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0.85182283 0.91661299 0.82644191 0.64817717 M6_341_800_D2_0.05_e4_accurate 1 10.661078 0.000000 0.185036 5.330539 3.881638 0.092518 -3.514029 0.000000 25.201767 Mg S O H 4 4 40 48 Direct configuration= 4 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06009265 0.87981471 0.25000000 0.93990735 0.12018529 0.75000000 0.42164412 0.89516429 0.12255454 0.68319159 0.89516429 0.37744546 0.57835588 0.10483571 0.87744546 0.31680841 0.10483571 0.62255454 0.17616839 0.19325341 0.13642300 0.63057820 0.19325341 0.36357700 0.82383161 0.80674659 0.86357700 0.36942180 0.80674659 0.63642300 0.55071851 0.88182170 0.16759583 0.56745979 0.88182170 0.33240417 0.44928149 0.11817830 0.83240417 0.43254021 0.11817830 0.66759583 0.42194426 0.97847497 0.06739177 0.59958077 0.97847497 0.43260823 0.57805574 0.02152503 0.93260823 0.40041923 0.02152503 0.56739177 0.53765517 0.52006168 0.11914469 0.94228314 0.52006168 0.38085531 0.46234483 0.47993832 0.88085531 0.05771686 0.47993832 0.61914469 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0.02972819 0.40433212 0.26115181 0.56593969 0.40433212 0.23884819 -0.02972819 0.59566788 0.73884819 0.43406031 0.59566788 0.76115181 0.03866345 0.57365220 0.15305094 0.38768435 0.57365220 0.34694906 -0.03866345 0.42634780 0.84694906 0.61231565 0.42634780 0.65305094 0.75451571 0.15410687 0.15024820 0.09137742 0.15410687 0.34975180 0.24548429 0.84589313 0.84975180 0.90862258 0.84589313 0.65024820 M6_341_800_D2_0.05_e4_accurate 1 10.318039 0.000000 0.092518 5.159019 3.737319 0.046259 -3.609083 0.000000 24.592200 Mg S O H 4 4 40 48 Direct configuration= 5 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06049811 0.87900377 0.25000000 0.93950189 0.12099623 0.75000000 0.42204860 0.89416949 0.12279319 0.68378191 0.89416949 0.37720681 0.57795140 0.10583051 0.87720681 0.31621809 0.10583051 0.62279319 0.17861689 0.19043999 0.13622145 0.63094312 0.19043999 0.36377855 0.82138311 0.80956001 0.86377855 0.36905688 0.80956001 0.63622145 0.54920018 0.88212057 0.16708455 0.56867925 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0.61796615 0.92272935 0.34033264 0.61796615 0.57727065 0.72591481 0.63357275 0.05639304 0.64051243 0.63357275 0.44360696 0.27408519 0.36642725 0.94360696 0.35948757 0.36642725 0.55639304 0.28342238 0.42375078 0.06775013 0.29282684 0.42375078 0.43224987 0.71657762 0.57624922 0.93224987 0.70717316 0.57624922 0.56775013 0.30954607 0.61676981 0.08853471 0.07368412 0.61676981 0.41146529 0.69045393 0.38323019 0.91146529 0.92631588 0.38323019 0.58853471 0.66898224 0.26563568 0.04823028 0.06538209 0.26563568 0.45176972 0.33101776 0.73436432 0.95176972 0.93461791 0.73436432 0.54823028 0.70447903 0.05831648 -0.00192961 0.23720449 0.05831648 0.50192961 0.29552097 0.94168352 0.00192961 0.76279551 0.94168352 0.49807039 0.73529807 0.19874617 0.30500149 0.06595576 0.19874617 0.19499851 0.26470193 0.80125383 0.69499851 0.93404424 0.80125383 0.80500149 0.67939655 0.49740366 0.29695941 0.82319978 0.49740366 0.20304059 0.32060345 0.50259634 0.70304059 0.17680022 0.50259634 0.79695941 0.28249427 0.27386086 0.29792477 0.44364488 0.27386086 0.20207523 0.71750573 0.72613914 0.70207523 0.55635512 0.72613914 0.79792477 0.07816832 0.43277448 0.26901927 0.48905720 0.43277448 0.23098073 -0.07816832 0.56722552 0.73098073 0.51094280 0.56722552 0.76901927 0.00191804 0.66643053 0.16099003 0.33165143 0.66643053 0.33900997 -0.00191804 0.33356947 0.83900997 0.66834857 0.33356947 0.66099003 0.79602346 0.08384848 0.15764535 0.12012806 0.08384848 0.34235465 0.20397654 0.91615152 0.84235465 0.87987194 0.91615152 0.65764535 M6_341_800_D2_0.05_e4_accurate 1 10.123790 0.000000 0.025958 5.061895 3.652915 0.012979 -3.697147 0.000000 24.384704 Mg S O H 4 4 40 48 Direct configuration= 11 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05595985 0.88808029 0.25000000 0.94404015 0.11191971 0.75000000 0.42277883 0.89166735 0.12368263 0.68555382 0.89166735 0.37631737 0.57722117 0.10833265 0.87631737 0.31444618 0.10833265 0.62368263 0.17780335 0.19176853 0.13641421 0.63042812 