Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_acetone_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-20891.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 20893. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=aceto ne) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=19,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=19/2; 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 -2.89093 8.12004 6.73557 F -1.79229 10.94807 2.99596 F 2.39554 9.33194 -0.05578 O 1.18436 8.32126 4.47135 N 1.08826 11.29022 4.9515 N 2.38036 11.05841 5.30234 N 2.20267 12.98397 4.10052 N -0.46526 7.30658 6.52904 N 3.54537 3.96239 12.09525 C 2.99608 12.10558 4.76882 C 1.00842 12.42973 4.23344 C 0.04445 10.32607 5.21984 C 0.05702 9.13308 4.22782 C -1.2582 8.30704 4.40963 C -1.27305 7.08362 3.4943 C -1.41426 7.88544 5.84103 C -2.15795 7.39089 8.10052 C -0.86341 7.0219 7.81824 C 2.79342 4.48433 11.36764 C 0.0715 6.37306 8.73863 C -0.23878 6.21387 10.09896 C 0.6467 5.59532 10.96337 C 1.87753 5.11969 10.48201 C 2.20056 5.27579 9.12539 C 1.30519 5.89524 8.26961 C 0.17464 9.6328 2.79773 C 1.24708 9.24368 1.99366 C 1.34912 9.72564 0.69748 C 0.41874 10.59525 0.14905 C -0.65166 10.99579 0.9418 C -0.7512 10.51251 2.23606 H 4.06358 12.24096 4.8773 H 0.06979 12.81014 3.85317 H 1.01897 7.87269 5.32025 H -2.09863 8.95867 4.15099 H -2.7151 7.26242 9.01729 H -1.1797 6.58695 10.49086 H 0.39745 5.47996 12.0127 H 3.15057 4.90856 8.75194 H 1.55307 6.01047 7.2201 H 1.99615 8.56848 2.38728 H 0.53357 10.9506 -0.86831 H -1.40562 11.68048 0.57074 H -0.90961 10.85533 5.17714 H 0.18326 9.94851 6.23562 H -0.41262 6.44332 3.70254 H -2.18388 6.49985 3.64464 H -1.23063 7.38645 2.44491 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890926 8.120045 6.735565 2 9 0 -1.792285 10.948072 2.995955 3 9 0 2.395536 9.331943 -0.055779 4 8 0 1.184360 8.321255 4.471354 5 7 0 1.088258 11.290217 4.951495 6 7 0 2.380361 11.058409 5.302335 7 7 0 2.202668 12.983970 4.100520 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545366 3.962394 12.095253 10 6 0 2.996084 12.105582 4.768821 11 6 0 1.008415 12.429728 4.233439 12 6 0 0.044445 10.326071 5.219838 13 6 0 0.057023 9.133085 4.227819 14 6 0 -1.258195 8.307036 4.409634 15 6 0 -1.273054 7.083617 3.494301 16 6 0 -1.414260 7.885437 5.841030 17 6 0 -2.157945 7.390890 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793422 4.484330 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238778 6.213865 10.098965 22 6 0 0.646698 5.595317 10.963373 23 6 0 1.877531 5.119694 10.482013 24 6 0 2.200563 5.275788 9.125386 25 6 0 1.305188 5.895240 8.269615 26 6 0 0.174640 9.632801 2.797733 27 6 0 1.247083 9.243677 1.993660 28 6 0 1.349123 9.725638 0.697484 29 6 0 0.418743 10.595249 0.149051 30 6 0 -0.651656 10.995789 0.941801 31 6 0 -0.751198 10.512506 2.236060 32 1 0 4.063578 12.240961 4.877301 33 1 0 0.069794 12.810144 3.853170 34 1 0 1.018968 7.872686 5.320254 35 1 0 -2.098631 8.958667 4.150989 36 1 0 -2.715098 7.262424 9.017291 37 1 0 -1.179704 6.586954 10.490856 38 1 0 0.397447 5.479962 12.012701 39 1 0 3.150565 4.908556 8.751944 40 1 0 1.553070 6.010466 7.220103 41 1 0 1.996149 8.568483 2.387282 42 1 0 0.533566 10.950596 -0.868306 43 1 0 -1.405623 11.680480 0.570737 44 1 0 -0.909612 10.855330 5.177141 45 1 0 0.183260 9.948507 6.235616 46 1 0 -0.412622 6.443315 3.702535 47 1 0 -2.183884 6.499849 3.644637 48 1 0 -1.230625 7.386447 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815541 0.000000 3 F 8.691244 5.427964 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391364 3.498389 5.533227 3.009071 0.000000 6 N 6.202790 4.768914 5.629414 3.100477 1.358806 7 N 7.519703 4.617856 5.536183 4.787001 2.198833 8 N 2.566753 5.244441 7.459633 2.825757 4.557572 9 N 9.350838 12.652567 13.334232 9.093836 10.524621 10 C 7.376278 5.235586 5.597365 4.206181 2.082784 11 C 6.327627 3.401557 5.469714 4.119115 1.349246 12 C 3.972453 2.950613 5.860721 2.424649 1.446074 13 C 4.000680 2.869078 4.884404 1.410413 2.498073 14 C 2.847935 3.042830 5.860042 2.443376 3.833905 15 C 3.767955 3.930898 5.578225 2.919805 5.039315 16 C 1.742348 4.197271 7.167934 2.969642 4.318147 17 C 1.712320 6.232486 9.540815 5.020703 5.971513 18 C 2.547343 6.287459 8.829341 4.133202 5.499619 19 C 8.184517 11.527954 12.415799 8.054178 9.507605 20 C 3.979975 7.575141 9.565448 4.821160 6.289246 21 C 4.688269 8.676339 10.944444 6.175469 7.350294 22 C 6.063283 9.903554 11.766160 7.061595 8.292740 23 C 6.765808 10.172443 11.360301 6.845327 8.323757 24 C 6.302722 9.256758 10.039133 5.653985 7.404860 25 C 4.991036 7.933281 9.072595 4.508540 6.337409 26 C 5.214657 2.374452 3.628419 2.353868 2.867127 27 C 6.393069 3.625923 2.350944 2.644573 3.600325 28 C 7.550786 4.079921 1.348103 4.030079 4.540107 29 C 7.775777 3.621877 2.354911 4.943634 4.898438 30 C 6.844847 2.350077 3.612330 4.793937 4.380826 31 C 5.527011 1.360522 4.067947 3.680286 3.370760 32 H 8.294590 6.285074 5.964900 4.880449 3.124412 33 H 6.250687 2.769380 5.725979 4.666319 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438067 35 H 2.830380 2.320708 6.167152 3.359607 4.029044 36 H 2.443911 7.119837 10.617066 6.082141 6.871632 37 H 4.402370 8.692994 11.469473 6.695596 7.612415 38 H 6.755117 10.770184 12.824910 8.097166 9.170437 39 H 7.132956 9.697367 9.884959 5.816866 7.708574 40 H 4.943096 7.308542 8.042414 3.609891 5.765276 41 H 6.556841 4.514993 2.590546 2.250218 3.848024 42 H 8.806703 4.510222 2.597532 5.987398 5.856032 43 H 7.272409 2.562735 4.511869 5.762570 5.055966 44 H 3.719687 2.354843 6.374023 3.362200 2.057068 45 H 3.611626 3.923941 6.697460 2.600533 2.065956 46 H 4.260597 4.763986 5.509523 2.582265 5.225419 47 H 3.560727 4.512297 6.533370 3.917403 5.946631 48 H 4.658809 3.647504 4.815333 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866068 6.726689 0.000000 9 N 9.892138 12.128785 7.632262 0.000000 10 C 1.326772 1.359302 6.173308 10.967672 0.000000 11 C 2.214789 1.323288 5.804152 11.829623 