M6_341_700_D2_0.05_e4_accrate 1 9.975000 0.000000 0.000000 4.987500 3.593000 0.000000 -3.704136 0.000000 23.982633 Mg S O H 4 4 40 48 Direct configuration= 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.06104000 0.87792000 0.25000000 0.93896000 0.12208000 0.75000000 0.42263000 0.89284000 0.12308000 0.68453000 0.89284000 0.37692000 0.57737000 0.10716000 0.87692000 0.31547000 0.10716000 0.62308000 0.18182000 0.18668000 0.13601000 0.63150000 0.18668000 0.36399000 0.81818000 0.81332000 0.86399000 0.36850000 0.81332000 0.63601000 0.54714000 0.88252000 0.16642000 0.57034000 0.88252000 0.33358000 0.45286000 0.11748000 0.83358000 0.42966000 0.11748000 0.66642000 0.42171000 0.97732000 0.06833000 0.60097000 0.97732000 0.43167000 0.57829000 0.02268000 0.93167000 0.39903000 0.02268000 0.56833000 0.53480000 0.52966000 0.11916000 0.93554000 0.52966000 0.38084000 0.46520000 0.47034000 0.88084000 0.06446000 0.47034000 0.61916000 0.87147000 0.43180000 0.04683000 0.69673000 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0.91000000 0.56000000 0.72850000 0.53000000 0.56000000 0.77150000 0.99300000 0.69000000 0.16270000 0.31700000 0.69000000 0.33730000 0.00700000 0.31000000 0.83730000 0.68300000 0.31000000 0.66270000 0.80700000 0.06600000 0.15920000 0.12700000 0.06600000 0.34080000 0.19300000 0.93400000 0.84080000 0.87300000 0.93400000 0.65920000 M6_341_700_D2_0.05_e4_accrate 1 11.156496 0.000000 0.320322 5.578248 4.090445 0.160161 -3.372734 0.000000 26.078168 Mg S O H 4 4 40 48 Direct configuration= 2 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05952212 0.88095576 0.25000000 0.94047788 0.11904424 0.75000000 0.42108525 0.89655732 0.12221460 0.68235743 0.89655732 0.37778540 0.57891475 0.10344268 0.87778540 0.31764257 0.10344268 0.62221460 0.17266276 0.19727118 0.13671846 0.63006607 0.19727118 0.36328154 0.82733724 0.80272882 0.86328154 0.36993393 0.80272882 0.63671846 0.55288016 0.88139355 0.16832770 0.56572628 0.88139355 0.33167230 0.44711984 0.11860645 0.83167230 0.43427372 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0.92541697 0.29079341 0.07186896 0.07458303 0.79079341 0.85354802 0.07458303 0.70920659 0.01964889 0.34085183 0.09623182 0.63949928 0.34085183 0.40376818 -0.01964889 0.65914817 0.90376818 0.36050072 0.65914817 0.59623182 0.57428467 0.83774494 0.06556740 0.58797039 0.83774494 0.43443260 0.42571533 0.16225506 0.93443260 0.41202961 0.16225506 0.56556740 0.34557008 0.21490904 0.06790849 0.43952088 0.21490904 0.43209151 0.65442992 0.78509096 0.93209151 0.56047912 0.78509096 0.56790849 0.36136117 0.60827674 0.10037141 0.03036209 0.60827674 0.39962859 0.63863883 0.39172326 0.89962859 0.96963791 0.39172326 0.60037141 0.59203397 0.40119995 0.07251263 0.00676608 0.40119995 0.42748737 0.40796603 0.59880005 0.92748737 0.99323392 0.59880005 0.57251263 0.66095358 0.01907725 -0.02147006 0.31996916 0.01907725 0.52147006 0.33904642 0.98092275 0.02147006 0.68003084 0.98092275 0.47852994 0.72630995 0.10723897 0.32988885 0.16645108 0.10723897 0.17011115 0.27369005 0.89276103 0.67011115 0.83354892 0.89276103 0.82988885 0.63987145 0.63135470 0.30610515 0.72877384 0.63135470 0.19389485 0.36012855 0.36864530 0.69389485 0.27122616 0.36864530 0.80610515 0.40772584 0.09340261 0.31423626 0.49887155 0.09340261 0.18576374 0.59227416 0.90659739 0.68576374 0.50112845 0.90659739 0.81423626 -0.00693414 0.38287915 0.25536121 0.62405499 0.38287915 0.24463879 0.00693414 0.61712085 0.74463879 0.37594501 0.61712085 0.75536121 0.06648401 0.50371784 0.14697626 0.42979815 0.50371784 0.35302374 -0.06648401 0.49628216 0.85302374 0.57020185 0.49628216 0.64697626 0.72335896 0.20705965 0.14457757 0.06958139 0.20705965 0.35542243 0.27664104 0.79294035 0.85542243 0.93041861 0.79294035 0.64457757 M6_341_700_D2_0.05_e4_accrate 1 10.835590 0.000000 0.233319 5.417795 3.955334 0.116660 -3.462746 0.000000 25.509000 Mg S O H 4 4 40 48 Direct configuration= 3 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05988425 0.88023149 0.25000000 0.94011575 0.11976851 0.75000000 0.42144009 0.89567044 0.12243185 0.68288946 0.89567044 0.37756815 0.57855991 0.10432956 0.87756815 0.31711054 0.10432956 0.62243185 0.17487084 0.19474435 0.13652990 0.63038481 0.19474435 0.36347010 0.82512916 0.80525565 0.86347010 0.36961519 0.80525565 0.63652990 0.55152112 0.88166230 0.16786623 0.56681658 0.88166230 0.33213377 0.44847888 0.11833770 0.83213377 0.43318342 0.11833770 0.66786623 0.42201438 0.97874625 0.06715968 0.59923937 0.97874625 0.43284032 0.57798562 0.02125375 0.93284032 0.40076063 0.02125375 0.56715968 0.53829383 0.51789381 0.11914798 0.94381237 0.51789381 0.38085202 0.46170617 0.48210619 0.88085202 0.05618763 0.48210619 0.61914798 0.94877979 0.29037381 0.02372111 0.76084640 0.29037381 0.47627889 0.05122021 0.70962619 0.97627889 0.23915360 0.70962619 0.52372111 0.11173075 0.83799052 0.05737392 0.05027873 0.83799052 0.44262608 0.88826925 0.16200948 0.94262608 0.94972127 0.16200948 0.55737392 0.86179813 0.02159467 0.01820474 0.11660720 0.02159467 0.48179526 0.13820187 -0.02159467 0.98179526 0.88339280 -0.02159467 0.51820474 0.78197990 0.25226653 0.25416911 0.96575356 0.25226653 0.24583089 0.21802010 0.74773347 0.74583089 0.03424644 0.74773347 0.75416911 0.10722614 0.68244386 0.27932227 0.21033000 0.68244386 0.22067773 0.89277386 0.31755614 0.72067773 0.78967000 0.31755614 0.77932227 0.92603509 0.91482003 0.20182223 0.15914488 0.91482003 0.29817777 0.07396491 0.08517997 0.79817777 0.84085512 0.08517997 0.70182223 0.00294816 0.35210038 0.09101455 0.64495145 0.35210038 0.40898545 -0.00294816 0.64789962 0.90898545 0.35504855 0.64789962 0.59101455 0.61582169 0.78197837 0.06295995 0.60219994 0.78197837 0.43704005 0.38417831 0.21802163 0.93704005 0.39780006 0.21802163 0.56295995 0.32865378 0.27195105 0.06781378 0.39939516 0.27195105 0.43218622 0.67134622 0.72804895 0.93218622 0.60060484 0.72804895 0.56781378 0.34721359 0.61059650 0.09714101 0.04218991 0.61059650 0.40285899 0.65278641 0.38940350 0.90285899 0.95781009 0.38940350 0.59714101 0.61320701 0.36417255 0.06575762 0.02262045 0.36417255 0.43424238 0.38679299 0.63582745 0.93424238 0.97737955 0.63582745 0.56575762 0.67281242 0.02979486 -0.01611884 0.29739272 0.02979486 0.51611884 0.32718758 0.97020514 0.01611884 0.70260728 0.97020514 0.48388116 0.72898620 0.13223272 0.32291113 0.13878108 0.13223272 0.17708887 0.27101380 0.86776728 0.67708887 0.86121892 0.86776728 0.82291113 0.65068394 0.59476754 0.30359800 0.75454853 0.59476754 0.19640200 0.34931606 0.40523246 0.69640200 0.24545147 0.40523246 0.80359800 0.37356913 0.14269235 0.30974801 0.48373852 0.14269235 0.19025199 0.62643087 0.85730765 0.69025199 0.51626148 0.85730765 0.80974801 0.01637918 0.39650697 0.25902237 0.58711386 0.39650697 0.24097763 -0.01637918 0.60349303 0.74097763 0.41288614 0.60349303 0.75902237 0.04878875 0.54816080 0.15084820 0.40305045 0.54816080 0.34915180 -0.04878875 0.45183920 0.84915180 0.59694955 0.45183920 0.65084820 0.74314444 0.17340582 0.14819368 0.08344975 0.17340582 0.35180632 0.25685556 0.82659418 0.85180632 0.91655025 0.82659418 0.64819368 M6_341_700_D2_0.05_e4_accrate 1 10.656130 0.000000 0.184665 5.328065 3.879776 0.092332 -3.513083 0.000000 25.190704 Mg S O H 4 4 40 48 Direct configuration= 4 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06009369 0.87981262 0.25000000 0.93990631 0.12018738 0.75000000 0.42164736 0.89515754 0.12255588 0.68319511 0.89515754 0.37744412 0.57835264 0.10484246 0.87744412 0.31680489 0.10484246 0.62255588 0.17614436 0.19328299 0.13642376 0.63057265 0.19328299 0.36357624 0.82385564 0.80671701 0.86357624 0.36942735 0.80671701 0.63642376 0.55073359 0.88181773 0.16760030 0.56744868 0.88181773 0.33239970 0.44926641 0.11818227 0.83239970 0.43255132 0.11818227 0.66760030 0.42194244 0.97848780 0.06738512 0.59956976 0.97848780 0.43261488 0.57805756 0.02151220 0.93261488 0.40043024 0.02151220 0.56738512 0.53766715 0.52002598 0.11914447 0.94230688 0.52002598 0.38085553 0.46233285 0.47997402 0.88085553 0.05769312 0.47997402 0.61914447 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0.02983390 0.40438841 0.26116794 0.56577769 0.40438841 0.23883206 -0.02983390 0.59561159 0.73883206 0.43422231 0.59561159 0.76116794 0.03857933 0.57386370 0.15306945 0.38755697 0.57386370 0.34693055 -0.03857933 0.42613630 0.84693055 0.61244303 0.42613630 0.65306945 0.75461233 0.15394264 0.15026594 0.09144503 0.15394264 0.34973406 0.24538767 0.84605736 0.84973406 0.90855497 0.84605736 0.65026594 M6_341_700_D2_0.05_e4_accrate 1 10.315565 0.000000 0.092332 5.157782 3.736388 0.046166 -3.608610 0.000000 24.586668 Mg S O H 4 4 40 48 Direct configuration= 5 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06049888 0.87900225 0.25000000 0.93950112 0.12099775 0.75000000 0.42205062 0.89416522 0.12279405 0.68378416 0.89416522 0.37720595 0.57794938 0.10583478 0.87720595 0.31621584 0.10583478 0.62279405 0.17860431 0.19045576 0.13622167 0.63093994 0.19045576 0.36377833 0.82139569 0.80954424 0.86377833 0.36906006 0.80954424 0.63622167 0.54920826 0.88211842 0.16708685 0.56867332 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0.11487282 0.09673783 0.34369716 0.21161065 0.90326217 0.84369716 0.88512718 0.90326217 0.65630284 M6_341_700_D2_0.05_e4_accrate 1 10.060141 0.000000 0.023083 5.030071 3.628847 0.011542 -3.680254 0.000000 24.133642 Mg S O H 4 4 40 48 Direct configuration= 7 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06081649 0.87836703 0.25000000 0.93918351 0.12163297 0.75000000 0.42237082 0.89338739 0.12297752 0.68424179 0.89338739 0.37702248 0.57762918 0.10661261 0.87702248 0.31575821 0.10661261 0.62297752 0.18052557 0.18823959 0.13606911 0.63123483 0.18823959 0.36393089 0.81947443 0.81176041 0.86393089 0.36876517 0.81176041 0.63606911 0.54800948 0.88235413 0.16668628 0.56963640 0.88235413 0.33331372 0.45199052 0.11764587 0.83331372 0.43036360 0.11764587 0.66668628 0.42171055 0.97759583 0.06815011 0.60069362 0.97759583 0.43184989 0.57828945 0.02240417 0.93184989 0.39930638 0.02240417 0.56815011 0.53549806 0.52738449 0.11913790 0.93711745 0.52738449 0.38086210 0.46450194 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0.73042233 0.70169268 0.55505065 0.73042233 0.79830732 0.07615716 0.43158872 0.26868543 0.49225412 0.43158872 0.23131457 -0.07615716 0.56841128 0.73131457 0.50774588 0.56841128 0.76868543 0.00344213 0.66256917 0.16066352 0.33398869 0.66256917 0.33933648 -0.00344213 0.33743083 0.83933648 0.66601131 0.33743083 0.66066352 0.79429110 0.08677162 0.15734171 0.11893728 0.08677162 0.34265829 0.20570890 0.91322838 0.84265829 0.88106272 0.91322838 0.65734171 M6_341_700_D2_0.05_e4_accrate 1 10.025463 0.000000 0.013681 5.012732 3.614246 0.006841 -3.689981 0.000000 24.072135 Mg S O H 4 4 40 48 Direct configuration= 8 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06086060 0.87827881 0.25000000 0.93913940 0.12172119 0.75000000 0.42241559 0.89327936 0.12300277 0.68430505 0.89327936 0.37699723 0.57758441 0.10672064 0.87699723 0.31569495 0.10672064 0.62300277 0.18079191 0.18793180 0.13604834 0.63127628 0.18793180 0.36395166 0.81920809 0.81206820 0.86395166 0.36872372 0.81206820 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0.49825601 0.73537331 0.19961797 0.30477287 0.06500872 0.19961797 0.19522713 0.26462669 0.80038203 0.69522713 0.93499128 0.80038203 0.80477287 0.67977283 0.49612547 0.29687254 0.82410170 0.49612547 0.20312746 0.32022717 0.50387453 0.70312746 0.17589830 0.50387453 0.79687254 0.28129740 0.27558162 0.29777070 0.44312098 0.27558162 0.20222930 0.71870260 0.72441838 0.70222930 0.55687902 0.72441838 0.79777070 0.07897590 0.43324871 0.26915266 0.48777539 0.43324871 0.23084734 -0.07897590 0.56675129 0.73084734 0.51222461 0.56675129 0.76915266 0.00130507 0.66798274 0.16112160 0.33071219 0.66798274 0.33887840 -0.00130507 0.33201726 0.83887840 0.66928781 0.33201726 0.66112160 0.79672021 0.08267227 0.15776785 0.12060751 0.08267227 0.34223215 0.20327979 0.91732773 0.84223215 0.87939249 0.91732773 0.65776785 M6_341_700_D2_0.05_e4_accrate 1 10.036506 0.000000 0.016675 5.018253 3.618896 0.008338 -3.686884 0.000000 24.091722 Mg S O H 4 4 40 48 Direct configuration= 9 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06084649 0.87830701 0.25000000 0.93915351 0.12169299 0.75000000 0.42240126 0.89331390 0.12299471 0.68428484 0.89331390 0.37700529 0.57759874 0.10668610 0.87700529 0.31571516 0.10668610 0.62299471 0.18070678 0.18803021 0.13605495 0.63126300 0.18803021 0.36394505 0.81929322 0.81196979 0.86394505 0.36873700 0.81196979 0.63605495 0.54789608 0.88237640 0.16664852 0.56972753 0.88237640 0.33335148 0.45210392 0.11762360 0.83335148 0.43027247 0.11762360 0.66664852 0.42170173 0.97755880 0.06818123 0.60073948 0.97755880 0.43181877 0.57829827 0.02244120 0.93181877 0.39926052 0.02244120 0.56818123 0.53540770 0.52768999 0.11913790 0.93690232 0.52768999 0.38086210 0.46459230 0.47231001 0.88086210 0.06309768 0.47231001 0.61913790 0.88337556 0.40812100 0.04377665 0.70850344 0.40812100 0.45622335 0.11662444 0.59187900 0.95622335 0.29149656 0.59187900 0.54377665 0.19386940 0.68097572 0.06585376 0.12515488 0.68097572 0.43414624 0.80613060 0.31902428 0.93414624 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0.66824001 0.33374815 0.66097528 0.79594334 0.08398296 0.15763175 0.12007369 0.08398296 0.34236825 0.20405666 0.91601704 0.84236825 0.87992631 0.91601704 0.65763175 M6_341_700_D2_0.05_e4_accrate 1 10.035320 0.000000 0.016354 5.017660 3.618396 0.008177 -3.687217 0.000000 24.089618 Mg S O H 4 4 40 48 Direct configuration= 10 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06084801 0.87830399 0.25000000 0.93915199 0.12169601 0.75000000 0.42240279 0.89331020 0.12299557 0.68428701 0.89331020 0.37700443 0.57759721 0.10668980 0.87700443 0.31571299 0.10668980 0.62299557 0.18071592 0.18801966 0.13605424 0.63126443 0.18801966 0.36394576 0.81928408 0.81198034 0.86394576 0.36873557 0.81198034 0.63605424 0.54789036 0.88237752 0.16664662 0.56973213 0.88237752 0.33335338 0.45210964 0.11762248 0.83335338 0.43026787 0.11762248 0.66664662 0.42170129 0.97755693 0.06818279 0.60074178 0.97755693 0.43181721 0.57829871 0.02244307 0.93181721 0.39925822 0.02244307 0.56818279 0.53540314 0.52770539 0.11913790 0.93689147 0.52770539 0.38086210 0.46459686 0.47229461 0.88086210 0.06310853 0.47229461 0.61913790 0.88327360 0.40830616 0.04380749 0.70842024 0.40830616 0.45619251 0.11672640 0.59169384 0.95619251 0.29157976 0.59169384 0.54380749 0.19399888 0.68072882 0.06586685 0.12527230 0.68072882 0.43413315 0.80600112 0.31927118 0.93413315 0.87472770 0.31927118 0.56586685 0.77569637 0.09047753 0.02153301 0.13382610 0.09047753 0.47846699 0.22430363 -0.09047753 0.97846699 0.86617390 -0.09047753 0.52153301 0.74741773 0.28239748 0.27840877 0.97018479 0.28239748 0.22159123 0.25258227 0.71760252 0.72159123 0.02981521 0.71760252 0.77840877 0.13598542 0.51613179 0.28096519 0.34788279 0.51613179 0.21903481 0.86401458 0.48386821 0.71903481 0.65211721 0.48386821 0.78096519 0.92001784 0.88661821 0.18249792 0.19336395 0.88661821 0.31750208 0.07998216 0.11338179 0.81750208 0.80663605 0.11338179 0.68249792 -0.04170425 0.38203632 0.07726939 0.65966793 0.38203632 0.42273061 0.04170425 0.61796368 0.92273061 0.34033207 0.61796368 0.57726939 0.72592114 0.63356592 0.05639199 0.64051294 0.63356592 0.44360801 0.27407886 0.36643408 0.94360801 0.35948706 0.36643408 0.55639199 0.28342096 0.42375787 0.06774977 0.29282118 0.42375787 0.43225023 0.71657904 0.57624213 0.93225023 0.70717882 0.57624213 0.56774977 0.30954329 0.61677012 0.08853409 0.07368658 0.61677012 0.41146591 0.69045671 0.38322988 0.91146591 0.92631342 0.38322988 0.58853409 0.66898613 0.26563093 0.04822833 0.06538294 0.26563093 0.45177167 0.33101387 0.73436907 0.95177167 0.93461706 0.73436907 0.54822833 0.70448042 0.05831781 -0.00192877 0.23720177 0.05831781 0.50192877 0.29551958 0.94168219 0.00192877 0.76279823 0.94168219 0.49807123 0.73530030 0.19874899 0.30499916 0.06595071 0.19874899 0.19500084 0.26469970 0.80125101 0.69500084 0.93404929 0.80125101 0.80499916 0.67939842 0.49739753 0.29695888 0.82320405 0.49739753 0.20304112 0.32060158 0.50260247 0.70304112 0.17679595 0.50260247 0.79695888 0.28248938 0.27386791 0.29792377 0.44364270 0.27386791 0.20207623 0.71751062 0.72613209 0.70207623 0.55635730 0.72613209 0.79792377 0.07817155 0.43277490 0.26901909 0.48905355 0.43277490 0.23098091 -0.07817155 0.56722510 0.73098091 0.51094645 0.56722510 0.76901909 0.00191487 0.66643755 0.16099098 0.33164759 0.66643755 0.33900902 -0.00191487 0.33356245 0.83900902 0.66835241 0.33356245 0.66099098 0.79602668 0.08384235 0.15764636 0.12013097 0.08384235 0.34235364 0.20397332 0.91615765 0.84235364 0.87986903 0.91615765 0.65764636 M6_341_700_D2_0.05_e4_accrate 1 10.119200 0.000000 0.025965 5.059600 3.651266 0.012983 -3.695426 0.000000 24.373588 Mg S O H 4 4 40 48 Direct configuration= 11 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05595921 0.88808158 0.25000000 0.94404079 0.11191842 0.75000000 0.42278045 0.89166564 0.12368344 0.68555391 0.89166564 0.37631656 0.57721955 0.10833436 0.87631656 0.31444609 0.10833436 0.62368344 0.17775697 0.19182380 0.13641629 0.63041923 0.19182380 0.36358371 0.82224303 0.80817620 0.86358371 0.36958077 0.80817620 0.63641629 0.54965250 0.88161070 0.16702634 0.56873679 0.88161070 0.33297366 0.45034750 0.11838930 0.83297366 0.43126321 0.11838930 0.66702634 0.42255802 0.97951281 0.06715303 0.59792917 0.97951281 0.43284697 0.57744198 0.02048719 0.93284697 0.40207083 0.02048719 0.56715303 0.53560436 0.52587498 0.11903624 0.93852066 0.52587498 0.38096376 0.46439564 0.47412502 0.88096376 0.06147934 0.47412502 0.61903624 0.86925487 0.43135037 0.04420452 0.69939476 0.43135037 0.45579548 0.13074513 0.56864963 0.95579548 0.30060524 0.56864963 0.54420452 0.20209269 0.65873195 0.06692797 0.13917536 0.65873195 0.43307203 0.79790731 0.34126805 0.93307203 0.86082464 0.34126805 0.56692797 0.77520778 0.08433290 0.02021154 0.14045932 0.08433290 0.47978846 0.22479222 -0.08433290 0.97978846 0.85954068 -0.08433290 0.52021154 0.74662522 0.28042766 0.27609246 0.97294712 0.28042766 0.22390754 0.25337478 0.71957234 0.72390754 0.02705288 0.71957234 0.77609246 0.13460704 0.49101560 0.28093501 0.37437736 0.49101560 0.21906499 0.86539296 0.50898440 0.71906499 0.62562264 0.50898440 0.78093501 0.92509026 0.87482385 0.18325901 0.20008589 0.87482385 0.31674099 0.07490974 0.12517615 0.81674099 0.79991411 0.12517615 0.68325901 -0.02848922 0.36909100 0.07935232 0.65939822 0.36909100 0.42064768 0.02848922 0.63090900 0.92064768 0.34060178 0.63090900 0.57935232 0.72308361 0.63296065 0.05484828 0.64395574 0.63296065 0.44515172 0.27691639 0.36703935 0.94515172 0.35604426 0.36703935 0.55484828 0.27670089 0.43069175 0.06671282 0.29260736 0.43069175 0.43328718 0.72329911 0.56930825 0.93328718 0.70739264 0.56930825 0.56671282 0.31300063 0.62335377 0.08979301 0.06364561 0.62335377 0.41020699 0.68699937 0.37664623 0.91020699 0.93635439 0.37664623 0.58979301 0.66228983 0.27967725 0.05094425 0.05803292 0.27967725 0.44905575 0.33771017 0.72032275 0.94905575 0.94196708 0.72032275 0.55094425 0.70570761 0.05433850 -0.00294332 0.23995389 0.05433850 0.50294332 0.29429239 0.94566150 0.00294332 0.76004611 0.94566150 0.49705668 0.73567908 0.18800251 0.30704661 0.07631841 0.18800251 0.19295339 0.26432092 0.81199749 0.69295339 0.92368159 0.81199749 0.80704661 0.67469459 0.51653204 0.29801883 0.80877337 0.51653204 0.20198117 0.32530541 0.48346796 0.70198117 0.19122663 0.48346796 0.79801883 0.28875531 0.27250760 0.29901205 0.43873709 0.27250760 0.20098795 0.71124469 0.72749240 0.70098795 0.56126291 0.72749240 0.79901205 0.07547010 0.44807622 0.26898396 0.47645368 0.44807622 0.23101604 -0.07547010 0.55192378 0.73101604 0.52354632 0.55192378 0.76898396 0.00709430 0.65570235 0.16068730 0.33720334 0.65570235 0.33931270 -0.00709430 0.34429765 0.83931270 0.66279666 0.34429765 0.66068730 0.78397732 0.10564648 0.15585484 0.11037620 0.10564648 0.34414516 0.21602268 0.89435352 0.84414516 0.88962380 0.89435352 0.65585484 M6_341_700_D2_0.05_e4_accrate 1 10.069479 0.000000 0.020268 5.034739 3.631782 0.010134 -3.690560 0.000000 24.205260 Mg S O H 4 4 40 48 Direct configuration= 12 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05883104 0.88233793 0.25000000 0.94116896 0.11766207 0.75000000 0.42256016 0.89263170 0.12328034 0.68480814 0.89263170 0.37671966 0.57743984 0.10736830 0.87671966 0.31519186 0.10736830 0.62328034 0.17949624 0.18958913 0.13620394 0.63091463 0.18958913 0.36379606 0.82050376 0.81041087 0.86379606 0.36908537 0.81041087 0.63620394 0.54861767 0.88206115 0.16680419 0.56932117 0.88206115 0.33319581 0.45138233 0.11793885 0.83319581 0.43067883 0.11793885 0.66680419 0.42205203 0.97836387 0.06775675 0.59958411 0.97836387 0.43224325 0.57794797 0.02163613 0.93224325 0.40041589 0.02163613 0.56775675 0.53548619 0.52695022 0.11909563 0.93756359 0.52695022 0.38090437 0.46451381 0.47304978 0.88090437 0.06243641 0.47304978 0.61909563 0.87749155 0.41781350 0.04397135 0.70469495 0.41781350 0.45602865 0.12250845 0.58218650 0.95602865 0.29530505 0.58218650 0.54397135 0.19734129 0.67165358 0.06630563 0.13100513 0.67165358 0.43369437 0.80265871 0.32834642 0.93369437 0.86899487 0.32834642 0.56630563 0.77549330 0.08794244 0.02098493 0.13656426 0.08794244 0.47901507 0.22450670 -0.08794244 0.97901507 0.86343574 -0.08794244 0.52098493 0.74708664 0.28158479 0.27744910 0.97132857 0.28158479 0.22255090 0.25291336 0.71841521 0.72255090 0.02867143 0.71841521 0.77744910 0.13542141 0.50576961 0.28094951 0.35880898 0.50576961 0.21905049 0.86457859 0.49423039 0.71905049 0.64119102 0.49423039 0.78094951 0.92211240 0.88175222 0.18281293 0.19613539 0.88175222 0.31718707 0.07788760 0.11824778 0.81718707 0.80386461 0.11824778 0.68281293 -0.03625017 0.37669548 0.07813355 0.65955469 0.37669548 0.42186645 0.03625017 0.62330452 0.92186645 0.34044531 0.62330452 0.57813355 0.72474837 0.63331621 0.05575196 0.64193542 0.63331621 0.44424804 0.27525163 0.36668379 0.94424804 0.35806458 0.36668379 0.55575196 0.28064745 0.42661858 0.06731959 0.29273397 0.42661858 0.43268041 0.71935255 0.57338142 0.93268041 0.70726603 0.57338142 0.56731959 0.31096996 0.61948634 0.08905700 0.06954370 0.61948634 0.41094300 0.68903004 0.38051366 0.91094300 0.93045630 0.38051366 0.58905700 0.66622887 0.27142601 0.04935317 0.06234511 0.27142601 0.45064683 0.33377113 0.72857399 0.95064683 0.93765489 0.72857399 0.54935317 0.70498491 0.05667607 -0.00234911 0.23833902 0.05667607 0.50234911 0.29501509 0.94332393 0.00234911 0.76166098 0.94332393 0.49765089 0.73546244 0.19431532 0.30584595 0.07022224 0.19431532 0.19415405 0.26453756 0.80568468 0.69415405 0.92977776 0.80568468 0.80584595 0.67745828 0.50529185 0.29739896 0.81724988 0.50529185 0.20260104 0.32254172 0.49470815 0.70260104 0.18275012 0.49470815 0.79739896 0.28507484 0.27330669 0.29837574 0.44161847 0.27330669 0.20162426 0.71492516 0.72669331 0.70162426 0.55838153 0.72669331 0.79837574 0.07705527 0.43908776 0.26900567 0.48385697 0.43908776 0.23099433 -0.07705527 0.56091224 0.73099433 0.51614303 0.56091224 0.76900567 0.00405119 0.66200853 0.16086518 0.33394028 0.66200853 0.33913482 -0.00405119 0.33799147 0.83913482 0.66605972 0.33799147 0.66086518 0.79105221 0.09283807 0.15690416 0.11610971 0.09283807 0.34309584 0.20894779 0.90716193 0.84309584 0.88389029 0.90716193 0.65690416 M6_341_700_D2_0.05_e4_accrate 1 10.129902 0.000000 0.033257 5.064951 3.644323 0.016629 -3.681554 0.000000 24.241201 Mg S O H 4 4 40 48 Direct configuration= 13 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05706917 0.88586166 0.25000000 0.94293083 0.11413834 0.75000000 0.42287384 0.89446000 0.12287838 0.68266616 0.89446000 0.37712162 0.57712616 0.10554000 0.87712162 0.31733384 0.10554000 0.62287838 0.17892691 0.18995506 0.13645946 0.63111804 0.18995506 0.36354054 0.82107309 0.81004494 0.86354054 0.36888196 0.81004494 0.63645946 0.54897848 0.88103169 0.16681677 0.56998983 0.88103169 0.33318323 0.45102152 0.11896831 0.83318323 0.43001017 0.11896831 0.66681677 0.42266509 0.97792695 0.06820579 0.59940796 0.97792695 0.43179421 0.57733491 0.02207305 0.93179421 0.40059204 0.02207305 0.56820579 0.53512082 0.52670713 0.11903773 0.93817205 0.52670713 0.38096227 0.46487918 0.47329287 0.88096227 0.06182795 0.47329287 0.61903773 0.87566001 0.42799560 0.04602878 0.69634439 0.42799560 0.45397122 0.12433999 0.57200440 0.95397122 0.30365561 0.57200440 0.54602878 0.20566884 0.65971391 0.06805176 0.13461725 0.65971391 0.43194824 0.79433116 0.34028609 0.93194824 0.86538275 0.34028609 0.56805176 0.76768389 0.09569758 0.02197504 0.13661853 0.09569758 0.47802496 0.23231611 -0.09569758 0.97802496 0.86338147 -0.09569758 0.52197504 0.73970911 0.29022666 0.27877742 0.97006423 0.29022666 0.22122258 0.26029089 0.70977334 0.72122258 0.02993577 0.70977334 0.77877742 0.13910406 0.49163978 0.28174537 0.36925616 0.49163978 0.21825463 0.86089594 0.50836022 0.71825463 0.63074384 0.50836022 0.78174537 0.91738707 0.88435601 0.18101607 0.19825692 0.88435601 0.31898393 0.08261293 0.11564399 0.81898393 0.80174308 0.11564399 0.68101607 -0.02938468 0.36740877 0.07799491 0.66197591 0.36740877 0.42200509 0.02938468 0.63259123 0.92200509 0.33802409 0.63259123 0.57799491 0.71695212 0.64015696 0.05477363 0.64289092 0.64015696 0.44522637 0.28304788 0.35984304 0.94522637 0.35710908 0.35984304 0.55477363 0.27763574 0.42406336 0.06644402 0.29830090 0.42406336 0.43355598 0.72236426 0.57593664 0.93355598 0.70169910 0.57593664 0.56644402 0.31001351 0.62675887 0.08932788 0.06322762 0.62675887 0.41067212 0.68998649 0.37324113 0.91067212 0.93677238 0.37324113 0.58932788 0.66754813 0.27161272 0.04988128 0.06083915 0.27161272 0.45011872 0.33245187 0.72838728 0.95011872 0.93916085 0.72838728 0.54988128 0.70526831 0.05306477 -0.00345580 0.24166692 0.05306477 0.50345580 0.29473169 0.94693523 0.00345580 0.75833308 0.94693523 0.49654420 0.73649038 0.19041540 0.30584193 0.07309422 0.19041540 0.19415807 0.26350962 0.80958460 0.69415807 0.92690578 0.80958460 0.80584193 0.67791146 0.50834060 0.29711833 0.81374794 0.50834060 0.20288167 0.32208854 0.49165940 0.70288167 0.18625206 0.49165940 0.79711833 0.29009811 0.27217798 0.29931642 0.43772391 0.27217798 0.20068358 0.70990189 0.72782202 0.70068358 0.56227609 0.72782202 0.79931642 0.07046505 0.44579825 0.26803795 0.48373669 0.44579825 0.23196205 -0.07046505 0.55420175 0.73196205 0.51626331 0.55420175 0.76803795 0.00790627 0.65470482 0.16083068 0.33738891 0.65470482 0.33916932 -0.00790627 0.34529518 0.83916932 0.66261109 0.34529518 0.66083068 0.78996292 0.09706729 0.15727569 0.11296979 0.09706729 0.34272431 0.21003708 0.90293271 0.84272431 0.88703021 0.90293271 0.65727569 M6_341_700_D2_0.05_e4_accrate 1 10.120088 0.000000 0.031147 5.060044 3.642286 0.015574 -3.683017 0.000000 24.235363 Mg S O H 4 4 40 48 Direct configuration= 14 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05735435 0.88529131 0.25000000 