OPT boxr 28.0 solutename benzene END Molecule Benzene 1 C 0.00000000 1.40045640 0.00000000 C 1.21283082 0.70022820 0.00000000 C 1.21283082 -0.70022820 0.00000000 C 0.00000000 -1.40045640 0.00000000 C -1.21283082 -0.70022820 0.00000000 C -1.21283082 0.70022820 0.00000000 H 2.14092137 1.23606153 0.00000000 H 2.14092137 -1.23606153 0.00000000 H 0.00000000 -2.47212306 0.00000000 H -2.14092137 -1.23606153 0.00000000 H -2.14092137 1.23606153 0.00000000 H 0.00000000 2.47212306 0.00000000 End Molecule Chloroform 50 C 0.00000000 0.00000000 -0.13800000 Cl 0.83438600 1.44519895 0.45200000 H 0.00000000 0.00000000 -1.21800000 Cl 0.83438600 -1.44519895 0.45200000 Cl -1.66877200 0.00000000 0.45200000 End Molecule Chloride 1 Cl 0.00000000 0.00000000 0.00000000 End Molecule Sodium 1 Na 0.00000000 0.00000000 0.00000000 End

514 RGC generated structures C -0.000000 1.400456 0.000000 C 1.212831 0.700228 0.000000 C 1.212831 -0.700228 0.000000 C -0.000000 -1.400456 0.000000 C -1.212831 -0.700228 0.000000 C -1.212831 0.700228 0.000000 H 2.140921 1.236062 0.000000 H 2.140921 -1.236062 0.000000 H -0.000000 -2.472123 0.000000 H -2.140921 -1.236062 0.000000 H -2.140921 1.236062 0.000000 H -0.000000 2.472123 0.000000 Cl 0.843397 2.521812 3.018690 Na -1.039279 -1.392535 3.251401 C 2.548375 -2.801237 -2.802901 Cl 2.101137 -3.631043 -1.304803 H 2.716414 -3.530205 -3.581855 Cl 1.240277 -1.711494 -3.286885 Cl 4.028312 -1.866476 -2.540399 C -0.046458 1.648670 6.926001 Cl -1.217533 1.905363 5.623852 H -0.448231 2.032101 7.852262 Cl 0.277287 -0.083204 7.095420 Cl 1.459331 2.495449 6.540692 C -0.039731 -0.355342 -6.515099 Cl 1.540210 0.410189 -6.290047 H -0.511342 0.045779 -7.400020 Cl 0.172363 -2.102816 -6.700172 Cl -1.058848 -0.030793 -5.104791 C -4.186075 -3.758392 1.118298 Cl -4.554997 -4.010089 2.831028 H -4.863646 -4.343622 0.514308 Cl -4.372039 -2.043728 0.720495 Cl -2.520727 -4.262231 0.793243 C 2.487096 3.544995 -2.267359 Cl 3.813059 2.375053 -2.190175 H 2.816024 4.427567 -2.795821 Cl 1.113424 2.824497 -3.119891 Cl 1.995726 3.988996 -0.625921 C -3.673673 3.386778 -0.730360 Cl -3.168945 3.428352 0.965642 H -4.465505 4.104100 -0.888002 Cl -2.296375 3.791260 -1.765900 Cl -4.257975 1.765110 -1.132463 C 1.934504 -3.907602 5.654706 Cl 0.604842 -3.954323 6.822060 H 2.752942 -4.512066 6.016896 Cl 1.376417 -4.541210 4.099077 Cl 2.480923 -2.236623 5.449390 C -5.777563 1.742952 3.585357 Cl -4.978131 3.296781 3.867177 H -6.789747 1.785753 3.959591 Cl -5.804465 1.399603 1.849186 Cl -4.891235 0.462325 4.426379 C 5.551353 1.606397 -5.902743 Cl 6.508600 2.073681 -4.489158 H 6.190127 1.565745 -6.772637 Cl 4.829162 0.014280 -5.626151 Cl 4.269417 2.797854 -6.167261 C -0.281907 7.256413 0.568729 Cl 1.270813 7.270860 -0.280830 H -0.333818 8.102236 1.238272 Cl -1.599695 7.354360 -0.608871 Cl -0.431764 5.757807 1.498581 C 4.559496 -3.461684 2.157342 Cl 3.973559 -4.890888 1.293078 H 4.756316 -3.719480 3.187489 Cl 6.050436 -2.883443 1.398636 Cl 3.331927 -2.188221 2.092014 C -6.349933 -1.216833 -2.924345 Cl -7.013020 -1.715200 -1.360745 H -6.704910 -1.884708 -3.695276 Cl -6.872982 0.434626 -3.287669 Cl -4.582030 -1.275351 -2.861152 C 5.933849 -2.267968 6.700507 Cl 4.750459 -1.725625 7.899819 H 6.930164 -2.158117 7.102614 Cl 5.639891 -3.968884 6.308876 Cl 5.778350 -1.289430 5.233816 C -2.555064 -1.854690 -9.355245 Cl -3.060553 -2.132693 -7.681897 H -3.397700 -2.000656 -10.014834 Cl -1.954722 -0.198057 -9.522744 Cl -1.268928 -2.994099 -9.780100 C -6.352327 4.529190 -3.856933 Cl -6.656070 3.869253 -2.242894 H -7.238662 4.418083 -4.463946 Cl -5.939178 6.245199 -3.724564 Cl -5.009127 3.655212 -4.608515 C 2.426309 2.634353 -9.794905 Cl 3.504741 1.280047 -9.426480 H 2.378688 2.775954 -10.864523 Cl 0.806359 2.284570 -9.173363 Cl 3.045870 4.106376 -9.031889 C -9.528059 0.092884 2.022001 Cl -9.155215 1.753016 2.509700 H -10.405738 -0.249042 2.550362 Cl -9.832353 0.044211 0.279034 Cl -8.158189 -0.958195 2.411346 C -0.279780 0.317942 -12.971055 Cl -1.855946 -0.487394 -12.977053 H 0.092527 0.388034 -13.982427 Cl -0.450244 1.943226 -12.291132 Cl 0.856678 -0.616879 -11.987453 C 4.402554 -5.780307 -4.249727 Cl 3.047724 -6.503961 -3.370147 H 4.980316 -6.559196 -4.725041 Cl 3.781349 -4.671345 -5.481477 Cl 5.431701 -4.889103 -3.118571 C 1.892366 9.367165 3.402808 Cl 0.246188 8.746275 3.596438 H 2.320704 9.560990 4.375103 Cl 2.878633 8.168815 2.551846 Cl 1.850278 10.868746 2.466655 C -1.226699 1.361788 10.765816 Cl -0.079469 0.014200 10.793545 H -1.602580 1.535163 11.763341 Cl -0.410524 2.819527 10.181218 Cl -2.574078 0.967494 9.687854 C 0.444047 5.502022 -13.193585 Cl 0.693446 4.366132 -14.527922 H 0.591944 6.511519 -13.547764 Cl -1.204578 5.330155 -12.572784 Cl 1.600889 5.155326 -11.899592 C 7.818842 -0.394186 9.893662 Cl 7.164305 0.691723 8.658639 H 8.409319 0.174537 10.596719 Cl 6.486823 -1.187412 10.747722 Cl 8.837670 -1.618944 9.122391 C -13.262254 0.341841 -1.119530 Cl -12.842442 1.892686 -0.376874 H -14.215001 0.428840 -1.620633 Cl -12.016464 -0.106184 -2.294340 Cl -13.366411 -0.903560 0.133877 C -6.008668 -5.660738 -2.831731 Cl -5.862193 -4.331665 -3.991477 H -6.205223 -6.580988 -3.361736 Cl -4.500179 -5.816222 -1.918941 Cl -7.341499 -5.326138 -1.716157 C 1.416090 6.494955 -5.458791 Cl 0.821050 7.183159 -3.940502 H 1.171377 7.158395 -6.275102 Cl 3.172347 6.294635 -5.367502 Cl 0.655931 4.919767 -5.730528 C 5.198432 2.564817 1.865173 Cl 4.093847 3.888069 2.267416 H 5.726736 2.253979 2.754372 Cl 4.274035 1.199905 1.220655 Cl 6.361582 3.115909 0.650150 C -0.785310 2.269185 14.590643 Cl -0.971126 0.611644 13.998249 H -0.785786 2.267679 15.670641 Cl 0.744175 2.938041 14.002249 Cl -2.128198 3.260337 14.001431 C 8.118844 4.399776 -7.320771 Cl 9.236759 3.171831 -6.708141 H 8.680120 5.204090 -7.772929 Cl 7.049852 3.673601 -8.530246 Cl 7.150049 5.035713 -5.982892 C -9.494643 5.008420 -6.038014 Cl -9.689106 4.216911 -4.466837 H -10.458077 5.097716 -6.517828 Cl -8.799962 6.619639 -5.805014 Cl -8.415901 4.042362 -7.055829 C -1.558591 6.003021 6.021500 Cl -2.138607 5.056596 7.400180 H -1.322864 7.005556 6.346703 Cl -0.106614 5.242858 5.353057 Cl -2.816881 6.066568 4.778291 C -10.045265 -3.543699 -4.543633 Cl -10.192134 -3.883271 -2.812731 H -11.029568 -3.491193 -4.984983 Cl -9.212549 -1.998780 -4.773218 Cl -9.117949 -4.835098 -5.321626 C -7.524402 -9.289298 -1.497263 Cl -8.562978 -8.240516 -0.520372 H -7.873407 -10.308864 -1.425982 Cl -7.577741 -8.764183 -3.186733 Cl -5.860505 -9.192239 -0.901505 C 0.049499 6.834971 10.218601 Cl -1.645535 6.388841 10.465028 H 0.586302 6.738621 11.150781 Cl 0.771576 5.763890 9.008522 Cl 0.142697 8.510089 9.654513 C 6.832321 -8.608735 -3.173783 Cl 7.211385 -7.607003 -4.582947 H 7.485340 -9.468790 -3.157326 Cl 7.066297 -7.661936 -1.696716 Cl 5.149055 -9.147730 -3.268658 C -3.936532 -6.993169 -6.230310 Cl -4.813963 -5.653679 