2.083874 12 C 2.449414 3.602114 3.330338 10.001208 3.475953 13 C 3.203023 4.410138 2.984046 10.039975 4.215033 14 C 4.648232 5.826391 2.474175 10.050813 5.714618 15 C 5.693452 6.874759 3.148315 10.340966 6.713425 16 C 4.975650 6.488958 1.307300 8.894013 6.197612 17 C 6.471227 8.142329 2.311242 7.761456 7.739030 18 C 5.757193 7.666069 1.378988 6.862262 7.073791 19 C 8.954162 11.198386 6.480441 1.169300 10.083100 20 C 6.252315 8.352129 2.458021 5.398700 7.561373 21 C 7.303229 9.368902 3.740277 4.834670 8.578292 22 C 8.055949 10.203528 4.881411 3.514238 9.288468 23 C 7.896217 10.132917 5.088923 2.592983 9.093644 24 C 6.934461 9.201378 4.239309 3.514770 8.139938 25 C 6.051369 8.272661 2.855866 4.836300 7.326871 26 C 3.629131 4.128012 4.443360 11.399964 4.237969 27 C 3.940165 4.397931 5.220552 11.628252 4.353277 28 C 4.903507 4.788102 6.568935 12.959460 4.995238 29 C 5.533426 4.949998 7.231950 14.017214 5.501460 30 C 5.311432 4.698674 6.697930 13.837743 5.402197 31 C 4.416641 4.278980 5.365577 12.592383 4.795299 32 H 2.100548 2.149055 6.898317 10.995547 1.081498 33 H 3.241508 2.154193 6.142948 12.581503 3.146108 34 H 3.464469 5.386476 1.996143 8.220321 4.704304 35 H 5.078965 5.891246 3.324518 10.951200 6.020042 36 H 7.360306 9.005284 3.354861 7.717348 8.609488 37 H 7.719373 9.653945 4.089531 5.638146 8.979652 38 H 8.948745 11.053125 5.843913 3.495600 10.155075 39 H 7.093216 9.367314 4.875040 3.496971 8.227169 40 H 5.462964 7.667042 2.496225 5.650746 6.726181 41 H 3.852906 4.740713 4.980474 10.856373 4.379802 42 H 6.441978 5.622254 8.306459 15.031958 6.259009 43 H 6.091688 5.213273 7.450952 14.727376 6.097511 44 H 3.298611 3.921289 3.823444 10.734043 4.121203 45 H 2.632518 4.225006 2.736141 9.026220 3.836201 46 H 5.626651 7.055374 2.955864 9.605121 6.694588 47 H 6.660388 7.841779 3.453152 10.520261 7.714927 48 H 5.889602 6.772061 4.155996 11.298822 6.748028 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551604 0.000000 14 C 4.707988 2.535706 1.563717 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394839 2.910394 2.514707 1.500332 2.483947 17 C 7.097188 4.665208 4.789485 3.907882 4.700504 18 C 6.752717 4.300405 4.265614 3.664159 4.343743 19 C 10.826466 8.915057 8.948508 8.913051 9.234821 20 C 7.606429 5.292346 5.288230 4.924285 5.460379 21 C 8.636946 6.387201 6.563513 6.147281 6.741497 22 C 9.598543 7.465316 7.630937 7.343945 7.854140 23 C 9.655912 7.626077 7.650915 7.540936 7.912730 24 C 8.748212 6.738509 6.592395 6.587093 6.858818 25 C 7.686243 5.524751 5.327070 5.223710 5.555465 26 C 3.252573 2.522730 1.519439 2.531579 3.013198 27 C 3.901858 3.609174 2.533760 3.604254 3.642646 28 C 4.464433 4.744933 3.805773 4.752957 4.655993 29 C 4.516110 5.091703 4.348001 5.118653 5.136578 30 C 3.955616 4.385736 3.843151 4.429802 4.712375 31 C 3.280473 3.093661 2.554041 3.137765 3.689551 32 H 3.127973 4.465150 5.112064 6.634436 7.549207 33 H 1.081818 2.835321 3.696118 4.727704 5.892804 34 H 4.684860 2.641756 1.925450 2.490655 3.034815 35 H 4.659270 2.757718 2.164063 1.094465 2.151425 36 H 7.965602 5.605503 5.841495 4.944116 5.710944 37 H 8.836353 6.577474 6.872984 6.320293 7.014782 38 H 10.449375 8.351788 8.606136 8.278896 8.827538 39 H 9.031817 7.174484 6.919852 7.059921 7.207087 40 H 7.100967 4.990136 4.576316 4.590880 4.797940 41 H 4.392394 3.862854 2.732501 3.840445 3.757394 42 H 5.333021 6.139607 5.431476 6.168911 6.103257 43 H 4.450207 5.054826 4.690715 5.112630 5.449399 44 H 2.654831 1.091862 2.191283 2.684098 4.146066 45 H 3.293334 1.092533 2.170737 2.847179 4.224127 46 H 6.175625 4.193675 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169803 1.092244 48 H 5.800588 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375379 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498953 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450744 2.425944 23 C 6.326448 5.207196 4.269283 1.423682 2.805718 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211820 5.753251 10.334796 6.777229 27 C 4.871326 7.233313 6.581509 10.626099 7.424088 28 C 6.121984 8.517956 7.931629 11.975369 8.805235 29 C 6.565181 8.951713 8.557411 12.993809 9.577492 30 C 5.853059 8.155459 7.944944 12.765802 9.093027 31 C 4.509651 6.790829 6.584658 11.501692 7.752115 32 H 7.064423 8.521720 7.756479 10.193285 8.079529 33 H 5.514231 7.236791 7.077887 11.541427 8.081074 34 H 2.488367 4.249095 3.241471 7.155451 3.851218 35 H 2.115756 4.249738 4.327311 9.799585 5.695727 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867177 5.048446 4.643359 2.673591 3.409309 39 H 6.178420 5.896322 4.631412 2.673829 3.409633 40 H 3.771261 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161310 6.329640 9.897611 6.990265 42 H 7.629182 10.017767 9.635474 14.022761 10.651789 43 H 6.494491 8.698521 8.632657 13.637800 9.852162 44 H 3.084750 4.701792 4.655403 9.624153 5.808401 45 H 2.638944 3.937071 3.487875 7.937746 4.365934 46 H 2.766976 4.825594 4.180553 8.536399 5.059803 47 H 2.708564 4.544178 4.408536 9.406413 5.572400 48 H 3.437493 5.731137 5.398193 10.209325 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413027 1.404591 0.000000 24 C 2.788948 2.427919 1.403265 0.000000 25 C 2.414927 2.789246 2.413245 1.384833 0.000000 26 C 8.072672 9.121502 9.072824 7.945258 6.722276 27 C 8.779722 9.701894 9.458162 8.216738 7.113580 28 C 10.160798 11.087896 10.827324 9.568472 8.485932 29 C 10.891724 11.916411 11.784730 10.585185 9.424406 30 C 10.338806 11.457867 11.486554 10.383864 9.140115 31 C 8.975866 10.114290 10.197469 9.143245 7.870937 32 H 9.061011 9.637423 9.322234 8.368434 7.706146 33 H 9.089338 10.146011 10.312735 9.439436 8.297414 34 H 5.212455 6.096703 5.912686 4.755952 3.562435 35 H 6.809656 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275315 5.303030 4.311718 37 H 1.085410 2.131281 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410206 3.873905 39 H 3.873751 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176605 8.799596 7.502378 6.498115 42 