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0.05433921 0.50294134 0.29428212 0.94566079 0.00294134 0.76005708 0.94566079 0.49705866 0.73568199 0.18802796 0.30703896 0.07629006 0.18802796 0.19296104 0.26431801 0.81197204 0.69296104 0.92370994 0.81197204 0.80703896 0.67470731 0.51649386 0.29801505 0.80879883 0.51649386 0.20198495 0.32529269 0.48350614 0.70198495 0.19120117 0.48350614 0.79801505 0.28873110 0.27254993 0.29900962 0.43871897 0.27254993 0.20099038 0.71126890 0.72745007 0.70099038 0.56128103 0.72745007 0.79900962 0.07547367 0.44808806 0.26898523 0.47643828 0.44808806 0.23101477 -0.07547367 0.55191194 0.73101477 0.52356172 0.55191194 0.76898523 0.00708438 0.65573297 0.16069084 0.33718265 0.65573297 0.33930916 -0.00708438 0.34426703 0.83930916 0.66281735 0.34426703 0.66069084 0.78399940 0.10561354 0.15585937 0.11038706 0.10561354 0.34414063 0.21600060 0.89438646 0.84414063 0.88961294 0.89438646 0.65585937 M6_341_800_D2_0.05_e4_accurate 1 10.071433 0.000000 0.020227 5.035717 3.632476 0.010114 -3.691383 0.000000 24.210152 Mg S O H 4 4 40 48 Direct configuration= 12 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05882671 0.88234659 0.25000000 0.94117329 0.11765341 0.75000000 0.42255964 0.89263123 0.12328058 0.68480913 0.89263123 0.37671942 0.57744036 0.10736877 0.87671942 0.31519087 0.10736877 0.62328058 0.17951633 0.18956518 0.13620339 0.63091849 0.18956518 0.36379661 0.82048367 0.81043482 0.86379661 0.36908151 0.81043482 0.63620339 0.54860471 0.88206361 0.16679986 0.56933168 0.88206361 0.33320014 0.45139529 0.11793639 0.83320014 0.43066832 0.11793639 0.66679986 0.42205337 0.97835533 0.06776144 0.59959130 0.97835533 0.43223856 0.57794663 0.02164467 0.93223856 0.40040870 0.02164467 0.56776144 0.53547464 0.52698462 0.11909536 0.93754074 0.52698462 0.38090464 0.46452536 0.47301538 0.88090464 0.06245926 0.47301538 0.61909536 0.87747461 0.41784645 0.04397374 0.70467894 0.41784645 0.45602626 0.12252539 0.58215355 0.95602626 0.29532106 0.58215355 0.54397374 0.19736004 0.67161781 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0.16086580 0.33393925 0.66200688 0.33913420 -0.00405387 0.33799312 0.83913420 0.66606075 0.33799312 0.66086580 0.79104800 0.09284877 0.15690376 0.11610322 0.09284877 0.34309624 0.20895200 0.90715123 0.84309624 0.88389678 0.90715123 0.65690376 M6_341_800_D2_0.05_e4_accurate 1 10.136339 0.000000 0.033145 5.068169 3.646589 0.016572 -3.684214 0.000000 24.256538 Mg S O H 4 4 40 48 Direct configuration= 13 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05706945 0.88586110 0.25000000 0.94293055 0.11413890 0.75000000 0.42287042 0.89446683 0.12287646 0.68266275 0.89446683 0.37712354 0.57712958 0.10553317 0.87712354 0.31733725 0.10553317 0.62287646 0.17903635 0.18982281 0.13645424 0.63114084 0.18982281 0.36354576 0.82096365 0.81017719 0.86354576 0.36885916 0.81017719 0.63645424 0.54891649 0.88103774 0.16679589 0.57004577 0.88103774 0.33320411 0.45108351 0.11896226 0.83320411 0.42995423 0.11896226 0.66679589 0.42266483 0.97788342 0.06823143 0.59945174 0.97788342 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0.68100292 -0.02941125 0.36741433 0.07798166 0.66199692 0.36741433 0.42201834 0.02941125 0.63258567 0.92201834 0.33800308 0.63258567 0.57798166 0.71699098 0.64009395 0.05477011 0.64291507 0.64009395 0.44522989 0.28300902 0.35990605 0.94522989 0.35708493 0.35990605 0.55477011 0.27760711 0.42413566 0.06644335 0.29825723 0.42413566 0.43355665 0.72239289 0.57586434 0.93355665 0.70174277 0.57586434 0.56644335 0.30997141 0.62678486 0.08931953 0.06324373 0.62678486 0.41068047 0.69002859 0.37321514 0.91068047 0.93675627 0.37321514 0.58931953 0.66758968 0.27154371 0.04987225 0.06086661 0.27154371 0.45012775 0.33241032 0.72845629 0.95012775 0.93913339 0.72845629 0.54987225 0.70529301 0.05307319 -0.00344956 0.24163379 0.05307319 0.50344956 0.29470699 0.94692681 0.00344956 0.75836621 0.94692681 0.49655044 0.73649509 0.19044498 0.30583198 0.07305993 0.19044498 0.19416802 0.26350491 0.80955502 0.69416802 0.92694007 0.80955502 0.80583198 0.67794150 0.50825247 0.29711038 0.81380603 0.50825247 