0.94264565 0.11470869 0.75000000 0.42282351 0.89416407 0.12294368 0.68301241 0.89416407 0.37705632 0.57717649 0.10583593 0.87705632 0.31698759 0.10583593 0.62294368 0.17901895 0.18989583 0.13641799 0.63108522 0.18989583 0.36358201 0.82098105 0.81010417 0.86358201 0.36891478 0.81010417 0.63641799 0.54892001 0.88119832 0.16681471 0.56988167 0.88119832 0.33318529 0.45107999 0.11880168 0.83318529 0.43011833 0.11880168 0.66681471 0.42256614 0.97799767 0.06813300 0.59943619 0.97799767 0.43186700 0.57743386 0.02200233 0.93186700 0.40056381 0.02200233 0.56813300 0.53517973 0.52674648 0.11904708 0.93807379 0.52674648 0.38095292 0.46482027 0.47325352 0.88095292 0.06192621 0.47325352 0.61904708 0.87595838 0.42634751 0.04569539 0.69769411 0.42634751 0.45430461 0.12404162 0.57365249 0.95430461 0.30230589 0.57365249 0.54569539 0.20432238 0.66164648 0.06776878 0.13403114 0.66164648 0.43223122 0.79567762 0.33835352 0.93223122 0.86596886 0.33835352 0.56776878 0.76894642 0.09444232 0.02181413 0.13661125 0.09444232 0.47818587 0.23105358 -0.09444232 0.97818587 0.86338875 -0.09444232 0.52181413 0.74090221 0.28882788 0.27856173 0.97026992 0.28882788 0.22143827 0.25909779 0.71117212 0.72143827 0.02973008 0.71117212 0.77856173 0.13850668 0.49392685 0.28161601 0.36756647 0.49392685 0.21838399 0.86149332 0.50607315 0.71838399 0.63243353 0.50607315 0.78161601 0.91814999 0.88393456 0.18130719 0.19791545 0.88393456 0.31869281 0.08185001 0.11606544 0.81869281 0.80208455 0.11606544 0.68130719 -0.03049499 0.36891192 0.07801758 0.66158306 0.36891192 0.42198242 0.03049499 0.63108808 0.92198242 0.33841694 0.63108808 0.57801758 0.71821187 0.63904971 0.05493192 0.64273842 0.63904971 0.44506808 0.28178813 0.36095029 0.94506808 0.35726158 0.36095029 0.55493192 0.27812113 0.42447695 0.06658565 0.29740193 0.42447695 0.43341435 0.72187887 0.57552305 0.93341435 0.70259807 0.57552305 0.56658565 0.31016957 0.62558173 0.08928418 0.06424870 0.62558173 0.41071582 0.68983043 0.37441827 0.91071582 0.93575130 0.37441827 0.58928418 0.66733534 0.27158250 0.04979575 0.06108216 0.27158250 0.45020425 0.33266466 0.72841750 0.95020425 0.93891784 0.72841750 0.54979575 0.70522151 0.05364930 -0.00327645 0.24112919 0.05364930 0.50327645 0.29477849 0.94635070 0.00327645 0.75887081 0.94635070 0.49672355 0.73632359 0.19104664 0.30584250 0.07262977 0.19104664 0.19415750 0.26367641 0.80895336 0.69415750 0.92737023 0.80895336 0.80584250 0.67783891 0.50784713 0.29716401 0.81431396 0.50784713 0.20283599 0.32216109 0.49215287 0.70283599 0.18568604 0.49215287 0.79716401 0.28928723 0.27236067 0.29916424 0.43835210 0.27236067 0.20083576 0.71071277 0.72763933 0.70083576 0.56164790 0.72763933 0.79916424 0.07153010 0.44471209 0.26819462 0.48375781 0.44471209 0.23180538 -0.07153010 0.55528791 0.73180538 0.51624219 0.55528791 0.76819462 0.00728236 0.65588700 0.16083629 0.33683063 0.65588700 0.33916371 -0.00728236 0.34411300 0.83916371 0.66316937 0.34411300 0.66083629 0.79013977 0.09638275 0.15721553 0.11347748 0.09638275 0.34278447 0.20986023 0.90361725 0.84278447 0.88652252 0.90361725 0.65721553 M6_341_700_D2_0.05_e4_accrate 1 10.138822 0.000000 0.032425 5.069411 3.639988 0.016213 -3.686786 0.000000 24.239122 Mg S O H 4 4 40 48 Direct configuration= 15 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.50000000 0.05750568 0.88498865 0.25000000 0.94249432 0.11501135 0.75000000 0.42291204 0.89187928 0.12367026 0.68520868 0.89187928 0.37632974 0.57708796 0.10812072 0.87632974 0.31479132 0.10812072 0.62367026 0.18215766 0.18635040 0.13631917 0.63149194 0.18635040 0.36368083 0.81784234 0.81364960 0.86368083 0.36850806 0.81364960 0.63631917 0.54778462 0.88097447 0.16643811 0.57124091 0.88097447 0.33356189 0.45221538 0.11902553 0.83356189 0.42875909 0.11902553 0.66643811 0.42263183 0.97842108 0.06811780 0.59894709 0.97842108 0.43188220 0.57736817 0.02157892 0.93188220 0.40105291 0.02157892 0.56811780 0.53308005 0.53284923 0.11893942 0.93407072 0.53284923 0.38106058 0.46691995 0.46715077 0.88106058 0.06592928 0.46715077 0.61893942 0.87468498 0.43042353 0.04596132 0.69489149 0.43042353 0.45403868 0.12531502 0.56957647 0.95403868 0.30510851 0.56957647 0.54596132 0.20506716 0.66136465 0.06816870 0.13356819 0.66136465 0.43183130 0.79493284 0.33863535 0.93183130 0.86643181 0.33863535 0.56816870 0.76733685 0.09318278 0.02120938 0.13948037 0.09318278 0.47879062 0.23266315 -0.09318278 0.97879062 0.86051963 -0.09318278 0.52120938 0.73594857 0.29614879 0.27935704 0.96790264 0.29614879 0.22064296 0.26405143 0.70385121 0.72064296 0.03209736 0.70385121 0.77935704 0.13984061 0.49508815 0.28209653 0.36507123 0.49508815 0.21790347 0.86015939 0.50491185 0.71790347 0.63492877 0.50491185 0.78209653 0.91758874 0.88204107 0.18073200 0.20037019 0.88204107 0.31926800 0.08241126 0.11795893 0.81926800 0.79962981 0.11795893 0.68073200 -0.02590182 0.36410120 0.07862932 0.66180062 0.36410120 0.42137068 0.02590182 0.63589880 0.92137068 0.33819938 0.63589880 0.57862932 0.71324379 0.64394261 0.05465737 0.64281361 0.64394261 0.44534263 0.28675621 0.35605739 0.94534263 0.35718639 0.35605739 0.55465737 0.27820328 0.41882673 0.06623638 0.30296999 0.41882673 0.43376362 0.72179672 0.58117327 0.93376362 0.69703001 0.58117327 0.56623638 0.31211577 0.62704366 0.08982309 0.06084057 0.62704366 0.41017691 0.68788423 0.37295634 0.91017691 0.93915943 0.37295634 0.58982309 0.66467396 0.27634216 0.05086659 0.05898388 0.27634216 0.44913341 0.33532604 0.72365784 0.94913341 0.94101612 0.72365784 0.55086659 0.70520091 0.05336181 -0.00348171 0.24143728 0.05336181 0.50348171 0.29479909 0.94663819 0.00348171 0.75856272 0.94663819 0.49651829 0.73629907 0.18990514 0.30610019 0.07379579 0.18990514 0.19389981 0.26370093 0.81009486 0.69389981 0.92620421 0.81009486 0.80610019 0.67863556 0.50747953 0.29703690 0.81388491 0.50747953 0.20296310 0.32136444 0.49252047 0.70296310 0.18611509 0.49252047 0.79703690 0.29437622 0.26709800 0.30002859 0.43852578 0.26709800 0.19997141 0.70562378 0.73290200 0.69997141 0.56147422 0.73290200 0.80002859 0.06638011 0.44436909 0.26721532 0.48925080 0.44436909 0.23278468 -0.06638011 0.55563091 0.73278468 0.51074920 0.55563091 0.76721532 0.00867779 0.65305714 0.16064873 0.33826507 0.65305714 0.33935127 -0.00867779 0.34694286 0.83935127 0.66173493 0.34694286 0.66064873 0.78844054 0.10031825 0.15701471 0.11124122 0.10031825 0.34298529 0.21155946 0.89968175 0.84298529 0.88875878 0.89968175 0.65701471 M6_341_700_D2_0.05_e4_accrate 1 10.128255 0.000000 0.031704 5.064128 3.641284 0.015852 -3.684660 0.000000 24.237002 Mg S O H 4 4 40 48 Direct configuration= 16 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05742027 0.88515947 0.25000000 0.94257973 0.11484053 0.75000000 0.42286046 0.89316880 0.12326048 0.68397074 0.89316880 0.37673952 0.57713954 0.10683120 0.87673952 0.31602926 0.10683120 0.62326048 0.18038814 0.18835141 0.13637493 0.63126045 0.18835141 0.36362507 0.81961186 0.81164859 0.86362507 0.36873955 0.81164859 0.63637493 0.54842374 0.88110081 0.16665046 0.57047545 0.88110081 0.33334954 0.45157626 0.11889919 0.83334954 0.42952455 0.11889919 0.66665046 0.42259515 0.97818211 0.06812638 0.59922274 0.97818211 0.43187362 0.57740485 0.02181789 0.93187362 0.40077726 0.02181789 0.56812638 0.53426645 0.52940489 0.11900016 0.93632866 0.52940489 0.38099984 0.46573355 0.47059511 0.88099984 0.06367134 0.47059511 0.61900016 0.87540471 0.42812306 0.04581137 0.69647223 0.42812306 0.45418863 0.12459529 0.57187694 0.95418863 0.30352777 0.57187694 0.54581137 0.20464759 0.66152371 0.06794318 0.13382870 0.66152371 0.43205682 0.79535241 0.33847629 0.93205682 0.86617130 0.33847629 0.56794318 0.76824223 0.09389366 0.02155036 0.13786411 0.09389366 0.47844964 0.23175777 -0.09389366 0.97844964 0.86213589 -0.09389366 0.52155036 0.73874239 0.29201693 0.27890849 0.96924068 0.29201693 0.22109151 0.26125761 0.70798307 0.72109151 0.03075932 0.70798307 0.77890849 0.13909036 0.49443272 0.28182559 0.36647691 0.49443272 0.21817441 0.86090964 0.50556728 0.71817441 0.63352309 0.50556728 0.78182559 0.91790349 0.88310973 0.18105634 0.19898678 0.88310973 0.31894366 0.08209651 0.11689027 0.81894366 0.80101322 0.11689027 0.68105634 -0.02849119 0.36681633 0.07828439 0.66167486 0.36681633 0.42171561 0.02849119 0.63318367 0.92171561 0.33832514 0.63318367 0.57828439 0.71604423 0.64118110 0.05481213 0.64277467 0.64118110 0.44518787 0.28395577 0.35881890 0.94518787 0.35722533 0.35881890 0.55481213 0.27815311 0.42201566 0.06643327 0.29983123 0.42201566 0.43356673 0.72184689 0.57798434 0.93356673 0.70016877 0.57798434 0.56643327 0.31102102 0.62621856 0.08951925 0.06276042 0.62621856 0.41048075 0.68897898 0.37378144 0.91048075 0.93723958 0.37378144 0.58951925 0.66617543 0.27365585 0.05026269 0.06016872 0.27365585 0.44973731 0.33382457 0.72634415 0.94973731 0.93983128 0.72634415 0.55026269 0.70521234 0.05352407 -0.00336596 0.24126359 0.05352407 0.50336596 0.29478766 0.94647593 0.00336596 0.75873641 0.94647593 0.49663404 0.73631202 0.19054939 0.30595485 0.07313858 0.19054939 0.19404515 0.26368798 0.80945061 0.69404515 0.92686142 0.80945061 0.80595485 0.67818682 0.50768700 0.29710860 0.81412618 0.50768700 0.20289140 0.32181318 0.49231300 0.70289140 0.18587382 0.49231300 0.79710860 0.29150734 0.27006821 0.29954121 0.43842445 0.27006821 0.20045879 0.70849266 0.72993179 0.70045879 0.56157555 0.72993179 0.79954121 0.06927940 0.44456267 0.26776744 0.48615793 0.44456267 0.23223256 -0.06927940 0.55543733 0.73223256 0.51384207 0.55543733 0.76776744 0.00789023 0.65465429 0.16075450 0.33745548 0.65465429 0.33924550 -0.00789023 0.34534571 0.83924550 0.66254452 0.34534571 0.66075450 0.78939998 0.09809708 0.15712797 0.11250293 0.09809708 0.34287203 0.21060002 0.90190292 0.84287203 0.88749707 0.90190292 0.65712797 M6_341_700_D2_0.05_e4_accrate 1 10.110324 0.000000 0.024672 5.055162 3.632879 0.012336 -3.694852 0.000000 24.200540 Mg S O H 4 4 40 48 Direct configuration= 17 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05797545 0.88404909 0.25000000 0.94202455 0.11595091 0.75000000 0.42259572 0.89352996 0.12324153 0.68387433 0.89352996 0.37675847 0.57740428 0.10647004 0.87675847 0.31612567 0.10647004 0.62324153 0.18198623 0.18659763 0.13636867 0.63141614 0.18659763 0.36363133 0.81801377 0.81340237 0.86363133 0.36858386 0.81340237 0.63636867 0.54790514 0.88088082 0.16660754 0.57121404 0.88088082 0.33339246 0.45209486 0.11911918 0.83339246 0.42878596 0.11911918 0.66660754 0.42246342 0.97823611 0.06831730 0.59930047 0.97823611 0.43168270 0.57753658 0.02176389 0.93168270 0.40069953 0.02176389 0.56831730 0.53363108 0.53138681 0.11895662 0.93498212 0.53138681 0.38104338 0.46636892 0.46861319 0.88104338 0.06501788 0.46861319 0.61895662 0.87478163 0.42948436 0.04581774 0.69573401 0.42948436 0.45418226 0.12521837 0.57051564 0.95418226 0.30426599 0.57051564 0.54581774 0.20483884 0.66116674 0.06798969 0.13399442 0.66116674 0.43201031 0.79516116 0.33883326 0.93201031 0.86600558 0.33883326 0.56798969 0.76766913 0.09501153 0.02167775 0.13731934 0.09501153 0.47832225 0.23233087 -0.09501153 0.97832225 0.86268066 -0.09501153 0.52167775 0.73722381 0.29361445 0.27887754 0.96916174 0.29361445 0.22112246 0.26277619 0.70638555 0.72112246 0.03083826 0.70638555 0.77887754 0.13774450 0.49495510 0.28164250 0.36730040 0.49495510 0.21835750 0.86225550 0.50504490 0.71835750 0.63269960 0.50504490 0.78164250 0.91784407 0.88254762 0.18110762 0.19960830 0.88254762 0.31889238 0.08215593 0.11745238 0.81889238 0.80039170 0.11745238 0.68110762 -0.02763411 0.36619884 0.07854416 0.66143527 0.36619884 0.42145584 0.02763411 0.63380116 0.92145584 0.33856473 0.63380116 0.57854416 0.71486597 0.64226541 0.05485769 0.64286862 0.64226541 0.44514231 0.28513403 0.35773459 0.94514231 0.35713138 0.35773459 0.55485769 0.27825873 0.42077158 0.06642705 0.30096968 0.42077158 0.43357295 0.72174127 0.57922842 0.93357295 0.69903032 0.57922842 0.56642705 0.31218590 0.62527475 0.08970621 0.06253936 0.62527475 0.41029379 0.68781410 0.37472525 0.91029379 0.93746064 0.37472525 0.58970621 0.66548540 0.27394418 0.05042705 0.06057042 0.27394418 0.44957295 0.33451460 0.72605582 0.94957295 0.93942958 0.72605582 0.55042705 0.70411908 0.05409000 -0.00350655 0.24179092 0.05409000 0.50350655 0.29588092 0.94591000 0.00350655 0.75820908 0.94591000 0.49649345 0.73579566 0.19098917 0.30631459 0.07321517 0.19098917 0.19368541 0.26420434 0.80901083 0.69368541 0.92678483 0.80901083 0.80631459 0.67797885 0.50883029 0.29734806 0.81319086 0.50883029 0.20265194 0.32202115 0.49116971 0.70265194 0.18680914 0.49116971 0.79734806 0.29309636 0.26791266 0.29989047 0.43899098 0.26791266 0.20010953 0.70690364 0.73208734 0.70010953 0.56100902 0.73208734 0.79989047 0.06959423 0.44419012 0.26773164 0.48621566 0.44419012 0.23226836 -0.06959423 0.55580988 0.73226836 0.51378434 0.55580988 0.76773164 0.00816101 0.65375377 0.16046430 0.33808521 0.65375377 0.33953570 -0.00816101 0.34624623 0.83953570 0.66191479 0.34624623 0.66046430 0.78884643 0.09918257 0.15687989 0.11197100 0.09918257 0.34312011 0.21115357 0.90081743 0.84312011 0.88802900 0.90081743 0.65687989 M6_341_700_D2_0.05_e4_accrate 1 10.112723 0.000000 0.025612 5.056361 3.634003 0.012806 -3.693489 0.000000 24.205417 Mg S O H 4 4 40 48 Direct configuration= 18 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05790101 0.88419797 0.25000000 0.94209899 0.11580203 0.75000000 0.42263121 0.89348153 0.12324407 0.68388725 0.89348153 0.37675593 0.57736879 0.10651847 0.87675593 0.31611275 