Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-19516.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= 19518. 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 23-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chlo robenzene) ---------------------------------------------------------------------- 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=14,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=14/2; 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 -2.96296 7.94257 6.65967 F -2.01979 10.79925 2.8915 F 2.34187 9.54514 -0.06435 O 1.10764 8.41073 4.43181 N 1.13669 11.16369 5.06026 N 2.17747 10.89236 5.87286 N 2.71583 12.53804 4.42132 N -0.48139 7.3556 6.48961 N 3.71002 4.2313 12.04651 C 3.09729 11.74072 5.45435 C 1.47693 12.14068 4.19958 C -0.08634 10.39037 5.13519 C -0.04547 9.17156 4.17816 C -1.32897 8.30411 4.36272 C -1.29937 7.0752 3.44413 C -1.461 7.85753 5.79551 C -2.19482 7.25393 8.03259 C -0.87537 7.01344 7.76845 C 2.93701 4.70424 11.32597 C 0.10801 6.42718 8.69738 C -0.14213 6.37848 10.07484 C 0.78001 5.81161 10.94029 C 1.97562 5.29101 10.43133 C 2.24182 5.34248 9.05898 C 1.31023 5.90842 8.20129 C 0.05633 9.66623 2.74026 C 1.1706 9.36016 1.96012 C 1.25849 9.8529 0.66712 C 0.27614 10.65034 0.10239 C -0.84032 10.96202 0.87186 C -0.92788 10.46814 2.16249 H 4.07443 11.79065 5.91309 H 0.7976 12.52393 3.45034 H 0.98796 7.98786 5.30091 H -2.19571 8.92256 4.11541 H -2.7515 7.0483 8.93471 H -1.0556 6.8017 10.47873 H 0.58562 5.77697 12.0062 H 3.17085 4.93834 8.67305 H 1.50573 5.94617 7.13593 H 1.96369 8.74606 2.36664 H 0.38817 11.01485 -0.91156 H -1.64191 11.58172 0.48759 H -0.93285 11.0375 4.89923 H -0.17404 10.04909 6.16827 H -0.40952 6.47795 3.65314 H -2.1855 6.45831 3.60818 H -1.27897 7.38166 2.3959 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.942572 6.659672 2 9 0 -2.019794 10.799250 2.891502 3 9 0 2.341874 9.545144 -0.064348 4 8 0 1.107639 8.410732 4.431814 5 7 0 1.136693 11.163687 5.060258 6 7 0 2.177468 10.892360 5.872864 7 7 0 2.715832 12.538035 4.421323 8 7 0 -0.481392 7.355595 6.489610 9 7 0 3.710015 4.231300 12.046512 10 6 0 3.097290 11.740723 5.454354 11 6 0 1.476927 12.140679 4.199576 12 6 0 -0.086335 10.390365 5.135191 13 6 0 -0.045470 9.171561 4.178159 14 6 0 -1.328966 8.304110 4.362723 15 6 0 -1.299369 7.075198 3.444134 16 6 0 -1.460999 7.857526 5.795511 17 6 0 -2.194822 7.253928 8.032592 18 6 0 -0.875372 7.013440 7.768445 19 6 0 2.937010 4.704240 11.325965 20 6 0 0.108006 6.427175 8.697380 21 6 0 -0.142125 6.378476 10.074845 22 6 0 0.780012 5.811614 10.940294 23 6 0 1.975615 5.291008 10.431331 24 6 0 2.241825 5.342477 9.058985 25 6 0 1.310233 5.908415 8.201292 26 6 0 0.056331 9.666231 2.740259 27 6 0 1.170602 9.360159 1.960115 28 6 0 1.258487 9.852901 0.667121 29 6 0 0.276144 10.650340 0.102391 30 6 0 -0.840321 10.962022 0.871855 31 6 0 -0.927878 10.468135 2.162486 32 1 0 4.074429 11.790652 5.913090 33 1 0 0.797603 12.523930 3.450343 34 1 0 0.987956 7.987856 5.300907 35 1 0 -2.195712 8.922561 4.115406 36 1 0 -2.751499 7.048303 8.934706 37 1 0 -1.055595 6.801702 10.478731 38 1 0 0.585615 5.776966 12.006196 39 1 0 3.170847 4.938337 8.673050 40 1 0 1.505725 5.946169 7.135929 41 1 0 1.963690 8.746056 2.366643 42 1 0 0.388167 11.014848 -0.911557 43 1 0 -1.641914 11.581717 0.487592 44 1 0 -0.932845 11.037501 4.899230 45 1 0 -0.174037 10.049093 6.168272 46 1 0 -0.409515 6.477949 3.653141 47 1 0 -2.185500 6.458312 3.608175 48 1 0 -1.278974 7.381659 2.395896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.821751 0.000000 3 F 8.713322 5.416085 0.000000 4 O 4.663940 4.225922 4.798510 0.000000 5 N 5.453521 3.847041 5.507606 2.823924 0.000000 6 N 5.978658 5.149194 6.090362 3.062619 1.348021 7 N 7.640498 5.271611 5.405413 4.429563 2.188778 8 N 2.555712 5.212660 7.464538 2.805861 4.377535 9 N 9.344530 12.640526 13.295927 9.067725 10.172891 10 C 7.252959 5.799925 5.987261 4.011626 2.081399 11 C 6.587018 3.967058 5.066161 3.755371 1.345751 12 C 4.073172 2.989915 5.800500 2.416456 1.448944 13 C 4.022449 2.864055 4.882401 1.404586 2.478744 14 C 2.841942 2.977828 5.883382 2.439915 3.839689 15 C 3.722844 3.833142 5.627498 2.924526 5.026131 16 C 1.734908 4.171242 7.186644 2.960339 4.268407 17 C 1.717318 6.247459 9.559902 5.020961 5.934642 18 C 2.539824 6.279063 8.838147 4.125271 5.348573 19 C 8.189675 11.526457 12.390632 8.038283 9.177401 20 C 3.984914 7.573031 9.564506 4.809243 6.059818 21 C 4.697546 8.641140 10.908770 6.126645 7.048383 22 C 6.072444 9.874132 11.725221 7.015915 7.959066 23 C 6.756165 10.156429 11.330980 6.817644 8.002535 24 C 6.293411 9.272304 10.045279 5.666681 7.148260 25 C 4.977409 7.950045 9.089053 4.528973 6.124875 26 C 5.239174 2.370000 3.619971 2.354333 2.965123 27 C 6.417301 3.621753 2.346177 2.648523 3.586746 28 C 7.575003 4.073153 1.342940 4.034293 4.586136 29 C 7.798831 3.615611 2.348723 4.944809 5.058114 30 C 6.864511 2.344488 3.606991 4.793426 4.635944 31 C 5.544793 1.354024 4.062263 3.677783 3.625373 32 H 8.055433 6.874040 6.616179 4.734964 3.122611 33 H 6.740215 3.350306 4.859114 4.240024 2.134729 34 H 4.178285 4.770297 5.748409 0.973895 3.188407 35 H 2.832374 2.247410 6.200616 3.357709 4.125568 36 H 2.453612 7.150197 10.637652 6.084833 6.860450 37 H 4.418694 8.629954 11.411651 6.620707 7.293346 38 H 6.772561 10.727961 12.766426 8.036199 8.807185 39 H 7.120587 9.732387 9.912214 5.856828 7.479641 40 H 4.917482 7.348254 8.092945 3.680324 5.627352 41 H 6.583890 4.512120 2.586751 2.260574 3.712738 42 H 8.831334 4.506442 2.587424 5.987543 6.020384 43 H 7.285816 2.556136 4.508085 5.759520 5.366999 44 H 4.098674 2.295472 6.130907 3.358864 2.079625 45 H 3.529450 3.834941 6.740128 2.709651 2.046467 46 H 4.207666 4.674049 5.549554 2.577545 5.130972 47 H 3.481251 4.402820 6.596444 3.916004 5.940208 48 H 4.618466 3.531907 4.883033 3.301496 5.219004 6 7 8 9 10 6 N 0.000000 7 N 2.259436 0.000000 8 N 4.467507 6.430998 0.000000 9 N 9.210448 11.319618 7.629435 0.000000 10 C 1.319448 1.359548 5.753961 10.011164 0.000000 11 C 2.202033 1.319829 5.654759 11.363070 2.088063 12 C 2.433303 3.601976 3.346692 10.005634 3.472866 13 C 3.282473 4.360856 2.971627 10.021019 4.255139 14 C 4.612444 5.855762 2.478248 10.050857 5.709090 