0.20288962 0.32205850 0.49174753 0.70288962 0.18619397 0.49174753 0.79711038 0.29004843 0.27226292 0.29931121 0.43768864 0.27226292 0.20068879 0.70995157 0.72773708 0.70068879 0.56231136 0.72773708 0.79931121 0.07047029 0.44581882 0.26803951 0.48371090 0.44581882 0.23196049 -0.07047029 0.55418118 0.73196049 0.51628910 0.55418118 0.76803951 0.00788199 0.65477661 0.16083874 0.33734140 0.65477661 0.33916126 -0.00788199 0.34522339 0.83916126 0.66265860 0.34522339 0.66083874 0.79001454 0.09698818 0.15728624 0.11299728 0.09698818 0.34271376 0.20998546 0.90301182 0.84271376 0.88700272 0.90301182 0.65728624 M6_341_800_D2_0.05_e4_accurate 1 10.125518 0.000000 0.030991 5.062759 3.644236 0.015496 -3.685409 0.000000 24.248805 Mg S O H 4 4 40 48 Direct configuration= 14 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05736129 0.88527743 0.25000000 0.94263871 0.11472257 0.75000000 0.42281927 0.89416199 0.12294381 0.68301874 0.89416199 0.37705619 0.57718073 0.10583801 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M6_341_800_D2_0.05_e4_accurate 1 10.147387 0.000000 0.031985 5.073694 3.643087 0.015992 -3.691027 0.000000 24.261032 Mg S O H 4 4 40 48 Direct configuration= 15 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05752316 0.88495367 0.25000000 0.94247684 0.11504633 0.75000000 0.42290365 0.89188711 0.12366505 0.68520923 0.89188711 0.37633495 0.57709635 0.10811289 0.87633495 0.31479077 0.10811289 0.62366505 0.18234897 0.18612116 0.13630664 0.63152987 0.18612116 0.36369336 0.81765103 0.81387884 0.86369336 0.36847013 0.81387884 0.63630664 0.54767476 0.88099310 0.16640177 0.57133214 0.88099310 0.33359823 0.45232524 0.11900690 0.83359823 0.42866786 0.11900690 0.66640177 0.42262445 0.97834288 0.06816381 0.59903268 0.97834288 0.43183619 0.57737555 0.02165712 0.93183619 0.40096732 0.02165712 0.56816381 0.53299612 0.53312982 0.11893999 0.93387406 0.53312982 0.38106001 0.46700388 0.46687018 0.88106001 0.06612594 0.46687018 0.61893999 0.87469971 0.43030909 0.04595857 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0.48913501 0.44434513 0.23276046 -0.06651986 0.55565487 0.73276046 0.51086499 0.55565487 0.76723954 0.00858032 0.65328706 0.16066327 0.33813262 0.65328706 0.33933673 -0.00858032 0.34671294 0.83933673 0.66186738 0.34671294 0.66066327 0.78856543 0.10008751 0.15703147 0.11134706 0.10008751 0.34296853 0.21143457 0.89991249 0.84296853 0.88865294 0.89991249 0.65703147 M6_341_800_D2_0.05_e4_accurate 1 10.134999 0.000000 0.031422 5.067499 3.643738 0.015711 -3.687845 0.000000 24.254106 Mg S O H 4 4 40 48 Direct configuration= 16 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05743144 0.88513713 0.25000000 0.94256856 0.11486287 0.75000000 0.42285421 0.89317615 0.12325668 0.68396964 0.89317615 0.37674332 0.57714579 0.10682385 0.87674332 0.31603036 0.10682385 0.62325668 0.18051900 0.18819443 0.13636659 0.63128656 0.18819443 0.36363341 0.81948100 0.81180557 0.86363341 0.36871344 0.81180557 0.63636659 0.54834724 0.88111493 0.16662525 0.57053783 0.88111493 0.33337475 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0.26369020 0.80937753 0.69405825 0.92693226 0.80937753 0.80594175 0.67821838 0.50755531 0.29710218 0.81422631 0.50755531 0.20289782 0.32178162 0.49244469 0.70289782 0.18577369 0.49244469 0.79710218 0.29139298 0.27019616 0.29952489 0.43841086 0.27019616 0.20047511 0.70860702 0.72980384 0.70047511 0.56158914 0.72980384 0.79952489 0.06936963 0.44454857 0.26778327 0.48608180 0.44454857 0.23221673 -0.06936963 0.55545143 0.73221673 0.51391820 0.55545143 0.76778327 0.00782445 0.65481150 0.16076518 0.33736405 0.65481150 0.33923482 -0.00782445 0.34518850 0.83923482 0.66263595 0.34518850 0.66076518 0.78948455 0.09794176 0.15713974 0.11257369 0.09794176 0.34286026 0.21051545 0.90205824 0.84286026 0.88742631 0.90205824 0.65713974 M6_341_800_D2_0.05_e4_accurate 1 10.119548 0.000000 0.024281 5.059774 3.636150 0.012141 -3.699216 0.000000 24.223562 Mg S O H 4 4 40 48 Direct configuration= 17 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05798235 0.88403530 0.25000000 0.94201765 0.11596470 0.75000000 0.42258792 