0.10651847 0.62324407 0.18177200 0.18683278 0.13636949 0.63139522 0.18683278 0.36363051 0.81822800 0.81316722 0.86363051 0.36860478 0.81316722 0.63636949 0.54797464 0.88091032 0.16661331 0.57111504 0.88091032 0.33338669 0.45202536 0.11908968 0.83338669 0.42888496 0.11908968 0.66661331 0.42248104 0.97822887 0.06829173 0.59929009 0.97822887 0.43170827 0.57751896 0.02177113 0.93170827 0.40070991 0.02177113 0.56829173 0.53371630 0.53112107 0.11896244 0.93516263 0.53112107 0.38103756 0.46628370 0.46887893 0.88103756 0.06483737 0.46887893 0.61896244 0.87486517 0.42930183 0.04581689 0.69583299 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0.35787997 0.55485161 0.27824454 0.42093839 0.06642791 0.30081707 0.42093839 0.43357209 0.72175546 0.57906161 0.93357209 0.69918293 0.57906161 0.56642791 0.31202971 0.62540129 0.08968114 0.06256900 0.62540129 0.41031886 0.68797029 0.37459871 0.91031886 0.93743100 0.37459871 0.58968114 0.66557786 0.27390552 0.05040505 0.06051662 0.27390552 0.44959495 0.33442214 0.72609448 0.94959495 0.93948338 0.72609448 0.55040505 0.70426565 0.05401412 -0.00348768 0.24172023 0.05401412 0.50348768 0.29573435 0.94598588 0.00348768 0.75827977 0.94598588 0.49651232 0.73586480 0.19093021 0.30626641 0.07320499 0.19093021 0.19373359 0.26413520 0.80906979 0.69373359 0.92679501 0.80906979 0.80626641 0.67800670 0.50867700 0.29731597 0.81331630 0.50867700 0.20268403 0.32199330 0.49132300 0.70268403 0.18668370 0.49132300 0.79731597 0.29288326 0.26820167 0.29984366 0.43891506 0.26820167 0.20015634 0.70711674 0.73179833 0.70015634 0.56108494 0.73179833 0.79984366 0.06955203 0.44424007 0.26773643 0.48620790 0.44424007 0.23226357 -0.06955203 0.55575993 0.73226357 0.51379210 0.55575993 0.76773643 0.00812476 0.65387452 0.16050318 0.33800073 0.65387452 0.33949682 -0.00812476 0.34612548 0.83949682 0.66199927 0.34612548 0.66050318 0.78892071 0.09903702 0.15691313 0.11204227 0.09903702 0.34308687 0.21107929 0.90096298 0.84308687 0.88795773 0.90096298 0.65691313 M6_341_700_D2_0.05_e4_accrate 1 10.095276 0.000000 0.015869 5.047638 3.624785 0.007935 -3.710336 0.000000 24.165182 Mg S O H 4 4 40 48 Direct configuration= 19 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05842083 0.88315834 0.25000000 0.94157917 0.11684166 0.75000000 0.42268321 0.89384769 0.12314281 0.68346910 0.89384769 0.37685719 0.57731679 0.10615231 0.87685719 0.31653090 0.10615231 0.62314281 0.18189232 0.18689376 0.13641804 0.63121393 0.18689376 0.36358196 0.81810768 0.81310624 0.86358196 0.36878607 0.81310624 0.63641804 0.54797821 0.88073824 0.16677114 0.57128354 0.88073824 0.33322886 0.45202179 0.11926176 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0.18102730 0.19990712 0.88273703 0.31897270 0.08264416 0.11726297 0.81897270 0.80009288 0.11726297 0.68102730 -0.02767775 0.36639794 0.07862080 0.66127981 0.36639794 0.42137920 0.02767775 0.63360206 0.92137920 0.33872019 0.63360206 0.57862080 0.71427471 0.64273742 0.05493842 0.64298787 0.64273742 0.44506158 0.28572529 0.35726258 0.94506158 0.35701213 0.35726258 0.55493842 0.27825626 0.42042851 0.06646045 0.30131523 0.42042851 0.43353955 0.72174374 0.57957149 0.93353955 0.69868477 0.57957149 0.56646045 0.31289074 0.62418163 0.08977723 0.06292762 0.62418163 0.41022277 0.68710926 0.37581837 0.91022277 0.93707238 0.37581837 0.58977723 0.66489295 0.27403843 0.05053700 0.06106862 0.27403843 0.44946300 0.33510705 0.72596157 0.94946300 0.93893138 0.72596157 0.55053700 0.70332130 0.05491172 -0.00350392 0.24176698 0.05491172 0.50350392 0.29667870 0.94508828 0.00350392 0.75823302 0.94508828 0.49649608 0.73526185 0.19188785 0.30656244 0.07285030 0.19188785 0.19343756 0.26473815 0.80811215 0.69343756 0.92714970 0.80811215 0.80656244 0.67777511 0.50965212 0.29756538 0.81257277 0.50965212 0.20243462 0.32222489 0.49034788 0.70243462 0.18742723 0.49034788 0.79756538 0.29268341 0.26842454 0.29998626 0.43889205 0.26842454 0.20001374 0.70731659 0.73157546 0.70001374 0.56110795 0.73157546 0.79998626 0.06972376 0.44327003 0.26763984 0.48700621 0.44327003 0.23236016 -0.06972376 0.55672997 0.73236016 0.51299379 0.55672997 0.76763984 0.00817709 0.65345572 0.16022557 0.33836720 0.65345572 0.33977443 -0.00817709 0.34654428 0.83977443 0.66163280 0.34654428 0.66022557 0.78896992 0.09905999 0.15675241 0.11197010 0.09905999 0.34324759 0.21103008 0.90094001 0.84324759 0.88802990 0.90094001 0.65675241 M6_341_700_D2_0.05_e4_accrate 1 10.061872 0.000000 -0.002785 5.030936 3.607135 -0.001393 -3.742591 0.000000 24.088148 Mg S O H 4 4 40 48 Direct configuration= 20 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05941861 0.88116278 0.25000000 0.94058139 0.11883722 0.75000000 0.42278227 0.89455053 0.12294880 0.68266720 0.89455053 0.37705120 0.57721773 0.10544947 0.87705120 0.31733280 0.10544947 0.62294880 0.18212328 0.18701081 0.13651126 0.63086591 0.18701081 0.36348874 0.81787672 0.81298919 0.86348874 0.36913409 0.81298919 0.63651126 0.54798586 0.88040795 0.16707377 0.57160619 0.88040795 0.33292623 0.45201414 0.11959205 0.83292623 0.42839381 0.11959205 0.66707377 0.42190055 0.97933897 0.06840324 0.59876049 0.97933897 0.43159676 0.57809945 0.02066103 0.93159676 0.40123951 0.02066103 0.56840324 0.53377210 0.53089769 0.11876478 0.93533020 0.53089769 0.38123522 0.46622790 0.46910231 0.88123522 0.06466980 0.46910231 0.61876478 0.87404808 0.43246828 0.04617479 0.69348364 0.43246828 0.45382521 0.12595192 0.56753172 0.95382521 0.30651636 0.56753172 0.54617479 0.20670246 0.65849595 0.06826518 0.13480158 0.65849595 0.43173482 0.79329754 0.34150405 0.93173482 0.86519842 0.34150405 0.56826518 0.76540050 0.09777600 0.02174595 0.13682350 0.09777600 0.47825405 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0.66357966 0.27429354 0.05078958 0.06212680 0.27429354 0.44921042 0.33642034 0.72570646 0.94921042 0.93787320 0.72570646 0.55078958 0.70150919 0.05663465 -0.00353544 0.24185616 0.05663465 0.50353544 0.29849081 0.94336535 0.00353544 0.75814384 0.94336535 0.49646456 0.73410595 0.19372602 0.30713008 0.07216803 0.19372602 0.19286992 0.26589405 0.80627398 0.69286992 0.92783197 0.80627398 0.80713008 0.67733134 0.51152385 0.29804389 0.81114482 0.51152385 0.20195611 0.32266866 0.48847615 0.70195611 0.18885518 0.48847615 0.79804389 0.29230053 0.26885232 0.30025968 0.43884715 0.26885232 0.19974032 0.70769947 0.73114768 0.69974032 0.56115285 0.73114768 0.80025968 0.07005338 0.44140805 0.26745435 0.48853857 0.44140805 0.23254565 -0.07005338 0.55859195 0.73254565 0.51146143 0.55859195 0.76745435 0.00827653 0.65265184 0.15969304 0.33907164 0.65265184 0.34030696 -0.00827653 0.34734816 0.84030696 0.66092836 0.34734816 0.65969304 0.78906360 0.09910406 0.15644424 0.11183234 0.09910406 0.34355576 0.21093640 0.90089594 0.84355576 0.88816766 0.90089594 0.65644424 M6_341_700_D2_0.05_e4_accrate 1 10.053593 0.000000 -0.008281 5.026796 3.602671 -0.004140 -3.752673 0.000000 24.070704 Mg S O H 4 4 40 48 Direct configuration= 21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05966421 0.88067158 0.25000000 0.94033579 0.11932842 0.75000000 0.42285223 0.89446981 0.12298532 0.68267797 0.89446981 0.37701468 0.57714777 0.10553019 0.87701468 0.31732203 0.10553019 0.62298532 0.18179394 0.18757445 0.13653327 0.63063162 0.18757445 0.36346673 0.81820606 0.81242555 0.86346673 0.36936838 0.81242555 0.63653327 0.54819680 0.88028006 0.16720750 0.57152314 0.88028006 0.33279250 0.45180320 0.11971994 0.83279250 0.42847686 0.11971994 0.66720750 0.42177927 0.97976862 0.06830928 0.59845211 0.97976862 0.43169072 0.57822073 0.02023138 0.93169072 0.40154789 0.02023138 0.56830928 0.53394858 0.53038125 0.11870174 0.93567017 0.53038125 0.38129826 0.46605142 0.46961875 0.88129826 0.06432983 0.46961875 0.61870174 0.87372668 0.43321827 0.04620142 0.69305506 0.43321827 0.45379858 0.12627332 0.56678173 0.95379858 0.30694494 0.56678173 0.54620142 0.20692340 0.65817329 0.06830143 0.13490331 0.65817329 0.43169857 0.79307660 0.34182671 0.93169857 0.86509669 0.34182671 0.56830143 0.76496565 0.09824451 0.02173098 0.13678984 0.09824451 0.47826902 0.23503435 -0.09824451 0.97826902 0.86321016 -0.09824451 0.52173098 0.73269386 0.29783400 0.27903196 0.96947214 0.29783400 0.22096804 0.26730614 0.70216600 0.72096804 0.03052786 0.70216600 0.77903196 0.14005398 0.49057677 0.28196347 0.36936924 0.49057677 0.21803653 0.85994602 0.50942323 0.71803653 0.63063076 0.50942323 0.78196347 0.91622831 0.88275661 0.18082836 0.20101507 0.88275661 0.31917164 0.08377169 0.11724339 0.81917164 0.79898493 0.11724339 0.68082836 -0.02748508 0.36674978 0.07893960 0.66073530 0.36674978 0.42106040 0.02748508 0.63325022 0.92106040 0.33926470 0.63325022 0.57893960 0.71252150 0.64415850 0.05516562 0.64332000 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0.73157856 0.80038191 0.07019938 0.44072760 0.26739540 0.48907302 0.44072760 0.23260460 -0.07019938 0.55927240 0.73260460 0.51092698 0.55927240 0.76739540 0.00825440 0.65253329 0.15954294 0.33921231 0.65253329 0.34045706 -0.00825440 0.34746671 0.84045706 0.66078769 0.34746671 0.65954294 0.78900823 0.09926052 0.15633581 0.11173125 0.09926052 0.34366419 0.21099177 0.90073948 0.84366419 0.88826875 0.90073948 0.65633581 M6_341_700_D2_0.05_e4_accrate 1 10.028757 0.000000 -0.024768 5.014378 3.589277 -0.012384 -3.782919 0.000000 24.018373 Mg S O H 4 4 40 48 Direct configuration= 22 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06040192 0.87919615 0.25000000 0.93959808 0.12080385 0.75000000 0.42306247 0.89422734 0.12309496 0.68271019 0.89422734 0.37690504 0.57693753 0.10577266 0.87690504 0.31728981 0.10577266 0.62309496 0.18080480 0.18926746 0.13659933 0.62992774 0.18926746 0.36340067 0.81919520 0.81073254 0.86340067 0.37007226 0.81073254 0.63659933 0.54883078 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0.19620129 0.30777528 0.07118379 0.19620129 0.19222472 0.26738508 0.80379871 0.69222472 0.92881621 0.80379871 0.80777528 0.67688998 0.51299306 0.29853210 0.81011696 0.51299306 0.20146790 0.32311002 0.48700694 0.70146790 0.18988304 0.48700694 0.79853210 0.29316718 0.26712719 0.30074885 0.43970563 0.26712719 0.19925115 0.70683282 0.73287281 0.69925115 0.56029437 0.73287281 0.80074885 0.07063790 0.43868371 0.26721831 0.49067839 0.43868371 0.23278169 -0.07063790 0.56131629 0.73278169 0.50932161 0.56131629 0.76721831 0.00818743 0.65217721 0.15909226 0.33963536 0.65217721 0.34090774 -0.00818743 0.34782279 0.84090774 0.66036464 0.34782279 0.65909226 0.78884149 0.09973050 0.15601033 0.11142802 0.09973050 0.34398967 0.21115851 0.90026950 0.84398967 0.88857198 0.90026950 0.65601033 M6_341_700_D2_0.05_e4_accrate 1 9.979085 0.000000 -0.057741 4.989542 3.562491 -0.028871 -3.843411 0.000000 23.913710 Mg S O H 4 4 40 48 Direct configuration= 23 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 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0.78850411 0.10067395 0.15535802 0.11082193 0.10067395 0.34464198 0.21149589 0.89932605 0.84464198 0.88917807 0.89932605 0.65535802 M6_341_700_D2_0.05_e4_accrate 1 10.005304 0.000000 -0.040336 5.002652 3.576630 -0.020168 -3.811480 0.000000 23.968956 Mg S O H 4 4 40 48 Direct configuration= 24 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06109527 0.87780946 0.25000000 0.93890473 0.12219054 0.75000000 0.42325966 0.89399946 0.12319813 0.68274087 0.89399946 0.37680187 0.57674034 0.10600054 0.87680187 0.31725913 0.10600054 0.62319813 0.17987468 0.19085865 0.13666165 0.62926667 0.19085865 0.36333835 0.82012532 0.80914135 0.86333835 0.37073333 0.80914135 0.63666165 0.54942530 0.87953486 0.16798691 0.57103984 0.87953486 0.33201309 0.45057470 0.12046514 0.83201309 0.42896016 0.12046514 0.66798691 0.42107334 0.98227216 0.06776147 0.59665450 0.98227216 0.43223853 0.57892666 0.01772784 0.93223853 0.40334550 0.01772784 0.56776147 0.53497716 0.52737205 0.11833440 0.93765079 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0.26591078 0.19890559 0.70622331 0.73408922 0.69890559 0.55968747 0.73408922 0.80109441 0.07105017 0.43676275 0.26705202 0.49218708 0.43676275 0.23294798 -0.07105017 0.56323725 0.73294798 0.50781292 0.56323725 0.76705202 0.00812627 0.65184255 0.15866805 0.34003118 0.65184255 0.34133195 -0.00812627 0.34815745 0.84133195 0.65996882 0.34815745 0.65866805 0.78868635 0.10017221 0.15570376 0.11114145 0.10017221 0.34429624 0.21131365 0.89982779 0.84429624 0.88885855 0.89982779 0.65570376 M6_341_700_D2_0.05_e4_accrate 1 10.002974 0.000000 -0.041304 5.001487 3.576012 -0.020652 -3.812949 0.000000 23.959395 Mg S O H 4 4 40 48 Direct configuration= 25 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06098373 0.87803254 0.25000000 0.93901627 0.12196746 0.75000000 0.42299389 0.89429003 0.12315524 0.68271608 0.89429003 0.37684476 0.57700611 0.10570997 0.87684476 0.31728392 0.10570997 0.62315524 0.17943643 0.19150977 0.13662443 0.62905380 0.19150977 0.36337557 0.82056357 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0.49006739 0.28201268 0.37030104 0.49006739 0.21798732 0.86036843 0.50993261 0.71798732 0.62969896 0.50993261 0.78201268 0.91494807 0.88171917 0.18042464 0.20333276 0.88171917 0.31957536 0.08505193 0.11828083 0.81957536 0.79666724 0.11828083 0.68042464 -0.02738987 0.36795158 0.07961907 0.65943828 0.36795158 0.42038093 0.02738987 0.63204842 0.92038093 0.34056172 0.63204842 0.57961907 0.71040538 0.64586643 0.05559756 0.64372818 0.64586643 0.44440244 0.28959462 0.35413357 0.94440244 0.35627182 0.35413357 0.55559756 0.27891508 0.41613687 0.06671442 0.30494805 0.41613687 