Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-52974.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= 52976. 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 14-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= water) ---------------------------------------------------------------------- 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=1,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 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 -2.97818 7.92651 6.67401 F -1.98833 10.8196 2.82162 F 2.36871 9.37473 -0.05391 O 1.08437 8.41813 4.47101 N 1.12567 11.19811 5.08891 N 2.14434 10.91899 5.93372 N 2.70045 12.62518 4.56592 N -0.49253 7.38147 6.49004 N 3.76962 4.25451 11.98957 C 3.06041 11.79801 5.58151 C 1.47837 12.21464 4.28437 C -0.10173 10.42799 5.11629 C -0.055 9.19134 4.18019 C -1.35135 8.33959 4.37419 C -1.36953 7.11838 3.44413 C -1.47863 7.87974 5.8036 C -2.19394 7.22851 8.03433 C -0.87466 7.01252 7.76553 C 2.9855 4.72221 11.27821 C 0.12091 6.42945 8.68218 C -0.11445 6.3711 10.06014 C 0.81829 5.80977 10.91404 C 2.01387 5.30147 10.39697 C 2.26428 5.36131 9.02344 C 1.32226 5.92182 8.17775 C 0.07038 9.64915 2.73046 C 1.17955 9.29425 1.9669 C 1.28431 9.73345 0.65902 C 0.32186 10.52408 0.05819 C -0.78995 10.88535 0.80846 C -0.89205 10.44569 2.11485 H 4.01953 11.84954 6.07765 H 0.82207 12.62033 3.52813 H 0.91136 7.97217 5.32332 H -2.20765 8.97537 4.14105 H -2.74422 7.00268 8.93493 H -1.02747 6.78191 10.47534 H 0.629 5.77066 11.9803 H 3.19142 4.96696 8.62414 H 1.51089 5.96279 7.11227 H 1.95428 8.67652 2.39972 H 0.44238 10.84639 -0.9688 H -1.57816 11.50245 0.39435 H -0.92992 11.08087 4.84212 H -0.23944 10.10477 6.14735 H -0.48773 6.49915 3.61702 H -2.2608 6.51496 3.62752 H -1.3777 7.42843 2.39791 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978178 7.926513 6.674008 2 9 0 -1.988326 10.819598 2.821620 3 9 0 2.368712 9.374729 -0.053911 4 8 0 1.084370 8.418132 4.471009 5 7 0 1.125675 11.198115 5.088907 6 7 0 2.144340 10.918988 5.933719 7 7 0 2.700449 12.625177 4.565918 8 7 0 -0.492533 7.381467 6.490040 9 7 0 3.769619 4.254506 11.989570 10 6 0 3.060407 11.798015 5.581506 11 6 0 1.478365 12.214643 4.284369 12 6 0 -0.101732 10.427994 5.116294 13 6 0 -0.055001 9.191341 4.180189 14 6 0 -1.351347 8.339590 4.374190 15 6 0 -1.369529 7.118377 3.444133 16 6 0 -1.478627 7.879737 5.803604 17 6 0 -2.193943 7.228506 8.034328 18 6 0 -0.874659 7.012516 7.765527 19 6 0 2.985496 4.722214 11.278211 20 6 0 0.120906 6.429455 8.682178 21 6 0 -0.114452 6.371101 10.060139 22 6 0 0.818289 5.809773 10.914038 23 6 0 2.013873 5.301475 10.396969 24 6 0 2.264275 5.361309 9.023437 25 6 0 1.322264 5.921815 8.177754 26 6 0 0.070379 9.649148 2.730456 27 6 0 1.179551 9.294255 1.966900 28 6 0 1.284310 9.733448 0.659021 29 6 0 0.321857 10.524077 0.058194 30 6 0 -0.789948 10.885348 0.808459 31 6 0 -0.892049 10.445685 2.114854 32 1 0 4.019526 11.849537 6.077646 33 1 0 0.822065 12.620331 3.528133 34 1 0 0.911362 7.972170 5.323318 35 1 0 -2.207652 8.975365 4.141046 36 1 0 -2.744215 7.002682 8.934933 37 1 0 -1.027472 6.781914 10.475339 38 1 0 0.629000 5.770660 11.980296 39 1 0 3.191423 4.966964 8.624142 40 1 0 1.510888 5.962789 7.112273 41 1 0 1.954276 8.676523 2.399724 42 1 0 0.442383 10.846390 -0.968796 43 1 0 -1.578164 11.502448 0.394354 44 1 0 -0.929923 11.080874 4.842119 45 1 0 -0.239443 10.104772 6.147351 46 1 0 -0.487725 6.499149 3.617018 47 1 0 -2.260799 6.514960 3.627524 48 1 0 -1.377702 7.428433 2.397914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918398 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647493 4.234263 4.799949 0.000000 5 N 5.482475 3.870513 5.596289 2.848124 0.000000 6 N 5.978555 5.174357 6.187632 3.085018 1.352515 7 N 7.666048 5.318581 5.658470 4.507765 2.188592 8 N 2.551343 5.245517 7.415060 2.763654 4.375908 9 N 9.341927 12.661188 13.161484 9.004171 10.140182 10 C 7.255797 5.836435 6.173223 4.069587 2.084639 11 C 6.630174 4.012946 5.261036 3.821461 1.343503 12 C 4.117988 2.996351 5.826103 2.421317 1.449263 13 C 4.045230 2.869613 4.882174 1.407336 2.499381 14 C 2.847170 2.994437 5.875239 2.438906 3.849367 15 C 3.697692 3.803876 5.594808 2.960652 5.057231 16 C 1.734487 4.218389 7.165717 2.938474 4.278412 17 C 1.718345 6.333289 9.531196 4.985959 5.954256 18 C 2.539999 6.338481 8.788806 4.082573 5.355826 19 C 8.187284 11.551231 12.265533 7.975719 9.148973 20 C 3.984752 7.620260 9.489285 4.755738 6.054856 21 C 4.699587 8.700384 10.838906 6.071728 7.039256 22 C 6.072199 9.922835 11.636521 6.956073 7.941087 23 C 6.758094 10.190839 11.222219 6.759773 7.983407 24 C 6.291534 9.291936 9.925558 5.609006 7.130585 25 C 4.977335 7.977246 8.987657 4.475282 6.117104 26 C 5.273782 2.369922 3.620820 2.360742 3.012514 27 C 6.427620 3.618378 2.346115 2.654659 3.657118 28 C 7.590381 4.070221 1.346432 4.037485 4.668437 29 C 7.836234 3.613973 2.350145 4.948673 5.138922 30 C 6.924429 2.343768 3.605937 4.797343 4.699965 31 C 5.611065 1.356891 4.059932 3.683568 3.671832 32 H 8.044478 6.910627 6.815119 4.792803 3.126712 33 H 6.809574 3.411759 5.075144 4.314661 2.133282 34 H 4.117641 4.772267 5.745053 0.977366 3.241543 35 H 2.847753 2.278198 6.220954 3.355114 4.117053 36 H 2.453566 7.246572 10.609804 6.048816 6.882559 37 H 4.423288 8.706638 11.363180 6.571839 7.290578 38 H 6.768761 10.780701 12.682194 7.975328 8.786080 39 H 7.115190 9.734084 9.768001 5.796443 7.456034 40 H 4.919350 7.364971 7.983194 3.631377 5.625925 41 H 6.569712 4.507203 2.584487 2.261354 3.778454 42 H 8.867828 4.502923 2.591051 5.991666 6.106256 43 H 7.360802 2.554631 4.506213 5.763784 5.426066 44 H 4.183439 2.295844 6.145163 3.359359 2.073676 45 H 3.538764 3.824925 6.766911 2.721646 2.044321 46 H 4.193437 4.642278 5.468447 2.623600 5.181679 47 H 3.433392 4.387896 6.569902 3.940011 5.961190 48 H 4.592884 3.471655 4.882124 3.367347 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447094 6.433807 0.000000 9 N 9.150420 11.239300 7.628149 0.000000 10 C 1.317544 1.358376 5.740620 9.923245 0.000000 11 C 2.200591 1.319582 5.666482 11.312990 2.087822 12 C 2.440102 3.603158 3.364704 10.017047 3.477428 13 C 3.301020 4.419561 2.966899 9.999324 4.297000 14 C 4.615761 5.900853 2.476365 10.045209 5.734273 15 C 5.743689 6.938874 3.180548 10.374830 6.789087 16 C 4.730736 6.443271 1.300711 8.885525 6.000422 17 C 6.070660 8.069015 2.302828 7.749367 7.382746 18 C 5.265966 7.383824 1.381670 6.857002 6.569299 19 C 8.226247 10.372702 6.488058 1.157424 9.084328 20 C 5.639523 7.873031 2.467408 5.383526 6.861215 21 C 6.543146 8.787696 3.729530 4.825835 7.719409 22 C 7.257139 9.502152 4.874447 3.505135 8.325985 23 C 7.175937 9.386648 5.086505 2.591364 8.154076 24 C 6.359916 8.533669 4.254307 3.505570 7.342472 25 C 5.539245 7.738205 2.876187 4.826946 6.655176 26 C 4.021778 4.375264 4.426479 11.336566 4.656864 27 C 4.393885 4.490330 5.187814 11.513533 4.782448 28 C 5.474267 5.062745 6.533741 12.828753 5.625639 29 C 6.164349 5.512885 7.204712 13.912308 6.295201 30 C 5.905884 5.415568 6.681766 13.775883 6.200014 31 C 4.901776 4.864560 5.356426 12.552763 5.428479 32 H 2.098323 2.151024 6.363363 9.627969 1.081073 33 H 3.229524 2.146007 6.160094 12.258508 3.146859 34 H 3.252162 5.042317 1.918617 8.150434 4.395696 35 H 5.092267 6.131158 3.316612 10.936801 6.147741 36 H 6.945697 8.963543 3.345303 7.701514 8.242228 37 H 6.913905 9.108368 4.065493 5.629633 8.113053 38 H 8.084716 10.307682 5.830561 3.487448 9.120595 39 H 6.615236 8.680925 4.894461 3.488268 7.479175 40 H 5.133630 7.230933 2.532492 5.639869 6.228493 41 H 4.189737 4.565199 4.939102 10.715169 4.592491 42 H 7.109616 6.236666 8.277318 14.914513 7.118012 43 H 6.699405 6.080213 7.437639 14.682659 6.964930 44 H 3.266327 3.954840 4.073397 10.943996 4.121131 45 H 2.528044 4.182862 2.756425 9.188564 3.751835 46 H 5.641795 6.970874 3.005456 9.657278 6.672813 47 H 6.642232 7.926495 3.474420 10.554592 7.748803 48 H 6.090211 6.952532 4.187031 11.338809 6.994663 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391522 1.551705 0.000000 14 