----------------------------------------------------------------------------- F-(water)_n, n=1-6 (one structure per cluster size) Coords in angstroms, optimized at them RI-MP2/aug-cc-pVTZ level ----------------------------------------------------------------------------- O 1.197566 -0.108087 0.000000 H 1.415397 0.827014 0.000000 H 0.134830 -0.084378 0.000000 F -1.236389 0.012239 0.000000 O -1.912528 -0.515624 -0.068677 H -1.663267 -1.078950 0.667761 H -1.163633 0.177205 -0.063946 O 1.924726 -0.508653 0.052886 H 1.568302 -1.172070 -0.542861 H 1.180105 0.185467 0.054195 F -0.001789 1.116519 0.001764 O 1.062147 -1.509213 0.422179 H 0.680659 -1.056827 -0.379435 H 1.389754 -0.740186 0.901991 O 0.776131 1.674471 0.421789 H -0.053460 1.573738 0.901976 H 0.574726 1.117861 -0.379704 O -1.837943 -0.165043 0.422700 H -1.335693 -0.833128 0.902655 H -1.255597 -0.061197 -0.379083 F -0.000305 -0.000205 -1.412265 O 0.848424 1.734512 -0.752095 H 1.324819 1.709013 0.086837 H 0.169829 1.038300 -0.579383 O -3.238042 -0.194604 0.023208 H -2.251021 -0.307419 0.023914 H -3.335959 0.753902 -0.087857 O 1.354243 -0.009961 1.772920 H 1.924719 -0.540937 1.203411 H 0.497706 -0.118375 1.296595 O 1.626430 -1.278107 -1.047197 H 1.843392 -0.390076 -1.356076 H 0.717942 -1.117239 -0.697239 F -0.624287 -0.339220 0.014462 O 0.290347 -0.307730 1.859573 H 1.212234 -0.024466 1.807257 H 0.204793 -0.770124 0.985697 O -2.291762 -0.919926 -0.659223 H -1.310986 -1.122551 -0.692290 H -2.609430 -1.488312 0.047505 O 2.726686 -0.229422 0.010905 H 2.379297 0.579737 -0.394120 H 2.000257 -0.843956 -0.214065 O 0.611892 1.296001 -1.364600 H -0.054615 1.673233 -0.768780 H 0.449022 0.336000 -1.242459 O -1.541415 1.556171 0.674778 H -1.961975 0.833659 0.174673 H -0.916337 1.059973 1.236296 F 0.245377 -1.286663 -0.574238 O -2.213594 -1.493273 0.139123 H -1.561746 -1.412383 -0.584917 H -2.519506 -0.573584 0.229073 O 0.157364 -0.760213 1.688456 H -0.657148 -1.200743 1.391650 H 0.113460 0.078460 1.178545 O 2.578470 1.398778 -0.158320 H 1.584577 1.458605 -0.134415 H 2.832943 1.613365 0.743060 O -2.576706 1.396475 0.171109 H -2.846429 1.629032 -0.721284 H -1.583144 1.457541 0.132764 O -0.155184 -0.765727 -1.694245 H 0.659322 -1.204595 -1.395146 H -0.112125 0.075273 -1.188073 O 2.216264 -1.493534 -0.140440 H 2.522071 -0.573948 -0.231010 H 1.562919 -1.411418 0.582159 F -0.000578 1.340573 -0.006412 ----------------------------------------------------------------------------- Cl-(water)_n, n=1-6 (one structure per cluster size) Coords in angstroms, optimized at them RI-MP2/aug-cc-pVTZ level ----------------------------------------------------------------------------- O 1.741354 -0.086572 0.000000 H 1.829090 0.870130 0.000000 H 0.754930 -0.179400 0.000000 Cl -1.351043 0.035294 0.000000 O -1.357035 -1.130599 -0.206321 H -1.494976 -1.283089 0.733214 H -1.031969 -0.193420 -0.202729 O 1.685427 -1.015693 -0.107945 H 0.825081 -1.426234 -0.268265 H 1.399950 -0.087485 0.007967 Cl -0.090568 1.648478 0.144241 O 1.046436 -1.156644 -1.285938 H 0.107950 -1.041110 -1.029808 H 1.325728 -0.228548 -1.303475 O 1.046748 1.691858 -0.358709 H 1.325877 1.242904 0.453820 H 0.108215 1.412450 -0.386822 O 1.046499 -0.535379 1.644528 H 1.325643 -1.014656 0.849515 H 0.108010 -0.371210 1.416507 Cl -1.620401 0.000222 -0.000045 O -1.675578 -1.720750 0.511138 H -2.008693 -0.958120 1.009164 H -0.761458 -1.423308 0.338233 O 4.010581 0.014044 -0.048450 H 3.050672 0.201850 -0.090881 H 4.014479 -0.908683 0.219490 O -1.957674 1.169678 1.178696 H -2.240879 1.168154 0.251061 H -0.996369 1.044840 1.062769 O -1.943711 0.295326 -1.670914 H -2.107059 -0.548796 -1.222291 H -0.998874 0.420350 -1.458895 Cl 0.835327 0.186802 -0.066553 O -1.208271 2.065611 0.014920 H -0.642960 1.732850 0.739723 H -1.839197 1.333348 -0.100313 O 0.675266 0.866158 -1.806592 H 0.040533 1.415456 -1.308682 H 0.434196 -0.031249 -1.510254 O 2.704553 0.228312 0.095014 H 2.249956 -0.629307 0.141444 H 2.199773 0.647890 -0.627622 O -2.684034 -0.427264 -0.154148 H -2.976853 -0.627833 0.739910 H -1.839793 -0.932595 -0.219723 O 0.456588 0.692238 1.874914 H 1.342580 0.794584 1.486750 H 0.195780 -0.158007 1.467156 Cl 0.088702 -1.812292 -0.060091 O -2.083706 -1.764484 0.134585 H -1.464372 -1.608018 -0.607327 H -2.557168 -0.916455 0.185884 O 0.135045 -0.957407 1.747159 H -0.669052 -1.345705 1.350418 H 0.115806 -0.051634 1.385596 O 3.020381 0.999843 -0.074641 H 2.093813 1.318496 -0.148704 H 3.216197 1.148996 0.855448 O -3.025545 0.988959 0.058494 H -3.209055 1.126919 -0.875848 H -2.101817 1.313317 0.142043 O -0.129520 -0.945118 -1.746460 H 0.675207 -1.336736 -1.354298 H -0.111564 -0.043691 -1.373907 O 2.091826 -1.757782 -0.140448 H 2.560874 -0.907196 -0.190454 H 1.472746 -1.606786 0.602810 Cl -0.003355 1.784050 0.009632 ----------------------------------------------------------------------------- Ten different F-(water)10 geometries optimized at the B3LYP/6-31G* level ----------------------------------------------------------------------------- O -2.114652 -0.541966 -2.329115 H -1.403989 -0.707202 -2.991296 H -1.657729 -0.707728 -1.465933 O -0.023802 1.490500 -5.138607 H 0.918207 1.719083 -5.156597 H -0.301450 1.759035 -4.217767 O -0.533075 1.847135 -2.492238 H -1.307197 1.253029 -2.368045 H 0.219733 1.245988 -2.270478 O -1.239013 -3.342611 -3.148371 H -1.891829 -2.721722 -2.775210 H -0.688078 -2.735072 -3.686810 O 0.228897 -3.540848 -0.734751 H -0.183849 -3.599643 -1.627308 H 1.163277 -3.247639 -0.881061 O 1.976375 -0.755858 1.429113 H 1.042048 -0.852609 1.144202 H 2.212271 0.124469 1.057709 O 2.290256 1.601569 -0.115961 H 1.448221 2.063638 0.019103 H 2.085331 1.017177 -0.889788 O 2.661734 -2.196134 -0.899725 H 2.337609 -1.445829 -1.440829 H 2.589730 -1.823291 0.012385 O -0.380549 -0.967760 -0.194912 H 0.290434 -0.608503 -0.828387 H -0.262438 -1.957881 -0.288818 O 0.097265 -1.062671 -4.048955 H 0.696123 -0.752065 -3.323161 H 0.023483 -0.278041 -4.643130 F 1.361228 -0.000417 -1.988457 O -2.115986 -0.491115 -2.340012 H -1.414062 -0.651715 -3.012659 H -1.652374 -0.680490 -1.485353 O -0.041015 1.572537 -5.132697 H 0.902473 1.793534 -5.163487 H -0.300138 1.825546 -4.201980 O -0.508041 1.881650 -2.473292 H -1.287988 1.294857 -2.350772 H 0.239721 1.267594 -2.270273 O -1.279847 -3.285162 -3.220841 H -1.921429 -2.664443 -2.828483 H -0.728626 -2.673555 -3.754345 O 0.208378 -3.545760 -0.825594 H -0.214820 -3.583496 -1.714442 H 1.144503 -3.261212 -0.977446 O 2.011688 -0.818840 1.369275 H 1.073402 -0.902436 1.093518 H 2.251811 0.065007 1.009127 O 2.334658 1.562737 -0.137271 H 1.499021 2.031296 0.014168 H 2.116166 0.994558 -0.919290 O 2.655075 -2.224949 -0.992221 H 2.334268 -1.462896 -1.518664 H 2.596248 -1.865422 -0.073830 O -0.364618 -0.975912 -0.232323 H 0.302352 -0.611957 -0.867375 H -0.257234 -1.965208 -0.346256 O 0.069504 -1.002774 -4.095990 H 0.681392 -0.713580 -3.372278 H -0.003528 -0.204933 -4.672520 F 1.368465 0.003720 -2.027937 O -2.541005 -1.001349 -1.862444 H -2.201421 -0.185522 -2.281909 H -1.986460 -1.061102 -1.050220 O -0.255892 1.371620 -5.361824 H 0.665891 1.640190 -5.227295 H -0.658889 1.498804 -4.470673 O -1.032748 1.331348 -2.720765 H -1.190180 2.061344 -2.104574 H -0.198297 0.873728 -2.385561 O -0.945144 -2.968631 -3.151782 H -1.599869 -2.337314 -2.770591 H -0.355060 -2.396562 -3.697657 O 0.406954 -3.511846 -0.831684 H -0.022860 -3.423195 -1.726565 H 1.327477 -3.195652 -0.950180 O 1.883955 -0.628705 1.516865 H 0.956637 -0.749770 1.206689 H 2.177533 0.186129 1.052726 O 2.930617 1.157471 -0.437883 H 3.512524 0.388300 -0.569304 H 2.186859 0.928284 -1.047235 O 2.800511 -1.846244 -0.846372 H 2.211235 -1.268266 -1.372418 H 2.555893 -1.606162 0.081511 O -0.442325 -1.089968 0.000388 H 0.070434 -0.643608 -0.717120 H -0.220510 -2.053441 -0.168635 O 0.784917 -1.137176 -4.381162 H 0.966005 -0.726295 -3.506181 H 0.286269 -0.446030 -4.863223 F 1.031117 0.056871 -1.944481 O -1.756640 -0.406602 -0.793088 H -1.375813 0.272364 -1.395837 H -0.957148 -0.917198 -0.499225 O 0.293868 1.253383 -5.064860 H 1.250101 1.399885 -4.997561 H -0.019192 1.472272 -4.150104 O -0.187739 1.353864 -2.374828 H 0.235288 1.974148 -1.730675 H 0.490835 0.626299 -2.320982 O -1.536874 -2.630273 -2.706804 H -1.819131 -1.905835 -2.108710 H -0.930947 -2.189822 -3.347560 O 0.511275 -3.894451 -1.271236 H -0.266090 -3.572262 -1.794436 H 1.289183 -3.671200 -1.832750 O -0.101667 0.709551 1.399418 H 0.290503 -0.178286 1.242176 H -0.914848 0.633510 0.861307 O 1.587778 2.004827 -0.431293 H 1.040467 1.633055 0.304656 H 1.946640 1.205901 -0.869450 O 2.661220 -2.812057 -2.833305 H 2.582598 -1.919710 -2.426191 H 2.151642 -2.684190 -3.654533 O 0.615875 -1.538016 0.014609 H 1.111520 -1.107588 -0.731404 H 0.588307 -2.500052 -0.251006 O 0.519649 -1.424664 -4.169370 H 0.939445 -1.061997 -3.351766 H 0.344431 -0.613302 -4.697563 F 1.749755 -0.363291 -2.035441 O -1.661348 -0.466392 -0.827889 H -1.260692 0.090259 -1.532662 H -0.873226 -0.927452 -0.431011 O -0.109801 1.217766 -5.051734 H 0.795263 1.538514 -5.184371 H -0.280769 1.442712 -4.102167 O -0.110781 1.405188 -2.354548 H -0.237529 1.911784 -1.510868 H 0.701206 0.855640 -2.192666 O -1.396041 -2.747568 -2.650705 H -1.697147 -2.051161 -2.029045 H -0.800656 -2.259801 -3.267789 O 0.688547 -3.965720 -1.250853 H -0.106671 -3.671169 -1.764289 H 1.447368 -3.689941 -1.815493 O -0.440074 2.019245 0.262656 H -1.022566 1.232953 0.230304 H 0.450924 1.643801 0.480400 O 2.049423 0.755622 0.559726 H 1.700935 -0.113731 0.845038 H 2.219856 0.562012 -0.389203 O 2.729297 -2.726431 -2.846598 H 2.672269 -1.844853 -2.414671 H 2.173008 -2.577772 -3.633932 O 0.683785 -1.579006 -0.011827 H 1.115566 -1.166398 -0.803689 H 0.689976 -2.549576 -0.245418 O 0.559607 -1.343733 -4.078372 H 0.990135 -0.921137 -3.297020 H 0.251857 -0.574002 -4.609860 F 1.864611 -0.277410 -1.975334 O -2.283207 -0.991666 -1.998514 H -2.030393 -0.321174 -2.668375 H -1.554141 -0.933293 -1.338190 O -1.089548 0.799662 -3.851252 H -1.506804 1.438914 -4.446136 H -0.487826 1.349152 -3.246385 O 0.604826 2.086178 -2.310224 H 0.255700 2.138513 -1.383370 H 1.266825 1.354571 -2.237625 O -0.917971 -3.107249 -3.190553 H -1.556534 -2.457112 -2.805959 H -0.237614 -2.517444 -3.590591 O 0.502456 -3.567264 -0.882588 H -0.067325 -3.561245 -1.697749 H 1.401332 -3.403626 -1.252337 O -0.081123 1.789873 0.348149 H -0.432523 0.882871 0.249289 H 0.856062 1.589440 0.584321 O 2.378630 0.495166 0.661628 H 1.757933 -0.232634 0.851211 H 2.482686 0.375027 -0.311771 O 2.823651 -2.673390 -2.239996 H 2.682349 -1.717658 -2.031269 H 2.435095 -2.742069 -3.127542 O 0.044989 -0.971075 -0.370390 H 0.710824 -0.669649 -1.041598 H 0.145100 -1.969425 -0.395127 O 0.911954 -1.156548 -4.175229 H 1.359454 -0.753171 -3.394379 H 0.185387 -0.520594 -4.346334 F 2.018666 -0.138503 -1.934240 O -1.744177 -0.592217 -0.877708 H -1.347184 -0.019553 -1.571607 H -0.949490 -1.014019 -0.452175 O -0.191435 1.136979 -5.061417 H 