Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31651.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= 31653. 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 7-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-h exane) ---------------------------------------------------------------------- 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=-5/1,2,3,8; 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; -------------------------------------------- Isavuconazole_GALJUC_2113413_opt_n-hexane_UV -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93927 8.04377 6.73605 F -2.01535 10.79874 2.73516 F 2.4001 9.32524 -0.07999 O 1.11567 8.45693 4.45996 N 1.10648 11.27566 5.07762 N 2.08161 11.09058 6.00717 N 2.6636 12.73928 4.57259 N -0.47631 7.36801 6.51044 N 3.72321 4.06475 11.97901 C 2.98876 11.98668 5.66018 C 1.47718 12.26481 4.23532 C -0.10362 10.47019 5.0945 C -0.0407 9.21563 4.16511 C -1.33676 8.34705 4.38891 C -1.37943 7.11456 3.46277 C -1.44727 7.90471 5.829 C -2.15527 7.32452 8.09522 C -0.84753 7.03638 7.80188 C 2.95654 4.57016 11.27657 C 0.13406 6.4129 8.70699 C -0.08415 6.36058 10.09316 C 0.83465 5.75721 10.93751 C 2.00624 5.19335 10.40931 C 2.23971 5.24789 9.02792 C 1.31257 5.85232 8.19115 C 0.07474 9.64702 2.69873 C 1.19643 9.28834 1.94423 C 1.2991 9.69113 0.62343 C 0.32817 10.44969 -0.00857 C -0.79427 10.81601 0.72914 C -0.89522 10.41285 2.04974 H 3.90932 12.10551 6.21098 H 0.86342 12.60262 3.41503 H 0.96866 8.01459 5.31529 H -2.19962 8.97706 4.16652 H -2.70031 7.14099 9.00701 H -0.97144 6.80914 10.52265 H 0.65651 5.72657 12.00508 H 3.14386 4.81595 8.61747 H 1.495 5.88771 7.12554 H 1.97999 8.69861 2.39751 H 0.44713 10.74444 -1.04303 H -1.58815 11.40785 0.2916 H -0.94781 11.10243 4.82073 H -0.2353 10.1476 6.12587 H -0.50947 6.47733 3.62621 H -2.27955 6.52871 3.66018 H -1.39529 7.41898 2.41512 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939266 8.043770 6.736050 2 9 0 -2.015350 10.798740 2.735160 3 9 0 2.400102 9.325243 -0.079992 4 8 0 1.115665 8.456933 4.459961 5 7 0 1.106482 11.275659 5.077621 6 7 0 2.081608 11.090579 6.007173 7 7 0 2.663603 12.739275 4.572586 8 7 0 -0.476314 7.368007 6.510443 9 7 0 3.723213 4.064754 11.979013 10 6 0 2.988760 11.986682 5.660178 11 6 0 1.477180 12.264813 4.235317 12 6 0 -0.103617 10.470190 5.094504 13 6 0 -0.040700 9.215626 4.165106 14 6 0 -1.336759 8.347054 4.388911 15 6 0 -1.379425 7.114557 3.462774 16 6 0 -1.447265 7.904712 5.829004 17 6 0 -2.155266 7.324516 8.095223 18 6 0 -0.847525 7.036384 7.801880 19 6 0 2.956540 4.570159 11.276567 20 6 0 0.134060 6.412899 8.706991 21 6 0 -0.084152 6.360577 10.093160 22 6 0 0.834653 5.757210 10.937509 23 6 0 2.006237 5.193346 10.409311 24 6 0 2.239711 5.247888 9.027924 25 6 0 1.312569 5.852321 8.191153 26 6 0 0.074740 9.647018 2.698734 27 6 0 1.196433 9.288338 1.944229 28 6 0 1.299103 9.691128 0.623429 29 6 0 0.328167 10.449688 -0.008573 30 6 0 -0.794272 10.816009 0.729135 31 6 0 -0.895222 10.412847 2.049740 32 1 0 3.909315 12.105509 6.210977 33 1 0 0.863416 12.602622 3.415032 34 1 0 0.968659 8.014587 5.315294 35 1 0 -2.199616 8.977059 4.166520 36 1 0 -2.700305 7.140992 9.007007 37 1 0 -0.971437 6.809139 10.522651 38 1 0 0.656506 5.726566 12.005078 39 1 0 3.143864 4.815950 8.617472 40 1 0 1.495000 5.887714 7.125543 41 1 0 1.979990 8.698614 2.397505 42 1 0 0.447132 10.744441 -1.043034 43 1 0 -1.588153 11.407850 0.291595 44 1 0 -0.947805 11.102433 4.820730 45 1 0 -0.235302 10.147597 6.125865 46 1 0 -0.509470 6.477328 3.626212 47 1 0 -2.279553 6.528706 3.660175 48 1 0 -1.395290 7.418981 2.415116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944755 0.000000 3 F 8.752683 5.439898 0.000000 4 O 4.668378 4.273436 4.797386 0.000000 5 N 5.437239 3.931973 5.663793 2.885620 0.000000 6 N 5.918064 5.251314 6.345977 3.203592 1.359850 7 N 7.623679 5.388359 5.776810 4.554915 2.195873 8 N 2.563920 5.328351 7.452407 2.815073 4.452860 9 N 9.365354 12.795565 13.222820 9.089922 10.318607 10 C 7.200385 5.916760 6.354473 4.172306 2.094731 11 C 6.601202 4.074016 5.302334 3.831593 1.351044 12 C 4.077143 3.054369 5.861307 2.437724 1.453755 13 C 4.047800 2.906929 4.897998 1.414120 2.528329 14 C 2.858159 3.034163 5.906952 2.455912 3.875626 15 C 3.743111 3.808809 5.632331 3.003636 5.109035 16 C 1.751610 4.274341 7.192800 2.957674 4.295286 17 C 1.726075 6.389060 9.570184 5.019610 5.946129 18 C 2.554643 6.418005 8.826656 4.128014 5.404737 19 C 8.212356 11.682061 12.324442 8.059898 9.317370 20 C 3.998710 7.714812 9.530360 4.814446 6.145272 21 C 4.717521 8.807212 10.883648 6.129209 7.122589 22 C 6.092871 10.040820 11.686181 7.023254 8.053909 23 C 6.787913 10.319215 11.280655 6.843894 8.138244 24 C 6.315967 9.408314 9.980215 5.694536 7.295418 25 C 4.999787 8.081458 9.036357 4.554621 6.256928 26 C 5.287207 2.386685 3.637604 2.366801 3.062036 27 C 6.450930 3.636267 2.355345 2.650786 3.711561 28 C 7.618510 4.083113 1.356787 4.034336 4.731561 29 C 7.871118 3.625187 2.358472 4.955706 5.211274 30 C 6.954807 2.348503 3.616780 4.809591 4.767963 31 C 5.634904 1.368722 4.071585 3.698436 3.730861 32 H 7.979755 6.992182 7.041583 4.917585 3.135127 33 H 6.802403 3.464608 5.031681 4.282785 2.141054 34 H 4.158278 4.828344 5.733756 0.974102 3.272625 35 H 2.832065 2.324063 6.269889 3.368639 4.128432 36 H 2.455475 7.292760 10.647002 6.080210 6.857636 37 H 4.442411 8.812019 11.406756 6.620229 7.342745 38 H 6.786875 10.899410 12.729474 8.037072 8.887326 39 H 7.138840 9.849511 9.825110 5.886871 7.642598 40 H 4.946008 7.464328 8.034647 3.721573 5.777100 41 H 6.591728 4.526288 2.589816 2.249265 3.819319 42 H 8.903677 4.510157 2.599166 5.996881 6.178944 43 H 7.394156 2.554314 4.514588 5.778738 5.494049 44 H 4.121867 2.362516 6.195479 3.374423 2.077521 45 H 3.479919 3.884513 6.792222 2.731061 2.042480 46 H 4.246027 4.662215 5.505650 2.693518 