C 4.799101 2.544344 1.563211 0.000000 15 C 5.898171 3.918800 2.562605 1.535154 0.000000 16 C 5.462901 2.976886 2.526359 1.506947 2.481668 17 C 7.239448 4.809261 4.825161 3.916770 4.664941 18 C 6.687100 4.391052 4.274783 3.672809 4.350925 19 C 10.359622 8.947409 8.921863 8.919592 9.277964 20 C 7.392687 5.362221 5.284587 4.937095 5.489365 21 C 8.369204 6.395322 6.521587 6.142872 6.775336 22 C 9.241784 7.469153 7.585668 7.340089 7.892938 23 C 9.243513 7.657840 7.619688 7.538482 7.942951 24 C 8.369266 6.821661 6.595850 6.599877 6.886251 25 C 7.401520 5.630804 5.344828 5.240318 5.575363 26 C 3.313432 2.515640 1.525462 2.537343 2.997911 27 C 3.740136 3.584094 2.536407 3.621032 3.662577 28 C 4.397401 4.719194 3.806082 4.763613 4.651699 29 C 4.696390 5.076715 4.348454 5.118537 5.091578 30 C 4.358236 4.386372 3.844265 4.417068 4.633871 31 C 3.668088 3.103797 2.557271 3.122690 3.614685 32 H 3.131556 4.464275 5.221888 6.638356 7.639449 33 H 1.080373 2.860419 3.598943 4.874862 5.922975 34 H 4.404485 2.664637 1.930539 2.481067 3.076160 35 H 4.909194 2.737908 2.163812 1.091707 2.153263 36 H 8.162259 5.770397 5.884700 4.952553 5.661451 37 H 8.609406 6.547538 6.810283 6.305178 7.047558 38 H 10.073412 8.327019 8.544623 8.268859 8.869980 39 H 8.619574 7.278236 6.937820 7.076260 7.229340 40 H 6.861762 5.150003 4.633862 4.619380 4.804939 41 H 4.036914 3.830740 2.733548 3.865124 3.816581 42 H 5.526402 6.123678 5.431264 6.168388 6.054341 43 H 4.998180 5.062709 4.689753 5.088636 5.344601 44 H 2.719626 1.089644 2.184943 2.812684 4.224808 45 H 3.297442 1.089273 2.176718 2.737937 4.183663 46 H 6.080932 4.222871 2.784297 2.169418 1.091289 47 H 6.848298 4.710609 3.511979 2.171149 1.091836 48 H 5.884185 4.244415 2.834411 2.176366 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228450 1.363604 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533124 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716478 1.399134 22 C 5.973032 4.402167 3.771709 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792162 24 C 5.542483 4.933606 3.763207 2.452062 2.418972 25 C 4.161134 3.753895 2.487173 3.717286 1.398357 26 C 3.869686 6.254416 5.761672 10.287697 6.766976 27 C 4.877199 7.243029 6.561264 10.529269 7.377179 28 C 6.126728 8.530424 7.909933 11.864809 8.754480 29 C 6.576018 8.989369 8.553695 12.909120 9.548791 30 C 5.870217 8.219299 7.962839 12.722182 9.092859 31 C 4.531560 6.861876 6.611888 11.478701 7.764401 32 H 6.787054 7.986847 7.085108 8.883346 7.166597 33 H 5.739702 7.646821 7.230627 11.274945 8.085960 34 H 2.439522 4.188739 3.174144 7.094011 3.779779 35 H 2.120372 4.267241 4.332033 9.797816 5.703132 36 H 3.489435 1.079298 2.205186 6.597050 2.932813 37 H 4.820152 2.742013 2.723896 4.581580 2.158339 38 H 6.858704 5.066062 4.644080 2.673057 3.401434 39 H 6.184581 5.870658 4.631903 2.673273 3.401518 40 H 3.784773 4.022188 2.686913 4.590047 2.148122 41 H 4.899601 7.145155 6.289963 9.773817 6.919522 42 H 7.639156 10.054628 9.629205 13.927029 10.618567 43 H 6.511062 8.775817 8.659596 13.610911 9.864589 44 H 3.387153 5.160299 5.010080 9.858313 6.122581 45 H 2.569926 3.956470 3.547399 8.105423 4.479191 46 H 2.769308 4.791218 4.198022 8.597362 5.102072 47 H 2.685095 4.464699 4.392268 9.448310 5.588323 48 H 3.436944 5.698718 5.407153 10.257719 6.537259 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384461 0.000000 26 C 8.031439 9.070346 9.025234 7.924667 6.718131 27 C 8.701712 9.608507 9.365065 8.151037 7.068835 28 C 10.081812 10.989894 10.723912 9.488909 8.429788 29 C 10.838657 11.845694 11.705928 10.526288 9.386633 30 C 10.316409 11.422373 11.444674 10.359978 9.132612 31 C 8.962948 10.091708 10.173530 9.140119 7.882090 32 H 7.934941 8.373611 8.096685 7.338644 6.842775 33 H 9.088291 10.046657 10.107768 9.218012 8.169412 34 H 5.104233 5.995062 5.838671 4.726293 3.538446 35 H 6.797010 8.065402 8.393766 7.543028 6.170858 36 H 2.929272 4.246331 5.260329 5.271329 4.275260 37 H 1.083865 2.131748 3.383433 3.868040 3.397047 38 H 2.144820 1.083636 2.155210 3.403632 3.868176 39 H 3.868139 3.403780 2.154399 1.083766 2.145870 40 H 3.390924 3.867367 3.388150 2.140542 1.082824 41 H 8.262963 9.055510 8.680462 7.413523 6.432222 42 H 11.915355 12.911644 12.743480 11.543402 10.425210 43 H 11.040859 12.198905 12.304759 11.266721 10.006861 44 H 7.076347 8.228545 8.539540 7.771727 6.543294 45 H 5.409790 6.502855 6.797672 6.086125 4.904956 46 H 6.455195 7.444959 7.325309 6.172321 4.940616 47 H 6.782775 7.941748 8.097577 7.136041 5.821920 48 H 7.837311 8.942416 8.944921 7.838020 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427192 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392733 2.374702 2.713535 2.389469 1.382171 32 H 5.625047 5.611876 6.428121 7.187726 7.198960 33 H 3.166899 3.691616 4.096287 4.084723 3.606297 34 H 3.200381 3.617371 4.999686 5.880585 5.636046 35 H 2.762820 4.037542 4.989287 5.046445 4.094393 36 H 7.308985 8.318698 9.600876 10.029831 9.215955 37 H 8.331238 9.142010 10.507901 11.150847 10.504435 38 H 10.045609 10.629531 12.012676 12.838451 12.368645 39 H 8.148576 8.190967 9.476265 10.606195 10.581280 40 H 5.904628 6.138674 7.477544 8.484054 8.322470 41 H 2.145798 1.081262 2.143826 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407314 3.867041 3.375377 2.163399 1.083319 44 H 2.740358 3.988580 4.921046 4.976235 4.040821 45 H 3.461034 4.488502 5.708018 6.129332 5.423663 46 H 3.319633 3.649016 4.727636 5.433295 5.217095 47 H 4.007774 4.724210 5.633691 5.956782 5.404704 48 H 2.671909 3.194778 3.927232 4.236249 3.849946 31 32 33 34 35 31 C 0.000000 32 H 6.465144 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026298 4.983579 0.000000 35 H 2.828092 7.126642 4.779187 3.483162 0.000000 36 H 7.861187 8.797970 8.573787 5.229428 5.211596 37 H 9.129034 8.395993 9.261294 5.631972 6.806418 38 H 11.022540 9.126318 10.880916 7.017245 8.931437 39 H 9.437264 7.385134 9.495114 5.012522 8.081797 40 H 7.130544 6.482092 7.592325 2.756339 5.633058 41 H 3.363428 5.278294 4.255447 3.182952 4.521411 42 H 3.383810 7.965840 4.849061 6.933382 6.052595 43 H 2.132515 7.984636 4.102601 6.554028 4.562905 44 H 2.800513 5.158916 2.676929 3.644986 2.560715 45 H 4.099164 4.603030 3.783535 2.559565 3.028971 46 H 4.242066 7.415973 6.260377 2.653054 3.060131 47 H 4.428572 8.596702 6.840284 3.880951 2.513985 48 H 3.069168 7.887754 5.750841 3.754125 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317066 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282717 4.951772 4.298338 0.000000 40 H 4.744404 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814529 10.098899 7.350833 5.456103 42 H 11.091093 12.233097 13.909595 11.582285 9.502365 43 H 9.723634 11.145087 13.113315 11.540837 9.239075 44 H 6.055942 7.086871 9.032286 8.286681 6.107860 45 H 4.864921 5.513062 7.318604 6.656005 4.598995 46 H 5.798751 6.885336 8.468895 6.399610 4.061889 47 H 5.351650 6.963112 8.869821 7.555740 5.164687 48 H 6.691879 8.110823 9.929608 8.105655 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524124 0.000000 44 H 4.479375 5.975361 4.514483 0.000000 45 H 4.571324 7.187102 6.069814 1.770076 0.000000 46 H 3.490864 6.386963 6.050423 4.763257 4.411887 47 H 4.893537 6.869835 5.982843 4.908568 4.829302 48 H 3.558063 5.131265 4.544451 4.417575 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768116 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): 0.2298762 0.0724516 0.0654915 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4445330976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2362 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1332 708. Error on total polarization charges = 0.02308 SCF Done: E(RCAM-B3LYP) = -1795.21503911 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12290787D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2362 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1332 708. 