----------------------------------------------------------------------------- F-(water)_n, n=1-6 (one structure per cluster size) Coords in angstroms, optimized at the 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 the 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 ----------------------------------------------------------------------------- SO_4^{2-}(water)_n, n=1-6 (one structure per cluster size) Coords in angstroms, optimized at the RI-MP2/aug-cc-pVDZ level ----------------------------------------------------------------------------- O 2.11994235 0.91047939 -2.32847824 H 2.17684247 0.87399163 -1.34193013 H 1.18321653 0.58575378 -2.32587669 S -0.07824549 0.03631754 0.06669659 O 1.38796018 0.50054158 0.30877744 O -0.27452228 -1.37443403 0.64385512 O -1.04872757 1.02586649 0.73078065 O -0.33194619 0.01023361 -1.47034476 O 2.24814137 0.92383029 -2.41044605 H 2.28369197 0.90343146 -1.42544368 H 1.31342311 0.60791635 -2.43875538 O -2.29401508 -0.72324941 2.30913148 H -1.61163418 -1.24100466 1.81959100 H -2.06070582 0.11972616 1.85264852 S -0.01421930 0.08649198 -0.04596767 O 1.43100422 0.55682438 0.22980111 O -0.22449090 -1.32361378 0.54943434 O -1.01353672 1.06659645 0.60816580 O -0.25111869 0.04581079 -1.57240947 O 0.75765724 1.81694779 -2.97980411 H 1.43428245 2.13125217 -2.35191611 H 0.37593155 1.04386571 -2.46619958 O -0.80307251 3.35329405 -0.93009619 H -0.87566180 2.53377925 -0.35539076 H -0.50829134 2.95604048 -1.77042106 O 2.11983760 2.82919618 -0.50647488 H 1.22958274 3.22508111 -0.46680588 H 1.91890043 1.89500032 -0.19977887 S -0.00810095 -0.03124027 0.01724704 O 1.49413616 0.30677936 0.19217425 O -0.34464104 -1.32901360 0.73373047 O -0.84763092 1.13632588 0.59478649 O -0.31302148 -0.15712190 -1.49693600 O 2.06771145 1.16530981 -2.46517972 H 1.52730813 0.34926430 -2.41539776 H 1.80801462 1.48628932 -1.57213885 O -3.09090400 -1.74209619 -0.44049973 H -2.46105512 -2.28280425 -0.95266693 H -2.53495255 -0.93268030 -0.25871087 O -0.66461541 -3.26800376 -1.25578436 H -0.26142663 -2.35663169 -1.30812293 H -0.70547071 -3.39669173 -0.29014543 O -1.31529588 -2.91645787 1.64850341 H -2.09125337 -2.55689790 1.17945259 H -0.66965958 -2.16171492 1.54616641 S 0.02878038 0.02621795 0.02851796 O -1.47096253 0.35584345 0.13795625 O 0.85697488 1.31087627 0.05522497 O 0.43758943 -0.89649339 1.19101433 O 0.28102026 -0.71961103 -1.31390929 O 1.21295054 2.75742771 -1.69751549 H 1.65039962 1.93504450 -1.39677333 H 0.33795749 2.54045043 -1.31308505 O 3.07148062 -1.80751840 0.47138476 H 2.53323713 -2.09611430 1.23210214 H 2.54030836 -1.03240156 0.14818273 O -1.84448978 1.84274277 2.27336639 H -1.28105611 1.05073430 2.38774819 H -1.67600342 1.93579082 1.31223678 O 0.80932635 -2.78153850 2.12968189 H 0.66864008 -3.20970220 1.26448002 H 0.43662730 -1.87684901 1.95602867 O 0.91055500 -3.41175161 -0.77284010 H 1.77437161 -2.99561777 -0.59248648 H 0.32869616 -2.60888180 -0.84669334 S -0.02613642 0.02389422 -0.01561980 O -0.63397118 -1.15356301 -0.78282441 O -0.80528851 1.31389870 -0.31486555 O -0.07969488 -0.26501062 1.50279208 O 1.45052277 0.20969166 -0.43618864 O -0.84027627 -3.06463420 -1.63581131 H -0.98257300 -2.35721776 -0.95698043 H 0.12858139 -3.04000752 -1.74182735 O -0.31554017 -0.76636586 -3.45844743 H -0.23569021 -0.13145079 -2.70119372 H -0.76205455 -1.51882078 -3.02800749 O -3.51664713 0.47217519 -0.20538629 H -3.16710795 1.21999463 -0.72449144 H -2.70773692 -0.09369520 -0.11465496 O 1.94855204 -2.18420398 -2.25054850 H 1.39104921 -1.66908948 -2.86476392 H 1.81086121 -1.67597193 -1.41015293 O -2.33467677 2.14647044 1.89215781 H -2.92750463 1.54492590 1.40219356 H -1.46171750 1.69816435 1.74904336 O -1.90970746 2.85790439 -0.98212921 H -1.97011367 2.89963013 -0.01001498 H -1.18323379 2.19586177 -1.10676575 S 0.07001755 0.00848935 0.06412801 