 3.515536 22 C 2.317495 6.442222 7.917036 7.770644 4.745521 23 C 7.394791 5.196721 4.992071 14.523620 4.326514 24 C 2.450262 6.912950 8.853955 5.400905 5.554459 25 C 6.579210 1.328291 1.354884 12.284527 4.067958 26 C 3.740702 8.000514 9.853813 4.835974 6.807158 27 C 2.831128 6.910101 9.028413 4.838780 5.686186 28 C 4.875956 8.932166 10.877526 3.515108 7.928844 29 C 4.215692 7.966170 10.133079 3.516900 6.986082 30 C 5.075425 8.925012 11.014489 2.593391 8.016048 31 C 6.466474 10.093089 12.212552 1.168963 9.340503 32 H 3.324002 4.947533 5.918311 10.935814 2.138556 33 H 3.077086 2.717753 4.224794 9.591658 2.159141 34 H 4.030276 3.308062 3.925007 11.141696 2.202446 35 H 2.741883 5.332472 7.079473 9.252939 2.811226 36 H 4.020419 5.488808 6.761206 11.000179 2.756066 37 H 3.188746 6.412177 7.841593 10.021270 3.494127 38 H 3.835071 2.038505 4.132737 9.856507 1.932702 39 H 5.238848 3.577302 4.861144 11.535288 2.709771 40 H 7.609907 5.823282 5.181935 15.110945 4.721535 41 H 7.551674 5.216875 5.549415 13.994243 4.712361 42 H 6.451670 3.238443 2.153994 13.219287 3.900290 43 H 3.360214 7.261985 8.635677 7.731907 5.753580 44 H 7.311780 2.102173 2.146861 12.547924 4.908846 45 H 4.099760 8.282696 9.967335 5.639822 7.052542 46 H 2.449960 6.274039 8.438239 5.659943 4.952216 47 H 5.843358 9.823739 11.701655 3.493611 8.888545 48 H 4.847890 8.218823 10.448947 3.496501 7.353237 11 12 13 14 15 11 C 0.000000 12 C 2.545832 0.000000 13 C 2.523685 2.528293 0.000000 14 C 1.524785 3.894787 3.056067 0.000000 15 C 1.500817 2.890015 3.859494 2.485884 0.000000 16 C 3.179862 3.076361 1.394583 3.845389 4.497556 17 C 3.552463 3.653285 1.396502 3.583955 4.890590 18 C 3.666439 4.438239 5.890751 4.264940 2.218214 19 C 4.457357 4.381736 2.451891 4.864910 5.835779 20 C 4.732166 4.811268 2.440563 4.650240 6.149057 21 C 4.799951 2.533608 3.410872 5.988618 5.399289 22 C 3.907394 4.469022 6.142774 4.791148 2.435714 23 C 5.075016 5.079868 2.796999 5.177231 6.522927 24 C 4.928392 5.604885 7.041138 5.290960 3.578084 25 C 5.597412 3.470543 4.016714 6.501860 6.176754 26 C 6.158389 6.673716 8.310536 6.600358 4.722306 27 C 5.215666 5.976029 7.106997 5.282609 4.124073 28 C 7.351550 7.841728 9.430844 7.659428 5.971154 29 C 6.578762 7.255132 8.385090 6.552849 5.508500 30 C 7.541818 8.106312 9.473573 7.647944 6.309660 31 C 8.913402 9.442028 10.778321 8.944265 7.716645 32 H 1.096504 2.811162 2.635572 2.154632 2.110601 33 H 2.851592 1.094042 3.455755 4.174325 2.634318 34 H 2.731495 1.091023 2.897275 4.205895 3.033877 35 H 2.158467 4.167991 3.516425 1.090771 2.739271 36 H 2.168031 4.229616 2.681503 1.093094 3.440294 37 H 2.164109 4.700717 4.004903 1.092246 2.730458 38 H 3.219453 2.426113 2.702131 3.757399 3.738916 39 H 3.727098 3.897050 2.129207 3.568008 4.901655 40 H 5.177606 5.056916 3.427775 5.658984 6.487390 41 H 5.610565 5.725929 3.426226 5.345364 7.001531 42 H 4.941862 2.868184 3.713859 6.211983 5.536547 43 H 4.943581 5.321591 7.135933 5.843286 3.496723 44 H 6.457717 4.453605 4.811034 7.230392 7.033951 45 H 6.338978 6.763393 8.542634 6.938942 4.845344 46 H 4.563805 5.452190 6.293624 4.476572 3.718989 47 H 8.291499 8.706019 10.400079 8.653371 6.867704 48 H 7.047127 7.751610 8.667287 6.855428 6.144126 16 17 18 19 20 16 C 0.000000 17 C 2.370442 0.000000 18 C 6.645963 6.783980 0.000000 19 C 1.384850 2.785032 8.004932 0.000000 20 C 2.756541 1.390771 8.122999 2.426324 0.000000 21 C 3.395608 4.146644 6.895424 4.113307 4.762811 22 C 6.634857 7.236009 1.376624 7.994655 8.512227 23 C 2.367007 2.386707 8.636316 1.387651 1.386812 24 C 7.929121 7.776431 1.464052 9.276941 9.144882 25 C 4.553437 4.144978 7.398605 5.146143 4.776928 26 C 9.118181 9.113545 2.504314 10.484663 10.482429 27 C 8.172305 7.604277 2.480154 9.463233 8.966518 28 C 10.327027 10.123478 3.773173 11.683665 11.502212 29 C 9.498998 8.783242 3.757348 10.772844 10.133727 30 C 10.508133 9.984925 4.271437 11.824821 11.353483 31 C 11.856926 11.209249 5.695854 13.158569 12.566653 32 H 2.769487 3.841533 4.308485 3.995538 4.813400 33 H 4.133822 4.468527 3.668256 5.458799 5.721473 34 H 2.955561 4.206285 4.686208 4.243347 5.210226 35 H 4.563232 3.785177 4.072687 5.583340 4.947531 36 H 3.384094 2.949829 5.331657 4.166812 3.804951 37 H 4.577118 4.585541 4.290067 5.539537 5.541558 38 H 3.979000 2.873684 4.923034 5.029661 4.185224 39 H 3.350709 1.084880 6.557531 3.869842 2.150598 40 H 2.153857 3.867743 8.668743 1.082762 3.411715 41 H 3.840128 2.165712 8.884379 3.400657 1.083696 42 H 3.303479 4.638457 7.125561 3.953020 5.142129 43 H 7.546075 8.267613 2.220422 8.897107 9.531953 44 H 5.433668 4.673702 8.137766 5.900562 5.189292 45 H 9.208425 9.474683 2.734231 10.582461 10.822334 46 H 7.435313 6.673197 2.668564 8.675948 8.016919 47 H 11.244749 11.140774 4.649910 12.612421 12.520307 48 H 9.865761 8.898291 4.627406 11.081637 10.210321 21 22 23 24 25 21 C 0.000000 22 C 6.806494 0.000000 23 C 4.726424 8.819923 0.000000 24 C 7.988248 2.534051 9.795754 0.000000 25 C 2.084814 7.655721 5.223220 8.214182 0.000000 