M6_341_750_D2_0.02_e5_accurate 1 9.903457 0.000000 -0.042456 4.951728 3.604977 -0.021228 -3.777920 0.000000 23.936016 Mg S O H 4 4 40 48 Direct configuration= 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.06173441 0.87653117 0.25000000 0.93826559 0.12346883 0.75000000 0.42357552 0.89310785 0.12318480 0.68331663 0.89310785 0.37681520 0.57642448 0.10689215 0.87681520 0.31668337 0.10689215 0.62318480 0.17906164 0.18850512 0.13576035 0.63243325 0.18850512 0.36423965 0.82093836 0.81149488 0.86423965 0.36756675 0.81149488 0.63576035 0.54971194 0.88235742 0.16796293 0.56793063 0.88235742 0.33203707 0.45028806 0.11764258 0.83203707 0.43206937 0.11764258 0.66796293 0.42279732 0.98068668 0.06793847 0.59651600 0.98068668 0.43206153 0.57720268 0.01931332 0.93206153 0.40348400 0.01931332 0.56793847 0.53650648 0.52579913 0.11820170 0.93769439 0.52579913 0.38179830 0.46349352 0.47420087 0.88179830 0.06230561 0.47420087 0.61820170 0.86945195 0.44053093 0.04574972 0.69001712 0.44053093 0.45425028 0.13054805 0.55946907 0.95425028 0.30998288 0.55946907 0.54574972 0.20349937 0.65902961 0.06948478 0.13747101 0.65902961 0.43051522 0.79650063 0.34097039 0.93051522 0.86252899 0.34097039 0.56948478 0.75402791 0.11016672 0.02085362 0.13580537 0.11016672 0.47914638 0.24597209 0.88983328 0.97914638 0.86419463 0.88983328 0.52085362 0.73417094 0.29326627 0.28086870 0.97256279 0.29326627 0.21913130 0.26582906 0.70673373 0.71913130 0.02743721 0.70673373 0.78086870 0.13287318 0.49209334 0.28138740 0.37503349 0.49209334 0.21861260 0.86712682 0.50790666 0.71861260 0.62496651 0.50790666 0.78138740 0.91438550 0.88260910 0.17880003 0.20300540 0.88260910 0.32119997 0.08561450 0.11739090 0.82119997 0.79699460 0.11739090 0.67880003 0.96708330 0.37682340 0.07943544 0.65609330 0.37682340 0.42056456 0.03291670 0.62317660 0.92056456 0.34390670 0.62317660 0.57943544 0.70796889 0.64756519 0.05500175 0.64446591 0.64756519 0.44499825 0.29203111 0.35243481 0.94499825 0.35553409 0.35243481 0.55500175 0.27279685 0.42034286 0.06610866 0.30686029 0.42034286 0.43389134 0.72720315 0.57965714 0.93389134 0.69313971 0.57965714 0.56610866 0.32113916 0.60595907 0.09092210 0.07290178 0.60595907 0.40907790 0.67886084 0.39404093 0.90907790 0.92709822 0.39404093 0.59092210 0.65759349 0.27416814 0.05173590 0.06823838 0.27416814 0.44826410 0.34240651 0.72583186 0.94826410 0.93176162 0.72583186 0.55173590 0.68548110 0.07378140 0.99545842 0.24073750 0.07378140 0.50454158 0.31451890 0.92621860 0.00454158 0.75926250 0.92621860 0.49545842 0.73294127 0.19620478 0.31025038 0.07085395 0.19620478 0.18974962 0.26705873 0.80379522 0.68974962 0.92914605 0.80379522 0.81025038 0.67218937 0.51586595 0.29838853 0.81194468 0.51586595 0.20161147 0.32781063 0.48413405 0.70161147 0.18805532 0.48413405 0.79838853 0.28526106 0.26999444 0.30127093 0.44474450 0.26999444 0.19872907 0.71473894 0.73000556 0.69872907 0.55525550 0.73000556 0.80127093 0.07177782 0.42735875 0.26336085 0.50086343 0.42735875 0.23663915 0.92822218 0.57264125 0.73663915 0.49913657 0.57264125 0.76336085 0.00580506 0.65692226 0.15629451 0.33727267 0.65692226 0.34370549 0.99419494 0.34307774 0.84370549 0.66272733 0.34307774 0.65629451 0.78851051 0.10264764 0.15442442 0.10884185 0.10264764 