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 2 was old state 7 New state 4 was old state 2 New state 5 was old state 8 New state 6 was old state 15 New state 7 was old state 17 New state 8 was old state 4 New state 9 was old state 19 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 10 New state 10 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 166 NMult 160 NNew 6 Iteration 10 Dimension 168 NMult 166 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8519 1.0484 -1.4806 6.7209 0.7446 2 -0.0834 -0.1563 0.6427 0.4444 0.0534 3 0.1418 -0.6229 1.1243 1.6721 0.2142 4 -0.1153 -0.0497 0.0201 0.0162 0.0021 5 0.0872 0.1280 -0.3541 0.1494 0.0211 6 0.0778 -0.0648 -0.2434 0.0695 0.0099 7 0.7283 -0.4741 0.3045 0.8480 0.1222 8 0.6793 -0.0757 -1.1644 1.8232 0.2670 9 0.0486 -0.1007 0.3789 0.1561 0.0231 10 -0.3893 -0.0361 0.3375 0.2667 0.0407 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3077 -0.1736 0.2455 0.1851 0.7426 2 0.0154 0.0282 -0.1156 0.0144 0.0532 3 -0.0260 0.1202 -0.2178 0.0626 0.2171 4 0.0235 0.0091 -0.0029 0.0006 0.0022 5 -0.0185 -0.0276 0.0748 0.0067 0.0211 6 -0.0176 0.0111 0.0509 0.0030 0.0094 7 -0.1578 0.1030 -0.0659 0.0399 0.1229 8 -0.1494 0.0179 0.2574 0.0889 0.2697 9 -0.0107 0.0224 -0.0836 0.0076 0.0228 10 0.0888 0.0086 -0.0773 0.0139 0.0406 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7872 4.9456 -3.6729 2 -1.9667 -0.1264 -0.3240 3 -4.8468 -1.1900 0.1110 4 -0.4270 -0.7014 -0.7708 5 0.8617 -0.0179 -0.4710 6 0.0833 -0.5845 0.1561 7 -2.7360 -3.0922 1.6931 8 2.6908 -3.4929 1.8367 9 -1.5483 -0.2782 0.1207 10 -0.8091 1.7271 -1.4001 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0509 -4.2206 8.2457 3.4475 5.5853 0.0118 2 -0.0974 0.8471 -3.3546 0.2765 0.1013 -1.1358 3 -0.9982 3.6114 -3.6286 0.0420 -0.4687 -2.1916 4 -0.5145 -0.1250 -1.1754 0.9029 -0.2367 0.9856 5 -0.0872 -0.8300 2.0958 -0.4300 -0.1464 0.7762 6 -0.0257 0.3315 1.8616 -0.2051 -0.2480 0.6295 7 -0.6992 2.4238 -1.7617 -1.5140 -2.9586 0.9342 8 -0.0489 0.2417 8.2660 -1.7461 -2.0987 3.4334 9 -0.0856 0.5955 -0.9473 -0.3332 -0.0346 -1.4571 10 0.1507 0.6084 -2.4638 1.0756 1.2402 -1.1218 <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 1 118.5598 76.7634 -109.4052 28.6394 89.68 2 -1.8418 42.1543 -26.5490 4.5878 89.16 3 -220.8863 309.7871 -239.6127 -50.2373 91.88 4 -8.4435 32.9395 -76.2539 -17.2526 119.72 5 -118.4609 -55.8153 4.9211 -56.4517 129.11 6 -10.2909 9.6308 0.6096 -0.0168 90.00 7 -41.8258 119.3465 -72.5830 1.6459 89.90 8 -2.6949 11.8032 17.2724 8.7936 89.67 9 19.5754 -9.4035 -9.6183 0.1845 89.93 10 45.2316 30.6755 82.2793 52.7288 79.45 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 7579.0910 -3666.5433 -3845.6731 22.2915 2 -115.9772 -13.9739 147.2447 5.7646 3 485.9681 -524.1552 -88.2497 -42.1456 4 -34.8113 -24.6771 10.9523 -16.1787 5 -53.1236 1.6210 -117.9374 -56.4800 6 -4.5795 -26.7957 26.8704 -1.5016 7 1409.1727 -1036.7661 -364.5575 2.6164 8 -1292.6709 -186.9872 1512.4153 10.9191 9 53.2274 -19.8066 -32.3549 0.3553 10 -222.7328 44.0602 334.1166 51.8146 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5698 -0.1820 -0.3635 1.1154 0.7436 2 -0.0013 -0.0044 -0.0743 0.0800 0.0533 3 -0.0037 -0.0749 -0.2449 0.3234 0.2156 4 -0.0027 -0.0005 -0.0001 0.0032 0.0021 5 -0.0016 -0.0035 -0.0265 0.0316 0.0211 6 -0.0014 -0.0007 -0.0124 0.0145 0.0096 7 -0.1149 -0.0489 -0.0201 0.1838 0.1226 8 -0.1015 -0.0014 -0.2997 0.4025 0.2683 9 -0.0005 -0.0023 -0.0317 0.0344 0.0230 10 -0.0346 -0.0003 -0.0261 0.0610 0.0406 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5218 eV 274.19 nm f=0.7446 =0.000 113 -> 114 0.68513 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04886586 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 4.9060 eV 252.72 nm f=0.0534 =0.000 109 -> 114 0.49221 113 -> 115 0.36486 113 -> 116 -0.17555 113 -> 117 0.12547 113 -> 118 -0.17000 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2279 eV 237.16 nm f=0.2142 =0.000 109 -> 114 -0.21476 110 -> 120 -0.11312 112 -> 115 -0.13561 112 -> 116 -0.31689 113 -> 115 0.43463 113 -> 117 -0.12741 113 -> 118 0.20913 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2713 eV 235.21 nm f=0.0021 =0.000 109 -> 114 -0.14126 110 -> 120 0.19442 112 -> 115 0.22068 112 -> 116 0.44470 113 -> 115 0.26735 113 -> 116 -0.12295 113 -> 118 0.15981 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7579 eV 215.33 nm f=0.0211 =0.000 103 -> 115 0.11735 107 -> 114 0.33132 107 -> 115 0.41977 107 -> 117 -0.11318 107 -> 118 0.20695 112 -> 114 0.10154 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8220 eV 212.96 nm f=0.0099 =0.000 113 -> 118 -0.25418 113 -> 119 -0.20438 113 -> 122 0.16147 113 -> 124 0.30668 113 -> 125 -0.22306 113 -> 126 -0.11353 113 -> 128 0.13274 113 -> 131 0.19534 113 -> 137 -0.11494 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8814 eV 210.81 nm f=0.1222 =0.000 104 -> 115 0.14676 108 -> 114 0.45170 109 -> 114 -0.19013 110 -> 114 0.12965 111 -> 114 0.19833 112 -> 114 -0.15038 113 -> 117 0.16832 113 -> 118 -0.17051 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9773 eV 207.42 nm f=0.2670 =0.000 108 -> 114 -0.25330 109 -> 114 -0.31068 113 -> 115 0.11283 113 -> 116 -0.14180 113 -> 117 0.36665 113 -> 118 -0.22222 113 -> 119 0.13954 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0417 eV 205.21 nm f=0.0231 =0.000 110 -> 115 0.19458 110 -> 116 0.38559 111 -> 116 0.10365 112 -> 115 -0.10442 112 -> 120 -0.37368 112 -> 121 -0.18020 112 -> 122 0.12970 112 -> 124 -0.11200 113 -> 116 0.10855 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2234 eV 199.22 nm f=0.0407 =0.000 109 -> 114 0.10174 113 -> 116 0.13641 113 -> 117 0.38840 113 -> 118 0.33700 113 -> 121 -0.19936 113 -> 128 0.10989 113 -> 131 0.16851 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97149 -24.78233 -24.77642 -19.20315 -14.48429 Alpha occ. eigenvalues -- -14.42137 -14.40895 -14.40236 -14.38991 -10.34798 Alpha occ. eigenvalues -- -10.34505 -10.34006 -10.33405 -10.32098 -10.30532 Alpha occ. eigenvalues -- -10.30458 -10.30147 -10.30116 -10.30011 -10.29058 Alpha occ. eigenvalues -- -10.28798 -10.28402 -10.28184 -10.27812 -10.27778 Alpha occ. eigenvalues -- -10.27281 -10.27095 -10.26985 -10.26809 -10.26742 Alpha occ. eigenvalues -- -10.24200 -8.05986 -6.02358 -6.01971 -6.01703 Alpha occ. eigenvalues -- -1.32792 -1.32362 -1.18036 -1.13129 -1.07629 Alpha occ. eigenvalues -- -1.01152 -1.00178 -0.97611 -0.97556 -0.94014 Alpha occ. eigenvalues -- -0.91888 -0.90279 -0.89352 -0.86999 -0.85777 Alpha occ. eigenvalues -- -0.85014 -0.83285 -0.82113 -0.76375 -0.74808 Alpha occ. eigenvalues -- -0.73231 -0.72326 -0.71476 -0.71455 -0.69371 Alpha occ. eigenvalues -- -0.68235 -0.67483 -0.64718 -0.64561 -0.63056 Alpha occ. eigenvalues -- -0.62453 -0.62125 -0.60656 -0.60066 -0.58419 Alpha occ. eigenvalues -- -0.57312 -0.56831 -0.56108 -0.55747 -0.55217 Alpha occ. eigenvalues -- -0.54252 -0.53855 -0.52936 -0.52644 -0.52320 Alpha occ. eigenvalues -- -0.51435 -0.51328 -0.51094 -0.50551 -0.50161 Alpha occ. eigenvalues -- -0.49577 -0.48611 -0.48200 -0.47852 -0.46975 Alpha occ. eigenvalues -- -0.46095 -0.45865 -0.45337 -0.44716 -0.44388 Alpha occ. eigenvalues -- -0.43908 -0.43634 -0.43159 -0.42511 -0.41707 Alpha occ. eigenvalues -- -0.41454 -0.41308 -0.37714 -0.36620 -0.36543 Alpha occ. eigenvalues -- -0.36246 -0.35826 -0.35350 -0.33716 -0.33353 Alpha occ. eigenvalues -- -0.33234 -0.31231 -0.29331 Alpha virt. eigenvalues -- -0.03655 -0.00289 0.00496 0.01138 0.01483 Alpha virt. eigenvalues -- 0.01897 0.02304 0.02314 0.02767 0.02928 Alpha virt. eigenvalues -- 0.02994 0.03681 0.03883 0.04527 0.04592 Alpha virt. eigenvalues -- 0.04724 0.04881 0.05183 0.05754 0.05983 Alpha virt. eigenvalues -- 0.06260 0.06432 0.06546 0.06858 0.07308 Alpha virt. eigenvalues -- 0.07496 0.07581 0.07821 0.08181 0.08723 Alpha virt. eigenvalues -- 0.08902 0.09140 0.09549 0.09928 0.10172 Alpha virt. eigenvalues -- 0.10330 0.10746 0.10879 0.11280 0.11684 Alpha virt. eigenvalues -- 0.11974 0.12200 0.12481 0.12585 0.12839 Alpha virt. eigenvalues -- 0.12959 0.13231 0.13326 0.13673 0.13993 Alpha virt. eigenvalues -- 0.14280 0.14458 0.14498 0.14586 0.14698 Alpha virt. eigenvalues -- 0.14906 0.15087 0.15229 