Molecule Acetone 1 O 1.10142395 0.70883719 -0.00000000 C 1.09650917 -0.53552240 -0.00000000 C 2.37741291 -1.30762512 -0.00000000 H 2.97184560 -1.02107228 0.88687833 H 2.22246549 -2.39812241 -0.00000000 H 2.97184560 -1.02107228 -0.88687833 C -0.17165446 -1.31316476 -0.00000000 H -1.03103894 -0.62548153 -0.00000000 H -0.21751979 -1.96956510 -0.89014889 H -0.21751979 -1.96956510 0.89014889 End Molecule Water 100 H -1.75573520 -0.18538819 -0.00000000 O -2.52694034 -0.18538819 0.59075946 H -3.29814548 -0.18538819 -0.00000000 End OPT boxr 18.0 Solutename Acetone END

310 RGC generated structures O -0.001174 1.322571 0.000000 C -0.006089 0.078211 0.000000 C 1.274815 -0.693892 0.000000 H 1.869248 -0.407339 0.886878 H 1.119868 -1.784389 0.000000 H 1.869248 -0.407339 -0.886878 C -1.274252 -0.699431 0.000000 H -2.133637 -0.011748 0.000000 H -1.320118 -1.355832 -0.890149 H -1.320118 -1.355832 0.890149 H -1.869315 -3.839915 -0.893919 O -2.662131 -3.437954 -1.285868 H -3.277255 -3.316280 -0.543863 H -0.565042 0.782631 -3.176770 O 0.016757 0.019483 -3.327991 H 0.918956 0.365111 -3.226336 H 1.015273 0.756326 -6.043222 O 0.317078 0.164307 -6.368476 H -0.490163 0.704746 -6.374930 H 0.345676 -3.423963 -1.837772 O 0.672077 -3.959209 -1.095662 H 1.640250 -3.896166 -1.144857 H -2.153794 -1.256454 -7.476815 O -1.852170 -0.816334 -8.288647 H -2.169285 0.098805 -8.213064 H 4.149366 0.324702 1.154603 O 3.766672 1.216249 1.105178 H 3.930288 1.511639 0.194284 H -1.090371 0.856732 2.818371 O -0.216174 0.812477 3.239768 H 0.161700 1.700977 3.132376 H 1.335602 1.836664 5.368279 O 2.185022 1.586006 4.969016 H 2.422005 2.329762 4.390725 H 5.892971 -0.506687 0.060034 O 6.201055 -0.993574 0.842197 H 5.574894 -1.729154 0.945151 H -0.078920 -2.277414 2.709779 O -0.966211 -2.412774 3.081460 H -1.079023 -3.376808 3.122278 H -1.268648 3.385310 3.015917 O -0.782727 3.814759 2.292586 H -0.018093 4.237385 2.717409 H -0.115763 -3.087870 -4.154373 O -0.629165 -3.904955 -4.042373 H -0.030595 -4.619386 -4.316337 H 8.893019 -0.079085 1.026793 O 8.625299 0.810283 1.311583 H 8.462864 0.732042 2.266176 H -1.189750 1.746930 -9.415774 O -1.080884 2.267868 -8.603047 H -1.717800 2.997073 -8.682744 H -4.277112 0.763033 0.319102 O -4.575946 0.051433 -0.270879 H -5.288221 -0.397005 0.214222 H -1.590443 2.455294 5.026773 O -1.792799 3.321569 5.417124 H -2.692494 3.234676 5.773148 H -2.515979 0.298942 5.226734 O -1.972695 -0.492478 5.375905 H -1.466819 -0.303529 6.183458 H 0.219958 -1.015773 7.473365 O 0.183407 -0.202208 8.003016 H 0.545887 0.491097 7.427091 H -2.897303 5.912807 2.674305 O -3.026813 5.480786 3.534734 H -3.657941 4.762133 3.364529 H 2.721053 0.953881 -7.633023 O 3.323135 0.938481 -6.870780 H 3.383049 0.003320 -6.614580 H -3.760880 -4.544018 -4.443071 O -4.002747 -3.702504 -4.022228 H -4.793176 -3.901901 -3.493818 H -1.954286 7.616304 1.425145 O -2.634356 8.196881 1.804867 H -2.328923 8.387875 2.707078 H 0.989865 -1.657001 -9.004704 O 1.792587 -1.242292 -8.647761 H 2.179266 -1.908064 -8.055325 H 1.529206 4.759582 4.182433 O 0.953147 5.369906 4.671734 H 0.968020 6.196119 4.160945 H 4.375139 2.893984 -1.591060 O 4.981958 2.208173 -1.915388 H 5.845387 2.431694 -1.530313 H 1.687122 -3.193512 4.770894 O 0.958418 -3.000734 5.383741 H 1.141184 -3.539147 6.171436 H 7.124947 3.677950 -3.000125 O 7.438263 2.959855 -3.574518 H 7.900669 2.344933 -2.981386 H -7.435648 -0.221771 0.726063 O -7.423219 -1.039748 1.250003 H -7.304982 -1.753603 0.601787 H 6.208757 3.230930 0.672575 O 5.890814 4.080630 0.325188 H 4.984756 4.169429 0.664197 H -4.152807 4.069292 7.310027 O -3.634659 4.890897 7.325602 H -3.839728 5.335256 6.486409 H -1.906228 2.162453 -1.896995 O -1.979005 3.066385 -1.548620 H -2.554772 2.991723 -0.769728 H 1.708257 -4.856073 1.516015 O 1.517996 -5.763232 1.225123 H 2.302311 -6.037173 0.721576 H 2.013004 -1.776874 -4.406012 O 2.580533 -1.619247 -3.633472 H 3.444999 -1.371461 -4.000968 H -0.964398 -5.342417 4.590839 O -0.404691 -5.626514 3.849373 H -0.920367 -6.310146 3.390592 H -1.125585 -4.411231 6.766304 O -1.237128 -5.338555 7.033480 H -2.176304 -5.534568 6.880898 H -4.092065 -0.612836 -3.507189 O -3.125260 -0.518137 -3.515751 H -2.957363 0.321443 -3.974740 H -0.336896 3.206081 -3.959005 O -0.616939 4.129367 -4.072468 H -1.368953 4.092015 -4.686335 H -4.252628 0.674163 7.135725 O -3.485451 0.748089 7.727103 H -3.505030 -0.058063 8.268850 H 2.939140 -1.312686 6.439938 O 3.497798 -2.026097 6.790223 H 3.899611 -2.439781 6.008452 H 1.026755 2.773336 7.597615 O 0.808898 2.741757 8.543816 H -0.155229 2.853531 8.585296 H 5.535482 3.739637 -5.458213 O 4.712343 3.510293 -4.996047 H 4.442895 4.324679 -4.540058 H -0.435362 -6.227621 -2.327845 O -0.126617 -6.763613 -3.076940 H -0.927517 -6.972841 -3.585407 H 1.662215 -4.314561 -6.689363 O 0.731938 -4.048746 -6.777002 H 0.431116 -4.451118 -7.608481 H 0.385124 5.971195 7.449820 O -0.567341 5.904798 7.270498 H -0.953907 6.708530 7.655640 H 8.598805 -2.408951 -0.080834 O 8.512365 -1.935240 -0.924564 H 7.976041 -2.517413 -1.487756 H 2.626493 5.342192 -5.564666 O 3.051270 6.186304 -5.339294 H 3.694764 6.343364 -6.049929 H 5.258314 0.224526 -4.487374 O 5.773255 0.022212 -5.285910 H 5.806421 -0.947843 -5.326517 H 1.914806 3.529072 -0.213315 O 1.200520 4.100494 -0.540465 H 1.038294 3.805985 -1.451893 H 4.491506 0.749747 6.421268 O 4.936750 0.421254 5.622766 H 5.559595 1.123799 5.373268 H 0.292404 -6.938085 -6.283626 O 1.247660 -6.989206 -6.114434 H 1.659283 -7.015960 -6.993982 H 1.550901 6.603775 0.768962 O 1.403506 7.111948 -0.045770 H 2.230757 7.029659 -0.548402 H -1.441861 7.741094 4.703236 O -0.579760 8.089734 4.422190 H -0.069712 8.194547 5.242323 H 1.781221 -6.132955 5.773758 O 1.243788 -6.871937 6.103645 H 1.370520 -7.585477 5.456687 H 5.347834 3.818587 3.188458 O 5.967398 4.549925 3.346693 H 6.851135 4.158010 3.250957 H -6.084602 -5.748878 -3.335427 O -5.805118 -5.863604 -2.412128 H -6.361190 -5.252094 -1.901644 H -3.306782 7.439915 -3.276963 O -2.485513 7.122938 -3.687813 H -2.034390 6.615694 -2.992870 H 6.093254 -3.687668 -0.066239 O 5.689277 -4.170156 0.673871 H 4.731690 -4.052978 0.559638 H -3.145178 -6.360725 3.348473 O -3.149745 -7.184647 2.833803 H -2.894885 -7.878268 3.464429 H -1.558430 5.052518 -6.642887 O -0.718438 5.195702 -7.109434 H -0.919629 5.851758 -7.797087 H -3.016790 -3.028100 7.805694 O -2.252765 -2.433948 7.722001 H -1.839864 -2.427405 8.601333 H -5.220645 