0.34557558 0.21148949 0.89735236 0.84557558 0.89115815 0.89735236 0.65442442 M6_341_750_D2_0.02_e5_accurate 1 9.902987 -0.000000 -0.042112 4.951494 3.605174 -0.021056 -3.776912 0.000000 23.935639 Mg S O H 4 4 40 48 Direct configuration= 2 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06154455 0.87691089 0.25000000 0.93845545 0.12308911 0.75000000 0.42349559 0.89316301 0.12317650 0.68334140 0.89316301 0.37682350 0.57650441 0.10683699 0.87682350 0.31665860 0.10683699 0.62317650 0.17893095 0.18863783 0.13572588 0.63243122 0.18863783 0.36427412 0.82106905 0.81136217 0.86427412 0.36756878 0.81136217 0.63572588 0.54992967 0.88222043 0.16797269 0.56784989 0.88222043 0.33202731 0.45007033 0.11777957 0.83202731 0.43215011 0.11777957 0.66797269 0.42278338 0.98088628 0.06793748 0.59633035 0.98088628 0.43206252 0.57721662 0.01911372 0.93206252 0.40366965 0.01911372 0.56793748 0.53655265 0.52557932 0.11821254 0.93786803 0.52557932 0.38178746 0.46344735 0.47442068 0.88178746 0.06213197 0.47442068 0.61821254 0.86952800 0.44051571 0.04577196 0.68995630 0.44051571 0.45422804 0.13047200 0.55948429 0.95422804 0.31004370 0.55948429 0.54577196 0.20359615 0.65890802 0.06950841 0.13749582 0.65890802 0.43049159 0.79640385 0.34109198 0.93049159 0.86250418 0.34109198 0.56950841 0.75377543 0.11053548 0.02083410 0.13568908 0.11053548 0.47916590 0.24622457 0.88946452 0.97916590 0.86431092 0.88946452 0.52083410 0.73402622 0.29355511 0.28088946 0.97241867 0.29355511 0.21911054 0.26597378 0.70644489 0.71911054 0.02758133 0.70644489 0.78088946 0.13297336 0.49184414 0.28139836 0.37518251 0.49184414 0.21860164 0.86702664 0.50815586 0.71860164 0.62481749 0.50815586 0.78139836 0.91421827 0.88283407 0.17877366 0.20294765 0.88283407 0.32122634 0.08578173 0.11716593 0.82122634 0.79705235 0.11716593 0.67877366 0.96705801 0.37689458 0.07942005 0.65604741 0.37689458 0.42057995 0.03294199 0.62310542 0.92057995 0.34395259 0.62310542 0.57942005 0.70797976 0.64758438 0.05501392 0.64443586 0.64758438 0.44498608 0.29202024 0.35241562 0.94498608 0.35556414 0.35241562 0.55501392 0.27270743 0.42045860 0.06611346 0.30683398 0.42045860 0.43388654 0.72729257 0.57954140 0.93388654 0.69316602 0.57954140 0.56611346 0.32110646 0.60604252 0.09094595 0.07285104 0.60604252 0.40905405 0.67889354 0.39395748 0.90905405 0.92714896 0.39395748 0.59094595 0.65757758 0.27423043 0.05174599 0.06819199 0.27423043 0.44825401 0.34242242 0.72576957 0.94825401 0.93180801 0.72576957 0.55174599 0.68545922 0.07374714 0.99542811 0.24079364 0.07374714 0.50457189 0.31454078 0.92625286 0.00457189 0.75920636 0.92625286 0.49542811 0.73299637 0.19607049 0.31026027 0.07093314 0.19607049 0.18973973 0.26700363 0.80392951 0.68973973 0.92906686 0.80392951 0.81026027 0.67229884 0.51572371 0.29839340 0.81197744 0.51572371 0.20160660 0.32770116 0.48427629 0.70160660 0.18802256 0.48427629 0.79839340 0.28517961 0.27000657 0.30124864 0.44481381 0.27000657 0.19875136 0.71482039 0.72999343 0.69875136 0.55518619 0.72999343 0.80124864 0.07178611 0.42725816 0.26334901 0.50095573 0.42725816 0.23665099 0.92821389 0.57274184 0.73665099 0.49904427 0.57274184 0.76334901 0.00597095 0.65665145 0.15628190 0.33737760 0.65665145 0.34371810 0.99402905 0.34334855 0.84371810 