O -1.15991348 -0.93713284 0.10709757 O 0.04523338 0.93995137 1.27171985 O 1.34845621 -0.82324260 0.05039123 O -0.02133933 0.84974407 -1.23702986 ----------------------------------------------------------------------------- Li+(water)_n, n=1-6 (one structure per cluster size) Coords in angstroms, optimized at the RI-TPSS/def2-TZVPP level ----------------------------------------------------------------------------- O 3.850174 1.640238 -4.067428 H 4.788238 1.456376 -4.238329 H 3.447851 1.760461 -4.943028 Li 3.013227 1.733146 -2.435967 O 0.123360 -5.302151 -0.901807 H 0.926959 -5.808907 -1.097288 H -0.330403 -5.198002 -1.752775 O -0.979108 -4.010604 2.399776 H -0.765305 -3.151158 2.795438 H -1.529376 -4.467198 3.055228 Li -0.427453 -4.656523 0.749154 O 0.752398 1.231975 -4.666612 H 1.620789 0.990020 -5.021351 H 0.158113 1.260539 -5.431155 O 1.134916 0.596136 -1.481769 H 1.362323 -0.345492 -1.493299 H 1.410191 0.919514 -0.611081 O -0.965024 2.924600 -2.460397 H -1.074145 3.782098 -2.897759 H -1.635328 2.902094 -1.761337 Li 0.311493 1.587988 -2.865082 O 1.273446 -3.404974 -3.865612 H 1.367496 -4.067509 -4.564760 H 2.130638 -3.375321 -3.416859 O 0.340459 -0.696413 -2.448065 H 0.498051 -0.664162 -1.493700 H 0.430897 0.215825 -2.758791 O -0.910793 -1.580989 -5.225172 H -0.417323 -1.281687 -6.002079 H -1.840868 -1.587414 -5.493439 O -1.614448 -3.157086 -2.561598 H -1.659307 -4.115334 -2.431575 H -2.347994 -2.789728 -2.048180 Li -0.221771 -2.211183 -3.525466 O -2.951038 -0.910141 -1.283853 H -3.769047 -0.465390 -1.545917 H -2.440930 -0.256820 -0.784218 O -0.574923 -2.664927 -0.712053 H -0.470179 -2.956578 0.203400 H 0.276386 -2.841829 -1.163128 O 1.422947 -3.081526 -2.646686 H 1.889194 -3.926973 -2.742278 H 2.097303 -2.399226 -2.791774 O -1.250715 -2.846281 -3.558679 H -1.473575 -2.558412 -4.453846 H -0.275568 -2.921510 -3.521847 O -3.553427 -3.928271 -1.845867 H -4.281331 -4.075841 -1.226232 H -3.545644 -4.696011 -2.434856 Li -2.152564 -2.584964 -1.852045 O 0.271015 -1.102583 -0.554820 H -0.417383 -0.421013 -0.689064 H 0.658641 -1.290559 -1.419207 O 1.810858 -2.131462 2.159554 H 2.423828 -1.403050 2.323110 H 2.317376 -2.961165 2.266627 O 2.581446 -4.842180 2.132812 H 2.575993 -5.334577 2.968446 H 3.346522 -5.179158 1.641050 O -1.370443 -1.345249 1.816373 H -1.752176 -0.580828 1.342203 H -1.674240 -1.291493 2.731628 O 0.218912 -4.099571 0.754381 H 0.931623 -4.629112 1.162790 H -0.486107 -4.712220 0.508933 O -1.895830 0.639816 -0.154761 H -1.723078 1.584458 -0.018477 H -2.710116 0.601044 -0.680295 Li 0.211969 -2.181114 1.055736 ----------------------------------------------------------------------------- Na+(water)_n, n=1-6 (one structure per cluster size) Coords in angstroms, optimized at the RI-TPSS/def2-TZVPP level ----------------------------------------------------------------------------- O 3.893126 1.631385 -4.150934 H 4.829865 1.453759 -4.330469 H 3.497784 1.755828 -5.028149 Na 2.878716 1.749249 -2.175198 O 0.126923 -5.374070 -0.955748 H 0.764274 -6.099474 -1.042514 H -0.506504 -5.516749 -1.675746 O -0.980303 -3.956299 2.474381 H -1.085794 -3.355111 3.227338 H -1.489418 -4.745344 2.715834 Na 0.144495 -3.701596 0.547979 O 0.841982 1.157316 -5.030716 H 1.720965 0.964101 -5.389748 H 0.252429 1.137412 -5.799341 O 1.292818 0.401756 -1.209503 H 1.490421 -0.546642 -1.190683 H 1.611942 0.736585 -0.358174 O -1.214712 3.193327 -2.367912 H -1.293077 4.074168 -2.763767 H -1.922750 3.156015 -1.707603 Na 0.295709 1.575435 -2.872395 O 1.624214 -3.601400 -3.986853 H 1.685899 -4.325352 -4.626964 H 2.500620 -3.558530 -3.577051 O 0.373562 -0.430289 -2.254504 H 0.655994 -0.351115 -1.331761 H 0.377160 0.476843 -2.593816 O -0.997000 -1.486162 -5.492771 H -0.496961 -1.231165 -6.281802 H -1.926857 -1.404765 -5.750850 O -1.901256 -3.322799 -2.365070 H -2.116532 -4.266101 -2.326032 H -2.531884 -2.899896 -1.763990 Na -0.191870 -2.283245 -3.493530 O -3.066793 -0.651609 -1.151812 H -3.828799 -0.088384 -1.348740 H -2.499624 -0.116681 -0.577466 O -0.403129 -2.692486 -0.646183 H -0.196351 -2.913638 0.271754 H 0.431171 -2.802399 -1.146244 O 1.586864 -2.973719 -2.655921 H 2.122167 -3.780183 -2.720843 H 2.206315 -2.242770 -2.808206 O -1.015475 -2.924450 -3.804625 H -1.130933 -2.859208 -4.761812 H -0.050417 -2.958518 -3.646481 O -4.014013 -4.202719 -1.830534 H -4.781234 -4.204270 -1.240120 H -4.092157 -5.020222 -2.343287 Na -2.309198 -2.670248 -1.937762 O 0.032763 -0.806656 -0.797555 H -0.679371 -0.137227 -0.826614 H 0.505975 -0.739549 -1.637053 O 2.143907 -2.220454 2.255843 H 2.751827 -1.596740 2.673711 H 2.522607 -3.111190 2.394396 O 2.649872 -5.017565 2.271933 H 2.634140 -5.514140 3.104920 H 3.399965 -5.376863 1.772962 O -1.628858 -0.947309 1.913090 H -2.004641 -0.247809 1.342720 H -2.161729 -0.958408 2.718775 O 0.221260 -4.376825 0.933595 H 0.986900 -4.834661 1.333714 H -0.341543 -5.065044 0.555671 O -2.181985 0.870895 -0.208974 H -2.048040 1.823433 -0.084652 H -3.004307 0.791424 -0.717092 Na 0.178613 -2.092763 1.089489 ----------------------------------------------------------------------------- K+(water)_n, n=1-6 (one structure per cluster size) Coords in angstroms, optimized at the RI-TPSS/def2-TZVPP level ----------------------------------------------------------------------------- O 3.940229 1.629695 -4.242209 H 4.875012 1.447554 -4.425231 H 3.546609 1.748760 -5.120492 K 2.737641 1.764212 -1.896818 O 0.196387 -5.425547 -1.146818 H 0.862446 -5.976348 -0.707997 H 0.273283 -5.659747 -2.084189 O -1.001205 -3.966401 2.678963 H -0.450276 -3.423341 3.263101 H -1.400927 -4.621549 3.271166 K -1.408035 -3.689311 0.062499 O -0.601932 2.362784 1.225699 H -1.319415 1.985447 1.759134 H -0.107634 2.937003 1.832026 O 0.817692 0.696168 -0.590709 H 1.363805 -0.011103 -0.220482 H 0.412613 1.148124 0.178781 O -1.160534 3.256602 -1.415022 H -1.762701 4.006578 -1.517567 H -1.088814 3.105007 -0.449369 K 0.213969 1.644700 -2.960914 O -0.306207 2.678466 1.086131 H -0.933221 2.528352 1.811136 H 0.304760 3.357593 1.412913 O 0.745115 0.434206 -0.327962 H 1.309949 -0.181266 0.159184 H 0.483466 1.121451 0.318491 O -1.272956 2.861394 -1.590722 H -1.900772 3.567804 -1.795271 H -1.053484 2.968625 -0.642438 O 0.935981 1.354523 -5.181590 H 1.310747 0.764640 -5.852478 H 1.060302 2.242951 -5.547340 K -0.171306 0.772370 -2.794636 O -1.338346 1.400973 -0.020393 H -1.794582 2.010130 -0.618673 H -0.364882 1.539232 -0.140162 O -1.134709 -1.308910 0.034472 H -1.892983 -1.882314 -0.145640 H -1.433640 -0.381158 -0.138222 O 1.352521 1.145743 0.124015 H 2.024806 1.819500 -0.051706 H 1.612481 0.335456 -0.378480 O 1.490290 -1.455646 -0.502630 H 1.963711 -1.999261 -1.148035 H 0.524790 -1.607431 -0.639246 O -1.092007 1.058786 2.750755 H -1.551918 1.556501 3.439747 H -1.412683 1.413530 1.895307 K 0.688554 -0.793212 2.220098 O -2.038480 -1.248370 -0.345447 H -2.563715 -2.056828 -0.258750 H -1.574175 -1.098352 0.517526 O -0.344208 -0.323501 1.541026 H 0.528765 -0.758522 1.370125 H -0.459448 -0.303310 2.502019 O 2.533738 1.553221 0.220396 H 2.663673 0.589364 0.341225 H 3.404416 1.958885 0.327336 O -2.587163 1.464281 -0.731950 H -3.457008 1.847822 -0.906264 H -2.725590 0.497382 -0.651026 O 0.269615 -0.679830 -1.663820 H -0.607433 -1.057552 -1.402068 H 0.383190 -0.871767 -2.605811 O 1.959176 -1.179171 0.383372 H 1.496859 -1.214198 -0.492993 H 2.479560 -1.990534 0.472074 K -0.022293 1.963219 -0.323615 ----------------------------------------------------------------------------- Eight isomers of (H2O)6 in angstroms optimized at the MP2/aug-cc-pVTZ level ----------------------------------------------------------------------------- prism O -2.16755265 -2.05440290 -0.43376471 