0.89354007 0.12323427 0.68387201 0.89354007 0.37676573 0.57741208 0.10645993 0.87676573 0.31612799 0.10645993 0.62323427 0.18215694 0.18639091 0.13635673 0.63145214 0.18639091 0.36364327 0.81784306 0.81360909 0.86364327 0.36854786 0.81360909 0.63635673 0.54780382 0.88089870 0.16657229 0.57129748 0.88089870 0.33342771 0.45219618 0.11910130 0.83342771 0.42870252 0.11910130 0.66657229 0.42246034 0.97815632 0.06836345 0.59938334 0.97815632 0.43163655 0.57753966 0.02184368 0.93163655 0.40061666 0.02184368 0.56836345 0.53355113 0.53164705 0.11895712 0.93480182 0.53164705 0.38104288 0.46644887 0.46835295 0.88104288 0.06519818 0.46835295 0.61895712 0.87481111 0.42935628 0.04582138 0.69583262 0.42935628 0.45417862 0.12518889 0.57064372 0.95417862 0.30416738 0.57064372 0.54582138 0.20485983 0.66114439 0.06796942 0.13399578 0.66114439 0.43203058 0.79514017 0.33885561 0.93203058 0.86600422 0.33885561 0.56796942 0.76767350 0.09505791 0.02167295 0.13726859 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0.09894811 0.34309878 0.21102208 0.90105189 0.84309878 0.88792603 0.90105189 0.65690122 M6_341_800_D2_0.05_e4_accurate 1 10.122102 0.000000 0.025462 5.061051 3.637404 0.012731 -3.697336 0.000000 24.228611 Mg S O H 4 4 40 48 Direct configuration= 18 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05789109 0.88421782 0.25000000 0.94210891 0.11578218 0.75000000 0.42263203 0.89347978 0.12323798 0.68388818 0.89347978 0.37676202 0.57736797 0.10652022 0.87676202 0.31611182 0.10652022 0.62323798 0.18188567 0.18668967 0.13635833 0.63142466 0.18668967 0.36364167 0.81811433 0.81331033 0.86364167 0.36857534 0.81331033 0.63635833 0.54789381 0.88093452 0.16658109 0.57117168 0.88093452 0.33341891 0.45210619 0.11906548 0.83341891 0.42882832 0.11906548 0.66658109 0.42248181 0.97815145 0.06832942 0.59936674 0.97815145 0.43167058 0.57751819 0.02184855 0.93167058 0.40063326 0.02184855 0.56832942 0.53366014 0.53130734 0.11896429 0.93503252 0.53130734 0.38103571 0.46633986 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0.73152379 0.70019154 0.56114166 0.73152379 0.79980846 0.06964705 0.44425032 0.26775710 0.48610263 0.44425032 0.23224290 -0.06964705 0.55574968 0.73224290 0.51389737 0.55574968 0.76775710 0.00802880 0.65411860 0.16052967 0.33785259 0.65411860 0.33947033 -0.00802880 0.34588140 0.83947033 0.66214741 0.34588140 0.66052967 0.78906191 0.09878141 0.15694070 0.11215669 0.09878141 0.34305930 0.21093809 0.90121859 0.84305930 0.88784331 0.90121859 0.65694070 M6_341_800_D2_0.05_e4_accurate 1 10.106091 0.000000 0.014833 5.053046 3.628403 0.007417 -3.716837 0.000000 24.192143 Mg S O H 4 4 40 48 Direct configuration= 19 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.50000000 0.05844722 0.88310555 0.25000000 0.94155278 0.11689445 0.75000000 0.42268282 0.89387342 0.12313168 0.68344377 0.89387342 0.37686832 0.57731718 0.10612658 0.87686832 0.31655623 0.10612658 0.62313168 0.18206968 0.18668856 0.13640556 0.63124176 0.18668856 0.36359444 0.81793032 0.81331144 0.86359444 0.36875824 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0.34687193 0.84021943 0.66124163 0.34687193 0.65978057 0.78929531 0.09869146 0.15651617 0.11201323 0.09869146 0.34348383 0.21070469 0.90130854 0.84348383 0.88798677 0.90130854 0.65651617 M6_341_800_D2_0.05_e4_accurate 1 10.073703 0.000000 -0.007680 5.036852 3.610034 -0.003840 -3.758709 0.000000 24.119964 Mg S O H 4 4 40 48 Direct configuration= 21 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05958235 0.88083529 0.25000000 0.94041765 0.11916471 0.75000000 0.42282793 0.89443382 0.12299438 0.68273825 0.89443382 0.37700562 0.57717207 0.10556618 0.87700562 0.31726175 0.10556618 0.62299438 0.18207920 0.18719460 0.13650065 0.63072619 0.18719460 0.36349935 0.81792080 0.81280540 0.86349935 0.36927381 0.81280540 0.63650065 0.54801370 0.88033162 0.16711363 0.57165468 0.88033162 0.33288637 0.45198630 0.11966838 0.83288637 0.42834532 0.11966838 0.66711363 0.42181715 0.97956381 0.06838953 0.59861905 0.97956381 0.43161047 0.57818285 0.02043619 0.93161047 0.40138095 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0.48868857 