26 C 8.971780 3.016100 11.080844 1.403792 9.263571 27 C 8.305401 3.777146 9.788876 1.403463 8.213103 28 C 10.086000 4.398843 12.195999 2.425885 10.181548 29 C 9.496148 4.954638 11.030361 2.425344 9.232171 30 C 10.333593 5.214841 12.182859 2.807515 10.175448 31 C 11.602961 6.615055 13.456919 4.231943 11.308779 32 H 4.774168 4.222687 4.849894 5.680290 5.927429 33 H 3.264500 3.767057 6.110239 4.726865 3.892502 34 H 2.652829 4.400664 5.198686 5.989951 4.133869 35 H 6.309570 4.888706 5.714703 4.851288 6.497587 36 H 5.961471 5.810186 4.315859 6.356926 6.441928 37 H 6.871429 4.718510 5.940374 5.300180 7.527916 38 H 3.745893 5.583140 5.079761 5.658137 3.234431 39 H 4.634277 7.200962 3.375645 7.382559 4.214909 40 H 4.573894 8.510998 2.162222 10.002277 5.849979 41 H 5.592643 9.380134 2.143618 9.808921 5.280816 42 H 1.081601 6.839823 4.825602 8.328375 3.146130 43 H 7.518247 1.080766 9.786184 2.939905 8.430986 44 H 3.129001 8.503459 5.765910 8.827764 1.080908 45 H 9.007144 2.709585 11.299509 2.163181 9.510367 46 H 7.761408 4.044832 8.902338 2.146002 7.578054 47 H 10.897702 5.058171 13.176328 3.410081 11.046213 48 H 9.913085 5.899808 11.207360 3.409629 9.451069 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.383572 2.788545 0.000000 29 C 2.786729 1.384762 2.425505 0.000000 30 C 2.413800 2.414874 1.404281 1.403131 0.000000 31 C 3.715792 3.717904 2.451758 2.452555 1.424428 32 H 6.802803 6.133576 8.069158 7.511550 8.388880 33 H 5.731942 5.148563 6.866700 6.386206 7.159707 34 H 6.951309 6.561345 8.208551 7.880310 8.629519 35 H 6.222376 4.584518 7.148889 5.772894 6.965248 36 H 7.680466 6.277612 8.724974 7.513902 8.660951 37 H 6.517662 5.393849 7.582000 6.636414 7.642416 38 H 6.926571 5.433491 7.819489 6.527652 7.653374 39 H 8.749281 7.034546 9.652872 8.123663 9.382753 40 H 11.152487 10.292927 12.398658 11.628683 12.626936 41 H 11.173681 9.497065 12.119934 10.587033 11.861383 42 H 9.251735 8.791080 10.442524 10.035655 10.809681 43 H 2.900732 4.318134 4.234651 5.311932 5.287040 44 H 9.878121 8.692705 10.697279 9.608729 10.580961 45 H 1.085980 3.403381 2.132171 3.872665 3.392320 46 H 3.392327 1.084633 3.873077 2.148874 3.402262 47 H 2.147567 3.873483 1.084956 3.407452 2.157543 48 H 3.871787 2.148306 3.407449 1.085078 2.156131 31 32 33 34 35 31 C 0.000000 32 H 9.784718 0.000000 33 H 8.483535 3.324922 0.000000 34 H 10.004140 2.575497 1.777501 0.000000 35 H 8.199148 3.060750 4.257391 4.703715 0.000000 36 H 9.930052 2.502531 4.731454 4.524835 1.773857 37 H 8.934182 2.491277 4.904805 4.845388 1.770965 38 H 8.837085 4.029967 2.543290 3.487693 3.448097 39 H 10.540303 4.287019 4.498703 4.655974 3.445303 40 H 13.986270 4.533819 6.139824 4.713461 6.470859 41 H 13.011977 5.786609 6.571309 6.214365 5.496239 42 H 12.123679 4.679031 3.660290 2.548122 6.693310 43 H 6.616006 5.160557 4.577677 5.155790 5.954008 44 H 11.630747 6.868934 4.780151 5.185763 7.111877 45 H 4.581901 6.832353 5.839758 6.878764 6.719117 46 H 4.598521 5.563957 4.747431 6.131406 3.667286 47 H 2.671762 8.948882 7.710200 9.007362 8.188036 48 H 2.672808 8.042435 6.939088 8.471492 5.959634 36 37 38 39 40 36 H 0.000000 37 H 1.772055 0.000000 38 H 3.951910 4.795161 0.000000 39 H 3.075090 4.619725 2.403395 0.000000 40 H 4.990287 6.211876 6.004307 4.952516 0.000000 41 H 4.460568 6.229369 4.740782 2.503713 4.298268 42 H 6.176459 6.985906 4.555216 5.288882 4.176017 43 H 6.858057 5.701921 6.555795 8.252992 9.346868 44 H 7.130568 8.288767 3.757434 4.584914 6.632667 45 H 8.021197 6.797039 7.377363 9.222669 11.163008 46 H 5.405362 4.705803 4.619505 6.050133 9.555373 47 H 9.729324 8.531154 8.814041 10.696648 13.290193 48 H 7.732392 6.996202 6.694364 8.136882 11.992663 41 42 43 44 45 41 H 0.000000 42 H 6.060375 0.000000 43 H 10.419006 7.484991 0.000000 44 H 5.492550 4.162075 9.280933 0.000000 45 H 11.587736 9.171624 2.224240 10.199786 0.000000 46 H 8.498469 8.300069 4.794195 8.032562 4.294946 47 H 13.160796 11.212062 4.681507 11.567744 2.458075 48 H 10.558332 10.532292 6.337056 9.726264 4.957699 46 47 48 46 H 0.000000 47 H 4.958031 0.000000 48 H 2.483842 4.301560 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): 0.2932361 0.0608561 0.0595588 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 3103.6281676363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.13D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.15D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 684. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3603 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3119 590. Error on total polarization charges = 0.00806 SCF Done: E(RM06L) = -1795.65269800 A.U. after 19 cycles NFock= 19 Conv=0.29D-08 -V/T= 2.0034 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 0.11983569D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 684. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3603 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3119 590. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 4 New state 3 was old state 5 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 13 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 3 was old state 6 New state 5 was old state 3 New state 6 was old state 5 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 108 NMult 99 NNew 9 Iteration 6 Dimension 117 NMult 108 NNew 9 Iteration 7 Dimension 125 NMult 117 NNew 8 Iteration 8 Dimension 132 NMult 125 NNew 7 Iteration 9 Dimension 138 NMult 132 NNew 6 Iteration 10 Dimension 144 NMult 138 NNew 6 Iteration 11 Dimension 150 NMult 144 NNew 6 Iteration 12 Dimension 156 NMult 150 NNew 6 Iteration 13 Dimension 161 NMult 156 NNew 5 Iteration 14 Dimension 164 NMult 161 NNew 3 Iteration 15 Dimension 165 NMult 164 NNew 1 *********************************************************************** 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 -1.6551 -0.3816 0.8503 3.6078 0.3359 2 1.7022 0.3556 -0.7240 3.5481 0.3477 3 -0.2927 0.0727 -0.3274 0.1982 0.0206 4 -0.8266 -0.0481 0.0139 0.6857 0.0719 5 -0.3039 -0.0773 0.0732 0.1037 0.0110 6 -0.0378 0.0593 -0.0733 0.0103 0.0011 7 0.2903 0.0698 -0.1002 0.0992 0.0109 8 0.3634 -0.0655 0.1321 0.1538 0.0171 9 0.0614 -0.0085 -0.0133 0.0040 0.0005 10 -0.4542 0.0451 0.0580 0.2117 0.0244 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2203 0.0507 -0.1130 0.0639 0.3050 2 -0.2386 -0.0498 0.1014 0.0697 0.3161 3 0.0436 -0.0109 0.0490 0.0044 0.0189 4 0.1240 0.0074 -0.0017 0.0154 0.0655 5 0.0462 0.0115 -0.0111 0.0024 0.0100 6 0.0057 -0.0090 0.0111 0.0002 0.0010 7 -0.0459 -0.0108 0.0158 0.0025 0.0099 8 -0.0580 0.0103 -0.0211 0.0039 0.0156 9 -0.0100 0.0013 0.0022 0.0001 0.0004 10 0.0752 -0.0072 -0.0097 0.0058 0.0224 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1195 1.0335 0.6551 2 -0.0843 -0.9356 -0.6916 3 -0.1865 0.3241 0.1266 4 -0.0737 0.5368 0.3309 5 -0.0534 0.1945 0.1628 6 0.0249 0.0482 0.0147 7 0.0245 -0.1514 -0.1338 8 0.0739 -0.0916 -0.1117 9 -0.0150 -0.0305 -0.0153 10 -0.0674 0.3674 0.1939 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 3.4476 -0.1722 -0.3337 0.2857 -0.7670 0.1781 2 -3.3553 0.1636 0.2800 -0.2625 0.7765 -0.1482 3 -0.4783 -0.0180 0.2461 -0.0873 0.0737 -0.1321 4 1.0083 -0.0588 0.0652 0.0406 -0.2407 -0.0569 5 0.5090 -0.0423 0.0050 0.0639 -0.1607 0.0281 6 -0.1566 -0.0036 -0.0403 0.0398 -0.1188 -0.0054 7 -0.6321 0.0479 -0.0004 -0.0784 0.1529 -0.0215 8 0.5912 0.0297 -0.2476 0.0731 0.1476 0.1207 9 -0.0689 -0.0068 -0.0021 -0.0017 0.0199 0.0098 10 -0.1375 -0.0595 0.0886 -0.0159 -0.2858 -0.0465 <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 -38.0081 60.2821 1.5620 7.9453 89.13 2 -27.8141 28.7752 -17.6124 -5.5504 90.64 3 -1.7999 -7.6810 -15.1756 -8.2188 101.97 4 11.4187 -37.5768 0.2199 -8.6461 94.19 5 3.4838 -5.0349 -7.5069 -3.0193 99.26 6 -1.9547 -0.3689 1.7695 -0.1847 98.38 7 -0.1687 -2.1561 -4.5374 -2.2874 99.14 8 -3.4967 -15.6848 6.9743 -4.0691 106.49 9 -0.2100 0.0463 0.4868 0.1077 90.00 10 -13.1654 -21.7104 -4.4151 -13.0970 107.43 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) 1 139.8808 278.8733 -393.9258 8.2761 2 101.5074 235.2881 -354.0571 -5.7539 3 -38.6038 -16.6569 29.3226 -8.6460 4 -43.0880 18.2647 -3.2481 -9.3571 5 -11.4851 10.6264 -8.4308 -3.0965 6 0.6639 -2.0227 0.7625 -0.1987 7 -5.0211 7.4702 -9.4790 -2.3433 8 -18.9980 -4.2389 10.4345 -4.2675 9 0.6528 -0.1827 -0.1445 0.1085 10 -21.6502 -11.7167 -7.9550 -13.7740 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.3647 -0.0193 -0.0961 0.4801 0.3201 2 -0.4062 -0.0177 -0.0734 0.4973 0.3315 3 -0.0128 -0.0008 -0.0161 0.0296 0.0197 4 -0.1025 -0.0004 -0.0000 0.1029 0.0686 5 -0.0140 -0.0009 -0.0008 0.0157 0.0105 6 -0.0002 -0.0005 -0.0008 0.0016 0.0010 7 -0.0133 -0.0008 -0.0016 0.0156 0.0104 8 -0.0211 -0.0007 -0.0028 0.0245 0.0164 9 -0.0006 -0.0000 -0.0000 0.0007 0.0004 10 -0.0342 -0.0003 -0.0006 0.0351 0.0234 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.8007 eV 326.21 nm f=0.3359 =0.000 112 -> 114 0.38530 113 -> 114 0.57941 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.51302315 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 3.9998 eV 309.98 nm f=0.3477 =0.000 112 -> 114 0.58841 113 -> 114 -0.36317 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.2480 eV 291.86 nm f=0.0206 =0.000 109 -> 114 0.18468 111 -> 114 -0.39036 113 -> 115 0.52987 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2777 eV 289.84 nm f=0.0719 =0.000 109 -> 114 0.17426 111 -> 114 0.57430 113 -> 115 0.33177 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.3284 eV 286.44 nm f=0.0110 =0.000 110 -> 114 0.69869 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.3898 eV 282.44 nm f=0.0011 =0.000 113 -> 116 0.69728 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.5053 eV 275.20 nm f=0.0109 =0.000 108 -> 114 0.69472 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.5422 eV 272.96 nm f=0.0171 =0.000 106 -> 114 -0.11682 109 -> 114 0.34622 113 -> 115 -0.18385 113 -> 117 0.54031 113 -> 119 -0.10833 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.6680 eV 265.60 nm f=0.0005 =0.000 106 -> 114 -0.31736 107 -> 114 0.63165 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.7044 eV 263.55 nm f=0.0244 =0.000 109 -> 114 -0.16790 112 -> 115 0.55809 113 -> 117 0.11767 113 -> 118 0.30327 113 -> 119 -0.18276 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58375 -24.54340 -24.53434 -18.98169 -14.28154 Alpha occ. eigenvalues -- -14.21964 -14.18982 -14.18466 -14.17567 -10.16260 Alpha occ. eigenvalues -- -10.15888 -10.15083 -10.13179 -10.13179 -10.12015 Alpha occ. eigenvalues -- -10.11312 -10.10896 -10.10363 -10.09757 -10.09352 Alpha occ. eigenvalues -- -10.09345 -10.09193 -10.08448 -10.08370 -10.08206 Alpha occ. eigenvalues -- -10.08094 -10.08009 -10.07800 -10.07438 -10.07202 Alpha occ. eigenvalues -- -10.05285 -7.94090 -5.85185 -5.84793 -5.84437 Alpha occ. eigenvalues -- -1.23161 -1.22585 -1.06426 -1.02275 -0.94835 Alpha occ. eigenvalues -- -0.89293 -0.87405 -0.85699 -0.84904 -0.82935 Alpha occ. eigenvalues -- -0.80284 -0.78256 -0.77451 -0.75111 -0.74455 Alpha occ. eigenvalues -- -0.74052 -0.72117 -0.70385 -0.65052 -0.63487 Alpha occ. eigenvalues -- -0.61697 -0.61509 -0.60866 -0.60231 -0.58477 Alpha occ. eigenvalues -- -0.57610 -0.56332 -0.54567 -0.53264 -0.52125 Alpha occ. eigenvalues -- -0.51924 -0.51448 -0.49697 -0.49357 -0.47763 Alpha occ. eigenvalues -- -0.47494 -0.45929 -0.45254 -0.45114 -0.44131 Alpha occ. eigenvalues -- -0.44006 -0.43276 -0.42928 -0.42214 -0.41867 Alpha occ. eigenvalues -- -0.41297 -0.41092 -0.40936 -0.40695 -0.39877 Alpha occ. eigenvalues -- -0.39027 -0.38260 -0.37851 -0.37209 -0.36825 Alpha occ. eigenvalues -- -0.35531 -0.35352 -0.34893 -0.34357 -0.34302 Alpha occ. eigenvalues -- -0.33997 -0.33709 -0.33180 -0.33008 -0.32728 Alpha occ. eigenvalues -- -0.30947 -0.30837 -0.28872 -0.28519 -0.27116 Alpha occ. eigenvalues -- -0.26899 -0.26865 -0.26251 -0.25940 -0.25605 Alpha occ. eigenvalues -- -0.25359 -0.24131 -0.21944 Alpha virt. eigenvalues -- -0.09718 -0.06870 -0.05842 -0.05281 -0.04635 Alpha virt. eigenvalues -- -0.04550 -0.02910 -0.01499 -0.00769 -0.00631 Alpha virt. eigenvalues -- -0.00456 -0.00319 -0.00079 0.00161 0.00506 Alpha virt. eigenvalues -- 0.00683 0.01446 0.01699 0.01897 0.02104 Alpha virt. eigenvalues -- 0.02309 0.02563 0.03233 0.03740 0.04098 Alpha virt. eigenvalues -- 0.04429 0.04603 0.04700 0.04765 0.05545 Alpha virt. eigenvalues -- 0.05801 0.06012 0.06063 0.06354 0.06662 Alpha virt. eigenvalues -- 0.06897 0.07121 0.07474 0.08018 0.08142 Alpha virt. eigenvalues -- 0.08453 0.08776 0.08897 0.09088 0.09531 Alpha virt. eigenvalues -- 0.09848 0.09892 0.09972 0.10166 0.10395 Alpha virt. eigenvalues -- 0.10736 0.10874 0.11030 0.11284 0.11495 Alpha virt. eigenvalues -- 0.11608 0.11697 0.11915 0.12094 0.12268 Alpha virt. eigenvalues -- 0.12312 0.12460 0.12702 0.12814 0.12982 Alpha virt. eigenvalues -- 0.13313 0.13352 0.13540 0.13766 0.13944 Alpha virt. eigenvalues -- 0.14029 0.14433 0.14592 0.14609 0.14826 Alpha virt. eigenvalues -- 0.15411 0.15511 0.15600 0.15731 0.15909 Alpha virt. eigenvalues -- 0.16063 0.16184 0.16472 0.16721 0.16838 Alpha virt. eigenvalues -- 0.17250 0.17332 0.17522 0.17734 0.17931 Alpha virt. eigenvalues -- 0.18211 0.18506 0.18700 0.18861 0.19017 Alpha virt. eigenvalues -- 0.19153 0.19508 0.19765 0.19909 0.20072 Alpha virt. eigenvalues -- 0.20381 0.20597 0.20949 0.21314 0.21376 Alpha virt. eigenvalues -- 0.21651 0.22000 0.22159 0.22360 0.22631 Alpha virt. eigenvalues -- 0.22785 0.23049 0.23243 0.23271 0.23682 Alpha virt. eigenvalues -- 0.23890 0.24094 0.24291 0.24520 0.24723 Alpha virt. eigenvalues -- 0.24848 0.25021 0.25254 0.25505 0.25626 Alpha virt. eigenvalues -- 0.25708 0.25986 0.26321 0.26532 0.26687 Alpha virt. eigenvalues -- 0.27177 0.27319 0.27445 0.27609 0.27694 Alpha virt. eigenvalues -- 0.27807 0.28091 0.28217 0.28541 0.28640 Alpha virt. eigenvalues -- 0.29153 0.29366 0.29632 0.29964 0.30189 Alpha virt. eigenvalues -- 0.30299 0.30466 0.30560 0.30729 0.31384 Alpha virt. eigenvalues -- 0.31619 0.31797 0.32250 0.32466 0.32525 Alpha virt. eigenvalues -- 0.32790 0.33153 0.33546 0.34053 0.34250 Alpha virt. eigenvalues -- 0.34384 0.34816 0.35186 0.35500 0.35580 Alpha virt. eigenvalues -- 0.35947 0.35994 0.36212 0.36589 0.36915 Alpha virt. eigenvalues -- 0.37141 0.37700 0.38077 0.38329 0.38531 Alpha virt. eigenvalues -- 0.38646 0.39108 0.39509 0.39697 0.39779 Alpha virt. eigenvalues -- 0.40044 0.40361 0.40635 0.40851 0.40979 Alpha virt. eigenvalues -- 0.41415 0.41850 0.42271 0.42575 0.42976 Alpha virt. eigenvalues -- 0.43139 0.43657 0.43894 0.44245 0.44473 Alpha virt. eigenvalues -- 0.44938 0.45214 0.45354 0.45715 0.46048 Alpha virt. eigenvalues -- 0.46116 0.46532 0.46789 0.47347 0.47911 Alpha virt. eigenvalues -- 0.48442 0.48645 0.48773 0.48880 0.49199 Alpha virt. eigenvalues -- 0.49913 0.50339 0.50586 0.51073 0.51212 Alpha virt. eigenvalues -- 0.51331 0.51852 0.52122 0.52337 0.52764 Alpha virt. eigenvalues -- 0.53186 0.53597 0.54059 0.54372 0.54516 Alpha virt. eigenvalues -- 0.54794 0.55426 0.55536 