15 C 5.705949 6.849768 3.165854 10.352903 6.718535 16 C 4.738633 6.421953 1.301283 8.886164 5.997800 17 C 6.084368 8.067067 2.308023 7.753382 7.401695 18 C 5.287635 7.390610 1.381198 6.860607 6.594260 19 C 8.282877 10.444680 6.488874 1.157755 9.165893 20 C 5.674367 7.901141 2.466496 5.386374 6.905565 21 C 6.588801 8.835745 3.731457 4.830820 7.784371 22 C 7.310657 9.564995 4.876844 3.507995 8.403550 23 C 7.224646 9.443914 5.082968 2.596138 8.223581 24 C 6.399743 8.573718 4.250911 3.509361 7.393425 25 C 5.568966 7.759880 2.869513 4.832948 6.689922 26 C 3.976912 4.259833 4.436870 11.379553 4.573539 27 C 4.320998 4.306295 5.221464 11.596949 4.646388 28 C 5.387463 4.840231 6.570015 12.926830 5.464675 29 C 6.080458 5.307414 7.226740 13.987765 6.147464 30 C 5.841403 5.265811 6.685381 13.815974 6.091835 31 C 4.856958 4.760615 5.348949 12.573867 5.353303 32 H 2.099287 2.151682 6.384169 9.741430 1.080617 33 H 3.230272 2.150024 6.130633 12.294063 3.149291 34 H 3.190332 4.946044 1.992926 8.186850 4.307766 35 H 5.108177 6.106431 3.321313 10.944770 6.144159 36 H 6.960342 8.966576 3.350568 7.705193 8.266800 37 H 6.957025 9.155401 4.068119 5.637015 8.178310 38 H 8.143649 10.381723 5.836377 3.486056 9.208775 39 H 6.654189 8.720071 4.893812 3.488674 7.525814 40 H 5.148920 7.230916 2.520485 5.649203 6.240002 41 H 4.116541 4.377960 4.991058 10.822779 4.448262 42 H 7.017476 6.014793 8.302020 14.998758 6.956369 43 H 6.638076 5.948003 7.431766 14.706475 6.866882 44 H 3.262373 3.974021 4.036031 10.907069 4.128519 45 H 2.515540 4.194998 2.729955 9.137083 3.751383 46 H 5.577336 6.861672 2.970014 9.615957 6.575625 47 H 6.620052 7.851579 3.465800 10.531961 7.695461 48 H 6.030035 6.830010 4.170769 11.311462 6.892553 11 12 13 14 15 11 C 0.000000 12 C 2.526413 0.000000 13 C 3.336737 1.550182 0.000000 14 C 4.755935 2.548195 1.560095 0.000000 15 C 5.825600 3.914263 2.550646 1.534570 0.000000 16 C 5.433582 2.956518 2.519174 1.506569 2.483372 17 C 7.214852 4.762131 4.811828 3.914145 4.678432 18 C 6.675232 4.354334 4.270407 3.670221 4.345487 19 C 10.402783 8.932990 8.941100 8.924369 9.256976 20 C 7.399210 5.332338 5.289477 4.937309 5.476973 21 C 8.387079 6.363847 6.525456 6.143696 6.766902 22 C 9.272542 7.444108 7.595863 7.343348 7.881173 23 C 9.273697 7.635717 7.631883 7.538371 7.920213 24 C 8.391333 6.804239 6.611813 6.601265 6.860680 25 C 7.408281 5.607072 5.354592 5.238257 5.549951 26 C 3.204776 2.506077 1.524014 2.531168 3.007792 27 C 3.583338 3.566837 2.536557 3.624308 3.677515 28 C 4.214248 4.696921 3.806825 4.769816 4.687223 29 C 4.522158 5.052529 4.347655 5.121680 5.141121 30 C 4.222866 4.367072 3.843070 4.414683 4.683454 31 C 3.567944 3.090504 2.553955 3.112060 3.645908 32 H 3.131400 4.458462 5.181041 6.614854 7.563660 33 H 1.081532 2.858699 3.532544 4.812651 5.838323 34 H 4.324114 2.636970 1.931241 2.519590 3.084219 35 H 4.883815 2.764757 2.165521 1.093113 2.160275 36 H 8.138387 5.719160 5.869886 4.950119 5.679418 37 H 8.622420 6.509331 6.806893 6.303770 7.044131 38 H 10.111113 8.303353 8.555683 8.274948 8.862701 39 H 8.646101 7.269821 6.961963 7.082066 7.203511 40 H 6.855286 5.127230 4.643034 4.613679 4.772066 41 H 3.888450 3.817226 2.738498 3.875724 3.821035 42 H 5.345706 6.097400 5.430558 6.173708 6.110701 43 H 4.880413 5.043741 4.688045 5.085006 5.400666 44 H 2.741080 1.091349 2.188403 2.813570 4.236920 45 H 3.313032 1.091519 2.178794 2.763844 4.187046 46 H 5.993644 4.196179 2.768342 2.164200 1.091893 47 H 6.786193 4.711615 3.502332 2.170245 1.092102 48 H 5.787618 4.240099 2.811004 2.172976 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.430506 0.000000 18 C 2.224390 1.366952 0.000000 19 C 7.737675 6.609305 5.702860 0.000000 20 C 3.595626 2.535445 1.474333 4.228620 0.000000 21 C 4.715900 3.025025 2.502061 3.721484 1.400838 22 C 5.972996 4.402799 3.774296 2.455129 2.420985 23 C 6.315707 5.196109 4.264488 1.438383 2.790237 24 C 5.539552 4.938721 3.764907 2.455571 2.420849 25 C 4.155303 3.758228 2.487028 3.722905 1.400202 26 C 3.861123 6.236640 5.760905 10.326375 6.780962 27 C 4.888097 7.255154 6.590129 10.607400 7.424436 28 C 6.138201 8.539916 7.940069 11.955631 8.805922 29 C 6.574883 8.973816 8.562792 12.977092 9.577955 30 C 5.853676 8.176845 7.947042 12.756037 9.094119 31 C 4.505371 6.811345 6.585169 11.494746 7.752887 32 H 6.791485 8.023569 7.124930 8.989448 7.228532 33 H 5.690028 7.597666 7.197941 11.302656 8.073250 34 H 2.501799 4.258031 3.241947 7.133181 3.840061 35 H 2.120579 4.257779 4.328133 9.804653 5.703381 36 H 3.489237 1.079806 2.209351 6.600900 2.935795 37 H 4.817849 2.736045 2.724512 4.588905 2.160428 38 H 6.862213 5.069692 4.649934 2.672548 3.405752 39 H 6.185135 5.878992 4.636405 2.673469 3.405617 40 H 3.775110 4.025952 2.684915 4.598627 2.150143 41 H 4.926978 7.184890 6.343634 9.876896 6.992782 42 H 7.640213 10.040625 9.641070 14.002761 10.651615 43 H 6.486627 8.715646 8.629459 13.628520 9.850489 44 H 3.345819 5.072077 4.942546 9.817785 6.063367 45 H 2.568694 3.920741 3.502515 8.052817 4.426537 46 H 2.756556 4.792604 4.176063 8.556723 5.070972 47 H 2.695763 4.495393 4.396868 9.427681 5.582217 48 H 3.437581 5.712043 5.400256 10.231775 6.522534 21 22 23 24 25 21 C 0.000000 22 C 1.385883 0.000000 23 C 2.407175 1.399836 0.000000 24 C 2.790785 2.428232 1.398875 0.000000 25 C 2.416713 2.791529 2.407696 1.387006 0.000000 26 C 8.040203 9.089684 9.054215 7.962257 6.746579 27 C 8.744285 9.663765 9.432260 8.226983 7.133465 28 C 10.126135 11.049843 10.801154 9.577800 8.504433 29 C 10.856961 11.879701 11.760002 10.595182 9.441790 30 C 10.304921 11.424782 11.466188 10.397500 9.158847 31 C 8.941373 10.082162 10.178738 9.158662 7.890967 32 H 8.024412 8.477904 8.189316 7.405002 6.890382 33 H 9.084807 10.057577 10.121120 9.225828 8.160842 34 H 5.163107 6.048302 5.879601 4.763756 3.583318 35 H 6.797389 8.069202 8.395180 7.546371 6.170186 36 H 2.925306 4.245392 5.260568 5.278122 4.281928 37 H 1.084745 2.136064 3.387134 3.875306 3.403209 38 H 2.149776 1.084038 2.156028 3.408499 3.875519 39 H 3.874895 3.408680 2.155112 1.084139 2.150696 40 H 3.396988 3.875301 3.392596 2.145794 1.083808 41 H 8.334043 9.138902 8.773636 7.513265 6.520916 42 H 11.936423 12.949655 12.804040 11.619963 10.486652 43 H 11.010836 