H -1.35314717 -2.53893219 -0.63528828 H -1.87155076 -1.13085506 -0.57120152 O -0.67169770 0.29444901 -0.47313667 H 0.06130271 -0.33012771 -0.58239144 H -0.66627549 0.49776578 0.47578008 O 0.73380219 -2.27126105 -0.41785630 H 1.52240270 -2.71120025 -0.74696406 H 0.79126915 -2.31785685 0.56238606 O 0.54776155 -2.20817139 2.30954745 H 0.54872716 -1.26967910 2.54359812 H -0.38482595 -2.44501626 2.44071986 O -2.30396959 -2.02061896 2.21371435 H -2.35962747 -2.09788398 1.22266529 H -3.11076730 -2.41068948 2.56102457 O -0.88898983 0.34429823 2.42531717 H -1.18684588 1.07305255 2.97699936 H -1.57928409 -0.34390960 2.49083645 cage O 0.86349147 -1.71436731 -0.47413656 H 1.68451144 -1.20096097 -0.30604163 H 1.14831694 -2.58672626 -0.75996813 O -0.72990470 0.40967158 -1.63512413 H -0.26197999 -0.43070574 -1.50637213 H -1.60872573 0.24863971 -1.24150692 O 0.59005655 1.73998533 0.25439110 H 0.06844433 1.37694280 -0.51087177 H 0.49698658 2.69580481 0.21149445 O -0.70162542 -0.49626877 1.65723983 H -0.19853976 -1.09755603 1.08489606 H -0.28358494 0.36221909 1.48900713 O 2.79481268 0.11311034 0.07721011 H 2.14781272 0.84059780 0.18220285 H 3.29441882 0.09670157 0.89827255 O -2.89007464 0.01266547 0.06332740 H -2.25380753 -0.25280402 0.76009929 H -3.64531948 -0.57337506 0.15471366 book-1 O -3.08549287 -1.66517869 -0.52235877 H -3.67263784 -1.18880909 -1.11500183 H -2.20089464 -1.23720661 -0.62571160 O -0.69987717 -0.43401514 -0.45160778 H 0.11546022 -0.95335084 -0.59320906 H -0.66536708 -0.20403377 0.48944595 O 1.63744978 -1.96394762 -0.44130875 H 2.47477561 -1.60056810 -0.74163879 H 1.70697335 -1.99610296 0.53358983 O 1.49106065 -1.85012482 2.32016094 H 0.65608100 -1.37031651 2.48475592 H 1.44774161 -2.63522950 2.87227345 O -3.22840404 -1.58124799 2.15830656 H -3.29815845 -1.64471716 1.17567760 H -3.41167884 -2.46641052 2.48410850 O -0.85521934 -0.37611240 2.46694607 H -0.96378454 0.38500651 3.04417136 H -1.73347898 -0.82992945 2.45086246 book-2 O 2.34042638 1.24353280 -0.38081827 H 3.24608540 1.44870719 -0.13386856 H 2.33297753 0.27246281 -0.56039958 O 2.08655300 -1.41762552 -0.64012388 H 1.89630606 -1.84597448 -1.47892538 H 1.27541808 -1.54499800 -0.08993534 O -0.09127515 -1.43056746 0.95029227 H -0.06707281 -0.51125403 1.25634125 H -0.93236446 -1.48578302 0.45631177 O -2.40754552 -1.22120016 -0.59412039 H -3.28366657 -1.45717196 -0.27785239 H -2.40259733 -0.24330484 -0.63459946 O -2.06775339 1.51572731 -0.49521509 H -1.87712407 2.02414467 -1.28826235 H -1.27434002 1.61227388 0.06700548 O 0.16069275 1.47445275 1.16461616 H 0.27011794 2.06043037 1.91862482 H 1.01690421 1.49377284 0.67221162 cyclic-chair O -0.00054249 2.69486905 0.14157816 H -0.12806745 3.22644797 0.93151542 H -0.84179441 2.19783905 0.02997908 O -2.33143115 -1.34748166 0.14388841 H -1.48069110 -1.82767974 0.03035088 H -2.72553248 -1.72253409 0.93564318 O 2.33087745 1.34641567 -0.14216919 H 2.72556441 1.71800937 -0.93525966 H 1.48194770 1.82979911 -0.02857854 O 0.00049411 -2.69248900 -0.14493380 H 0.84415123 -2.19941612 -0.03331558 H 0.12305690 -3.22238456 -0.93680172 O 2.33184388 -1.34637259 0.14432124 H 2.85142196 -1.50430026 0.93674586 H 2.32476207 -0.36913968 0.03338161 O -2.33111929 1.34522734 -0.14259200 H -2.85075824 1.50248315 -0.93509105 H -2.32600479 0.36819657 -0.03004280 bag O -1.02378066 1.60567450 -0.46161493 H -0.03692286 1.69546375 -0.37683666 H -1.33068406 2.45794468 -0.78401909 O -0.09459094 -1.92787974 0.49419112 H -0.52616549 -1.34871432 1.14578542 H -0.58528177 -1.74027894 -0.32557720 O 1.61699584 1.69538202 -0.19740217 H 1.95509789 2.10354797 0.60491038 H 1.94359665 0.76253278 -0.15679310 O 2.33745672 -0.86886169 0.05688204 H 2.77696693 -1.37029585 -0.63471403 H 1.48324647 -1.33942485 0.22477120 O -1.32666829 0.18814608 1.95549450 H -2.18892702 0.20058087 2.37915298 H -1.39980601 0.78990684 1.19384853 O -1.32914201 -0.85209275 -1.80491687 H -1.32664779 0.06196370 -1.46638784 H -2.21296856 -0.99667014 -2.15270657 cyclic-boat-1 O -0.95714703 -2.11638625 -0.50976890 H -1.13654701 -2.88786612 -1.05277378 H 0.02236542 -2.07334849 -0.43132642 O 1.74110657 -1.95237403 -0.30718848 H 2.09980355 -1.03720320 -0.33929495 H 2.16629668 -2.35767020 0.45320400 O 2.71562506 0.57865113 -0.39049469 H 2.20670281 1.24456856 0.12258239 H 2.85107559 0.97273163 -1.25589532 O -2.34202299 0.21100438 -0.67984896 H -2.40550929 0.45420901 -1.60688758 H -1.85008493 -0.63955982 -0.66647067 O 1.27915213 2.31811179 1.11764650 H 1.46354561 3.25857240 1.17884646 H 0.29840240 2.24457701 1.10429903 O -1.42111206 2.09315868 1.04452350 H -1.76205055 1.41469322 0.41948226 H -1.89043424 1.93027174 1.86695055 cyclic-boat-2 O -1.02997688 -2.20720667 -0.54254016 H -1.31087601 -2.74797158 0.20045914 H -0.05537873 -2.12894976 -0.44712789 O 1.64973836 -1.89521258 -0.24900001 H 2.02041054 -0.98963729 -0.34089224 H 2.31846139 -2.48442096 -0.60612451 O 2.64158030 0.62727720 -0.43485660 H 2.18459007 1.27627873 0.14680765 H 2.73763755 1.07589483 -1.27881360 O -2.26634524 0.19981524 -0.73305681 H -2.31977841 0.38635552 -1.67382669 H -1.82679070 -0.67855921 -0.67183576 O 1.35118548 2.40917193 1.15330845 H 1.58436495 2.37594298 2.08492158 H 0.37490358 2.30197923 1.13068790 O -1.33319255 2.02107244 1.05464965 H -1.68098349 1.38351005 0.39254186 H -1.99350805 2.71560140 1.11409781 ----------------------------------------------------------------------------- Ten different F-(water)10 geometries in angstroms 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 in angstroms ----------------------------------------------------------------------------- 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 4.593974 H 2.480216 2.767911 4.899184 H 1.297296 3.089776 4.010927 O -5.455297 0.752225 2.399916 H -5.375302 1.705887 2.418969 H -6.397746 0.589608 2.439644 O -3.022217 4.229184 4.029401 H -3.191712 3.529716 4.660470 H -2.431597 4.827433 4.487112 O -3.602998 0.644299 0.323989 H -4.307577 0.538712 0.963248 H -2.804420 0.441968 0.811399 O 2.226771 4.939636 7.499825 H 1.906997 5.769491 7.145823 H 1.473678 4.350985 7.449094 O -5.047321 3.422133 2.266928 H -4.579836 3.541248 1.440186 H -4.488681 3.841845 2.921142 O -1.524966 3.340770 1.943846 H -2.082964 3.447164 1.173423 H -2.065682 3.639732 2.674928 O -1.446770 0.630195 2.108937 H -0.643994 0.375379 2.563747 H -1.400694 1.584897 2.057418 isomer9 O 4.455390 -5.701857 9.930097 H 3.966489 -5.512256 10.730885 H 4.970629 -6.480202 10.142088 O -2.323365 -1.378593 8.960935 H -2.099506 -0.483861 8.704862 H -2.022092 -1.919613 8.231028 O -1.124695 -1.616022 11.367118 H -1.586398 -1.623314 10.528661 H -1.819092 -1.667614 12.023916 O 0.981429 -3.391107 11.260824 H 0.238435 -2.803337 11.397642 H 1.751900 -2.839675 11.396950 O 3.148242 -4.921390 12.160747 H 2.233813 -4.722417 11.959598 H 3.536280 -4.073603 12.377350 O -1.229918 1.067505 8.251225 H -0.656832 0.699080 7.578866 H -1.631796 1.829001 7.833073 O 0.073983 0.775484 10.683443 H -0.351294 -0.014786 11.016379 H -0.390174 0.973252 9.870007 O 2.318431 -4.889258 5.010057 H 2.935293 -4.211350 4.734096 H 2.564938 -5.084390 5.914154 O 2.722187 0.412135 10.448529 H 1.791395 0.589305 10.584429 H 3.156790 1.239217 10.656585 O -0.912232 -2.623562 6.912401 H -0.766080 -3.094233 6.091828 H -0.245421 -2.966112 7.507595 O -0.087591 -3.767059 4.542143 H 0.721441 -4.246127 4.721570 H -0.542714 -4.300257 3.890379 O 3.352922 -2.054322 11.494891 H 3.197626 -1.141435 11.252500 H 4.057759 -2.340340 10.913831 O 4.453415 -2.525286 7.159054 H 4.399535 -2.516439 6.203412 H 3.826451 -1.859190 7.440948 O 1.131126 -3.262364 8.577101 H 1.033711 -3.405368 9.518532 H 1.764317 -3.923790 8.298143 O 0.342612 -0.251474 6.482315 H -0.150281 -1.065484 6.585644 H 1.134173 -0.382301 7.004377 O 5.230136 -3.042701 9.793223 H 5.112977 -3.992491 9.813367 H 5.171728 -2.813307 8.865753 O 3.843885 -2.632971 4.467553 H 3.031787 -2.134945 4.374287 H 4.347676 -2.419825 3.682061 O 2.440635 -0.936251 8.069189 H 2.591742 -0.440176 8.873744 H 1.981361 -1.725397 8.356503 O 3.126762 -4.853852 7.662270 H 3.559100 -5.286135 8.398780 H 3.670990 -4.087660 7.480610 O 1.422910 -1.456083 4.243390 H 0.821545 -2.200471 4.221519 H 1.070372 -0.882678 4.923946 isomer10 O -8.089741 1.074241 2.604597 H -7.897586 1.105451 1.667401 H -9.008893 0.811379 2.652497 O -2.491594 2.366302 -2.808838 H -2.718975 1.472741 -3.065899 H -3.328855 2.771379 -2.582698 O -3.082319 -0.326799 -3.164350 H -2.323032 -0.537229 -2.620810 H -2.991242 -0.890624 -3.932490 O -5.194877 0.470375 -1.575989 H -4.558935 0.051769 -2.156144 H -5.179072 1.393463 -1.828755 O -7.332604 1.373512 0.032896 H -6.791426 0.852078 -0.559950 H -6.850002 2.193183 0.139982 O -0.920626 -0.668417 -1.601304 H -0.541948 0.207821 -1.530297 H -1.140526 -0.908490 -0.701170 O -0.280166 2.020978 -1.293948 H -1.055471 2.241180 -1.810326 H 0.430020 2.513559 -1.705326 O -3.572237 -0.802506 5.022436 H -3.321891 0.049699 5.379237 H -4.381171 -0.632367 4.539827 O -5.078067 3.166854 -2.145261 H -5.323061 3.490346 -1.278333 H -5.650501 3.640509 -2.748752 O -1.723783 -0.790061 1.035897 H -1.587361 -1.220268 1.880020 H -1.390298 0.098183 1.162560 O -1.389892 -1.590569 3.650173 H -2.196111 -1.394621 4.127507 H -1.047858 -2.379591 4.070518 O -5.801948 3.625424 0.455744 H -6.312883 3.844757 1.234892 H -4.954089 3.340956 0.796987 O -4.689817 2.555205 3.989712 H -4.004954 2.424357 4.645513 H -5.058943 1.683019 3.850891 O -4.318944 0.013724 0.981553 H -4.612322 0.061371 0.071668 H -3.458064 -0.402114 0.934667 O -0.951752 1.791811 1.371249 H -0.636520 1.984060 0.488128 H -1.812694 2.207898 1.414631 O -7.031548 3.642818 2.893596 H -7.525843 2.823130 2.897654 H -6.261517 3.461384 3.432453 O -2.642510 1.744428 5.647782 H -1.879822 1.579657 5.093353 H -2.276311 2.079030 6.466423 O -3.560354 2.547371 1.518088 H -3.855196 2.670109 2.420438 H -3.832542 1.657045 1.295678 O -5.640478 0.078334 3.384568 H -6.555918 0.291259 3.203281 H -5.251520 -0.063107 2.521470 O -0.598806 1.049974 4.030335 H -0.719459 0.108082 3.909857 H -0.566550 1.403438 3.141371 ----------------------------------------------------------------------------- (H2O)20@CH4, (H2O)24@CH4, and (H2O)28@THF Coords in angstroms, optimized at the B97M-V/6-31+G(d) level with oxygen atoms on cages fixed at the X-ray corrdinates ----------------------------------------------------------------------------- (H2O)20@CH4 O -3.28556529 2.07255807 -0.69171478 H -3.58747990 1.27378690 -0.20889664 H -4.07688421 2.59109173 -0.87890824 O -0.86356529 2.22255807 3.15628522 H 0.10867992 2.07335809 3.20088340 H -1.05519396 2.88737267 3.82888913 O 0.55843471 2.49155807 -3.08871478 H 0.66784376 3.04952566 -2.27932123 H 1.17691517 1.75764182 -2.95253567 O -0.81256529 -3.68244193 0.66428522 H -0.71246143 -3.27804774 1.55675188 H -1.00767077 -4.61415640 0.81831778 O 0.92943471 -2.04244193 -3.20071478 H -0.03369871 -1.83936841 -3.26717463 H 1.11209712 -2.66308672 -3.91705741 O 3.88543471 0.43855807 -0.76271478 H 3.73371895 -0.39657195 -0.29096321 H 3.33383601 0.39002625 -1.56110369 O 0.89543471 3.86655807 -0.70371478 H 0.08996573 3.76777286 -0.16190098 H 1.60973801 3.42970548 -0.19609201 O -0.47556529 -2.30744193 3.04928522 H -1.10899186 -1.53707595 3.02300711 H -0.57891060 -2.67963370 3.93321771 O -1.75756529 -1.42244193 -3.16871478 H -1.80919658 -0.42092879 -3.09223310 H -2.33826069 -1.63542271 -3.90989554 O -3.80256529 -0.25544193 0.72328522 H -3.42218933 -0.99922128 0.18013306 H -4.69947445 -0.53816868 0.93749547 O 3.36843471 -1.88944193 0.65328522 H 2.72539426 -2.42237895 0.11967307 H 4.12784239 -2.46732822 0.79390317 O 1.84043471 1.60655807 3.12928522 H 1.91340801 0.61707523 3.09026549 H 2.49492139 1.88416658 3.78137002 O -1.41456529 3.49055807 0.76428522 H -2.05722369 2.96779132 0.25942413 H -1.22000291 2.97682675 1.56343455 O -2.22756529 -0.17344193 2.99128522 H -2.76938778 -0.12807932 2.18284747 H -1.79809916 0.69682357 3.08832784 O -1.94456529 1.32655807 -2.98871478 H -2.36371940 1.64739412 -2.17279514 H -1.06531432 1.78146803 -3.03921678 O -2.75856529 -2.33644193 -0.76171478 H -2.05204755 -2.80958986 -0.28789844 H -2.37359692 -2.03966238 -1.60699677 O 1.49743471 -3.30644193 -0.80371478 H 0.67066597 -3.44137785 -0.30892053 H 1.25361228 -2.84474950 -1.62524678 O 2.31043471 0.35655807 -3.03071478 H 1.86003104 -0.49773265 -3.18251859 H 2.81101445 0.54024596 -3.83484792 O 2.02743471 -1.14344193 2.95028522 H 2.50406068 -1.40461941 2.13946606 H 1.15565484 -1.57088072 2.90440599 O 2.84043471 2.52055807 0.72228522 H 3.25267407 1.78823452 0.21847564 H 2.47640539 2.12737544 1.52864071 C -0.04330120 0.08040728 0.01267437 H -0.86147444 0.31630237 -0.66899158 H 0.25446818 -0.96185033 -0.11862296 H -0.37090215 0.23452501 1.04133993 H 0.79908020 0.73972247 -0.19815051 (H2O)24@CH4 O 1.59119471 -1.26310540 3.41250231 H 1.62017000 -0.29709117 3.28249672 H 0.64834535 -1.48394196 3.51525569 O 0.51919471 4.57889460 0.19050231 H 0.74244490 5.51499410 0.12426716 H 0.42021717 4.27383964 -0.75942699 O 3.66019471 1.45389460 -0.66449769 H 3.63119698 0.46823773 -0.55440648 H 4.59995210 1.65383626 -0.75094439 O 1.52319471 -0.07910540 -4.37649769 H 1.79016207 -0.13228898 -5.30141697 H 1.89678719 -0.87984031 -3.94115924 O -3.22080529 -2.34710540 -0.13449769 H -2.77455584 -2.24657064 -0.99579496 H -2.59563930 -2.83722561 0.42981257 O -2.02080529 2.15489460 -2.69949769 H -2.47510489 2.08575053 -1.81964051 H -2.64603762 2.63584640 -3.25635601 O -2.76080529 0.03289460 3.67250231 H -2.21597966 0.85259210 3.69132103 H -3.21554268 0.04263986 2.81066667 O 1.52819471 1.50889460 3.34150231 H 2.00901958 1.82008218 4.11865364 H 1.90417125 2.03769821 2.58814540 O -3.32380529 2.18889460 -0.25149769 H -2.79239309 2.71451688 0.37284587 H -3.55677459 1.37117450 0.22704823 O 0.72719471 -4.53510540 0.42750231 H -0.08617132 -4.27572222 0.89316590 H 1.42942424 -3.97720446 0.80798214 O 3.72319471 -1.31810540 -0.59249769 H 3.27423101 -1.64851322 -1.39199129 H 3.35385545 -1.83453811 0.14873862 O -1.91780529 -2.38110540 -2.58249769 H -2.46533159 -2.87436945 -3.20629921 H -1.66467684 -1.55562953 -3.07509851 O -1.11880529 2.25189460 3.61550231 H -0.18476182 1.99345927 3.52038032 H -1.32219836 2.78354883 2.82748796 O -1.01980529 -2.11010540 3.72850231 H -1.09105170 -2.43104504 4.63591836 H -1.64841293 -1.32811973 3.69628846 O -1.80580529 3.76289460 1.43650231 H -0.99525651 4.11426255 1.00113386 H -2.29411700 4.54039744 1.73407680 O 0.24419471 3.70889460 -2.41649769 H -0.52713734 3.12314649 -2.51987338 H 1.02680387 3.17206053 -2.67780261 O 0.41519471 -3.81410540 -2.22149769 H 0.50946874 -4.10041325 -1.28461248 H -0.42794440 -3.32777131 -2.27401009 O 2.51819471 -2.20210540 -2.91649769 H 3.13602136 -2.81732316 -3.33192547 H 1.73711464 -2.77701474 -2.65575636 O 2.41919471 2.15989460 -3.02949769 H 2.83744096 1.86211570 -2.20170336 H 2.14980880 1.35286531 -3.49966274 O -1.63480529 -3.76110540 1.63150231 H -1.44675188 -3.20834262 2.42483411 H -2.14306095 -4.51522671 1.95419476 O 2.69319471 -2.87610540 1.45150231 H 2.31239392 -2.27759907 2.14858184 H 3.40853309 -3.34779010 1.89549181 O 2.55819471 3.06689460 1.29750231 H 1.86019405 3.60655646 0.88350224 H 2.91810818 2.50013135 0.58903025 O -1.22480529 -0.13210540 -4.04149769 H -0.26067881 -0.06449327 -4.15547196 H -1.49267648 0.67035645 -3.55532758 O -4.01780529 -0.06010540 