6.934975 -4.709507 O -5.288096 6.059861 -4.293119 H -4.859565 5.449691 -4.915862 H 3.854243 -5.804111 -0.982494 O 3.740183 -5.081201 -1.621356 H 3.169056 -5.446328 -2.317237 H -4.314905 -6.095963 0.340356 O -3.676446 -6.546341 -0.236952 H -4.072516 -7.413406 -0.424248 H 7.616898 2.251884 5.171315 O 7.850833 1.520547 4.576189 H 8.059128 0.774257 5.162209 H 2.190242 8.397271 4.343236 O 2.338946 8.107423 3.428015 H 3.056998 7.455374 3.482659 H 5.221822 -4.347931 4.182773 O 6.054406 -4.181172 3.710809 H 6.735016 -4.146142 4.403121 H -9.923901 -0.920012 -0.610779 O -9.225410 -0.541620 -1.169960 H -8.819537 -1.302464 -1.617327 H 6.121492 4.785394 6.437264 O 5.161623 4.782154 6.287619 H 4.929272 3.848118 6.155921 H -5.855548 6.165571 3.664079 O -6.057755 5.235339 3.857818 H -5.839776 5.119449 4.797397 H -3.153604 -9.330621 -1.106575 O -2.421847 -8.962875 -1.629116 H -1.650586 -8.990896 -1.039095 H 6.708346 -2.909725 -6.055346 O 5.835230 -3.158397 -6.401154 H 5.691136 -2.577083 -7.166050 H -3.544301 -3.469528 3.474527 O -3.867396 -2.719585 4.000787 H -4.190396 -2.074490 3.350189 H -3.771688 3.806307 -6.237157 O -4.356292 4.142311 -6.936508 H -5.228755 3.762295 -6.741188 H -0.659875 8.336385 -1.719552 O -0.053066 9.077783 -1.880383 H -0.192330 9.684958 -1.134931 H -2.393250 -5.372413 -6.058660 O -3.025797 -6.095653 -6.202052 H -3.773711 -5.688614 -6.669703 H -6.577883 1.804605 0.891686 O -6.386034 2.468934 0.209326 H -5.589465 2.929269 0.521293 H -5.463362 -0.012770 4.607377 O -5.944287 0.112118 5.442164 H -6.118492 1.066465 5.493429 H -6.811998 7.257497 1.832084 O -6.186369 6.809424 1.239148 H -6.717249 6.149662 0.763088 H 8.238390 -2.104910 2.388390 O 8.051659 -1.620026 3.209227 H 8.660092 -1.993858 3.867871 H -6.317001 -6.442897 1.153728 O -6.671783 -5.562136 0.948438 H -6.165410 -4.949049 1.506527 H 1.375094 -8.583322 1.247218 O 0.638675 -8.627669 0.615177 H -0.153189 -8.772051 1.159107 H -4.862267 -2.251050 -8.270153 O -4.477802 -2.737360 -7.522193 H -4.218954 -3.599601 -7.887284 H -5.954489 -4.366265 5.398379 O -5.645687 -5.073002 4.807686 H -4.846588 -5.426450 5.232269 H -7.330513 6.025751 -2.191885 O -7.474072 5.085478 -2.389450 H -8.027056 5.076349 -3.188124 H -8.203701 2.956538 2.770035 O -8.551756 2.155137 2.345337 H -9.220415 2.472370 1.716041 H 4.908059 -6.458462 -4.262142 O 5.170103 -7.015512 -3.510622 H 4.691347 -7.851429 -3.636277 H -5.025264 2.068045 -3.127403 O -5.707168 1.521913 -2.702549 H -6.036181 0.936570 -3.404602 H -5.480623 0.395686 -5.518174 O -5.649274 1.308938 -5.803273 H -6.531268 1.288198 -6.209981 H 8.791487 4.067843 0.121904 O 8.726792 3.476451 -0.646096 H 9.644255 3.241499 -0.862461 H -4.750671 2.539353 3.127138 O -3.836545 2.310540 3.363301 H -3.753006 1.363598 3.163112 H 6.374849 6.354491 -1.749363 O 5.459604 6.090267 -1.939798 H 4.912837 6.617686 -1.334299 H 4.594243 -4.726612 7.052961 O 3.684396 -5.067099 7.053740 H 3.564751 -5.467168 7.930886 H 6.414952 -2.899923 -3.133527 O 6.013730 -3.782117 -3.200666 H 6.724156 -4.358989 -3.526653 H 4.280654 -6.473770 1.547423 O 4.206999 -6.618651 2.505200 H 4.725580 -7.421260 2.680265 H 4.511805 7.989683 1.294226 O 4.105019 8.425473 0.527175 H 3.666013 9.213677 0.887402 H -7.448355 -2.459152 5.121125 O -7.223927 -2.428553 4.176429 H -8.018713 -2.746590 3.717166 H -8.067519 -0.104810 -5.501978 O -7.703779 -0.762146 -4.886059 H -7.404051 -1.496163 -5.447428 H 1.082248 -2.881708 8.399393 O 0.860676 -3.796991 8.637964 H 1.621510 -4.115976 9.150930 H -4.990302 -1.939609 7.536410 O -5.522421 -2.514520 6.961882 H -6.298717 -2.755259 7.494012 H 2.790984 -8.595654 -1.534213 O 2.020056 -8.722822 -2.111493 H 2.366408 -8.648657 -3.016089