0.56049 0.56220 Alpha virt. eigenvalues -- 0.56555 0.56839 0.57213 0.57595 0.57658 Alpha virt. eigenvalues -- 0.58050 0.58604 0.59026 0.59225 0.59350 Alpha virt. eigenvalues -- 0.59808 0.60026 0.60241 0.60437 0.60728 Alpha virt. eigenvalues -- 0.61624 0.61745 0.62035 0.62093 0.62365 Alpha virt. eigenvalues -- 0.63179 0.63584 0.64026 0.64341 0.64710 Alpha virt. eigenvalues -- 0.64948 0.65518 0.65641 0.65863 0.66256 Alpha virt. eigenvalues -- 0.66407 0.66903 0.67125 0.67450 0.67948 Alpha virt. eigenvalues -- 0.68300 0.68323 0.68727 0.69146 0.69334 Alpha virt. eigenvalues -- 0.70105 0.70426 0.70638 0.71207 0.71408 Alpha virt. eigenvalues -- 0.71510 0.72290 0.72507 0.72680 0.72969 Alpha virt. eigenvalues -- 0.73129 0.73605 0.73811 0.74040 0.74324 Alpha virt. eigenvalues -- 0.74752 0.74909 0.75014 0.75518 0.75696 Alpha virt. eigenvalues -- 0.76348 0.76610 0.76837 0.77349 0.77424 Alpha virt. eigenvalues -- 0.77953 0.78277 0.79068 0.79112 0.79332 Alpha virt. eigenvalues -- 0.79830 0.80277 0.80421 0.81007 0.81214 Alpha virt. eigenvalues -- 0.81576 0.82044 0.82494 0.82766 0.82939 Alpha virt. eigenvalues -- 0.83076 0.83713 0.84033 0.84137 0.84436 Alpha virt. eigenvalues -- 0.85215 0.85549 0.85894 0.86151 0.86643 Alpha virt. eigenvalues -- 0.87140 0.87163 0.87558 0.87994 0.88220 Alpha virt. eigenvalues -- 0.88636 0.88764 0.89178 0.89347 0.89720 Alpha virt. eigenvalues -- 0.89892 0.90734 0.90896 0.91175 0.91306 Alpha virt. eigenvalues -- 0.91598 0.91746 0.92262 0.92385 0.92605 Alpha virt. eigenvalues -- 0.93172 0.93298 0.93814 0.93941 0.94405 Alpha virt. eigenvalues -- 0.95336 0.95592 0.95825 0.95926 0.96217 Alpha virt. eigenvalues -- 0.96296 0.96984 0.97378 0.97950 0.98364 Alpha virt. eigenvalues -- 0.98723 0.99364 0.99545 0.99970 1.00156 Alpha virt. eigenvalues -- 1.01172 1.01382 1.02032 1.02491 1.02874 Alpha virt. eigenvalues -- 1.03095 1.03843 1.04139 1.04478 1.05093 Alpha virt. eigenvalues -- 1.05445 1.05855 1.06292 1.06587 1.07107 Alpha virt. eigenvalues -- 1.07859 1.08553 1.09012 1.09343 1.09952 Alpha virt. eigenvalues -- 1.10546 1.10939 1.11478 1.11755 1.12167 Alpha virt. eigenvalues -- 1.13229 1.13507 1.14267 1.14654 1.15618 Alpha virt. eigenvalues -- 1.15900 1.16545 1.16714 1.17118 1.17422 Alpha virt. eigenvalues -- 1.18020 1.18395 1.19295 1.19488 1.20079 Alpha virt. eigenvalues -- 1.20334 1.21400 1.21489 1.21797 1.22563 Alpha virt. eigenvalues -- 1.23105 1.23347 1.23872 1.24839 1.25327 Alpha virt. eigenvalues -- 1.26127 1.26679 1.27226 1.27537 1.28103 Alpha virt. eigenvalues -- 1.28594 1.29084 1.29280 1.30268 1.30346 Alpha virt. eigenvalues -- 1.30616 1.31333 1.31850 1.32800 1.33175 Alpha virt. eigenvalues -- 1.33369 1.34145 1.35222 1.35540 1.36207 Alpha virt. eigenvalues -- 1.36818 1.36858 1.37894 1.38520 1.39365 Alpha virt. eigenvalues -- 1.40158 1.40362 1.41063 1.41506 1.42513 Alpha virt. eigenvalues -- 1.43357 1.43444 1.43890 1.44364 1.44967 Alpha virt. eigenvalues -- 1.45400 1.45811 1.46542 1.46706 1.47449 Alpha virt. eigenvalues -- 1.47764 1.48003 1.48333 1.49127 1.50898 Alpha virt. eigenvalues -- 1.51363 1.51962 1.52509 1.53378 1.53523 Alpha virt. eigenvalues -- 1.54402 1.55252 1.55317 1.55914 1.56740 Alpha virt. eigenvalues -- 1.57382 1.58780 1.59189 1.59554 1.60706 Alpha virt. eigenvalues -- 1.61473 1.62046 1.62328 1.63319 1.64026 Alpha virt. eigenvalues -- 1.64505 1.65728 1.66218 1.66832 1.68005 Alpha virt. eigenvalues -- 1.69150 1.69792 1.69923 1.71607 1.72506 Alpha virt. eigenvalues -- 1.73542 1.74299 1.74631 1.75475 1.75780 Alpha virt. eigenvalues -- 1.76546 1.77074 1.79049 1.80303 1.80913 Alpha virt. eigenvalues -- 1.81336 1.81907 1.82645 1.83618 1.84948 Alpha virt. eigenvalues -- 1.85519 1.85769 1.86461 1.88258 1.89261 Alpha virt. eigenvalues -- 1.90184 1.90307 1.91014 1.92820 1.92897 Alpha virt. eigenvalues -- 1.93825 1.94319 1.95026 1.95872 1.96973 Alpha virt. eigenvalues -- 1.97536 1.98628 2.00094 2.00470 2.00946 Alpha virt. eigenvalues -- 2.01178 2.01840 2.03645 2.04489 2.05729 Alpha virt. eigenvalues -- 2.05847 2.07126 2.08259 2.09128 2.09345 Alpha virt. eigenvalues -- 2.10645 2.11395 2.12014 2.12252 2.12534 Alpha virt. eigenvalues -- 2.14105 2.14686 2.16516 2.16785 2.18916 Alpha virt. eigenvalues -- 2.20047 2.20269 2.21396 2.22643 2.24488 Alpha virt. eigenvalues -- 2.25802 2.26957 2.27351 2.28415 2.29832 Alpha virt. eigenvalues -- 2.31723 2.32883 2.33554 2.33634 2.34293 Alpha virt. eigenvalues -- 2.35597 2.36135 2.39331 2.39397 2.41219 Alpha virt. eigenvalues -- 2.41970 2.43017 2.44115 2.44722 2.46563 Alpha virt. eigenvalues -- 2.47562 2.48532 2.50311 2.51332 2.52121 Alpha virt. eigenvalues -- 2.53015 2.53545 2.55127 2.55885 2.56659 Alpha virt. eigenvalues -- 2.57345 2.58218 2.60332 2.60633 2.61362 Alpha virt. eigenvalues -- 2.61987 2.62485 2.64340 2.65950 2.67814 Alpha virt. eigenvalues -- 2.68642 2.68901 2.69271 2.71052 2.72990 Alpha virt. eigenvalues -- 2.75410 2.77120 2.79498 2.79885 2.80766 Alpha virt. eigenvalues -- 2.81237 2.82608 2.83409 2.84052 2.85172 