H 11.971390 12.987703 12.831033 11.612760 10.471563 43 H 11.046834 12.216715 12.331115 11.278594 10.004510 44 H 6.798350 7.973100 8.295020 7.509535 6.250698 45 H 5.389910 6.443347 6.649803 5.852742 4.671707 46 H 6.402904 7.386544 7.277231 6.131816 4.910140 47 H 6.747116 7.899004 8.071532 7.124627 5.824912 48 H 7.806619 8.904871 8.910323 7.801072 6.525432 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386640 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789536 2.382455 1.390913 0.000000 31 C 1.395182 2.379456 2.719876 2.393996 1.385127 32 H 5.123567 5.023121 5.582650 6.192700 6.266741 33 H 3.349694 4.190880 4.594476 4.329899 3.505488 34 H 3.189672 3.605257 4.991236 5.874858 5.631661 35 H 2.730113 3.991128 4.939833 5.003107 4.067246 36 H 7.256182 8.303953 9.581467 9.978695 9.132872 37 H 8.384246 9.227666 10.590394 11.205998 10.530960 38 H 10.109963 10.736322 12.122936 12.919474 12.413291 39 H 8.162552 8.251722 9.556349 10.668228 10.607055 40 H 5.880369 6.153291 7.509238 8.503335 8.314526 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148803 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164222 1.083954 44 H 2.886479 4.169330 5.142511 5.207097 4.245512 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366952 3.676534 4.786201 5.527836 5.329522 47 H 4.011891 4.693171 5.619036 5.980392 5.465027 48 H 2.673081 3.129212 3.896204 4.276422 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757237 0.000000 33 H 2.927151 4.162106 0.000000 34 H 4.428814 5.343003 5.237534 0.000000 35 H 2.810150 7.019530 4.429970 3.502279 0.000000 36 H 7.772067 9.374209 8.074712 5.289967 5.190199 37 H 9.150696 9.537914 9.184128 5.763887 6.831059 38 H 11.055704 10.491213 10.973462 7.134442 8.952000 39 H 9.438472 8.343298 9.794092 5.010616 8.070083 40 H 7.100613 7.114101 7.731233 2.713403 5.607697 41 H 3.368977 4.895054 4.883785 3.168807 4.475503 42 H 3.388160 6.865714 5.095620 6.928739 6.007459 43 H 2.136758 6.983752 3.771918 6.552545 4.550465 44 H 2.965229 5.171315 2.556058 3.554725 2.462536 45 H 4.145812 4.707147 3.725304 2.417711 3.245378 46 H 4.338606 7.418163 6.386856 2.590283 3.061165 47 H 4.487549 8.573833 6.703907 3.866605 2.511861 48 H 3.169497 7.583629 5.752459 3.683030 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797347 4.300955 4.958417 2.472394 0.000000 41 H 8.237637 8.926388 10.234427 7.432137 5.485976 42 H 11.039994 12.288500 13.995239 11.657793 9.532399 43 H 9.621758 11.153645 13.138342 11.556381 9.225887 44 H 5.560171 6.821111 8.793626 8.039177 5.806135 45 H 4.832519 5.591491 7.306742 6.366939 4.284129 46 H 5.849698 6.833034 8.404946 6.367756 4.052726 47 H 5.452442 6.920020 8.816345 7.554677 5.195024 48 H 6.739085 8.085732 9.890802 8.069292 5.696031 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632109 6.216049 4.705939 0.000000 45 H 4.472215 7.182799 6.133118 1.771177 0.000000 46 H 3.471082 6.488716 6.182403 4.678391 4.365541 47 H 4.830410 6.896400 6.074001 4.789838 4.920344 48 H 3.436946 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773110 0.000000 48 H 1.772076 1.770341 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): 0.2417645 0.0696917 0.0646157 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 3124.8168446862 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: Karplus/York (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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.12D-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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3644 3533. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3622 3404. Error on total polarization charges = 0.01652 SCF Done: E(RM06L) = -1795.66334323 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 0.12071869D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3644 3533. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3622 3404. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 3 New state 3 was old state 5 New state 5 was old state 8 New state 6 was old state 7 New state 7 was old state 9 New state 8 was old state 6 New state 9 was old state 10 New state 10 was old state 12 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 7 was old state 8 New state 8 was old state 7 New state 10 was old state 14 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 109 NMult 100 NNew 9 Iteration 6 Dimension 118 NMult 109 NNew 9 Iteration 7 Dimension 126 NMult 118 NNew 8 Iteration 8 Dimension 134 NMult 126 NNew 8 Iteration 9 Dimension 143 NMult 134 NNew 9 Iteration 10 Dimension 152 NMult 143 NNew 9 Iteration 11 Dimension 160 NMult 152 NNew 8 Iteration 12 Dimension 167 NMult 160 NNew 7 Iteration 13 Dimension 169 NMult 167 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 -0.4007 0.2601 -0.3241 0.3333 0.0294 2 -1.2372 0.9054 -1.2217 3.8431 0.3585 3 1.0365 -0.8161 1.1374 3.0341 0.2986 4 -0.3417 -0.1581 0.5488 0.4429 0.0463 5 0.3264 -0.3224 0.5334 0.4950 0.0522 6 -0.0692 0.0083 0.0738 0.0103 0.0011 7 -0.0117 -0.1444 0.1545 0.0449 0.0049 8 -0.0233 0.0123 -0.0141 0.0009 0.0001 9 0.0027 0.0854 -0.0230 0.0078 0.0009 10 -0.1803 -0.0936 0.1316 0.0586 0.0066 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0505 -0.0328 0.0409 0.0053 0.0267 2 0.1650 -0.1208 0.1630 0.0684 0.3256 3 -0.1459 0.1148 -0.1602 0.0601 0.2715 4 0.0514 0.0234 -0.0825 0.0100 0.0425 5 -0.0492 0.0486 -0.0806 0.0113 0.0475 6 0.0107 -0.0013 -0.0114 0.0002 0.0010 7 0.0016 0.0222 -0.0240 0.0011 0.0044 8 0.0038 -0.0019 0.0022 0.0000 0.0001 9 -0.0003 -0.0133 0.0039 0.0002 0.0008 10 0.0295 0.0154 -0.0215 0.0016 0.0062 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.0484 0.8266 -0.5944 2 3.9518 2.7438 -1.9310 3 -3.7879 -2.4364 1.7222 4 -1.6193 0.0413 -0.8841 5 -1.7881 -0.9317 0.5495 6 -0.1961 0.1306 -0.1870 7 -0.4877 0.1529 0.0206 8 0.0659 0.0626 -0.0491 9 0.2912 0.1237 0.0917 10 -0.6011 -0.0349 -0.5294 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0143 -0.7889 1.3945 0.5850 0.8886 -0.0762 2 0.0184 -2.9675 5.2533 