0.15584 0.15662 Alpha virt. eigenvalues -- 0.15846 0.16090 0.16270 0.16708 0.16772 Alpha virt. eigenvalues -- 0.16988 0.17146 0.17277 0.17306 0.17688 Alpha virt. eigenvalues -- 0.18047 0.18288 0.18555 0.18660 0.18764 Alpha virt. eigenvalues -- 0.18973 0.19200 0.19548 0.19799 0.20096 Alpha virt. eigenvalues -- 0.20296 0.20447 0.20658 0.20978 0.20998 Alpha virt. eigenvalues -- 0.21204 0.21653 0.21753 0.22056 0.22302 Alpha virt. eigenvalues -- 0.22694 0.22786 0.23078 0.23344 0.23490 Alpha virt. eigenvalues -- 0.23616 0.23886 0.24155 0.24416 0.24729 Alpha virt. eigenvalues -- 0.24879 0.25031 0.25393 0.25823 0.26008 Alpha virt. eigenvalues -- 0.26180 0.26316 0.26425 0.26784 0.27012 Alpha virt. eigenvalues -- 0.27490 0.27583 0.27716 0.27836 0.28262 Alpha virt. eigenvalues -- 0.28347 0.28569 0.28857 0.29223 0.29368 Alpha virt. eigenvalues -- 0.29519 0.29608 0.29975 0.30107 0.30326 Alpha virt. eigenvalues -- 0.30458 0.30714 0.30780 0.30978 0.31225 Alpha virt. eigenvalues -- 0.31392 0.31815 0.31834 0.32060 0.32393 Alpha virt. eigenvalues -- 0.32602 0.32726 0.32982 0.33209 0.33509 Alpha virt. eigenvalues -- 0.33707 0.33902 0.34256 0.34594 0.34820 Alpha virt. eigenvalues -- 0.34952 0.35399 0.35814 0.35991 0.36069 Alpha virt. eigenvalues -- 0.36768 0.36986 0.37001 0.37178 0.37601 Alpha virt. eigenvalues -- 0.37677 0.37895 0.38218 0.38754 0.38924 Alpha virt. eigenvalues -- 0.39453 0.39561 0.39767 0.40227 0.40514 Alpha virt. eigenvalues -- 0.40738 0.41627 0.41715 0.42057 0.42232 Alpha virt. eigenvalues -- 0.42807 0.42981 0.43140 0.43899 0.44270 Alpha virt. eigenvalues -- 0.44420 0.44889 0.45147 0.45198 0.45497 Alpha virt. eigenvalues -- 0.45814 0.45954 0.46047 0.46799 0.47065 Alpha virt. eigenvalues -- 0.47247 0.47509 0.48444 0.48776 0.48955 Alpha virt. eigenvalues -- 0.49232 0.49563 0.49791 0.50266 0.50542 Alpha virt. eigenvalues -- 0.50726 0.51291 0.51348 0.51587 0.51919 Alpha virt. eigenvalues -- 0.52226 0.52361 0.52985 0.53244 0.53805 Alpha virt. eigenvalues -- 0.53861 0.54088 0.54387 0.54861 0.55438 Alpha virt. eigenvalues -- 0.55579 0.55917 0.56143 0.56503 0.56849 Alpha virt. eigenvalues -- 0.57578 0.58114 0.58397 0.58675 0.59024 Alpha virt. eigenvalues -- 0.59747 0.59812 0.60322 0.60681 0.60785 Alpha virt. eigenvalues -- 0.61103 0.61501 0.62421 0.62504 0.62684 Alpha virt. eigenvalues -- 0.63112 0.63794 0.64070 0.64214 0.64307 Alpha virt. eigenvalues -- 0.64686 0.65238 0.65280 0.65776 0.66247 Alpha virt. eigenvalues -- 0.66680 0.66767 0.67278 0.67767 0.67978 Alpha virt. eigenvalues -- 0.68297 0.68494 0.68869 0.69373 0.69545 Alpha virt. eigenvalues -- 0.69883 0.70414 0.70441 0.71068 0.71225 Alpha virt. eigenvalues -- 0.71706 0.72088 0.72171 0.72270 0.72650 Alpha virt. eigenvalues -- 0.73100 0.73256 0.73825 0.74156 0.74349 Alpha virt. eigenvalues -- 0.74729 0.75269 0.75475 0.75816 0.76539 Alpha virt. eigenvalues -- 0.76668 0.77335 0.77632 0.77929 0.78276 Alpha virt. eigenvalues -- 0.78499 0.78735 0.78867 0.79112 0.79534 Alpha virt. eigenvalues -- 0.79836 0.80082 0.80506 0.80749 0.80940 Alpha virt. eigenvalues -- 0.81201 0.81544 0.82234 0.82355 0.82571 Alpha virt. eigenvalues -- 0.82715 0.83257 0.83579 0.83978 0.84169 Alpha virt. eigenvalues -- 0.84268 0.84886 0.85364 0.85569 0.86276 Alpha virt. eigenvalues -- 0.86490 0.86815 0.87041 0.87114 0.87689 Alpha virt. eigenvalues -- 0.87972 0.88127 0.88577 0.88908 0.88979 Alpha virt. eigenvalues -- 0.89782 0.90026 0.90392 0.90734 0.91455 Alpha virt. eigenvalues -- 0.91794 0.92068 0.92239 0.92605 0.92907 Alpha virt. eigenvalues -- 0.93534 0.93714 0.93917 0.94148 0.94470 Alpha virt. eigenvalues -- 0.94586 0.94845 0.95024 0.95524 0.95990 Alpha virt. eigenvalues -- 0.96356 0.96600 0.97355 0.97649 0.97897 Alpha virt. eigenvalues -- 0.98176 0.98512 0.98632 0.99333 0.99484 Alpha virt. eigenvalues -- 1.00014 1.00149 1.00506 1.00935 1.01082 Alpha virt. eigenvalues -- 1.01779 1.02129 1.02765 1.02824 1.03099 Alpha virt. eigenvalues -- 1.03657 1.04056 1.04371 1.04795 1.05017 Alpha virt. eigenvalues -- 1.05316 1.05572 1.06018 1.06589 1.07224 Alpha virt. eigenvalues -- 1.07650 1.07776 1.08054 1.08648 1.08991 Alpha virt. eigenvalues -- 1.09394 1.10103 1.10573 1.10799 1.11191 Alpha virt. eigenvalues -- 1.11443 1.12493 1.12656 1.13222 1.13615 Alpha virt. eigenvalues -- 1.14204 1.14808 1.15325 1.15468 1.16200 Alpha virt. eigenvalues -- 1.16225 1.16735 1.17020 1.17322 1.17729 Alpha virt. eigenvalues -- 1.18462 1.19629 1.20737 1.20996 1.21726 Alpha virt. eigenvalues -- 1.22154 1.22437 1.22740 1.23398 1.23759 Alpha virt. eigenvalues -- 1.24182 1.24664 1.25391 1.25485 1.26015 Alpha virt. eigenvalues -- 1.26339 1.26820 1.27710 1.28102 1.28728 Alpha virt. eigenvalues -- 1.29330 1.29910 1.30358 1.30923 1.31253 Alpha virt. eigenvalues -- 1.32008 1.32443 1.32909 1.33442 1.33960 Alpha virt. eigenvalues -- 1.35074 1.35328 1.35701 1.36472 1.36885 Alpha virt. eigenvalues -- 1.37657 1.38276 1.38861 1.39684 1.39827 Alpha virt. eigenvalues -- 1.40510 1.40975 1.41441 1.42159 1.42647 Alpha virt. eigenvalues -- 1.42918 1.44335 1.44681 1.45143 1.45751 Alpha virt. eigenvalues -- 1.46255 1.47145 1.47436 1.47967 1.48197 Alpha virt. eigenvalues -- 1.48641 1.49531 1.49729 1.49888 1.50088 Alpha virt. eigenvalues -- 1.51087 1.51518 1.51660 1.52404 1.53318 Alpha virt. eigenvalues -- 1.53841 1.54238 1.55042 1.55299 1.56239 Alpha virt. eigenvalues -- 1.56386 1.57536 1.57743 1.58059 1.58892 Alpha virt. eigenvalues -- 1.59170 1.59469 1.60505 1.61894 1.62643 Alpha virt. eigenvalues -- 1.63188 1.63356 1.63858 1.64331 1.65421 Alpha virt. eigenvalues -- 1.66441 1.66868 1.67419 1.68211 1.69727 Alpha virt. eigenvalues -- 1.70512 1.71476 1.72979 1.73431 1.73802 Alpha virt. eigenvalues -- 1.74414 1.75004 1.75646 1.77095 1.77629 Alpha virt. eigenvalues -- 1.77984 1.78876 1.79284 1.79976 1.80430 Alpha virt. eigenvalues -- 1.82266 1.83204 1.83702 1.84006 1.85622 Alpha virt. eigenvalues -- 1.85857 1.86223 1.86400 1.87847 1.88532 Alpha virt. eigenvalues -- 1.90080 1.90737 1.91490 1.92720 1.93552 Alpha virt. eigenvalues -- 1.93577 1.94399 1.95072 1.95590 1.96759 Alpha virt. eigenvalues -- 1.96868 1.97546 1.99500 2.00809 2.01972 Alpha virt. eigenvalues -- 2.02878 2.03413 2.04472 2.05691 2.06103 Alpha virt. eigenvalues -- 2.06402 2.07636 2.08321 2.08907 2.10045 Alpha virt. eigenvalues -- 2.10603 2.11133 2.12275 2.12759 2.13221 Alpha virt. eigenvalues -- 2.14523 2.15133 2.16219 2.16598 2.17168 Alpha virt. eigenvalues -- 2.17857 2.19070 2.20825 2.21600 2.22417 Alpha virt. eigenvalues -- 2.23011 2.24394 2.24707 2.25652 2.26386 Alpha virt. eigenvalues -- 2.28144 2.29846 2.31278 2.32204 2.33519 Alpha virt. eigenvalues -- 2.34278 2.35622 2.36743 2.36937 2.37796 Alpha virt. eigenvalues -- 2.39306 2.40675 2.41847 2.42918 2.43472 Alpha virt. eigenvalues -- 2.44767 2.45447 2.46655 2.47822 2.48131 Alpha virt. eigenvalues -- 2.49199 2.51485 2.51881 2.52564 2.54034 Alpha virt. eigenvalues -- 2.54603 2.55696 2.56633 2.57682 2.59309 Alpha virt. eigenvalues -- 2.59882 2.60768 2.61097 2.62182 2.62382 Alpha virt. eigenvalues -- 2.63869 2.65256 2.67187 2.67828 2.68788 Alpha virt. eigenvalues -- 2.70282 2.71574 2.72580 2.73276 2.74305 Alpha virt. eigenvalues -- 2.75264 2.76985 2.78076 2.80873 2.82367 Alpha virt. eigenvalues -- 2.83424 2.84410 2.86310 2.88791 2.89026 Alpha virt. eigenvalues -- 2.90239 2.91814 2.94723 2.94902 2.95108 Alpha virt. eigenvalues -- 2.95398 2.95734 2.96784 2.97685 2.98278 Alpha virt. eigenvalues -- 2.99513 2.99878 3.00253 3.01364 3.01845 Alpha virt. eigenvalues -- 3.02717 3.02816 3.03478 3.04274 3.04582 Alpha virt. eigenvalues -- 3.07357 3.07599 3.09546 3.09733 3.10976 Alpha virt. eigenvalues -- 3.13529 3.14046 3.15465 3.16074 3.17175 Alpha virt. eigenvalues -- 3.17562 3.18686 3.19906 3.20208 3.20834 Alpha virt. eigenvalues -- 3.21731 3.22399 3.23621 3.24611 3.24939 Alpha virt. eigenvalues -- 3.25271 3.26290 3.27772 3.29332 3.30026 Alpha virt. eigenvalues -- 3.30932 3.32064 3.33391 3.33845 3.34779 Alpha virt. eigenvalues -- 3.35735 3.36099 3.36423 3.37722 3.37993 