Alpha virt. eigenvalues -- 2.87456 2.88131 2.88982 2.89543 2.90301 Alpha virt. eigenvalues -- 2.90687 2.91860 2.93170 2.93606 2.94236 Alpha virt. eigenvalues -- 2.94759 2.95075 2.95893 2.96625 2.97537 Alpha virt. eigenvalues -- 2.98751 2.99013 3.00043 3.00901 3.01817 Alpha virt. eigenvalues -- 3.02696 3.02856 3.03359 3.04774 3.05549 Alpha virt. eigenvalues -- 3.08232 3.08918 3.10353 3.11503 3.12508 Alpha virt. eigenvalues -- 3.12948 3.14052 3.14780 3.15058 3.15984 Alpha virt. eigenvalues -- 3.17129 3.18051 3.18686 3.18955 3.20228 Alpha virt. eigenvalues -- 3.20717 3.22772 3.22938 3.23721 3.24329 Alpha virt. eigenvalues -- 3.24817 3.26392 3.27336 3.27979 3.29674 Alpha virt. eigenvalues -- 3.30291 3.31939 3.33210 3.34141 3.34757 Alpha virt. eigenvalues -- 3.35495 3.36602 3.37662 3.38075 3.38749 Alpha virt. eigenvalues -- 3.39053 3.39531 3.40329 3.41073 3.42197 Alpha virt. eigenvalues -- 3.42447 3.43534 3.44321 3.44840 3.45345 Alpha virt. eigenvalues -- 3.45685 3.47069 3.47191 3.47360 3.47896 Alpha virt. eigenvalues -- 3.48298 3.49168 3.49722 3.50049 3.50399 Alpha virt. eigenvalues -- 3.50876 3.51037 3.52620 3.53268 3.53364 Alpha virt. eigenvalues -- 3.53727 3.54411 3.54675 3.55701 3.56963 Alpha virt. eigenvalues -- 3.57389 3.58630 3.59354 3.59541 3.60044 Alpha virt. eigenvalues -- 3.60673 3.61586 3.62303 3.62588 3.63316 Alpha virt. eigenvalues -- 3.63799 3.63998 3.64617 3.65604 3.66119 Alpha virt. eigenvalues -- 3.66881 3.67274 3.68219 3.68781 3.69517 Alpha virt. eigenvalues -- 3.69745 3.70236 3.70940 3.71089 3.71479 Alpha virt. eigenvalues -- 3.72136 3.72796 3.73102 3.74031 3.74946 Alpha virt. eigenvalues -- 3.75621 3.75733 3.76458 3.77784 3.78210 Alpha virt. eigenvalues -- 3.78777 3.80094 3.80440 3.80611 3.81503 Alpha virt. eigenvalues -- 3.81937 3.82333 3.83613 3.84481 3.85373 Alpha virt. eigenvalues -- 3.86456 3.87083 3.87851 3.88519 3.89001 Alpha virt. eigenvalues -- 3.89778 3.90499 3.90987 3.92114 3.92526 Alpha virt. eigenvalues -- 3.94206 3.94976 3.96040 3.96344 3.97455 Alpha virt. eigenvalues -- 3.98662 4.00194 4.00844 4.02627 4.03459 Alpha virt. eigenvalues -- 4.05010 4.05585 4.06674 4.08745 4.11019 Alpha virt. eigenvalues -- 4.11650 4.12383 4.13135 4.13496 4.14650 Alpha virt. eigenvalues -- 4.15812 4.16573 4.17393 4.17935 4.19130 Alpha virt. eigenvalues -- 4.20217 4.21136 4.23007 4.23751 4.24273 Alpha virt. eigenvalues -- 4.26318 4.27453 4.28467 4.29282 4.30344 Alpha virt. eigenvalues -- 4.31039 4.32735 4.33815 4.37417 4.41389 Alpha virt. eigenvalues -- 4.46416 4.46798 4.49651 4.53078 4.60515 Alpha virt. eigenvalues -- 4.60857 4.62039 4.64818 4.65350 4.67230 Alpha virt. eigenvalues -- 4.70647 4.77800 4.79040 4.82058 4.89505 Alpha virt. eigenvalues -- 4.89848 4.91095 4.91867 4.92664 4.95578 Alpha virt. eigenvalues -- 4.96243 5.04908 5.10993 5.12189 5.12645 Alpha virt. eigenvalues -- 5.13652 5.15167 5.17340 5.19264 5.20314 Alpha virt. eigenvalues -- 5.20981 5.23167 5.25251 5.27444 5.28254 Alpha virt. eigenvalues -- 5.33137 5.34697 5.36539 5.39275 5.40209 Alpha virt. eigenvalues -- 5.42434 5.45235 5.49819 5.50575 5.57261 Alpha virt. eigenvalues -- 5.63433 5.66713 5.68943 5.76006 5.76647 Alpha virt. eigenvalues -- 5.83380 5.86382 6.03402 6.04742 6.46285 Alpha virt. eigenvalues -- 6.57425 6.60935 6.73519 6.87926 6.98175 Alpha virt. eigenvalues -- 7.14592 7.24261 7.35149 7.41989 7.65090 Alpha virt. eigenvalues -- 8.19422 8.23603 8.26699 8.27895 8.28912 Alpha virt. eigenvalues -- 8.30916 8.31674 8.33456 8.36578 8.42699 Alpha virt. eigenvalues -- 8.44688 8.45027 8.45886 8.48379 8.49337 Alpha virt. eigenvalues -- 8.52600 8.53476 8.55049 8.55483 8.56148 Alpha virt. eigenvalues -- 8.58109 8.58226 8.59436 8.59916 8.61898 Alpha virt. eigenvalues -- 8.62445 8.64191 8.66550 8.68250 8.68584 Alpha virt. eigenvalues -- 8.69480 8.71094 8.71543 8.72583 8.73641 Alpha virt. eigenvalues -- 8.74659 8.76745 8.79327 8.80261 8.81077 Alpha virt. eigenvalues -- 8.82780 8.83020 8.85205 8.86001 8.88180 Alpha virt. eigenvalues -- 8.89835 8.91956 8.94713 8.97492 8.97831 Alpha virt. eigenvalues -- 8.99101 9.17502 9.23745 9.33380 9.33745 Alpha virt. eigenvalues -- 9.37288 9.43743 9.44645 9.70593 9.75753 Alpha virt. eigenvalues -- 9.97197 9.99831 17.51902 17.93909 18.02600 Alpha virt. eigenvalues -- 23.83651 23.86517 24.00893 24.07095 24.11300 Alpha virt. eigenvalues -- 24.13632 24.14759 24.15641 24.16851 24.18838 Alpha virt. eigenvalues -- 24.19816 24.20071 24.22356 24.24304 24.28530 Alpha virt. eigenvalues -- 24.29431 24.31484 24.32479 24.34454 24.38377 Alpha virt. eigenvalues -- 24.39300 24.42348 35.80454 35.82118 35.92886 Alpha virt. eigenvalues -- 35.97106 36.06788 50.43748 67.20487 67.26245 Alpha virt. eigenvalues -- 190.05169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.493079 -0.004793 0.000026 0.007612 -0.101522 -0.120724 2 F -0.004793 9.323856 -0.001298 -0.000981 -0.029177 0.000336 3 F 0.000026 -0.001298 9.366158 0.000033 0.000385 -0.000002 4 O 0.007612 -0.000981 0.000033 8.514007 -0.058717 -0.012186 5 N -0.101522 -0.029177 0.000385 -0.058717 6.683694 -0.000854 6 N -0.120724 0.000336 -0.000002 -0.012186 -0.000854 7.560551 7 N -0.015276 0.000367 0.000012 0.047107 0.090458 0.004389 8 N -0.002207 0.002757 0.000212 -0.002773 -0.024965 -0.000360 9 N 0.000080 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 10 C -0.598250 -0.156569 -0.000830 0.255327 0.079763 0.036615 11 C 0.578675 -0.095885 0.001169 -0.072926 -0.090529 -0.530323 12 C 1.417950 0.125084 0.002153 0.140528 -1.038222 0.145245 13 C -0.435400 -0.106343 0.006446 -0.168258 0.156274 0.099128 14 C -0.361399 0.019753 -0.000660 0.083672 -0.021212 0.134022 15 C -4.063672 0.038724 0.000029 0.102176 -0.070895 -0.216634 16 C -0.284010 0.102558 -0.008544 0.002999 0.212995 0.043624 17 C -0.060373 0.007768 -0.089555 -0.241820 0.233944 -0.024582 18 C 4.738240 0.004891 -0.000002 -0.051199 -0.052258 0.005465 19 C -0.009883 0.100614 -0.161773 0.016136 0.106686 -0.002185 20 C 0.014840 -0.011305 -0.118884 0.009257 -0.025452 -0.009447 21 C 0.038019 -0.034714 -0.003274 -0.037413 0.296616 0.007726 22 C -4.751096 -0.003807 -0.000001 0.012586 0.015045 0.270555 23 C -0.018904 0.044122 0.373009 0.004347 0.031382 0.001200 24 C 0.616098 0.000192 -0.000000 -0.023539 0.000721 -0.154686 25 C -0.000269 0.000786 0.000117 0.017985 -0.026906 0.002067 26 C -0.452091 0.000037 -0.000000 -0.004016 -0.002663 0.030277 27 C 0.445855 -0.000014 0.000000 0.010996 0.000289 0.136765 28 C 0.023171 0.000002 0.000000 -0.001051 -0.000220 -0.010824 29 C -0.002998 -0.000003 0.000000 0.009462 -0.000286 0.008834 30 C -0.074763 0.000001 -0.000000 0.000427 0.000039 0.044977 31 C -0.023104 0.000000 -0.000000 0.000109 0.000009 0.004647 32 H -0.288137 0.029849 -0.000076 -0.011948 -0.026915 -0.009867 33 H -0.069570 0.003591 -0.000031 0.030923 0.014320 -0.017844 34 H -0.249832 -0.043392 -0.000114 0.005555 0.199473 0.011909 35 H 0.001022 -0.000501 0.000072 -0.008136 0.002697 0.000637 36 H -0.044696 -0.000150 -0.001237 0.002150 0.008865 0.023027 37 H 0.025145 0.000001 0.000007 0.005588 -0.003454 0.004632 38 H 0.008040 -0.001130 0.000104 0.104461 -0.007288 -0.002156 39 H -0.008644 0.001408 -0.003827 0.017176 0.004443 0.005711 40 H 0.001735 -0.021197 -0.011849 -0.000289 0.000454 -0.000052 41 H 0.000264 0.000230 -0.015381 -0.000785 -0.003172 -0.000120 42 H 0.004429 0.005635 -0.000178 -0.000706 -0.020120 -0.000015 43 H -0.290670 -0.000134 -0.000000 -0.000140 -0.000844 -0.017014 44 H -0.000036 -0.000127 -0.000053 0.001445 0.033963 0.000070 45 H 0.012579 0.000005 0.000000 0.000090 -0.000025 0.015301 46 H -0.001529 0.000008 -0.000000 0.004772 -0.001012 0.001596 47 H 0.001359 -0.000000 -0.000000 -0.000006 0.000002 -0.001469 48 H 0.001355 -0.000000 0.000000 -0.000182 0.000017 -0.000497 7 8 9 10 11 12 1 S -0.015276 -0.002207 0.000080 -0.598250 0.578675 1.417950 2 F 0.000367 0.002757 -0.000000 -0.156569 -0.095885 0.125084 3 F 0.000012 0.000212 0.000000 -0.000830 0.001169 0.002153 4 O 0.047107 -0.002773 -0.000000 0.255327 -0.072926 0.140528 5 N 0.090458 -0.024965 -0.000000 0.079763 -0.090529 -1.038222 6 N 0.004389 -0.000360 -0.000005 0.036615 -0.530323 0.145245 7 N 7.305439 0.013110 -0.000000 -0.106404 -0.104145 -0.541040 8 N 0.013110 6.700448 0.000000 0.010071 -0.001766 0.042634 9 N -0.000000 0.000000 6.409613 -0.000007 0.000027 -0.000000 10 C -0.106404 0.010071 -0.000007 14.791894 -1.620266 -3.438356 11 C -0.104145 -0.001766 0.000027 -1.620266 11.166289 -0.321140 12 C -0.541040 0.042634 -0.000000 -3.438356 -0.321140 18.503332 13 C 0.174081 0.021784 -0.000001 2.213449 -2.166722 -2.218353 14 C 0.007849 0.000845 0.000004 0.251236 -0.845820 -0.305679 15 C -0.014681 0.002705 0.000051 -1.808992 0.999948 -0.457275 16 C 0.095112 0.019888 -0.000000 -0.875246 -1.161514 -0.918793 17 C 0.091971 0.000591 0.000000 -0.668944 -0.057182 -2.218864 18 C -0.028672 -0.001720 -0.001187 -1.110311 1.091083 0.618970 19 C -0.034770 -0.016760 0.000000 -0.714043 0.260998 -0.296188 20 C -0.015109 -0.010356 0.000000 -0.070150 0.370355 0.176071 21 C -0.012875 0.304760 -0.000000 0.011105 -0.161494 -0.756212 22 C 0.018199 0.000679 0.000394 0.399123 -0.957834 -0.513669 23 C 0.053948 0.008437 -0.000000 -0.724914 -0.260609 -0.424795 24 C -0.004620 0.000035 0.048139 -0.065388 0.091498 0.006301 25 C 0.231343 0.355137 -0.000000 -0.020237 0.016270 0.116736 26 C -0.000729 0.000006 0.002057 -0.073125 -0.011564 0.047762 27 C 0.002062 -0.000168 -0.016074 0.017002 0.033216 0.008571 28 C -0.000335 0.000002 -0.021952 -0.017712 0.016523 0.013785 29 C 0.002016 -0.000018 0.014528 0.019649 -0.024256 -0.024730 30 C 0.000300 -0.000001 0.721793 0.015059 -0.018123 -0.003650 31 C 0.000042 0.000000 -0.085676 0.003552 -0.009128 -0.001251 32 H -0.000967 0.001140 -0.000000 -0.479318 0.374114 0.029364 33 H 0.024359 0.010496 -0.000002 0.293505 -0.000289 -0.136897 34 H 0.076440 -0.005749 0.000000 -0.095201 0.081380 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-0.000000 -0.000053 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000140 