0.43328558 0.72108492 0.58386313 0.93328558 0.69505195 0.58386313 0.56671442 0.31930560 0.61514865 0.09051205 0.06554575 0.61514865 0.40948795 0.68069440 0.38485135 0.90948795 0.93445425 0.38485135 0.59051205 0.66021244 0.27542237 0.05151939 0.06436519 0.27542237 0.44848061 0.33978756 0.72457763 0.94848061 0.93563481 0.72457763 0.55151939 0.69720463 0.06061318 -0.00361447 0.24218219 0.06061318 0.50361447 0.30279537 0.93938682 0.00361447 0.75781781 0.93938682 0.49638553 0.73125186 0.19845860 0.30830208 0.07028955 0.19845860 0.19169792 0.26874814 0.80154140 0.69169792 0.92971045 0.80154140 0.80830208 0.67639792 0.51414968 0.29890379 0.80945240 0.51414968 0.20109621 0.32360208 0.48585032 0.70109621 0.19054760 0.48585032 0.79890379 0.29424125 0.26500437 0.30121054 0.44075437 0.26500437 0.19878946 0.70575875 0.73499563 0.69878946 0.55924563 0.73499563 0.80121054 0.07128904 0.43618239 0.26700651 0.49252856 0.43618239 0.23299349 -0.07128904 0.56381761 0.73299349 0.50747144 0.56381761 0.76700651 0.00820237 0.65154347 0.15855847 0.34025416 0.65154347 0.34144153 -0.00820237 0.34845653 0.84144153 0.65974584 0.34845653 0.65855847 0.78858496 0.10038304 0.15562726 0.11103199 0.10038304 0.34437274 0.21141504 0.89961696 0.84437274 0.88896801 0.89961696 0.65562726 M6_341_700_D2_0.05_e4_accrate 1 10.001675 0.000000 -0.041843 5.000837 3.575668 -0.020922 -3.813768 0.000000 23.954062 Mg S O H 4 4 40 48 Direct configuration= 26 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06092151 0.87815697 0.25000000 0.93907849 0.12184303 0.75000000 0.42284564 0.89445210 0.12313130 0.68270226 0.89445210 0.37686870 0.57715436 0.10554790 0.87686870 0.31729774 0.10554790 0.62313130 0.17919197 0.19187295 0.13660366 0.62893508 0.19187295 0.36339634 0.82080803 0.80812705 0.86339634 0.37106492 0.80812705 0.63660366 0.55001407 0.87926344 0.16812530 0.57072249 0.87926344 0.33187470 0.44998593 0.12073656 0.83187470 0.42927751 0.12073656 0.66812530 0.42101774 0.98247541 0.06782803 0.59650685 0.98247541 0.43217197 0.57898226 0.01752459 0.93217197 0.40349315 0.01752459 0.56782803 0.53556635 0.52594566 0.11823704 0.93848799 0.52594566 0.38176296 0.46443365 0.47405434 0.88176296 0.06151201 0.47405434 0.61823704 0.87192112 0.43781131 0.04634642 0.69026757 0.43781131 0.45365358 0.12807888 0.56218869 0.95365358 0.30973243 0.56218869 0.54634642 0.20807476 0.65681052 0.06855654 0.13511472 0.65681052 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0.34150266 -0.00824479 0.34862334 0.84150266 0.65962144 0.34862334 0.65849734 0.78852840 0.10050064 0.15558458 0.11097096 0.10050064 0.34441542 0.21147160 0.89949936 0.84441542 0.88902904 0.89949936 0.65558458 M6_341_700_D2_0.05_e4_accrate 1 10.000604 0.000000 -0.042202 5.000302 3.576147 -0.021101 -3.814236 0.000000 23.949896 Mg S O H 4 4 40 48 Direct configuration= 27 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06061833 0.87876334 0.25000000 0.93938167 0.12123666 0.75000000 0.42280759 0.89433863 0.12317241 0.68285378 0.89433863 0.37682759 0.57719241 0.10566137 0.87682759 0.31714622 0.10566137 0.62317241 0.17894102 0.19222213 0.13653224 0.62883684 0.19222213 0.36346776 0.82105898 0.80777787 0.86346776 0.37116316 0.80777787 0.63653224 0.55010370 0.87922872 0.16808577 0.57066759 0.87922872 0.33191423 0.44989630 0.12077128 0.83191423 0.42933241 0.12077128 0.66808577 0.42101601 0.98248109 0.06789811 0.59650291 0.98248109 0.43210189 0.57898399 0.01751891 0.93210189 0.40349709 0.01751891 0.56789811 0.53574749 0.52564959 0.11819881 0.93860292 0.52564959 0.38180119 0.46425251 0.47435041 0.88180119 0.06139708 0.47435041 0.61819881 0.87188346 0.43795836 0.04633700 0.69015818 0.43795836 0.45366300 0.12811654 0.56204164 0.95366300 0.30984182 0.56204164 0.54633700 0.20805663 0.65681992 0.06858338 0.13512345 0.65681992 0.43141662 0.79194337 0.34318008 0.93141662 0.86487655 0.34318008 0.56858338 0.76138663 0.10262154 0.02177670 0.13599183 0.10262154 0.47822330 0.23861337 -0.10262154 0.97822330 0.86400817 -0.10262154 0.52177670 0.72799951 0.30319197 0.27956581 0.96880852 0.30319197 0.22043419 0.27200049 0.69680803 0.72043419 0.03119148 0.69680803 0.77956581 0.13927211 0.49031022 0.28203740 0.37041768 0.49031022 0.21796260 0.86072789 0.50968978 0.71796260 0.62958232 0.50968978 0.78203740 0.91465433 0.88185073 0.18031514 0.20349494 0.88185073 0.31968486 0.08534567 0.11814927 0.81968486 0.79650506 0.11814927 0.68031514 -0.02785323 0.36874113 0.07969016 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0.19046332 0.48558116 0.79890758 0.29441824 0.26438397 0.30129156 0.44119778 0.26438397 0.19870844 0.70558176 0.73561603 0.69870844 0.55880222 0.73561603 0.80129156 0.07156470 0.43542278 0.26693009 0.49301252 0.43542278 0.23306991 -0.07156470 0.56457722 0.73306991 0.50698748 0.56457722 0.76693009 0.00826457 0.65126631 0.15845038 0.34046911 0.65126631 0.34154962 -0.00826457 0.34873369 0.84154962 0.65953089 0.34873369 0.65845038 0.78840962 0.10071699 0.15553517 0.11087339 0.10071699 0.34446483 0.21159038 0.89928301 0.84446483 0.88912661 0.89928301 0.65553517 M6_341_700_D2_0.05_e4_accrate 1 9.997392 0.000000 -0.043277 4.998696 3.577586 -0.021639 -3.815640 0.000000 23.937398 Mg S O H 4 4 40 48 Direct configuration= 28 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05970890 0.88058219 0.25000000 0.94029110 0.11941781 0.75000000 0.42269340 0.89399828 0.12329576 0.68330832 0.89399828 0.37670424 0.57730660 0.10600172 0.87670424 0.31669168 0.10600172 0.62329576 0.17818822 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0.06141420 -0.00365591 0.24247446 0.06141420 0.50365591 0.30388866 0.93858580 0.00365591 0.75752554 0.93858580 0.49634409 0.73023878 0.19997805 0.30841248 0.06978317 0.19997805 0.19158752 0.26976122 0.80002195 0.69158752 0.93021683 0.80002195 0.80841248 0.67528450 0.51502435 0.29887376 0.80969115 0.51502435 0.20112624 0.32471550 0.48497565 0.70112624 0.19030885 0.48497565 0.79887376 0.29417171 0.26403954 0.30134023 0.44178875 0.26403954 0.19865977 0.70582829 0.73596046 0.69865977 0.55821125 0.73596046 0.80134023 0.07199186 0.43411526 0.26677696 0.49389288 0.43411526 0.23322304 -0.07199186 0.56588474 0.73322304 0.50610712 0.56588474 0.76677696 0.00832388 0.65093533 0.15830945 0.34074078 0.65093533 0.34169055 -0.00832388 0.34906467 0.84169055 0.65925922 0.34906467 0.65830945 0.78805328 0.10136594 0.15538692 0.11058078 0.10136594 0.34461308 0.21194672 0.89863406 0.84461308 0.88941922 0.89863406 0.65538692 M6_341_700_D2_0.05_e4_accrate 1 9.990968 0.000000 -0.045428 4.995484 3.580462 -0.022714 -3.818446 0.000000 23.912401 Mg S O H 4 4 40 48 Direct configuration= 29 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05789078 0.88421844 0.25000000 0.94210922 0.11578156 0.75000000 0.42246477 0.89331785 0.12354256 0.68421738 0.89331785 0.37645744 0.57753523 0.10668215 0.87645744 0.31578262 0.10668215 0.62354256 0.17668272 0.19536349 0.13588917 0.62795379 0.19536349 0.36411083 0.82331728 0.80463651 0.86411083 0.37204621 0.80463651 0.63588917 0.55091037 0.87891636 0.16772984 0.57017327 0.87891636 0.33227016 0.44908963 0.12108364 0.83227016 0.42982673 0.12108364 0.66772984 0.42100062 0.98253218 0.06852918 0.59646720 0.98253218 0.43147082 0.57899938 0.01746782 0.93147082 0.40353280 0.01746782 0.56852918 0.53737722 0.52298610 0.11785457 0.93963668 0.52298610 0.38214543 0.46262278 0.47701390 0.88214543 0.06036332 0.47701390 0.61785457 0.87154492 0.43928122 0.04625224 0.68917385 0.43928122 0.45374776 0.12845508 0.56071878 0.95374776 0.31082615 0.56071878 0.54625224 0.20789350 0.65690445 0.06882505 0.13520205 0.65690445 0.43117495 0.79210650 0.34309555 0.93117495 0.86479795 0.34309555 0.56882505 0.75838871 0.10516017 0.02150341 0.13645112 0.10516017 0.47849659 0.24161129 -0.10516017 0.97849659 0.86354888 -0.10516017 0.52150341 0.73026289 0.30088887 0.28009596 0.96884824 0.30088887 0.21990404 0.26973711 0.69911113 0.71990404 0.03115176 0.69911113 0.78009596 0.13882655 0.48979038 0.28243648 0.37138307 0.48979038 0.21756352 0.86117345 0.51020962 0.71756352 0.62861693 0.51020962 0.78243648 0.91330652 0.88241248 0.17966937 0.20428099 0.88241248 0.32033063 0.08669348 0.11758752 0.82033063 0.79571901 0.11758752 0.67966937 -0.03088003 0.37357361 0.07998962 0.65730642 0.37357361 0.42001038 0.03088003 0.62642639 0.92001038 0.34269358 0.62642639 0.57998962 0.71078282 0.64598713 0.05615873 0.64323005 0.64598713 0.44384127 0.28921718 0.35401287 0.94384127 0.35676995 0.35401287 0.55615873 0.27934588 0.41587395 0.06687156 0.30478017 0.41587395 0.43312844 0.72065412 0.58412605 0.93312844 0.69521983 0.58412605 0.56687156 0.32282867 0.60819541 0.09077007 0.06897592 0.60819541 0.40922993 0.67717133 0.39180459 0.90922993 0.93102408 0.39180459 0.59077007 0.65893292 0.27546328 0.05206473 0.06560381 0.27546328 0.44793527 0.34106708 0.72453672 0.94793527 0.93439619 0.72453672 0.55206473 0.69492273 0.06242000 -0.00366049 0.24265727 0.06242000 0.50366049 0.30507727 0.93758000 0.00366049 0.75734273 0.93758000 0.49633951 0.72897836 0.20182808 0.30851881 0.06919356 0.20182808 0.19148119 0.27102164 0.79817192 0.69148119 0.93080644 0.79817192 0.80851881 0.67376446 0.51623487 0.29880603 0.81000067 0.51623487 0.20119397 0.32623554 0.48376513 0.70119397 0.18999933 0.48376513 0.79880603 0.29367826 0.26335094 0.30143759 0.44297080 0.26335094 0.19856241 0.70632174 0.73664906 0.69856241 0.55702920 0.73664906 0.80143759 0.07284539 0.43150126 0.26647052 0.49565335 0.43150126 0.23352948 -0.07284539 0.56849874 0.73352948 0.50434665 0.56849874 0.76647052 0.00844221 0.65027364 0.15802746 0.34128416 0.65027364 0.34197254 -0.00844221 0.34972636 0.84197254 0.65871584 0.34972636 0.65802746 0.78734075 0.10266333 0.15509025 0.10999592 0.10266333 0.34490975 0.21265925 0.89733667 0.84490975 0.89000408 0.89733667 0.65509025 M6_341_700_D2_0.05_e4_accrate 1 9.995624 0.000000 -0.043869 4.997812 3.578377 -0.021935 -3.816412 0.000000 23.930518 Mg S O H 4 4 40 48 Direct configuration= 30 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05920745 0.88158510 0.25000000 0.94079255 0.11841490 0.75000000 0.42263083 0.89381061 0.12336354 0.68355856 0.89381061 0.37663646 0.57736917 0.10618939 0.87663646 0.31644144 0.10618939 0.62336354 0.17777369 0.19384706 0.13620031 0.62837925 0.19384706 0.36379969 0.82222631 0.80615294 0.86379969 0.37162075 0.80615294 0.63620031 0.55052056 0.87906714 0.16790199 0.57041230 0.87906714 0.33209801 0.44947944 0.12093286 0.83209801 0.42958770 0.12093286 0.66790199 0.42100780 0.98250752 0.06822389 0.59648469 0.98250752 0.43177611 0.57899220 0.01749248 0.93177611 0.40351531 0.01749248 0.56822389 0.53659039 0.52427185 0.11802109 0.93913777 0.52427185 0.38197891 0.46340961 0.47572815 0.88197891 0.06086223 0.47572815 0.61802109 0.87170811 0.43864264 0.04629323 0.68964925 0.43864264 0.45370677 0.12829189 0.56135736 0.95370677 0.31035075 0.56135736 0.54629323 0.20797226 0.65686364 0.06870814 0.13516410 0.65686364 0.43129186 0.79202774 0.34313636 0.93129186 0.86483590 0.34313636 0.56870814 0.75983744 0.10393470 0.02163571 0.13622786 0.10393470 0.47836429 0.24016256 -0.10393470 0.97836429 0.86377214 -0.10393470 0.52163571 0.72916916 0.30200064 0.27983943 0.96883020 0.30200064 0.22016057 0.27083084 0.69799936 0.72016057 0.03116980 0.69799936 0.77983943 0.13904207 0.49004132 0.28224345 0.37091661 0.49004132 0.21775655 0.86095793 0.50995868 0.71775655 0.62908339 0.50995868 0.78224345 0.91395829 0.88214131 0.17998183 0.20390040 0.88214131 0.32001817 0.08604171 0.11785869 0.82001817 0.79609960 0.11785869 0.67998183 -0.02941851 0.37124083 0.07984478 0.65817768 0.37124083 0.42015522 0.02941851 0.62875917 0.92015522 0.34182232 0.62875917 0.57984478 0.71055196 0.64601535 0.05593277 0.64343270 0.64601535 0.44406723 0.28944804 0.35398465 0.94406723 0.35656730 0.35398465 0.55593277 0.27920315 0.41584871 0.06680811 0.30494813 0.41584871 0.43319189 0.72079685 0.58415129 0.93319189 0.69505187 0.58415129 0.56680811 0.32142365 0.61101024 0.09067026 0.06756611 0.61101024 0.40932974 0.67857635 0.38898976 0.90932974 0.93243389 0.38898976 0.59067026 0.65946767 0.27538729 0.05183274 0.06514504 0.27538729 0.44816726 0.34053233 0.72461271 0.94816726 0.93485496 0.72461271 0.55183274 0.69578425 0.06169161 -0.00365713 0.24252414 0.06169161 0.50365713 0.30421575 0.93830839 0.00365713 0.75747586 0.93830839 0.49634287 0.72989145 0.20048830 0.30844169 0.06962024 0.20048830 0.19155831 0.27010855 0.79951170 0.69155831 0.93037976 0.79951170 0.80844169 0.67486628 0.51535822 0.29885523 0.80977551 0.51535822 0.20114477 0.32513372 0.48464178 0.70114477 0.19022449 0.48464178 0.79885523 0.29403646 0.26384962 0.30136701 0.44211392 0.26384962 0.19863299 0.70596354 0.73615038 0.69863299 0.55788608 0.73615038 0.80136701 0.07222791 0.43339429 0.26669288 0.49437780 0.43339429 0.23330712 -0.07222791 0.56660571 0.73330712 0.50562220 0.56660571 0.76669288 0.00835689 0.65075283 0.15823207 0.34089028 0.65075283 0.34176793 -0.00835689 0.34924717 0.84176793 0.65910972 0.34924717 0.65823207 0.78785697 0.10172377 0.15530550 0.11041925 0.10172377 0.34469450 0.21214303 0.89827623 0.84469450 0.88958075 0.89827623 0.65530550 M6_341_700_D2_0.05_e4_accrate 1 9.993847 0.000000 -0.043898 4.996923 3.579101 -0.021949 -3.815805 0.000000 23.929778 Mg S O H 4 4 40 48 Direct configuration= 31 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05881799 0.88236401 0.25000000 0.94118201 0.11763599 0.75000000 0.42260516 0.89381903 0.12332115 0.68357581 0.89381903 0.37667885 0.57739484 