5.267055 47 H 3.491654 4.377059 6.611251 3.985627 6.000662 48 H 4.630842 3.451039 4.925891 3.400534 5.312416 6 7 8 9 10 6 N 0.000000 7 N 2.261627 0.000000 8 N 4.544644 6.516509 0.000000 9 N 9.365893 11.455359 7.645441 0.000000 10 C 1.321488 1.361976 5.836253 10.159923 0.000000 11 C 2.209894 1.321539 5.742042 11.500020 2.095820 12 C 2.448072 3.616442 3.430354 10.152374 3.490348 13 C 3.378291 4.460426 3.017294 10.087401 4.369396 14 C 4.672359 5.943756 2.489939 10.077255 5.794232 15 C 5.853330 7.015355 3.188751 10.385785 6.902697 16 C 4.757566 6.469221 1.301982 8.905152 6.030696 17 C 6.041050 8.059162 2.309177 7.763143 7.357054 18 C 5.313877 7.435007 1.384045 6.868091 6.618869 19 C 8.428991 10.571832 6.506026 1.156137 9.303208 20 C 5.741311 7.969625 2.471763 5.394621 6.964154 21 C 6.615038 8.872130 3.742268 4.829417 7.794047 22 C 7.369392 9.623229 4.890012 3.506126 8.443739 23 C 7.359474 9.562454 5.108168 2.585670 8.346798 24 C 6.579283 8.726431 4.267248 3.508491 7.570610 25 C 5.727175 7.896167 2.884821 4.832648 6.844402 26 C 4.130031 4.446975 4.475118 11.427887 4.768196 27 C 4.532011 4.579281 5.228390 11.591693 4.929683 28 C 5.617426 5.171934 6.573122 12.902778 5.787344 29 C 6.298769 5.628809 7.255447 13.999855 6.447933 30 C 6.016956 5.516155 6.738942 13.876126 6.324317 31 C 4.998211 4.943911 5.417048 12.657752 5.531504 32 H 2.100508 2.153551 6.462766 9.897404 1.079315 33 H 3.238744 2.144593 6.227169 12.426399 3.152325 34 H 3.343513 5.074163 1.983531 8.221551 4.469596 35 H 5.117016 6.161985 3.324574 10.965660 6.181269 36 H 6.889480 8.931762 3.351194 7.717360 8.188250 37 H 6.931187 9.153322 4.081090 5.629598 8.132266 38 H 8.171806 10.413859 5.845393 3.488121 9.213372 39 H 6.878446 8.909031 4.904921 3.492835 7.758160 40 H 5.353939 7.404533 2.540806 5.643074 6.447947 41 H 4.331458 4.639531 4.971942 10.785026 4.740680 42 H 7.245464 6.358246 8.325147 14.997488 7.275719 43 H 6.799679 6.178754 7.498706 14.789436 7.078479 44 H 3.253480 3.972794 4.125939 11.071962 4.121057 45 H 2.504271 4.187257 2.816400 9.323635 3.740812 46 H 5.802133 7.083502 3.018807 9.669819 6.835760 47 H 6.733410 7.989897 3.475647 10.550229 7.845039 48 H 6.202606 7.030990 4.197478 11.354208 7.114367 11 12 13 14 15 11 C 0.000000 12 C 2.541219 0.000000 13 C 3.406821 1.562584 0.000000 14 C 4.826042 2.554644 1.576158 0.000000 15 C 5.939878 3.943412 2.588425 1.542271 0.000000 16 C 5.486593 2.987735 2.542730 1.510545 2.495594 17 C 7.245693 4.807166 4.847010 3.930940 4.701659 18 C 6.742484 4.435573 4.315807 3.688572 4.372284 19 C 10.534487 9.077050 9.007591 8.951936 9.291389 20 C 7.486303 5.437662 5.339901 4.954804 5.503160 21 C 8.462392 6.471156 6.579895 6.168758 6.797664 22 C 9.363819 7.565265 7.654562 7.369292 7.913040 23 C 9.402327 7.780986 7.704465 7.574082 7.962923 24 C 8.531575 6.945172 6.677591 6.626946 6.895904 25 C 7.536298 5.737555 5.417768 5.263048 5.585485 26 C 3.343767 2.539515 1.532864 2.557134 3.018561 27 C 3.766604 3.607095 2.543242 3.644111 3.696802 28 C 4.438615 4.750271 3.816366 4.788858 4.677084 29 C 4.756628 5.121353 4.367902 5.150817 5.107761 30 C 4.421746 4.433175 3.864582 4.447920 4.638527 31 C 3.719518 3.146508 2.576494 3.151853 3.620751 32 H 3.137498 4.474864 5.304680 6.705759 7.773866 33 H 1.078744 2.881501 3.584938 4.888667 5.928868 34 H 4.414676 2.688589 1.945310 2.506725 3.123361 35 H 4.932838 2.735655 2.172058 1.091277 2.153343 36 H 8.153156 5.756216 5.900984 4.963935 5.699469 37 H 8.677020 6.604634 6.861183 6.334146 7.078248 38 H 10.187805 8.416400 8.609576 8.297353 8.890584 39 H 8.801516 7.411334 7.022974 7.101085 7.232887 40 H 7.001508 5.261158 4.711429 4.642883 4.814908 41 H 4.043284 3.841055 2.734027 3.884600 3.863897 42 H 5.588696 6.168299 5.449769 6.199658 6.067510 43 H 5.067898 5.113804 4.712170 5.120515 5.341564 44 H 2.752161 1.089650 2.193792 2.816002 4.234796 45 H 3.315022 1.088629 2.179682 2.733527 4.195283 46 H 6.149209 4.273587 2.829917 2.182199 1.090685 47 H 6.880898 4.725177 3.533689 2.174007 1.091979 48 H 5.919992 4.261152 2.850493 2.181883 1.091106 16 17 18 19 20 16 C 0.000000 17 C 2.444103 0.000000 18 C 2.237392 1.370860 0.000000 19 C 7.758137 6.621027 5.711972 0.000000 20 C 3.606786 2.538960 1.473590 4.238491 0.000000 21 C 4.735552 3.034871 2.507871 3.721808 1.404215 22 C 5.992974 4.413010 3.781293 2.454884 2.428162 23 C 6.344871 5.216799 4.282458 1.429535 2.808959 24 C 5.557481 4.949559 3.772655 2.455515 2.427759 25 C 4.172378 3.768613 2.493902 3.723756 1.403289 26 C 3.892393 6.284030 5.805866 10.375861 6.823650 27 C 4.898473 7.274971 6.600086 10.604326 7.425075 28 C 6.150759 8.565117 7.948952 11.935693 8.800459 29 C 6.611079 9.033585 8.604422 12.993521 9.606997 30 C 5.908529 8.264507 8.019484 12.819031 9.159441 31 C 4.569281 6.904590 6.670074 11.580475 7.834411 32 H 6.818031 7.949052 7.131236 9.129594 7.272444 33 H 5.765142 7.673007 7.290731 11.432645 8.176152 34 H 2.472379 4.238291 3.230869 7.166068 3.842599 35 H 2.116557 4.262344 4.337074 9.826468 5.712866 36 H 3.500440 1.078007 2.212706 6.615133 2.941726 37 H 4.843244 2.749449 2.733055 4.583713 2.162348 38 H 6.878522 5.074098 4.652376 2.675474 3.409015 39 H 6.196327 5.886121 4.639688 2.676993 3.408398 40 H 3.795552 4.040931 2.695236 4.593806 2.151501 41 H 4.914422 7.173038 6.321797 9.840505 6.959997 42 H 7.673181 10.098322 9.677723 14.006836 10.673484 43 H 6.553985 8.825636 8.721389 13.714148 9.936521 44 H 3.389911 5.143241 5.042823 9.979596 6.185886 45 H 2.566615 3.941373 3.586571 8.235618 4.554845 46 H 2.787324 4.837193 4.226468 8.612691 5.121777 47 H 2.699984 4.507595 4.411594 9.447857 5.595471 48 H 3.448662 5.731501 5.428043 10.275190 6.552771 21 22 23 24 25 21 C 0.000000 22 C 1.386066 0.000000 23 C 2.414975 1.403405 0.000000 24 C 2.788036 2.424894 1.402040 0.000000 25 C 2.413873 2.789251 2.415709 1.387486 0.000000 26 C 8.093422 9.142510 