Alpha virt. eigenvalues -- 3.39368 3.39497 3.40314 3.41537 3.42210 Alpha virt. eigenvalues -- 3.42596 3.43103 3.43510 3.44660 3.46094 Alpha virt. eigenvalues -- 3.46308 3.46604 3.47183 3.47914 3.48116 Alpha virt. eigenvalues -- 3.48879 3.49235 3.49937 3.50624 3.51051 Alpha virt. eigenvalues -- 3.51323 3.52028 3.52465 3.53516 3.54178 Alpha virt. eigenvalues -- 3.54482 3.54718 3.55459 3.55877 3.56417 Alpha virt. eigenvalues -- 3.57165 3.58350 3.58869 3.59377 3.60279 Alpha virt. eigenvalues -- 3.60566 3.61630 3.62610 3.63004 3.63926 Alpha virt. eigenvalues -- 3.64430 3.64925 3.65806 3.65990 3.66396 Alpha virt. eigenvalues -- 3.67435 3.67639 3.67834 3.68651 3.68926 Alpha virt. eigenvalues -- 3.69969 3.70167 3.70912 3.71600 3.72204 Alpha virt. eigenvalues -- 3.72368 3.72745 3.73282 3.74084 3.74493 Alpha virt. eigenvalues -- 3.75287 3.75822 3.76327 3.76692 3.77531 Alpha virt. eigenvalues -- 3.78390 3.78631 3.78996 3.79312 3.80953 Alpha virt. eigenvalues -- 3.81118 3.82406 3.83456 3.83991 3.84780 Alpha virt. eigenvalues -- 3.84858 3.85531 3.85910 3.86759 3.87759 Alpha virt. eigenvalues -- 3.88733 3.90057 3.90742 3.90864 3.92110 Alpha virt. eigenvalues -- 3.92961 3.93877 3.94551 3.94871 3.95356 Alpha virt. eigenvalues -- 3.96215 3.96728 3.98083 3.99046 3.99471 Alpha virt. eigenvalues -- 4.00178 4.01718 4.04247 4.04639 4.04770 Alpha virt. eigenvalues -- 4.07109 4.08186 4.08327 4.09185 4.10713 Alpha virt. eigenvalues -- 4.11948 4.12634 4.13653 4.13829 4.14366 Alpha virt. eigenvalues -- 4.14896 4.15471 4.16388 4.17567 4.18910 Alpha virt. eigenvalues -- 4.19967 4.20416 4.22646 4.23690 4.24001 Alpha virt. eigenvalues -- 4.25669 4.27185 4.27382 4.28897 4.30499 Alpha virt. eigenvalues -- 4.32461 4.32902 4.36529 4.38877 4.40236 Alpha virt. eigenvalues -- 4.43887 4.47090 4.49189 4.51541 4.58209 Alpha virt. eigenvalues -- 4.58889 4.59711 4.61942 4.64283 4.66616 Alpha virt. eigenvalues -- 4.71265 4.75682 4.76631 4.82176 4.86875 Alpha virt. eigenvalues -- 4.88355 4.89401 4.89796 4.91773 4.93505 Alpha virt. eigenvalues -- 4.97161 5.03145 5.06236 5.08782 5.11019 Alpha virt. eigenvalues -- 5.12443 5.13400 5.15210 5.17114 5.18047 Alpha virt. eigenvalues -- 5.18916 5.20006 5.21999 5.24484 5.25861 Alpha virt. eigenvalues -- 5.28440 5.30420 5.33549 5.36470 5.37613 Alpha virt. eigenvalues -- 5.39262 5.42633 5.44373 5.48593 5.54355 Alpha virt. eigenvalues -- 5.60264 5.61350 5.67634 5.70937 5.76628 Alpha virt. eigenvalues -- 5.82872 5.87661 6.02881 6.04071 6.43205 Alpha virt. eigenvalues -- 6.51134 6.58148 6.69963 6.84875 6.91804 Alpha virt. eigenvalues -- 7.07608 7.20691 7.24860 7.36636 7.60048 Alpha virt. eigenvalues -- 8.24698 8.34187 8.34788 8.35590 8.37437 Alpha virt. eigenvalues -- 8.38696 8.43205 8.43927 8.44227 8.45933 Alpha virt. eigenvalues -- 8.48463 8.49524 8.50594 8.51500 8.51911 Alpha virt. eigenvalues -- 8.54949 8.57327 8.57627 8.58404 8.59450 Alpha virt. eigenvalues -- 8.60470 8.61146 8.61965 8.63441 8.63779 Alpha virt. eigenvalues -- 8.65006 8.66280 8.66998 8.68091 8.70464 Alpha virt. eigenvalues -- 8.74299 8.75007 8.75604 8.77485 8.77751 Alpha virt. eigenvalues -- 8.79039 8.79194 8.82069 8.83797 8.84660 Alpha virt. eigenvalues -- 8.84856 8.86422 8.87118 8.89450 8.91999 Alpha virt. eigenvalues -- 8.92421 8.94236 8.95936 8.98280 8.99040 Alpha virt. eigenvalues -- 9.02584 9.06062 9.15371 9.22625 9.27091 Alpha virt. eigenvalues -- 9.29038 9.32827 9.35876 9.58290 9.66161 Alpha virt. eigenvalues -- 9.83333 9.88226 17.42408 17.81621 17.93133 Alpha virt. eigenvalues -- 23.77325 23.79795 23.93149 23.98201 24.05565 Alpha virt. eigenvalues -- 24.08272 24.09600 24.09789 24.11204 24.13185 Alpha virt. eigenvalues -- 24.14306 24.14906 24.16544 24.17674 24.21497 Alpha virt. eigenvalues -- 24.23579 24.25008 24.26441 24.27665 24.31629 Alpha virt. eigenvalues -- 24.32892 24.36792 35.67048 35.68453 35.79290 Alpha virt. eigenvalues -- 35.81420 35.93679 50.23400 66.90876 66.95262 Alpha virt. eigenvalues -- 189.40121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.150529 -0.006247 0.000007 0.017628 -0.010775 -0.004748 2 F -0.006247 9.295880 0.000173 -0.004043 -0.000961 -0.002061 3 F 0.000007 0.000173 9.363624 0.003030 0.000674 0.000094 4 O 0.017628 -0.004043 0.003030 8.456791 0.041733 -0.039322 5 N -0.010775 -0.000961 0.000674 0.041733 6.703390 -0.240426 6 N -0.004748 -0.002061 0.000094 -0.039322 -0.240426 7.519850 7 N 0.000282 -0.000121 0.000851 -0.005111 0.013042 -0.020296 8 N -0.191442 -0.000067 -0.000024 0.027867 -0.006262 0.004612 9 N 0.000035 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004102 -0.002384 0.000963 0.015222 -0.013886 0.287882 11 C -0.008366 -0.008330 -0.010575 -0.022137 0.358287 -0.147483 12 C 0.149795 -0.073056 -0.000396 -0.031434 -0.292991 -0.102454 13 C 0.081465 -0.125825 -0.035293 0.144166 -0.138984 0.000561 14 C 0.120994 -0.028406 0.003343 -0.076533 0.011845 -0.035900 15 C -0.086831 -0.030210 -0.003813 0.104871 -0.005546 -0.001712 16 C -0.979724 0.026536 0.000069 -0.005198 0.014906 0.000563 17 C -2.673787 -0.002293 -0.000004 -0.055020 0.006633 0.022581 18 C 2.265878 0.005682 0.000015 -0.016718 0.001249 -0.020943 19 C -0.012350 -0.000000 -0.000000 -0.000176 -0.000183 0.000285 20 C 0.260889 -0.000051 -0.000002 0.009251 0.000946 -0.000255 21 C -0.193283 -0.000017 -0.000000 0.000586 0.000286 0.002137 22 C -0.029510 -0.000002 -0.000000 0.002341 -0.000217 0.000555 23 C -0.024637 -0.000001 0.000000 0.001239 -0.000711 0.000720 24 C -0.046525 -0.000004 0.000002 -0.005145 0.000725 -0.000832 25 C 0.281217 0.000080 -0.000001 0.023004 -0.001881 -0.008590 26 C -0.029268 0.005214 -0.061047 -0.078810 0.017224 0.108901 27 C 0.036497 0.032169 -0.021876 -0.052155 0.133823 0.033934 28 C 0.017566 -0.000741 0.247557 0.064655 0.036771 -0.012251 29 C -0.004876 0.083998 -0.162722 0.026616 0.026652 0.010228 30 C -0.025329 0.037489 0.027804 -0.011623 0.031152 -0.012792 31 C -0.089745 0.126788 0.020027 -0.048592 0.089447 -0.004552 32 H 0.000300 -0.000064 -0.000020 0.001025 0.012002 -0.035816 33 H -0.000347 0.003720 -0.001010 -0.001544 -0.051784 0.004285 34 H 0.004528 -0.002245 0.000671 0.072188 -0.074894 0.107885 35 H -0.143439 0.019991 0.000170 -0.012227 -0.002806 -0.007537 36 H -0.186360 -0.000044 -0.000000 -0.000039 -0.000567 0.000573 37 H 0.011325 0.000004 0.000000 -0.000212 0.000172 -0.000217 38 H 0.000191 -0.000000 -0.000000 0.000028 0.000006 0.000011 39 H -0.000138 0.000000 -0.000000 -0.000240 -0.000080 0.000400 40 H 0.005257 0.000050 -0.000012 0.000857 0.003683 -0.008548 41 H -0.000598 -0.001437 -0.021109 -0.004837 0.010094 -0.013424 42 H 0.000013 -0.001378 -0.012036 -0.000393 -0.000002 -0.000151 43 H 0.000839 -0.021957 -0.001600 0.000147 -0.001464 0.000158 44 H 0.000833 0.001090 -0.000097 0.006534 0.022672 -0.020827 45 H -0.060531 -0.003239 0.000032 -0.006561 -0.096920 0.045430 46 H -0.005021 -0.001201 0.000762 -0.019418 -0.002363 0.001665 47 H 0.007560 0.000340 -0.000210 -0.000603 -0.000489 0.000336 48 H 0.005107 0.003105 -0.001178 0.004976 0.001536 -0.001529 7 8 9 10 11 12 1 S 0.000282 -0.191442 0.000035 0.004102 -0.008366 0.149795 2 F -0.000121 -0.000067 0.000000 -0.002384 -0.008330 -0.073056 3 F 0.000851 -0.000024 0.000000 0.000963 -0.010575 -0.000396 4 O -0.005111 0.027867 0.000000 0.015222 -0.022137 -0.031434 5 N 0.013042 -0.006262 0.000000 -0.013886 0.358287 -0.292991 6 N -0.020296 0.004612 -0.000000 0.287882 -0.147483 -0.102454 7 N 7.013847 -0.000208 0.000000 0.287532 0.136442 0.060943 8 N -0.000208 7.074263 0.000014 0.001625 0.003309 0.154917 9 N 0.000000 0.000014 6.931252 -0.000000 0.000000 -0.000001 10 C 0.287532 0.001625 -0.000000 4.970831 -0.212221 -0.035993 11 C 0.136442 0.003309 0.000000 -0.212221 5.964163 -0.868718 12 C 0.060943 0.154917 -0.000001 -0.035993 -0.868718 11.232885 13 C 0.009226 -0.008031 -0.000007 -0.016313 0.160466 -1.634640 14 C 0.009839 -0.235076 0.000015 -0.020749 -0.044873 0.553612 15 C 0.001246 0.090982 -0.000000 0.003014 -0.022139 -0.106164 16 C 0.004046 0.496656 -0.000103 -0.012792 0.013664 0.098336 17 C -0.000532 