0.79810153 0.29220564 0.26887623 0.30030755 0.43891813 0.26887623 0.19969245 0.70779436 0.73112377 0.69969245 0.56108187 0.73112377 0.80030755 0.07033967 0.44096614 0.26744833 0.48869419 0.44096614 0.23255167 -0.07033967 0.55903386 0.73255167 0.51130581 0.55903386 0.76744833 0.00808326 0.65303678 0.15963404 0.33887996 0.65303678 0.34036596 -0.00808326 0.34696322 0.84036596 0.66112004 0.34696322 0.65963404 0.78926337 0.09881259 0.15641272 0.11192404 0.09881259 0.34358728 0.21073663 0.90118741 0.84358728 0.88807596 0.90118741 0.65641272 M6_341_800_D2_0.05_e4_accurate 1 10.052786 0.000000 -0.024603 5.026393 3.597795 -0.012301 -3.791457 0.000000 24.077098 Mg S O H 4 4 40 48 Direct configuration= 22 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06033353 0.87933294 0.25000000 0.93966647 0.12066706 0.75000000 0.42302323 0.89423556 0.12308906 0.68274122 0.89423556 0.37691094 0.57697677 0.10576444 0.87691094 0.31725878 0.10576444 0.62308906 0.18122854 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0.26702423 0.49240262 0.43588989 0.23297577 -0.07170749 0.56411011 0.73297577 0.50759738 0.56411011 0.76702423 0.00802453 0.65197347 0.15853505 0.34000200 0.65197347 0.34146495 -0.00802453 0.34802653 0.84146495 0.65999800 0.34802653 0.65853505 0.78893038 0.09988140 0.15564449 0.11118821 0.09988140 0.34435551 0.21106962 0.90011860 0.84435551 0.88881179 0.90011860 0.65564449 M6_341_800_D2_0.05_e4_accurate 1 10.024432 0.000000 -0.046240 5.012216 3.583145 -0.023120 -3.832766 0.000000 24.009619 Mg S O H 4 4 40 48 Direct configuration= 27 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.06071161 0.87857678 0.25000000 0.93928839 0.12142322 0.75000000 0.42277470 0.89439133 0.12316386 0.68283398 0.89439133 0.37683614 0.57722530 0.10560867 0.87683614 0.31716602 0.10560867 0.62316386 0.17939241 0.19175079 0.13649068 0.62885680 0.19175079 0.36350932 0.82060759 0.80824921 0.86350932 0.37114320 0.80824921 0.63649068 0.54986432 0.87920526 0.16801072 0.57093042 0.87920526 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0.19166227 0.26916186 0.80059141 0.69166227 0.93024673 0.80059141 0.80833773 0.67627713 0.51384649 0.29891373 0.80987639 0.51384649 0.20108627 0.32372287 0.48615351 0.70108627 0.19012361 0.48615351 0.79891373 0.29406160 0.26495747 0.30126290 0.44098093 0.26495747 0.19873710 0.70593840 0.73504253 0.69873710 0.55901907 0.73504253 0.80126290 0.07185326 0.43544954 0.26697032 0.49269720 0.43544954 0.23302968 -0.07185326 0.56455046 0.73302968 0.50730280 0.56455046 0.76697032 0.00806239 0.65183061 0.15848693 0.34010700 0.65183061 0.34151307 -0.00806239 0.34816939 0.84151307 0.65989300 0.34816939 0.65848693 0.78880452 0.10012578 0.15559484 0.11106970 0.10012578 0.34440516 0.21119548 0.89987422 0.84440516 0.88893030 0.89987422 0.65559484 M6_341_800_D2_0.05_e4_accurate 1 10.020027 0.000000 -0.048348 5.010014 3.583745 -0.024174 -3.836201 0.000000 23.994361 Mg S O H 4 4 40 48 Direct configuration= 28 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05979980 0.88040040 0.25000000 0.94020020 0.11959960 0.75000000 0.42263519 0.89408432 0.12328442 0.68328049 0.89408432 0.37671558 0.57736481 0.10591568 0.87671558 0.31671951 0.10591568 0.62328442 0.17860851 0.19287712 0.13626476 0.62851438 0.19287712 0.36373524 0.82139149 0.80712288 0.86373524 0.37148562 0.80712288 0.63626476 0.55016122 0.87907357 0.16789634 0.57076521 0.87907357 0.33210366 0.44983878 0.12092643 0.83210366 0.42923479 0.12092643 0.66789634 0.42099545 0.98240693 0.06828042 0.59659761 0.98240693 0.43171958 0.57900455 0.01759307 0.93171958 0.40340239 0.01759307 0.56828042 0.53604687 0.52546346 0.11804619 0.93848968 0.52546346 0.38195381 0.46395313 0.47453654 0.88195381 0.06151032 0.47453654 0.61804619 0.87182920 0.43793465 0.04633476 0.69023616 0.43793465 0.45366524 0.12817080 0.56206535 0.95366524 0.30976384 0.56206535 0.54633476 0.20821116 0.65659836 0.06854632 0.13519048 0.65659836 0.43145368 0.79178884 0.34340164 0.93145368 0.86480952 0.34340164 0.56854632 0.76031205 0.10383647 0.02165475 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0.93282079 