Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62174.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= 62176. 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 27-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=ch loroform) ---------------------------------------------------------------------- 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=7,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96337 7.97469 6.69076 F -2.00571 10.80989 2.80068 F 2.37688 9.37634 -0.04521 O 1.0822 8.42916 4.46825 N 1.11373 11.19746 5.09442 N 2.11073 10.92571 5.96058 N 2.70968 12.60056 4.5643 N -0.48749 7.38143 6.48983 N 3.76203 4.21416 11.97621 C 3.04127 11.79181 5.60253 C 1.48847 12.19283 4.27074 C -0.11122 10.4334 5.11189 C -0.05603 9.19383 4.17889 C -1.35109 8.33912 4.37556 C -1.35964 7.11414 3.45409 C -1.47287 7.89206 5.80548 C -2.18315 7.27834 8.04818 C -0.86334 7.03394 7.76863 C 2.97914 4.69537 11.26464 C 0.1241 6.44111 8.68037 C -0.1142 6.36608 10.06006 C 0.81595 5.79252 10.91035 C 2.01521 5.28609 10.39044 C 2.26874 5.36333 9.01499 C 1.32905 5.93622 8.17305 C 0.06308 9.6489 2.72976 C 1.17977 9.29735 1.97119 C 1.29097 9.73039 0.65912 C 0.32297 10.5139 0.05113 C -0.79576 10.87192 0.79577 C -0.90482 10.43843 2.10654 H 3.99224 11.84499 6.11538 H 0.84776 12.58538 3.49332 H 0.9135 7.99472 5.3262 H -2.2119 8.97072 4.13845 H -2.7332 7.07068 8.95478 H -1.02761 6.77496 10.47959 H 0.62485 5.74123 11.9768 H 3.19746 4.97207 8.61363 H 1.52023 5.99035 7.10718 H 1.95627 8.68722 2.41542 H 0.44478 10.83387 -0.97753 H -1.58566 11.48275 0.37273 H -0.93944 11.08631 4.831 H -0.25753 10.10859 6.14363 H -0.47512 6.49951 3.63629 H -2.25085 6.50758 3.63441 H -1.36042 7.42157 2.40548 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974693 6.690764 2 9 0 -2.005713 10.809890 2.800683 3 9 0 2.376880 9.376339 -0.045206 4 8 0 1.082202 8.429158 4.468247 5 7 0 1.113727 11.197465 5.094416 6 7 0 2.110729 10.925705 5.960575 7 7 0 2.709679 12.600562 4.564301 8 7 0 -0.487485 7.381431 6.489833 9 7 0 3.762026 4.214164 11.976206 10 6 0 3.041274 11.791812 5.602526 11 6 0 1.488467 12.192833 4.270736 12 6 0 -0.111223 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359640 7.114142 3.454093 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183146 7.278343 8.048182 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979138 4.695369 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114196 6.366080 10.060063 22 6 0 0.815948 5.792521 10.910347 23 6 0 2.015210 5.286090 10.390444 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329049 5.936224 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513900 0.051131 30 6 0 -0.795761 10.871923 0.795766 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992244 11.844987 6.115378 33 1 0 0.847755 12.585377 3.493319 34 1 0 0.913497 7.994717 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070677 8.954776 37 1 0 -1.027609 6.774962 10.479588 38 1 0 0.624854 5.741225 11.976799 39 1 0 3.197457 4.972071 8.613625 40 1 0 1.520229 5.990353 7.107179 41 1 0 1.956271 8.687224 2.415417 42 1 0 0.444781 10.833868 -0.977528 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939443 11.086313 4.830998 45 1 0 -0.257528 10.108593 6.143625 46 1 0 -0.475118 6.499511 3.636291 47 1 0 -2.250846 6.507581 3.634413 48 1 0 -1.360421 7.421573 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907972 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436665 3.891315 5.597122 2.838416 0.000000 6 N 5.915079 5.190706 6.208122 3.085070 1.348369 7 N 7.622600 5.343386 5.635062 4.478674 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367286 9 N 9.343900 12.687026 13.156026 9.017598 10.155738 10 C 7.197947 5.855474 6.178415 4.053640 2.080111 11 C 6.593036 4.035205 5.229653 3.790687 1.345227 12 C 4.083236 3.012066 5.822690 2.419818 1.443817 13 C 4.030937 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713546 6.327681 9.523568 4.980242 5.912159 18 C 2.541053 6.343761 8.777350 4.077289 5.328709 19 C 8.184604 11.570422 12.255073 7.983139 9.155800 20 C 3.980310 7.628432 9.477668 4.755232 6.038317 21 C 4.696554 8.719167 10.834370 6.079150 7.036173 22 C 6.070422 9.944969 11.632042 6.965874 7.945259 23 C 6.760363 10.211986 11.214443 6.769180 7.987799 24 C 6.292556 9.303417 9.909747 5.610708 7.123346 25 C 4.977692 7.983457 8.970623 4.472272 6.099591 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417901 3.622586 2.346308 2.645483 3.656410 28 C 7.587000 4.076727 1.341878 4.030659 4.674993 29 C 7.831498 3.615303 2.349866 4.943025 5.150464 30 C 6.916899 2.342547 3.606890 4.793846 4.714925 31 C 5.596672 1.353438 4.065411 3.682804 3.684840 32 H 7.980655 6.930665 6.830550 4.780091 3.122100 33 H 6.782828 3.431381 5.015706 4.275466 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217361 35 H 2.840966 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836053 37 H 4.420602 8.729428 11.363494 6.582088 7.289988 38 H 6.768007 10.807976 12.681177 7.988273 8.796405 39 H 7.118213 9.743891 9.749168 5.797406 7.448644 40 H 4.920741 7.362480 7.959608 3.619889 5.597363 41 H 6.556614 4.511259 2.589683 2.246042 3.766726 42 H 8.865275 4.503374 2.593573 5.987103 6.119493 43 H 7.356770 2.554236 4.507039 5.763260 5.446318 44 H 4.151771 2.309875 6.139982 3.358439 2.072981 45 H 3.489196 3.837086 6.765939 2.724384 2.041280 46 H 4.206825 4.649767 5.473888 2.615518 5.169268 47 H 3.464303 4.389198 6.571546 3.936616 5.953736 48 H 4.608590 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416296 0.000000 9 N 9.162935 11.241683 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927942 0.000000 11 C 2.201904 1.320523 5.654942 11.322654 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404939 2.968399 10.008631 4.285967 14 C 4.602919 5.889424 2.476518 10.046346 5.720084 15 C 5.731834 6.920457 3.169829 10.357014 6.772326 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025159 2.305286 7.756522 7.324425 18 C 5.221108 7.349929 1.377439 6.859216 6.524979 19 C 8.228264 10.366254 6.483146 1.162238 9.078706 20 C 5.608522 7.846401 2.461030 5.390397 6.827369 21 C 6.522750 8.777610 3.730526 4.829849 7.698389 22 C 7.247502 9.497786 4.874886 3.508082 8.313635 23 C 7.172037 9.376979 5.086128 2.591338 8.142566 24 C 6.347788 8.507676 4.248050 3.509883 7.318952 25 C 5.513709 7.703415 2.867340 4.832066 6.620213 26 C 4.032520 4.368327 4.425232 11.345275 4.659875 27 C 4.408335 4.469456 5.183497 11.515521 4.782691 28 C 5.496017 5.049858 6.532815 12.830092 5.634740 29 C 6.187664 5.515364 7.205976 13.918376 6.311911 30 C 5.926705 5.429379 6.685878 13.787727 6.218840 31 C 4.917776 4.876472 5.360282 12.567064 5.442901 32 H 2.099796 2.149815 6.334944 9.624540 1.081753 33 H 3.230629 2.148021 6.151668 12.269049 3.144841 34 H 3.229006 5.002057 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876783 8.915203 3.348993 7.712113 8.177485 37 H 6.891974 9.104700 4.071570 5.633663 8.093845 38 H 8.079703 10.312232 5.833898 3.489092 9.114826 39 H 6.607981 8.650366 4.888180 3.492866 7.456539 40 H 5.101087 7.181635 2.519351 5.646939 6.183404 41 H 4.195569 4.527642 4.927261 10.708768 4.579668 42 H 7.135901 6.242022 8.279488 14.920584 7.138385 43 H 6.722915 6.104809 7.446189 14.699344 6.989620 44 H 3.256576 3.959819 4.084379 10.971975 4.115713 45 H 2.511936 4.184315 2.758651 9.215211 3.742741 46 H 5.628507 6.944563 2.986744 9.629662 6.651281 47 H 6.629795 7.911758 3.467921 10.535649 7.733246 48 H 6.080013 6.931679 4.176794 11.319268 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552439 0.000000 14 C 4.788021 2.542724 1.564092 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519491 1.503118 2.479308 17 C 7.204308 4.782156 4.813016 3.912256 4.670201 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360925 8.962788 8.925032 8.915562 9.256355 20 