9.111469 8.006128 6.789596 27 C 8.753100 9.668445 9.438345 8.221460 7.130481 28 C 10.133201 11.048605 10.793219 9.553149 8.485698 29 C 10.905771 11.920260 11.788866 10.600519 9.452002 30 C 10.394234 11.508942 11.539627 10.444086 9.206448 31 C 9.042971 10.181349 10.273465 9.230366 7.961764 32 H 8.001460 8.490851 8.308171 7.599325 7.054541 33 H 9.190125 10.170947 10.252968 9.353655 8.281282 34 H 5.164510 6.059951 5.914810 4.801439 3.614448 35 H 6.815147 8.088295 8.424852 7.566214 6.188465 36 H 2.938202 4.258828 5.283116 5.290372 4.292953 37 H 1.083026 2.130874 3.389716 3.870812 3.401186 38 H 2.146153 1.082765 2.156982 3.405748 3.871984 39 H 3.870867 3.406024 2.155762 1.082836 2.146964 40 H 3.394712 3.870940 3.395091 2.140800 1.081692 41 H 8.303626 9.104687 8.745092 7.479132 6.489468 42 H 11.979789 12.982914 12.821921 11.612477 10.485801 43 H 11.126889 12.293706 12.405961 11.354344 10.083705 44 H 7.143501 8.316463 8.653087 7.882667 6.635715 45 H 5.486693 6.600926 6.922211 6.209250 5.011059 46 H 6.481971 7.468621 7.347641 6.184498 4.954709 47 H 6.799364 7.953180 8.105678 7.132809 5.821563 48 H 7.860767 8.964670 8.968333 7.852140 6.568830 26 27 28 29 30 26 C 0.000000 27 C 1.398615 0.000000 28 C 2.409959 1.384664 0.000000 29 C 2.835139 2.432294 1.384759 0.000000 30 C 2.449702 2.788035 2.378813 1.392219 0.000000 31 C 1.395892 2.377115 2.714830 2.394721 1.384459 32 H 5.751869 5.788032 6.622925 7.365403 7.337379 33 H 3.141765 3.641242 4.057052 4.079545 3.626839 34 H 3.210967 3.610873 4.993354 5.889270 5.655859 35 H 2.788537 4.070457 5.030350 5.098012 4.143953 36 H 7.333168 8.347365 9.632385 10.069747 9.255370 37 H 8.388189 9.188874 10.557263 11.218255 10.582975 38 H 10.115159 10.686366 12.069491 12.912920 12.456086 39 H 8.233480 8.266010 9.543334 10.680628 10.664684 40 H 5.978808 6.204789 7.535371 8.548024 8.393026 41 H 2.149462 1.080368 2.143837 3.403526 3.868249 42 H 3.917121 3.406674 2.147655 1.082193 2.164899 43 H 3.414683 3.870071 3.375425 2.163437 1.082573 44 H 2.768880 4.020318 4.965653 5.037494 4.104481 45 H 3.477346 4.502696 5.730582 6.167665 5.466618 46 H 3.353871 3.693366 4.755644 5.449123 5.224779 47 H 4.023796 4.758416 5.659463 5.969423 5.401668 48 H 2.684320 3.230055 3.953802 4.246146 3.839734 31 32 33 34 35 31 C 0.000000 32 H 6.577581 0.000000 33 H 3.122810 4.164364 0.000000 34 H 4.459770 5.117162 4.967105 0.000000 35 H 2.871182 7.161427 4.805373 3.504854 0.000000 36 H 7.897273 8.726471 8.590675 5.277614 5.201168 37 H 9.207754 8.394272 9.351437 5.686268 6.827057 38 H 11.112058 9.211042 11.005083 7.077124 8.953554 39 H 9.527569 7.714584 9.638365 5.085978 8.104232 40 H 7.207896 6.732483 7.697843 2.842116 5.652438 41 H 3.365469 5.465510 4.186093 3.162938 4.547093 42 H 3.387790 8.152294 4.847730 6.939195 6.104782 43 H 2.135710 8.108512 4.146508 6.579443 4.614940 44 H 2.855990 5.150783 2.739904 3.667727 2.551908 45 H 4.137710 4.584595 3.818762 2.579977 3.011266 46 H 4.257039 7.608094 6.280815 2.720483 3.065482 47 H 4.426785 8.712601 6.843304 3.936768 2.501441 48 H 3.057254 8.031870 5.742101 3.788672 2.478298 36 37 38 39 40 36 H 0.000000 37 H 2.322991 0.000000 38 H 4.717755 2.453518 0.000000 39 H 6.301735 4.953606 4.300238 0.000000 40 H 4.765627 4.297985 4.953676 2.468458 0.000000 41 H 8.247234 8.848674 10.143478 7.424128 5.521840 42 H 11.130792 12.298943 13.981278 11.650955 9.560935 43 H 9.767362 11.234010 13.210646 11.626064 9.310241 44 H 6.024051 7.137565 9.115296 8.406954 6.202641 45 H 4.839100 5.569464 7.409857 6.786260 4.705306 46 H 5.847492 6.919854 8.492852 6.404663 4.075643 47 H 5.398198 6.991666 8.882639 7.544652 5.164000 48 H 6.725576 8.141479 9.951960 8.114734 5.734691 41 42 43 44 45 41 H 0.000000 42 H 4.286300 0.000000 43 H 4.950400 2.522644 0.000000 44 H 4.496927 6.038024 4.584364 0.000000 45 H 4.572498 7.225998 6.120225 1.767130 0.000000 46 H 3.555453 6.397281 6.049238 4.796937 4.449079 47 H 4.944345 6.879492 5.969205 4.903001 4.832697 48 H 3.609749 5.139261 4.523009 4.422108 4.749797 46 47 48 46 H 0.000000 47 H 1.771154 0.000000 48 H 1.771480 1.767677 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): 0.2264566 0.0706649 0.0648466 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 3101.2100441451 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= 1.32D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.19D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 4.11D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2846 2430. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3599 3448. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -1795.85918676 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0035 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 0.10928928D+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 4.11D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2846 2430. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3599 3448. 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 1 New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 9 New state 8 was old state 10 New state 9 was old state 8 New state 10 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 7 was old state 8 New state 8 was old state 7 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 140 NMult 138 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7635 1.1062 -1.4358 6.3951 0.6477 2 -0.3985 0.2772 -0.3506 0.3586 0.0395 3 0.0515 -0.3839 0.9112 0.9803 0.1087 4 0.1143 -0.1167 0.1746 0.0572 0.0066 5 -0.0280 0.3954 -0.6128 0.5327 0.0621 6 0.1991 -0.3795 0.7446 0.7381 0.0903 7 0.1066 -0.0045 -0.1309 0.0285 0.0035 8 -0.0209 -0.0181 -0.1442 0.0216 0.0027 9 -0.3077 0.2220 -0.0628 0.1479 0.0187 10 0.1042 0.0202 0.2879 0.0942 0.0120 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2681 -0.1677 0.2178 0.1474 0.6468 2 0.0661 -0.0457 0.0581 0.0098 0.0396 3 -0.0079 0.0638 -0.1516 