0.686685 1.527299 -5.188370 H -0.390082 1.356979 -4.116202 O -0.240940 1.350505 -2.365248 H -0.419068 1.849013 -1.525895 H 0.592140 0.842369 -2.178074 O -1.296680 -2.867621 -2.683308 H -1.650045 -2.186263 -2.072940 H -0.709537 -2.351826 -3.285497 O 0.796978 -3.981750 -1.215834 H 0.005763 -3.728893 -1.756895 H 1.559174 -3.662567 -1.752355 O -0.682556 1.948072 0.239512 H -1.225107 1.134455 0.190503 H 0.217701 1.616960 0.488707 O 1.854688 0.807791 0.619424 H 1.539679 -0.077037 0.896113 H 2.061829 0.621391 -0.323621 O 2.824527 -2.630510 -2.736090 H 2.693110 -1.749907 -2.317638 H 2.301083 -2.523462 -3.551952 O 0.625182 -1.594133 0.013966 H 1.058180 -1.162881 -0.767058 H 0.686662 -2.563673 -0.215140 O 0.624260 -1.372495 -4.062369 H 1.005502 -0.927772 -3.268140 H 0.286384 -0.621037 -4.601659 F 1.798477 -0.236133 -1.916562 O -2.024737 -0.240075 -2.076132 H -1.558714 0.630454 -2.127589 H -1.539394 -0.674896 -1.340811 O -0.526914 1.659975 -5.088974 H -0.449585 0.695897 -4.960110 H -0.471805 2.001039 -4.179319 O -0.129320 1.808237 -2.156022 H -0.035375 1.995932 -1.192650 H 0.578163 1.138669 -2.313619 O -0.699272 -3.712882 -3.202033 H -1.598393 -3.556617 -2.874951 H -0.466274 -2.839745 -3.619555 O 0.750511 -3.673380 -0.807597 H 0.275417 -3.802023 -1.664816 H 1.652996 -3.380296 -1.081403 O 0.291308 1.577644 0.607620 H -0.097759 0.682695 0.539447 H 1.247216 1.365160 0.583753 O 2.668092 -0.003362 0.131816 H 1.939131 -0.590503 0.413609 H 2.435068 0.099458 -0.823218 O 3.103958 -2.375531 -1.639521 H 2.584847 -1.675088 -2.102545 H 3.402547 -1.885849 -0.852607 O 0.024610 -1.133368 -0.322347 H 0.535622 -0.833808 -1.121249 H 0.164370 -2.125318 -0.345512 O -0.307359 -1.131878 -4.024956 H 0.491477 -0.853954 -3.513189 H -1.046070 -0.836444 -3.427698 F 1.563128 -0.282883 -2.291617 O -1.666338 -0.784701 -2.084047 H -1.398794 0.172091 -2.135717 H -1.053036 -1.126854 -1.391682 O -0.398178 1.490085 -4.908699 H -0.021416 0.593972 -4.829375 H -0.438649 1.792284 -3.984854 O -0.259609 1.515170 -1.941653 H -0.276311 1.576336 -0.953222 H 0.584747 1.020679 -2.090783 O -2.624221 -3.268235 -2.626535 H -2.464513 -2.294956 -2.626894 H -2.923020 -3.434960 -1.719780 O 0.200707 -3.620610 -2.459846 H -0.776877 -3.673594 -2.560690 H 0.453802 -2.969017 -3.154014 O 0.104993 1.010111 0.763981 H 0.013859 0.048959 0.630864 H 1.087371 1.142849 0.713577 O 2.792664 1.177300 0.164777 H 3.180097 0.305481 0.394687 H 2.532608 0.989764 -0.765320 O 3.408472 -1.545412 -0.253131 H 3.152165 -1.136092 -1.107131 H 2.540715 -1.882320 0.039909 O 0.487019 -1.680959 -0.533816 H 1.005375 -1.048148 -1.108967 H 0.433237 -2.505506 -1.091550 O 0.483539 -1.234237 -3.968813 H 1.148421 -0.815330 -3.362294 H -0.360252 -1.078734 -3.489601 F 1.893958 -0.078635 -2.046467 O -2.309131 -0.831971 -2.532665 H -1.804120 -0.122558 -3.029146 H -1.939049 -0.769498 -1.620033 O -0.649104 0.877420 -3.786330 H 0.059041 0.197363 -3.876613 H -0.299633 1.485000 -3.084856 O 0.501628 2.400227 -1.777266 H 0.109741 2.229912 -0.893539 H 1.372245 1.952028 -1.673229 O -1.050356 -3.002662 -3.284249 H -1.578094 -2.171270 -3.018989 H -1.657638 -3.514063 -3.838281 O -0.205548 -3.599943 -0.607924 H -0.579802 -3.585798 -1.515113 H 0.599924 -3.048994 -0.723817 O 0.198058 1.465154 0.896553 H -0.250897 0.604119 0.747087 H 1.137551 1.278552 0.724068 O 2.624891 0.818959 -0.897280 H 3.375520 0.550932 -1.462747 H 2.121914 -0.035552 -0.886881 O 3.849973 -1.263130 -2.496081 H 3.200554 -1.606012 -1.846598 H 3.283319 -1.220582 -3.289010 O -0.853765 -0.936161 -0.148685 H 0.029081 -0.998102 -0.600046 H -0.970053 -1.891980 0.054371 O 1.148051 -1.283884 -3.691019 H 1.228706 -1.319268 -2.700785 H 0.503952 -2.003977 -3.857504 F 1.505134 -1.530523 -1.107700 ----------------------------------------------------------------------------- TIP4P-optimized geometries for ten isomers of (H2O)20 (These were inadvertently omitted from the Supporting Information on the JPC website, but have been included here.) ----------------------------------------------------------------------------- isomer1 O 0.381332 -0.452904 -0.383074 H -0.442954 -0.837023 -0.681798 H 1.058557 -1.012080 -0.763761 O -0.213563 1.962040 -1.480915 H 0.132760 1.174110 -1.062036 H 0.240751 2.005981 -2.322284 O 0.897605 1.681433 -3.982215 H 1.454794 2.252379 -4.511170 H 1.363248 0.845426 -3.959808 O 1.895693 -2.321916 -1.662489 H 1.115740 -2.733178 -2.035006 H 2.171286 -2.917322 -0.965515 O -2.620026 -1.889645 1.384590 H -2.499671 -2.834326 1.481157 H -1.823940 -1.507314 1.753780 O -1.762163 -4.511057 1.586163 H -1.293836 -4.770931 0.792835 H -2.166416 -5.319247 1.901822 O -0.223879 -5.151849 -0.538580 H 0.665929 -4.922888 -0.270154 H -0.354466 -4.682008 -1.362248 O -2.622952 0.912874 -2.181538 H -1.798614 1.346356 -1.960645 H -3.274875 1.339202 -1.625235 O -1.939692 -1.544895 -1.227256 H -2.344205 -0.744648 -1.562227 H -2.338549 -1.673329 -0.366645 O -1.442561 0.342603 -4.651701 H -0.690375 0.918256 -4.513599 H -2.027885 0.532475 -3.918505 O -1.515748 1.634128 2.849702 H -1.491521 2.199994 2.078053 H -1.381871 2.228825 3.587703 O -1.656622 3.108369 0.599132 H -2.533916 2.929719 0.260498 H -1.069656 2.875139 -0.120109 O 2.178725 -4.126691 0.415424 H 2.917618 -4.617650 0.774908 H 1.698151 -3.819272 1.184043 O 1.987745 -0.787476 -3.994714 H 1.320429 -1.299174 -4.451975 H 2.171585 -1.288420 -3.200050 O -0.249781 -2.047082 -5.055476 H -0.752419 -1.240401 -4.942105 H -0.440592 -2.324828 -5.951401 O -3.884357 0.528610 1.907548 H -3.140620 0.905182 2.377953 H -3.643900 -0.388051 1.772846 O -4.132959 2.146123 -0.234716 H -4.992252 2.566497 -0.201044 H -4.130864 1.544327 0.509643 O -0.442302 -3.337103 -2.630476 H -1.073352 -2.766683 -2.191580 H -0.429359 -3.028422 -3.536446 O 0.613167 -3.371968 2.480275 H -0.224819 -3.804537 2.316273 H 0.392459 -2.444095 2.561350 O -0.296506 -0.760564 2.233712 H 0.068925 -0.580348 1.367563 H -0.608598 0.089428 2.544109 isomer2 O -4.029017 3.794182 -3.588565 H -3.479740 3.320797 -2.963717 H -3.420538 4.094099 -4.263869 O -3.202656 7.311138 -4.345676 H -3.976396 7.011372 -3.868497 H -2.668543 7.751343 -3.684483 O -1.827962 8.185533 -2.115300 H -2.500749 7.772252 -1.574200 H -1.700193 9.048670 -1.721724 O 1.349814 7.146778 0.474317 H 0.998785 8.024993 0.621793 H 2.109673 7.091615 1.053803 O 3.141825 7.109289 2.580184 H 4.004477 6.737640 2.764418 H 2.549281 6.645153 3.171540 O 1.985593 9.525561 3.333230 H 2.539292 8.791637 3.066760 H 1.466859 9.729721 2.555113 O -1.690807 10.465873 -0.561150 H -2.000343 11.354760 -0.735223 H -2.364538 10.082847 0.000642 O -3.418767 9.138976 1.018583 H -3.676104 8.349646 0.542172 H -2.932867 8.814083 1.776593 O -3.681721 6.903390 -0.602151 H -3.166313 6.124514 -0.392531 H -4.296403 6.610504 -1.274919 O -5.153970 6.099459 -2.778937 H -4.820140 5.238194 -3.029962 H -6.098979 6.040856 -2.919493 O -0.013637 6.178788 -1.726072 H -0.536351 6.948286 -1.951628 H 0.618216 6.498285 -1.081931 O -0.358655 4.001776 -3.408930 H -0.072849 4.768262 -2.911892 H -0.878166 4.361897 -4.127716 O -2.163890 4.996527 -5.251377 H -2.475439 5.861768 -4.985807 H -2.086420 5.051277 -6.203865 O -2.146068 2.699969 -1.883323 H -1.907682 1.777068 -1.795808 H -1.455619 3.075404 -2.429731 O -1.878155 4.883815 -0.223349 H -2.051692 4.047568 -0.655564 H -1.200458 5.295139 -0.759792 O -1.556151 8.160102 2.836251 H -1.132034 8.283823 3.685398 H -1.314054 7.271865 2.574224 O 0.180194 9.490360 1.217473 H -0.337818 9.951796 0.557948 H -0.469142 9.088239 1.794444 O 0.171941 8.410878 4.982550 H 0.836233 8.880582 4.478242 H 0.170975 8.841192 5.837572 O 1.251268 5.990690 4.136912 H 0.592408 5.706190 3.503511 H 0.847439 6.733230 4.586122 O -0.487426 5.802478 1.973075 H 0.185263 6.206878 1.425187 H -1.038682 5.318413 1.358234 isomer3 O 9.965301 1.518588 15.554349 H 10.166481 0.799616 16.153379 H 9.383053 1.130823 14.901006 O 16.951778 2.161982 19.102853 H 17.112430 3.058568 18.808645 H 17.618691 2.005668 19.771453 O 16.815720 3.117985 22.861598 H 16.027244 2.973502 22.338469 H 16.937588 4.067372 22.854823 O 15.420896 5.530971 20.327562 H 15.962273 5.798724 21.070160 H 15.124039 4.649222 20.552565 O 12.642434 2.127580 19.554383 H 11.756989 1.827206 19.759311 H 12.936606 1.546576 18.852863 O 10.685837 -0.296104 17.411847 H 10.403498 0.094380 18.238914 H 11.639351 -0.212601 17.420180 O 15.966717 5.437904 16.243187 H 16.132541 5.976937 15.469767 H 15.713411 4.584585 15.891171 O 17.325504 5.799222 22.321475 H 17.678645 6.512779 22.852851 H 18.051659 5.540478 21.754038 O 9.377206 3.139381 17.740700 H 9.446539 2.678410 16.904679 H 10.148424 3.705734 17.767153 O 11.948089 4.166537 17.859409 H 12.556702 4.902562 17.923380 H 12.233008 3.559472 18.542436 O 17.317880 4.791749 18.542924 H 16.998862 5.050942 17.678471 H 16.660410 5.127799 19.152052 O 19.174436 4.836402 20.611914 H 18.728753 4.906255 19.767687 H 19.192860 3.897366 20.796591 O 18.717490 2.159500 21.224672 H 18.074020 2.434009 21.877990 H 19.294709 1.557570 21.694492 O 13.916111 6.025959 18.030915 H 14.372943 6.019477 18.872043 H 14.607629 5.899529 17.381260 O 10.007642 1.294921 19.591597 H 9.313847 1.221734 20.246979 H 9.699380 1.973063 18.990489 O 16.017212 0.834974 16.913722 H 16.387346 1.249778 17.692934 H 16.681725 0.202826 16.639782 O 15.228970 3.003628 15.352635 H 14.279767 2.888445 15.308141 H 15.543219 2.228507 15.818109 O 14.946607 2.893496 20.825692 H 15.576932 2.535925 20.200341 H 14.095228 2.595869 20.505061 O 12.503246 2.620761 15.700936 H 11.642586 2.293361 15.439580 H 12.317097 3.271218 16.378053 O 13.305500 0.644831 17.372497 H 13.038153 1.299620 16.727510 H 14.249050 0.550583 17.241871 isomer4 O 3.509582 -1.662908 3.191029 H 4.277336 -1.111568 3.039996 H 3.446377 -2.206649 2.405801 O 1.531750 -4.768826 2.175537 H 2.305708 -4.452452 1.709566 H 1.531417 -4.281061 2.999137 O 5.459215 0.074235 2.230577 H 4.796628 0.749041 2.082764 H 6.136822 0.512008 2.745783 O -0.491805 -3.854340 0.602646 H 0.208761 -4.211922 1.148150 H -1.236776 -4.435064 0.757602 O 5.377885 -1.453941 -0.057808 H 5.487608 -0.893481 0.710358 H 6.267824 -1.595756 -0.380499 O 3.362609 -3.097448 0.888407 H 4.150514 -2.713330 0.503841 H 2.644669 -2.757593 0.354278 O 3.309163 -0.405284 -1.597042 H 4.077658 -0.753880 -1.145237 H 2.633916 -1.071967 -1.471314 O 3.446233 1.824965 1.891984 H 2.735023 1.498595 2.443252 H 3.046525 1.944753 1.030522 O -2.301934 -2.985157 5.518351 H -2.751232 -3.118308 4.683704 H -3.007321 -2.902013 6.160028 O -2.508396 -5.445514 1.629468 H -1.857328 -5.842002 2.208381 H -3.031391 -6.183212 1.315605 O 1.309792 -2.064418 -0.555776 H 0.636506 -2.733631 -0.433005 H 0.954361 -1.285156 -0.128398 O 0.393003 0.161234 0.716299 H 0.782041 0.215197 1.589208 H 0.838275 0.842572 0.212569 O 1.549323 0.225850 3.174787 H 2.230670 -0.444946 3.219874 H 0.841989 -0.113286 3.723328 O -0.524695 -6.397324 3.169001 H 0.295399 -6.083325 2.788102 H -0.529822 -6.038878 4.056539 O 1.528872 -3.225579 4.422613 H 2.338203 -2.740148 4.262698 H 0.838862 -2.563821 4.375760 O -3.370530 -3.231124 3.053764 H -3.185084 -4.043066 2.581969 H -2.944663 -2.549135 2.534378 O 2.186043 1.822596 -0.579112 H 2.627432 1.086144 -1.002251 H 2.124825 2.490317 -1.262219 O -0.377737 -4.983717 5.504104 H -1.082710 -4.343678 5.602067 H 0.401979 -4.456948 5.328635 O -0.463341 -1.379911 4.227218 H -1.094940 -1.784997 4.821542 H -0.869848 -1.446669 3.363199 O -1.520933 -1.602506 1.729751 H -1.168142 -2.384175 1.304586 H -1.101649 -0.872025 1.274965 isomer5 O -1.955489 -5.741183 7.482835 H -2.207236 -5.845466 6.565240 H -2.472476 -6.397732 7.949634 O 4.233926 -4.155742 3.330617 H 4.534734 -4.195527 4.238452 H 3.713981 -4.951056 3.215008 O 4.865535 -4.090071 6.025055 H 4.627764 -3.162999 6.040432 H 5.740545 -4.119856 6.411970 O 3.280477 -6.364453 6.074034 H 3.818758 -5.581332 6.188963 H 2.457517 -6.157090 6.516719 O 0.749383 -5.532179 6.861594 H -0.113153 -5.722616 7.230374 H 0.812943 -4.577278 6.880454 O 4.293776 -1.460185 5.753932 H 4.230893 -1.356168 4.804480 H 3.516456 -1.018413 6.095758 O 3.857795 -1.497203 3.009629 H 3.945841 -2.450180 3.027400 H 4.458671 -1.213485 2.320655 O -2.600864 -0.242941 7.091111 H -2.982621 -0.263185 6.213567 H -2.513636 -1.164116 7.336186 O 2.780783 -6.519444 3.437686 H 2.995479 -6.552659 4.369907 H 3.102133 -7.350374 3.087653 O 1.771496 -0.404046 6.235808 H 1.126258 0.229116 6.550461 H 1.621717 -0.450224 5.291527 O -0.371532 1.249384 6.783737 H -1.147412 0.725847 6.984117 H -0.469027 2.037303 7.318444 O 0.239032 -5.778864 4.186993 H 0.436757 -5.773901 5.123536 H 1.042128 -6.096003 3.773842 O -2.711362 -3.032821 4.659165 H -3.030483 -2.156605 4.443200 H -2.568693 -3.009808 5.605393 O 0.564782 -2.827309 6.510646 H 1.048040 -2.004486 6.585844 H 0.377215 -2.910886 5.575731 O 1.269810 -0.743565 3.575829 H 2.147397 -0.944928 3.250982 H 0.803848 -1.579012 3.542036 O -2.475916 -5.820216 4.842130 H -1.621018 -5.944985 4.430045 H -2.732027 -4.930567 4.598895 O -3.282480 -0.349042 4.394980 H -2.459956 0.096654 4.192389 H -3.949185 0.152783 3.926036 O -0.102550 -3.090640 3.900062 H 0.073706 -4.028524 3.825638 H -1.049428 -3.033827 4.028234 O -2.032557 -2.965781 7.296411 H -2.122661 -3.884155 7.550780 H -1.094272 -2.848986 7.147373 O -0.915213 0.906780 4.079555 H -0.675158 1.163089 4.970012 H -0.147857 0.439605 3.749184 isomer6 O 10.249888 2.728160 19.748004 H 10.641234 3.294000 20.413516 H 9.322977 2.686573 19.983250 O 16.653348 4.306460 13.816559 H 15.940413 4.931027 13.682872 H 17.234714 4.442124 13.068333 O 19.364490 7.043490 13.663556 H 19.149674 6.412246 12.976812 H 19.135737 6.597860 14.479227 O 16.191205 7.772091 15.419042 H 16.585828 8.394835 14.808554 H 16.880710 7.129318 15.585347 O 15.018366 3.440413 19.833389 H 14.738958 3.093684 20.680704 H 14.623276 2.851111 19.190847 O 12.328499 0.917705 20.121305 H 11.507218 1.386507 19.973130 H 12.818599 1.028796 19.306631 O 14.580562 6.642167 17.396367 H 14.056483 6.141299 16.771302 H 15.051803 7.278660 16.858741 O 17.560238 9.020675 13.361915 H 18.280535 8.398508 13.463476 H 17.989894 9.863626 13.216789 O 11.630837 4.256439 21.483779 H 12.310549 3.677629 21.829037 H 12.106643 4.895921 20.953776 O 13.230397 5.475753 19.541522 H 13.918925 4.832495 19.709986 H 13.641644 6.123039 18.968697 O 14.749688 6.250549 13.677904 H 14.024127 5.874852 14.176548 H 15.168904 6.859438 14.285970 O 16.332211 7.251370 11.601451 H 16.688595 7.992623 12.091112 H 15.595058 6.946427 12.130458 O 18.222338 5.340916 11.783542 H 18.519254 5.062560 10.917175 H 17.555936 6.004962 11.606953 O 16.478797 4.731103 17.837901 H 16.243635 