C 7.374863 5.359821 5.279503 4.930517 5.474339 21 C 8.368745 6.405267 6.525926 6.142996 6.763843 22 C 9.246659 7.484612 7.592214 7.340620 7.878806 23 C 9.242910 7.673302 7.625210 7.538689 7.927443 24 C 8.352177 6.826708 6.592807 6.594151 6.866882 25 C 7.375542 5.627577 5.337014 5.232399 5.557436 26 C 3.298164 2.514033 1.523566 2.534569 2.995632 27 C 3.710393 3.580683 2.532167 3.620004 3.662515 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079994 4.350246 5.121796 5.096046 30 C 4.363246 4.392023 3.848214 4.420223 4.637411 31 C 3.672803 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366781 2.653891 1.922022 2.480057 3.073656 35 H 4.908385 2.738590 2.167765 1.093678 2.154428 36 H 8.123989 5.740243 5.872317 4.948580 5.669751 37 H 8.615904 6.560186 6.818625 6.309551 7.041510 38 H 10.087243 8.347766 8.555198 8.272381 8.857744 39 H 8.597717 7.282552 6.933632 7.070184 7.209464 40 H 6.820350 5.136481 4.617543 4.606835 4.785560 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520900 6.127854 5.434079 6.172878 6.060657 43 H 5.014869 5.072945 4.697424 5.095098 5.350758 44 H 2.726358 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092755 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608066 5.696985 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402133 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203985 4.267896 1.429100 2.799062 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484976 3.717586 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869612 7.232942 6.550393 10.525408 7.367877 28 C 6.123987 8.525268 7.902972 11.860791 8.747644 29 C 6.573553 8.983445 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919938 7.032503 8.868953 7.123450 33 H 5.723516 7.622188 7.212806 11.277786 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490156 1.080555 2.214651 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582034 2.162194 38 H 6.863801 5.067704 4.646990 2.672759 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638114 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137870 5.005716 9.878825 6.125898 45 H 2.550381 3.917353 3.530033 8.124272 4.475611 46 H 2.764065 4.794655 4.184801 8.566126 5.079879 47 H 2.689893 4.481073 4.392491 9.426410 5.577314 48 H 3.434239 5.704168 5.400072 10.234684 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401785 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410462 1.385674 0.000000 26 C 8.033781 9.075265 9.029450 7.920551 6.709398 27 C 8.700379 9.608577 9.363335 8.141101 7.055675 28 C 10.083191 10.991818 10.722637 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519751 9.377253 30 C 10.324454 11.432527 11.452551 10.358156 9.126898 31 C 8.970372 10.102101 10.183130 9.140826 7.877975 32 H 7.902013 8.349427 8.074898 7.306850 6.800007 33 H 9.095446 10.057644 10.110038 9.201412 8.145107 34 H 5.110581 6.003486 5.847817 4.729485 3.537600 35 H 6.800736 8.070155 8.398356 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085131 2.132943 3.388722 3.873457 3.402563 38 H 2.147211 1.084651 2.157953 3.408442 3.873296 39 H 3.873305 3.408762 2.157174 1.084754 2.148173 40 H 3.395886 3.872885 3.394234 2.143169 1.084233 41 H 8.253191 9.046739 8.670193 7.395963 6.411844 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053954 12.214244 12.317444 11.269087 10.005221 44 H 7.092584 8.250098 8.560374 7.781436 6.545134 45 H 5.418988 6.519392 6.815963 6.094610 4.903515 46 H 6.435287 7.421494 7.300185 6.144110 4.914722 47 H 6.773055 7.928162 8.083021 7.119452 5.808728 48 H 7.826868 8.928787 8.928320 7.816193 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394996 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444123 2.786326 2.382478 1.390763 0.000000 31 C 1.395914 2.380307 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445088 7.211827 7.222888 33 H 3.133943 3.638436 4.047230 4.051552 3.593586 34 H 3.193906 3.608861 4.993664 5.875490 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309027 9.596138 10.023516 9.207203 37 H 8.337201 9.144825 10.514366 11.160486 10.517379 38 H 10.054511 10.633260 12.018608 12.848779 12.383768 39 H 8.143518 8.179308 9.463108 10.596737 10.577002 40 H 5.888126 6.118052 7.457738 8.466624 8.308277 41 H 2.146579 1.082843 2.148347 3.405035 3.869090 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164483 1.084441 44 H 2.736126 3.983710 4.921159 4.976794 4.043477 45 H 3.459560 4.486999 5.711449 6.133493 5.428809 46 H 3.321164 3.652279 4.735098 5.441106 5.223924 47 H 4.005068 4.724221 5.637666 5.959449 5.405800 48 H 2.663181 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992600 4.943475 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847486 8.722834 8.547671 5.226739 5.203740 37 H 9.140238 8.363636 9.278247 5.640308 6.814245 38 H 11.037462 9.107770 10.902364 7.027942 8.939604 39 H 9.436726 7.355943 9.471064 5.015975 8.079450 40 H 7.118466 6.432050 7.550268 2.749086 5.623586 41 H 3.368668 5.273174 4.193600 3.168536 4.519166 42 H 3.389583 7.994759 4.818573 6.929466 6.058259 43 H 2.135477 8.013877 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688988 3.638211 2.564082 45 H 4.101928 4.590907 3.792128 2.551068 3.022427 46 H 4.247331 7.394411 6.229623 2.649471 3.061933 47 H 4.426933 8.580167 6.823550 3.884172 2.514480 48 H 3.065671 7.872801 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457822 0.000000 39 H 6.300258 4.958167 4.303583 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808583 10.093147 7.332168 5.429169 42 H 11.086561 12.243699 13.920561 11.572731 9.485711 43 H 9.717752 11.163477 13.134148 11.540342 9.228530 44 H 6.028967 7.106482 9.059772 8.294948 6.099163 45 H 4.822910 5.523287 7.340192 6.664959 4.587892 46 H 5.806157 6.871087 8.446834 6.371400 4.035804 47 H 5.371779 6.958751 8.857333 7.538856 5.152537 48 H 6.700821 8.106798 9.918424 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290077 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562974 7.192363 6.079098 1.773114 0.000000 46 H 3.491171 6.396889 6.059439 4.762528 4.399948 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775747 0.000000 48 H 1.774505 1.771589 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): 0.2307192 0.0724261 0.0656039 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 3122.9916923014 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3062 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2662 128. Error on total polarization charges = 0.01695 SCF Done: E(RPBE1PBE) = -1794.14079504 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0033 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 0.11762075D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3062 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2662 128. 