1.8401 2.9772 -0.0023 3 -0.0666 2.8529 -5.0910 -1.5798 -2.6776 -0.1003 4 -0.2565 0.8792 -1.3863 0.7929 0.7858 -1.2125 5 -0.0960 1.2332 -2.3267 -0.4824 -0.9406 -0.2994 6 -0.0226 -0.0552 0.0003 0.1846 0.0544 -0.2633 7 -0.0452 0.7862 -0.0160 0.0098 0.0584 -0.3845 8 0.0170 -0.0230 0.0820 0.0511 0.0657 -0.0248 9 0.0931 -0.3871 0.0411 -0.0394 0.0279 -0.1209 10 -0.3521 0.6000 0.0969 0.6100 0.4580 -0.3314 <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 4.4032 2.3197 1.3609 2.6946 89.18 2 33.7722 93.6743 -97.3729 10.0245 89.75 3 11.6698 91.8089 -117.3896 -4.6370 90.14 4 -22.3537 -16.5413 -3.5151 -14.1367 92.92 5 -11.1181 43.6182 -39.6885 -2.3961 90.42 6 -0.1505 -1.4956 1.0607 -0.1951 91.63 7 2.9810 -3.5223 9.8590 3.1059 82.65 8 0.0219 -0.1354 0.2101 0.0322 90.00 9 -2.2507 0.9705 -4.5277 -1.9360 107.55 10 -19.3599 -6.1980 -3.0375 -9.5318 102.49 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) 1 297.1000 -152.0389 -136.2424 2.9396 2 3457.5674 -1756.7421 -1668.2937 10.8439 3 2776.4929 -1406.0876 -1385.2374 -4.9440 4 -391.2578 4.6198 343.0937 -14.5147 5 412.7269 -212.3991 -207.2554 -2.3092 6 -9.6011 -0.7642 9.7576 -0.2026 7 -4.0489 15.6102 -2.2477 3.1046 8 1.0873 -0.5461 -0.4913 0.0166 9 -0.5658 -7.4735 1.4894 -2.1833 10 -76.6393 -2.3091 49.2742 -9.8914 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0202 -0.0085 -0.0132 0.0420 0.0280 2 -0.2041 -0.1093 -0.1991 0.5125 0.3417 3 -0.1512 -0.0937 -0.1822 0.4271 0.2848 4 -0.0176 -0.0037 -0.0453 0.0665 0.0444 5 -0.0160 -0.0157 -0.0430 0.0747 0.0498 6 -0.0007 0.0000 -0.0008 0.0016 0.0011 7 0.0000 -0.0032 -0.0037 0.0069 0.0046 8 -0.0001 0.0000 0.0000 0.0001 0.0001 9 0.0000 -0.0011 -0.0001 0.0012 0.0008 10 -0.0053 -0.0014 -0.0028 0.0096 0.0064 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5987 eV 344.52 nm f=0.0294 =0.000 112 -> 114 0.64170 113 -> 114 0.29205 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.53109202 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 3.8077 eV 325.62 nm f=0.3585 =0.000 111 -> 114 0.35277 112 -> 114 -0.27178 113 -> 114 0.53291 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0172 eV 308.64 nm f=0.2986 =0.000 111 -> 114 0.60646 112 -> 114 0.10971 113 -> 114 -0.31012 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2663 eV 290.61 nm f=0.0463 =0.000 109 -> 114 0.20839 110 -> 114 -0.11069 113 -> 115 0.61457 113 -> 117 -0.17433 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.3029 eV 288.14 nm f=0.0522 =0.000 110 -> 114 0.68505 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4087 eV 281.23 nm f=0.0011 =0.000 109 -> 114 -0.14643 112 -> 115 -0.34954 113 -> 116 0.59535 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4270 eV 280.07 nm f=0.0049 =0.000 109 -> 114 -0.23297 112 -> 115 0.57851 112 -> 116 -0.12977 113 -> 116 0.28290 113 -> 117 0.10039 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4548 eV 278.31 nm f=0.0001 =0.000 108 -> 114 0.70662 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5698 eV 271.31 nm f=0.0009 =0.000 107 -> 114 0.69248 109 -> 114 0.10839 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6249 eV 268.08 nm f=0.0066 =0.000 105 -> 114 -0.13583 106 -> 114 0.15921 107 -> 114 0.11836 109 -> 114 -0.32279 111 -> 115 0.13339 112 -> 115 -0.10336 113 -> 115 0.22993 113 -> 116 -0.15995 113 -> 117 0.45418 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58496 -24.53415 -24.52698 -18.97878 -14.27188 Alpha occ. eigenvalues -- -14.20825 -14.19653 -14.18342 -14.17890 -10.15046 Alpha occ. eigenvalues -- -10.14793 -10.14740 -10.13463 -10.12239 -10.11116 Alpha occ. eigenvalues -- -10.11018 -10.10506 -10.10321 -10.10273 -10.09600 Alpha occ. eigenvalues -- -10.09351 -10.09083 -10.08839 -10.08362 -10.08324 Alpha occ. eigenvalues -- -10.07760 -10.07665 -10.07556 -10.07390 -10.07280 Alpha occ. eigenvalues -- -10.05381 -7.94188 -5.85293 -5.84880 -5.84538 Alpha occ. eigenvalues -- -1.22193 -1.21716 -1.05290 -1.02126 -0.95192 Alpha occ. eigenvalues -- -0.88428 -0.88120 -0.85307 -0.85138 -0.82104 Alpha occ. eigenvalues -- -0.80023 -0.78376 -0.77535 -0.75272 -0.74093 Alpha occ. eigenvalues -- -0.73359 -0.71509 -0.70452 -0.64868 -0.63714 Alpha occ. eigenvalues -- -0.61857 -0.60810 -0.60159 -0.59761 -0.58145 Alpha occ. eigenvalues -- -0.56932 -0.56332 -0.53604 -0.53269 -0.51902 Alpha occ. eigenvalues -- -0.51392 -0.50830 -0.49550 -0.49008 -0.47326 Alpha occ. eigenvalues -- -0.46338 -0.45455 -0.44670 -0.44547 -0.43592 Alpha occ. eigenvalues -- -0.43488 -0.43209 -0.42423 -0.41656 -0.41352 Alpha occ. eigenvalues -- -0.40941 -0.40817 -0.40396 -0.40166 -0.39608 Alpha occ. eigenvalues -- -0.38830 -0.38336 -0.38222 -0.37896 -0.36021 Alpha occ. eigenvalues -- -0.35704 -0.35649 -0.35291 -0.34451 -0.34131 Alpha occ. eigenvalues -- -0.33711 -0.33613 -0.33358 -0.32476 -0.31925 Alpha occ. eigenvalues -- -0.31490 -0.31341 -0.28668 -0.28355 -0.27327 Alpha occ. eigenvalues -- -0.26949 -0.26615 -0.26197 -0.25965 -0.25578 Alpha occ. eigenvalues -- -0.24322 -0.23138 -0.22032 Alpha virt. eigenvalues -- -0.09826 -0.06972 -0.05839 -0.05197 -0.04053 Alpha virt. eigenvalues -- -0.03549 -0.02327 -0.01162 -0.01003 -0.00902 Alpha virt. eigenvalues -- -0.00229 0.00081 0.00347 0.00508 0.00729 Alpha virt. eigenvalues -- 0.00949 0.01700 0.02069 0.02183 0.02438 Alpha virt. eigenvalues -- 0.02704 0.03100 0.03703 0.04089 0.04133 Alpha virt. eigenvalues -- 0.04684 0.04905 0.05034 0.05083 0.05602 Alpha virt. eigenvalues -- 0.05772 0.06054 0.06365 0.06416 0.06918 Alpha virt. eigenvalues -- 0.07206 0.07523 0.07755 0.08034 0.08216 Alpha virt. eigenvalues -- 0.08492 0.08805 0.09140 0.09454 0.09536 Alpha virt. eigenvalues -- 0.09862 0.10304 0.10414 0.10521 0.10611 Alpha virt. eigenvalues -- 0.10899 0.11225 0.11403 0.11480 0.11851 Alpha virt. eigenvalues -- 0.11889 0.11970 0.12091 0.12415 0.12487 Alpha virt. eigenvalues -- 0.12739 0.12832 0.13085 0.13096 0.13322 Alpha virt. eigenvalues -- 0.13639 0.13710 0.13807 0.14129 0.14296 Alpha virt. eigenvalues -- 