0.118741 -0.000050 -0.003544 0.010739 -0.084369 18 C 0.001046 -0.230985 -0.002729 0.002029 -0.018230 -0.113466 19 C -0.000003 -0.000027 0.006128 -0.000141 0.000073 0.000648 20 C 0.000073 -0.191182 0.017912 -0.000660 0.000113 -0.001206 21 C -0.000072 -0.070119 0.001238 -0.000518 0.000718 -0.007437 22 C -0.000010 -0.025709 -0.040092 -0.000118 0.000244 0.002962 23 C 0.000000 0.015015 0.403785 -0.000065 -0.000028 0.004654 24 C -0.000022 0.047403 -0.027942 -0.000367 0.000937 0.000942 25 C 0.000001 0.081296 0.004324 0.002450 -0.001403 0.043640 26 C -0.015047 0.035893 -0.000001 0.034380 0.164325 -1.366431 27 C -0.012535 -0.015017 0.000000 0.028931 0.004946 -1.010731 28 C 0.015831 0.000164 0.000000 0.014636 -0.121884 0.286204 29 C -0.007773 0.000960 -0.000000 0.001216 0.060148 -0.214558 30 C 0.002012 -0.006967 0.000000 -0.001729 -0.005780 -0.422165 31 C -0.006445 -0.003558 -0.000000 -0.002308 0.012970 -0.683592 32 H -0.024964 0.000092 0.000000 0.411443 -0.025723 0.036461 33 H -0.004830 0.000021 0.000000 -0.019880 0.353805 0.117636 34 H 0.000088 -0.015290 -0.000014 0.000590 -0.022466 0.006815 35 H -0.000178 0.013541 0.000000 -0.002858 -0.001537 0.057226 36 H -0.000001 0.017713 -0.000027 0.000106 -0.000201 -0.004413 37 H -0.000008 0.003883 0.000242 -0.000088 0.000207 -0.000124 38 H 0.000000 -0.000269 -0.000927 0.000008 -0.000008 0.000020 39 H -0.000003 0.000454 -0.000879 -0.000086 0.000105 -0.000118 40 H 0.000042 -0.012845 0.000096 0.000864 -0.001149 -0.008819 41 H 0.000966 -0.000285 0.000000 -0.001126 0.000573 -0.026162 42 H 0.000009 0.000031 -0.000000 0.000075 0.001854 -0.004224 43 H 0.000121 -0.000081 -0.000000 -0.000156 0.000816 0.004669 44 H -0.005718 0.014245 -0.000000 0.005120 0.044150 0.380923 45 H 0.004266 -0.036103 -0.000005 -0.028639 0.015087 0.244434 46 H -0.000080 -0.009844 0.000000 -0.001442 0.004687 -0.004503 47 H 0.000070 0.007130 0.000000 0.000342 -0.001281 -0.023956 48 H 0.000161 0.004428 -0.000000 0.000912 -0.006456 0.009141 13 14 15 16 17 18 1 S 0.081465 0.120994 -0.086831 -0.979724 -2.673787 2.265878 2 F -0.125825 -0.028406 -0.030210 0.026536 -0.002293 0.005682 3 F -0.035293 0.003343 -0.003813 0.000069 -0.000004 0.000015 4 O 0.144166 -0.076533 0.104871 -0.005198 -0.055020 -0.016718 5 N -0.138984 0.011845 -0.005546 0.014906 0.006633 0.001249 6 N 0.000561 -0.035900 -0.001712 0.000563 0.022581 -0.020943 7 N 0.009226 0.009839 0.001246 0.004046 -0.000532 0.001046 8 N -0.008031 -0.235076 0.090982 0.496656 0.118741 -0.230985 9 N -0.000007 0.000015 -0.000000 -0.000103 -0.000050 -0.002729 10 C -0.016313 -0.020749 0.003014 -0.012792 -0.003544 0.002029 11 C 0.160466 -0.044873 -0.022139 0.013664 0.010739 -0.018230 12 C -1.634640 0.553612 -0.106164 0.098336 -0.084369 -0.113466 13 C 11.534818 -0.971024 0.181818 -1.511886 -0.060312 -0.121030 14 C -0.971024 8.084972 -0.497646 1.070046 -0.253081 0.444248 15 C 0.181818 -0.497646 6.078696 -0.548923 0.063050 -0.050894 16 C -1.511886 1.070046 -0.548923 8.795429 1.039264 -2.401351 17 C -0.060312 -0.253081 0.063050 1.039264 11.089337 -3.895725 18 C -0.121030 0.444248 -0.050894 -2.401351 -3.895725 10.401656 19 C 0.001326 -0.004637 -0.000382 0.032013 0.033427 0.096384 20 C -0.028723 0.013670 0.027886 -0.311024 -0.697680 0.850539 21 C -0.013952 0.016885 0.004683 -0.242819 0.701465 -0.190592 22 C -0.013187 0.004779 0.003438 0.007086 0.090788 -0.012560 23 C -0.006319 -0.007304 -0.003972 0.057551 -0.019916 -0.179509 24 C 0.017747 -0.027740 -0.016522 0.197048 0.231953 -0.221421 25 C -0.032051 0.007624 -0.045638 0.028859 -1.183656 0.206462 26 C 1.986914 -1.196112 0.290964 -0.691630 0.071341 -0.190516 27 C -0.986713 -0.523839 -0.054528 -0.215201 -0.031019 0.026352 28 C -0.058238 0.127974 -0.077470 0.035706 -0.012954 0.014548 29 C -0.193333 -0.080035 -0.010282 -0.012158 0.002067 -0.001945 30 C -1.413360 -0.027614 -0.110281 0.073532 0.006874 0.010827 31 C -0.264647 -0.441160 0.033630 -0.220419 0.099639 -0.056552 32 H -0.019039 -0.000069 -0.000011 0.000325 0.000087 -0.000512 33 H -0.016795 0.010566 -0.001521 0.004161 -0.000375 0.000734 34 H 0.012144 -0.054027 -0.060317 0.028805 0.004823 -0.059185 35 H -0.173285 0.277500 -0.054552 -0.006254 0.077281 0.076073 36 H -0.010592 0.000272 0.002060 -0.018785 0.663732 -0.236872 37 H 0.008906 -0.003086 -0.001197 0.009601 -0.030349 0.003927 38 H -0.000727 0.000183 0.000107 -0.000443 0.008391 -0.005702 39 H -0.001241 0.000428 -0.000329 0.000725 0.000723 -0.005440 40 H 0.058012 -0.013093 0.012517 -0.002363 0.010862 0.006320 41 H 0.031570 -0.019164 0.020586 -0.002050 0.002726 0.001361 42 H 0.009560 -0.005019 0.001615 -0.000306 0.000027 -0.000020 43 H 0.008513 -0.002752 0.004207 -0.003011 0.000031 -0.000598 44 H -0.112342 0.022406 0.005412 -0.014406 -0.012095 0.010407 45 H -0.035069 0.049569 -0.070966 0.168690 0.059086 -0.087070 46 H -0.006408 0.032518 0.289837 0.024073 -0.008027 -0.013649 47 H -0.011618 -0.068967 0.516195 0.004307 0.012094 -0.033443 48 H 0.009626 -0.115575 0.477122 -0.060354 -0.009541 0.001401 19 20 21 22 23 24 1 S -0.012350 0.260889 -0.193283 -0.029510 -0.024637 -0.046525 2 F -0.000000 -0.000051 -0.000017 -0.000002 -0.000001 -0.000004 3 F -0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000002 4 O -0.000176 0.009251 0.000586 0.002341 0.001239 -0.005145 5 N -0.000183 0.000946 0.000286 -0.000217 -0.000711 0.000725 6 N 0.000285 -0.000255 0.002137 0.000555 0.000720 -0.000832 7 N -0.000003 0.000073 -0.000072 -0.000010 0.000000 -0.000022 8 N -0.000027 -0.191182 -0.070119 -0.025709 0.015015 0.047403 9 N 0.006128 0.017912 0.001238 -0.040092 0.403785 -0.027942 10 C -0.000141 -0.000660 -0.000518 -0.000118 -0.000065 -0.000367 11 C 0.000073 0.000113 0.000718 0.000244 -0.000028 0.000937 12 C 0.000648 -0.001206 -0.007437 0.002962 0.004654 0.000942 13 C 0.001326 -0.028723 -0.013952 -0.013187 -0.006319 0.017747 14 C -0.004637 0.013670 0.016885 0.004779 -0.007304 -0.027740 15 C -0.000382 0.027886 0.004683 0.003438 -0.003972 -0.016522 16 C 0.032013 -0.311024 -0.242819 0.007086 0.057551 0.197048 17 C 0.033427 -0.697680 0.701465 0.090788 -0.019916 0.231953 18 C 0.096384 0.850539 -0.190592 -0.012560 -0.179509 -0.221421 19 C 10.787775 -0.831144 -0.354963 0.369760 -3.175155 0.340571 20 C -0.831144 6.071432 0.609516 -0.482605 0.090488 -0.809109 21 C -0.354963 0.609516 5.516346 0.418932 -0.028917 -0.145381 22 C 0.369760 -0.482605 0.418932 6.149349 0.320044 -0.613165 23 C -3.175155 0.090488 -0.028917 0.320044 7.175582 0.394640 24 C 0.340571 -0.809109 -0.145381 -0.613165 0.394640 6.613097 25 C -0.510344 0.954865 -0.339058 -0.292840 0.127820 0.008783 26 C 0.000893 -0.011638 0.000178 0.000465 0.000833 0.006271 27 C -0.000111 0.006836 0.001237 0.000053 -0.000239 -0.007869 28 C -0.000025 0.000864 -0.000177 -0.000011 -0.000030 -0.001211 29 C 0.000001 0.000461 0.000076 0.000011 -0.000006 -0.000110 30 C 0.000000 -0.001711 0.000175 -0.000050 0.000012 0.000476 31 C 0.000068 -0.006039 0.004033 -0.000116 0.000150 0.002602 32 H -0.000003 -0.000340 -0.000116 -0.000015 0.000039 0.000382 33 H 0.000000 0.000292 0.000013 0.000009 0.000002 -0.000056 34 H 0.002496 -0.001017 0.002939 0.010031 0.009699 -0.001892 35 H -0.000204 -0.003613 0.010604 -0.000132 -0.000621 -0.002236 36 H 0.002410 -0.061762 0.045105 -0.012080 0.006652 0.010829 37 H 0.005321 -0.038249 0.392546 -0.022774 -0.003784 -0.003256 38 H -0.063492 0.023799 -0.017503 0.395497 -0.014908 0.005952 39 H -0.047310 0.015998 0.000466 0.013438 -0.015123 0.398025 40 H -0.009572 -0.040165 -0.009293 -0.018057 -0.015995 0.015662 41 H 0.000015 -0.001121 0.000030 -0.000123 -0.000178 0.000140 42 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 43 H 0.000000 -0.000010 -0.000011 -0.000000 0.000001 0.000005 44 H 0.000051 -0.000376 -0.000479 -0.000091 0.000011 0.000360 45 H 0.001378 0.002022 -0.000367 -0.001269 0.003644 0.005551 46 H 0.000132 -0.002622 0.002110 0.000420 0.000880 0.000457 47 H -0.000048 -0.002814 -0.002557 -0.000266 -0.000284 0.001560 48 H -0.000009 0.002070 -0.000004 0.000066 -0.000104 -0.001124 25 26 27 28 29 30 1 S 0.281217 -0.029268 0.036497 0.017566 -0.004876 -0.025329 2 F 0.000080 0.005214 0.032169 -0.000741 0.083998 0.037489 3 F -0.000001 -0.061047 -0.021876 0.247557 -0.162722 0.027804 4 O 0.023004 -0.078810 -0.052155 0.064655 0.026616 -0.011623 5 N -0.001881 0.017224 0.133823 0.036771 0.026652 0.031152 6 N -0.008590 0.108901 0.033934 -0.012251 0.010228 -0.012792 7 N 0.000001 -0.015047 -0.012535 0.015831 -0.007773 0.002012 8 N 0.081296 0.035893 -0.015017 0.000164 0.000960 -0.006967 9 N 0.004324 -0.000001 0.000000 0.000000 -0.000000 0.000000 10 C 0.002450 0.034380 0.028931 0.014636 0.001216 -0.001729 11 C -0.001403 0.164325 0.004946 -0.121884 0.060148 -0.005780 12 C 0.043640 -1.366431 -1.010731 0.286204 -0.214558 -0.422165 13 C -0.032051 1.986914 -0.986713 -0.058238 -0.193333 -1.413360 14 C 0.007624 -1.196112 -0.523839 0.127974 -0.080035 -0.027614 15 C -0.045638 0.290964 -0.054528 -0.077470 -0.010282 -0.110281 16 C 0.028859 -0.691630 -0.215201 0.035706 -0.012158 0.073532 17 C -1.183656 0.071341 -0.031019 -0.012954 0.002067 0.006874 18 C 0.206462 -0.190516 0.026352 0.014548 -0.001945 0.010827 19 C -0.510344 0.000893 -0.000111 -0.000025 0.000001 0.000000 20 C 0.954865 -0.011638 0.006836 0.000864 0.000461 -0.001711 21 C -0.339058 0.000178 0.001237 -0.000177 0.000076 0.000175 22 C -0.292840 0.000465 0.000053 -0.000011 0.000011 -0.000050 23 C 0.127820 0.000833 -0.000239 -0.000030 -0.000006 0.000012 24 C 0.008783 0.006271 -0.007869 -0.001211 -0.000110 0.000476 25 C 6.368958 -0.019523 0.004608 0.002163 -0.000731 0.000855 26 C -0.019523 8.475077 0.030104 -0.913715 -0.036045 -2.032009 27 C 0.004608 0.030104 7.718747 -0.138828 -0.243806 0.994745 28 C 0.002163 -0.913715 -0.138828 6.929986 -0.010351 -0.205574 29 C -0.000731 -0.036045 -0.243806 -0.010351 6.496513 0.452143 30 C 0.000855 -2.032009 0.994745 -0.205574 0.452143 9.475320 31 C -0.007916 1.266766 0.011296 -0.136091 -0.574146 -1.102070 32 H 0.000217 0.000024 -0.002537 0.000171 -0.000260 -0.000630 33 H -0.000035 -0.011782 -0.012357 0.018893 0.002652 -0.029312 34 H -0.010896 -0.013232 -0.022406 0.008095 0.015697 -0.014941 35 H -0.008818 -0.116310 -0.014137 0.011783 0.017462 0.105412 36 H -0.043755 -0.000114 -0.000617 -0.000159 0.000012 0.000242 37 H 0.012649 0.000908 0.000142 -0.000001 0.000002 0.000010 38 H -0.002373 -0.000046 -0.000006 0.000001 0.000000 -0.000001 39 H -0.038283 -0.000104 -0.000035 -0.000011 0.000002 -0.000004 40 H 0.393625 0.008238 -0.000085 -0.000640 -0.000030 0.000296 41 H -0.000110 -0.031692 0.445365 -0.068399 -0.036215 0.032796 42 H -0.000007 -0.008446 -0.000789 -0.062825 0.394927 -0.035179 43 H 0.000016 -0.004354 0.008303 -0.013097 -0.089355 0.392082 44 H 0.001287 0.008878 -0.005134 -0.003207 0.009476 0.026640 45 H -0.010778 -0.044325 0.012171 0.003237 -0.001283 -0.005269 46 H 0.007342 0.030037 0.014646 -0.005932 -0.001976 0.002441 47 H 0.001670 0.012867 -0.006992 -0.007511 0.001529 0.002333 48 H -0.001557 0.015518 0.026606 -0.003020 0.008955 0.006939 31 32 33 34 35 36 1 S -0.089745 0.000300 -0.000347 0.004528 -0.143439 -0.186360 2 F 0.126788 -0.000064 0.003720 -0.002245 0.019991 -0.000044 3 F 0.020027 -0.000020 -0.001010 0.000671 0.000170 -0.000000 4 O -0.048592 0.001025 -0.001544 0.072188 -0.012227 -0.000039 5 N 0.089447 0.012002 -0.051784 -0.074894 -0.002806 -0.000567 6 N -0.004552 -0.035816 0.004285 0.107885 -0.007537 0.000573 7 N -0.006445 -0.024964 -0.004830 0.000088 -0.000178 -0.000001 8 N -0.003558 0.000092 0.000021 -0.015290 0.013541 0.017713 9 N -0.000000 0.000000 0.000000 -0.000014 0.000000 -0.000027 10 C -0.002308 0.411443 -0.019880 0.000590 -0.002858 0.000106 11 C 0.012970 -0.025723 0.353805 -0.022466 -0.001537 -0.000201 12 C -0.683592 0.036461 0.117636 0.006815 0.057226 -0.004413 13 C -0.264647 -0.019039 -0.016795 0.012144 -0.173285 -0.010592 14 C -0.441160 -0.000069 0.010566 -0.054027 0.277500 0.000272 15 C 0.033630 -0.000011 -0.001521 -0.060317 -0.054552 0.002060 16 C -0.220419 0.000325 0.004161 0.028805 -0.006254 -0.018785 17 C 0.099639 0.000087 -0.000375 0.004823 0.077281 0.663732 18 C -0.056552 -0.000512 0.000734 -0.059185 0.076073 -0.236872 19 C 0.000068 -0.000003 0.000000 0.002496 -0.000204 0.002410 20 C -0.006039 -0.000340 0.000292 -0.001017 -0.003613 -0.061762 21 C 0.004033 -0.000116 0.000013 0.002939 0.010604 0.045105 22 C -0.000116 -0.000015 0.000009 0.010031 -0.000132 -0.012080 23 C 0.000150 0.000039 0.000002 0.009699 -0.000621 0.006652 24 C 0.002602 0.000382 -0.000056 -0.001892 -0.002236 0.010829 25 C -0.007916 0.000217 -0.000035 -0.010896 -0.008818 -0.043755 26 C 1.266766 0.000024 -0.011782 -0.013232 -0.116310 -0.000114 27 C 0.011296 -0.002537 -0.012357 -0.022406 -0.014137 -0.000617 28 C -0.136091 0.000171 0.018893 0.008095 0.011783 -0.000159 29 C -0.574146 -0.000260 0.002652 0.015697 0.017462 0.000012 30 C -1.102070 -0.000630 -0.029312 -0.014941 0.105412 0.000242 31 C 7.696100 -0.001558 -0.017378 -0.018025 -0.026179 0.001844 32 H -0.001558 0.620958 0.002424 0.002447 -0.000231 0.000015 33 H -0.017378 0.002424 0.603955 0.001238 0.004937 0.000002 34 H -0.018025 0.002447 0.001238 0.608382 0.001989 0.000341 35 H -0.026179 -0.000231 0.004937 0.001989 0.859149 0.006992 36 H 0.001844 0.000015 0.000002 0.000341 0.006992 0.817501 37 H 0.000077 -0.000022 -0.000002 -0.001160 -0.000251 -0.035154 38 H -0.000008 0.000005 0.000000 0.000159 -0.000002 0.001710 39 H -0.000018 0.000000 0.000003 0.001081 0.000031 -0.000217 40 H 0.002492 -0.000110 -0.000126 -0.032040 -0.002721 -0.001116 41 H 0.017955 -0.000277 -0.001782 -0.029863 -0.001234 0.000069 42 H 0.010883 -0.000001 -0.000245 -0.000222 -0.000223 0.000000 43 H -0.012430 -0.000034 -0.000201 0.000157 -0.006212 -0.000002 44 H 0.014277 0.001499 -0.023220 -0.011661 -0.025548 -0.000923 45 H -0.022387 -0.004197 0.017349 0.032874 0.021790 -0.001440 46 H -0.004990 -0.000119 0.000175 0.009744 0.009487 -0.000876 47 H 0.008926 0.000018 -0.000222 0.001406 -0.035816 0.001650 48 H 0.042398 0.000031 -0.000466 -0.005584 -0.023355 -0.000406 37 38 39 40 41 42 1 S 0.011325 0.000191 -0.000138 0.005257 -0.000598 0.000013 2 F 0.000004 -0.000000 0.000000 0.000050 -0.001437 -0.001378 3 F 0.000000 -0.000000 -0.000000 -0.000012 -0.021109 -0.012036 4 O -0.000212 0.000028 -0.000240 0.000857 -0.004837 -0.000393 5 N 0.000172 0.000006 -0.000080 0.003683 0.010094 -0.000002 6 N -0.000217 0.000011 0.000400 -0.008548 -0.013424 -0.000151 7 N -0.000008 0.000000 -0.000003 0.000042 0.000966 0.000009 8 N 0.003883 -0.000269 0.000454 -0.012845 -0.000285 0.000031 9 N 0.000242 -0.000927 -0.000879 0.000096 0.000000 -0.000000 10 C -0.000088 0.000008 -0.000086 0.000864 -0.001126 0.000075 11 C 0.000207 -0.000008 0.000105 -0.001149 0.000573 0.001854 12 C -0.000124 0.000020 -0.000118 -0.008819 -0.026162 -0.004224 13 C 0.008906 -0.000727 -0.001241 0.058012 0.031570 0.009560 14 C -0.003086 0.000183 0.000428 -0.013093 -0.019164 -0.005019 15 C -0.001197 0.000107 -0.000329 0.012517 0.020586 0.001615 16 C 0.009601 -0.000443 0.000725 -0.002363 -0.002050 -0.000306 17 C -0.030349 0.008391 0.000723 0.010862 0.002726 0.000027 18 C 0.003927 -0.005702 -0.005440 0.006320 0.001361 -0.000020 19 C 0.005321 -0.063492 -0.047310 -0.009572 0.000015 0.000000 20 C -0.038249 0.023799 0.015998 -0.040165 -0.001121 0.000000 21 C 0.392546 -0.017503 0.000466 -0.009293 0.000030 0.000000 22 C -0.022774 0.395497 0.013438 -0.018057 -0.000123 0.000000 23 C -0.003784 -0.014908 -0.015123 -0.015995 -0.000178 -0.000000 24 C -0.003256 0.005952 0.398025 0.015662 0.000140 -0.000001 25 C 0.012649 -0.002373 -0.038283 0.393625 -0.000110 -0.000007 26 C 0.000908 -0.000046 -0.000104 0.008238 -0.031692 -0.008446 27 C 0.000142 -0.000006 -0.000035 -0.000085 0.445365 -0.000789 28 C -0.000001 0.000001 -0.000011 -0.000640 -0.068399 -0.062825 29 C 0.000002 0.000000 0.000002 -0.000030 -0.036215 0.394927 30 C 0.000010 -0.000001 -0.000004 0.000296 0.032796 -0.035179 31 C 0.000077 -0.000008 -0.000018 0.002492 0.017955 0.010883 32 H -0.000022 0.000005 0.000000 -0.000110 -0.000277 -0.000001 33 H -0.000002 0.000000 0.000003 -0.000126 -0.001782 -0.000245 34 H -0.001160 0.000159 0.001081 -0.032040 -0.029863 -0.000222 35 H -0.000251 -0.000002 0.000031 -0.002721 -0.001234 -0.000223 36 H -0.035154 0.001710 -0.000217 -0.001116 0.000069 0.000000 37 H 0.674547 -0.012667 0.001690 -0.002119 0.000006 -0.000000 38 H -0.012667 0.611012 -0.000833 0.001818 -0.000001 0.000000 39 H 0.001690 -0.000833 0.606146 -0.013536 -0.000032 -0.000000 40 H -0.002119 0.001818 -0.013536 0.692359 0.001447 0.000006 41 H 0.000006 -0.000001 -0.000032 0.001447 0.652688 0.001855 42 H -0.000000 0.000000 -0.000000 0.000006 0.001855 0.632348 43 H -0.000000 0.000000 -0.000000 -0.000000 0.001355 0.004525 44 H 0.000288 -0.000011 -0.000006 0.000945 0.001217 -0.000076 45 H 0.000765 -0.000162 0.000064 -0.005013 -0.005390 -0.000239 46 H 0.000471 -0.000042 0.000285 -0.007099 -0.002263 -0.000162 47 H -0.000507 0.000040 -0.000060 0.001999 0.000097 0.000074 48 H 0.000009 0.000000 -0.000023 0.001007 -0.000211 -0.000411 43 44 45 46 47 48 1 S 0.000839 0.000833 -0.060531 -0.005021 0.007560 0.005107 2 F -0.021957 0.001090 -0.003239 -0.001201 0.000340 0.003105 3 F -0.001600 -0.000097 0.000032 0.000762 -0.000210 -0.001178 4 O 0.000147 0.006534 -0.006561 -0.019418 -0.000603 0.004976 5 N -0.001464 0.022672 -0.096920 -0.002363 -0.000489 0.001536 6 N 0.000158 -0.020827 0.045430 0.001665 0.000336 -0.001529 7 N 0.000121 -0.005718 0.004266 -0.000080 0.000070 0.000161 8 N -0.000081 0.014245 -0.036103 -0.009844 0.007130 0.004428 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000156 0.005120 -0.028639 -0.001442 0.000342 0.000912 11 C 0.000816 0.044150 0.015087 0.004687 -0.001281 -0.006456 12 C 0.004669 0.380923 0.244434 -0.004503 -0.023956 0.009141 13 C 0.008513 -0.112342 -0.035069 -0.006408 -0.011618 0.009626 14 C -0.002752 0.022406 0.049569 0.032518 -0.068967 -0.115575 15 C 0.004207 0.005412 -0.070966 0.289837 0.516195 0.477122 16 C -0.003011 -0.014406 0.168690 0.024073 0.004307 -0.060354 17 C 0.000031 -0.012095 0.059086 -0.008027 0.012094 -0.009541 18 C -0.000598 0.010407 -0.087070 -0.013649 -0.033443 0.001401 19 C 0.000000 0.000051 0.001378 0.000132 -0.000048 -0.000009 20 C -0.000010 -0.000376 0.002022 -0.002622 -0.002814 0.002070 21 C -0.000011 -0.000479 -0.000367 0.002110 -0.002557 -0.000004 22 C -0.000000 -0.000091 -0.001269 0.000420 -0.000266 0.000066 23 C 0.000001 0.000011 0.003644 0.000880 -0.000284 -0.000104 24 C 0.000005 0.000360 0.005551 0.000457 0.001560 -0.001124 25 C 0.000016 0.001287 -0.010778 0.007342 0.001670 -0.001557 26 C -0.004354 0.008878 -0.044325 0.030037 0.012867 0.015518 27 C 0.008303 -0.005134 0.012171 0.014646 -0.006992 0.026606 28 C -0.013097 -0.003207 0.003237 -0.005932 -0.007511 -0.003020 29 C -0.089355 0.009476 -0.001283 -0.001976 0.001529 0.008955 30 C 0.392082 0.026640 -0.005269 0.002441 0.002333 0.006939 31 C -0.012430 0.014277 -0.022387 -0.004990 0.008926 0.042398 32 H -0.000034 0.001499 -0.004197 -0.000119 0.000018 0.000031 33 H -0.000201 -0.023220 0.017349 0.000175 -0.000222 -0.000466 34 H 0.000157 -0.011661 0.032874 0.009744 0.001406 -0.005584 35 H -0.006212 -0.025548 0.021790 0.009487 -0.035816 -0.023355 36 H -0.000002 -0.000923 -0.001440 -0.000876 0.001650 -0.000406 37 H -0.000000 0.000288 0.000765 0.000471 -0.000507 0.000009 38 H 0.000000 -0.000011 -0.000162 -0.000042 0.000040 0.000000 39 H -0.000000 -0.000006 0.000064 0.000285 -0.000060 -0.000023 40 H -0.000000 0.000945 -0.005013 -0.007099 0.001999 0.001007 41 H 0.001355 0.001217 -0.005390 -0.002263 0.000097 -0.000211 42 H 0.004525 -0.000076 -0.000239 -0.000162 0.000074 -0.000411 43 H 0.657110 -0.002511 0.000703 0.000293 0.000199 -0.001253 44 H -0.002511 0.707122 -0.108266 -0.002714 0.001044 0.003369 45 H 0.000703 -0.108266 0.793621 0.009201 -0.005152 -0.006092 46 H 0.000293 -0.002714 0.009201 0.644878 -0.024711 -0.035253 47 H 0.000199 0.001044 -0.005152 -0.024711 0.583859 -0.003294 48 H -0.001253 0.003369 -0.006092 -0.035253 -0.003294 0.604825 Mulliken charges: 1 1 S -0.608960 2 F -0.325924 3 F -0.336846 4 O -0.526663 5 N 0.405236 6 N -0.410977 7 N -0.458024 8 N -0.155862 9 N -0.292266 10 C 0.303788 11 C 0.238163 12 C -0.324743 13 C -0.235856 14 C -0.109805 15 C -0.352089 16 C 1.029199 17 C 0.606566 18 C -0.259481 19 C -0.670875 20 C 0.565201 21 C -0.114667 22 C -0.225271 23 C 0.884345 24 C -0.370191 25 C -0.003575 26 C 0.299988 27 C -0.191949 28 C 0.017548 29 C 0.070195 30 C -0.218218 31 C 0.288555 32 H 0.026703 33 H 0.048394 34 H 0.504066 35 H 0.101098 36 H 0.036691 37 H 0.027529 38 H 0.071192 39 H 0.084088 40 H -0.013905 41 H 0.046171 42 H 0.074551 43 H 0.076837 44 H 0.059450 45 H 0.155767 46 H 0.074176 47 H 0.063156 48 H 0.047492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.608960 2 F -0.325924 3 F -0.336846 4 O -0.022597 5 N 0.405236 6 N -0.410977 7 N -0.458024 8 N -0.155862 9 N -0.292266 10 C 0.330490 11 C 0.286557 12 C -0.109526 13 C -0.235856 14 C -0.008707 15 C -0.167266 16 C 1.029199 17 C 0.643258 18 C -0.259481 19 C -0.670875 20 C 0.565201 21 C -0.087138 22 C -0.154079 23 C 0.884345 24 C -0.286103 25 C -0.017480 26 C 0.299988 27 C -0.145777 28 C 0.017548 29 C 0.144746 30 C -0.141381 31 C 0.288555 Electronic spatial extent (au): = 99917.0409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4619 Y= 0.8762 Z= -3.1774 Tot= 12.8905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.5492 YY= -196.6367 ZZ= -239.4592 XY= -101.4762 XZ= -92.8069 YZ= -5.2424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6659 YY= 17.5783 ZZ= -25.2442 XY= -101.4762 XZ= -92.8069 YZ= -5.2424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -319.9633 YYY= -5165.7702 ZZZ= -4023.1452 XYY= -1045.6723 XXY= -1722.2553 XXZ= -1243.4538 XZZ= -1036.2891 YZZ= -1582.9752 YYZ= -1206.4051 XYZ= -578.3520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4236.5211 YYYY= -95146.7327 ZZZZ= -60813.3172 XXXY= -2349.3348 XXXZ= -2975.9877 YYYX= -12206.4041 YYYZ= -27511.1172 ZZZX= -12896.1738 ZZZY= -24439.1237 XXYY= -16578.1839 XXZZ= -11232.6827 YYZZ= -21953.8725 XXYZ= -8628.9851 YYXZ= -5113.2275 ZZXY= -5606.0145 N-N= 3.121444533098D+03 E-N=-1.045103827591D+04 KE= 1.789999583958D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\14-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0,- 2.978178,7.926513,6.674008\F,0,-1.988326,10.819598,2.82162\F,0,2.36871 2,9.374729,-0.053911\O,0,1.08437,8.418132,4.471009\N,0,1.125675,11.198 115,5.088907\N,0,2.14434,10.918988,5.933719\N,0,2.700449,12.625177,4.5 65918\N,0,-0.492533,7.381467,6.49004\N,0,3.769619,4.254506,11.98957\C, 0,3.060407,11.798015,5.581506\C,0,1.478365,12.214643,4.284369\C,0,-0.1 01732,10.427994,5.116294\C,0,-0.055001,9.191341,4.180189\C,0,-1.351347 ,8.33959,4.37419\C,0,-1.369529,7.118377,3.444133\C,0,-1.478627,7.87973 7,5.803604\C,0,-2.193943,7.228506,8.034328\C,0,-0.874659,7.012516,7.76 5527\C,0,2.985496,4.722214,11.278211\C,0,0.120906,6.429455,8.682178\C, 0,-0.114452,6.371101,10.060139\C,0,0.818289,5.809773,10.914038\C,0,2.0 13873,5.301475,10.396969\C,0,2.264275,5.361309,9.023437\C,0,1.322264,5 .921815,8.177754\C,0,0.070379,9.649148,2.730456\C,0,1.179551,9.294255, 1.9669\C,0,1.28431,9.733448,0.659021\C,0,0.321857,10.524077,0.058194\C ,0,-0.789948,10.885348,0.808459\C,0,-0.892049,10.445685,2.114854\H,0,4 .019526,11.849537,6.077646\H,0,0.822065,12.620331,3.528133\H,0,0.91136 2,7.97217,5.323318\H,0,-2.207652,8.975365,4.141046\H,0,-2.744215,7.002 682,8.934933\H,0,-1.027472,6.781914,10.475339\H,0,0.629,5.77066,11.980 296\H,0,3.191423,4.966964,8.624142\H,0,1.510888,5.962789,7.112273\H,0, 1.954276,8.676523,2.399724\H,0,0.442383,10.84639,-0.968796\H,0,-1.5781 64,11.502448,0.394354\H,0,-0.929923,11.080874,4.842119\H,0,-0.239443,1 0.104772,6.147351\H,0,-0.487725,6.499149,3.617018\H,0,-2.260799,6.5149 6,3.627524\H,0,-1.377702,7.428433,2.397914\\Version=ES64L-G16RevA.03\H F=-1795.2150391\RMSD=3.017e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 1 days 9 hours 34 minutes 58.7 seconds. Elapsed time: 0 days 8 hours 24 minutes 21.0 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 12:43:43 2024.