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0.30118644 0.27985500 0.96901077 0.30118644 0.22014500 0.27019721 0.69881356 0.72014500 0.03098923 0.69881356 0.77985500 0.13885963 0.48985875 0.28229739 0.37128162 0.48985875 0.21770261 0.86114037 0.51014125 0.71770261 0.62871838 0.51014125 0.78229739 0.91381154 0.88214935 0.17989570 0.20403910 0.88214935 0.32010430 0.08618846 0.11785065 0.82010430 0.79596090 0.11785065 0.67989570 -0.02987377 0.37203833 0.07990161 0.65783544 0.37203833 0.42009839 0.02987377 0.62796167 0.92009839 0.34216456 0.62796167 0.57990161 0.71069871 0.64591238 0.05599023 0.64338891 0.64591238 0.44400977 0.28930129 0.35408762 0.94400977 0.35661109 0.35408762 0.55599023 0.27916142 0.41598989 0.06682190 0.30484869 0.41598989 0.43317810 0.72083858 0.58401011 0.93317810 0.69515131 0.58401011 0.56682190 0.32179410 0.61006581 0.09067784 0.06814009 0.61006581 0.40932216 0.67820590 0.38993419 0.90932216 0.93185991 0.38993419 0.59067784 0.65939998 0.27516413 0.05186867 0.06543589 0.27516413 0.44813133 0.34060002 0.72483587 0.94813133 0.93456411 0.72483587 0.55186867 0.69527751 0.06190953 -0.00371034 0.24281296 0.06190953 0.50371034 0.30472249 0.93809047 0.00371034 0.75718704 0.93809047 0.49628966 0.72957791 0.20078062 0.30851256 0.06964147 0.20078062 0.19148744 0.27042209 0.79921938 0.69148744 0.93035853 0.79921938 0.80851256 0.67430104 0.51611415 0.29885585 0.80958482 0.51611415 0.20114415 0.32569896 0.48388585 0.70114415 0.19041518 0.48388585 0.79885585 0.29377057 0.26383818 0.30137639 0.44239126 0.26383818 0.19862361 0.70622943 0.73616182 0.69862361 0.55760874 0.73616182 0.80137639 0.07255981 0.43277370 0.26662190 0.49466649 0.43277370 0.23337810 -0.07255981 0.56722630 0.73337810 0.50533351 0.56722630 0.76662190 0.00826407 0.65084202 0.15815485 0.34089391 0.65084202 0.34184515 -0.00826407 0.34915798 0.84184515 0.65910609 0.34915798 0.65815485 0.78766963 0.10200291 0.15520251 0.11032747 0.10200291 0.34479749 0.21233037 0.89799709 0.84479749 0.88967253 0.89799709 0.65520251 M6_341_700_D2_0.05_e4_accrate 1 9.992606 0.000000 -0.043918 4.996303 3.579606 -0.021959 -3.815382 0.000000 23.929262 Mg S O H 4 4 40 48 Direct configuration= 32 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05854617 0.88290766 0.25000000 0.94145383 0.11709234 0.75000000 0.42258724 0.89382491 0.12329156 0.68358785 0.89382491 0.37670844 0.57741276 0.10617509 0.87670844 0.31641215 0.10617509 0.62329156 0.17765884 0.19374142 0.13609216 0.62859975 0.19374142 0.36390784 0.82234116 0.80625858 0.86390784 0.37140025 0.80625858 0.63609216 0.55055723 0.87895048 0.16784028 0.57049229 0.87895048 0.33215972 0.44944277 0.12104952 0.83215972 0.42950771 0.12104952 0.66784028 0.42105568 0.98240403 0.06836139 0.59654029 0.98240403 0.43163861 0.57894432 0.01759597 0.93163861 0.40345971 0.01759597 0.56836139 0.53670570 0.52422822 0.11802214 0.93906608 0.52422822 0.38197786 0.46329430 0.47577178 0.88197786 0.06093392 0.47577178 0.61802214 0.87118931 0.43952144 0.04627067 0.68928925 0.43952144 0.45372933 0.12881069 0.56047856 0.95372933 0.31071075 0.56047856 0.54627067 0.20823724 0.65650895 0.06885158 0.13525381 0.65650895 0.43114842 0.79176276 0.34349105 0.93114842 0.86474619 0.34349105 0.56885158 0.75909152 0.10515877 0.02169644 0.13574970 0.10515877 0.47830356 0.24090848 -0.10515877 0.97830356 0.86425030 -0.10515877 0.52169644 0.73024511 0.30061816 0.27986587 0.96913674 0.30061816 0.22013413 0.26975489 0.69938184 0.72013413 0.03086326 0.69938184 0.77986587 0.13873222 0.48973133 0.28233505 0.37153645 0.48973133 0.21766495 0.86126778 0.51026867 0.71766495 0.62846355 0.51026867 0.78233505 0.91370909 0.88215497 0.17983557 0.20413595 0.88215497 0.32016443 0.08629091 0.11784503 0.82016443 0.79586405 0.11784503 0.67983557 -0.03019154 0.37259495 0.07994128 0.65759659 0.37259495 0.42005872 0.03019154 0.62740505 0.92005872 0.34240341 0.62740505 0.57994128 0.71080116 0.64584051 0.05603034 0.64335833 0.64584051 0.44396966 0.28919884 0.35415949 0.94396966 0.35664167 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0.43234056 0.23342765 -0.07279147 0.56765944 0.73342765 0.50513203 0.56765944 0.76657235 0.00819927 0.65090428 0.15810095 0.34089645 0.65090428 0.34189905 -0.00819927 0.34909572 0.84189905 0.65910355 0.34909572 0.65810095 0.78753886 0.10219773 0.15513062 0.11026342 0.10219773 0.34486938 0.21246114 0.89780227 0.84486938 0.88973658 0.89780227 0.65513062 M6_341_700_D2_0.05_e4_accrate 1 9.991351 0.000000 -0.044426 4.995676 3.580302 -0.022213 -3.816097 0.000000 23.934481 Mg S O H 4 4 40 48 Direct configuration= 33 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05844164 0.88311672 0.25000000 0.94155836 0.11688328 0.75000000 0.42263532 0.89380594 0.12326325 0.68355874 0.89380594 0.37673675 0.57736468 0.10619406 0.87673675 0.31644126 0.10619406 0.62326325 0.17788691 0.19315536 0.13609204 0.62895773 0.19315536 0.36390796 0.82211309 0.80684464 0.86390796 0.37104227 0.80684464 0.63609204 0.55045838 0.87892630 0.16784445 0.57061532 0.87892630 0.33215555 0.44954162 0.12107370 0.83215555 0.42938468 0.12107370 0.66784445 0.42107655 0.98244648 0.06829774 0.59647697 0.98244648 0.43170226 0.57892345 0.01755352 0.93170226 0.40352303 0.01755352 0.56829774 0.53655983 0.52457148 0.11807114 0.93886869 0.52457148 0.38192886 0.46344017 0.47542852 0.88192886 0.06113131 0.47542852 0.61807114 0.87110870 0.43975617 0.04628069 0.68913513 0.43975617 0.45371931 0.12889130 0.56024383 0.95371931 0.31086487 0.56024383 0.54628069 0.20825939 0.65641120 0.06890824 0.13532941 0.65641120 0.43109176 0.79174061 0.34358880 0.93109176 0.86467059 0.34358880 0.56890824 0.75880078 0.10539837 0.02162764 0.13580085 0.10539837 0.47837236 0.24119922 -0.10539837 0.97837236 0.86419915 -0.10539837 0.52162764 0.73070303 0.30005635 0.27992231 0.96924062 0.30005635 0.22007769 0.26929697 0.69994365 0.72007769 0.03075938 0.69994365 0.77992231 0.13850680 0.48983657 0.28236808 0.37165663 0.48983657 0.21763192 0.86149320 0.51016343 0.71763192 0.62834337 0.51016343 0.78236808 0.91354002 0.88234733 0.17978208 0.20411265 0.88234733 0.32021792 0.08645998 0.11765267 0.82021792 0.79588735 0.11765267 0.67978208 -0.03050454 0.37315668 0.07995979 0.65734787 0.37315668 0.42004021 0.03050454 0.62684332 0.92004021 0.34265213 0.62684332 0.57995979 0.71065659 0.64606089 0.05606001 0.64328251 0.64606089 0.44393999 0.28934341 0.35393911 0.94393999 0.35671749 0.35393911 0.55606001 0.27904492 0.41615544 0.06683141 0.30479964 0.41615544 0.43316859 0.72095508 0.58384456 0.93316859 0.69520036 0.58384456 0.56683141 0.32241768 0.60868531 0.09070670 0.06889701 0.60868531 0.40929330 0.67758232 0.39131469 0.90929330 0.93110299 0.39131469 0.59070670 0.65920786 0.27495072 0.05194016 0.06584142 0.27495072 0.44805984 0.34079214 0.72504928 0.94805984 0.93415858 0.72504928 0.55194016 0.69459244 0.06238557 -0.00373482 0.24302199 0.06238557 0.50373482 0.30540756 0.93761443 0.00373482 0.75697801 0.93761443 0.49626518 0.72916200 0.20116221 0.30860195 0.06967579 0.20116221 0.19139805 0.27083800 0.79883779 0.69139805 0.93032421 0.79883779 0.80860195 0.67346783 0.51715334 0.29882919 0.80937883 0.51715334 0.20117081 0.32653217 0.48284666 0.70117081 0.19062117 0.48284666 0.79882919 0.29335618 0.26382373 0.30139019 0.44282008 0.26382373 0.19860981 0.70664382 0.73617627 0.69860981 0.55717992 0.73617627 0.80139019 0.07302072 0.43179696 0.26649579 0.49518231 0.43179696 0.23350421 -0.07302072 0.56820304 0.73350421 0.50481769 0.56820304 0.76649579 0.00803197 0.65116531 0.15802627 0.34080272 0.65116531 0.34197373 -0.00803197 0.34883469 0.84197373 0.65919728 0.34883469 0.65802627 0.78751894 0.10214003 0.15504951 0.11034103 0.10214003 0.34495049 0.21248106 0.89785997 0.84495049 0.88965897 0.89785997 0.65504951 M6_341_700_D2_0.05_e4_accrate 1 9.988739 0.000000 -0.045484 4.994369 3.581752 -0.022742 -3.817585 0.000000 23.945348 Mg S O H 4 4 40 48 Direct configuration= 34 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05822402 0.88355195 0.25000000 0.94177598 0.11644805 0.75000000 0.42273544 0.89376645 0.12320431 0.68349811 0.89376645 0.37679569 0.57726456 0.10623355 0.87679569 0.31650189 0.10623355 0.62320431 0.17836170 0.19193525 0.13609180 0.62970305 0.19193525 0.36390820 0.82163830 0.80806475 0.86390820 0.37029695 0.80806475 0.63609180 0.55025251 0.87887595 0.16785312 0.57087153 0.87887595 0.33214688 0.44974749 0.12112405 0.83214688 0.42912847 0.12112405 0.66785312 0.42112004 0.98253485 0.06816522 0.59634511 0.98253485 0.43183478 0.57887996 0.01746515 0.93183478 0.40365489 0.01746515 0.56816522 0.53625616 0.52528610 0.11817313 0.93845774 0.52528610 0.38182687 0.46374384 0.47471390 0.88182687 0.06154226 0.47471390 0.61817313 0.87094090 0.44024483 0.04630153 0.68881427 0.44024483 0.45369847 0.12905910 0.55975517 0.95369847 0.31118573 0.55975517 0.54630153 0.20830549 0.65620769 0.06902618 0.13548683 0.65620769 0.43097382 0.79169451 0.34379231 0.93097382 0.86451317 0.34379231 0.56902618 0.75819538 0.10589719 0.02148441 0.13590744 0.10589719 0.47851559 0.24180462 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0.89798009 0.84511935 0.88949735 0.89798009 0.65488065 M6_341_700_D2_0.05_e4_accrate 1 9.987502 0.000000 -0.044446 4.993751 3.582645 -0.022223 -3.814608 0.000000 23.948668 Mg S O H 4 4 40 48 Direct configuration= 35 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05831662 0.88336675 0.25000000 0.94168338 0.11663325 0.75000000 0.42269720 0.89393818 0.12314735 0.68336462 0.89393818 0.37685265 0.57730280 0.10606182 0.87685265 0.31663538 0.10606182 0.62314735 0.17860953 0.19127841 0.13611095 0.63011207 0.19127841 0.36388905 0.82139047 0.80872159 0.86388905 0.36988793 0.80872159 0.63611095 0.55017026 0.87895319 0.16789156 0.57087654 0.87895319 0.33210844 0.44982974 0.12104681 0.83210844 0.42912346 0.12104681 0.66789156 0.42117768 0.98250960 0.06809136 0.59631272 0.98250960 0.43190864 0.57882232 0.01749040 0.93190864 0.40368728 0.01749040 0.56809136 0.53616803 0.52539511 0.11821398 0.93843687 0.52539511 0.38178602 0.46383197 0.47460489 0.88178602 0.06156313 0.47460489 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0.80141575 0.07367155 0.43004663 0.26622586 0.49628182 0.43004663 0.23377414 -0.07367155 0.56995337 0.73377414 0.50371818 0.56995337 0.76622586 0.00741081 0.65220299 0.15778874 0.34038620 0.65220299 0.34221126 -0.00741081 0.34779701 0.84221126 0.65961380 0.34779701 0.65778874 0.78749682 0.10187864 0.15478855 0.11062454 0.10187864 0.34521145 0.21250318 0.89812136 0.84521145 0.88937546 0.89812136 0.65478855 M6_341_700_D2_0.05_e4_accrate 1 9.986921 0.000000 -0.043958 4.993460 3.583065 -0.021979 -3.813209 0.000000 23.950229 Mg S O H 4 4 40 48 Direct configuration= 36 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05836014 0.88327973 0.25000000 0.94163986 0.11672027 0.75000000 0.42267925 0.89401888 0.12312058 0.68330188 0.89401888 0.37687942 0.57732075 0.10598112 0.87687942 0.31669812 0.10598112 0.62312058 0.17872596 0.19096976 0.13611995 0.63030427 0.19096976 0.36388005 0.82127404 0.80903024 0.86388005 0.36969573 0.80903024 0.63611995 0.55013160 0.87898949 0.16790962 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0.06963706 0.20180628 0.19129721 0.27144334 0.79819372 0.69129721 0.93036294 0.79819372 0.80870279 0.67202954 0.51848365 0.29866975 0.80948681 0.51848365 0.20133025 0.32797046 0.48151635 0.70133025 0.19051319 0.48151635 0.79866975 0.29245283 0.26390735 0.30142067 0.44363982 0.26390735 0.19857933 0.70754717 0.73609265 0.69857933 0.55636018 0.73609265 0.80142067 0.07375311 0.42975594 0.26617393 0.49649095 0.42975594 0.23382607 -0.07375311 0.57024406 0.73382607 0.50350905 0.57024406 0.76617393 0.00728261 0.65243523 0.15775016 0.34028216 0.65243523 0.34224984 -0.00728261 0.34756477 0.84224984 0.65971784 0.34756477 0.65775016 0.78750594 0.10181225 0.15474527 0.11068181 0.10181225 0.34525473 0.21249406 0.89818775 0.84525473 0.88931819 0.89818775 0.65474527 M6_341_700_D2_0.05_e4_accrate 1 9.984991 0.000000 -0.043173 4.992496 3.583852 -0.021587 -3.810597 0.000000 23.948841 Mg S O H 4 4 40 48 Direct configuration= 37 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05858857 0.88282286 0.25000000 0.94141143 0.11717714 0.75000000 0.42276694 0.89388313 0.12313748 0.68334993 0.89388313 0.37686252 0.57723306 0.10611687 0.87686252 0.31665007 0.10611687 0.62313748 0.17873748 0.19085045 0.13612637 0.63041207 0.19085045 0.36387363 0.82126252 0.80914955 0.86387363 0.36958793 0.80914955 0.63612637 0.55002620 0.87921474 0.16791214 0.57075907 0.87921474 0.33208786 0.44997380 0.12078526 0.83208786 0.42924093 0.12078526 0.66791214 0.42124950 0.98243613 0.06803326 0.59631437 0.98243613 0.43196674 0.57875050 0.01756387 0.93196674 0.40368563 0.01756387 0.56803326 0.53613614 0.52538045 0.11822352 0.93848341 0.52538045 0.38177648 0.46386386 0.47461955 0.88177648 0.06151659 0.47461955 0.61822352 0.87045724 0.44107933 0.04634783 0.68846343 0.44107933 0.45365217 0.12954276 0.55892067 0.95365217 0.31153657 0.55892067 0.54634783 0.20826100 0.65618929 0.06914364 0.13554971 0.65618929 0.43085636 0.79173900 0.34381071 0.93085636 0.86445029 0.34381071 0.56914364 0.75733866 0.10710308 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0.15470036 0.11072828 0.10174569 0.34529964 0.21247397 0.89825431 0.84529964 0.88927172 0.89825431 0.65470036 M6_341_700_D2_0.05_e4_accrate 1 9.979976 0.000000 -0.041134 4.989988 3.585898 -0.020567 -3.803807 0.000000 23.945233 Mg S O H 4 4 40 48 Direct