0.001445 0.000090 0.004772 -0.000006 -0.000182 5 N -0.000844 0.033963 -0.000025 -0.001012 0.000002 0.000017 6 N -0.017014 0.000070 0.015301 0.001596 -0.001469 -0.000497 7 N 0.000199 -0.043753 -0.000021 -0.000181 -0.000001 -0.000024 8 N 0.000031 -0.003206 -0.000005 -0.000025 0.000000 0.000001 9 N 0.000012 -0.000000 -0.000355 -0.000409 -0.001006 -0.001100 10 C -0.009467 -0.004589 0.000554 -0.002071 -0.000085 -0.000390 11 C 0.004948 -0.001560 -0.004451 -0.007169 0.000285 -0.000137 12 C -0.011946 0.022107 0.005492 0.004136 -0.000236 0.000136 13 C 0.009468 0.000135 -0.001199 0.002418 0.000053 -0.000106 14 C -0.004897 0.000243 0.000214 -0.010302 0.000040 0.001366 15 C 0.093865 -0.000244 -0.043448 -0.071411 0.007444 0.011195 16 C 0.005645 0.002490 -0.000371 0.000391 0.000013 -0.000017 17 C -0.001716 -0.000131 0.000152 0.000358 -0.000011 -0.000174 18 C -0.276411 -0.000399 0.055084 0.037857 0.015694 0.008841 19 C 0.000523 0.005657 -0.000014 -0.000104 0.000000 0.000002 20 C -0.000199 -0.003241 0.000016 0.000008 -0.000001 -0.000014 21 C -0.001370 -0.047745 0.000177 -0.000016 -0.000005 -0.000004 22 C 0.672961 0.000196 -0.071340 0.039238 0.017320 -0.000090 23 C 0.000125 -0.002885 -0.000005 0.000053 0.000000 -0.000003 24 C -0.116432 -0.000018 -0.020169 -0.070780 0.073673 0.059575 25 C 0.000242 0.370968 -0.000014 0.000278 0.000001 -0.000009 26 C 0.118966 -0.000016 0.329567 -0.024546 0.046900 0.015756 27 C -0.040509 0.000007 -0.004117 0.326739 -0.001645 0.031062 28 C -0.046571 -0.000001 0.160876 -0.069626 0.147767 0.056162 29 C 0.017466 0.000042 -0.057732 0.196089 0.058192 0.176763 30 C 0.018052 0.000004 -0.012275 -0.022021 0.047585 0.039987 31 C 0.004213 -0.000000 0.025617 0.014103 -0.107579 -0.089973 32 H 0.012434 -0.000235 -0.001001 0.000935 0.000028 -0.000064 33 H -0.008174 -0.004661 -0.000178 -0.000827 -0.000017 -0.000037 34 H 0.008788 0.003478 -0.001019 -0.000028 0.000029 -0.000005 35 H -0.000744 0.000015 0.000420 -0.005681 -0.000030 0.000466 36 H -0.000434 -0.000012 0.000017 -0.000151 -0.000002 0.000030 37 H -0.000933 -0.000016 0.000319 0.000799 -0.000008 -0.000016 38 H -0.000231 -0.003934 0.000132 -0.003893 -0.000006 0.000194 39 H 0.000012 -0.000065 0.000004 0.000441 -0.000000 -0.000007 40 H -0.000009 0.000119 -0.000000 -0.000007 0.000000 0.000000 41 H 0.000005 0.000004 -0.000001 -0.000008 0.000000 0.000000 42 H -0.000204 -0.002385 0.000019 -0.000002 -0.000000 0.000000 43 H 0.621497 0.000009 -0.049503 0.001973 0.005188 -0.000898 44 H 0.000009 0.424670 0.000000 0.000047 0.000000 -0.000002 45 H -0.049503 0.000000 0.414439 -0.009363 -0.018168 0.004974 46 H 0.001973 0.000047 -0.009363 0.388427 0.004027 -0.018212 47 H 0.005188 0.000000 -0.018168 0.004027 0.375609 -0.003612 48 H -0.000898 -0.000002 0.004974 -0.018212 -0.003612 0.369811 Mulliken charges: 1 1 S -1.095727 2 F -0.301054 3 F -0.332362 4 O -0.709855 5 N 0.434170 6 N -0.467461 7 N -0.348552 8 N -0.434473 9 N -0.068926 10 C 0.044335 11 C -0.313074 12 C -1.054780 13 C 0.252649 14 C -0.990264 15 C 1.996128 16 C 0.217334 17 C -0.059611 18 C -0.939686 19 C -0.145580 20 C -0.355861 21 C 0.123827 22 C 0.970152 23 C -0.345144 24 C 0.468737 25 C 0.071847 26 C -0.252194 27 C -0.395428 28 C -0.486263 29 C -0.548834 30 C 1.191795 31 C -1.435412 32 H 0.276639 33 H 0.337424 34 H 0.423157 35 H 0.270841 36 H 0.222572 37 H 0.304696 38 H 0.485313 39 H 0.365792 40 H 0.312926 41 H 0.310538 42 H 0.229228 43 H 0.282829 44 H 0.253645 45 H 0.268725 46 H 0.294681 47 H 0.332681 48 H 0.337881 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.095727 2 F -0.301054 3 F -0.332362 4 O -0.224542 5 N 0.434170 6 N -0.467461 7 N -0.348552 8 N -0.434473 9 N -0.068926 10 C 0.044335 11 C -0.036434 12 C -0.294200 13 C 0.252649 14 C -0.192155 15 C 1.996128 16 C 0.217334 17 C 0.306181 18 C -0.939686 19 C 0.167347 20 C -0.045323 21 C 0.353054 22 C 1.252981 23 C -0.345144 24 C 0.468737 25 C 0.325492 26 C 0.016531 27 C -0.100747 28 C -0.153582 29 C -0.210953 30 C 1.191795 31 C -1.435412 Electronic spatial extent (au): = 17523.0641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8961 Y= -2.7474 Z= 4.3902 Tot= 7.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.3921 YY= -190.1116 ZZ= -170.6009 XY= -1.0068 XZ= 25.5784 YZ= -4.3399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6905 YY= 16.5899 ZZ= 36.1006 XY= -1.0068 XZ= 25.5784 YZ= -4.3399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -614.5387 YYY= 23.1751 ZZZ= -39.7293 XYY= 10.2554 XXY= -104.2542 XXZ= 215.6450 XZZ= -27.3382 YZZ= 14.6563 YYZ= -36.5704 XYZ= 30.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27013.3892 YYYY= -2608.0985 ZZZZ= -2049.1645 XXXY= -126.6544 XXXZ= 1770.3688 YYYX= 512.8883 YYYZ= -23.1865 ZZZX= 105.1171 ZZZY= 67.3277 XXYY= -3894.8556 XXZZ= -3605.6882 YYZZ= -800.2954 XXYZ= 20.1170 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Elapsed time: 0 days 8 hours 3 minutes 53.1 seconds. File lengths (MBytes): RWF= 4602 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 15:40:45 2023.