0.0271 0.1088 4 -0.0197 0.0202 -0.0303 0.0017 0.0066 5 0.0041 -0.0694 0.1080 0.0165 0.0628 6 -0.0369 0.0698 -0.1376 0.0252 0.0914 7 -0.0193 0.0005 0.0252 0.0010 0.0036 8 0.0042 0.0040 0.0276 0.0008 0.0028 9 0.0582 -0.0423 0.0119 0.0053 0.0187 10 -0.0191 -0.0016 -0.0549 0.0034 0.0118 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.3491 4.2880 -3.1967 2 1.3546 0.9598 -0.8502 3 -3.0979 -0.8441 -0.1411 4 -0.6919 -0.3926 0.2164 5 2.6762 0.8383 0.2101 6 -2.7222 -0.5598 0.5855 7 0.2266 -0.8296 0.0148 8 0.5299 -0.0168 0.0433 9 1.0851 1.0616 -0.4004 10 -0.4965 0.1556 0.5135 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0036 -4.0831 7.2766 3.0182 4.8289 -0.2114 2 0.0194 -1.1512 1.7977 0.7397 1.1939 0.0056 3 -0.3388 1.8119 -3.8165 0.1625 -0.3221 -1.2469 4 -0.0602 0.5179 -0.9288 -0.1729 -0.3981 -0.0462 5 0.6157 -2.0045 1.6205 -0.3207 0.1767 0.9013 6 -0.1274 2.1203 -2.6810 -0.4369 -0.5736 -1.4564 7 -0.1430 -0.4084 -0.9587 0.1734 -0.8076 1.3571 8 0.0327 0.2251 0.3563 0.1462 0.1565 0.5604 9 0.2667 -1.1027 0.1512 0.6571 0.9597 -0.5001 10 -0.0694 -0.0241 -1.0359 -0.3973 -0.0473 -1.0098 <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 1 120.6150 55.6928 -88.3853 29.3075 89.63 2 9.1530 -5.1811 -19.7667 -5.2649 91.14 3 -77.7031 171.0915 -126.9763 -11.1960 90.85 4 -2.4725 5.6541 -6.7088 -1.1758 91.45 5 -116.8916 145.8049 -127.4333 -32.8400 93.87 6 -37.5350 25.9895 -62.4173 -24.6543 92.44 7 9.0414 -66.0944 40.3040 -5.5830 99.23 8 8.4958 3.3032 0.8202 4.2064 77.05 9 -2.3406 40.0260 12.6647 16.7834 83.22 10 -12.4308 -39.2783 -18.5432 -23.4174 116.45 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 6670.9031 -3354.3811 -3245.7439 23.5927 2 381.7319 -188.1690 -210.7939 -5.7437 3 112.8794 -229.1602 90.9092 -8.4572 4 55.9041 -32.4079 -26.7221 -1.0753 5 52.9855 -234.4174 91.0690 -30.1210 6 383.3247 -150.2328 -308.3103 -25.0728 7 -17.0774 -2.6229 1.3663 -6.1113 8 7.8269 -0.2151 4.4122 4.0080 9 236.1496 -166.6301 -17.7680 17.2505 10 36.5961 -2.2177 -104.5619 -23.3945 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4728 -0.1855 -0.3127 0.9709 0.6473 2 -0.0263 -0.0127 -0.0204 0.0594 0.0396 3 -0.0004 -0.0245 -0.1382 0.1631 0.1087 4 -0.0023 -0.0024 -0.0053 0.0099 0.0066 5 -0.0001 -0.0274 -0.0662 0.0937 0.0625 6 -0.0073 -0.0265 -0.1025 0.1363 0.0909 7 -0.0021 -0.0000 -0.0033 0.0053 0.0036 8 -0.0001 -0.0001 -0.0040 0.0041 0.0028 9 -0.0179 -0.0094 -0.0007 0.0280 0.0187 10 -0.0020 -0.0000 -0.0158 0.0178 0.0119 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1341 eV 299.91 nm f=0.6477 =0.000 113 -> 114 0.69898 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.70726228 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.4999 eV 275.52 nm f=0.0395 =0.000 111 -> 114 -0.10563 112 -> 114 0.67771 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5246 eV 274.02 nm f=0.1087 =0.000 109 -> 114 0.33991 112 -> 114 -0.14417 113 -> 115 0.54940 113 -> 116 0.13023 113 -> 117 -0.17331 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.6997 eV 263.82 nm f=0.0066 =0.000 111 -> 114 0.69627 112 -> 114 0.10713 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7601 eV 260.47 nm f=0.0621 =0.000 109 -> 114 0.41051 113 -> 115 -0.39848 113 -> 116 0.12621 113 -> 117 -0.34537 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9964 eV 248.15 nm f=0.0903 =0.000 106 -> 114 -0.14098 110 -> 114 0.52021 110 -> 118 0.10267 112 -> 115 -0.32832 112 -> 116 0.18402 113 -> 116 -0.13046 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0259 eV 246.69 nm f=0.0035 =0.000 110 -> 114 0.41653 110 -> 118 -0.16431 112 -> 115 0.35415 112 -> 116 -0.31278 113 -> 116 0.20112 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1235 eV 241.99 nm f=0.0027 =0.000 112 -> 115 -0.37750 112 -> 116 -0.11064 113 -> 116 0.51116 113 -> 117 0.14449 113 -> 119 0.14628 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1611 eV 240.23 nm f=0.0187 =0.000 104 -> 114 0.22387 105 -> 114 0.42649 105 -> 115 0.12226 106 -> 114 -0.30759 107 -> 114 0.15098 109 -> 114 0.14397 110 -> 114 -0.15329 113 -> 116 -0.17157 113 -> 117 0.11731 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1871 eV 239.02 nm f=0.0120 =0.000 110 -> 118 0.12831 111 -> 115 -0.16920 112 -> 115 0.20121 112 -> 116 0.34304 113 -> 116 0.10493 113 -> 117 0.19357 113 -> 119 0.42020 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91228 -24.71439 -24.70218 -19.13663 -14.40900 Alpha occ. eigenvalues -- -14.34632 -14.34374 -14.32291 -14.31162 -10.28100 Alpha occ. eigenvalues -- -10.27579 -10.27562 -10.26993 -10.24340 -10.24306 Alpha occ. eigenvalues -- -10.23497 -10.23237 -10.22945 -10.22207 -10.22168 Alpha occ. eigenvalues -- -10.22161 -10.22094 -10.21847 -10.21060 -10.20945 Alpha occ. eigenvalues -- -10.20731 -10.20528 -10.20481 -10.20156 -10.20017 Alpha occ. eigenvalues -- -10.18045 -7.99754 -5.96024 -5.95668 -5.95400 Alpha occ. eigenvalues -- -1.24901 -1.23873 -1.08795 -1.05194 -0.99953 Alpha occ. eigenvalues -- -0.92527 -0.91488 -0.89619 -0.89470 -0.85583 Alpha occ. eigenvalues -- -0.84074 -0.82972 -0.81607 -0.79431 -0.78212 Alpha occ. eigenvalues -- -0.77477 -0.75585 -0.74807 -0.69063 -0.67782 Alpha occ. eigenvalues -- -0.66285 -0.65193 -0.64462 -0.63527 -0.62362 Alpha occ. eigenvalues -- -0.61053 -0.60721 -0.57870 -0.57727 -0.56349 Alpha occ. eigenvalues -- -0.55473 -0.55197 -0.53915 -0.53285 -0.51424 Alpha occ. eigenvalues -- -0.50583 -0.49882 -0.49694 -0.48898 -0.48207 Alpha occ. eigenvalues -- -0.47696 -0.47633 -0.46683 -0.45979 -0.45870 Alpha occ. eigenvalues -- -0.45319 -0.45153 -0.44532 -0.44473 -0.43941 Alpha occ. eigenvalues -- -0.43101 -0.42519 -0.41825 -0.41718 -0.40559 Alpha occ. eigenvalues -- -0.40189 -0.39637 -0.39361 -0.38758 -0.38220 Alpha occ. eigenvalues -- -0.37744 -0.37688 -0.36933 -0.36654 -0.35899 Alpha occ. eigenvalues -- -0.34836 -0.34140 -0.31820 -0.31566 -0.30495 Alpha occ. eigenvalues -- -0.30297 -0.29913 -0.29031 -0.28840 -0.28363 Alpha occ. eigenvalues -- -0.27268 -0.26397 -0.25052 Alpha virt. eigenvalues -- -0.08510 -0.05824 -0.04670 -0.03982 -0.02829 Alpha virt. eigenvalues -- -0.02551 -0.01870 -0.01138 -0.00538 -0.00066 Alpha virt. eigenvalues -- 0.00152 0.00383 0.00767 0.01110 0.01550 Alpha virt. eigenvalues -- 0.01684 0.02002 0.02145 0.02284 0.02550 Alpha virt. eigenvalues -- 0.02805 0.03146 0.03812 0.03889 0.04182 Alpha virt. eigenvalues -- 0.04628 0.04918 0.05025 0.05321 0.05674 Alpha virt. eigenvalues -- 0.06083 0.06353 0.06775 0.07027 0.07158 Alpha virt. eigenvalues -- 0.07390 0.07725 0.07801 0.08034 0.08346 Alpha virt. eigenvalues -- 0.08508 0.08738 0.09279 0.09425 0.09561 Alpha virt. eigenvalues -- 0.09755 0.09976 0.10060 0.10302 0.10397 Alpha virt. eigenvalues -- 0.10665 0.11046 0.11212 0.11602 0.11698 Alpha virt. eigenvalues -- 0.11829 0.12039 0.12116 0.12181 0.12326 Alpha virt. eigenvalues -- 0.12624 0.12686 0.12825 0.12888 0.13162 Alpha virt. eigenvalues -- 0.13469 0.13627 0.13721 0.14031 0.14355 Alpha virt. eigenvalues -- 0.14434 0.14524 0.14900 0.15163 0.15328 Alpha virt. eigenvalues -- 0.15369 0.15518 0.15857 0.16013 0.16285 Alpha virt. eigenvalues -- 0.16574 0.16717 0.16864 0.17114 0.17392 Alpha virt. eigenvalues -- 0.17686 0.18057 0.18093 0.18314 0.18376 Alpha virt. eigenvalues -- 0.18668 0.18853 0.19097 0.19416 0.19797 Alpha virt. eigenvalues -- 0.19977 0.20165 0.20232 0.20467 0.20555 Alpha virt. eigenvalues -- 0.21241 0.21341 0.21590 0.21765 0.22064 Alpha virt. eigenvalues -- 0.22384 0.22624 0.22661 0.23009 0.23172 Alpha virt. eigenvalues -- 0.23698 0.23891 0.23967 0.24128 0.24417 Alpha virt. eigenvalues -- 0.24433 0.24540 0.25019 0.25141 0.25327 Alpha virt. eigenvalues -- 0.25599 0.25719 0.25880 0.26243 0.26378 Alpha virt. eigenvalues -- 0.26463 0.26678 0.26803 0.27041 0.27193 Alpha virt. eigenvalues -- 0.27290 0.27557 0.27656 0.27956 0.28070 Alpha virt. eigenvalues -- 0.28470 0.28758 0.29078 0.29096 0.29296 Alpha virt. eigenvalues -- 0.29687 0.29791 0.29898 0.30277 0.30532 Alpha virt. eigenvalues -- 0.30660 0.30833 0.30912 0.31305 0.31696 Alpha virt. eigenvalues -- 0.32049 0.32352 0.32742 0.32871 0.32963 Alpha virt. eigenvalues -- 0.33397 0.33703 0.33824 0.34244 0.34277 Alpha virt. eigenvalues -- 0.34952 0.34980 0.35421 0.35570 0.35912 Alpha virt. eigenvalues -- 0.36284 0.36927 0.37161 0.37444 0.37680 Alpha virt. eigenvalues -- 0.37933 0.38013 0.38698 0.38725 0.39163 Alpha virt. eigenvalues -- 0.39602 0.39834 0.40126 0.40267 0.40427 Alpha virt. eigenvalues -- 0.40642 0.40851 0.41399 0.41452 0.41882 Alpha virt. eigenvalues -- 0.42376 0.42750 0.42857 0.43307 0.43692 Alpha virt. eigenvalues -- 0.43961 0.44180 0.44276 0.45034 0.45383 Alpha virt. eigenvalues -- 0.45706 0.45957 0.46182 0.46364 0.46819 Alpha virt. eigenvalues -- 0.47014 0.47244 0.47778 0.47964 0.48075 Alpha virt. eigenvalues -- 0.48438 0.48768 0.49014 0.49639 0.49887 Alpha virt. eigenvalues -- 0.49977 0.50385 0.50836 0.51203 0.51379 Alpha virt. eigenvalues -- 0.52035 0.52394 0.52463 0.53088 0.53728 Alpha virt. eigenvalues -- 0.53771 0.54228 0.54518 0.54991 0.55096 Alpha virt. eigenvalues -- 0.55434 0.55572 0.56512 0.56689 0.57091 Alpha virt. eigenvalues -- 0.57435 0.58092 0.58208 0.58415 0.58705 Alpha virt. eigenvalues -- 0.59056 0.59369 0.59539 0.60019 0.60524 Alpha virt. eigenvalues -- 0.60633 0.60850 0.61296 0.61763 0.62209 Alpha virt. eigenvalues -- 0.62541 0.62732 0.63133 0.63581 0.63862 Alpha virt. eigenvalues -- 0.63946 0.64237 0.64620 0.64957 0.65361 Alpha virt. eigenvalues -- 0.65641 0.65940 0.66137 0.66403 0.66831 Alpha virt. eigenvalues -- 0.67080 0.67618 0.67912 0.68089 0.68333 Alpha virt. eigenvalues -- 0.68633 0.69308 0.69519 0.69738 0.70511 Alpha virt. eigenvalues -- 0.71022 0.71488 0.71657 0.71838 0.72404 Alpha virt. eigenvalues -- 0.72593 0.72653 0.72977 0.73072 0.73450 Alpha virt. eigenvalues -- 0.73763 0.74312 0.74514 0.74958 0.75084 Alpha virt. eigenvalues -- 0.75485 0.75824 0.76164 0.76503 0.76856 Alpha virt. eigenvalues -- 0.76952 0.77238 0.77700 0.77727 0.78412 Alpha virt. eigenvalues -- 0.78519 0.78918 0.79492 0.79655 0.79848 Alpha virt. eigenvalues -- 0.80306 0.80567 0.80761 0.81316 0.81376 Alpha virt. eigenvalues -- 0.81870 0.82257 0.82574 0.83232 0.83346 Alpha virt. eigenvalues -- 0.83594 0.83968 0.84597 0.84938 0.85542 Alpha virt. eigenvalues -- 0.85776 0.86256 0.86552 0.86836 0.87064 Alpha virt. eigenvalues -- 0.87462 0.87764 0.87916 0.88266 0.88623 Alpha virt. eigenvalues -- 0.88950 0.89243 0.89351 0.89665 0.89920 Alpha virt. eigenvalues -- 0.90343 0.90676 0.91173 0.91511 0.91666 Alpha virt. eigenvalues -- 0.91881 0.92539 0.92788 0.93221 0.93264 Alpha virt. eigenvalues -- 0.93663 0.93958 0.94254 0.94538 0.94789 Alpha virt. eigenvalues -- 0.95220 0.95690 0.96264 0.96659 0.97003 Alpha virt. eigenvalues -- 0.97210 0.97919 0.98222 0.98594 0.98652 Alpha virt. eigenvalues -- 0.98834 0.99207 0.99518 1.00228 1.00885 Alpha virt. eigenvalues -- 1.01246 1.01353 1.01707 1.02181 1.02649 Alpha virt. eigenvalues -- 1.03306 1.03673 1.04067 1.04195 1.04864 Alpha virt. eigenvalues -- 1.05061 1.05523 1.06209 1.06590 1.06918 Alpha virt. eigenvalues -- 1.07674 1.08225 1.08664 1.09361 1.09461 Alpha virt. eigenvalues -- 1.09647 1.10481 1.10642 1.11087 1.11408 Alpha virt. eigenvalues -- 1.12202 1.12992 1.13859 1.14188 1.14713 Alpha virt. eigenvalues -- 1.15430 1.15803 1.16011 1.16896 1.17279 Alpha virt. eigenvalues -- 1.17486 1.17810 1.18727 1.18870 1.19359 Alpha virt. eigenvalues -- 1.19799 1.20170 1.21218 1.21742 1.21962 Alpha virt. eigenvalues -- 1.22477 1.22821 1.23336 1.24290 1.24541 Alpha virt. eigenvalues -- 1.25072 1.25427 1.25540 1.26608 1.27133 Alpha virt. eigenvalues -- 1.27761 1.28635 1.28966 1.29629 1.30049 Alpha virt. eigenvalues -- 1.30351 1.31323 