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-0.690279 Cl 8.200616 7.452359 -2.398322 Cl 5.860443 5.757726 -2.477126 C -3.372918 10.131861 5.170788 Cl -3.275374 9.299071 3.611992 H -4.355234 10.565556 5.286392 Cl -3.081640 8.974053 6.477516 Cl -2.151835 11.411680 5.233394 C 6.919916 9.653902 2.584590 Cl 6.714621 7.895904 2.598658 H 7.265522 9.983752 3.553174 Cl 8.108487 10.099260 1.350956 Cl 5.370228 10.425955 2.216755 C -12.743867 4.180005 3.457265 Cl -10.994377 4.442716 3.400997 H -13.220251 4.760725 2.681235 Cl -13.090965 2.462615 3.206280 Cl -13.365521 4.682947 5.036346 C -2.320710 -6.418288 5.221590 Cl -1.585743 -6.099976 3.643173 H -3.213441 -7.011668 5.089934 Cl -1.172010 -7.298718 6.240526 Cl -2.741293 -4.883688 5.996841 C -6.902769 6.904535 5.964084 Cl -7.769761 5.445283 5.462280 H -7.610639 7.641700 6.313238 Cl -5.777279 6.502521 7.269670 Cl -6.001149 7.557670 4.588077 C -5.816391 7.780837 0.637480 Cl -5.792589 8.313637 -1.050257 H -5.663912 8.631171 1.285618 Cl -7.380953 7.036365 0.999151 Cl -4.525526 6.598908 0.901320 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-6.699144 10.645821 2.840096 H -7.660055 12.143110 1.288169 Cl -8.982106 12.375036 3.230357 Cl -6.376263 13.515498 2.717199 C -2.164190 -3.438046 10.940609 Cl -0.442907 -3.360858 11.345737 H -2.708496 -2.727539 11.545019 Cl -2.385396 -3.047798 9.228396 Cl -2.772209 -5.069923 11.257135 C 12.843802 2.417156 -7.023671 Cl 11.870079 0.944409 -7.149283 H 13.890880 2.154668 -6.990110 Cl 12.538713 3.447888 -8.429876 Cl 12.406568 3.289362 -5.546855 C -6.114331 2.748325 10.884602 Cl -5.645506 1.054250 11.092473 H -6.871045 3.004231 11.611443 Cl -4.698635 3.785045 11.116806 Cl -6.758681 2.986282 9.253318 C -14.289963 -3.145465 -4.378276 Cl -13.172973 -2.059505 -5.218467 H -15.029683 -3.510653 -5.075307 Cl -13.389284 -4.511886 -3.704058 Cl -15.095316 -2.266501 -3.069945 C -9.443351 -9.227820 -6.877890 Cl -8.369607 -7.834171 -6.683682 H -10.162696 -9.022272 -7.656796 Cl -8.488298 -10.651700 -7.317593 Cl -10.293223 -9.534458 -5.355855 C 9.145190 4.634615 7.530054 Cl 10.059944 5.401380 8.837034 H 9.352274 5.142434 6.599658 Cl 9.622385 2.935610 7.393802 Cl 7.413853 4.734597 7.884141 C -3.254815 12.714084 -3.313620 Cl -2.916849 11.333348 -2.258988 H -4.311939 12.934042 -3.291074 Cl -2.346568 14.124309 -2.748596 Cl -2.768521 12.324107 -4.970223 C 5.505623 -10.670480 3.516945 Cl 7.199325 -11.013282 3.133850 H 5.364276 -10.705950 4.587068 Cl 5.079655 -9.060061 2.918614 Cl 4.469542 -11.879966 2.744560 C 4.409599 12.909865 -6.830164 Cl 3.909609 11.627848 -7.943422 H 5.161777 13.524018 -7.302863 Cl 3.009033 13.908593 -6.413205 Cl 5.077420 12.186625 -5.359164 C -5.147066 6.211316 -11.080095 Cl -5.551963 4.850395 -12.136908 H -6.039050 6.783772 -10.872591 Cl -4.472356 5.599412 -9.562452 Cl -3.955015 7.245948 -11.881003 C 12.470213 -4.970518 1.725364 Cl 12.886441 -5.334657 0.043979 H 12.802021 -5.777891 2.361330 Cl 13.264448 -3.467226 2.217504 Cl 10.715952 -4.786478 1.872333 C -11.057285 -5.249536 6.620861 Cl -9.393588 -5.382167 6.031437 H -11.300718 -6.120772 7.210850 Cl -11.215121 -3.797256 7.620296 Cl -12.164186 -5.141325 5.243922 C 4.488561 -10.671246 -7.033947 Cl 2.974805 -11.448980 -7.520335 H 5.185228 -10.691965 -7.858948 Cl 4.168132 -8.992264 -6.574334 Cl 5.180986 -11.538538 -5.655089 C -6.648776 10.628706 -4.504438 Cl -5.291224 9.686926 -5.139263 H -7.542622 10.022598 -4.512979 Cl -6.293005 11.131956 -2.845201 Cl -6.897185 12.060579 -5.514850 C 2.941219 14.340229 3.904039 Cl 3.202170 12.939750 4.954497 H 3.335962 15.225724 4.379935 Cl 3.767593 14.081931 2.360249 Cl 1.206953 14.547781 3.617432 C -9.981138 -1.550924 10.626408 Cl -9.391476 -0.467724 9.356810 H -9.666074 -1.180449 11.590712 Cl -11.748897 -1.619395 10.569500 Cl -9.319395 -3.172818 10.372524 C 1.372358 9.011395 -10.592671 Cl 0.580417 7.817363 -9.553432 H 1.011260 9.998974 -10.346305 Cl 3.123104 8.943610 -10.341285 Cl 1.005352 8.654679 -12.287062 C 11.474284 1.661426 4.171974 Cl 13.005373 1.729778 3.286540 H 11.663541 1.379064 5.197086 Cl 10.697947 3.251576 4.131710 Cl 10.409362 0.465682 3.417628 C -0.193369 -13.820751 -0.536364 Cl -1.464165 -15.010528 -0.856379 H -0.194454 -13.074135 -1.316725 Cl -0.493177 -13.042749 1.024958 Cl 1.379015 -14.632598 -0.498747 C -11.038346 9.272724 -3.927911 Cl -12.008790 7.796991 -4.043450 H -11.670066 10.096639 -3.630432 Cl -9.759775 9.045419 -2.725209 Cl -10.311153 9.625456 -5.502607 C -13.534383 3.257754 -4.775320 Cl -14.975866 2.311906 -4.374824 H -13.767974 3.951025 -5.569808 Cl -13.002164 4.155938 -3.346017 Cl -12.242288 2.169224 -5.303043 C -7.443802 -3.097830 -12.297545 Cl -6.131435 -1.910166 -12.290688 H -8.384781 -2.593622 -12.461047 Cl -7.170420 -4.271722 -13.593747 Cl -7.487390 -3.937944 -10.740236 C -10.377299 -8.703984 2.620374 Cl -10.055740 -10.223596 1.771680 H -10.982081 -8.900210 3.493377 Cl -8.845165 -7.969861 3.116890 Cl -11.239823 -7.596906 1.541797 C -5.459373 -12.692609 -5.097901 Cl -4.369566 -14.069132 -5.322411 H -5.532304 -12.136876 -6.021070 Cl -7.063555 -13.279618 -4.634308 Cl -4.825471 -11.639862 -3.824012 C 3.970654 -6.657923 12.804520 Cl 5.534838 -5.833247 12.882881 H 3.831807 -7.251921 13.695748 Cl 2.675658 -5.456938 12.688249 Cl 3.929023 -7.710088 11.381805 C 4.443473 9.060782 11.075779 Cl 2.894864 8.390292 11.609775 H 4.630013 9.991113 11.591617 Cl 5.740624 7.913235 11.441065 Cl 4.389213 9.354112 9.331098

-------------- OPT parameters -------------- BOXR * 0.280000E+02 DENSITY 0.000000E+00 MXROT 125 OVERLAP 0.400000E+00 BOXX 0.000000E+00 IBOX 1 MXTRY 1000 RADFACT 0.100000E+01 BOXY 0.000000E+00 IRADEX 1 NSOLUTE 0 SOLUTENAME * benzene BOXZ 0.000000E+00 IUNIT 1 NSOLVENT 0 Molecular descriptions read ---------------------------------------------------------------------------------------------------- Molecule Number #Atoms Total mass Total volume Density(guess) ---------------------------------------------------------------------------------------------------- Benzene 1 12 78.113400 950.876883 0.920550 Chloroform 100 5 119.377900 916.499319 1.459613 Chloride 1 1 35.453000 288.833304 1.375472 Sodium 1 1 22.989800 748.605702 0.344134 G E N E R A L O P T I O N S: VanDerWaals volume: 93638.2478 Volume Box (au): 91952.3226 Volume Box (A3): 13625.9313 Box dimensions (au): 0.0000 0.0000 0.0000 28.0000 Box dimensions (A): 0.0000 0.0000 0.0000 14.8170 Total Mass (amu): 12074.3462 Density (kg/l): 1.4715 Assigned molecule 1 to type 1 Benzene Assigned molecule 2 to type 3 Chloride Assigned molecule 3 to type 4 Sodium Assigned molecule 4 to type 2 Chloroform Assigned molecule 5 to type 2 Chloroform Assigned molecule 6 to type 2 Chloroform Assigned molecule 7 to type 2 Chloroform Assigned molecule 8 to type 2 Chloroform Assigned molecule 9 to type 2 Chloroform Assigned molecule 10 to type 2 Chloroform