0.38789626 0.59056129 0.65992150 0.27491342 0.05167470 0.06516508 0.27491342 0.44832530 0.34007850 0.72508658 0.94832530 0.93483492 0.72508658 0.55167470 0.69616682 0.06176121 -0.00361230 0.24207197 0.06176121 0.50361230 0.30383318 0.93823879 0.00361230 0.75792803 0.93823879 0.49638770 0.73019075 0.20035594 0.30840357 0.06945331 0.20035594 0.19159643 0.26980925 0.79964406 0.69159643 0.93054669 0.79964406 0.80840357 0.67551331 0.51450948 0.29889265 0.80997722 0.51450948 0.20110735 0.32448669 0.48549052 0.70110735 0.19002278 0.48549052 0.79889265 0.29386138 0.26458699 0.30132340 0.44155163 0.26458699 0.19867660 0.70613862 0.73541301 0.69867660 0.55844837 0.73541301 0.80132340 0.07229048 0.43412856 0.26680856 0.49358096 0.43412856 0.23319144 -0.07229048 0.56587144 0.73319144 0.50641904 0.56587144 0.76680856 0.00817590 0.65140207 0.15834256 0.34042203 0.65140207 0.34165744 -0.00817590 0.34859793 0.84165744 0.65957797 0.34859793 0.65834256 0.78842691 0.10085887 0.15544588 0.11071422 0.10085887 0.34455412 0.21157309 0.89914113 0.84455412 0.88928578 0.89914113 0.65544588 M6_341_800_D2_0.05_e4_accurate 1 10.018036 0.000000 -0.049301 5.009018 3.584016 -0.024650 -3.837754 0.000000 23.987465 Mg S O H 4 4 40 48 Direct configuration= 29 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05938772 0.88122456 0.25000000 0.94061228 0.11877544 0.75000000 0.42257210 0.89394558 0.12333893 0.68348233 0.89394558 0.37666107 0.57742790 0.10605442 0.87666107 0.31651767 0.10605442 0.62333893 0.17825411 0.19338614 0.13616257 0.62835975 0.19338614 0.36383743 0.82174589 0.80661386 0.86383743 0.37164025 0.80661386 0.63616257 0.55029544 0.87901405 0.16784462 0.57069051 0.87901405 0.33215538 0.44970456 0.12098595 0.83215538 0.42930949 0.12098595 0.66784462 0.42099344 0.98242272 0.06838764 0.59658384 0.98242272 0.43161236 0.57900656 0.01757728 0.93161236 0.40341616 0.01757728 0.56838764 0.53629737 0.52504700 0.11798921 0.93865563 0.52504700 0.38201079 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0.71093245 0.64526952 0.05594856 0.64379802 0.64526952 0.44405144 0.28906755 0.35473048 0.94405144 0.35620198 0.35473048 0.55594856 0.27907214 0.41623685 0.06683548 0.30469100 0.41623685 0.43316452 0.72092786 0.58376315 0.93316452 0.69530900 0.58376315 0.56683548 0.32117376 0.61121066 0.09059081 0.06761558 0.61121066 0.40940919 0.67882624 0.38878934 0.90940919 0.93238442 0.38878934 0.59059081 0.65975886 0.27493962 0.05175074 0.06530152 0.27493962 0.44824926 0.34024114 0.72506038 0.94824926 0.93469848 0.72506038 0.55175074 0.69588656 0.06200397 -0.00361946 0.24210947 0.06200397 0.50361946 0.30411344 0.93799603 0.00361946 0.75789053 0.93799603 0.49638054 0.72989814 0.20078408 0.30843334 0.06931778 0.20078408 0.19156666 0.27010186 0.79921592 0.69156666 0.93068222 0.79921592 0.80843334 0.67516798 0.51480910 0.29888310 0.81002292 0.51480910 0.20111690 0.32483202 0.48519090 0.70111690 0.18997708 0.48519090 0.79888310 0.29377079 0.26441956 0.30135075 0.44180965 0.26441956 0.19864925 0.70622921 0.73558044 0.69864925 0.55819035 0.73558044 0.80135075 0.07248797 0.43353157 0.26673539 0.49398047 0.43353157 0.23326461 -0.07248797 0.56646843 0.73326461 0.50601953 0.56646843 0.76673539 0.00822714 0.65120839 0.15827726 0.34056447 0.65120839 0.34172274 -0.00822714 0.34879161 0.84172274 0.65943553 0.34879161 0.65827726 0.78825622 0.10119018 0.15537850 0.11055361 0.10119018 0.34462150 0.21174378 0.89880982 0.84462150 0.88944639 0.89880982 0.65537850 M6_341_800_D2_0.05_e4_accurate 1 10.015886 0.000000 -0.049943 5.007943 3.584603 -0.024972 -3.838469 0.000000 23.987234 Mg S O H 4 4 40 48 Direct configuration= 30 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05893717 0.88212566 0.25000000 0.94106283 0.11787434 0.75000000 0.42257648 0.89391397 0.12331294 0.68350955 0.89391397 0.37668706 0.57742352 0.10608603 0.87668706 0.31649045 0.10608603 0.62331294 0.17814137 0.19336019 0.13609131 0.62849845 0.19336019 0.36390869 0.82185863 0.80663981 0.86390869 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0.75756560 0.93774534 0.49631054 0.72955499 