0.14412 0.14583 0.14899 0.14986 0.15235 Alpha virt. eigenvalues -- 0.15271 0.15666 0.15899 0.16216 0.16290 Alpha virt. eigenvalues -- 0.16541 0.16751 0.16932 0.17051 0.17268 Alpha virt. eigenvalues -- 0.17389 0.17563 0.17716 0.17871 0.18342 Alpha virt. eigenvalues -- 0.18368 0.18700 0.18816 0.18983 0.19550 Alpha virt. eigenvalues -- 0.19630 0.19851 0.20137 0.20357 0.20605 Alpha virt. eigenvalues -- 0.20790 0.20953 0.21363 0.21637 0.22018 Alpha virt. eigenvalues -- 0.22092 0.22162 0.22484 0.22691 0.22920 Alpha virt. eigenvalues -- 0.23040 0.23444 0.23456 0.23717 0.23820 Alpha virt. eigenvalues -- 0.24073 0.24209 0.24379 0.24462 0.24826 Alpha virt. eigenvalues -- 0.25014 0.25183 0.25589 0.25777 0.25946 Alpha virt. eigenvalues -- 0.26098 0.26226 0.26462 0.26626 0.26861 Alpha virt. eigenvalues -- 0.26884 0.27088 0.27328 0.27619 0.27924 Alpha virt. eigenvalues -- 0.28018 0.28146 0.28383 0.29079 0.29190 Alpha virt. eigenvalues -- 0.29405 0.29550 0.29616 0.29734 0.30027 Alpha virt. eigenvalues -- 0.30196 0.30535 0.30648 0.30947 0.31099 Alpha virt. eigenvalues -- 0.31541 0.31866 0.32139 0.32339 0.32871 Alpha virt. eigenvalues -- 0.33059 0.33356 0.34008 0.34033 0.34234 Alpha virt. eigenvalues -- 0.34306 0.34872 0.34970 0.35431 0.35767 Alpha virt. eigenvalues -- 0.36062 0.36243 0.36869 0.37043 0.37288 Alpha virt. eigenvalues -- 0.37736 0.37893 0.38290 0.38499 0.38730 Alpha virt. eigenvalues -- 0.39017 0.39380 0.39574 0.40067 0.40190 Alpha virt. eigenvalues -- 0.40375 0.40654 0.40804 0.41331 0.41734 Alpha virt. eigenvalues -- 0.42333 0.42400 0.42705 0.43249 0.43475 Alpha virt. eigenvalues -- 0.43725 0.44083 0.44180 0.44406 0.44672 Alpha virt. eigenvalues -- 0.44959 0.45393 0.45552 0.45903 0.46383 Alpha virt. eigenvalues -- 0.46841 0.47114 0.47262 0.47510 0.47732 Alpha virt. eigenvalues -- 0.48239 0.48499 0.48960 0.49121 0.49488 Alpha virt. eigenvalues -- 0.49705 0.50231 0.50486 0.50732 0.50988 Alpha virt. eigenvalues -- 0.51548 0.51631 0.52095 0.52386 0.52992 Alpha virt. eigenvalues -- 0.53383 0.54063 0.54150 0.54501 0.54567 Alpha virt. eigenvalues -- 0.54700 0.55331 0.55755 0.56294 0.56683 Alpha virt. eigenvalues -- 0.57081 0.57480 0.57727 0.57956 0.58298 Alpha virt. eigenvalues -- 0.58455 0.59126 0.59246 0.59583 0.59692 Alpha virt. eigenvalues -- 0.60096 0.60582 0.60901 0.61088 0.61284 Alpha virt. eigenvalues -- 0.61690 0.61964 0.62420 0.62612 0.63138 Alpha virt. eigenvalues -- 0.63688 0.63893 0.64121 0.64355 0.64598 Alpha virt. eigenvalues -- 0.64756 0.65581 0.65728 0.66276 0.66541 Alpha virt. eigenvalues -- 0.67054 0.67457 0.67610 0.67780 0.67968 Alpha virt. eigenvalues -- 0.68452 0.68759 0.68976 0.69371 0.69834 Alpha virt. eigenvalues -- 0.70324 0.70660 0.70913 0.71387 0.71535 Alpha virt. eigenvalues -- 0.71861 0.72142 0.72350 0.72993 0.73155 Alpha virt. eigenvalues -- 0.73387 0.73735 0.74160 0.74660 0.74985 Alpha virt. eigenvalues -- 0.75520 0.75625 0.75808 0.76182 0.76239 Alpha virt. eigenvalues -- 0.76757 0.76971 0.77330 0.77794 0.77889 Alpha virt. eigenvalues -- 0.78562 0.78854 0.79306 0.79831 0.80112 Alpha virt. eigenvalues -- 0.80385 0.80634 0.81042 0.81417 0.81682 Alpha virt. eigenvalues -- 0.81918 0.82158 0.82297 0.83076 0.83143 Alpha virt. eigenvalues -- 0.83503 0.83819 0.84270 0.84425 0.85339 Alpha virt. eigenvalues -- 0.85579 0.85992 0.86434 0.86753 0.86966 Alpha virt. eigenvalues -- 0.87047 0.87338 0.87519 0.87729 0.88077 Alpha virt. eigenvalues -- 0.88299 0.88493 0.89151 0.89292 0.89774 Alpha virt. eigenvalues -- 0.89993 0.90606 0.90797 0.91260 0.91728 Alpha virt. eigenvalues -- 0.92081 0.92138 0.92543 0.92851 0.93666 Alpha virt. eigenvalues -- 0.93728 0.94011 0.94443 0.94814 0.94880 Alpha virt. eigenvalues -- 0.95230 0.95973 0.96210 0.96334 0.97068 Alpha virt. eigenvalues -- 0.97426 0.98173 0.98495 0.98683 0.99078 Alpha virt. eigenvalues -- 0.99400 0.99913 1.00278 1.00524 1.00869 Alpha virt. eigenvalues -- 1.01345 1.01603 1.02400 1.02596 1.02768 Alpha virt. eigenvalues -- 1.03134 1.03740 1.04071 1.04504 1.05294 Alpha virt. eigenvalues -- 1.05541 1.06005 1.06616 1.07130 1.07749 Alpha virt. eigenvalues -- 1.07982 1.09240 1.09423 1.09584 1.10077 Alpha virt. eigenvalues -- 1.10278 1.11267 1.11588 1.11823 1.12378 Alpha virt. eigenvalues -- 1.12758 1.13794 1.13851 1.15079 1.15914 Alpha virt. eigenvalues -- 1.16471 1.16661 1.16904 1.17072 1.17625 Alpha virt. eigenvalues -- 1.18091 1.18806 1.19244 1.19983 1.20462 Alpha virt. eigenvalues -- 1.20586 1.20985 1.21345 1.21771 1.22624 Alpha virt. eigenvalues -- 1.23199 1.23295 1.24209 1.24767 1.25367 Alpha virt. eigenvalues -- 1.26893 1.27084 1.27363 1.27857 1.28514 Alpha virt. eigenvalues -- 1.28667 1.29290 1.30349 1.30531 1.31536 Alpha virt. eigenvalues -- 1.31917 1.32583 1.32795 1.33419 1.34231 Alpha virt. eigenvalues -- 1.34428 1.35141 1.35655 1.36020 1.36738 Alpha virt. eigenvalues -- 1.37704 1.38299 1.38878 1.39221 1.40550 Alpha virt. eigenvalues -- 1.41037 1.41323 1.41983 1.42148 1.42404 Alpha virt. eigenvalues -- 1.43497 1.43774 1.43889 1.44473 1.45164 Alpha virt. eigenvalues -- 1.45318 1.45973 1.46314 1.47131 1.47846 Alpha virt. eigenvalues -- 1.48014 1.49111 1.49592 1.49842 1.50969 Alpha virt. eigenvalues -- 1.51172 1.51814 1.53023 1.53444 1.53880 Alpha virt. eigenvalues -- 1.54037 1.54461 1.54773 1.55355 1.56651 Alpha virt. eigenvalues -- 1.58115 1.58584 1.58791 1.59971 1.60273 Alpha virt. eigenvalues -- 1.61280 1.61714 1.63005 1.63516 1.64213 Alpha virt. eigenvalues -- 1.65478 1.66685 1.67107 1.67923 1.68838 Alpha virt. eigenvalues -- 1.69552 1.70008 1.70559 1.71523 1.72878 Alpha virt. eigenvalues -- 1.73390 1.74293 1.74792 1.75438 1.75642 Alpha virt. eigenvalues -- 1.76946 1.77993 1.79205 1.79921 1.80453 Alpha virt. eigenvalues -- 1.81952 1.82212 1.82413 1.83562 1.84192 Alpha virt. eigenvalues -- 1.84606 1.86558 1.87281 1.87446 1.89919 Alpha virt. eigenvalues -- 1.90420 1.90553 1.90969 1.91668 1.92829 Alpha virt. eigenvalues -- 1.92996 1.93418 1.95286 1.95928 1.97110 Alpha