Assigned molecule 11 to type 2 Chloroform Assigned molecule 12 to type 2 Chloroform Assigned molecule 13 to type 2 Chloroform Assigned molecule 14 to type 2 Chloroform Assigned molecule 15 to type 2 Chloroform Assigned molecule 16 to type 2 Chloroform Assigned molecule 17 to type 2 Chloroform Assigned molecule 18 to type 2 Chloroform Assigned molecule 19 to type 2 Chloroform Assigned molecule 20 to type 2 Chloroform Assigned molecule 21 to type 2 Chloroform Assigned molecule 22 to type 2 Chloroform Assigned molecule 23 to type 2 Chloroform Assigned molecule 24 to type 2 Chloroform Assigned molecule 25 to type 2 Chloroform Assigned molecule 26 to type 2 Chloroform Assigned molecule 27 to type 2 Chloroform Assigned molecule 28 to type 2 Chloroform Assigned molecule 29 to type 2 Chloroform Assigned molecule 30 to type 2 Chloroform Assigned molecule 31 to type 2 Chloroform Assigned molecule 32 to type 2 Chloroform Assigned molecule 33 to type 2 Chloroform Assigned molecule 34 to type 2 Chloroform Assigned molecule 35 to type 2 Chloroform Assigned molecule 36 to type 2 Chloroform Assigned molecule 37 to type 2 Chloroform Assigned molecule 38 to type 2 Chloroform Assigned molecule 39 to type 2 Chloroform Assigned molecule 40 to type 2 Chloroform Assigned molecule 41 to type 2 Chloroform Assigned molecule 42 to type 2 Chloroform Assigned molecule 43 to type 2 Chloroform Assigned molecule 44 to type 2 Chloroform Assigned molecule 45 to type 2 Chloroform Assigned molecule 46 to type 2 Chloroform Assigned molecule 47 to type 2 Chloroform Assigned molecule 48 to type 2 Chloroform Assigned molecule 49 to type 2 Chloroform Assigned molecule 50 to type 2 Chloroform Assigned molecule 51 to type 2 Chloroform Assigned molecule 52 to type 2 Chloroform Assigned molecule 53 to type 2 Chloroform Assigned molecule 54 to type 2 Chloroform Assigned molecule 55 to type 2 Chloroform Assigned molecule 56 to type 2 Chloroform Assigned molecule 57 to type 2 Chloroform Assigned molecule 58 to type 2 Chloroform Assigned molecule 59 to type 2 Chloroform Assigned molecule 60 to type 2 Chloroform Assigned molecule 61 to type 2 Chloroform Assigned molecule 62 to type 2 Chloroform Assigned molecule 63 to type 2 Chloroform Assigned molecule 64 to type 2 Chloroform Assigned molecule 65 to type 2 Chloroform Assigned molecule 66 to type 2 Chloroform Assigned molecule 67 to type 2 Chloroform Assigned molecule 68 to type 2 Chloroform Assigned molecule 69 to type 2 Chloroform Assigned molecule 70 to type 2 Chloroform Assigned molecule 71 to type 2 Chloroform Assigned molecule 72 to type 2 Chloroform Assigned molecule 73 to type 2 Chloroform Assigned molecule 74 to type 2 Chloroform Assigned molecule 75 to type 2 Chloroform Assigned molecule 76 to type 2 Chloroform Assigned molecule 77 to type 2 Chloroform Assigned molecule 78 to type 2 Chloroform Assigned molecule 79 to type 2 Chloroform Assigned molecule 80 to type 2 Chloroform Assigned molecule 81 to type 2 Chloroform Assigned molecule 82 to type 2 Chloroform Assigned molecule 83 to type 2 Chloroform Assigned molecule 84 to type 2 Chloroform Assigned molecule 85 to type 2 Chloroform Assigned molecule 86 to type 2 Chloroform Assigned molecule 87 to type 2 Chloroform Assigned molecule 88 to type 2 Chloroform Assigned molecule 89 to type 2 Chloroform Assigned molecule 90 to type 2 Chloroform Assigned molecule 91 to type 2 Chloroform