1.32021 1.32659 1.32790 Alpha virt. eigenvalues -- 1.33454 1.33957 1.34198 1.35134 1.35905 Alpha virt. eigenvalues -- 1.36089 1.37252 1.37821 1.38112 1.38644 Alpha virt. eigenvalues -- 1.39253 1.40189 1.40320 1.41200 1.41568 Alpha virt. eigenvalues -- 1.42324 1.42581 1.42815 1.43257 1.43693 Alpha virt. eigenvalues -- 1.44142 1.44371 1.44740 1.45493 1.46349 Alpha virt. eigenvalues -- 1.46642 1.47135 1.48202 1.48405 1.48769 Alpha virt. eigenvalues -- 1.49440 1.50014 1.50583 1.51318 1.51693 Alpha virt. eigenvalues -- 1.52309 1.52490 1.53132 1.54999 1.55295 Alpha virt. eigenvalues -- 1.55589 1.56182 1.56607 1.57222 1.57982 Alpha virt. eigenvalues -- 1.59042 1.59303 1.59899 1.61216 1.62031 Alpha virt. eigenvalues -- 1.62985 1.63763 1.65492 1.65897 1.66038 Alpha virt. eigenvalues -- 1.67095 1.67353 1.67773 1.69616 1.70056 Alpha virt. eigenvalues -- 1.70239 1.71387 1.71708 1.72681 1.73031 Alpha virt. eigenvalues -- 1.74664 1.75072 1.76792 1.77143 1.78110 Alpha virt. eigenvalues -- 1.78873 1.79172 1.79366 1.80909 1.81163 Alpha virt. eigenvalues -- 1.82573 1.83086 1.84110 1.84528 1.85201 Alpha virt. eigenvalues -- 1.86334 1.86828 1.87307 1.87716 1.88910 Alpha virt. eigenvalues -- 1.89274 1.89596 1.91862 1.92821 1.94393 Alpha virt. eigenvalues -- 1.95027 1.95568 1.97348 1.98064 1.98537 Alpha virt. eigenvalues -- 1.98857 2.00331 2.00636 2.01693 2.03288 Alpha virt. eigenvalues -- 2.04046 2.04798 2.04941 2.05110 2.06282 Alpha virt. eigenvalues -- 2.06582 2.07171 2.08419 2.08745 2.09844 Alpha virt. eigenvalues -- 2.10180 2.11838 2.13167 2.14432 2.14892 Alpha virt. eigenvalues -- 2.15439 2.16875 2.17089 2.17771 2.18663 Alpha virt. eigenvalues -- 2.19485 2.22144 2.23429 2.23990 2.25379 Alpha virt. eigenvalues -- 2.26572 2.27827 2.28368 2.29361 2.30482 Alpha virt. eigenvalues -- 2.31546 2.32692 2.33760 2.34901 2.35305 Alpha virt. eigenvalues -- 2.36336 2.37275 2.38320 2.39238 2.39696 Alpha virt. eigenvalues -- 2.41194 2.42823 2.43660 2.44261 2.45448 Alpha virt. eigenvalues -- 2.46770 2.47954 2.48405 2.49317 2.51191 Alpha virt. eigenvalues -- 2.52143 2.52361 2.52892 2.53796 2.54214 Alpha virt. eigenvalues -- 2.55815 2.57305 2.58935 2.59346 2.60493 Alpha virt. eigenvalues -- 2.61550 2.63438 2.64428 2.65078 2.65847 Alpha virt. eigenvalues -- 2.67618 2.69141 2.69919 2.72518 2.74063 Alpha virt. eigenvalues -- 2.75049 2.76352 2.78850 2.80331 2.82335 Alpha virt. eigenvalues -- 2.82414 2.82828 2.86553 2.86942 2.87161 Alpha virt. eigenvalues -- 2.87554 2.88038 2.88791 2.89294 2.90418 Alpha virt. eigenvalues -- 2.91060 2.91807 2.92171 2.93728 2.94144 Alpha virt. eigenvalues -- 2.94328 2.94637 2.95585 2.96182 2.96389 Alpha virt. eigenvalues -- 2.99511 3.00027 3.01313 3.02068 3.02562 Alpha virt. eigenvalues -- 3.04877 3.05443 3.07040 3.07812 3.09257 Alpha virt. eigenvalues -- 3.09402 3.10715 3.11795 3.12079 3.13008 Alpha virt. eigenvalues -- 3.13408 3.14051 3.15222 3.16249 3.16561 Alpha virt. eigenvalues -- 3.16819 3.17984 3.19618 3.20861 3.22111 Alpha virt. eigenvalues -- 3.23068 3.23608 3.25537 3.25702 3.26666 Alpha virt. eigenvalues -- 3.27435 3.28212 3.28649 3.29682 3.29930 Alpha virt. eigenvalues -- 3.31088 3.32211 3.32281 3.33335 3.34175 Alpha virt. eigenvalues -- 3.34433 3.35033 3.35614 3.36957 3.38051 Alpha virt. eigenvalues -- 3.38857 3.38927 3.39384 3.39808 3.40381 Alpha virt. eigenvalues -- 3.40933 3.41305 3.42209 3.42510 3.43161 Alpha virt. eigenvalues -- 3.43666 3.44137 3.44943 3.45565 3.46254 Alpha virt. eigenvalues -- 3.46636 3.46840 3.47333 3.47970 3.48125 Alpha virt. eigenvalues -- 3.49041 3.50504 3.50914 3.51215 3.52386 Alpha virt. eigenvalues -- 3.52542 3.53189 3.54271 3.54791 3.55518 Alpha virt. eigenvalues -- 3.56508 3.57061 3.57437 3.58006 3.58022 Alpha virt. eigenvalues -- 3.59130 3.59370 3.59943 3.60296 3.60346 Alpha virt. eigenvalues -- 3.61862 3.62397 3.62797 3.63273 3.63933 Alpha virt. eigenvalues -- 3.64278 3.64642 3.64765 3.66233 3.66516 Alpha virt. eigenvalues -- 3.67307 3.67747 3.68224 3.68573 3.69317 Alpha virt. eigenvalues -- 3.70001 3.70404 3.70537 3.70955 3.72607 Alpha virt. eigenvalues -- 3.72765 3.74229 3.75119 3.75299 3.76317 Alpha virt. eigenvalues -- 3.76581 3.77293 3.77946 3.78555 3.79588 Alpha virt. eigenvalues -- 3.80144 3.81194 3.82267 3.82435 3.83833 Alpha virt. eigenvalues -- 3.84258 3.85846 3.86219 3.86371 3.87173 Alpha virt. eigenvalues -- 3.88095 3.88199 3.90096 3.90600 3.91710 Alpha virt. eigenvalues -- 3.91864 3.93390 3.95825 3.96250 3.97529 Alpha virt. eigenvalues -- 3.99902 3.99981 4.00507 4.01406 4.02815 Alpha virt. eigenvalues -- 4.03500 4.04603 4.05887 4.06001 4.06762 Alpha virt. eigenvalues -- 4.07066 4.07383 4.08076 4.09135 4.10327 Alpha virt. eigenvalues -- 4.11363 4.12247 4.14697 4.15262 4.15332 Alpha virt. eigenvalues -- 4.17670 4.18630 4.18871 4.20482 4.22025 Alpha virt. eigenvalues -- 4.23684 4.24407 4.28627 4.30860 4.31759 Alpha virt. eigenvalues -- 4.34929 4.37699 4.39533 4.42558 4.48192 Alpha virt. eigenvalues -- 4.49447 4.50750 4.53339 4.55941 4.57543 Alpha virt. eigenvalues -- 4.63439 4.67062 4.68058 4.73999 4.80034 Alpha virt. eigenvalues -- 4.80204 4.80609 4.81515 4.82423 4.86362 Alpha virt. eigenvalues -- 4.87875 4.95662 4.98322 5.01398 5.01673 Alpha virt. eigenvalues -- 5.05010 5.05215 5.06695 5.10083 5.10941 Alpha virt. eigenvalues -- 5.11788 5.12239 5.14782 5.16145 5.19170 Alpha virt. eigenvalues -- 5.20624 5.21030 5.25565 5.27368 5.28038 Alpha virt. eigenvalues -- 5.30774 5.33034 5.35600 5.40702 5.46598 Alpha virt. eigenvalues -- 5.51197 5.53217 5.59273 5.61649 5.66322 Alpha virt. eigenvalues -- 5.76534 5.78550 5.93662 5.95171 6.35947 Alpha virt. eigenvalues -- 6.42632 6.50452 6.61288 6.75813 6.81836 Alpha virt. eigenvalues -- 6.98967 7.10626 7.15232 7.27119 7.50654 Alpha virt. eigenvalues -- 8.14668 8.25204 8.25809 8.26712 8.29186 Alpha virt. eigenvalues -- 8.29619 8.34312 8.35047 8.35949 8.36603 Alpha virt. eigenvalues -- 8.39089 8.40542 8.41367 8.42363 8.42810 Alpha virt. eigenvalues -- 8.45750 8.48154 8.49060 8.49854 8.50454 Alpha virt. eigenvalues -- 8.51168 8.51690 8.52634 8.53910 8.54432 Alpha virt. eigenvalues -- 8.55727 8.56995 8.57363 8.58944 8.60966 Alpha virt. eigenvalues -- 8.65242 8.65947 8.66660 8.68243 8.68669 Alpha virt. eigenvalues -- 8.70235 8.70314 8.72652 8.74262 8.75208 Alpha virt. eigenvalues -- 8.76496 8.77427 8.77874 8.79745 8.82897 Alpha virt. eigenvalues -- 8.83411 8.85236 8.87144 8.89097 8.89856 Alpha virt. eigenvalues -- 8.94001 8.96406 9.07582 9.14176 9.17699 Alpha virt. eigenvalues -- 9.20236 9.24269 9.27308 9.49498 9.57209 Alpha virt. eigenvalues -- 9.75127 9.79411 17.34055 17.73114 17.84478 Alpha virt. eigenvalues -- 23.70660 23.71793 23.85558 23.89791 23.97293 Alpha virt. eigenvalues -- 23.99936 24.01945 24.02890 24.03250 24.05415 Alpha virt. eigenvalues -- 24.06164 24.06986 24.08720 24.10058 24.13363 Alpha virt. eigenvalues -- 24.16366 24.17445 24.18903 24.19759 24.24324 Alpha virt. eigenvalues -- 24.26448 24.28036 35.61454 35.62394 35.73206 Alpha virt. eigenvalues -- 35.74348 35.88968 50.16829 66.86648 66.90023 Alpha virt. eigenvalues -- 189.36895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.519341 -0.006220 0.000006 0.019349 -0.011727 -0.006205 2 F -0.006220 9.267787 0.000162 -0.003542 0.000316 -0.001431 3 F 0.000006 0.000162 9.334404 0.002807 0.000571 0.000076 4 O 0.019349 -0.003542 0.002807 8.345374 0.027548 -0.007379 5 N -0.011727 0.000316 0.000571 0.027548 6.739949 -0.202066 6 N -0.006205 -0.001431 0.000076 -0.007379 -0.202066 7.310418 7 N 0.000356 -0.000127 0.000715 -0.004402 0.055678 -0.033441 8 N -0.171564 0.000039 -0.000023 0.016524 -0.013923 0.009578 9 N 0.000054 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.005236 -0.002304 0.000810 0.012557 -0.011529 0.256550 11 C -0.010617 -0.007441 -0.009373 -0.026664 0.331970 -0.109962 12 C 0.174091 -0.079278 -0.000598 -0.057899 -0.497467 0.074396 13 C 0.076864 -0.149006 -0.029355 0.236948 0.018068 -0.072792 14 C 0.217905 -0.020089 0.002743 -0.101173 -0.008001 0.013463 15 C -0.045108 -0.029105 -0.003631 0.110994 -0.000833 0.001656 16 C -1.362081 0.030916 0.000139 -0.023561 0.018518 0.007534 17 C -2.855609 -0.001346 -0.000002 -0.047696 -0.000856 0.018100 18 C 2.438201 0.003911 0.000007 -0.027675 -0.002036 -0.005651 19 C -0.015414 -0.000000 -0.000000 -0.000165 -0.000134 0.000144 20 C 0.271076 -0.000036 -0.000002 0.012835 -0.002229 0.001747 21 C -0.197788 -0.000009 -0.000000 0.001777 -0.001582 0.002497 22 C -0.018868 -0.000001 -0.000000 0.002957 -0.000475 0.000389 23 C -0.036381 -0.000001 0.000000 0.000798 -0.000599 0.000496 24 C -0.052776 -0.000002 0.000002 -0.006721 0.002418 -0.001988 25 C 0.256466 0.000041 -0.000001 0.015912 0.002404 -0.007686 26 C -0.024304 -0.005950 -0.072533 -0.052123 0.100109 0.016697 27 C 0.039230 0.028321 -0.024827 -0.052204 0.137999 0.014256 28 C 0.018843 0.005047 0.293141 0.074537 0.032645 -0.007964 29 C -0.005466 0.083995 -0.186335 0.028139 0.026253 0.008017 30 C -0.026319 0.040898 0.030224 -0.011294 0.026443 -0.013663 31 C -0.089896 0.165274 0.023144 -0.045549 0.081333 -0.010587 32 H 0.000393 -0.000063 -0.000007 0.001366 0.013588 -0.033195 33 H -0.000651 0.002967 -0.001001 -0.000750 -0.042041 0.008116 34 H -0.004821 -0.001781 0.000584 0.094471 -0.069391 0.079209 35 H -0.159829 0.019121 0.000144 -0.015269 -0.000927 -0.004252 36 H -0.193201 -0.000027 -0.000000 -0.000153 -0.000660 0.000559 37 H 0.011459 0.000002 0.000000 -0.000230 0.000189 -0.000198 38 H 0.000558 -0.000000 -0.000000 0.000035 0.000004 0.000008 39 H 0.000134 0.000000 -0.000000 -0.000071 -0.000045 0.000241 40 H 0.003870 0.000034 -0.000009 0.000373 0.003155 -0.006263 41 H 0.000266 -0.001548 -0.023333 -0.000947 0.015368 -0.015106 42 H 0.000033 -0.001582 -0.012215 -0.000455 -0.000035 -0.000171 43 H 0.000973 -0.022970 -0.001487 0.000129 -0.001410 0.000207 44 H 0.002684 0.003955 -0.000151 0.003255 0.024305 -0.017982 45 H -0.081741 -0.003337 0.000048 -0.002131 -0.103064 0.050611 46 H -0.011769 -0.001510 0.000777 -0.015465 -0.001748 0.001216 47 H 0.011555 0.000953 -0.000193 -0.000294 -0.000027 0.000446 48 H 0.006985 0.002905 -0.001281 0.003541 0.000974 -0.001893 7 8 9 10 11 12 1 S 0.000356 -0.171564 0.000054 0.005236 -0.010617 0.174091 2 F -0.000127 0.000039 0.000000 -0.002304 -0.007441 -0.079278 3 F 0.000715 -0.000023 -0.000000 0.000810 -0.009373 -0.000598 4 O -0.004402 0.016524 0.000000 0.012557 -0.026664 -0.057899 5 N 0.055678 -0.013923 0.000000 -0.011529 0.331970 -0.497467 6 N -0.033441 0.009578 -0.000000 0.256550 -0.109962 0.074396 7 N 6.940680 -0.000294 0.000000 0.288315 0.123778 0.067538 8 N -0.000294 7.056130 0.000020 0.001265 0.000462 0.180061 9 N 0.000000 0.000020 6.940534 0.000000 -0.000000 -0.000003 10 C 0.288315 0.001265 0.000000 4.980652 -0.187567 -0.061957 11 C 0.123778 0.000462 -0.000000 -0.187567 6.020374 -0.994742 12 C 0.067538 0.180061 -0.000003 -0.061957 -0.994742 12.099642 13 C 0.007043 -0.015539 -0.000003 0.001831 0.182765 -1.930909 14 C 0.010099 -0.293420 0.000019 -0.022851 -0.056799 0.487422 15 C 0.001264 0.070303 0.000000 0.002832 -0.023706 -0.141120 16 C 0.003584 0.490886 -0.000138 -0.011871 0.011520 -0.028846 17 C -0.000790 0.156127 -0.000154 -0.004939 0.011327 -0.009611 18 C 0.001053 -0.244939 -0.004084 0.003480 -0.017355 -0.191331 19 C -0.000003 0.000009 -0.297125 -0.000147 0.000065 0.001416 20 C 0.000151 -0.206633 0.023211 -0.000374 -0.001215 0.006886 21 C -0.000053 -0.072583 0.003473 -0.000512 0.000209 -0.002762 22 C -0.000003 -0.026875 -0.044778 0.000006 0.000048 0.002803 23 C -0.000006 0.017845 0.647288 -0.000181 0.000034 0.005676 24 C -0.000059 0.054683 -0.023184 -0.000602 0.001402 0.000069 25 C 0.000015 0.100902 0.006889 0.002135 -0.000606 