virt. eigenvalues -- 1.97610 1.99992 2.00597 2.01144 2.02504 Alpha virt. eigenvalues -- 2.02861 2.03537 2.05390 2.05752 2.06421 Alpha virt. eigenvalues -- 2.07743 2.07846 2.08252 2.08968 2.09867 Alpha virt. eigenvalues -- 2.10860 2.12136 2.12640 2.12865 2.13384 Alpha virt. eigenvalues -- 2.14911 2.15657 2.16221 2.18045 2.18305 Alpha virt. eigenvalues -- 2.19738 2.20204 2.21430 2.22968 2.23519 Alpha virt. eigenvalues -- 2.24762 2.26915 2.28605 2.29442 2.30495 Alpha virt. eigenvalues -- 2.30956 2.32182 2.33171 2.34261 2.34984 Alpha virt. eigenvalues -- 2.37750 2.39159 2.39915 2.41080 2.41808 Alpha virt. eigenvalues -- 2.42572 2.43110 2.44026 2.45714 2.47364 Alpha virt. eigenvalues -- 2.47927 2.49244 2.50400 2.50696 2.51538 Alpha virt. eigenvalues -- 2.52470 2.53349 2.55133 2.55717 2.57503 Alpha virt. eigenvalues -- 2.57693 2.59039 2.59852 2.60147 2.61122 Alpha virt. eigenvalues -- 2.62202 2.62667 2.64332 2.66598 2.67184 Alpha virt. eigenvalues -- 2.68439 2.69335 2.69588 2.71837 2.73239 Alpha virt. eigenvalues -- 2.73398 2.76480 2.78328 2.79335 2.80356 Alpha virt. eigenvalues -- 2.81626 2.82237 2.83084 2.83872 2.86208 Alpha virt. eigenvalues -- 2.86932 2.87602 2.89012 2.90161 2.90523 Alpha virt. eigenvalues -- 2.92380 2.92612 2.93519 2.93726 2.93850 Alpha virt. eigenvalues -- 2.94400 2.94991 2.96578 2.96807 2.97671 Alpha virt. eigenvalues -- 2.97785 2.98990 3.00147 3.00900 3.01523 Alpha virt. eigenvalues -- 3.02891 3.03318 3.04414 3.04822 3.07357 Alpha virt. eigenvalues -- 3.07943 3.08234 3.09430 3.11410 3.11750 Alpha virt. eigenvalues -- 3.12195 3.13213 3.14399 3.15171 3.16104 Alpha virt. eigenvalues -- 3.16982 3.17726 3.18453 3.18949 3.20145 Alpha virt. eigenvalues -- 3.21296 3.22519 3.23228 3.24689 3.25058 Alpha virt. eigenvalues -- 3.25848 3.27357 3.28596 3.29630 3.30014 Alpha virt. eigenvalues -- 3.30561 3.31791 3.33288 3.33978 3.34419 Alpha virt. eigenvalues -- 3.34690 3.35092 3.37014 3.38432 3.38675 Alpha virt. eigenvalues -- 3.39419 3.40326 3.40735 3.41417 3.42593 Alpha virt. eigenvalues -- 3.43840 3.44481 3.44955 3.45204 3.45546 Alpha virt. eigenvalues -- 3.46646 3.46787 3.47245 3.47443 3.47996 Alpha virt. eigenvalues -- 3.48663 3.48879 3.49793 3.50314 3.51582 Alpha virt. eigenvalues -- 3.52322 3.52915 3.53261 3.53333 3.53615 Alpha virt. eigenvalues -- 3.54814 3.55126 3.55359 3.57000 3.57383 Alpha virt. eigenvalues -- 3.58409 3.58722 3.59978 3.60695 3.61121 Alpha virt. eigenvalues -- 3.61357 3.62363 3.62637 3.63350 3.63641 Alpha virt. eigenvalues -- 3.63938 3.64199 3.65161 3.65578 3.65831 Alpha virt. eigenvalues -- 3.66057 3.66837 3.67437 3.68620 3.69100 Alpha virt. eigenvalues -- 3.69354 3.69962 3.71361 3.71670 3.72099 Alpha virt. eigenvalues -- 3.72908 3.73048 3.73753 3.74280 3.75096 Alpha virt. eigenvalues -- 3.75735 3.76334 3.76826 3.77278 3.77582 Alpha virt. eigenvalues -- 3.79354 3.80686 3.80868 3.81157 3.81908 Alpha virt. eigenvalues -- 3.82702 3.83365 3.83799 3.84934 3.85559 Alpha virt. eigenvalues -- 3.86579 3.87013 3.87301 3.88257 3.88646 Alpha virt. eigenvalues -- 3.89220 3.90998 3.91683 3.92679 3.93678 Alpha virt. eigenvalues -- 3.95177 3.95702 3.96250 3.97528 3.98364 Alpha virt. eigenvalues -- 3.98869 4.00049 4.00703 4.02038 4.03374 Alpha virt. eigenvalues -- 4.05608 4.07613 4.08633 4.09502 4.09800 Alpha virt. eigenvalues -- 4.10964 4.12450 4.13258 4.14458 4.14994 Alpha virt. eigenvalues -- 4.15577 4.15744 4.16692 4.17694 4.19554 Alpha virt. eigenvalues -- 4.20008 4.21035 4.23108 4.23881 4.24567 Alpha virt. eigenvalues -- 4.26130 4.27377 4.27681 4.29323 4.29515 Alpha virt. eigenvalues -- 4.31690 4.32877 4.35517 4.39519 4.41074 Alpha virt. eigenvalues -- 4.45232 4.45883 4.48258 4.53463 4.59613 Alpha virt. eigenvalues -- 4.60404 4.61342 4.63494 4.66581 4.67985 Alpha virt. eigenvalues -- 4.70688 4.77841 4.78746 4.81802 4.88710 Alpha virt. eigenvalues -- 4.90314 4.91245 4.91698 4.92956 4.95557 Alpha virt. eigenvalues -- 4.98072 5.05063 5.08463 5.12679 5.12740 Alpha virt. eigenvalues -- 5.14992 5.15655 5.17989 5.19455 5.20173 Alpha virt. eigenvalues -- 5.20661 5.23862 5.26661 5.27382 5.28136 Alpha virt. eigenvalues -- 5.31028 5.33315 5.37075 5.38377 5.39460 Alpha virt. eigenvalues -- 5.41437 5.44247 5.46947 5.51489 5.57716 Alpha virt. eigenvalues -- 5.63770 5.65511 5.70259 5.74347 5.78763 Alpha virt. eigenvalues -- 5.82536 5.87235 6.04868 6.07310 6.48048 Alpha virt. eigenvalues -- 6.58268 6.62659 6.75168 6.90555 6.97180 Alpha virt. eigenvalues -- 7.13512 7.28203 7.32730 7.44387 7.67818 Alpha virt. eigenvalues -- 8.19142 8.25507 8.26141 8.27365 8.27555 Alpha virt. eigenvalues -- 8.30320 8.31260 8.36000 8.36815 8.42057 Alpha virt. eigenvalues -- 8.44378 8.44963 8.46258 8.47981 8.48428 Alpha virt. eigenvalues -- 8.50292 8.52146 8.52697 8.53759 8.56729 Alpha virt. eigenvalues -- 8.56839 8.57338 8.58386 8.61363 8.63518 Alpha virt. eigenvalues -- 8.64690 8.65770 8.66796 8.67939 8.68508 Alpha virt. eigenvalues -- 8.69943 8.70572 8.70774 8.71970 8.72910 Alpha virt. eigenvalues -- 8.74025 8.74735 8.79064 8.80285 8.80937 Alpha virt. eigenvalues -- 8.82129 8.83766 8.86956 8.88076 8.89804 Alpha virt. eigenvalues -- 8.90079 8.90884 8.92840 8.94968 8.96119 Alpha virt. eigenvalues -- 8.98002 9.21533 9.24630 9.32253 9.36682 Alpha virt. eigenvalues -- 9.38756 9.43466 9.46464 9.69951 9.78215 Alpha virt. eigenvalues -- 9.97502 10.02155 17.50299 17.91778 18.02266 Alpha virt. eigenvalues -- 23.83530 23.87230 24.00890 24.04836 24.11960 Alpha virt. eigenvalues -- 24.13882 24.15269 24.15940 24.16942 24.19356 Alpha virt. eigenvalues -- 24.20313 24.21076 24.22236 24.23868 24.27979 Alpha virt. eigenvalues -- 24.30097 24.30896 24.33632 24.34150 24.38684 Alpha virt. eigenvalues -- 24.38836 24.42572 35.80136 35.82149 35.93694 Alpha virt. eigenvalues -- 35.96039 36.05964 50.45046 67.22036 67.27607 Alpha virt. eigenvalues -- 190.05005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.954965 -0.008392 0.000015 0.025546 -0.037149 -0.014211 2 