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 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 14 New state 9 was old state 7 New state 10 was old state 20 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 118 NMult 100 NNew 18 Iteration 6 Dimension 126 NMult 118 NNew 8 Iteration 7 Dimension 128 NMult 126 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 -1.8506 1.1129 -1.5619 7.1027 0.7300 2 -0.1532 -0.2160 0.6950 0.5531 0.0631 3 -0.3228 0.3015 -0.5169 0.4623 0.0535 4 -0.0002 -0.4411 0.7139 0.7042 0.0849 5 0.1743 -0.1584 0.2647 0.1255 0.0154 6 -0.1338 0.2848 -0.6549 0.5279 0.0664 7 0.2195 -0.2699 0.4571 0.3300 0.0426 8 0.5014 -0.2809 0.1455 0.3515 0.0462 9 -0.1939 0.1745 0.1550 0.0921 0.0122 10 -0.2028 -0.0251 0.1374 0.0606 0.0081 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2854 -0.1713 0.2403 0.1686 0.7289 2 0.0269 0.0370 -0.1191 0.0163 0.0634 3 0.0560 -0.0522 0.0899 0.0139 0.0536 4 0.0009 0.0801 -0.1304 0.0234 0.0863 5 -0.0321 0.0292 -0.0490 0.0043 0.0155 6 0.0259 -0.0543 0.1251 0.0193 0.0680 7 -0.0425 0.0520 -0.0886 0.0124 0.0426 8 -0.0988 0.0558 -0.0288 0.0137 0.0464 9 0.0384 -0.0349 -0.0312 0.0037 0.0123 10 0.0400 0.0039 -0.0273 0.0024 0.0079 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6981 4.6018 -3.4114 2 -2.2584 -0.2634 -0.5576 3 1.9208 0.9988 -0.6675 4 -3.1544 -0.9533 -0.3286 5 -1.0556 -0.5863 0.3804 6 2.2861 -0.1700 -0.6602 7 -1.8825 -1.0198 0.5132 8 -1.6243 -1.8796 0.8677 9 0.0533 0.9130 -0.4182 10 -0.4836 0.3357 -0.6929 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0547 -4.2053 7.9324 3.2151 5.1329 0.0550 2 -0.2705 1.1396 -2.9150 0.5041 0.3144 -1.2387 3 0.1338 -1.3721 2.5268 0.5587 1.0659 0.4082 4 -0.7820 2.3771 -1.8941 0.4241 -0.1042 -1.1968 5 -0.0947 0.7410 -1.4947 -0.3047 -0.6411 -0.1445 6 -0.0077 -2.0010 1.2015 0.6978 -0.0716 2.2546 7 -0.2155 1.3009 -2.7682 -0.2139 -1.0247 -0.2165 8 -0.4345 1.3002 -0.5960 -1.0786 -1.7662 0.5574 9 0.0502 -1.0436 -0.6818 0.3453 0.5801 -0.9987 10 0.1568 0.1283 -0.6151 0.5391 0.3756 -0.3930 <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 1 100.4530 112.9799 -130.7429 27.5633 89.69 2 -30.9941 67.1128 -52.7260 -5.5358 90.77 3 -12.8025 41.2326 -46.9883 -6.1860 90.98 4 -157.3105 184.0896 -169.1091 -47.4433 94.12 5 -4.0367 9.5650 -12.6577 -2.3765 91.28 6 18.8046 -98.1562 26.1054 -17.7487 92.46 7 -48.0228 45.0865 -64.9787 -22.6384 94.35 8 -0.4541 88.3296 21.3725 36.4160 84.33 9 -16.6722 -22.3973 -20.7559 -19.9418 105.97 10 7.1658 -2.4189 -1.5348 1.0707 88.82 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 7457.0608 -3621.5129 -3767.8909 22.5523 2 -244.7030 -40.2242 274.0542 -3.6243 3 438.4399 -212.9260 -244.0141 -6.1667 4 -0.5463 -297.3635 165.8708 -44.0130 5 130.1233 -65.6656 -71.1938 -2.2454 6 216.2844 34.2394 -305.7444 -18.4069 7 292.2565 -194.6784 -165.8971 -22.7730 8 575.9219 -373.3371 -89.2917 37.7644 9 7.3168 -112.6557 45.8515 -19.8291 10 -69.3385 5.9603 67.3100 1.3106 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5282 -0.1906 -0.3754 1.0942 0.7294 2 -0.0041 -0.0080 -0.0827 0.0949 0.0632 3 -0.0181 -0.0157 -0.0464 0.0803 0.0535 4 -0.0000 -0.0353 -0.0931 0.1284 0.0856 5 -0.0056 -0.0046 -0.0130 0.0232 0.0155 6 -0.0035 -0.0155 -0.0819 0.1008 0.0672 7 -0.0093 -0.0140 -0.0405 0.0639 0.0426 8 -0.0495 -0.0157 -0.0042 0.0694 0.0463 9 -0.0075 -0.0061 -0.0048 0.0184 0.0122 10 -0.0081 -0.0001 -0.0038 0.0120 0.0080 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1952 eV 295.54 nm f=0.7300 =0.000 113 -> 114 0.69854 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.98662523 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 4.6539 eV 266.41 nm f=0.0631 =0.000 109 -> 114 0.39326 113 -> 115 0.51336 113 -> 116 -0.15702 113 -> 117 -0.18713 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7200 eV 262.68 nm f=0.0535 =0.000 112 -> 114 0.69029 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9195 eV 252.02 nm f=0.0849 =0.000 109 -> 114 -0.38027 113 -> 115 0.44828 113 -> 116 0.10712 113 -> 117 0.31856 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0154 eV 247.21 nm f=0.0154 =0.000 111 -> 114 0.69414 112 -> 114 0.10269 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1346 eV 241.47 nm f=0.0664 =0.000 110 -> 118 -0.24062 112 -> 115 0.35158 112 -> 116 0.48126 113 -> 116 -0.19767 113 -> 117 0.10074 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2650 eV 235.49 nm f=0.0426 =0.000 106 -> 114 -0.24362 110 -> 114 0.60974 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3639 eV 231.15 nm f=0.0462 =0.000 103 -> 114 -0.11595 104 -> 114 0.10736 105 -> 114 0.15042 106 -> 114 0.43410 106 -> 115 0.16617 107 -> 114 0.17584 109 -> 114 -0.17442 110 -> 114 0.25060 112 -> 115 0.15932 113 -> 117 -0.19860 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3899 eV 230.03 nm f=0.0122 =0.000 106 -> 114 -0.12497 109 -> 114 0.12060 111 -> 115 -0.10195 112 -> 115 0.47951 112 -> 116 -0.13926 112 -> 117 0.11933 113 -> 116 0.39604 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4365 eV 228.06 nm f=0.0081 =0.000 111 -> 115 0.13562 112 -> 115 -0.17724 112 -> 116 0.26699 112 -> 117 -0.11817 113 -> 116 0.46786 113 -> 117 -0.19448 113 -> 119 -0.18046 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07911 -24.80246 -24.79332 -19.21358 -14.48006 Alpha occ. eigenvalues -- -14.41318 -14.41111 -14.39352 -14.38242 -10.32803 Alpha occ. eigenvalues -- -10.32372 -10.32099 -10.31765 -10.29363 -10.28923 Alpha occ. eigenvalues -- -10.28271 -10.28040 -10.27807 -10.27674 -10.27248 Alpha occ. eigenvalues -- -10.27080 -10.26565 -10.26544 -10.25990 -10.25917 Alpha occ. eigenvalues -- -10.25354 -10.25330 -10.25134 -10.25022 -10.24796 Alpha occ. eigenvalues -- -10.22412 -8.06217 -5.99858 -5.99501 -5.99262 Alpha occ. eigenvalues -- -1.28266 -1.27586 -1.12451 -1.08121 -1.02470 Alpha occ. eigenvalues -- -0.95048 -0.94448 -0.91829 -0.91716 -0.88146 Alpha occ. eigenvalues -- -0.86297 -0.84923 -0.83674 -0.81304 -0.80147 Alpha occ. eigenvalues -- -0.79303 -0.77481 -0.76549 -0.70713 -0.69356 Alpha occ. eigenvalues -- -0.67725 -0.66752 -0.65945 -0.65605 -0.63879 Alpha occ. eigenvalues -- -0.62426 -0.62259 -0.59336 -0.59013 -0.57743 Alpha occ. eigenvalues -- -0.57013 -0.56622 -0.55207 -0.54617 -0.52882 Alpha occ. eigenvalues -- -0.51916 -0.51327 -0.50746 -0.50074 -0.49864 Alpha occ. eigenvalues -- -0.48829 -0.48525 -0.47461 -0.47226 -0.46982 Alpha occ. eigenvalues -- -0.46093 -0.45919 -0.45784 -0.45268 -0.44868 Alpha occ. eigenvalues -- -0.44017 -0.43314 -0.42924 -0.42425 -0.41503 Alpha occ. eigenvalues -- -0.40877 -0.40350 -0.40222 -0.39425 -0.39070 Alpha occ. eigenvalues -- -0.38613 -0.38522 -0.37781 -0.37250 -0.36600 Alpha occ. eigenvalues -- -0.35940 -0.35723 -0.32589 -0.32438 -0.31326 Alpha occ. eigenvalues -- -0.31108 -0.30889 -0.30592 -0.29505 -0.28920 Alpha occ. eigenvalues -- -0.28087 -0.26744 -0.25433 Alpha virt. eigenvalues -- -0.07736 -0.04724 -0.03594 -0.02921 -0.01670 Alpha virt. eigenvalues -- -0.00901 -0.00754 -0.00119 0.00634 0.00964 Alpha virt. eigenvalues -- 0.01274 0.01460 0.01710 0.02062 0.02225 Alpha virt. eigenvalues -- 0.02781 0.03057 0.03065 0.03263 0.03439 Alpha virt. eigenvalues -- 0.03698 0.04111 0.04730 0.04900 0.05208 Alpha virt. eigenvalues -- 0.05694 0.05800 0.06006 0.06221 0.06834 Alpha virt. eigenvalues -- 0.06917 0.07196 0.07787 0.07968 0.08114 Alpha virt. eigenvalues -- 0.08431 0.08699 0.08712 0.09101 0.09433 Alpha virt. eigenvalues -- 0.09654 0.09886 0.10442 0.10514 0.10700 Alpha virt. eigenvalues -- 0.10891 0.11062 0.11228 0.11488 0.11640 Alpha virt. eigenvalues -- 0.11798 0.12221 0.12349 0.12685 0.12836 Alpha virt. eigenvalues -- 0.12905 0.13127 0.13186 0.13340 0.13468 Alpha virt. eigenvalues -- 0.13616 0.13879 0.13986 0.14096 0.14309 Alpha virt. eigenvalues -- 0.14581 0.14820 0.14851 0.15118 0.15514 Alpha virt. eigenvalues -- 0.15606 0.15857 0.16082 0.16192 0.16403 Alpha virt. eigenvalues -- 0.16620 0.16811 0.16951 0.17281 0.17488 Alpha virt. eigenvalues -- 0.17789 0.17893 0.17931 0.18313 0.18604 Alpha virt. eigenvalues -- 0.18809 0.19177 0.19215 0.19398 0.19610 Alpha virt. eigenvalues -- 0.19731 0.20007 0.20259 0.20727 0.21036 Alpha virt. eigenvalues -- 0.21101 0.21264 0.21516 0.21646 0.21849 Alpha virt. eigenvalues -- 0.22345 0.22381 0.22705 0.23043 0.23275 Alpha virt. eigenvalues -- 0.23630 0.23669 0.23947 0.24138 0.24379 Alpha virt. eigenvalues -- 0.24857 0.25048 0.25185 0.25339 0.25551 Alpha virt. eigenvalues -- 0.25573 0.25806 0.26038 0.26195 0.26592 Alpha virt. eigenvalues -- 0.26800 0.26864 0.27013 0.27278 0.27415 Alpha virt. eigenvalues -- 0.27570 0.27817 0.27969 0.28193 0.28438 Alpha virt. eigenvalues -- 0.28574 0.28716 0.28862 0.29151 0.29389 Alpha virt. eigenvalues -- 0.29648 0.29842 0.30066 0.30225 0.30391 Alpha virt. eigenvalues -- 0.30810 0.31004 0.31053 0.31592 0.31838 Alpha virt. eigenvalues -- 0.31885 