0.20107222 0.30852042 0.06937280 0.20107222 0.19147958 0.27044501 0.79892778 0.69147958 0.93062720 0.79892778 0.80852042 0.67452096 0.51572012 0.29888923 0.80975892 0.51572012 0.20111077 0.32547904 0.48427988 0.70111077 0.19024108 0.48427988 0.79888923 0.29350793 0.26438425 0.30136392 0.44210781 0.26438425 0.19863608 0.70649207 0.73561575 0.69863608 0.55789219 0.73561575 0.80136392 0.07286425 0.43284819 0.26665053 0.49428756 0.43284819 0.23334947 -0.07286425 0.56715181 0.73334947 0.50571244 0.56715181 0.76665053 0.00813832 0.65129557 0.15819736 0.34056611 0.65129557 0.34180264 -0.00813832 0.34870443 0.84180264 0.65943389 0.34870443 0.65819736 0.78802413 0.10156497 0.15526332 0.11041090 0.10156497 0.34473668 0.21197587 0.89843503 0.84473668 0.88958910 0.89843503 0.65526332 M6_341_800_D2_0.05_e4_accurate 1 10.015127 0.000000 -0.050170 5.007564 3.584810 -0.025085 -3.838722 0.000000 23.987153 Mg S O H 4 4 40 48 Direct configuration= 31 0.00000000 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0.34867367 0.84183083 0.65943330 0.34867367 0.65816917 0.78794224 0.10169720 0.15522267 0.11036056 0.10169720 0.34477733 0.21205776 0.89830280 0.84477733 0.88963944 0.89830280 0.65522267 M6_341_800_D2_0.05_e4_accurate 1 10.013741 0.000000 -0.050885 5.006871 3.585440 -0.025442 -3.839874 0.000000 23.993041 Mg S O H 4 4 40 48 Direct configuration= 32 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05863312 0.88273377 0.25000000 0.94136688 0.11726623 0.75000000 0.42261264 0.89389975 0.12324809 0.68348761 0.89389975 0.37675191 0.57738736 0.10610025 0.87675191 0.31651239 0.10610025 0.62324809 0.17830878 0.19276100 0.13606758 0.62893023 0.19276100 0.36393242 0.82169122 0.80723900 0.86393242 0.37106977 0.80723900 0.63606758 0.55025122 0.87886359 0.16781917 0.57088519 0.87886359 0.33218083 0.44974878 0.12113641 0.83218083 0.42911481 0.12113641 0.66781917 0.42106298 0.98241876 0.06842564 0.59651826 0.98241876 0.43157436 0.57893702 0.01758124 0.93157436 0.40348174 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0.48341432 0.79885925 0.29318157 0.26436794 0.30137369 0.44245049 0.26436794 0.19862631 0.70681843 0.73563206 0.69862631 0.55754951 0.73563206 0.80137369 0.07324153 0.43202871 0.26653234 0.49472976 0.43202871 0.23346766 -0.07324153 0.56797129 0.73346766 0.50527024 0.56797129 0.76653234 0.00795044 0.65157051 0.15809354 0.34047906 0.65157051 0.34190646 -0.00795044 0.34842949 0.84190646 0.65952094 0.34842949 0.65809354 0.78792272 0.10164644 0.15514000 0.11043084 0.10164644 0.34486000 0.21207728 0.89835356 0.84486000 0.88956916 0.89835356 0.65514000 M6_341_800_D2_0.05_e4_accurate 1 10.011381 0.000000 -0.052102 5.005691 3.586512 -0.026051 -3.841836 0.000000 24.003064 Mg S O H 4 4 40 48 Direct configuration= 33 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05838616 0.88322768 0.25000000 0.94161384 0.11677232 0.75000000 0.42267157 0.89389451 0.12315332 0.68343392 0.89389451 0.37684668 0.57732843 0.10610549 0.87684668 0.31656608 0.10610549 0.62315332 0.17866140 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0.06330539 -0.00369154 0.24252624 0.06330539 0.50369154 0.30583163 0.93669461 0.00369154 0.75747376 0.93669461 0.49630846 0.72890909 0.20163287 0.30865244 0.06945804 0.20163287 0.19134756 0.27109091 0.79836713 0.69134756 0.93054196 0.79836713 0.80865244 0.67302270 0.51751184 0.29880453 0.80946547 0.51751184 0.20119547 0.32697730 0.48248816 0.70119547 0.19053453 0.48248816 0.79880453 0.29278387 0.26436138 0.30138240 0.44285475 0.26436138 0.19861760 0.70721613 0.73563862 0.69861760 0.55714525 0.73563862 0.80138240 0.07365767 0.43104431 0.26638215 0.49529802 0.43104431 0.23361785 -0.07365767 0.56895569 0.73361785 0.50470198 0.56895569 0.76638215 0.00768399 0.65198610 0.15796483 0.34032991 0.65198610 0.34203517 -0.00768399 0.34801390 0.84203517 0.65967009 0.34801390 0.65796483 0.78788948 0.10156004 0.15499928 0.11055049 0.10156004 0.34500072 0.21211052 0.89843996 0.84500072 0.88944951 0.89843996 0.65499928 M6_341_800_D2_0.05_e4_accurate 1 10.009975 0.000000 -0.051439 5.004987 3.587261 -0.025720 -3.839683 0.000000 24.007405 