-------------- OPT parameters -------------- BOXR * 0.180000E+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 * Acetone BOXZ 0.000000E+00 IUNIT 1 NSOLVENT 0 Molecular descriptions read ---------------------------------------------------------------------------------------------------- Molecule Number #Atoms Total mass Total volume Density(guess) ---------------------------------------------------------------------------------------------------- Acetone 1 10 58.079800 745.496161 0.873023 Water 100 3 18.015200 190.973345 1.057091 G E N E R A L O P T I O N S: VanDerWaals volume: 19842.8306 Volume Box (au): 24429.0245 Volume Box (A3): 3620.0087 Box dimensions (au): 0.0000 0.0000 0.0000 18.0000 Box dimensions (A): 0.0000 0.0000 0.0000 9.5252 Total Mass (amu): 1859.5998 Density (kg/l): 0.8530 Assigned molecule 1 to type 1 Acetone Assigned molecule 2 to type 2 Water Assigned molecule 3 to type 2 Water Assigned molecule 4 to type 2 Water Assigned molecule 5 to type 2 Water Assigned molecule 6 to type 2 Water Assigned molecule 7 to type 2 Water Assigned molecule 8 to type 2 Water Assigned molecule 9 to type 2 Water Assigned molecule 10 to type 2 Water Assigned molecule 11 to type 2 Water Assigned molecule 12 to type 2 Water Assigned molecule 13 to type 2 Water Assigned molecule 14 to type 2 Water Assigned molecule 15 to type 2 Water Assigned molecule 16 to type 2 Water Assigned molecule 17 to type 2 Water Assigned molecule 18 to type 2 Water Assigned molecule 19 to type 2 Water Assigned molecule 20 to type 2 Water Assigned molecule 21 to type 2 Water Assigned molecule 22 to type 2 Water Assigned molecule 23 to type 2 Water Assigned molecule 24 to type 2 Water Assigned molecule 25 to type 2 Water Assigned molecule 26 to type 2 Water Assigned molecule 27 to type 2 Water Assigned molecule 28 to type 2 Water Assigned molecule 29 to type 2 Water Assigned molecule 30 to type 2 Water Assigned molecule 31 to type 2 Water Assigned molecule 32 to type 2 Water Assigned molecule 33 to type 2 Water Assigned molecule 34 to type 2 Water Assigned molecule 35 to type 2 Water Assigned molecule 36 to type 2 Water Assigned molecule 37 to type 2 Water Assigned molecule 38 to type 2 Water Assigned molecule 39 to type 2 Water Assigned molecule 40 to type 2 Water Assigned molecule 41 to type 2 Water Assigned molecule 42 to type 2 Water Assigned molecule 43 to type 2 Water Assigned molecule 44 to type 2 Water Assigned molecule 45 to type 2 Water Assigned molecule 46 to type 2 Water Assigned molecule 47 to type 2 Water Assigned molecule 48 to type 2 Water Assigned molecule 49 to type 2 Water Assigned molecule 50 to type 2 Water Assigned molecule 51 to type 2 Water Assigned molecule 52 to type 2 Water Assigned molecule 