12.182725 12.310056 11.290718 10.020115 44 H 7.008476 8.169347 8.490316 7.734041 6.499426 45 H 5.360575 6.452800 6.740478 6.028669 4.845765 46 H 6.428038 7.413607 7.282962 6.127157 4.895669 47 H 6.782299 7.935518 8.076691 7.110388 5.798212 48 H 7.827200 8.928113 8.918037 7.807115 6.525110 26 27 28 29 30 26 C 0.000000 27 C 1.394240 0.000000 28 C 2.403732 1.386489 0.000000 29 C 2.824028 2.432234 1.385578 0.000000 30 C 2.444175 2.791789 2.382658 1.391300 0.000000 31 C 1.394826 2.381635 2.719342 2.393086 1.384673 32 H 5.543026 5.474077 6.261358 7.035020 7.089108 33 H 3.036470 3.517009 3.884988 3.871827 3.430882 34 H 3.200279 3.616278 5.002355 5.883882 5.639571 35 H 2.741491 4.021050 4.968671 5.019919 4.064125 36 H 7.287567 8.329014 9.607222 10.007551 9.164026 37 H 8.326215 9.168886 10.532449 11.146927 10.471231 38 H 10.063007 10.682005 12.068166 12.866473 12.364936 39 H 8.200683 8.283537 9.586707 10.698714 10.641095 40 H 5.938141 6.209403 7.561029 8.550541 8.360702 41 H 2.150425 1.082301 2.147276 3.406016 3.873935 42 H 3.906999 3.405393 2.144715 1.083285 2.166225 43 H 3.409931 3.874776 3.381325 2.166746 1.083620 44 H 2.742263 3.984515 4.910800 4.961977 4.029145 45 H 3.457011 4.471160 5.687994 6.112207 5.415663 46 H 3.348956 3.697329 4.805086 5.521485 5.294153 47 H 4.008719 4.732889 5.659866 5.993606 5.438783 48 H 2.668500 3.178803 3.941371 4.285188 3.915880 31 32 33 34 35 31 C 0.000000 32 H 6.390552 0.000000 33 H 2.976937 4.164182 0.000000 34 H 4.435300 4.935822 4.902733 0.000000 35 H 2.794655 7.125467 4.729916 3.523468 0.000000 36 H 7.802808 8.843830 8.523899 5.298186 5.200711 37 H 9.089498 8.488336 9.250755 5.691478 6.803662 38 H 11.008922 9.244576 10.898123 7.071832 8.938407 39 H 9.474474 7.442316 9.510530 5.043404 8.089877 40 H 7.148828 6.500120 7.573105 2.793542 5.628775 41 H 3.371706 5.128554 4.099573 3.183839 4.515523 42 H 3.388305 7.795268 4.633696 6.936652 6.026977 43 H 2.134287 7.883924 3.951823 6.557443 4.531979 44 H 2.795348 5.164101 2.702442 3.626452 2.584992 45 H 4.097584 4.598653 3.802110 2.520168 3.093623 46 H 4.290960 7.310126 6.168642 2.635883 3.062730 47 H 4.444132 8.540093 6.761327 3.908410 2.515931 48 H 3.115138 7.776169 5.645085 3.734372 2.484251 36 37 38 39 40 36 H 0.000000 37 H 2.306711 0.000000 38 H 4.710274 2.465117 0.000000 39 H 6.292424 4.959377 4.300766 0.000000 40 H 4.751237 4.297281 4.959308 2.480141 0.000000 41 H 8.261648 8.871447 10.180156 7.465033 5.549341 42 H 11.069773 12.230033 13.940686 11.684690 9.576141 43 H 9.650739 11.091220 13.089509 11.588740 9.266467 44 H 5.958714 7.006275 8.971506 8.263281 6.072158 45 H 4.827132 5.468341 7.273891 6.601666 4.537835 46 H 5.805611 6.863739 8.441279 6.355225 4.010081 47 H 5.388912 6.971308 8.869615 7.526868 5.131518 48 H 6.710849 8.106693 9.920161 8.073004 5.681821 41 42 43 44 45 41 H 0.000000 42 H 4.286757 0.000000 43 H 4.957034 2.529859 0.000000 44 H 4.478240 5.959097 4.501278 0.000000 45 H 4.551941 7.167478 6.064134 1.778541 0.000000 46 H 3.525832 6.485076 6.130902 4.755642 4.374289 47 H 4.898056 6.914749 6.023521 4.919852 4.847039 48 H 3.518139 5.188320 4.627509 4.444285 4.750464 46 47 48 46 H 0.000000 47 H 1.776663 0.000000 48 H 1.775758 1.773127 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): 0.2362246 0.0722621 0.0650350 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 3126.9325504090 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.86D-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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2915 2799. Error on total polarization charges = 0.01739 SCF Done: E(RM062X) = -1795.32873204 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0032 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 0.13126037D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2915 2799. 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 8 New state 4 was old state 7 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 26 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 19 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 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 170 NMult 160 NNew 10 Iteration 10 Dimension 178 NMult 170 NNew 8 Iteration 11 Dimension 184 NMult 178 NNew 6 Iteration 12 Dimension 186 NMult 184 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 -1.9178 1.0887 -1.5211 7.1768 0.7964 2 -0.0139 -0.2178 0.7022 0.5407 0.0655 3 0.1957 -0.6613 1.1542 1.8078 0.2335 4 -0.0862 -0.0908 0.0938 0.0245 0.0032 5 -0.0601 -0.0703 0.3130 0.1065 0.0147 6 0.0564 0.1144 0.0031 0.0163 0.0023 7 0.9622 -0.5020 -0.2270 1.2294 0.1768 8 0.0469 -0.2344 1.1104 1.2902 0.1877 9 -0.6780 -0.0358 0.9005 1.2719 0.1883 10 0.1592 -0.1575 0.4672 0.2684 0.0405 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3318 -0.1881 0.2628 0.2146 0.8593 2 0.0033 0.0414 -0.1324 0.0193 0.0707 3 -0.0380 0.1341 -0.2350 0.0746 0.2568 4 0.0192 0.0177 -0.0182 0.0010 0.0035 5 0.0133 0.0160 -0.0672 0.0049 0.0159 6 -0.0122 -0.0248 -0.0003 0.0008 0.0024 7 -0.2155 0.1138 0.0513 0.0620 0.1917 8 -0.0108 0.0516 -0.2528 0.0667 0.2038 9 0.1565 0.0088 -0.2079 0.0678 0.2036 10 -0.0366 0.0372 -0.1104 0.0149 0.0440 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.2184 5.2692 -3.9855 2 -2.4299 -0.4502 -0.2187 3 -5.2490 -1.2883 0.3511 4 -0.8654 -1.0066 -0.7957 5 -0.4403 -0.0516 0.6046 6 0.3160 0.1872 -0.2908 7 -1.4769 -4.4765 2.3936 8 -4.0359 0.2386 -0.0005 9 -2.3039 3.0529 -2.1332 10 -2.1999 -0.8418 0.5322 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0433 -4.5813 8.8840 3.7975 5.9283 -0.0261 2 -0.1907 1.1928 -3.7175 0.1838 -0.1282 -1.1907 3 -0.9942 4.1385 -3.6194 -0.1773 -0.5573 -2.5462 4 -0.6841 0.0212 -1.4743 0.9792 -0.4134 0.9692 5 0.1255 0.4566 -2.0329 0.3599 0.1128 -0.7353 6 -0.0633 -0.7843 -0.2834 -0.2493 -0.1195 -0.0743 7 -0.5594 2.7051 2.0731 -2.2636 -3.6907 2.3813 8 -0.3723 1.2600 -7.8958 0.0957 -0.6280 -2.0910 9 0.0856 0.7215 -6.1224 1.8590 2.1990 -3.0023 10 -0.0539 0.9869 -1.2573 -0.6849 -0.3510 -1.7322 <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 1 158.3894 19.5580 -73.4041 34.8477 89.66 2 -16.9582 80.4407 -54.6095 2.9577 89.62 3 -253.3813 313.4987 -264.2753 -68.0526 92.17 4 -25.0685 62.2112 -109.1650 -24.0074 113.81 5 -114.8103 -54.6571 8.3583 -53.7031 153.79 6 -12.4726 -4.9095 -10.7806 -9.3876 130.42 7 -135.7128 71.9996 -161.1219 -74.9450 92.99 8 33.5240 146.6873 1.4548 60.5554 86.92 9 102.8302 -0.5002 248.0056 116.7785 84.46 10 -2.2016 14.7630 -42.6688 -10.0358 91.87 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 8433.4268 -4056.5163 -4287.0865 29.9413 2 -23.8465 -69.3172 108.6129 5.1497 3 726.5651 -602.4684 -286.5877 -54.1637 4 -52.7717 -64.6271 52.7507 -21.5493 5 -18.7242 -2.5660 -133.8090 -51.6998 6 -12.6024 -15.1366 0.6300 -9.0363 7 1004.9769 -1589.0826 384.1860 -66.6399 8 133.9672 39.5445 0.4020 57.9712 9 -1104.6609 77.3616 1358.4728 110.3912 10 247.6136 -93.7606 -175.8548 -7.3339 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6363 -0.2048 -0.3998 1.2409 0.8273 2 -0.0000 -0.0090 -0.0930 0.1021 0.0680 3 -0.0074 -0.0887 -0.2712 0.3673 0.2449 4 -0.0017 -0.0016 -0.0017 0.0050 0.0033 5 -0.0008 -0.0011 -0.0210 0.0230 0.0153 6 -0.0007 -0.0028 -0.0000 0.0035 0.0024 7 -0.2074 -0.0571 -0.0116 0.2761 0.1841 8 -0.0005 -0.0121 -0.2808 0.2934 0.1956 9 -0.1061 -0.0003 -0.1872 0.2937 0.1958 10 -0.0058 -0.0059 -0.0516 0.0633 0.0422 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5293 eV 273.74 nm f=0.7964 =0.000 113 -> 114 0.69049 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16228297 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 4.9441 eV 250.77 nm f=0.0655 =0.000 109 -> 114 0.45751 113 -> 115 0.41904 113 -> 116 -0.16434 113 -> 117 0.11327 113 -> 119 -0.15362 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2720 eV 235.17 nm f=0.2335 =0.000 109 -> 114 -0.22309 110 -> 124 -0.11794 112 -> 115 -0.17116 112 -> 116 -0.36360 113 -> 115 0.36916 113 -> 119 0.22983 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3177 eV 233.15 nm f=0.0032 =0.000 109 -> 114 -0.19385 110 -> 121 0.10075 110 -> 124 0.14900 112 -> 115 0.20213 112 -> 116 0.39477 113 -> 115 0.29657 113 -> 116 -0.12540 113 -> 119 0.22630 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6511 eV 219.40 nm f=0.0147 =0.000 106 -> 114 0.14382 106 -> 115 0.26248 106 -> 119 0.16497 107 -> 114 0.11332 107 -> 115 0.17414 107 -> 119 0.11329 113 -> 118 0.22862 113 -> 122 -0.12847 113 -> 123 -0.14228 113 -> 125 0.16624 113 -> 130 -0.17050 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7415 eV 215.95 nm f=0.0023 =0.000 106 -> 114 -0.14436 106 -> 115 -0.25626 106 -> 119 -0.16238 107 -> 115 -0.17694 107 -> 119 -0.10700 113 -> 117 0.13609 113 -> 118 0.24959 113 -> 122 -0.13317 113 -> 123 -0.15287 113 -> 125 0.17302 113 -> 130 -0.15560 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8694 eV 211.24 nm f=0.1768 =0.000 108 -> 114 0.22984 109 -> 114 -0.30907 110 -> 114 0.15122 112 -> 114 -0.13134 113 -> 115 0.11886 113 -> 117 0.35539 113 -> 119 -0.31105 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9369 eV 208.84 nm f=0.1877 =0.000 104 -> 115 0.11371 107 -> 114 0.10080 108 -> 114 0.39992 109 -> 114 0.12575 110 -> 114 0.19366 111 -> 114 0.10900 112 -> 114 -0.25568 113 -> 117 -0.29584 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0421 eV 205.20 nm f=0.1883 =0.000 109 -> 114 0.21603 112 -> 114 -0.12066 113 -> 116 0.29393 113 -> 117 0.29695 113 -> 118 0.15881 113 -> 119 0.27352 113 -> 120 0.11595 113 -> 122 0.11311 113 -> 130 0.15313 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1513 eV 201.56 nm f=0.0405 =0.000 110 -> 115 0.20357 110 -> 116 0.35509 112 -> 115 -0.11375 112 -> 119 -0.12125 112 -> 121 -0.22515 112 -> 123 0.17724 112 -> 124 -0.31300 113 -> 116 0.10271 113 -> 121 0.10196 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95297 -25.27481 -25.26541 -19.63451 -14.84588 Alpha occ. eigenvalues -- -14.78389 -14.77599 -14.76514 -14.74966 -10.64679 Alpha occ. eigenvalues -- -10.64300 -10.63699 -10.63339 -10.61519 -10.60444 Alpha occ. eigenvalues -- -10.59950 -10.59930 -10.59557 -10.59287 -10.59156 Alpha occ. eigenvalues -- -10.58586 -10.58198 -10.57954 -10.57657 -10.57586 Alpha occ. eigenvalues -- -10.57179 -10.56945 -10.56923 -10.56647 -10.56634 Alpha occ. eigenvalues -- -10.54011 -8.31766 -6.23821 -6.23613 -6.23424 Alpha occ. eigenvalues -- -1.39271 -1.38547 -1.21066 -1.17357 -1.10360 Alpha occ. eigenvalues -- -1.03368 -1.02291 -0.99747 -0.99590 -0.95896 Alpha occ. eigenvalues -- -0.93754 -0.91717 -0.90971 -0.88569 -0.87415 Alpha occ. eigenvalues -- -0.86897 -0.84708 -0.83364 -0.77565 -0.75677 Alpha occ. eigenvalues -- -0.74084 -0.73732 -0.72379 -0.71994 -0.70490 Alpha occ. eigenvalues -- -0.68860 -0.68205 -0.65348 -0.64929 -0.64206 Alpha occ. eigenvalues -- -0.63407 -0.62665 -0.61442 -0.60628 -0.59249 Alpha occ. eigenvalues -- -0.58809 -0.57966 -0.57884 -0.56263 -0.55380 Alpha occ. eigenvalues -- -0.54922 -0.54131 -0.54047 -0.53172 -0.52488 Alpha occ. eigenvalues -- -0.51647 -0.51505 -0.51279 -0.50586 -0.50087 Alpha occ. eigenvalues -- -0.49395 -0.48717 -0.48358 -0.48199 -0.47605 Alpha occ. eigenvalues -- -0.46311 -0.45990 -0.45306 -0.44767 -0.44318 Alpha occ. eigenvalues -- -0.43986 -0.43349 -0.43004 -0.42352 -0.41834 Alpha occ. eigenvalues -- -0.41511 -0.41126 -0.38362 -0.36548 -0.36468 Alpha occ. eigenvalues -- -0.36290 -0.35866 -0.35251 -0.33617 -0.33194 Alpha occ. eigenvalues -- -0.32661 -0.31111 -0.29162 Alpha virt. eigenvalues -- -0.04865 -0.01679 -0.00970 -0.00807 -0.00177 Alpha virt. eigenvalues -- 0.00120 0.00294 0.00614 0.00948 0.01118 Alpha virt. eigenvalues -- 0.01285 0.01842 0.02277 0.02513 0.02600 Alpha virt. eigenvalues -- 0.02796 0.03154 0.03432 0.03770 0.04059 Alpha virt. eigenvalues -- 0.04432 0.04566 0.04885 0.05227 0.05519 Alpha virt. eigenvalues -- 0.05577 0.05834 0.05956 0.06187 0.06721 Alpha virt. eigenvalues -- 0.06924 0.07425 0.07716 0.08012 0.08103 Alpha virt. eigenvalues -- 0.08207 0.08554 0.09075 0.09211 0.09637 Alpha virt. eigenvalues -- 0.09970 0.10319 0.10547 0.10678 0.10861 Alpha virt. eigenvalues -- 0.11095 0.11383 0.11551 0.11717 0.12062 Alpha virt. eigenvalues -- 0.12340 0.12514 0.12557 0.12760 0.12911 Alpha virt. eigenvalues -- 0.13067 0.13269 0.13459 0.13615 0.13818 Alpha virt. eigenvalues -- 0.13876 0.14190 0.14193 0.14552 0.14829 Alpha virt. eigenvalues -- 0.14978 0.15129 0.15225 0.15380 0.15782 Alpha virt. eigenvalues -- 0.15976 0.16182 0.16498 0.16779 0.16831 Alpha