Mg S O H 4 4 40 48 Direct configuration= 34 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05842363 0.88315274 0.25000000 0.94157637 0.11684726 0.75000000 0.42265841 0.89405370 0.12314661 0.68328789 0.89405370 0.37685339 0.57734159 0.10594630 0.87685339 0.31671211 0.10594630 0.62314661 0.17892175 0.19109805 0.13607711 0.62998020 0.19109805 0.36392289 0.82107825 0.80890195 0.86392289 0.37001980 0.80890195 0.63607711 0.54999054 0.87888119 0.16787351 0.57112827 0.87888119 0.33212649 0.45000946 0.12111881 0.83212649 0.42887173 0.12111881 0.66787351 0.42116479 0.98247179 0.06823814 0.59636342 0.98247179 0.43176186 0.57883521 0.01752821 0.93176186 0.40363658 0.01752821 0.56823814 0.53588125 0.52599922 0.11817955 0.93811953 0.52599922 0.38182045 0.46411875 0.47400078 0.88182045 0.06188047 0.47400078 0.61817955 0.87080520 0.43993692 0.04636930 0.68925788 0.43993692 0.45363070 0.12919480 0.56006308 0.95363070 0.31074212 0.56006308 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0.76627001 0.00742104 0.65247763 0.15789390 0.34010133 0.65247763 0.34210610 -0.00742104 0.34752237 0.84210610 0.65989867 0.34752237 0.65789390 0.78787634 0.10149116 0.15490663 0.11063250 0.10149116 0.34509337 0.21212366 0.89850884 0.84509337 0.88936750 0.89850884 0.65490663 M6_341_800_D2_0.05_e4_accurate 1 10.009427 0.000000 -0.051181 5.004713 3.587553 -0.025591 -3.838845 0.000000 24.009095 Mg S O H 4 4 40 48 Direct configuration= 35 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05843822 0.88312355 0.25000000 0.94156178 0.11687645 0.75000000 0.42265330 0.89411569 0.12314400 0.68323102 0.89411569 0.37685600 0.57734670 0.10588431 0.87685600 0.31676898 0.10588431 0.62314400 0.17902312 0.19084154 0.13607989 0.63013534 0.19084154 0.36392011 0.82097688 0.80915846 0.86392011 0.36986466 0.80915846 0.63607989 0.54993733 0.87891314 0.16787991 0.57114953 0.87891314 0.33212009 0.45006267 0.12108686 0.83212009 0.42885047 0.12108686 0.66787991 0.42118751 0.98246651 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0.65482683 M6_341_800_D2_0.05_e4_accurate 1 10.002839 0.000000 -0.048183 5.001420 3.590554 -0.024092 -3.829145 0.000000 24.005719 Mg S O H 4 4 40 48 Direct configuration= 37 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05918816 0.88162369 0.25000000 0.94081184 0.11837631 0.75000000 0.42289048 0.89358061 0.12316416 0.68352891 0.89358061 0.37683584 0.57710952 0.10641939 0.87683584 0.31647109 0.10641939 0.62316416 0.17908286 0.19042789 0.13607939 0.63048925 0.19042789 0.36392061 0.82091714 0.80957211 0.86392061 0.36951075 0.80957211 0.63607939 0.54953750 0.87979642 0.16788464 0.57066608 0.87979642 0.33211536 0.45046250 0.12020358 0.83211536 0.42933392 0.12020358 0.66788464 0.42137161 0.98210354 0.06819262 0.59652485 0.98210354 0.43180738 0.57862839 0.01789646 0.93180738 0.40347515 0.01789646 0.56819262 0.53589391 0.52587178 0.11815448 0.93823431 0.52587178 0.38184552 0.46410609 0.47412822 0.88184552 0.06176569 0.47412822 0.61815448 0.87024611 0.44082420 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0.26598707 0.49637553 0.42940591 0.23401293 -0.07421856 0.57059409 0.73401293 0.50362447 0.57059409 0.76598707 0.00681059 0.65364583 0.15769130 0.33954358 0.65364583 0.34230870 -0.00681059 0.34635417 0.84230870 0.66045642 0.34635417 0.65769130 0.78790655 0.10129576 0.15469570 0.11079769 0.10129576 0.34530430 0.21209345 0.89870424 0.84530430 0.88920231 0.89870424 0.65469570 M6_341_800_D2_0.05_e4_accurate 1 10.001832 0.000000 -0.047503 5.000916 3.591008 -0.023752 -3.827133 0.000000 24.004658 Mg S O H 4 4 40 48 Direct configuration= 38 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.50000000 0.05930750 0.88138499 0.25000000 0.94069250 0.11861501 0.75000000 0.42289341 0.89355181 0.12316660 0.68355478 0.89355181 0.37683340 0.57710659 0.10644819 0.87683340 0.31644522 0.10644819 0.62316660 0.17909426 0.19036672 0.13607698 0.63053902 0.19036672 0.36392302 0.82090574 0.80963328 0.86392302 0.36946098 0.80963328 0.63607698 0.54947917 0.87993642 0.16788398 0.57058441 0.87993642 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