1.20750231 H -3.72151028 -0.86944621 0.71265480 H -4.97698690 -0.14126998 1.26397149 C -0.20284680 0.22942564 0.34939037 H 0.32121736 -0.69835375 0.11457490 H -0.62930147 0.16685206 1.35194432 H -1.00356140 0.39047827 -0.37260241 H 0.49842719 1.06451950 0.30549134 (H2O)28@THF O -3.62056075 0.08983344 3.40778002 H -3.36224517 -0.83826255 3.28085864 H -2.82249326 0.51567639 3.77083632 O 3.47143925 -0.06716656 -3.27621998 H 3.24519095 -0.99782311 -3.09492890 H 2.63362362 0.32251172 -3.59315084 O 4.45743925 -0.90316656 1.10878002 H 4.04955288 -1.69032517 0.70282709 H 4.52779126 -0.25210697 0.38581784 O 4.66743925 1.09283344 -1.08721998 H 5.58349031 1.19767874 -1.36829042 H 4.20062528 0.71287590 -1.87736976 O -0.13656075 -3.42916656 3.42078002 H 0.07272602 -4.12165818 4.05876401 H 0.26643311 -3.74079589 2.56993142 O -2.94956075 2.94383344 -2.88221998 H -3.40480611 3.58185396 -3.44415218 H -1.98496770 3.10438591 -3.04716788 O 3.35943925 -3.33316656 -0.13121998 H 3.19355642 -3.19868586 -1.09040133 H 4.02805471 -4.02713301 -0.08894481 O 0.91943925 -4.42416656 1.10378002 H 1.70963310 -4.00164333 0.71880279 H 0.25962736 -4.43993229 0.38249914 O 2.68543925 2.95883344 3.01778002 H 2.90163529 3.08447209 2.07760777 H 2.86612029 2.01631351 3.18121070 O 3.32343925 0.08283344 3.45178002 H 3.68021146 -0.27682698 2.60502227 H 4.05259006 0.00328113 4.07794053 O 3.38643925 3.37483344 0.14378002 H 3.79689030 2.60723879 -0.30618603 H 4.03167017 4.08702172 0.06002913 O -4.76956075 0.99883344 0.94378002 H -4.38067645 0.76543786 1.81047558 H -4.35832974 1.85011454 0.68688906 O -1.13856075 -0.94416656 -4.47021998 H -1.47006032 -1.18904534 -5.34169648 H -1.93348196 -0.57397275 -4.00107041 O 0.18043925 -3.29316656 -3.34921998 H -0.29258140 -3.60576933 -2.55413358 H -0.29059214 -2.48593107 -3.63259979 O 0.78643925 -0.85816656 4.53178002 H 0.53588534 -1.69457744 4.10110687 H 1.63911773 -0.59819097 4.13557628 O -3.55556075 3.40783344 -0.03021998 H -3.33934518 3.28543548 -0.97153429 H -2.74882009 3.78131720 0.36883880 O 2.82743925 -2.89716656 -2.85621998 H 3.21044426 -3.43895868 -3.55624849 H 1.84588992 -2.97988431 -2.99135144 O -1.13056075 4.65983344 1.07178002 H -1.32369214 5.57733011 1.29528326 H -0.79261934 4.26098177 1.91318132 O -3.37456075 0.12583344 -3.37621998 H -3.27891138 1.08515068 -3.21553988 H -3.78778269 -0.22685232 -2.56338062 O 0.99043925 0.94183344 -4.41621998 H 1.06705777 1.10877929 -5.36235818 H 0.27426780 0.27511143 -4.33955109 O -3.30856075 -3.22016656 0.07678002 H -3.18310056 -3.02176232 1.02221872 H -3.74382829 -2.42688360 -0.29669580 O -1.14856075 1.15883344 4.61578002 H -0.46368095 0.45159518 4.55412671 H -1.26764860 1.29973340 5.56173979 O -0.30356075 3.39483344 -3.38621998 H 0.15052175 3.75652490 -2.59515513 H 0.18115620 2.58434866 -3.62378427 O -4.63656075 -0.90116656 -0.96121998 H -5.57447132 -1.06576030 -1.11195977 H -4.62715894 -0.19362000 -0.25546097 O -2.85356075 -2.75216656 2.92878002 H -3.39726606 -3.34605986 3.45998532 H -1.92652639 -2.99248456 3.14015399 O 0.86843925 4.48483344 -1.05321998 H 1.66583389 4.08653576 -0.66434876 H 0.22269381 4.53433349 -0.32168800 O -0.09456075 3.60483344 3.37578002 H 0.86235236 3.41055636 3.30120431 H -0.48517816 2.79742041 3.75772706 O -1.08756075 -4.44216656 -0.98421998 H -1.88427275 -3.95786737 -0.64643787 H -1.41009327 -5.32670279 -1.19204777 C 0.91134162 0.78821081 -0.47031518 O 0.41272585 -0.29301310 -1.27606234 C -0.74012836 -0.85526111 -0.64082844 C -1.24840409 0.20679821 0.31272042 C 0.06409983 0.81818362 0.79428890 H 1.97313455 0.61140287 -0.27033070 H 0.81347814 1.71693354 -1.04478099 H -1.44980989 -1.13109575 -1.42474303 H -0.45098554 -1.76839718 -0.09742641 H -1.85214920 0.95304089 -0.21507996 H -1.86097354 -0.19866677 1.12173655 H -0.04564317 1.82416118 1.20435646 H 0.50798171 0.18850631 1.57472428