Assigned molecule 92 to type 2 Chloroform Assigned molecule 93 to type 2 Chloroform Assigned molecule 94 to type 2 Chloroform Assigned molecule 95 to type 2 Chloroform Assigned molecule 96 to type 2 Chloroform Assigned molecule 97 to type 2 Chloroform Assigned molecule 98 to type 2 Chloroform Assigned molecule 99 to type 2 Chloroform Assigned molecule 100 to type 2 Chloroform Assigned molecule 101 to type 2 Chloroform Assigned molecule 102 to type 2 Chloroform Assigned molecule 103 to type 2 Chloroform $EXTERNAL C 1 Benzene 1 0.000000 -0.000000 2.646479 0.000000 8.695900 3.344815 C 2 Benzene 1 0.000000 2.291918 1.323239 0.000000 8.695900 3.344815 C 3 Benzene 1 0.000000 2.291918 -1.323239 0.000000 8.695900 3.344815 C 4 Benzene 1 0.000000 -0.000000 -2.646479 0.000000 8.695900 3.344815 C 5 Benzene 1 0.000000 -2.291918 -1.323239 0.000000 8.695900 3.344815 C 6 Benzene 1 0.000000 -2.291918 1.323239 0.000000 8.695900 3.344815 H 7 Benzene 1 0.000000 4.045755 2.335818 0.000000 2.792700 1.700753 H 8 Benzene 1 0.000000 4.045755 -2.335818 0.000000 2.792700 1.700753 H 9 Benzene 1 0.000000 -0.000000 -4.671635 0.000000 2.792700 1.700753 H 10 Benzene 1 0.000000 -4.045755 -2.335818 0.000000 2.792700 1.700753 H 11 Benzene 1 0.000000 -4.045755 2.335818 0.000000 2.792700 1.700753 H 12 Benzene 1 0.000000 -0.000000 4.671635 0.000000 2.792700 1.700753 Cl 1 Chloride 2 0.000000 1.593790 4.765533 5.704498 16.197900 3.439301 Na 1 Sodium 3 0.000000 -1.963952 -2.631510 6.144257 126.000000 4.724315 C 1 Chlorofo 4 0.000000 4.815730 -5.293570 -5.296716 8.695900 3.344815 Cl 2 Chlorofo 4 0.000000 3.970574 -6.861677 -2.465719 16.197900 3.439301 H 3 Chlorofo 4 0.000000 5.133279 -6.671121 -6.768724 2.792700 1.700753 Cl 4 Chlorofo 4 0.000000 2.343784 -3.234254 -6.211312 16.197900 3.439301 Cl 5 Chlorofo 4 0.000000 7.612406 -3.527128 -4.800659 16.197900 3.439301 C 1 Chlorofo 5 0.000000 -0.087794 3.115534 13.088244 8.695900 3.344815 Cl 2 Chlorofo 5 0.000000 -2.300805 3.600614 10.627539 16.197900 3.439301 H 3 Chlorofo 5 0.000000 -0.847033 3.840114 14.838623 2.792700 1.700753 Cl 4 Chlorofo 5 0.000000 0.523997 -0.157232 13.408400 16.197900 3.439301 Cl 5 Chlorofo 5 0.000000 2.757736 4.715715 12.360115 16.197900 3.439301 C 1 Chlorofo 6 0.000000 -0.075081 -0.671499 -12.311752 8.695900 3.344815 Cl 2 Chlorofo 6 0.000000 2.910575 0.775145 -11.886465 16.197900 3.439301 H 3 Chlorofo 6 0.000000 -0.966296 0.086510 -13.984010 2.792700 1.700753 Cl 4 Chlorofo 6 0.000000 0.325720 -3.973746 -12.661488 16.197900 3.439301 Cl 5 Chlorofo 6 0.000000 -2.000933 -0.058190 -9.646657 16.197900 3.439301 C 1 Chlorofo 7 0.000000 -7.910535 -7.102330 2.113277 8.695900 3.344815 Cl 2 Chlorofo 7 0.000000 -8.607696 -7.577970 5.349868 16.197900 3.439301 H 3 Chlorofo 7 0.000000 -9.190959 -8.208255 0.971902 2.792700 1.700753 Cl 4 Chlorofo 7 0.000000 -8.261955 -3.862087 1.361538 16.197900 3.439301 Cl 5 Chlorofo 7 0.000000 -4.763483 -8.054448 1.499012 16.197900 3.439301 C 1 Chlorofo 8 0.000000 4.699929 6.699069 -4.284687 8.695900 3.344815 Cl 2 Chlorofo 8 0.000000 7.205637 4.488200 -4.138830 16.197900 3.439301 H 3 Chlorofo 8 0.000000 5.321513 8.366888 -5.283336 2.792700 1.700753 Cl 4 Chlorofo 8 0.000000 2.104067 5.337526 -5.895738 16.197900 3.439301 Cl 5 Chlorofo 8 0.000000 3.771376 7.538109 -1.182819 16.197900 3.439301 C 1 Chlorofo 9 0.000000 -6.942236 6.400082 -1.380180 8.695900 3.344815 Cl 2 Chlorofo 9 0.000000 -5.988437 