virt. eigenvalues -- 0.16883 0.17270 0.17349 0.17676 0.17987 Alpha virt. eigenvalues -- 0.18221 0.18398 0.18548 0.18896 0.19043 Alpha virt. eigenvalues -- 0.19068 0.19425 0.19529 0.19740 0.20021 Alpha virt. eigenvalues -- 0.20378 0.20534 0.20693 0.21316 0.21413 Alpha virt. eigenvalues -- 0.21599 0.21663 0.21828 0.22277 0.22438 Alpha virt. eigenvalues -- 0.22599 0.22656 0.23195 0.23516 0.23613 Alpha virt. eigenvalues -- 0.24146 0.24194 0.24363 0.24717 0.25130 Alpha virt. eigenvalues -- 0.25360 0.25610 0.25682 0.25926 0.26355 Alpha virt. eigenvalues -- 0.26438 0.26630 0.26779 0.26899 0.27095 Alpha virt. eigenvalues -- 0.27140 0.27537 0.27856 0.27957 0.28234 Alpha virt. eigenvalues -- 0.28297 0.28345 0.28571 0.28875 0.29291 Alpha virt. eigenvalues -- 0.29481 0.29618 0.29743 0.29873 0.30131 Alpha virt. eigenvalues -- 0.30617 0.30672 0.30709 0.30884 0.31183 Alpha virt. eigenvalues -- 0.31329 0.31671 0.32156 0.32275 0.32439 Alpha virt. eigenvalues -- 0.32589 0.33222 0.33394 0.33661 0.33822 Alpha virt. eigenvalues -- 0.34487 0.34601 0.34855 0.35002 0.35332 Alpha virt. eigenvalues -- 0.35566 0.35950 0.36061 0.36554 0.36801 Alpha virt. eigenvalues -- 0.36982 0.37298 0.37583 0.38057 0.38185 Alpha virt. eigenvalues -- 0.38611 0.39136 0.39430 0.39614 0.40106 Alpha virt. eigenvalues -- 0.40377 0.40584 0.40924 0.41723 0.41845 Alpha virt. eigenvalues -- 0.42178 0.42563 0.42656 0.43139 0.43351 Alpha virt. eigenvalues -- 0.43698 0.43925 0.44123 0.44504 0.44734 Alpha virt. eigenvalues -- 0.44998 0.45368 0.46028 0.46616 0.46953 Alpha virt. eigenvalues -- 0.47159 0.47213 0.47796 0.48047 0.48546 Alpha virt. eigenvalues -- 0.48715 0.49115 0.49422 0.49637 0.49995 Alpha virt. eigenvalues -- 0.50252 0.50415 0.50992 0.51264 0.51579 Alpha virt. eigenvalues -- 0.51855 0.51988 0.52448 0.52507 0.53301 Alpha virt. eigenvalues -- 0.53397 0.53939 0.53970 0.54463 0.54938 Alpha virt. eigenvalues -- 0.55418 0.55878 0.56163 0.56510 0.56871 Alpha virt. eigenvalues -- 0.57532 0.57560 0.58351 0.58372 0.58716 Alpha virt. eigenvalues -- 0.58928 0.59284 0.60163 0.60341 0.60668 Alpha virt. eigenvalues -- 0.61143 0.61504 0.61894 0.61978 0.62132 Alpha virt. eigenvalues -- 0.62567 0.63076 0.63277 0.63837 0.64078 Alpha virt. eigenvalues -- 0.64456 0.64775 0.64987 0.65808 0.65868 Alpha virt. eigenvalues -- 0.65986 0.66360 0.66562 0.67110 0.67303 Alpha virt. eigenvalues -- 0.67855 0.68148 0.68236 0.68625 0.69086 Alpha virt. eigenvalues -- 0.69235 0.69495 0.69896 0.70304 0.70399 Alpha virt. eigenvalues -- 0.70637 0.70856 0.71619 0.71685 0.72187 Alpha virt. eigenvalues -- 0.72542 0.72954 0.73378 0.73594 0.74242 Alpha virt. eigenvalues -- 0.74358 0.75091 0.75415 0.75596 0.75899 Alpha virt. eigenvalues -- 0.76049 0.76469 0.76607 0.76905 0.77008 Alpha virt. eigenvalues -- 0.77350 0.77751 0.78225 0.78565 0.78652 Alpha virt. eigenvalues -- 0.78738 0.79083 0.79765 0.79934 0.80171 Alpha virt. eigenvalues -- 0.80424 0.80964 0.81326 0.81968 0.82033 Alpha virt. eigenvalues -- 0.82310 0.82651 0.82974 0.83365 0.83557 Alpha virt. eigenvalues -- 0.83744 0.84313 0.84499 0.84887 0.85300 Alpha virt. eigenvalues -- 0.85489 0.85924 0.86391 0.86543 0.86725 Alpha virt. eigenvalues -- 0.87332 0.87616 0.88146 0.88301 0.88803 Alpha virt. eigenvalues -- 0.89384 0.89861 0.89990 0.90453 0.90693 Alpha virt. eigenvalues -- 0.90742 0.91471 0.91668 0.91866 0.91976 Alpha virt. eigenvalues -- 0.92342 0.92660 0.92856 0.93096 0.93668 Alpha virt. eigenvalues -- 0.93851 0.94092 0.94603 0.94876 0.95528 Alpha virt. eigenvalues -- 0.95583 0.95882 0.96419 0.96895 0.96982 Alpha virt. eigenvalues -- 0.97351 0.97958 0.98116 0.98252 0.98769 Alpha virt. eigenvalues -- 0.99314 0.99666 1.00098 1.00269 1.00452 Alpha virt. eigenvalues -- 1.00949 1.01054 1.01764 1.02068 1.02329 Alpha virt. eigenvalues -- 1.02756 1.03177 1.03380 1.03695 1.04263 Alpha virt. eigenvalues -- 1.04752 1.05244 1.05548 1.05801 1.06175 Alpha virt. eigenvalues -- 1.07079 1.07606 1.07781 1.08132 1.08531 Alpha virt. eigenvalues -- 1.08858 1.09462 1.09620 1.09893 1.10639 Alpha virt. eigenvalues -- 1.11605 1.12052 1.12663 1.13021 1.13334 Alpha virt. eigenvalues -- 1.13793 1.14188 1.14479 1.15080 1.15286 Alpha virt. eigenvalues -- 1.15757 1.16804 1.17553 1.18271 1.18586 Alpha virt. eigenvalues -- 1.19097 1.19596 1.20038 1.20340 1.21144 Alpha virt. eigenvalues -- 1.21183 1.21690 1.22137 1.22566 1.23183 Alpha virt. eigenvalues -- 1.24042 1.24330 1.24554 1.24983 1.25447 Alpha virt. eigenvalues -- 1.26032 1.26680 1.27278 1.27899 1.28014 Alpha virt. eigenvalues -- 1.28787 1.29256 1.29969 1.30188 1.31118 Alpha virt. eigenvalues -- 1.31795 1.32309 1.32697 1.33514 1.33930 Alpha virt. eigenvalues -- 1.34350 1.35238 1.36381 1.36531 1.36893 Alpha virt. eigenvalues -- 1.37420 1.38121 1.38393 1.38871 1.39370 Alpha virt. eigenvalues -- 1.40029 1.41339 1.41942 1.42390 1.42639 Alpha virt. eigenvalues -- 1.42961 1.43952 1.44158 1.45049 1.45338 Alpha virt. eigenvalues -- 1.45506 1.46755 1.47105 1.47322 1.47408 Alpha virt. eigenvalues -- 1.48640 1.48892 1.49383 1.50240 1.50362 Alpha virt. eigenvalues -- 1.50805 1.51644 1.52051 1.52392 1.52488 Alpha virt. eigenvalues -- 1.53407 1.54479 1.54682 1.54836 1.55871 Alpha virt. eigenvalues -- 1.56428 1.56840 1.57927 1.58970 1.59542 Alpha virt. eigenvalues -- 1.60075 1.60290 1.61074 1.61114 1.62846 Alpha virt. eigenvalues -- 1.63338 1.63910 1.64964 1.66106 1.66805 Alpha virt. eigenvalues -- 1.67358 1.68030 1.69630 1.70073 1.70216 Alpha virt. eigenvalues -- 1.70853 1.71659 1.72257 1.73312 1.74390 Alpha virt. eigenvalues -- 1.74616 1.75518 1.75690 1.76396 1.76769 Alpha virt. eigenvalues -- 1.78077 1.79085 1.80187 1.80601 1.81537 Alpha virt. eigenvalues -- 1.81944 1.82252 1.82871 1.83930 1.84514 Alpha virt. eigenvalues -- 1.85715 1.86529 1.87292 1.88731 1.89494 Alpha virt. eigenvalues -- 1.90098 1.90548 1.91315 1.91424 1.92775 Alpha virt. eigenvalues -- 1.93176 1.93852 1.95325 1.96411 1.98178 Alpha virt. eigenvalues -- 1.99382 1.99747 2.01021 2.01940 2.02514 Alpha virt. eigenvalues -- 2.02604 2.03664 2.04435 2.04656 2.06661 Alpha virt. eigenvalues -- 2.07140 2.07545 2.07958 2.08406 2.09569 Alpha virt. eigenvalues -- 2.10778 2.11336 2.12514 2.13354 2.13724 Alpha virt. eigenvalues -- 2.14086 2.15380 