4.292083 18.655331 H 15.862380 5.460360 17.771210 O 13.623573 2.379254 21.976630 H 13.823910 1.856245 22.752877 H 13.178333 1.771534 21.386147 O 15.304338 3.136536 15.959493 H 15.804075 3.618489 16.618444 H 15.801105 3.252250 15.149514 O 13.292341 4.959199 15.676332 H 13.933099 4.248857 15.709136 H 12.559495 4.646012 16.206506 O 17.981962 5.740269 15.714875 H 17.740985 5.364902 16.561788 H 17.588636 5.151498 15.070766 O 11.793119 3.950041 17.801101 H 12.211638 4.557549 18.411026 H 11.096538 3.538362 18.312500 O 13.693991 2.002434 17.935791 H 12.979572 2.625574 17.803370 H 14.249281 2.106213 17.163058 isomer7 O -7.830012 -0.654877 2.277550 H -7.638512 0.278645 2.367530 H -8.745113 -0.739046 2.545392 O -2.384742 0.980422 -1.990377 H -2.706724 0.079523 -1.959710 H -3.144329 1.497776 -2.257969 O -3.257959 -1.587251 -1.712150 H -2.373705 -1.953567 -1.700276 H -3.544289 -1.621744 -0.799430 O -5.621587 -0.558972 -2.793007 H -4.819690 -1.063000 -2.654621 H -6.153000 -0.735535 -2.016696 O -6.493228 -0.791471 -0.135771 H -7.113753 -0.835148 0.591742 H -5.708405 -1.230999 0.191493 O -0.670996 -2.236382 -1.169238 H -0.261462 -1.371269 -1.159561 H -0.801592 -2.450425 -0.245461 O 0.068358 0.452321 -0.983526 H -0.755015 0.741837 -1.376552 H 0.746224 0.902834 -1.487280 O -3.491879 -2.032164 5.300886 H -3.328273 -1.136481 5.596212 H -4.250882 -1.959204 4.722247 O -4.870667 2.029758 -2.669717 H -5.175781 1.134883 -2.819170 H -5.144391 2.510271 -3.451008 O -1.456058 -2.248360 1.515271 H -1.308746 -2.595325 2.395127 H -1.167198 -1.337149 1.565154 O -1.151374 -2.790665 4.198043 H -1.999849 -2.612663 4.603797 H -0.789223 -3.515752 4.707284 O -5.654987 1.815361 -0.030586 H -6.017034 0.934963 -0.130849 H -5.422297 2.081884 -0.919998 O -4.719717 1.142943 3.865268 H -4.084944 1.129261 4.581584 H -4.999980 0.232100 3.775539 O -3.998191 -1.474907 0.959941 H -3.181554 -1.923390 1.179485 H -3.806320 -0.546979 1.095471 O -0.821584 0.391962 1.617477 H -0.395784 0.517037 0.769372 H -1.679754 0.804195 1.518277 O -6.995461 1.898976 2.430769 H -6.603527 2.119904 1.585896 H -6.256590 1.873508 3.038762 O -2.787098 0.621529 5.756408 H -1.975163 0.462436 5.275073 H -2.506402 1.047444 6.566370 O -3.468201 1.119721 1.460405 H -4.105055 1.524839 0.871737 H -3.834353 1.248495 2.335380 O -5.396688 -1.444418 3.348406 H -6.308210 -1.331147 3.079092 H -4.923538 -1.605715 2.532107 O -0.594272 -0.066470 4.350288 H -0.622528 -1.022774 4.319977 H -0.528543 0.200858 3.433529 isomer8 O 2.796722 5.995731 4.041732 H 3.281891 5.291844 4.472298 H 2.134114 5.545105 3.518167 O -3.378755 2.132267 5.679972 H -2.788067 1.881107 6.390070 H -3.417688 1.360036 5.115724 O -0.825266 5.412484 5.299932 H -0.256313 6.126783 5.586816 H -0.612901 4.686263 5.886223 O 3.772628 3.883753 5.572711 H 3.302413 4.245896 6.323699 H 4.669156 3.763940 5.885944 O 1.283571 7.078097 5.992205 H 1.852322 6.799382 5.274520 H 1.426224 8.022272 6.058660 O -1.484209 1.220695 7.476436 H -1.331435 0.482135 6.887010 H -1.715699 0.816480 8.312651 O 0.156646 3.286734 6.720410 H -0.401019 2.591146 7.068834 H 0.650200 2.868043 6.015191 O 0.618377 4.498474 3.189829 H 0.086518 4.882921 3.886650 H -0.018696 4.153175 2.564418 O -3.457761 3.307919 -0.016753 H -3.523488 2.353027 -0.007140 H -3.602572 3.549244 -0.931643 O -3.314453 0.000886 3.971052 H -4.153720 0.120737 3.526643 H -2.658540 0.200423 3.303073 O -1.198456 -0.726927 5.640954 H -2.002064 -0.687709 5.122390 H -0.497704 -0.560010 5.010622 O 0.693024 -0.000997 3.738073 H 1.078451 0.820950 4.041524 H 1.444325 -0.549139 3.511534 O 1.644551 2.414719 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