configuration= 38 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05918222 0.88163556 0.25000000 0.94081778 0.11836444 0.75000000 0.42299484 0.89353036 0.12318143 0.68347479 0.89353036 0.37681857 0.57700516 0.10646964 0.87681857 0.31652521 0.10646964 0.62318143 0.17876734 0.19054038 0.13614308 0.63069228 0.19054038 0.36385692 0.82123266 0.80945962 0.86385692 0.36930772 0.80945962 0.63614308 0.54975227 0.87980011 0.16791869 0.57044762 0.87980011 0.33208131 0.45024773 0.12019989 0.83208131 0.42955238 0.12019989 0.66791869 0.42136572 0.98227606 0.06797243 0.59635822 0.98227606 0.43202757 0.57863428 0.01772394 0.93202757 0.40364178 0.01772394 0.56797243 0.53616092 0.52520925 0.11819842 0.93862984 0.52520925 0.38180158 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0.70814165 0.73566829 0.69853695 0.55619006 0.73566829 0.80146305 0.07399801 0.42907277 0.26596220 0.49692921 0.42907277 0.23403780 -0.07399801 0.57092723 0.73403780 0.50307079 0.57092723 0.76596220 0.00677361 0.65340694 0.15757461 0.33981945 0.65340694 0.34242539 -0.00677361 0.34659306 0.84242539 0.66018055 0.34659306 0.65757461 0.78757825 0.10157271 0.15458361 0.11084904 0.10157271 0.34541639 0.21242175 0.89842729 0.84541639 0.88915096 0.89842729 0.65458361 M6_341_700_D2_0.05_e4_accrate 1 9.978999 0.000000 -0.040552 4.989499 3.586296 -0.020276 -3.802043 0.000000 23.943957 Mg S O H 4 4 40 48 Direct configuration= 39 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05930140 0.88139719 0.25000000 0.94069860 0.11860281 0.75000000 0.42300588 0.89349170 0.12318127 0.68350242 0.89349170 0.37681873 0.57699412 0.10650830 0.87681873 0.31649758 0.10650830 0.62318127 0.17878206 0.19047600 0.13614421 0.63074193 0.19047600 0.36385579 0.82121794 0.80952400 0.86385579 0.36925807 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0.49058177 0.21757842 0.86308169 0.50941823 0.71757842 0.62750007 0.50941823 0.78242158 0.91280799 0.88310475 0.17950859 0.20408726 0.88310475 0.32049141 0.08719201 0.11689525 0.82049141 0.79591274 0.11689525 0.67950859 -0.03154682 0.37550181 0.08002074 0.65604500 0.37550181 0.41997926 0.03154682 0.62449819 0.91997926 0.34395500 0.62449819 0.58002074 0.70934293 0.64768002 0.05601266 0.64297705 0.64768002 0.44398734 0.29065707 0.35231998 0.94398734 0.35702295 0.35231998 0.55601266 0.27801851 0.41653715 0.06673452 0.30544434 0.41653715 0.43326548 0.72198149 0.58346285 0.93326548 0.69455566 0.58346285 0.56673452 0.32419269 0.60525176 0.09084345 0.07055555 0.60525176 0.40915655 0.67580731 0.39474824 0.90915655 0.92944445 0.39474824 0.59084345 0.65890173 0.27349105 0.05200661 0.06760723 0.27349105 0.44799339 0.34109827 0.72650895 0.94799339 0.93239277 0.72650895 0.55200661 0.69230728 0.06480712 -0.00363588 0.24288559 0.06480712 0.50363588 0.30769272 0.93519288 0.00363588 0.75711441 0.93519288 0.49636412 0.72865961 0.20150036 0.30884776 0.06984003 0.20150036 0.19115224 0.27134039 0.79849964 0.69115224 0.93015997 0.79849964 0.80884776 0.67146322 0.51880946 0.29855528 0.80972731 0.51880946 0.20144472 0.32853678 0.48119054 0.70144472 0.19027269 0.48119054 0.79855528 0.29174538 0.26443973 0.30146696 0.44381489 0.26443973 0.19853304 0.70825462 0.73556027 0.69853304 0.55618511 0.73556027 0.80146696 0.07400584 0.42897033 0.26592576 0.49702384 0.42897033 0.23407424 -0.07400584 0.57102967 0.73407424 0.50297616 0.57102967 0.76592576 0.00671161 0.65352505 0.15754887 0.33976334 0.65352505 0.34245113 -0.00671161 0.34647495 0.84245113 0.66023666 0.34647495 0.65754887 0.78759360 0.10153826 0.15456398 0.11086813 0.10153826 0.34543602 0.21240640 0.89846174 0.84543602 0.88913187 0.89846174 0.65456398 M6_341_700_D2_0.05_e4_accrate 1 9.976067 0.000000 -0.038805 4.988033 3.587492 -0.019403 -3.796751 0.000000 23.940130 Mg S O H 4 4 40 48 Direct configuration= 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05965891 0.88068219 0.25000000 0.94034109 0.11931781 0.75000000 0.42303897 0.89337573 0.12318079 0.68358530 0.89337573 0.37681921 0.57696103 0.10662427 0.87681921 0.31641470 0.10662427 0.62318079 0.17882621 0.19028289 0.13614761 0.63089091 0.19028289 0.36385239 0.82117379 0.80971711 0.86385239 0.36910909 0.80971711 0.63614761 0.54956924 0.88028225 0.16792858 0.57014851 0.88028225 0.33207142 0.45043076 0.11971775 0.83207142 0.42985149 0.11971775 0.66792858 0.42147017 0.98207385 0.06797020 0.59645598 0.98207385 0.43202980 0.57852983 0.01792615 0.93202980 0.40354402 0.01792615 0.56797020 0.53621944 0.52506201 0.11817488 0.93871855 0.52506201 0.38182512 0.46378056 0.47493799 0.88182512 0.06128145 0.47493799 0.61817488 0.86985125 0.44200143 0.04643032 0.68814732 0.44200143 0.45356968 0.13014875 0.55799857 0.95356968 0.31185268 0.55799857 0.54643032 0.20837240 0.65573786 0.06927656 0.13588974 0.65573786 0.43072344 0.79162760 0.34426214 0.93072344 0.86411026 0.34426214 0.56927656 0.75665714 0.10792900 0.02127750 0.13541386 0.10792900 0.47872250 0.24334286 -0.10792900 0.97872250 0.86458614 -0.10792900 0.52127750 0.73218012 0.29827695 0.28049485 0.96954293 0.29827695 0.21950515 0.26781988 0.70172305 0.71950515 0.03045707 0.70172305 0.78049485 0.13675418 0.49058835 0.28241302 0.37265747 0.49058835 0.21758698 0.86324582 0.50941165 0.71758698 0.62734253 0.50941165 0.78241302 0.91271358 0.88322902 0.17947837 0.20405740 0.88322902 0.32052163 0.08728642 0.11677098 0.82052163 0.79594260 0.11677098 0.67947837 -0.03158876 0.37568412 0.08001201 0.65590464 0.37568412 0.41998799 0.03158876 0.62431588 0.91998799 0.34409536 0.62431588 0.58001201 0.70902382 0.64803764 0.05597190 0.64293854 0.64803764 0.44402810 0.29097618 0.35196236 0.94402810 0.35706146 0.35196236 0.55597190 0.27775491 0.41669276 0.06670500 0.30555233 0.41669276 0.43329500 0.72224509 0.58330724 0.93329500 0.69444767 0.58330724 0.56670500 0.32433675 0.60494899 0.09085758 0.07071426 0.60494899 0.40914242 0.67566325 0.39505101 0.90914242 0.92928574 0.39505101 0.59085758 0.65887421 0.27324993 0.05200713 0.06787586 0.27324993 0.44799287 0.34112579 0.72675007 0.94799287 0.93212414 0.72675007 0.55200713 0.69191820 0.06521595 -0.00362953 0.24286585 0.06521595 0.50362953 0.30808180 0.93478405 0.00362953 0.75713415 0.93478405 0.49637047 0.72871741 0.20133082 0.30892392 0.06995177 0.20133082 0.19107608 0.27128259 0.79866918 0.69107608 0.93004823 0.79866918 0.80892392 0.67123960 0.51902431 0.29852860 0.80973609 0.51902431 0.20147140 0.32876040 0.48097569 0.70147140 0.19026391 0.48097569 0.79852860 0.29140647 0.26476375 0.30147870 0.44382978 0.26476375 0.19852130 0.70859353 0.73523625 0.69852130 0.55617022 0.73523625 0.80147870 0.07402930 0.42866302 0.26581644 0.49730768 0.42866302 0.23418356 -0.07402930 0.57133698 0.73418356 0.50269232 0.57133698 0.76581644 0.00652565 0.65387936 0.15747166 0.33959500 0.65387936 0.34252834 -0.00652565 0.34612064 0.84252834 0.66040500 0.34612064 0.65747166 0.78763966 0.10143493 0.15450508 0.11092541 0.10143493 0.34549492 0.21236034 0.89856507 0.84549492 0.88907459 0.89856507 0.65450508 M6_341_700_D2_0.05_e4_accrate 1 9.970203 0.000000 -0.035312 4.985102 3.589882 -0.017656 -3.786166 0.000000 23.932474 Mg S O H 4 4 40 48 Direct configuration= 41 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06037368 0.87925265 0.25000000 0.93962632 0.12074735 0.75000000 0.42310510 0.89314385 0.12317983 0.68375105 0.89314385 0.37682017 0.57689490 0.10685615 0.87682017 0.31624895 0.10685615 0.62317983 0.17891441 0.18989678 0.13615441 0.63118881 0.18989678 0.36384559 0.82108559 0.81010322 0.86384559 0.36881119 0.81010322 0.63615441 0.54929484 0.88100521 0.16794341 0.56969995 0.88100521 0.33205659 0.45070516 0.11899479 0.83205659 0.43030005 0.11899479 0.66794341 0.42162679 0.98177064 0.06796685 0.59660257 0.98177064 0.43203315 0.57837321 0.01822936 0.93203315 0.40339743 0.01822936 0.56796685 0.53630719 0.52484124 0.11813956 0.93885157 0.52484124 0.38186044 0.46369281 0.47515876 0.88186044 0.06114843 0.47515876 0.61813956 0.86956643 0.44242614 0.04647540 0.68800744 0.44242614 0.45352460 0.13043357 0.55757386 0.95352460 0.31199256 0.55757386 0.54647540 0.20840955 0.65545821 0.06935487 0.13613224 0.65545821 0.43064513 0.79159045 0.34454179 0.93064513 0.86386776 0.34454179 0.56935487 0.75626148 0.10854135 0.02118836 0.13519717 0.10854135 0.47881164 0.24373852 -0.10854135 0.97881164 0.86480283 -0.10854135 0.52118836 0.73229223 0.29797145 0.28056701 0.96973632 0.29797145 0.21943299 0.26770777 0.70202855 0.71943299 0.03026368 0.70202855 0.78056701 0.13642586 0.49060151 0.28239591 0.37297263 0.49060151 0.21760409 0.86357414 0.50939849 0.71760409 0.62702737 0.50939849 0.78239591 0.91252483 0.88347747 0.17941793 0.20399770 0.88347747 0.32058207 0.08747517 0.11652253 0.82058207 0.79600230 0.11652253 0.67941793 -0.03167255 0.37604861 0.07999456 0.65562394 0.37604861 0.42000544 0.03167255 0.62395139 0.92000544 0.34437606 0.62395139 0.57999456 0.70838569 0.64875265 0.05589040 0.64286166 0.64875265 0.44410960 0.29161431 0.35124735 0.94410960 0.35713834 0.35124735 0.55589040 0.27722768 0.41700388 0.06664598 0.30576844 0.41700388 0.43335402 0.72277232 0.58299612 0.93335402 0.69423156 0.58299612 0.56664598 0.32462475 0.60434364 0.09088584 0.07103161 0.60434364 0.40911416 0.67537525 0.39565636 0.90911416 0.92896839 0.39565636 0.59088584 0.65881901 0.27276786 0.05200820 0.06841313 0.27276786 0.44799180 0.34118099 0.72723214 0.94799180 0.93158687 0.72723214 0.55200820 0.69114007 0.06603333 -0.00361682 0.24282661 0.06603333 0.50361682 0.30885993 0.93396667 0.00361682 0.75717339 0.93396667 0.49638318 0.72883288 0.20099184 0.30907629 0.07017528 0.20099184 0.19092371 0.27116712 0.79900816 0.69092371 0.92982472 0.79900816 0.80907629 0.67079237 0.51945386 0.29847524 0.80975377 0.51945386 0.20152476 0.32920763 0.48054614 0.70152476 0.19024623 0.48054614 0.79847524 0.29072866 0.26541159 0.30150220 0.44385976 0.26541159 0.19849780 0.70927134 0.73458841 0.69849780 0.55614024 0.73458841 0.80150220 0.07407614 0.42804862 0.26559779 0.49787524 0.42804862 0.23440221 -0.07407614 0.57195138 0.73440221 0.50212476 0.57195138 0.76559779 0.00615390 0.65458774 0.15731721 0.33925836 0.65458774 0.34268279 -0.00615390 0.34541226 0.84268279 0.66074164 0.34541226 0.65731721 0.78773179 0.10122834 0.15438727 0.11103986 0.10122834 0.34561273 0.21226821 0.89877166 0.84561273 0.88896014 0.89877166 0.65438727 M6_341_700_D2_0.05_e4_accrate 1 9.969188 0.000000 -0.035168 4.984594 3.589842 -0.017584 -3.785443 0.000000 23.930287 Mg S O H 4 4 40 48 Direct configuration= 42 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06034575 0.87930849 0.25000000 0.93965425 0.12069151 0.75000000 0.42306089 0.89320682 0.12317864 0.68373229 0.89320682 0.37682136 0.57693911 0.10679318 0.87682136 0.31626771 0.10679318 0.62317864 0.17894070 0.18985258 0.13614547 0.63120672 0.18985258 0.36385453 0.82105930 0.81014742 0.86385453 0.36879328 0.81014742 0.63614547 0.54929374 0.88097970 0.16793289 0.56972656 0.88097970 0.33206711 0.45070626 0.11902030 0.83206711 0.43027344 0.11902030 0.66793289 0.42163429 0.98173567 0.06798169 0.59663004 0.98173567 0.43201831 0.57836571 0.01826433 0.93201831 0.40336996 0.01826433 0.56798169 0.53631897 0.52489161 0.11814376 0.93878942 0.52489161 0.38185624 0.46368103 0.47510839 0.88185624 0.06121058 0.47510839 0.61814376 0.86959566 0.44232892 0.04645722 0.68807541 0.44232892 0.45354278 0.13040434 0.55767108 0.95354278 0.31192459 0.55767108 0.54645722 0.20834697 0.65552767 0.06934645 0.13612536 0.65552767 0.43065355 0.79165303 0.34447233 0.93065355 0.86387464 0.34447233 0.56934645 0.75623450 0.10860608 0.02119825 0.13515942 0.10860608 0.47880175 0.24376550 -0.10860608 0.97880175 0.86484058 -0.10860608 0.52119825 0.73232044 0.29784541 0.28054249 0.96983415 0.29784541 0.21945751 0.26767956 0.70215459 0.71945751 0.03016585 0.70215459 0.78054249 0.13642613 0.49061756 0.28239223 0.37295632 0.49061756 0.21760777 0.86357387 0.50938244 0.71760777 0.62704368 0.50938244 0.78239223 0.91253267 0.88344832 0.17940492 0.20401901 0.88344832 0.32059508 0.08746733 0.11655168 0.82059508 0.79598099 0.11655168 0.67940492 -0.03172106 0.37611037 0.07999269 0.65561069 0.37611037 0.42000731 0.03172106 0.62388963 0.92000731 0.34438931 0.62388963 0.57999269 0.70838777 0.64875771 0.05589268 0.64285453 0.64875771 0.44410732 0.29161223 0.35124229 0.94410732 0.35714547 0.35124229 0.55589268 0.27721399 0.41701455 0.06664648 0.30577146 0.41701455 0.43335352 0.72278601 0.58298545 0.93335352 0.69422854 0.58298545 0.56664648 0.32461021 0.60432011 0.09088368 0.07106968 0.60432011 0.40911632 0.67538979 0.39567989 0.90911632 0.92893032 0.39567989 0.59088368 0.65883911 0.27275898 0.05201037 0.06840191 0.27275898 0.44798963 0.34116089 0.72724102 0.94798963 0.93159809 0.72724102 0.55201037 0.69110404 0.06602674 -0.00363619 0.24286922 0.06602674 0.50363619 0.30889596 0.93397326 0.00363619 0.75713078 0.93397326 0.49636381 0.72885423 0.20097971 0.30909649 0.07016605 0.20097971 0.19090351 0.27114577 0.79902029 0.69090351 0.92983395 0.79902029 0.80909649 0.67078899 0.51948189 0.29848636 0.80972913 0.51948189 0.20151364 0.32921101 0.48051811 0.70151364 0.19027087 0.48051811 0.79848636 0.29070112 0.26544797 0.30150759 0.44385090 0.26544797 0.19849241 0.70929888 0.73455203 0.69849241 0.55614910 0.73455203 0.80150759 0.07402910 0.42802759 0.26557689 0.49794331 0.42802759 0.23442311 -0.07402910 0.57197241 0.73442311 0.50205669 0.57197241 0.76557689 0.00616754 0.65457208 0.15731506 0.33926038 0.65457208 0.34268494 -0.00616754 0.34542792 0.84268494 0.66073962 