0.32168 0.32311 0.32713 0.32975 Alpha virt. eigenvalues -- 0.33561 0.33868 0.34028 0.34228 0.34402 Alpha virt. eigenvalues -- 0.34637 0.35040 0.35168 0.35529 0.35842 Alpha virt. eigenvalues -- 0.36326 0.36383 0.36725 0.37019 0.37500 Alpha virt. eigenvalues -- 0.37648 0.38329 0.38607 0.38648 0.39047 Alpha virt. eigenvalues -- 0.39327 0.39469 0.39931 0.40283 0.40733 Alpha virt. eigenvalues -- 0.40973 0.41394 0.41554 0.41784 0.42070 Alpha virt. eigenvalues -- 0.42111 0.42277 0.42675 0.43117 0.43425 Alpha virt. eigenvalues -- 0.43967 0.44026 0.44598 0.44951 0.45395 Alpha virt. eigenvalues -- 0.45694 0.45839 0.45958 0.46576 0.46931 Alpha virt. eigenvalues -- 0.47161 0.47623 0.47646 0.47885 0.48358 Alpha virt. eigenvalues -- 0.48529 0.48733 0.49133 0.49619 0.49965 Alpha virt. eigenvalues -- 0.50219 0.50382 0.50530 0.51296 0.51594 Alpha virt. eigenvalues -- 0.51798 0.52153 0.52333 0.52626 0.53073 Alpha virt. eigenvalues -- 0.53702 0.54217 0.54266 0.54757 0.55283 Alpha virt. eigenvalues -- 0.55655 0.55784 0.56315 0.56528 0.56795 Alpha virt. eigenvalues -- 0.57020 0.57175 0.58233 0.58666 0.58681 Alpha virt. eigenvalues -- 0.59190 0.59819 0.60009 0.60164 0.60527 Alpha virt. eigenvalues -- 0.60629 0.60968 0.61310 0.61793 0.62410 Alpha virt. eigenvalues -- 0.62605 0.62739 0.62899 0.63533 0.64010 Alpha virt. eigenvalues -- 0.64176 0.64298 0.64793 0.65289 0.65517 Alpha virt. eigenvalues -- 0.65930 0.66240 0.66366 0.66809 0.67086 Alpha virt. eigenvalues -- 0.67609 0.67831 0.68121 0.68247 0.68590 Alpha virt. eigenvalues -- 0.68887 0.69333 0.69695 0.70042 0.70075 Alpha virt. eigenvalues -- 0.70509 0.71139 0.71488 0.71603 0.72419 Alpha virt. eigenvalues -- 0.72735 0.73072 0.73332 0.73575 0.74194 Alpha virt. eigenvalues -- 0.74302 0.74559 0.74700 0.74906 0.75221 Alpha virt. eigenvalues -- 0.75476 0.75905 0.76163 0.76814 0.76964 Alpha virt. eigenvalues -- 0.77273 0.77339 0.77845 0.78336 0.78522 Alpha virt. eigenvalues -- 0.78630 0.78999 0.79325 0.79642 0.79996 Alpha virt. eigenvalues -- 0.80251 0.80690 0.81293 0.81492 0.81968 Alpha virt. eigenvalues -- 0.82153 0.82501 0.82713 0.82922 0.83225 Alpha virt. eigenvalues -- 0.83620 0.83970 0.84362 0.84631 0.84881 Alpha virt. eigenvalues -- 0.85493 0.85772 0.86283 0.86438 0.87205 Alpha virt. eigenvalues -- 0.87399 0.87862 0.88318 0.88398 0.88768 Alpha virt. eigenvalues -- 0.89308 0.89362 0.89627 0.89840 0.90308 Alpha virt. eigenvalues -- 0.90594 0.90812 0.90952 0.91309 0.91704 Alpha virt. eigenvalues -- 0.91806 0.92178 0.92818 0.93232 0.93480 Alpha virt. eigenvalues -- 0.93739 0.93988 0.94326 0.95113 0.95252 Alpha virt. eigenvalues -- 0.95572 0.95689 0.95913 0.96574 0.96857 Alpha virt. eigenvalues -- 0.97138 0.97438 0.98169 0.98327 0.98593 Alpha virt. eigenvalues -- 0.99188 0.99741 0.99914 1.00227 1.00628 Alpha virt. eigenvalues -- 1.00694 1.01059 1.01444 1.02127 1.02706 Alpha virt. eigenvalues -- 1.03228 1.03466 1.03606 1.04285 1.04561 Alpha virt. eigenvalues -- 1.05210 1.05574 1.05951 1.06203 1.06566 Alpha virt. eigenvalues -- 1.06829 1.07731 1.08051 1.08456 1.08803 Alpha virt. eigenvalues -- 1.09442 1.10236 1.10493 1.10803 1.11251 Alpha virt. eigenvalues -- 1.11444 1.12094 1.12330 1.12904 1.13030 Alpha virt. eigenvalues -- 1.14004 1.14774 1.15786 1.16054 1.16585 Alpha virt. eigenvalues -- 1.16914 1.17628 1.17872 1.18453 1.19064 Alpha virt. eigenvalues -- 1.19293 1.19512 1.20465 1.20741 1.21390 Alpha virt. eigenvalues -- 1.21663 1.21762 1.22938 1.23405 1.23659 Alpha virt. eigenvalues -- 1.24081 1.24937 1.25232 1.26021 1.26093 Alpha virt. eigenvalues -- 1.26926 1.27464 1.27777 1.28132 1.28816 Alpha virt. eigenvalues -- 1.30036 1.30433 1.30629 1.31427 1.31660 Alpha virt. eigenvalues -- 1.32628 1.33362 1.34169 1.34560 1.34727 Alpha virt. eigenvalues -- 1.35255 1.35823 1.36144 1.36976 1.37515 Alpha virt. eigenvalues -- 1.37648 1.39433 1.39679 1.39931 1.40480 Alpha virt. eigenvalues -- 1.41062 1.42112 1.42179 1.42884 1.43057 Alpha virt. eigenvalues -- 1.43916 1.44320 1.44601 1.44842 1.45339 Alpha virt. eigenvalues -- 1.46315 1.46378 1.46572 1.47333 1.48070 Alpha virt. eigenvalues -- 1.48656 1.48919 1.50090 1.50143 1.51085 Alpha virt. eigenvalues -- 1.51226 1.52477 1.52608 1.53175 1.53384 Alpha virt. eigenvalues -- 1.53991 1.54113 1.55175 1.56969 1.57336 Alpha virt. eigenvalues -- 1.58040 1.58335 1.58640 1.59008 1.60202 Alpha virt. eigenvalues -- 1.61166 1.61540 1.62275 1.63217 1.64641 Alpha virt. eigenvalues -- 1.65345 1.65779 1.67574 1.68019 1.68204 Alpha virt. eigenvalues -- 1.68986 1.69494 1.70059 1.71972 1.72069 Alpha virt. eigenvalues -- 1.72372 1.73434 1.73674 1.74484 1.74936 Alpha virt. eigenvalues -- 1.76696 1.77814 1.78325 1.78623 1.80208 Alpha virt. eigenvalues -- 1.80510 1.80663 1.81398 1.82410 1.83044 Alpha virt. eigenvalues -- 1.84343 1.85228 1.85828 1.87031 1.87621 Alpha virt. eigenvalues -- 1.88200 1.88802 1.89543 1.89863 1.91028 Alpha virt. eigenvalues -- 1.91201 1.91987 1.93654 1.95127 1.96646 Alpha virt. eigenvalues -- 1.97351 1.97708 1.99438 2.00419 2.00713 Alpha virt. eigenvalues -- 2.00913 2.02052 2.02768 2.03290 2.04868 Alpha virt. eigenvalues -- 2.05522 2.05947 2.07046 2.07384 2.08148 Alpha virt. eigenvalues -- 2.09132 2.09621 2.10601 2.10933 2.11681 Alpha virt. eigenvalues -- 2.12513 2.13753 2.15309 2.16321 2.17660 Alpha virt. eigenvalues -- 2.17917 2.18806 2.19696 2.20043 2.21046 Alpha virt. eigenvalues -- 2.22749 2.24470 2.26189 2.26762 2.28030 Alpha virt. eigenvalues -- 2.28574 2.30475 2.31667 2.31784 2.32469 Alpha virt. eigenvalues -- 2.34089 2.35371 2.36919 2.37763 2.38345 Alpha virt. eigenvalues -- 2.39211 2.40048 2.41077 2.42423 2.42858 Alpha virt. eigenvalues -- 2.43945 2.46203 2.46645 2.47178 2.48646 Alpha virt. eigenvalues -- 2.49067 2.50711 2.51453 2.52278 2.54006 Alpha virt. eigenvalues -- 2.54569 2.55294 2.55818 2.56890 2.57195 Alpha virt. eigenvalues -- 2.58741 2.60165 2.61817 2.62588 2.63337 Alpha virt. eigenvalues -- 2.65234 2.66220 2.67955 2.69015 2.69243 Alpha virt. eigenvalues -- 2.70428 2.71568 2.72577 2.75624 2.76855 Alpha virt. eigenvalues -- 2.78472 2.80520 2.81068 2.84174 2.85110 Alpha virt. eigenvalues -- 2.85497 2.87019 2.90157 2.90483 2.91069 Alpha virt. eigenvalues -- 2.91256 2.91633 2.92591 2.93010 2.93823 Alpha virt. eigenvalues -- 2.94566 2.95577 2.96050 2.97084 2.97798 Alpha virt. eigenvalues -- 2.98127 2.98541 2.99482 2.99978 3.00424 Alpha virt. eigenvalues -- 3.03605 3.03673 3.05464 3.05654 3.06534 Alpha virt. eigenvalues -- 3.09093 3.09524 3.10663 3.11663 3.12309 Alpha virt. eigenvalues -- 3.13264 3.14681 3.15438 3.15764 3.16850 Alpha virt. eigenvalues -- 3.17109 3.17885 3.18906 3.20140 3.20559 Alpha virt. eigenvalues -- 3.20906 3.21655 3.23424 3.24567 3.25128 Alpha virt. eigenvalues -- 3.25953 3.27585 3.28443 3.29150 3.29823 Alpha virt. eigenvalues -- 3.31032 3.31502 3.31551 3.32959 3.33304 Alpha virt. eigenvalues -- 3.34724 3.34989 3.35536 3.36559 3.37632 Alpha virt. eigenvalues -- 3.37695 3.38280 3.38936 3.39930 3.41284 Alpha virt. eigenvalues -- 3.41507 3.41986 3.42365 3.42918 3.43065 Alpha virt. eigenvalues -- 3.44060 3.44323 3.45589 3.46111 3.46392 Alpha virt. eigenvalues -- 3.46900 3.47583 3.47909 3.48763 3.49497 Alpha virt. eigenvalues -- 3.49787 3.50054 3.50922 3.51255 3.51737 Alpha virt. eigenvalues -- 3.52505 3.53676 3.54449 3.54886 3.55897 Alpha virt. eigenvalues -- 3.56267 3.56951 3.57482 3.58373 3.59357 Alpha virt. eigenvalues -- 3.60080 3.60175 3.60489 3.61286 3.61823 Alpha virt. eigenvalues -- 3.61926 3.62273 3.63179 3.63598 3.63944 Alpha virt. eigenvalues -- 3.65167 3.65374 3.66009 3.66337 3.67380 Alpha virt. eigenvalues -- 3.67421 3.67844 3.68512 3.69323 3.69528 Alpha virt. eigenvalues -- 3.70580 3.71105 3.71299 3.71732 3.72610 Alpha virt. eigenvalues -- 3.73799 3.73837 3.73996 3.74523 3.75925 Alpha