0.66262240 0.34334855 0.65628190 0.78849661 0.10274404 0.15441880 0.10875935 0.10274404 0.34558120 0.21150339 0.89725596 0.84558120 0.89124065 0.89725596 0.65441880 M6_341_750_D2_0.02_e5_accurate 1 9.903164 -0.000000 -0.042241 4.951582 3.605100 -0.021121 -3.777290 0.000000 23.935781 Mg S O H 4 4 40 48 Direct configuration= 3 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06161592 0.87676815 0.25000000 0.93838408 0.12323185 0.75000000 0.42352564 0.89314227 0.12317962 0.68333209 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0.52084144 0.73408062 0.29344653 0.28088166 0.97247284 0.29344653 0.21911834 0.26591938 0.70655347 0.71911834 0.02752716 0.70655347 0.78088166 0.13293570 0.49193782 0.28139424 0.37512649 0.49193782 0.21860576 0.86706430 0.50806218 0.71860576 0.62487351 0.50806218 0.78139424 0.91428114 0.88274950 0.17878357 0.20296936 0.88274950 0.32121643 0.08571886 0.11725050 0.82121643 0.79703064 0.11725050 0.67878357 0.96706751 0.37686782 0.07942584 0.65606466 0.37686782 0.42057416 0.03293249 0.62313218 0.92057416 0.34393534 0.62313218 0.57942584 0.70797567 0.64757716 0.05500934 0.64444716 0.64757716 0.44499066 0.29202433 0.35242284 0.94499066 0.35555284 0.35242284 0.55500934 0.27274104 0.42041509 0.06611166 0.30684387 0.42041509 0.43388834 0.72725896 0.57958491 0.93388834 0.69315613 0.57958491 0.56611166 0.32111875 0.60601115 0.09093699 0.07287011 0.60601115 0.40906301 0.67888125 0.39398885 0.90906301 0.92712989 0.39398885 0.59093699 0.65758356 0.27420702 0.05174220 0.06820943 0.27420702 0.44825780 0.34241644 0.72579298 0.94825780 0.93179057 0.72579298 0.55174220 0.68546745 0.07376002 0.99543950 0.24077254 0.07376002 0.50456050 0.31453255 0.92623998 0.00456050 0.75922746 0.92623998 0.49543950 0.73297566 0.19612097 0.31025655 0.07090337 0.19612097 0.18974345 0.26702434 0.80387903 0.68974345 0.92909663 0.80387903 0.81025655 0.67225769 0.51577718 0.29839157 0.81196513 0.51577718 0.20160843 0.32774231 0.48422282 0.70160843 0.18803487 0.48422282 0.79839157 0.28521023 0.27000201 0.30125702 0.44478776 0.27000201 0.19874298 0.71478977 0.72999799 0.69874298 0.55521224 0.72999799 0.80125702 0.07178299 0.42729597 0.26335346 0.50092103 0.42729597 0.23664654 0.92821701 0.57270403 0.73664654 0.49907897 0.57270403 0.76335346 0.00590859 0.65675325 0.15628664 0.33733815 0.65675325 0.34371336 0.99409141 0.34324675 0.84371336 0.66266185 0.34324675 0.65628664 0.78850183 0.10270780 0.15442091 0.10879036 0.10270780 0.34557909 0.21149817 0.89729220 0.84557909 0.89120964 0.89729220 0.65442091 M6_341_750_D2_0.02_e5_accurate 1 9.902491 -0.000000 -0.041992 4.951245 3.605230 -0.020996 -3.776433 0.000000 23.935301 Mg S O H 4 4 40 48 Direct configuration= 4 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06148940 0.87702118 0.25000000 0.93851060 0.12297882 0.75000000 0.42357818 0.89309057 0.12318670 0.68333125 0.89309057 0.37681330 0.57642182 0.10690943 0.87681330 0.31666875 0.10690943 0.62318670 0.17890724 0.18865724 0.13571591 0.63243554 0.18865724 0.36428409 0.82109276 0.81134276 0.86428409 0.36756446 0.81134276 0.63571591 0.54992731 0.88218827 0.16795369 0.56788441 0.88218827 0.33204631 0.45007269 0.11781173 0.83204631 0.43211559 0.11781173 0.66795369 0.42277886 0.98092606 0.06794323 