0.34542792 0.65731506 0.78772670 0.10127619 0.15439430 0.11099711 0.10127619 0.34560570 0.21227330 0.89872381 0.84560570 0.88900289 0.89872381 0.65439430 M6_341_700_D2_0.05_e4_accrate 1 9.966405 0.000000 -0.034773 4.983202 3.589732 -0.017386 -3.783458 0.000000 23.924286 Mg S O H 4 4 40 48 Direct configuration= 43 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06026915 0.87946170 0.25000000 0.93973085 0.12053830 0.75000000 0.42293960 0.89337956 0.12317538 0.68368084 0.89337956 0.37682462 0.57706040 0.10662044 0.87682462 0.31631916 0.10662044 0.62317538 0.17901284 0.18973132 0.13612093 0.63125584 0.18973132 0.36387907 0.82098716 0.81026868 0.86387907 0.36874416 0.81026868 0.63612093 0.54929069 0.88090973 0.16790401 0.56979958 0.88090973 0.33209599 0.45070931 0.11909027 0.83209599 0.43020042 0.11909027 0.66790401 0.42165485 0.98163973 0.06802241 0.59670542 0.98163973 0.43197759 0.57834515 0.01836027 0.93197759 0.40329458 0.01836027 0.56802241 0.53635130 0.52502980 0.11815528 0.93861890 0.52502980 0.38184472 0.46364870 0.47497020 0.88184472 0.06138110 0.47497020 0.61815528 0.86967588 0.44206221 0.04640733 0.68826191 0.44206221 0.45359267 0.13032412 0.55793779 0.95359267 0.31173809 0.55793779 0.54640733 0.20817527 0.65571825 0.06932337 0.13610648 0.65571825 0.43067663 0.79182473 0.34428175 0.93067663 0.86389352 0.34428175 0.56932337 0.75616048 0.10878366 0.02122541 0.13505586 0.10878366 0.47877459 0.24383952 -0.10878366 0.97877459 0.86494414 -0.10878366 0.52122541 0.73239782 0.29749961 0.28047523 0.97010257 0.29749961 0.21952477 0.26760218 0.70250039 0.71952477 0.02989743 0.70250039 0.78047523 0.13642686 0.49066159 0.28238214 0.37291155 0.49066159 0.21761786 0.86357314 0.50933841 0.71761786 0.62708845 0.50933841 0.78238214 0.91255419 0.88336833 0.17936924 0.20407748 0.88336833 0.32063076 0.08744581 0.11663167 0.82063076 0.79592252 0.11663167 0.67936924 -0.03185413 0.37627979 0.07998756 0.65557434 0.37627979 0.42001244 0.03185413 0.62372021 0.92001244 0.34442566 0.62372021 0.57998756 0.70839346 0.64877158 0.05589894 0.64283496 0.64877158 0.44410106 0.29160654 0.35122842 0.94410106 0.35716504 0.35122842 0.55589894 0.27717642 0.41704385 0.06664786 0.30577973 0.41704385 0.43335214 0.72282358 0.58295615 0.93335214 0.69422027 0.58295615 0.56664786 0.32457030 0.60425557 0.09087773 0.07117413 0.60425557 0.40912227 0.67542970 0.39574443 0.90912227 0.92882587 0.39574443 0.59087773 0.65889425 0.27273461 0.05201632 0.06837114 0.27273461 0.44798368 0.34110575 0.72726539 0.94798368 0.93162886 0.72726539 0.55201632 0.69100518 0.06600867 -0.00368936 0.24298616 0.06600867 0.50368936 0.30899482 0.93399133 0.00368936 0.75701384 0.93399133 0.49631064 0.72891281 0.20094645 0.30915191 0.07014074 0.20094645 0.19084809 0.27108719 0.79905355 0.69084809 0.92985926 0.79905355 0.80915191 0.67077969 0.51955877 0.29851688 0.80966153 0.51955877 0.20148312 0.32922031 0.48044123 0.70148312 0.19033847 0.48044123 0.79851688 0.29062558 0.26554780 0.30152238 0.44382662 0.26554780 0.19847762 0.70937442 0.73445220 0.69847762 0.55617338 0.73445220 0.80152238 0.07390001 0.42796990 0.26551957 0.49813009 0.42796990 0.23448043 -0.07390001 0.57203010 0.73448043 0.50186991 0.57203010 0.76551957 0.00620497 0.65452912 0.15730919 0.33926592 0.65452912 0.34269081 -0.00620497 0.34547088 0.84269081 0.66073408 0.34547088 0.65730919 0.78771272 0.10140746 0.15441359 0.11087982 0.10140746 0.34558641 0.21228728 0.89859254 0.84558641 0.88912018 0.89859254 0.65441359 M6_341_700_D2_0.05_e4_accrate 1 9.964407 0.000000 -0.034982 4.982203 3.589685 -0.017491 -3.783214 0.000000 23.921218 Mg S O H 4 4 40 48 Direct configuration= 44 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06021599 0.87956802 0.25000000 0.93978401 0.12043198 0.75000000 0.42293388 0.89336398 0.12318128 0.68370214 0.89336398 0.37681872 0.57706612 0.10663602 0.87681872 0.31629786 0.10663602 0.62318128 0.17896427 0.18977210 0.13611018 0.63126363 0.18977210 0.36388982 0.82103573 0.81022790 0.86388982 0.36873637 0.81022790 0.63611018 0.54932558 0.88085685 0.16789858 0.56981757 0.88085685 0.33210142 0.45067442 0.11914315 0.83210142 0.43018243 0.11914315 0.66789858 0.42165494 0.98164076 0.06802323 0.59670430 0.98164076 0.43197677 0.57834506 0.01835924 0.93197677 0.40329570 0.01835924 0.56802323 0.53637914 0.52506536 0.11816313 0.93855550 0.52506536 0.38183687 0.46362086 0.47493464 0.88183687 0.06144450 0.47493464 0.61816313 0.86968914 0.44196069 0.04638530 0.68835017 0.44196069 0.45361470 0.13031086 0.55803931 0.95361470 0.31164983 0.55803931 0.54638530 0.20809102 0.65579969 0.06931178 0.13610930 0.65579969 0.43068822 0.79190898 0.34420031 0.93068822 0.86389070 0.34420031 0.56931178 0.75611876 0.10876726 0.02120910 0.13511397 0.10876726 0.47879090 0.24388124 -0.10876726 0.97879090 0.86488603 -0.10876726 0.52120910 0.73236671 0.29748495 0.28046097 0.97014834 0.29748495 0.21953903 0.26763329 0.70251505 0.71953903 0.02985166 0.70251505 0.78046097 0.13637618 0.49065734 0.28236249 0.37296647 0.49065734 0.21763751 0.86362382 0.50934266 0.71763751 0.62703353 0.50934266 0.78236249 0.91257059 0.88333584 0.17935853 0.20409357 0.88333584 0.32064147 0.08742941 0.11666416 0.82064147 0.79590643 0.11666416 0.67935853 -0.03194124 0.37637600 0.07997848 0.65556524 0.37637600 0.42002152 0.03194124 0.62362400 0.92002152 0.34443476 0.62362400 0.57997848 0.70844752 0.64870947 0.05589837 0.64284302 0.64870947 0.44410163 0.29155248 0.35129053 0.94410163 0.35715698 0.35129053 0.55589837 0.27714578 0.41708286 0.06664824 0.30577136 0.41708286 0.43335176 0.72285422 0.58291714 0.93335176 0.69422864 0.58291714 0.56664824 0.32452434 0.60424286 0.09087176 0.07123280 0.60424286 0.40912824 0.67547566 0.39575714 0.90912824 0.92876720 0.39575714 0.59087176 0.65888037 0.27281093 0.05203502 0.06830870 0.27281093 0.44796498 0.34111963 0.72718907 0.94796498 0.93169130 0.72718907 0.55203502 0.69099685 0.06602400 -0.00370606 0.24297914 0.06602400 0.50370606 0.30900315 0.93397600 0.00370606 0.75702086 0.93397600 0.49629394 0.72896181 0.20092893 0.30917621 0.07010925 0.20092893 0.19082379 0.27103819 0.79907107 0.69082379 0.92989075 0.79907107 0.80917621 0.67083683 0.51942111 0.29852008 0.80974206 0.51942111 0.20147992 0.32916317 0.48057889 0.70147992 0.19025794 0.48057889 0.79852008 0.29059532 0.26558979 0.30153256 0.44381489 0.26558979 0.19846744 0.70940468 0.73441021 0.69846744 0.55618511 0.73441021 0.80153256 0.07385518 0.42798369 0.26549572 0.49816113 0.42798369 0.23450428 -0.07385518 0.57201631 0.73450428 0.50183887 0.57201631 0.76549572 0.00625178 0.65444674 0.15730041 0.33930148 0.65444674 0.34269959 -0.00625178 0.34555326 0.84269959 0.66069852 0.34555326 0.65730041 0.78768695 0.10152107 0.15442339 0.11079198 0.10152107 0.34557661 0.21231305 0.89847893 0.84557661 0.88920802 0.89847893 0.65442339 M6_341_700_D2_0.05_e4_accrate 1 9.958413 0.000000 -0.035612 4.979207 3.589546 -0.017806 -3.782481 0.000000 23.912012 Mg S O H 4 4 40 48 Direct configuration= 45 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06005651 0.87988697 0.25000000 0.93994349 0.12011303 0.75000000 0.42291669 0.89331725 0.12319897 0.68376605 0.89331725 0.37680103 0.57708331 0.10668275 0.87680103 0.31623395 0.10668275 0.62319897 0.17881854 0.18989443 0.13607791 0.63128703 0.18989443 0.36392209 0.82118146 0.81010557 0.86392209 0.36871297 0.81010557 0.63607791 0.54943024 0.88069821 0.16788230 0.56987155 0.88069821 0.33211770 0.45056976 0.11930179 0.83211770 0.43012845 0.11930179 0.66788230 0.42165521 0.98164385 0.06802567 0.59670094 0.98164385 0.43197433 0.57834479 0.01835615 0.93197433 0.40329906 0.01835615 0.56802567 0.53646268 0.52517205 0.11818668 0.93836527 0.52517205 0.38181332 0.46353732 0.47482795 0.88181332 0.06163473 0.47482795 0.61818668 0.86972890 0.44165611 0.04631922 0.68861499 0.44165611 0.45368078 0.13027110 0.55834389 0.95368078 0.31138501 0.55834389 0.54631922 0.20783824 0.65604400 0.06927702 0.13611776 0.65604400 0.43072298 0.79216176 0.34395600 0.93072298 0.86388224 0.34395600 0.56927702 0.75599358 0.10871808 0.02116015 0.13528834 0.10871808 0.47883985 0.24400642 -0.10871808 0.97883985 0.86471166 -0.10871808 0.52116015 0.73227333 0.29744096 0.28041819 0.97028570 0.29744096 0.21958181 0.26772667 0.70255904 0.71958181 0.02971430 0.70255904 0.78041819 0.13622413 0.49064460 0.28230355 0.37313127 0.49064460 0.21769645 0.86377587 0.50935540 0.71769645 0.62686873 0.50935540 0.78230355 0.91261978 0.88323836 0.17932638 0.20414186 0.88323836 0.32067362 0.08738022 0.11676164 0.82067362 0.79585814 0.11676164 0.67932638 -0.03220259 0.37666464 0.07995122 0.65553795 0.37666464 0.42004878 0.03220259 0.62333536 0.92004878 0.34446205 0.62333536 0.57995122 0.70860970 0.64852312 0.05589668 0.64286718 0.64852312 0.44410332 0.29139030 0.35147688 0.94410332 0.35713282 0.35147688 0.55589668 0.27705385 0.41719988 0.06664940 0.30574627 0.41719988 0.43335060 0.72294615 0.58280012 0.93335060 0.69425373 0.58280012 0.56664940 0.32438641 0.60420475 0.09085385 0.07140884 0.60420475 0.40914615 0.67561359 0.39579525 0.90914615 0.92859116 0.39579525 0.59085385 0.65883873 0.27303991 0.05209112 0.06812137 0.27303991 0.44790888 0.34116127 0.72696009 0.94790888 0.93187863 0.72696009 0.55209112 0.69097188 0.06607002 -0.00375615 0.24295810 0.06607002 0.50375615 0.30902812 0.93392998 0.00375615 0.75704190 0.93392998 0.49624385 0.72910884 0.20087639 0.30924914 0.07001476 0.20087639 0.19075086 0.27089116 0.79912361 0.69075086 0.92998524 0.79912361 0.80924914 0.67100824 0.51900813 0.29852969 0.80998364 0.51900813 0.20147031 0.32899176 0.48099187 0.70147031 0.19001636 0.48099187 0.79852969 0.29050454 0.26571574 0.30156311 0.44377972 0.26571574 0.19843689 0.70949546 0.73428426 0.69843689 0.55622028 0.73428426 0.80156311 0.07372067 0.42802504 0.26542419 0.49825429 0.42802504 0.23457581 -0.07372067 0.57197496 0.73457581 0.50174571 0.57197496 0.76542419 0.00639223 0.65419961 0.15727408 0.33940816 0.65419961 0.34272592 -0.00639223 0.34580039 0.84272592 0.66059184 0.34580039 0.65727408 0.78760967 0.10186189 0.15445279 0.11052844 0.10186189 0.34554721 0.21239033 0.89813811 0.84554721 0.88947156 0.89813811 0.65445279 M6_341_700_D2_0.05_e4_accrate 1 9.955907 0.000000 -0.035554 4.977953 3.589658 -0.017777 -3.781405 0.000000 23.907987 Mg S O H 4 4 40 48 Direct configuration= 46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05999417 0.88001166 0.25000000 0.94000583 0.11998834 0.75000000 0.42289925 0.89338257 0.12319339 0.68371818 0.89338257 0.37680661 0.57710075 0.10661743 0.87680661 0.31628182 0.10661743 0.62319339 0.17866606 0.19003662 0.13606982 0.63129732 0.19003662 0.36393018 0.82133394 0.80996338 0.86393018 0.36870268 0.80996338 0.63606982 0.54954118 0.88064102 0.16790462 0.56981780 0.88064102 0.33209538 0.45045882 0.11935898 0.83209538 0.43018220 0.11935898 0.66790462 0.42164050 0.98170513 0.06800748 0.59665437 0.98170513 0.43199252 0.57835950 0.01829487 0.93199252 0.40334563 0.01829487 0.56800748 0.53656271 0.52498102 0.11819716 0.93845626 0.52498102 0.38180284 0.46343729 0.47501898 0.88180284 0.06154374 0.47501898 0.61819716 0.86972982 0.44155235 0.04629454 0.68871783 0.44155235 0.45370546 0.13027018 0.55844765 0.95370546 0.31128217 0.55844765 0.54629454 0.20771693 0.65614355 0.06926585 0.13613952 0.65614355 0.43073415 0.79228307 0.34385645 0.93073415 0.86386048 0.34385645 0.56926585 0.75591556 0.10882747 0.02117544 0.13525697 0.10882747 0.47882456 0.24408444 -0.10882747 0.97882456 0.86474303 -0.10882747 0.52117544 0.73217506 0.29750879 0.28042476 0.97031616 0.29750879 0.21957524 0.26782494 0.70249121 0.71957524 0.02968384 0.70249121 0.78042476 0.13620616 0.49058324 0.28228193 0.37321060 0.49058324 0.21771807 0.86379384 0.50941676 0.71771807 0.62678940 0.50941676 0.78228193 0.91265042 0.88320434 0.17931713 0.20414524 0.88320434 0.32068287 0.08734958 0.11679566 0.82068287 0.79585476 0.11679566 0.67931713 -0.03230407 0.37676471 0.07993226 0.65553937 0.37676471 0.42006774 0.03230407 0.62323529 0.92006774 0.34446063 0.62323529 0.57993226 0.70866686 0.64843985 0.05588525 0.64289329 0.64843985 0.44411475 0.29133314 0.35156015 0.94411475 0.35710671 0.35156015 0.55588525 0.27698495 0.41724856 0.06664439 0.30576649 0.41724856 0.43335561 0.72301505 0.58275144 0.93335561 0.69423351 0.58275144 0.56664439 0.32429673 0.60423187 0.09084581 0.07147140 0.60423187 0.40915419 0.67570327 0.39576813 0.90915419 0.92852860 0.39576813 0.59084581 0.65887580 0.27304779 0.05209494 0.06807641 0.27304779 0.44790506 0.34112420 0.72695221 0.94790506 0.93192359 0.72695221 0.55209494 0.69089370 0.06609842 -0.00379862 0.24300789 0.06609842 0.50379862 0.30910630 0.93390158 0.00379862 0.75699211 0.93390158 0.49620138 0.72921142 0.20082485 0.30927661 0.06996373 0.20082485 0.19072339 0.27078858 0.79917515 0.69072339 0.93003627 0.79917515 0.80927661 0.67113127 0.51871107 0.29852160 0.81015765 0.51871107 0.20147840 0.32886873 0.48128893 0.70147840 0.18984235 0.48128893 0.79852160 0.29038673 0.26586883 0.30157029 0.44374444 0.26586883 0.19842971 0.70961327 0.73413117 0.69842971 0.55625556 0.73413117 0.80157029 0.07363789 0.42802598 0.26537964 0.49833612 0.42802598 0.23462036 -0.07363789 0.57197402 0.73462036 0.50166388 0.57197402 0.76537964 0.00646286 0.65407036 0.15725231 0.33946679 0.65407036 0.34274769 -0.00646286 0.34592964 0.84274769 0.66053321 0.34592964 0.65725231 0.78757743 0.10202414 0.15446586 0.11039843 0.10202414 0.34553414 0.21242257 0.89797586 0.84553414 0.88960157 0.89797586 0.65446586