virt. eigenvalues -- 3.76051 3.77537 3.78719 3.79286 3.79650 Alpha virt. eigenvalues -- 3.79992 3.80423 3.81240 3.82184 3.82887 Alpha virt. eigenvalues -- 3.83826 3.85003 3.86040 3.86346 3.87178 Alpha virt. eigenvalues -- 3.87930 3.89363 3.89795 3.90155 3.90574 Alpha virt. eigenvalues -- 3.91756 3.91998 3.93471 3.94202 3.94999 Alpha virt. eigenvalues -- 3.95412 3.97056 3.99158 4.00251 4.00407 Alpha virt. eigenvalues -- 4.03224 4.03450 4.04148 4.04599 4.06051 Alpha virt. eigenvalues -- 4.07182 4.08029 4.09153 4.09343 4.10177 Alpha virt. eigenvalues -- 4.10420 4.10813 4.11737 4.13267 4.14437 Alpha virt. eigenvalues -- 4.15334 4.15644 4.18029 4.18697 4.19372 Alpha virt. eigenvalues -- 4.20766 4.22418 4.22457 4.24069 4.25659 Alpha virt. eigenvalues -- 4.27698 4.28019 4.32539 4.34595 4.35771 Alpha virt. eigenvalues -- 4.39038 4.42447 4.44839 4.46367 4.53517 Alpha virt. eigenvalues -- 4.54125 4.54945 4.57095 4.59492 4.61923 Alpha virt. eigenvalues -- 4.68035 4.70705 4.71809 4.78969 4.82137 Alpha virt. eigenvalues -- 4.83705 4.84461 4.84733 4.87477 4.89472 Alpha virt. eigenvalues -- 4.92414 4.98664 5.01746 5.04333 5.06050 Alpha virt. eigenvalues -- 5.08030 5.09765 5.10628 5.12706 5.13887 Alpha virt. eigenvalues -- 5.14181 5.15851 5.17621 5.19889 5.21139 Alpha virt. eigenvalues -- 5.24142 5.25246 5.29262 5.31298 5.32235 Alpha virt. eigenvalues -- 5.35874 5.38327 5.40434 5.44272 5.50086 Alpha virt. eigenvalues -- 5.55662 5.57539 5.64172 5.66415 5.74024 Alpha virt. eigenvalues -- 5.77941 5.83645 5.98788 6.01444 6.41296 Alpha virt. eigenvalues -- 6.48612 6.56137 6.67649 6.83403 6.89726 Alpha virt. eigenvalues -- 7.03499 7.16486 7.20602 7.32097 7.55524 Alpha virt. eigenvalues -- 8.21896 8.28725 8.29482 8.30200 8.32783 Alpha virt. eigenvalues -- 8.32938 8.38006 8.38554 8.39535 8.40551 Alpha virt. eigenvalues -- 8.43065 8.44233 8.45312 8.46246 8.46613 Alpha virt. eigenvalues -- 8.49681 8.52203 8.52621 8.53337 8.54219 Alpha virt. eigenvalues -- 8.55107 8.55881 8.56825 8.58249 8.58580 Alpha virt. eigenvalues -- 8.59849 8.61126 8.61893 8.62996 8.65422 Alpha virt. eigenvalues -- 8.69257 8.69965 8.70525 8.72448 8.72962 Alpha virt. eigenvalues -- 8.74246 8.74469 8.77757 8.79009 8.79796 Alpha virt. eigenvalues -- 8.80599 8.81904 8.82673 8.84915 8.87573 Alpha virt. eigenvalues -- 8.88037 8.89845 8.91361 8.93786 8.94518 Alpha virt. eigenvalues -- 8.98487 9.01403 9.11795 9.18835 9.22980 Alpha virt. eigenvalues -- 9.25224 9.29102 9.32127 9.54645 9.62455 Alpha virt. eigenvalues -- 9.79749 9.84459 17.44179 17.83508 17.94976 Alpha virt. eigenvalues -- 23.81237 23.84263 23.97266 24.02292 24.09222 Alpha virt. eigenvalues -- 24.11244 24.13164 24.13970 24.14683 24.16747 Alpha virt. eigenvalues -- 24.17627 24.18496 24.19721 24.21613 24.25109 Alpha virt. eigenvalues -- 24.27242 24.28973 24.30051 24.31223 24.35733 Alpha virt. eigenvalues -- 24.36156 24.39802 35.73588 35.75259 35.85498 Alpha virt. eigenvalues -- 35.87145 35.99350 50.32019 67.02585 67.06526 Alpha virt. eigenvalues -- 189.63883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.314906 -0.007215 0.000012 0.015819 -0.017539 -0.004719 2 F -0.007215 9.256594 0.000185 -0.004422 -0.001384 -0.001859 3 F 0.000012 0.000185 9.343879 0.003053 0.000692 0.000117 4 O 0.015819 -0.004422 0.003053 8.485600 0.054879 -0.028064 5 N -0.017539 -0.001384 0.000692 0.054879 6.903525 -0.360279 6 N -0.004719 -0.001859 0.000117 -0.028064 -0.360279 7.587373 7 N 0.000098 -0.000159 0.000949 -0.005310 0.086200 -0.034833 8 N -0.217338 0.000107 -0.000029 0.028338 -0.011735 0.008533 9 N 0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.006616 -0.002428 0.001085 0.017853 0.033493 0.216110 11 C -0.010324 -0.009124 -0.012038 -0.027844 0.229046 -0.140593 12 C 0.246616 -0.082705 -0.001247 -0.061969 -0.603616 -0.074909 13 C 0.169933 -0.119752 -0.038199 0.134389 -0.098111 -0.006737 14 C 0.221492 -0.031455 0.004065 -0.098747 0.002552 -0.025349 15 C -0.179464 -0.028178 -0.004271 0.117626 -0.002543 0.000267 16 C -1.846590 0.029769 0.000196 0.007511 0.013102 0.000700 17 C -3.691430 -0.002073 -0.000004 -0.066801 0.001295 0.021382 18 C 3.113465 0.005257 0.000013 -0.027758 0.009888 -0.015918 19 C -0.017339 -0.000000 -0.000000 -0.000254 -0.000245 0.000258 20 C 0.317794 -0.000045 -0.000002 0.013864 0.001243 -0.000953 21 C -0.248996 -0.000024 -0.000000 0.000772 -0.000064 0.001775 22 C -0.034504 -0.000002 -0.000000 0.003084 -0.000315 0.000191 23 C -0.040347 -0.000001 0.000000 0.001171 -0.000952 0.000766 24 C -0.065492 -0.000003 0.000002 -0.008877 0.001399 -0.001131 25 C 0.362486 0.000074 -0.000002 0.024790 -0.001508 -0.006423 26 C -0.034513 0.032292 -0.061277 -0.050916 0.072975 0.087877 27 C 0.054777 0.023782 -0.028973 -0.040748 0.195644 0.058134 28 C 0.022839 -0.003024 0.264115 0.074894 0.060973 -0.003619 29 C -0.006528 0.087831 -0.175284 0.028878 0.034914 0.012837 30 C -0.028706 0.029889 0.029878 -0.013496 0.036472 -0.014048 31 C -0.116131 0.136816 0.021749 -0.056028 0.102483 -0.005412 32 H 0.000485 -0.000058 -0.000022 0.001427 0.021003 -0.050082 33 H -0.000324 0.003277 -0.001228 -0.001550 -0.084102 0.011095 34 H 0.004791 -0.002060 0.000640 0.019426 -0.096400 0.123240 35 H -0.170715 0.021403 0.000181 -0.012736 -0.000628 -0.007820 36 H -0.214962 -0.000038 -0.000000 -0.000219 -0.000898 0.000650 37 H 0.017742 0.000003 0.000000 -0.000232 0.000258 -0.000185 38 H 0.000325 -0.000000 -0.000000 0.000030 0.000006 0.000007 39 H 0.000181 0.000000 -0.000000 -0.000330 -0.000103 0.000429 40 H 0.001536 0.000049 -0.000011 0.001472 0.004831 -0.009679 41 H -0.000286 -0.001470 -0.026501 -0.002388 0.016464 -0.017478 42 H 0.000020 -0.001575 -0.014959 -0.000539 0.000063 -0.000182 43 H 0.001112 -0.025784 -0.001653 0.000151 -0.001729 0.000295 44 H -0.001238 0.003204 -0.000164 0.004957 0.026331 -0.019628 45 H -0.101952 -0.003964 0.000050 0.002955 -0.099222 0.049592 46 H -0.004861 -0.001428 0.000880 -0.014802 -0.002625 0.002022 47 H -0.010422 0.000413 -0.000243 -0.000548 -0.000299 0.000521 48 H 0.001302 0.003133 -0.001539 0.006431 0.001603 -0.002113 7 8 9 10 11 12 1 S 0.000098 -0.217338 0.000057 0.006616 -0.010324 0.246616 2 F -0.000159 0.000107 0.000000 -0.002428 -0.009124 -0.082705 3 F 0.000949 -0.000029 0.000000 0.001085 -0.012038 -0.001247 4 O -0.005310 0.028338 0.000000 0.017853 -0.027844 -0.061969 5 N 0.086200 -0.011735 0.000000 0.033493 0.229046 -0.603616 6 N -0.034833 0.008533 0.000000 0.216110 -0.140593 -0.074909 7 N 7.027295 -0.000393 0.000000 0.277302 0.052329 0.073890 8 N -0.000393 7.131762 0.000038 0.002418 0.002295 0.178898 9 N 0.000000 0.000038 7.063402 0.000000 -0.000000 -0.000003 10 C 0.277302 0.002418 0.000000 5.091741 -0.292191 -0.098234 11 C 0.052329 0.002295 -0.000000 -0.292191 6.491961 -1.264599 12 C 0.073890 0.178898 -0.000003 -0.098234 -1.264599 14.490848 13 C 0.007636 0.019360 -0.000007 -0.014647 0.310793 -2.607484 14 C 0.011543 -0.315173 0.000026 -0.030865 -0.058166 0.753465 15 C 0.001282 0.135278 -0.000000 0.002321 -0.021896 -0.205547 16 C 0.004566 0.380184 -0.000177 -0.020045 0.020422 0.125830 17 C -0.000529 0.105136 -0.000169 -0.006113 0.008561 -0.098109 18 C 0.001052 -0.284269 -0.004261 0.003313 -0.016525 -0.152522 19 C -0.000003 -0.002482 -0.369341 -0.000204 0.000079 0.001102 20 C 0.000104 -0.227997 0.033473 -0.000768 -0.000053 0.005845 21 C -0.000077 -0.107535 0.002107 -0.000810 0.000449 -0.006241 22 C -0.000014 -0.032211 -0.056674 -0.000161 0.000257 0.004973 23 C 0.000003 0.018325 0.687277 -0.000120 -0.000111 0.006417 24 C -0.000006 0.048467 -0.032239 -0.000708 0.001234 -0.004515 25 C -0.000044 0.128433 0.004707 0.003667 -0.000798 0.038037 26 C -0.015844 0.040057 -0.000003 0.048823 0.243000 -2.003972 27 C -0.009264 -0.021879 0.000000 0.040534 0.007758 -1.560657 28 C 0.018041 -0.003203 0.000000 0.020676 -0.162911 