2.17344 2.17949 2.18102 Alpha virt. eigenvalues -- 2.19134 2.19364 2.20528 2.20993 2.23314 Alpha virt. eigenvalues -- 2.23849 2.25625 2.26645 2.27226 2.28990 Alpha virt. eigenvalues -- 2.29520 2.31701 2.32068 2.32405 2.34025 Alpha virt. eigenvalues -- 2.34732 2.35614 2.37171 2.37935 2.39167 Alpha virt. eigenvalues -- 2.39843 2.40851 2.42413 2.42639 2.43286 Alpha virt. eigenvalues -- 2.44856 2.46632 2.46969 2.47316 2.48661 Alpha virt. eigenvalues -- 2.48826 2.50770 2.52494 2.53055 2.54177 Alpha virt. eigenvalues -- 2.54368 2.55911 2.56470 2.57376 2.57970 Alpha virt. eigenvalues -- 2.58670 2.60233 2.61022 2.62314 2.62824 Alpha virt. eigenvalues -- 2.65578 2.66393 2.67037 2.69076 2.70168 Alpha virt. eigenvalues -- 2.70401 2.71606 2.72275 2.75245 2.75971 Alpha virt. eigenvalues -- 2.79295 2.80478 2.83226 2.84337 2.86676 Alpha virt. eigenvalues -- 2.88551 2.89039 2.90278 2.90759 2.92629 Alpha virt. eigenvalues -- 2.93269 2.93781 2.94059 2.94904 2.95231 Alpha virt. eigenvalues -- 2.95546 2.96248 2.97838 2.98059 2.99452 Alpha virt. eigenvalues -- 2.99667 3.00006 3.00633 3.01734 3.02459 Alpha virt. eigenvalues -- 3.04410 3.05416 3.05634 3.07021 3.07260 Alpha virt. eigenvalues -- 3.08813 3.09742 3.10886 3.11624 3.12297 Alpha virt. eigenvalues -- 3.13310 3.14013 3.15168 3.15406 3.16311 Alpha virt. eigenvalues -- 3.17231 3.17757 3.18877 3.19637 3.20298 Alpha virt. eigenvalues -- 3.21175 3.23232 3.23425 3.24278 3.24571 Alpha virt. eigenvalues -- 3.25533 3.26510 3.27962 3.28393 3.28925 Alpha virt. eigenvalues -- 3.30461 3.30878 3.31218 3.32570 3.33432 Alpha virt. eigenvalues -- 3.34491 3.34850 3.35178 3.36171 3.36754 Alpha virt. eigenvalues -- 3.37409 3.37930 3.39254 3.39891 3.40609 Alpha virt. eigenvalues -- 3.40652 3.41428 3.41600 3.41937 3.42305 Alpha virt. eigenvalues -- 3.43063 3.43744 3.45320 3.45460 3.46416 Alpha virt. eigenvalues -- 3.46494 3.46921 3.47495 3.48291 3.49022 Alpha virt. eigenvalues -- 3.49382 3.49882 3.50480 3.51093 3.51608 Alpha virt. eigenvalues -- 3.51862 3.53020 3.53590 3.54715 3.55030 Alpha virt. eigenvalues -- 3.55582 3.56203 3.56661 3.57327 3.58567 Alpha virt. eigenvalues -- 3.59005 3.59402 3.59921 3.60233 3.60661 Alpha virt. eigenvalues -- 3.60875 3.61460 3.61885 3.62537 3.63224 Alpha virt. eigenvalues -- 3.63606 3.63736 3.64192 3.65000 3.65372 Alpha virt. eigenvalues -- 3.66100 3.66572 3.67166 3.68202 3.68531 Alpha virt. eigenvalues -- 3.69072 3.69597 3.70247 3.70659 3.71593 Alpha virt. eigenvalues -- 3.72364 3.72692 3.72852 3.73403 3.74120 Alpha virt. eigenvalues -- 3.74412 3.75864 3.76467 3.77275 3.77800 Alpha virt. eigenvalues -- 3.78446 3.78612 3.80575 3.81174 3.81949 Alpha virt. eigenvalues -- 3.82408 3.83641 3.84933 3.85800 3.86643 Alpha virt. eigenvalues -- 3.86919 3.88118 3.88558 3.89276 3.89632 Alpha virt. eigenvalues -- 3.90635 3.91027 3.92380 3.93096 3.94172 Alpha virt. eigenvalues -- 3.94304 3.96306 3.97512 3.98823 4.00355 Alpha virt. eigenvalues -- 4.01475 4.02980 4.03554 4.04184 4.05631 Alpha virt. eigenvalues -- 4.06673 4.06951 4.07392 4.08096 4.08711 Alpha virt. eigenvalues -- 4.09395 4.09988 4.11911 4.13575 4.13961 Alpha virt. eigenvalues -- 4.14369 4.14711 4.15573 4.16985 4.17985 Alpha virt. eigenvalues -- 4.18191 4.20774 4.21127 4.22264 4.22951 Alpha virt. eigenvalues -- 4.25517 4.26595 4.32751 4.33937 4.35079 Alpha virt. eigenvalues -- 4.36266 4.39686 4.43125 4.43838 4.50868 Alpha virt. eigenvalues -- 4.52756 4.53084 4.56036 4.56933 4.59604 Alpha virt. eigenvalues -- 4.67547 4.68653 4.71514 4.80020 4.80468 Alpha virt. eigenvalues -- 4.81103 4.81884 4.82126 4.88437 4.89960 Alpha virt. eigenvalues -- 4.90415 4.95157 4.98088 5.00983 5.03542 Alpha virt. eigenvalues -- 5.04183 5.05856 5.09203 5.09500 5.09874 Alpha virt. eigenvalues -- 5.11189 5.13015 5.14270 5.16114 5.16669 Alpha virt. eigenvalues -- 5.20064 5.21583 5.24845 5.27670 5.28684 Alpha virt. eigenvalues -- 5.32399 5.33711 5.37945 5.44164 5.45664 Alpha virt. eigenvalues -- 5.49093 5.53115 5.60682 5.62189 5.71123 Alpha virt. eigenvalues -- 5.78242 5.78974 5.94254 6.04561 6.50797 Alpha virt. eigenvalues -- 6.58403 6.65434 6.76947 6.91586 6.98162 Alpha virt. eigenvalues -- 6.99215 7.11239 7.15918 7.26016 7.48489 Alpha virt. eigenvalues -- 8.15079 8.16026 8.16619 8.19382 8.20373 Alpha virt. eigenvalues -- 8.24365 8.24508 8.25153 8.27488 8.28244 Alpha virt. eigenvalues -- 8.29448 8.30297 8.30401 8.32031 8.32553 Alpha virt. eigenvalues -- 8.35104 8.37498 8.38289 8.39634 8.39970 Alpha virt. eigenvalues -- 8.40377 8.41061 8.42972 8.43789 8.44324 Alpha virt. eigenvalues -- 8.45414 8.46104 8.47754 8.48642 8.50450 Alpha virt. eigenvalues -- 8.54538 8.54852 8.56158 8.57849 8.60854 Alpha virt. eigenvalues -- 8.62313 8.63606 8.64132 8.65836 8.67511 Alpha virt. eigenvalues -- 8.68638 8.69080 8.71086 8.72559 8.72875 Alpha virt. eigenvalues -- 8.75556 8.77804 8.79684 8.81808 8.84373 Alpha virt. eigenvalues -- 8.88472 8.90787 9.10223 9.16881 9.20605 Alpha virt. eigenvalues -- 9.22783 9.26477 9.29339 9.50916 9.58442 Alpha virt. eigenvalues -- 9.75257 9.79709 17.53895 17.93170 18.04098 Alpha virt. eigenvalues -- 23.79224 23.82592 23.94313 23.99786 24.06343 Alpha virt. eigenvalues -- 24.08594 24.10265 24.11117 24.11834 24.13957 Alpha virt. eigenvalues -- 24.14931 24.15394 24.16805 24.18718 24.21903 Alpha virt. eigenvalues -- 24.24080 24.25828 24.26709 24.27859 24.32346 Alpha virt. eigenvalues -- 24.33074 24.36671 35.71157 35.72509 35.82609 Alpha virt. eigenvalues -- 35.84139 35.96414 50.29092 67.00948 67.04859 Alpha virt. eigenvalues -- 189.68613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.320750 -0.005615 0.000005 0.018621 -0.013056 -0.005655 2 F -0.005615 9.228133 0.000172 -0.003867 -0.001982 -0.001882 3 F 0.000005 0.000172 9.304569 0.002682 0.000588 0.000139 4 O 0.018621 -0.003867 0.002682 8.225828 0.053192 -0.051855 5 N -0.013056 -0.001982 0.000588 0.053192 6.695866 -0.120190 6 N -0.005655 -0.001882 0.000139 -0.051855 -0.120190 7.304314 7 N 0.000453 -0.000446 0.001174 -0.004453 0.036682 -0.018887 8 N -0.295524 -0.000336 -0.000019 0.020231 -0.003646 0.002914 9 N 0.000048 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003971 -0.002319 0.001246 0.013128 -0.025348 0.263132 11 C -0.013467 -0.005591 -0.013907 -0.028457 0.207770 -0.220392 12 C 0.238927 -0.054431 0.000533 -0.009421 -0.370765 -0.243587 13 C -0.051023 -0.095780 -0.027635 0.282936 -0.141037 0.061479 14 C 0.232234 -0.021101 0.004941 -0.085248 0.016481 -0.061748 15 C -0.170861 -0.028839 -0.003109 0.079505 -0.009223 0.006842 16 C -0.799531 0.024543 0.000222 0.002441 0.012127 -0.032193 17 C -2.659988 -0.002971 -0.000002 -0.052073 0.013273 0.014485 18 C 2.122990 0.005224 0.000006 -0.004938 0.009162 -0.014437 19 C -0.013395 -0.000000 -0.000000 -0.000257 -0.000177 0.000130 20 C 0.276491 -0.000084 -0.000001 0.001259 -0.002717 0.003659 21 C -0.206840 -0.000054 -0.000000 -0.001044 -0.000355 0.002521 22 C -0.020613 -0.000004 -0.000000 0.001469 -0.000879 0.000900 23 C -0.030342 -0.000001 0.000000 0.000183 -0.000815 0.000290 24 C -0.042459 0.000003 0.000001 -0.003356 0.001650 -0.001848 25 C 0.285469 0.000159 -0.000001 0.024841 -0.002426 -0.008119 26 C -0.093259 -0.004874 -0.066819 -0.082600 0.031449 0.176839 27 C 0.023429 0.012797 -0.038546 -0.093803 0.132091 0.080137 28 C 0.018541 -0.006729 0.303545 0.045728 0.041026 -0.013358 29 C -0.006547 0.068840 -0.198509 0.030439 0.018733 0.016081 30 C -0.026836 -0.005942 0.035623 -0.001983 0.035469 -0.018391 31 C -0.104802 0.161558 0.011794 -0.031916 0.089482 0.007321 32 H 0.000267 -0.000051 -0.000036 0.000871 0.024346 -0.057347 33 H -0.000124 0.002509 -0.001965 -0.003534 -0.080957 0.002848 34 H 0.014605 -0.001576 0.000469 0.044567 -0.078160 0.102928 35 H -0.165272 0.015442 0.000098 -0.013203 -0.005266 -0.007519 36 H -0.201441 -0.000047 -0.000000 -0.000115 -0.000794 0.000624 37 H 0.010761 0.000003 0.000000 -0.000285 0.000299 -0.000239 38 H 0.000664 -0.000000 -0.000000 0.000023 0.000002 0.000016 39 H 0.000084 0.000000 0.000000 -0.000279 -0.000059 0.000339 40 H 0.003679 0.000053 -0.000010 0.006011 0.003689 -0.006570 41 H -0.001378 -0.001129 -0.021937 -0.003850 0.006457 -0.011010 42 H 0.000016 -0.001283 -0.011231 -0.000297 0.000029 -0.000177 43 H 0.000884 -0.018251 -0.000908 0.000023 -0.000955 0.000129 44 H -0.001671 0.000369 -0.000053 0.010267 0.018825 -0.009630 45 H -0.062122 -0.002622 0.000030 -0.020210 -0.069829 0.022584 46 H -0.002687 -0.001781 0.000579 -0.020552 -0.003373 0.002271 47 H 0.011937 0.000223 -0.000170 -0.001767 -0.000502 0.000167 48 H -0.000115 0.002591 -0.001408 0.009379 0.001467 -0.001241 7 8 9 10 11 12 1 S 0.000453 -0.295524 0.000048 0.003971 -0.013467 0.238927 2 F -0.000446 -0.000336 -0.000000 -0.002319 -0.005591 -0.054431 3 F 0.001174 -0.000019 0.000000 0.001246 -0.013907 0.000533 4 O -0.004453 0.020231 0.000000 0.013128 -0.028457 -0.009421 5 N 0.036682 -0.003646 0.000000 -0.025348 0.207770 -0.370765 6 N -0.018887 0.002914 0.000000 0.263132 -0.220392 -0.243587 7 N 6.877673 -0.000086 0.000000 0.285715 0.176357 0.067169 8 N -0.000086 7.022222 0.000024 0.001736 0.005056 0.161748 9 N 0.000000 0.000024 6.977981 0.000000 0.000000 -0.000001 10 C 0.285715 0.001736 0.000000 5.282398 -0.323114 -0.031157 11 C 0.176357 0.005056 0.000000 -0.323114 6.662503 -1.206724 12 C 0.067169 0.161748 -0.000001 -0.031157 -1.206724 14.504394 13 C -0.000141 0.104540 -0.000011 -0.049329 0.332425 -2.442628 14 C 0.007654 -0.366652 0.000020 -0.020501 -0.057726 0.738584 15 C 0.001328 0.138692 -0.000000 0.002605 -0.011183 -0.331406 16 C 0.003032 0.438508 -0.000129 -0.013517 0.015486 0.325374 17 C -0.000530 0.137069 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0.000045 18 C 0.027210 -0.010534 -0.007346 0.028985 0.000478 -0.000037 19 C 0.025128 -0.059265 -0.035899 0.014075 0.000017 0.000000 20 C -0.061138 0.052911 0.028982 -0.046179 -0.000868 -0.000002 21 C 0.351342 -0.022568 -0.005476 -0.021146 0.000182 0.000000 22 C -0.019919 0.290066 0.026656 -0.026135 -0.000087 0.000000 23 C -0.007783 0.032539 0.021570 -0.030844 -0.000246 -0.000000 24 C -0.008493 0.016144 0.318474 0.016556 -0.000281 -0.000000 25 C -0.000068 -0.008320 -0.056042 0.347329 -0.000229 -0.000009 26 C 0.001200 -0.000062 0.000064 0.006802 -0.010146 -0.006473 27 C 0.000359 -0.000018 0.000047 -0.002240 0.416959 0.020576 28 C 0.000011 -0.000000 -0.000004 -0.000453 -0.088881 -0.054585 29 C 0.000003 0.000000 0.000003 -0.000103 -0.034015 0.334490 30 C 0.000016 -0.000001 -0.000001 0.000117 0.015456 -0.022371 31 C 0.000141 -0.000008 0.000014 0.001272 0.014409 0.000086 32 H -0.000022 0.000006 -0.000004 -0.000089 -0.000497 0.000003 33 H -0.000005 0.000000 0.000004 -0.000142 -0.001606 0.000079 34 H -0.000867 0.000132 0.001039 -0.033705 -0.033096 -0.000271 35 H -0.000286 -0.000003 0.000001 -0.003008 -0.000990 -0.000377 36 H -0.038698 0.002372 -0.000187 -0.000271 0.000090 0.000001 37 H 0.592487 -0.008242 0.001142 -0.003467 0.000008 -0.000000 38 H -0.008242 0.521330 -0.001634 0.001583 -0.000002 0.000000 39 H 0.001142 -0.001634 0.518409 -0.010422 -0.000017 -0.000000 40 H -0.003467 0.001583 -0.010422 0.610419 0.001469 0.000006 41 H 0.000008 -0.000002 -0.000017 0.001469 0.551020 0.002698 42 H -0.000000 0.000000 -0.000000 0.000006 0.002698 0.531592 43 H 0.000000 -0.000000 -0.000000 0.000004 -0.000028 0.013878 44 H 0.000344 -0.000017 0.000015 0.000527 -0.000093 -0.000427 45 H 0.000577 -0.000165 -0.000189 -0.002386 -0.004315 -0.000177 46 H 0.000455 -0.000050 0.000304 -0.007490 -0.001127 -0.000094 47 H -0.000523 0.000045 -0.000053 0.001848 -0.000149 0.000129 48 H 0.000025 -0.000000 -0.000012 0.000500 -0.002029 -0.000547 43 44 45 46 47 48 1 S 0.000884 -0.001671 -0.062122 -0.002687 0.011937 -0.000115 2 F -0.018251 0.000369 -0.002622 -0.001781 0.000223 0.002591 3 F -0.000908 -0.000053 0.000030 0.000579 -0.000170 -0.001408 4 O 0.000023 0.010267 -0.020210 -0.020552 -0.001767 0.009379 5 N -0.000955 0.018825 -0.069829 -0.003373 -0.000502 0.001467 6 N 0.000129 -0.009630 0.022584 0.002271 0.000167 -0.001241 7 N 0.000039 -0.006424 0.005346 -0.000065 0.000073 0.000273 8 N -0.000144 0.010417 -0.025964 -0.007263 0.002451 0.006829 9 N 0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000255 -0.002524 -0.025324 -0.001572 0.000311 0.001303 11 C 0.001924 0.050739 0.006747 0.005069 -0.001043 -0.008585 12 C -0.001507 0.326553 0.203893 -0.015394 -0.037482 0.020778 13 C 0.011002 -0.140803 0.043494 -0.032090 -0.028525 0.029947 14 C -0.004091 0.027015 0.016771 