53 to type 2 Water Assigned molecule 54 to type 2 Water Assigned molecule 55 to type 2 Water Assigned molecule 56 to type 2 Water Assigned molecule 57 to type 2 Water Assigned molecule 58 to type 2 Water Assigned molecule 59 to type 2 Water Assigned molecule 60 to type 2 Water Assigned molecule 61 to type 2 Water Assigned molecule 62 to type 2 Water Assigned molecule 63 to type 2 Water Assigned molecule 64 to type 2 Water Assigned molecule 65 to type 2 Water Assigned molecule 66 to type 2 Water Assigned molecule 67 to type 2 Water Assigned molecule 68 to type 2 Water Assigned molecule 69 to type 2 Water Assigned molecule 70 to type 2 Water Assigned molecule 71 to type 2 Water Assigned molecule 72 to type 2 Water Assigned molecule 73 to type 2 Water Assigned molecule 74 to type 2 Water Assigned molecule 75 to type 2 Water Assigned molecule 76 to type 2 Water Assigned molecule 77 to type 2 Water Assigned molecule 78 to type 2 Water Assigned molecule 79 to type 2 Water Assigned molecule 80 to type 2 Water Assigned molecule 81 to type 2 Water Assigned molecule 82 to type 2 Water Assigned molecule 83 to type 2 Water Assigned molecule 84 to type 2 Water Assigned molecule 85 to type 2 Water Assigned molecule 86 to type 2 Water Assigned molecule 87 to type 2 Water Assigned molecule 88 to type 2 Water Assigned molecule 89 to type 2 Water Assigned molecule 90 to type 2 Water Assigned molecule 91 to type 2 Water Assigned molecule 92 to type 2 Water Assigned molecule 93 to type 2 Water Assigned molecule 94 to type 2 Water Assigned molecule 95 to type 2 Water Assigned molecule 96 to type 2 Water Assigned molecule 97 to type 2 Water Assigned molecule 98 to type 2 Water Assigned molecule 99 to type 2 Water Assigned molecule 100 to type 2 Water Assigned molecule 101 to type 2 Water $EXTERNAL O 1 Acetone 1 0.000000 -0.002219 2.499296 0.000000 5.749400 2.834589 C 2 Acetone 1 0.000000 -0.011506 0.147797 0.000000 8.695900 3.344815 C 3 Acetone 1 0.000000 2.409051 -1.311265 0.000000 8.695900 3.344815 H 4 Acetone 1 0.000000 3.532366 -0.769759 1.675957 2.792700 1.700753 H 5 Acetone 1 0.000000 2.116243 -3.372006 0.000000 2.792700 1.700753 H 6 Acetone 1 0.000000 3.532366 -0.769759 -1.675957 2.792700 1.700753 C 7 Acetone 1 0.000000 -2.407988 -1.321734 0.000000 8.695900 3.344815 H 8 Acetone 1 0.000000 -4.031989 -0.022201 0.000000 2.792700 1.700753 H 9 Acetone 1 0.000000 -2.494661 -2.562150 -1.682137 2.792700 1.700753 H 10 Acetone 1 0.000000 -2.494661 -2.562150 1.682137 2.792700 1.700753 H 1 Water 2 0.000000 -3.532492 -7.256387 -1.689263 2.792700 1.700753 O 2 Water 2 0.000000 -5.030698 -6.496792 -2.429938 5.749400 2.834589 H 3 Water 2 0.000000 -6.193114 -6.266860 -1.027751 2.792700 1.700753 H 1 Water 3 0.000000 -1.067775 1.478958 -6.003225 2.792700 1.700753 O 2 Water 3 0.000000 0.031667 0.036817 -6.288991 5.749400 2.834589 H 3 Water 3 0.000000 1.736574 0.689960 -6.096890 2.792700 1.700753 H 1 Water 4 0.000000 1.918589 1.429248 -11.420033 2.792700 1.700753 O 2 Water 4 0.000000 0.599190 0.310494 -12.034674 5.749400 2.834589 H 3 Water 4 0.000000 -0.926274 1.331777 -12.046870 2.792700 1.700753 H 1 Water 5 0.000000 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