6.478646 1.824798 16.197900 3.439301 H 3 Chlorofo 9 0.000000 -8.438582 7.755624 -1.678081 2.792700 1.700753 Cl 4 Chlorofo 9 0.000000 -4.339519 7.164443 -3.337067 16.197900 3.439301 Cl 5 Chlorofo 9 0.000000 -8.046405 3.335575 -2.140044 16.197900 3.439301 C 1 Chlorofo 10 0.000000 3.655682 -7.384296 10.685844 8.695900 3.344815 Cl 2 Chlorofo 10 0.000000 1.142985 -7.472587 12.891824 16.197900 3.439301 H 3 Chlorofo 10 0.000000 5.202306 -8.526568 11.370285 2.792700 1.700753 Cl 4 Chlorofo 10 0.000000 2.601051 -8.581642 7.746133 16.197900 3.439301 Cl 5 Chlorofo 10 0.000000 4.688265 -4.226604 10.297853 16.197900 3.439301 C 1 Chlorofo 11 0.000000 -10.918010 3.293702 6.775341 8.695900 3.344815 Cl 2 Chlorofo 11 0.000000 -9.407303 6.230014 7.307904 16.197900 3.439301 H 3 Chlorofo 11 0.000000 -12.830761 3.374585 7.482541 2.792700 1.700753 Cl 4 Chlorofo 11 0.000000 -10.968848 2.644866 3.494455 16.197900 3.439301 Cl 5 Chlorofo 11 0.000000 -9.243094 0.873668 8.364643 16.197900 3.439301 C 1 Chlorofo 12 0.000000 10.490536 3.035651 -11.154567 8.695900 3.344815 Cl 2 Chlorofo 12 0.000000 12.299471 3.918689 -8.483278 16.197900 3.439301 H 3 Chlorofo 12 0.000000 11.697644 2.958829 -12.798428 2.792700 1.700753 Cl 4 Chlorofo 12 0.000000 9.125792 0.026986 -10.631884 16.197900 3.439301 Cl 5 Chlorofo 12 0.000000 8.068028 5.287178 -11.654434 16.197900 3.439301 C 1 Chlorofo 13 0.000000 -0.532728 13.712632 1.074742 8.695900 3.344815 Cl 2 Chlorofo 13 0.000000 2.401488 13.739933 -0.530692 16.197900 3.439301 H 3 Chlorofo 13 0.000000 -0.630825 15.311006 2.339996 2.792700 1.700753 Cl 4 Chlorofo 13 0.000000 -3.022986 13.897726 -1.150599 16.197900 3.439301 Cl 5 Chlorofo 13 0.000000 -0.815915 10.880678 2.831908 16.197900 3.439301 C 1 Chlorofo 14 0.000000 8.616198 -6.541634 4.076784 8.695900 3.344815 Cl 2 Chlorofo 14 0.000000 7.508937 -9.242439 2.443562 16.197900 3.439301 H 3 Chlorofo 14 0.000000 8.988133 -7.028797 6.023480 2.792700 1.700753 Cl 4 Chlorofo 14 0.000000 11.433666 -5.448916 2.643039 16.197900 3.439301 Cl 5 Chlorofo 14 0.000000 6.296428 -4.135139 3.953334 16.197900 3.439301 C 1 Chlorofo 15 0.000000 -11.999634 -2.299480 -5.526211 8.695900 3.344815 Cl 2 Chlorofo 15 0.000000 -13.252686 -3.241258 -2.571435 16.197900 3.439301 H 3 Chlorofo 15 0.000000 -12.670443 -3.561581 -6.983059 2.792700 1.700753 Cl 4 Chlorofo 15 0.000000 -12.988053 0.821324 -6.212794 16.197900 3.439301 Cl 5 Chlorofo 15 0.000000 -8.658781 -2.410064 -5.406793 16.197900 3.439301 C 1 Chlorofo 16 0.000000 11.213349 -4.285839 12.662122 8.695900 3.344815 Cl 2 Chlorofo 16 0.000000 8.977065 -3.260958 14.928494 16.197900 3.439301 H 3 Chlorofo 16 0.000000 13.096111 -4.078251 13.421995 2.792700 1.700753 Cl 4 Chlorofo 16 0.000000 10.657848 -7.500103 11.922047 16.197900 3.439301 Cl 5 Chlorofo 16 0.000000 10.919498 -2.436669 9.890478 16.197900 3.439301 C 1 Chlorofo 17 0.000000 -4.828370 -3.504856 -17.678849 8.695900 3.344815 Cl 2 Chlorofo 17 0.000000 -5.783607 -4.030206 -14.516680 16.197900 3.439301 H 3 Chlorofo 17 0.000000 -6.420722 -3.780691 -18.925293 2.792700 1.700753 Cl 4 Chlorofo 17 0.000000 -3.693890 -0.374273 -17.995377 16.197900 3.439301 Cl 5 Chlorofo 17 0.000000 -2.397926 -5.658027 -18.481709 16.197900 3.439301 C 1 Chlorofo 18 0.000000 -12.004157 8.558929 -7.288547 8.695900 3.344815 Cl 2 Chlorofo 18 0.000000 -12.578148 7.311828 -4.238455 16.197900 3.439301 H 3 Chlorofo 18 0.000000 -13.679088 8.348965 -8.435634 