0.026462 -0.081393 -0.157786 15 C 0.003150 -0.001472 -0.065865 0.289631 0.543946 0.474802 16 C -0.002608 0.012922 0.081611 0.012558 -0.001911 -0.072699 17 C -0.000107 -0.007545 0.027447 -0.012879 0.003883 -0.006798 18 C -0.000334 -0.007505 -0.036510 -0.006615 -0.013840 0.001131 19 C 0.000000 0.000092 0.001231 0.000139 -0.000101 0.000009 20 C -0.000014 -0.002884 0.009227 -0.002272 -0.001023 0.002847 21 C -0.000009 -0.002161 -0.003062 0.002632 -0.001758 0.000314 22 C -0.000000 -0.000523 -0.001923 0.000704 -0.000131 0.000107 23 C 0.000000 0.000128 0.004991 0.001199 -0.000704 -0.000021 24 C 0.000003 0.001611 0.002803 0.000114 0.000259 -0.001360 25 C 0.000016 0.004250 -0.008374 0.009271 -0.001518 -0.002207 26 C 0.039693 -0.053131 -0.001401 0.032866 0.012543 0.015867 27 C -0.003105 0.007297 0.011879 0.026388 -0.005472 0.012128 28 C -0.012760 -0.001305 0.006712 0.001123 -0.007695 -0.013781 29 C -0.044210 0.006033 0.000053 -0.001986 0.002120 0.012797 30 C 0.282358 0.071654 -0.026531 -0.002256 0.005425 0.017171 31 C -0.009446 0.045143 -0.044079 -0.012885 0.011551 0.051984 32 H -0.000051 0.002023 -0.004221 -0.000153 0.000014 0.000057 33 H -0.000175 -0.029880 0.018919 0.000476 -0.000353 -0.001092 34 H -0.000028 -0.005201 0.032070 0.009627 0.003190 -0.001308 35 H -0.005342 -0.030545 0.037675 0.017375 -0.036622 -0.029056 36 H -0.000005 -0.000884 -0.002551 -0.000769 0.001613 -0.000452 37 H 0.000000 0.000344 0.000577 0.000455 -0.000523 0.000025 38 H -0.000000 -0.000017 -0.000165 -0.000050 0.000045 -0.000000 39 H -0.000000 0.000015 -0.000189 0.000304 -0.000053 -0.000012 40 H 0.000004 0.000527 -0.002386 -0.007490 0.001848 0.000500 41 H -0.000028 -0.000093 -0.004315 -0.001127 -0.000149 -0.002029 42 H 0.013878 -0.000427 -0.000177 -0.000094 0.000129 -0.000547 43 H 0.547780 -0.002021 0.000381 0.000331 0.000128 -0.001400 44 H -0.002021 0.619189 -0.129133 -0.003099 0.001627 0.002447 45 H 0.000381 -0.129133 0.705355 0.007639 -0.006371 -0.004794 46 H 0.000331 -0.003099 0.007639 0.547201 -0.035789 -0.051038 47 H 0.000128 0.001627 -0.006371 -0.035789 0.471951 -0.000647 48 H -0.001400 0.002447 -0.004794 -0.051038 -0.000647 0.519022 Mulliken charges: 1 1 S -0.590203 2 F -0.253031 3 F -0.282149 4 O -0.354260 5 N 0.482356 6 N -0.166813 7 N -0.374330 8 N 0.059738 9 N -0.300157 10 C 0.175603 11 C 0.030330 12 C -0.848422 13 C -0.441683 14 C -0.292762 15 C -0.840103 16 C 0.935777 17 C 0.426459 18 C -0.397297 19 C -0.688933 20 C 0.619362 21 C -0.226583 22 C -0.304827 23 C 0.820361 24 C -0.495797 25 C 0.025097 26 C 0.218857 27 C -0.201087 28 C -0.017950 29 C -0.125485 30 C -0.238108 31 C 0.272657 32 H 0.110556 33 H 0.105056 34 H 0.414305 35 H 0.259992 36 H 0.150491 37 H 0.136783 38 H 0.186119 39 H 0.204285 40 H 0.100654 41 H 0.188535 42 H 0.196872 43 H 0.206029 44 H 0.219442 45 H 0.300690 46 H 0.228863 47 H 0.190108 48 H 0.174600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.590203 2 F -0.253031 3 F -0.282149 4 O 0.060045 5 N 0.482356 6 N -0.166813 7 N -0.374330 8 N 0.059738 9 N -0.300157 10 C 0.286159 11 C 0.135386 12 C -0.328289 13 C -0.441683 14 C -0.032770 15 C -0.246531 16 C 0.935777 17 C 0.576950 18 C -0.397297 19 C -0.688933 20 C 0.619362 21 C -0.089800 22 C -0.118708 23 C 0.820361 24 C -0.291512 25 C 0.125751 26 C 0.218857 27 C -0.012552 28 C -0.017950 29 C 0.071387 30 C -0.032079 31 C 0.272657 Electronic spatial extent (au): = 99952.3580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2565 Y= 0.7784 Z= -2.9574 Tot= 11.6645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.6186 YY= -196.2814 ZZ= -235.0479 XY= -92.6918 XZ= -83.7811 YZ= -4.5162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6974 YY= 15.0345 ZZ= -23.7319 XY= -92.6918 XZ= -83.7811 YZ= -4.5162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.1817 YYY= -5131.7147 ZZZ= -3953.5181 XYY= -966.5009 XXY= -1694.2632 XXZ= -1210.0001 XZZ= -951.0598 YZZ= -1568.5855 YYZ= -1192.4093 XYZ= -521.1577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4098.5591 YYYY= -94290.2951 ZZZZ= -59840.8223 XXXY= -2200.1586 XXXZ= -2756.6850 YYYX= -11361.3414 YYYZ= -27121.9686 ZZZX= -11989.0836 ZZZY= -24136.2100 XXYY= -16301.9144 XXZZ= -10866.6675 YYZZ= -21842.9065 XXYZ= -8419.8264 YYXZ= -4625.8905 ZZXY= -5153.1635 N-N= 3.126932550409D+03 E-N=-1.046063394524D+04 KE= 1.789532394475D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\24-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0,- 2.962964,7.942572,6.659672\F,0,-2.019794,10.79925,2.891502\F,0,2.34187 4,9.545144,-0.064348\O,0,1.107639,8.410732,4.431814\N,0,1.136693,11.16 3687,5.060258\N,0,2.177468,10.89236,5.872864\N,0,2.715832,12.538035,4. 421323\N,0,-0.481392,7.355595,6.48961\N,0,3.710015,4.2313,12.046512\C, 0,3.09729,11.740723,5.454354\C,0,1.476927,12.140679,4.199576\C,0,-0.08 6335,10.390365,5.135191\C,0,-0.04547,9.171561,4.178159\C,0,-1.328966,8 .30411,4.362723\C,0,-1.299369,7.075198,3.444134\C,0,-1.460999,7.857526 ,5.795511\C,0,-2.194822,7.253928,8.032592\C,0,-0.875372,7.01344,7.7684 45\C,0,2.93701,4.70424,11.325965\C,0,0.108006,6.427175,8.69738\C,0,-0. 142125,6.378476,10.074845\C,0,0.780012,5.811614,10.940294\C,0,1.975615 ,5.291008,10.431331\C,0,2.241825,5.342477,9.058985\C,0,1.310233,5.9084 15,8.201292\C,0,0.056331,9.666231,2.740259\C,0,1.170602,9.360159,1.960 115\C,0,1.258487,9.852901,0.667121\C,0,0.276144,10.65034,0.102391\C,0, -0.840321,10.962022,0.871855\C,0,-0.927878,10.468135,2.162486\H,0,4.07 4429,11.790652,5.91309\H,0,0.797603,12.52393,3.450343\H,0,0.987956,7.9 87856,5.300907\H,0,-2.195712,8.922561,4.115406\H,0,-2.751499,7.048303, 8.934706\H,0,-1.055595,6.801702,10.478731\H,0,0.585615,5.776966,12.006 196\H,0,3.170847,4.938337,8.67305\H,0,1.505725,5.946169,7.135929\H,0,1 .96369,8.746056,2.366643\H,0,0.388167,11.014848,-0.911557\H,0,-1.64191 4,11.581717,0.487592\H,0,-0.932845,11.037501,4.89923\H,0,-0.174037,10. 049093,6.168272\H,0,-0.409515,6.477949,3.653141\H,0,-2.1855,6.458312,3 .608175\H,0,-1.278974,7.381659,2.395896\\Version=ES64L-G16RevA.03\HF=- 1795.328732\RMSD=4.730e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 2 days 6 hours 31 minutes 42.2 seconds. Elapsed time: 0 days 13 hours 39 minutes 10.6 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 24 08:22:58 2024.