0.268881 29 C -0.008885 0.000995 -0.000000 0.000311 0.073528 -0.310435 30 C 0.003330 -0.006106 0.000000 -0.001983 -0.014598 -0.552956 31 C -0.004583 0.006068 -0.000000 -0.002710 0.008246 -0.865798 32 H -0.024828 0.000252 0.000000 0.414366 -0.039455 0.057815 33 H -0.014893 0.000079 0.000000 -0.034198 0.379625 0.143225 34 H 0.000235 -0.006915 -0.000022 -0.002760 -0.034671 0.114601 35 H 0.000062 0.024880 0.000000 -0.003588 -0.002197 0.038621 36 H 0.000001 0.023485 -0.000044 0.000098 -0.000361 -0.005146 37 H -0.000007 0.002530 0.000238 -0.000072 0.000228 -0.000954 38 H 0.000000 -0.000110 -0.005161 0.000005 -0.000005 0.000057 39 H -0.000004 0.000204 -0.004702 -0.000111 0.000127 -0.000066 40 H 0.000040 -0.011876 -0.000166 0.001229 -0.001076 -0.015552 41 H 0.000741 0.000094 0.000000 -0.000807 0.004071 -0.040798 42 H 0.000038 0.000018 -0.000000 0.000171 0.002106 -0.005460 43 H 0.000213 -0.000182 -0.000000 -0.000184 0.000684 0.004639 44 H -0.006201 0.017696 -0.000000 0.004414 0.038609 0.450197 45 H 0.005532 -0.046504 -0.000005 -0.035206 0.020612 0.179610 46 H -0.000050 -0.017231 0.000001 -0.001543 0.005608 -0.022182 47 H 0.000066 0.012518 0.000000 0.000275 -0.001021 -0.032028 48 H 0.000224 0.009464 -0.000000 0.001162 -0.009291 0.021076 13 14 15 16 17 18 1 S 0.169933 0.221492 -0.179464 -1.846590 -3.691430 3.113465 2 F -0.119752 -0.031455 -0.028178 0.029769 -0.002073 0.005257 3 F -0.038199 0.004065 -0.004271 0.000196 -0.000004 0.000013 4 O 0.134389 -0.098747 0.117626 0.007511 -0.066801 -0.027758 5 N -0.098111 0.002552 -0.002543 0.013102 0.001295 0.009888 6 N -0.006737 -0.025349 0.000267 0.000700 0.021382 -0.015918 7 N 0.007636 0.011543 0.001282 0.004566 -0.000529 0.001052 8 N 0.019360 -0.315173 0.135278 0.380184 0.105136 -0.284269 9 N -0.000007 0.000026 -0.000000 -0.000177 -0.000169 -0.004261 10 C -0.014647 -0.030865 0.002321 -0.020045 -0.006113 0.003313 11 C 0.310793 -0.058166 -0.021896 0.020422 0.008561 -0.016525 12 C -2.607484 0.753465 -0.205547 0.125830 -0.098109 -0.152522 13 C 13.187418 -1.291160 0.247462 -2.063846 -0.136325 0.062048 14 C -1.291160 8.923528 -0.830890 1.331148 -0.342003 0.443963 15 C 0.247462 -0.830890 6.517394 -0.767156 0.084846 -0.058941 16 C -2.063846 1.331148 -0.767156 10.826184 1.750609 -3.557778 17 C -0.136325 -0.342003 0.084846 1.750609 13.066776 -5.366983 18 C 0.062048 0.443963 -0.058941 -3.557778 -5.366983 12.182861 19 C 0.000932 -0.006397 -0.000356 0.038893 0.057157 0.123793 20 C -0.031536 0.026157 0.030206 -0.431432 -0.912378 1.038214 21 C -0.015504 0.020914 0.007440 -0.317583 0.895278 -0.233312 22 C -0.015576 0.008482 0.003502 0.013030 0.048907 0.010804 23 C -0.011174 -0.007661 -0.004686 0.064310 0.010477 -0.247725 24 C 0.020265 -0.039093 -0.018030 0.236173 0.371000 -0.331828 25 C -0.027794 -0.002472 -0.052746 -0.028664 -1.505377 0.228411 26 C 2.335871 -1.478258 0.442664 -0.865553 0.063220 -0.188845 27 C -1.166551 -0.643037 -0.039676 -0.266863 -0.047291 0.063682 28 C -0.119896 0.156448 -0.107834 0.048713 -0.016007 0.019834 29 C -0.252584 -0.105332 0.000961 -0.013319 0.002507 -0.002103 30 C -1.669070 -0.058997 -0.122103 0.090871 0.007248 0.019430 31 C -0.331560 -0.521067 0.090442 -0.278170 0.118424 -0.046403 32 H -0.028425 -0.000375 -0.000123 0.000072 0.000060 -0.000746 33 H -0.018226 0.013883 -0.001946 0.004968 -0.000597 0.001178 34 H -0.092231 -0.037407 -0.100514 0.060704 0.017855 -0.088571 35 H -0.211171 0.265529 -0.034010 0.003692 0.086704 0.086528 36 H -0.012993 -0.001525 0.001027 -0.015254 0.687154 -0.265597 37 H 0.009526 -0.003357 -0.000693 0.003647 -0.034768 -0.004798 38 H -0.000707 0.000148 0.000072 -0.000273 0.010041 -0.003747 39 H -0.001614 0.000517 -0.000206 0.001541 -0.000597 -0.003643 40 H 0.077885 -0.021426 0.014045 -0.004015 0.027033 -0.008757 41 H 0.041099 -0.026219 0.024519 -0.005172 0.002962 0.002052 42 H 0.012044 -0.005797 0.001788 -0.000294 0.000025 -0.000016 43 H 0.009254 -0.002164 0.003617 -0.003250 -0.000068 -0.000559 44 H -0.175952 0.027342 0.008168 -0.009791 -0.007467 0.004127 45 H -0.080965 0.104395 -0.082010 0.268549 0.073440 -0.113659 46 H -0.015117 0.004479 0.317141 0.044740 -0.007170 -0.017880 47 H -0.011578 -0.104656 0.552402 0.003202 0.019034 -0.047516 48 H 0.008479 -0.162112 0.517412 -0.100000 -0.010563 0.005727 19 20 21 22 23 24 1 S -0.017339 0.317794 -0.248996 -0.034504 -0.040347 -0.065492 2 F -0.000000 -0.000045 -0.000024 -0.000002 -0.000001 -0.000003 3 F -0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000002 4 O -0.000254 0.013864 0.000772 0.003084 0.001171 -0.008877 5 N -0.000245 0.001243 -0.000064 -0.000315 -0.000952 0.001399 6 N 0.000258 -0.000953 0.001775 0.000191 0.000766 -0.001131 7 N -0.000003 0.000104 -0.000077 -0.000014 0.000003 -0.000006 8 N -0.002482 -0.227997 -0.107535 -0.032211 0.018325 0.048467 9 N -0.369341 0.033473 0.002107 -0.056674 0.687277 -0.032239 10 C -0.000204 -0.000768 -0.000810 -0.000161 -0.000120 -0.000708 11 C 0.000079 -0.000053 0.000449 0.000257 -0.000111 0.001234 12 C 0.001102 0.005845 -0.006241 0.004973 0.006417 -0.004515 13 C 0.000932 -0.031536 -0.015504 -0.015576 -0.011174 0.020265 14 C -0.006397 0.026157 0.020914 0.008482 -0.007661 -0.039093 15 C -0.000356 0.030206 0.007440 0.003502 -0.004686 -0.018030 16 C 0.038893 -0.431432 -0.317583 0.013030 0.064310 0.236173 17 C 0.057157 -0.912378 0.895278 0.048907 0.010477 0.371000 18 C 0.123793 1.038214 -0.233312 0.010804 -0.247725 -0.331828 19 C 13.262499 -1.169203 -0.384306 0.455702 -5.006759 0.486318 20 C -1.169203 6.683139 0.530465 -0.680679 0.262092 -1.208052 21 C -0.384306 0.530465 5.875724 0.383108 -0.049016 -0.090727 22 C 0.455702 -0.680679 0.383108 6.795097 0.220843 -0.857184 23 C -5.006759 0.262092 -0.049016 0.220843 8.609100 0.263189 24 C 0.486318 -1.208052 -0.090727 -0.857184 0.263189 7.498776 25 C -0.594551 1.051847 -0.506730 -0.297131 0.100038 -0.211647 26 C 0.001153 -0.018829 -0.000339 0.000525 0.000324 0.008246 27 C -0.000218 0.012214 0.002049 0.000178 -0.000446 -0.012733 28 C -0.000040 0.001780 -0.000143 0.000000 -0.000061 -0.002019 29 C 0.000001 0.000613 0.000091 0.000013 -0.000007 -0.000148 30 C -0.000000 -0.001677 0.000344 -0.000049 0.000010 0.000505 31 C 0.000100 -0.005447 0.005920 -0.000048 0.000192 0.002748 32 H -0.000012 -0.000594 -0.000196 -0.000043 0.000085 0.000641 33 H 0.000001 0.000405 0.000027 0.000016 0.000001 -0.000085 34 H 0.003259 -0.000046 0.005809 0.012946 0.012696 -0.003576 35 H -0.000228 -0.001160 0.012248 -0.000097 -0.000555 -0.002761 36 H 0.004320 -0.081289 0.062085 -0.006861 0.013352 0.011573 37 H 0.009222 -0.054388 0.393860 -0.025242 -0.007872 0.001334 38 H -0.038635 0.024450 -0.019693 0.387426 -0.053779 0.016949 39 H -0.029428 0.021119 0.001166 0.031098 -0.050243 0.377715 40 H 0.002173 -0.084721 -0.002027 -0.023002 -0.025853 0.064996 41 H 0.000020 -0.001637 0.000041 -0.000156 -0.000204 0.000245 42 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 43 H 0.000000 -0.000022 -0.000015 -0.000001 0.000001 0.000007 44 H 0.000070 -0.001400 -0.000795 -0.000149 -0.000018 0.000566 45 H 0.001602 0.006730 -0.000044 -0.001253 0.004759 0.005853 46 H 0.000058 -0.002294 0.002178 0.000667 0.001082 -0.000046 47 H -0.000002 -0.004092 -0.002307 -0.000255 -0.000201 0.002026 48 H -0.000010 0.002820 0.000211 0.000081 -0.000141 -0.001633 25 26 27 28 29 30 1 S 0.362486 -0.034513 0.054777 0.022839 -0.006528 -0.028706 2 F 0.000074 0.032292 0.023782 -0.003024 0.087831 0.029889 3 F -0.000002 -0.061277 -0.028973 0.264115 -0.175284 0.029878 4 O 0.024790 -0.050916 -0.040748 0.074894 0.028878 -0.013496 5 N -0.001508 0.072975 0.195644 0.060973 0.034914 0.036472 6 N -0.006423 0.087877 0.058134 -0.003619 0.012837 -0.014048 7 N -0.000044 -0.015844 -0.009264 0.018041 -0.008885 0.003330 8 N 0.128433 0.040057 -0.021879 -0.003203 0.000995 -0.006106 9 N 0.004707 -0.000003 0.000000 0.000000 -0.000000 0.000000 10 C 0.003667 0.048823 0.040534 0.020676 0.000311 -0.001983 11 C -0.000798 0.243000 0.007758 -0.162911 0.073528 -0.014598 12 C 0.038037 -2.003972 -1.560657 0.268881 -0.310435 -0.552956 13 C -0.027794 2.335871 -1.166551 -0.119896 -0.252584 -1.669070 14 C -0.002472 -1.478258 -0.643037 0.156448 -0.105332 -0.058997 15 C -0.052746 0.442664 -0.039676 -0.107834 0.000961 -0.122103 16 C -0.028664 -0.865553 -0.266863 0.048713 -0.013319 0.090871 17 C -1.505377 0.063220 -0.047291 -0.016007 0.002507 0.007248 18 C 0.228411 -0.188845 0.063682 0.019834 -0.002103 0.019430 19 C -0.594551 0.001153 -0.000218 -0.000040 0.000001 -0.000000 20 C 1.051847 -0.018829 0.012214 0.001780 0.000613 -0.001677 21 C -0.506730 -0.000339 0.002049 -0.000143 0.000091 0.000344 22 C -0.297131 0.000525 0.000178 0.000000 0.000013 -0.000049 23 C 0.100038 0.000324 -0.000446 -0.000061 -0.000007 0.000010 24 C -0.211647 0.008246 -0.012733 -0.002019 -0.000148 0.000505 25 C 7.024238 -0.022596 0.004314 0.002278 -0.000966 0.000634 26 C -0.022596 9.506509 -0.109426 -1.197373 -0.096641 -2.437937 27 C 0.004314 -0.109426 8.600641 -0.228632 -0.247062 1.205523 28 C 0.002278 -1.197373 -0.228632 7.542909 -0.155882 -0.170887 29 C -0.000966 -0.096641 -0.247062 -0.155882 6.917444 0.527141 30 C 0.000634 -2.437937 1.205523 -0.170887 0.527141 10.617596 31 C -0.012178 1.416434 0.028113 -0.134216 -0.790836 -1.575396 32 H 0.000396 -0.000943 -0.004484 0.000336 -0.000520 -0.000839 33 H -0.000044 -0.011133 -0.020718 0.020053 0.006685 -0.039360 34 H -0.016371 -0.080906 -0.021345 0.012833 0.017772 -0.012302 35 H -0.011558 -0.128691 -0.017556 0.015531 0.017976 0.115488 36 H -0.056777 -0.000669 -0.000846 -0.000199 0.000008 0.000280 37 H 0.025950 0.001083 0.000176 -0.000000 0.000003 0.000011 38 H -0.000537 -0.000050 -0.000008 0.000001 0.000000 -0.000001 39 H -0.034222 -0.000179 -0.000040 -0.000010 0.000003 -0.000005 40 H 0.376482 0.014510 -0.000528 -0.001101 -0.000038 0.000411 41 H 0.000236 -0.036234 0.453841 -0.073132 -0.040798 0.034478 42 H -0.000009 -0.011607 0.004313 -0.072715 0.390722 -0.045984 43 H 0.000028 -0.004922 0.011148 -0.003708 -0.114360 0.381442 44 H 0.000764 -0.006639 -0.020247 -0.003919 0.007651 0.039720 45 H -0.015159 -0.084116 0.014107 0.005400 -0.001239 -0.017093 46 H 0.006799 0.044259 0.011994 -0.009535 -0.001711 0.001986 47 H 0.001538 0.023257 -0.002708 -0.009696 0.002896 0.004825 48 H -0.002301 0.010242 0.031144 -0.003733 0.011572 0.015258 31 32 33 34 35 36 1 S -0.116131 0.000485 -0.000324 0.004791 -0.170715 -0.214962 2 F 0.136816 -0.000058 0.003277 -0.002060 0.021403 -0.000038 3 F 0.021749 -0.000022 -0.001228 0.000640 0.000181 -0.000000 4 O -0.056028 0.001427 -0.001550 0.019426 -0.012736 -0.000219 5 N 0.102483 0.021003 -0.084102 -0.096400 -0.000628 -0.000898 6 N -0.005412 -0.050082 0.011095 0.123240 -0.007820 0.000650 7 N -0.004583 -0.024828 -0.014893 0.000235 0.000062 0.000001 8 N 0.006068 0.000252 0.000079 -0.006915 0.024880 0.023485 9 N -0.000000 0.000000 0.000000 -0.000022 0.000000 -0.000044 10 C -0.002710 0.414366 -0.034198 -0.002760 -0.003588 0.000098 11 C 0.008246 -0.039455 0.379625 -0.034671 -0.002197 -0.000361 12 C -0.865798 0.057815 0.143225 0.114601 0.038621 -0.005146 13 C -0.331560 -0.028425 -0.018226 -0.092231 -0.211171 -0.012993 14 C -0.521067 -0.000375 0.013883 -0.037407 0.265529 -0.001525 15 C 0.090442 -0.000123 -0.001946 -0.100514 -0.034010 0.001027 16 C -0.278170 0.000072 0.004968 0.060704 0.003692 -0.015254 17 C 0.118424 0.000060 -0.000597 0.017855 0.086704 0.687154 18 C -0.046403 -0.000746 0.001178 -0.088571 0.086528 -0.265597 19 C 0.000100 -0.000012 0.000001 0.003259 -0.000228 0.004320 20 C -0.005447 -0.000594 0.000405 -0.000046 -0.001160 -0.081289 21 C 0.005920 -0.000196 0.000027 0.005809 0.012248 0.062085 22 C -0.000048 -0.000043 0.000016 0.012946 -0.000097 -0.006861 23 C 0.000192 0.000085 0.000001 0.012696 -0.000555 0.013352 24 C 0.002748 0.000641 -0.000085 -0.003576 -0.002761 0.011573 25 C -0.012178 0.000396 -0.000044 -0.016371 -0.011558 -0.056777 26 C 1.416434 -0.000943 -0.011133 -0.080906 -0.128691 -0.000669 27 C 0.028113 -0.004484 -0.020718 -0.021345 -0.017556 -0.000846 28 C -0.134216 0.000336 0.020053 0.012833 0.015531 -0.000199 29 C -0.790836 -0.000520 0.006685 0.017772 0.017976 0.000008 30 C -1.575396 -0.000839 -0.039360 -0.012302 0.115488 0.000280 31 C 8.607931 -0.002186 -0.022264 -0.014834 -0.040360 0.002207 32 H -0.002186 0.676074 0.001482 0.003394 -0.000317 0.000015 33 H -0.022264 0.001482 0.658548 0.001362 0.005531 -0.000004 34 H -0.014834 0.003394 0.001362 0.692540 0.004145 0.000361 35 H -0.040360 -0.000317 0.005531 0.004145 0.910476 0.008168 36 H 0.002207 0.000015 -0.000004 0.000361 0.008168 0.887760 37 H 0.000084 -0.000023 -0.000002 -0.001179 -0.000404 -0.039909 38 H -0.000008 0.000007 0.000000 0.000133 0.000004 0.001609 39 H -0.000030 0.000000 0.000004 0.001579 0.000026 -0.000294 40 H 0.003624 -0.000191 -0.000144 -0.044186 -0.003399 -0.001415 41 H 0.025113 -0.000429 -0.002369 -0.044066 -0.001892 0.000081 42 H 0.009980 -0.000000 -0.000346 -0.000345 -0.000275 0.000000 43 H -0.013047 -0.000043 -0.000218 0.000146 -0.006452 -0.000003 44 H 0.024342 0.002306 -0.023803 -0.009296 -0.026881 -0.000893 45 H -0.039616 -0.005907 0.020246 0.037986 0.027904 -0.000892 46 H -0.003864 -0.000140 0.000242 0.013890 0.007869 -0.000664 47 H 0.017938 0.000014 -0.000287 -0.000271 -0.033372 0.001308 48 H 0.054656 0.000043 -0.000521 -0.006539 -0.016948 -0.000451 37 38 39 40 41 42 1 S 0.017742 0.000325 0.000181 0.001536 -0.000286 0.000020 2 F 0.000003 -0.000000 0.000000 0.000049 -0.001470 -0.001575 3 F 0.000000 -0.000000 -0.000000 -0.000011 -0.026501 -0.014959 4 O -0.000232 0.000030 -0.000330 0.001472 -0.002388 -0.000539 5 N 0.000258 0.000006 -0.000103 0.004831 0.016464 0.000063 6 N -0.000185 0.000007 0.000429 -0.009679 -0.017478 -0.000182 7 N -0.000007 0.000000 -0.000004 0.000040 0.000741 0.000038 8 N 0.002530 -0.000110 0.000204 -0.011876 0.000094 0.000018 9 N 0.000238 -0.005161 -0.004702 -0.000166 0.000000 -0.000000 10 C -0.000072 0.000005 -0.000111 0.001229 -0.000807 0.000171 11 C 0.000228 -0.000005 0.000127 -0.001076 0.004071 0.002106 12 C -0.000954 0.000057 -0.000066 -0.015552 -0.040798 -0.005460 13 C 0.009526 -0.000707 -0.001614 0.077885 0.041099 0.012044 14 C -0.003357 0.000148 0.000517 -0.021426 -0.026219 -0.005797 15 C -0.000693 0.000072 -0.000206 0.014045 0.024519 0.001788 16 C 0.003647 -0.000273 0.001541 -0.004015 -0.005172 -0.000294 17 C -0.034768 0.010041 -0.000597 0.027033 0.002962 0.000025 18 C -0.004798 -0.003747 -0.003643 -0.008757 0.002052 -0.000016 19 C 0.009222 -0.038635 -0.029428 0.002173 0.000020 0.000000 20 C -0.054388 0.024450 0.021119 -0.084721 -0.001637 -0.000000 21 C 0.393860 -0.019693 0.001166 -0.002027 0.000041 0.000000 22 C -0.025242 0.387426 0.031098 -0.023002 -0.000156 0.000000 23 C -0.007872 -0.053779 -0.050243 -0.025853 -0.000204 -0.000000 24 C 0.001334 0.016949 0.377715 0.064996 0.000245 -0.000001 25 C 0.025950 -0.000537 -0.034222 0.376482 0.000236 -0.000009 26 C 0.001083 -0.000050 -0.000179 0.014510 -0.036234 -0.011607 27 C 0.000176 -0.000008 -0.000040 -0.000528 0.453841 0.004313 28 C -0.000000 0.000001 -0.000010 -0.001101 -0.073132 -0.072715 29 C 0.000003 0.000000 0.000003 -0.000038 -0.040798 0.390722 30 C 0.000011 -0.000001 -0.000005 0.000411 0.034478 -0.045984 31 C 0.000084 -0.000008 -0.000030 0.003624 0.025113 0.009980 32 H -0.000023 0.000007 0.000000 -0.000191 -0.000429 -0.000000 33 H -0.000002 0.000000 0.000004 -0.000144 -0.002369 -0.000346 34 H -0.001179 0.000133 0.001579 -0.044186 -0.044066 -0.000345 35 H -0.000404 0.000004 0.000026 -0.003399 -0.001892 -0.000275 36 H -0.039909 0.001609 -0.000294 -0.001415 0.000081 0.000000 37 H 0.721889 -0.016764 0.001949 -0.001664 0.000010 0.000000 38 H -0.016764 0.654866 -0.000825 0.002243 -0.000002 0.000000 39 H 0.001949 -0.000825 0.651539 -0.018940 -0.000052 -0.000000 40 H -0.001664 0.002243 -0.018940 0.744066 0.002229 0.000008 41 H 0.000010 -0.000002 -0.000052 0.002229 0.718656 0.002179 42 H 0.000000 0.000000 -0.000000 0.000008 0.002179 0.672064 43 H 0.000000 0.000000 -0.000000 0.000003 0.001378 -0.000346 44 H 0.000229 -0.000008 -0.000004 0.001025 0.001223 -0.000048 45 H 0.000241 -0.000132 0.000006 -0.005582 -0.007524 -0.000273 46 H 0.000376 -0.000040 0.000288 -0.008176 -0.003025 -0.000141 47 H -0.000374 0.000031 -0.000046 0.002264 -0.000043 0.000086 48 H 0.000020 -0.000000 -0.000025 0.001204 -0.000044 -0.000687 43 44 45 46 47 48 1 S 0.001112 -0.001238 -0.101952 -0.004861 -0.010422 0.001302 2 F -0.025784 0.003204 -0.003964 -0.001428 0.000413 0.003133 3 F -0.001653 -0.000164 0.000050 0.000880 -0.000243 -0.001539 4 O 0.000151 0.004957 0.002955 -0.014802 -0.000548 0.006431 5 N -0.001729 0.026331 -0.099222 -0.002625 -0.000299 0.001603 6 N 0.000295 -0.019628 0.049592 0.002022 0.000521 -0.002113 7 N 0.000213 -0.006201 0.005532 -0.000050 0.000066 0.000224 8 N -0.000182 0.017696 -0.046504 -0.017231 0.012518 0.009464 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000184 0.004414 -0.035206 -0.001543 0.000275 0.001162 11 C 0.000684 0.038609 0.020612 0.005608 -0.001021 -0.009291 12 C 0.004639 0.450197 0.179610 -0.022182 -0.032028 0.021076 13 C 0.009254 -0.175952 -0.080965 -0.015117 -0.011578 0.008479 14 C -0.002164 0.027342 0.104395 0.004479 -0.104656 -0.162112 15 C 0.003617 0.008168 -0.082010 0.317141 0.552402 0.517412 16 C -0.003250 -0.009791 0.268549 0.044740 0.003202 -0.100000 17 C -0.000068 -0.007467 0.073440 -0.007170 0.019034 -0.010563 18 C -0.000559 0.004127 -0.113659 -0.017880 -0.047516 0.005727 19 C 0.000000 0.000070 0.001602 0.000058 -0.000002 -0.000010 20 C -0.000022 -0.001400 0.006730 -0.002294 -0.004092 0.002820 21 C -0.000015 -0.000795 -0.000044 0.002178 -0.002307 0.000211 22 C -0.000001 -0.000149 -0.001253 0.000667 -0.000255 0.000081 23 C 0.000001 -0.000018 0.004759 0.001082 -0.000201 -0.000141 24 C 0.000007 0.000566 0.005853 -0.000046 0.002026 -0.001633 25 C 0.000028 0.000764 -0.015159 0.006799 0.001538 -0.002301 26 C -0.004922 -0.006639 -0.084116 0.044259 0.023257 0.010242 27 C 0.011148 -0.020247 0.014107 0.011994 -0.002708 0.031144 28 C -0.003708 -0.003919 0.005400 -0.009535 -0.009696 -0.003733 29 C -0.114360 0.007651 -0.001239 -0.001711 0.002896 0.011572 30 C 0.381442 0.039720 -0.017093 0.001986 0.004825 0.015258 31 C -0.013047 0.024342 -0.039616 -0.003864 0.017938 0.054656 32 H -0.000043 0.002306 -0.005907 -0.000140 0.000014 0.000043 33 H -0.000218 -0.023803 0.020246 0.000242 -0.000287 -0.000521 34 H 0.000146 -0.009296 0.037986 0.013890 -0.000271 -0.006539 35 H -0.006452 -0.026881 0.027904 0.007869 -0.033372 -0.016948 36 H -0.000003 -0.000893 -0.000892 -0.000664 0.001308 -0.000451 37 H 0.000000 0.000229 0.000241 0.000376 -0.000374 0.000020 38 H 0.000000 -0.000008 -0.000132 -0.000040 0.000031 -0.000000 39 H -0.000000 -0.000004 0.000006 0.000288 -0.000046 -0.000025 40 H 0.000003 0.001025 -0.005582 -0.008176 0.002264 0.001204 41 H 0.001378 0.001223 -0.007524 -0.003025 -0.000043 -0.000044 42 H -0.000346 -0.000048 -0.000273 -0.000141 0.000086 -0.000687 43 H 0.702894 -0.003100 0.000815 0.000339 0.000224 -0.001907 44 H -0.003100 0.768334 -0.127272 -0.003884 0.001637 0.004051 45 H 0.000815 -0.127272 0.890664 0.009987 -0.005017 -0.007959 46 H 0.000339 -0.003884 0.009987 0.680918 -0.028250 -0.051217 47 H 0.000224 0.001637 -0.005017 -0.028250 0.624352 -0.007315 48 H -0.001907 0.004051 -0.007959 -0.051217 -0.007315 0.651517 Mulliken charges: 1 1 S -0.802470 2 F -0.303846 3 F -0.304096 4 O -0.524793 5 N 0.472963 6 N -0.352160 7 N -0.446844 8 N -0.012744 9 N -0.318352 10 C 0.362474 11 C 0.218222 12 C -0.526939 13 C 0.012098 14 C -0.068918 15 C -0.458062 16 C 1.221902 17 C 0.715694 18 C -0.334978 19 C -0.828703 20 C 0.856120 21 C -0.217576 22 C -0.349321 23 C 1.231425 24 C -0.527693 25 C 0.022459 26 C 0.555088 27 C -0.312131 28 C -0.073038 29 C 0.181324 30 C -0.379176 31 C 0.198584 32 H -0.019295 33 H 0.006430 34 H 0.554469 35 H 0.082800 36 H 0.002661 37 H 0.002280 38 H 0.042075 39 H 0.056230 40 H -0.049834 41 H 0.000994 42 H 0.065975 43 H 0.065328 44 H 0.011835 45 H 0.151529 46 H 0.060076 47 H 0.031718 48 H 0.028219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.802470 2 F -0.303846 3 F -0.304096 4 O 0.029676 5 N 0.472963 6 N -0.352160 7 N -0.446844 8 N -0.012744 9 N -0.318352 10 C 0.343178 11 C 0.224652 12 C -0.363575 13 C 0.012098 14 C 0.013882 15 C -0.338049 16 C 1.221902 17 C 0.718354 18 C -0.334978 19 C -0.828703 20 C 0.856120 21 C -0.215297 22 C -0.307246 23 C 1.231425 24 C -0.471463 25 C -0.027375 26 C 0.555088 27 C -0.311137 28 C -0.073038 29 C 0.247299 30 C -0.313848 31 C 0.198584 Electronic spatial extent (au): = 99916.8947 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2650 Y= 0.7468 Z= -3.1096 Tot= 11.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.7114 YY= -196.9745 ZZ= -234.8489 XY= -91.7920 XZ= -85.1902 YZ= -5.9060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8002 YY= 14.5371 ZZ= -23.3373 XY= -91.7920 XZ= -85.1902 YZ= -5.9060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -304.5375 YYY= -5145.6121 ZZZ= -3937.5540 XYY= -956.3417 XXY= -1691.1050 XXZ= -1216.6045 XZZ= -962.4151 YZZ= -1566.9069 YYZ= -1206.5398 XYZ= -527.9503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4148.8048 YYYY= -94538.0124 ZZZZ= -59415.5701 XXXY= -2227.2827 XXXZ= -2838.0287 YYYX= -11266.2596 YYYZ= -27371.4056 ZZZX= -12082.2352 ZZZY= -24111.1376 XXYY= -16267.6579 XXZZ= -10931.6316 YYZZ= -21827.0975 XXYZ= -8463.9913 YYXZ= -4712.8408 ZZXY= -5176.2330 N-N= 3.122991692301D+03 E-N=-1.045230984563D+04 KE= 1.788250394793D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\27-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0, -2.963373,7.974693,6.690764\F,0,-2.005713,10.80989,2.800683\F,0,2.3768 8,9.376339,-0.045206\O,0,1.082202,8.429158,4.468247\N,0,1.113727,11.19 7465,5.094416\N,0,2.110729,10.925705,5.960575\N,0,2.709679,12.600562,4 .564301\N,0,-0.487485,7.381431,6.489833\N,0,3.762026,4.214164,11.97620 6\C,0,3.041274,11.791812,5.602526\C,0,1.488467,12.192833,4.270736\C,0, -0.111223,10.433397,5.111895\C,0,-0.056027,9.19383,4.178893\C,0,-1.351 087,8.339122,4.375557\C,0,-1.35964,7.114142,3.454093\C,0,-1.472872,7.8 92056,5.805475\C,0,-2.183146,7.278343,8.048182\C,0,-0.863339,7.033941, 7.76863\C,0,2.979138,4.695369,11.26464\C,0,0.124099,6.441115,8.680367\ C,0,-0.114196,6.36608,10.060063\C,0,0.815948,5.792521,10.910347\C,0,2. 01521,5.28609,10.390444\C,0,2.268742,5.363333,9.014991\C,0,1.329049,5. 936224,8.17305\C,0,0.063083,9.648904,2.729764\C,0,1.17977,9.297353,1.9 71189\C,0,1.290966,9.730388,0.659122\C,0,0.322971,10.5139,0.051131\C,0 ,-0.795761,10.871923,0.795766\C,0,-0.904815,10.438426,2.106542\H,0,3.9 92244,11.844987,6.115378\H,0,0.847755,12.585377,3.493319\H,0,0.913497, 7.994717,5.326203\H,0,-2.2119,8.970717,4.138449\H,0,-2.733202,7.070677 ,8.954776\H,0,-1.027609,6.774962,10.479588\H,0,0.624854,5.741225,11.97 6799\H,0,3.197457,4.972071,8.613625\H,0,1.520229,5.990353,7.107179\H,0 ,1.956271,8.687224,2.415417\H,0,0.444781,10.833868,-0.977528\H,0,-1.58 5663,11.482752,0.372734\H,0,-0.939443,11.086313,4.830998\H,0,-0.257528 ,10.108593,6.143625\H,0,-0.475118,6.499511,3.636291\H,0,-2.250846,6.50 7581,3.634413\H,0,-1.360421,7.421573,2.405475\\Version=ES64L-G16RevA.0 3\HF=-1794.140795\RMSD=2.853e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 1 days 5 hours 15 minutes 53.7 seconds. Elapsed time: 0 days 7 hours 19 minutes 38.6 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 27 19:03:21 2024.