F -0.008392 9.353009 0.000133 -0.001043 -0.026904 -0.002568 3 F 0.000015 0.000133 9.378154 0.002275 0.001100 0.000111 4 O 0.025546 -0.001043 0.002275 8.666418 0.025314 -0.038121 5 N -0.037149 -0.026904 0.001100 0.025314 6.705411 -0.084129 6 N -0.014211 -0.002568 0.000111 -0.038121 -0.084129 7.616234 7 N -0.000002 0.002094 0.000459 -0.001321 -0.081608 0.018950 8 N -0.202993 0.000613 -0.000016 0.083695 0.015165 0.005783 9 N 0.000058 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001298 -0.000092 -0.000769 0.000086 0.049731 0.369598 11 C 0.010205 -0.037989 -0.005712 -0.014445 0.398712 -0.173981 12 C 0.533945 0.058505 0.001271 -0.030886 -0.844741 -0.690396 13 C -0.138937 -0.138040 -0.026405 0.039059 -0.141912 0.087879 14 C 0.643647 -0.050395 0.005903 -0.040287 -0.116419 -0.150991 15 C -0.309171 -0.000967 -0.003890 0.071254 0.013965 0.002494 16 C -3.224513 0.030673 0.000432 0.098605 -0.068590 -0.073102 17 C -4.595946 -0.001299 -0.000004 -0.029340 0.036441 0.011659 18 C 4.210990 0.005712 0.000029 -0.051045 -0.037641 -0.040116 19 C -0.023348 0.000000 0.000000 0.000360 0.000045 0.000199 20 C 0.490944 0.000024 -0.000001 -0.007257 -0.003695 -0.002679 21 C -0.425961 0.000021 0.000000 -0.003637 0.000396 0.000337 22 C -0.036604 -0.000001 0.000000 0.000784 -0.000793 0.000053 23 C -0.063801 0.000000 0.000000 -0.000065 -0.000047 0.000961 24 C -0.068436 0.000000 0.000001 -0.003950 0.000109 0.006244 25 C 0.507478 0.000013 0.000000 0.021388 -0.000390 0.001797 26 C -0.264001 -0.030656 -0.085138 -0.102275 0.118079 0.470728 27 C 0.046136 0.016426 -0.120021 -0.056488 0.150847 0.072785 28 C 0.031939 -0.005268 0.369359 0.047297 -0.024790 -0.092988 29 C -0.014503 0.085506 -0.184261 0.040677 0.002612 0.069925 30 C -0.009615 -0.001544 0.046236 -0.025267 0.113416 -0.058777 31 C -0.210590 0.105285 0.006707 -0.058288 0.252547 0.031980 32 H -0.000057 -0.000028 -0.000108 -0.000937 0.024030 -0.019443 33 H 0.004180 0.013359 -0.000377 0.001195 -0.059013 -0.006003 34 H 0.009280 -0.000206 0.000395 0.021703 -0.066752 0.076584 35 H -0.224796 0.025218 0.000360 -0.025507 -0.029547 -0.017730 36 H -0.253425 -0.000039 0.000000 -0.001269 -0.000653 -0.000073 37 H 0.010500 0.000004 0.000000 0.000297 0.000261 0.000070 38 H 0.001222 0.000000 0.000000 0.000009 -0.000010 -0.000001 39 H 0.000360 0.000000 0.000000 -0.000098 0.000049 0.000015 40 H 0.010064 0.000051 -0.000011 0.006425 0.003684 -0.003156 41 H -0.004245 -0.000468 -0.018024 -0.008712 0.006175 -0.006994 42 H -0.000161 -0.000228 -0.019958 -0.000161 -0.001313 0.000891 43 H 0.001607 -0.031241 -0.000351 -0.000511 0.001404 -0.002608 44 H -0.095173 -0.030624 -0.000072 0.000223 0.178603 0.055514 45 H -0.082820 0.000940 0.000041 0.004765 -0.083931 0.058747 46 H -0.015329 -0.001484 0.000731 -0.000336 0.001640 0.000132 47 H 0.039930 -0.000191 -0.000219 0.005821 -0.001953 -0.000727 48 H -0.010217 0.001159 -0.002242 0.005777 0.005057 0.001449 7 8 9 10 11 12 1 S -0.000002 -0.202993 0.000058 -0.001298 0.010205 0.533945 2 F 0.002094 0.000613 0.000000 -0.000092 -0.037989 0.058505 3 F 0.000459 -0.000016 0.000000 -0.000769 -0.005712 0.001271 4 O -0.001321 0.083695 0.000000 0.000086 -0.014445 -0.030886 5 N -0.081608 0.015165 0.000000 0.049731 0.398712 -0.844741 6 N 0.018950 0.005783 0.000000 0.369598 -0.173981 -0.690396 7 N 6.798425 0.000210 0.000000 0.342060 0.318667 0.085725 8 N 0.000210 7.553680 -0.000010 0.001194 0.008241 0.119564 9 N 0.000000 -0.000010 6.438651 0.000000 0.000000 0.000005 10 C 0.342060 0.001194 0.000000 5.262229 -0.383113 -0.086634 11 C 0.318667 0.008241 0.000000 -0.383113 6.255880 -0.970569 12 C 0.085725 0.119564 0.000005 -0.086634 -0.970569 15.203026 13 C 0.036799 0.096335 -0.000015 -0.081699 0.108506 -2.137921 14 C 0.002697 -0.461675 0.000027 -0.027126 -0.144676 1.167943 15 C -0.000018 0.145279 0.000000 0.004034 -0.000713 -0.267981 16 C 0.003502 0.115126 -0.000154 -0.016335 -0.060418 0.384415 17 C -0.000442 0.055949 0.000542 0.005768 -0.000840 -0.300986 18 C 0.000235 -0.158158 -0.001772 -0.008977 0.007382 0.196709 19 C 0.000000 0.003338 0.096574 0.000048 -0.000018 -0.001381 20 C 0.000016 -0.191767 0.039122 -0.001805 0.000048 -0.010217 21 C -0.000017 -0.079850 0.004826 -0.000146 0.000351 -0.045918 22 C 0.000002 -0.028866 -0.033798 -0.000090 -0.000034 0.001525 23 C -0.000004 0.045138 0.584525 0.000087 -0.000014 -0.004174 24 C -0.000008 0.034379 0.001308 0.001555 -0.000498 -0.025330 25 C 0.000020 0.216755 -0.005989 0.000014 0.000536 0.039062 26 C 0.011648 0.118857 -0.000003 0.084655 0.101720 -2.553585 27 C -0.028125 0.004776 0.000000 0.040629 0.120928 -1.521634 28 C 0.015737 0.000812 0.000000 -0.053983 -0.062604 0.718421 29 C 0.004663 0.003498 0.000000 0.020643 0.058764 -0.439983 30 C -0.032158 -0.014866 0.000000 0.009723 0.108515 -0.451559 31 C -0.010488 -0.001522 0.000000 0.038283 0.039823 -1.241270 32 H 0.000139 -0.000221 0.000000 0.354904 -0.040880 0.013442 33 H 0.020426 -0.000334 0.000000 -0.036123 0.311775 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-0.001484 -0.000191 0.001159 3 F -0.000351 -0.000072 0.000041 0.000731 -0.000219 -0.002242 4 O -0.000511 0.000223 0.004765 -0.000336 0.005821 0.005777 5 N 0.001404 0.178603 -0.083931 0.001640 -0.001953 0.005057 6 N -0.002608 0.055514 0.058747 0.000132 -0.000727 0.001449 7 N -0.001457 -0.011603 0.007323 0.000080 0.000004 0.000028 8 N -0.000122 0.024526 -0.026291 -0.006910 -0.012260 0.018518 9 N 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 C 0.000677 0.014597 -0.035330 -0.000535 -0.000239 0.001071 11 C 0.003528 0.009744 -0.008178 0.002966 -0.000678 -0.006680 12 C 0.008139 -0.275166 0.250137 -0.024589 0.006109 -0.000894 13 C -0.000592 -0.074606 0.166579 0.097487 -0.072030 0.034683 14 C -0.001556 -0.034125 -0.064515 -0.058475 0.008716 -0.151609 15 C 0.000368 0.079711 -0.069211 0.265304 0.443124 0.483613 16 C -0.003143 0.048984 0.061747 -0.048793 0.009156 -0.111126 17 C -0.000504 0.086488 -0.000932 -0.001286 -0.008895 -0.012239 18 C 0.000058 -0.140210 -0.046467 -0.055424 -0.007209 -0.009932 19 C 0.000000 0.000185 0.002080 0.000311 -0.000152 0.000017 20 C -0.000031 -0.007625 0.008965 -0.003437 0.000524 -0.001918 21 C -0.000018 -0.003270 -0.002532 0.002054 -0.000462 -0.000646 22 C -0.000001 -0.001234 -0.001262 0.000978 0.000371 -0.000118 23 C 0.000000 0.000332 0.008466 0.001495 -0.000980 0.000159 24 C 0.000001 0.004890 0.000788 -0.001535 -0.001542 0.000951 25 C 0.000040 -0.002627 0.001772 0.003904 -0.002206 0.003898 26 C 0.002124 0.129370 0.012380 0.079005 -0.033295 0.024760 27 C 0.009770 -0.008922 0.034954 0.048721 -0.016366 0.031517 28 C -0.010457 -0.054544 0.007669 0.020578 -0.000039 -0.030374 29 C -0.111215 0.019579 0.003420 0.004111 0.000756 0.010334 30 C 0.361055 0.042521 -0.033492 -0.021579 0.006964 0.019427 31 C 0.032551 0.203743 -0.019130 -0.008951 -0.005839 0.062841 32 H 0.000078 0.002298 -0.004954 -0.000016 -0.000016 0.000001 33 H -0.004200 -0.035107 0.016272 0.000021 0.000102 -0.001595 34 H -0.000520 0.000736 0.029364 0.003011 0.003208 0.000476 35 H -0.006690 -0.030624 0.007223 -0.006211 -0.011155 -0.027734 36 H -0.000012 0.001450 -0.002996 -0.001485 0.001848 -0.000888 37 H 0.000001 0.000262 -0.000079 0.000657 -0.000620 0.000127 38 H 0.000000 -0.000010 -0.000274 -0.000058 0.000056 -0.000008 39 H 0.000000 0.000059 -0.000478 0.000260 -0.000002 -0.000001 40 H -0.000002 -0.000663 -0.004861 -0.004510 0.000324 0.000535 41 H 0.002117 0.002841 -0.004151 -0.001829 0.000199 0.000604 42 H 0.011278 0.000194 -0.000215 -0.000004 0.000094 -0.000751 43 H 0.410468 -0.000657 0.000004 0.000289 -0.000015 -0.000330 44 H -0.000657 0.599146 -0.091391 0.000852 -0.000837 0.006069 45 H 0.000004 -0.091391 0.590298 0.004943 -0.002370 0.000094 46 H 0.000289 0.000852 0.004943 0.436837 -0.000815 -0.012353 47 H -0.000015 -0.000837 -0.002370 -0.000815 0.345198 0.019237 48 H -0.000330 0.006069 0.000094 -0.012353 0.019237 0.421453 Mulliken charges: 1 1 S -1.197316 2 F -0.329079 3 F -0.346131 4 O -0.667730 5 N 0.607185 6 N -0.482328 7 N -0.503894 8 N -0.431832 9 N -0.120228 10 C 0.126157 11 C 0.085917 12 C -1.127489 13 C -0.190601 14 C -0.370039 15 C -1.045377 16 C 2.012003 17 C 1.198150 18 C -1.013269 19 C -1.412074 20 C 0.434718 21 C -0.209952 22 C -0.488033 23 C 1.292659 24 C -0.561308 25 C -0.313763 26 C 0.345517 27 C -0.459960 28 C 0.064409 29 C -0.150186 30 C -0.343025 31 C 0.288653 32 H 0.262402 33 H 0.226601 34 H 0.472595 35 H 0.315957 36 H 0.281327 37 H 0.271793 38 H 0.326396 39 H 0.332926 40 H 0.308402 41 H 0.358457 42 H 0.310890 43 H 0.330676 44 H 0.386170 45 H 0.306902 46 H 0.299577 47 H 0.289374 48 H 0.227800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.197316 2 F -0.329079 3 F -0.346131 4 O -0.195135 5 N 0.607185 6 N -0.482328 7 N -0.503894 8 N -0.431832 9 N -0.120228 10 C 0.388558 11 C 0.312518 12 C -0.434417 13 C -0.190601 14 C -0.054082 15 C -0.228626 16 C 2.012003 17 C 1.479477 18 C -1.013269 19 C -1.412074 20 C 0.434718 21 C 0.061841 22 C -0.161637 23 C 1.292659 24 C -0.228382 25 C -0.005361 26 C 0.345517 27 C -0.101504 28 C 0.064409 29 C 0.160704 30 C -0.012349 31 C 0.288653 Electronic spatial extent (au): = 100257.1079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6678 Y= 1.1059 Z= -2.3287 Tot= 11.9492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0010 YY= -196.5409 ZZ= -234.0904 XY= -92.4066 XZ= -88.7126 YZ= 11.1841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8764 YY= 13.3365 ZZ= -24.2130 XY= -92.4066 XZ= -88.7126 YZ= 11.1841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.2496 YYY= -5217.4809 ZZZ= -4013.3346 XYY= -948.5733 XXY= -1640.3638 XXZ= -1200.6152 XZZ= -1003.1361 YZZ= -1436.5458 YYZ= -1010.4522 XYZ= -531.1632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3707.2519 YYYY= -97158.9178 ZZZZ= -61297.3475 XXXY= -1999.2327 XXXZ= -2537.4966 YYYX= -11093.3403 YYYZ= -25086.2332 ZZZX= -12395.0875 ZZZY= -22991.1168 XXYY= -15656.6580 XXZZ= -10811.4825 YYZZ= -20303.1992 XXYZ= -8165.7487 YYXZ= -4594.2481 ZZXY= -5210.4944 N-N= 3.124816844686D+03 E-N=-1.045755397662D+04 KE= 1.789523619739D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\07-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0,-2.890926,8.12004 5,6.735565\F,0,-1.792285,10.948072,2.995955\F,0,2.395536,9.331943,-0.0 55779\O,0,1.18436,8.321255,4.471354\N,0,1.088258,11.290217,4.951495\N, 0,2.380361,11.058409,5.302335\N,0,2.202668,12.98397,4.10052\N,0,-0.465 263,7.306578,6.529041\N,0,3.545366,3.962394,12.095253\C,0,2.996084,12. 105582,4.768821\C,0,1.008415,12.429728,4.233439\C,0,0.044445,10.326071 ,5.219838\C,0,0.057023,9.133085,4.227819\C,0,-1.258195,8.307036,4.4096 34\C,0,-1.273054,7.083617,3.494301\C,0,-1.41426,7.885437,5.84103\C,0,- 2.157945,7.39089,8.100524\C,0,-0.863407,7.021896,7.818244\C,0,2.793422 ,4.48433,11.367636\C,0,0.071501,6.373064,8.738634\C,0,-0.238778,6.2138 65,10.098965\C,0,0.646698,5.595317,10.963373\C,0,1.877531,5.119694,10. 482013\C,0,2.200563,5.275788,9.125386\C,0,1.305188,5.89524,8.269615\C, 0,0.17464,9.632801,2.797733\C,0,1.247083,9.243677,1.99366\C,0,1.349123 ,9.725638,0.697484\C,0,0.418743,10.595249,0.149051\C,0,-0.651656,10.99 5789,0.941801\C,0,-0.751198,10.512506,2.23606\H,0,4.063578,12.240961,4 .877301\H,0,0.069794,12.810144,3.85317\H,0,1.018968,7.872686,5.320254\ H,0,-2.098631,8.958667,4.150989\H,0,-2.715098,7.262424,9.017291\H,0,-1 .179704,6.586954,10.490856\H,0,0.397447,5.479962,12.012701\H,0,3.15056 5,4.908556,8.751944\H,0,1.55307,6.010466,7.220103\H,0,1.996149,8.56848 3,2.387282\H,0,0.533566,10.950596,-0.868306\H,0,-1.405623,11.68048,0.5 70737\H,0,-0.909612,10.85533,5.177141\H,0,0.18326,9.948507,6.235616\H, 0,-0.412622,6.443315,3.702535\H,0,-2.183884,6.499849,3.644637\H,0,-1.2 30625,7.386447,2.444908\\Version=ES64L-G09RevD.01\HF=-1795.6633432\RMS D=6.881e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 1 days 7 hours 1 minutes 19.8 seconds. File lengths (MBytes): RWF= 2022 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 7 13:33:26 2024.