2.792700 1.700753 Cl 4 Chlorofo 18 0.000000 -11.223420 11.801716 -7.038405 16.197900 3.439301 Cl 5 Chlorofo 18 0.000000 -9.465877 6.907350 -8.708831 16.197900 3.439301 C 1 Chlorofo 19 0.000000 4.585059 4.978206 -18.509687 8.695900 3.344815 Cl 2 Chlorofo 19 0.000000 6.623000 2.418938 -17.813464 16.197900 3.439301 H 3 Chlorofo 19 0.000000 4.495069 5.245792 -20.530971 2.792700 1.700753 Cl 4 Chlorofo 19 0.000000 1.523798 4.317212 -17.335142 16.197900 3.439301 Cl 5 Chlorofo 19 0.000000 5.755860 7.759925 -17.067796 16.197900 3.439301 C 1 Chlorofo 20 0.000000 -18.005420 0.175526 3.821028 8.695900 3.344815 Cl 2 Chlorofo 20 0.000000 -17.300848 3.312721 4.742644 16.197900 3.439301 H 3 Chlorofo 20 0.000000 -19.663994 -0.470622 4.819485 2.792700 1.700753 Cl 4 Chlorofo 20 0.000000 -18.580453 0.083548 0.527297 16.197900 3.439301 Cl 5 Chlorofo 20 0.000000 -15.416741 -1.810725 4.556784 16.197900 3.439301 C 1 Chlorofo 21 0.000000 -0.528708 0.600823 -24.511740 8.695900 3.344815 Cl 2 Chlorofo 21 0.000000 -3.507229 -0.921042 -24.523074 16.197900 3.439301 H 3 Chlorofo 21 0.000000 0.174851 0.733279 -26.422956 2.792700 1.700753 Cl 4 Chlorofo 21 0.000000 -0.850837 3.672164 -23.226872 16.197900 3.439301 Cl 5 Chlorofo 21 0.000000 1.618886 -1.165732 -22.653001 16.197900 3.439301 C 1 Chlorofo 22 0.000000 8.319621 -10.923197 -8.030820 8.695900 3.344815 Cl 2 Chlorofo 22 0.000000 5.759363 -12.290704 -6.368655 16.197900 3.439301 H 3 Chlorofo 22 0.000000 9.411433 -12.395083 -8.929032 2.792700 1.700753 Cl 4 Chlorofo 22 0.000000 7.145713 -8.827562 -10.358489 16.197900 3.439301 Cl 5 Chlorofo 22 0.000000 10.264426 -9.239066 -5.893246 16.197900 3.439301 C 1 Chlorofo 23 0.000000 3.576053 17.701375 6.430374 8.695900 3.344815 Cl 2 Chlorofo 23 0.000000 0.465227 16.528063 6.796283 16.197900 3.439301 H 3 Chlorofo 23 0.000000 4.385495 18.067651 8.267745 2.792700 1.700753 Cl 4 Chlorofo 23 0.000000 5.439827 15.436822 4.822290 16.197900 3.439301 Cl 5 Chlorofo 23 0.000000 3.496518 20.538952 4.661302 16.197900 3.439301 C 1 Chlorofo 24 0.000000 -2.318126 2.573406 20.344443 8.695900 3.344815 Cl 2 Chlorofo 24 0.000000 -0.150174 0.026834 20.396843 16.197900 3.439301 H 3 Chlorofo 24 0.000000 -3.028437 2.901038 22.229490 2.792700 1.700753 Cl 4 Chlorofo 24 0.000000 -0.775777 5.328133 19.239712 16.197900 3.439301 Cl 5 Chlorofo 24 0.000000 -4.864303 1.828299 18.307390 16.197900 3.439301 C 1 Chlorofo 25 0.000000 0.839128 10.397314 -24.932261 8.695900 3.344815 Cl 2 Chlorofo 25 0.000000 1.310422 8.250792 -27.453792 16.197900 3.439301 H 3 Chlorofo 25 0.000000 1.118612 12.304987 -25.601561 2.792700 1.700753 Cl 4 Chlorofo 25 0.000000 -2.276323 10.072532 -23.759117 16.197900 3.439301 Cl 5 Chlorofo 25 0.000000 3.025241 9.742153 -22.486968 16.197900 3.439301 C 1 Chlorofo 26 0.000000 14.775468 -0.744904 18.696310 8.695900 3.344815 Cl 2 Chlorofo 26 0.000000 13.538573 1.307167 16.362454 16.197900 3.439301 H 3 Chlorofo 26 0.000000 15.891309 0.329827 20.024896 2.792700 1.700753 Cl 4 Chlorofo 26 0.000000 12.258318 -2.243883 20.310249 16.197900 3.439301 Cl 5 Chlorofo 26 0.000000 16.700774 -3.059360 17.238820 16.197900 3.439301 C 1 Chlorofo 27 0.000000 -25.062027 0.645987 -2.115604 8.695900 3.344815 Cl 2 Chlorofo 27 0.000000 -24.268697 3.576658 -0.712188 16.197900 3.439301 H 3 Chlorofo 27 0.000000 -26.862457 0.810391 -3.062552 2.792700 1.700753 Cl 4 Chlorofo 27 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