0.011745 26 C -0.020357 0.026776 -0.000002 0.037236 0.219230 -1.559412 27 C -0.007939 -0.014253 0.000000 0.025919 0.011180 -1.066577 28 C 0.018170 -0.002578 0.000000 0.016360 -0.136237 0.263534 29 C -0.008594 0.000817 -0.000000 -0.001576 0.064635 -0.218782 30 C 0.003316 -0.003374 0.000000 -0.000324 -0.018477 -0.364027 31 C -0.005004 0.006712 -0.000000 -0.003235 0.015795 -0.613582 32 H -0.021429 0.000199 0.000000 0.410291 -0.025642 0.047903 33 H -0.014310 -0.000127 -0.000000 -0.015046 0.362022 0.111243 34 H -0.000042 0.020460 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-0.022970 0.003955 -0.003337 -0.001510 0.000953 0.002905 3 F -0.001487 -0.000151 0.000048 0.000777 -0.000193 -0.001281 4 O 0.000129 0.003255 -0.002131 -0.015465 -0.000294 0.003541 5 N -0.001410 0.024305 -0.103064 -0.001748 -0.000027 0.000974 6 N 0.000207 -0.017982 0.050611 0.001216 0.000446 -0.001893 7 N 0.000217 -0.004131 0.003660 -0.000067 0.000048 0.000208 8 N -0.000104 0.014170 -0.038795 -0.007357 0.009801 0.005289 9 N -0.000000 -0.000000 -0.000007 0.000000 0.000000 0.000000 10 C -0.000059 0.000930 -0.029836 -0.001205 0.000319 0.000752 11 C 0.000473 0.041585 0.017613 0.003675 -0.000642 -0.006737 12 C 0.005278 0.429144 0.202807 -0.004914 -0.025137 0.014795 13 C 0.011524 -0.123971 -0.054016 -0.006854 -0.016398 -0.000416 14 C -0.001029 0.016797 0.091592 0.017841 -0.067792 -0.108756 15 C 0.003910 0.003923 -0.079074 0.302420 0.498793 0.484355 16 C -0.002647 -0.014344 0.216196 0.039500 0.008393 -0.067211 17 C -0.000050 -0.007588 0.060072 0.000220 0.011115 -0.012748 18 C -0.000504 0.002698 -0.092681 -0.026808 -0.033273 0.007732 19 C 0.000000 0.000053 0.001752 0.000205 -0.000051 -0.000019 20 C -0.000013 -0.000386 0.002344 -0.002632 -0.003427 0.002440 21 C -0.000013 -0.000437 -0.001373 0.002184 -0.002247 0.000101 22 C -0.000001 -0.000078 -0.002285 0.000482 -0.000224 0.000090 23 C 0.000000 0.000007 0.004521 0.001220 -0.000346 -0.000156 24 C 0.000005 0.000257 0.007177 0.000640 0.001558 -0.001405 25 C 0.000022 0.000011 -0.006051 0.006250 0.001862 -0.001789 26 C -0.002816 0.004800 -0.066722 0.032470 0.016071 0.004852 27 C 0.006446 -0.011148 0.011236 0.012376 -0.006391 0.024811 28 C -0.014906 -0.002151 0.003899 -0.006779 -0.009091 -0.000291 29 C -0.106972 0.007955 -0.000684 -0.001433 0.002280 0.006766 30 C 0.387090 0.031442 -0.008371 0.002144 0.004387 0.013490 31 C 0.007344 0.012357 -0.025573 -0.001467 0.011773 0.037546 32 H -0.000027 0.001818 -0.004943 -0.000104 0.000018 0.000027 33 H -0.000171 -0.019096 0.018344 0.000214 -0.000300 -0.000422 34 H 0.000087 -0.008186 0.026299 0.010773 -0.000349 -0.004920 35 H -0.006440 -0.029050 0.020741 0.006113 -0.035346 -0.015760 36 H -0.000002 -0.000898 -0.001317 -0.000698 0.001344 -0.000434 37 H -0.000000 0.000223 0.000866 0.000421 -0.000422 0.000008 38 H 0.000000 -0.000008 -0.000187 -0.000045 0.000036 0.000001 39 H -0.000000 -0.000009 0.000008 0.000250 -0.000046 -0.000020 40 H 0.000002 0.000888 -0.003964 -0.006866 0.001975 0.000900 41 H 0.001662 0.001499 -0.006599 -0.002321 0.000133 0.000382 42 H 0.004738 -0.000057 -0.000243 -0.000188 0.000085 -0.000449 43 H 0.669784 -0.002836 0.000774 0.000320 0.000202 -0.001682 44 H -0.002836 0.735118 -0.108844 -0.003548 0.001669 0.003545 45 H 0.000774 -0.108844 0.844682 0.010696 -0.006323 -0.007165 46 H 0.000320 -0.003548 0.010696 0.654284 -0.023451 -0.035205 47 H 0.000202 0.001669 -0.006323 -0.023451 0.613891 -0.004911 48 H -0.001682 0.003545 -0.007165 -0.035205 -0.004911 0.619363 Mulliken charges: 1 1 S -0.687572 2 F -0.317938 3 F -0.324145 4 O -0.508415 5 N 0.313001 6 N -0.316751 7 N -0.405662 8 N -0.150340 9 N -0.248814 10 C 0.314376 11 C 0.231408 12 C -0.400068 13 C 0.030631 14 C -0.012194 15 C -0.338912 16 C 1.041099 17 C 0.619201 18 C -0.249115 19 C -0.655360 20 C 0.666498 21 C -0.143083 22 C -0.254930 23 C 0.882747 24 C -0.424303 25 C 0.005719 26 C 0.429582 27 C -0.231883 28 C -0.045741 29 C 0.113604 30 C -0.265577 31 C 0.192975 32 H 0.013254 33 H 0.038852 34 H 0.467922 35 H 0.058311 36 H 0.016805 37 H 0.006229 38 H 0.056043 39 H 0.071416 40 H -0.024593 41 H 0.033865 42 H 0.062178 43 H 0.064950 44 H 0.009815 45 H 0.139390 46 H 0.055743 47 H 0.037973 48 H 0.031810 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.687572 2 F -0.317938 3 F -0.324145 4 O -0.040492 5 N 0.313001 6 N -0.316751 7 N -0.405662 8 N -0.150340 9 N -0.248814 10 C 0.327630 11 C 0.270260 12 C -0.250863 13 C 0.030631 14 C 0.046117 15 C -0.213387 16 C 1.041099 17 C 0.636006 18 C -0.249115 19 C -0.655360 20 C 0.666498 21 C -0.136855 22 C -0.198887 23 C 0.882747 24 C -0.352887 25 C -0.018874 26 C 0.429582 27 C -0.198018 28 C -0.045741 29 C 0.175782 30 C -0.200627 31 C 0.192975 Electronic spatial extent (au): = 100244.3076 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8365 Y= 0.5237 Z= -2.8834 Tot= 10.2637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.0777 YY= -203.1881 ZZ= -232.4622 XY= -79.3046 XZ= -74.4804 YZ= -4.8057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1650 YY= 10.0546 ZZ= -19.2196 XY= -79.3046 XZ= -74.4804 YZ= -4.8057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.9649 YYY= -5263.9850 ZZZ= -3901.0851 XYY= -839.9120 XXY= -1701.9402 XXZ= -1214.6238 XZZ= -866.1313 YZZ= -1555.6792 YYZ= -1213.3074 XYZ= -445.2942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4117.7650 YYYY= -96798.0588 ZZZZ= -59092.0572 XXXY= -2105.5664 XXXZ= -2703.6487 YYYX= -10092.1370 YYYZ= -27567.6571 ZZZX= 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S64L-G16RevA.03\HF=-1795.8591868\RMSD=6.765e-09\PG=C01 [X(C22H17F2N5O1 S1)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 1 days 7 hours 8 minutes 13.9 seconds. Elapsed time: 0 days 7 hours 47 minutes 44.5 seconds. File lengths (MBytes): RWF= 5038 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 05:33:56 2024.