0.59629509 0.98092606 0.43205677 0.57722114 0.01907394 0.93205677 0.40370491 0.01907394 0.56794323 0.53652109 0.52563370 0.11821619 0.93784521 0.52563370 0.38178381 0.46347891 0.47436630 0.88178381 0.06215479 0.47436630 0.61821619 0.86948993 0.44056013 0.04576391 0.68994993 0.44056013 0.45423609 0.13051007 0.55943987 0.95423609 0.31005007 0.55943987 0.54576391 0.20357662 0.65894480 0.06951076 0.13747858 0.65894480 0.43048924 0.79642338 0.34105520 0.93048924 0.86252142 0.34105520 0.56951076 0.75371388 0.11063461 0.02081888 0.13565151 0.11063461 0.47918112 0.24628612 0.88936539 0.97918112 0.86434849 0.88936539 0.52081888 0.73401847 0.29350355 0.28089016 0.97247798 0.29350355 0.21910984 0.26598153 0.70649645 0.71910984 0.02752202 0.70649645 0.78089016 0.13290903 0.49189949 0.28138727 0.37519149 0.49189949 0.21861273 0.86709097 0.50810051 0.71861273 0.62480851 0.50810051 0.78138727 0.91426153 0.88270950 0.17876495 0.20302897 0.88270950 0.32123505 0.08573847 0.11729050 0.82123505 0.79697103 0.11729050 0.67876495 0.96708634 0.37690031 0.07942851 0.65601335 0.37690031 0.42057149 0.03291366 0.62309969 0.92057149 0.34398665 0.62309969 0.57942851 0.70800732 0.64756490 0.05501783 0.64442776 0.64756490 0.44498217 0.29199268 0.35243510 0.94498217 0.35557224 0.35243510 0.55501783 0.27269228 0.42046325 0.06611659 0.30684447 0.42046325 0.43388341 0.72730772 0.57953675 0.93388341 0.69315553 0.57953675 0.56611659 0.32111939 0.60604666 0.09095839 0.07283395 0.60604666 0.40904161 0.67888061 0.39395334 0.90904161 0.92716605 0.39395334 0.59095839 0.65754791 0.27427779 0.05175220 0.06817430 0.27427779 0.44824780 0.34245209 0.72572221 0.94824780 0.93182570 0.72572221 0.55175220 0.68544310 0.07375267 0.99542059 0.24080424 0.07375267 0.50457941 0.31455690 0.92624733 0.00457941 0.75919576 0.92624733 0.49542059 0.73301083 0.19605442 0.31026074 0.07093475 0.19605442 0.18973926 0.26698917 0.80394558 0.68973926 0.92906525 0.80394558 0.81026074 0.67230447 0.51578525 0.29840641 0.81191028 0.51578525 0.20159359 0.32769553 0.48421475 0.70159359 0.18808972 0.48421475 0.79840641 0.28523301 0.26988443 0.30125113 0.44488256 0.26988443 0.19874887 0.71476699 0.73011557 0.69874887 0.55511744 0.73011557 0.80125113 0.07179592 0.42722210 0.26334642 0.50098198 0.42722210 0.23665358 0.92820408 0.57277790 0.73665358 0.49901802 0.57277790 0.76334642 0.00597124 0.65669409 0.15628777 0.33733466 0.65669409 0.34371223 0.99402876 0.34330591 0.84371223 0.66266534 0.34330591 0.65628777 0.78845517 0.10283691 0.15440642 0.10870792 0.10283691 0.34559358 0.21154483 0.89716309 0.84559358 0.89129208 0.89716309 0.65440642 M6_341_750_D2_0.02_e5_accurate 1 9.901902 -0.000000 -0.041773 4.950951 3.605344 -0.020887 -3.775682 0.000000 23.934881 Mg S O H 4 4 40 48 Direct configuration= 5 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.06137873 0.87724253 0.25000000 0.93862127 0.12275747 0.75000000 0.42362414 0.89304535 0.12319290 0.68333052 0.89304535 0.37680710 0.57637586 0.10695465 0.87680710 0.31666948 0.10695465 0.62319290 0.17884352 0.18871785 0.13569585 0.63243864 0.18871785 0.36430415 0.82115648 0.81128215 0.86430415 0.36756136 0.81128215 0.63569585 0.54999685 0.88211510 0.16794028 0.56788804 0.88211510 0.33205972 0.45000315 0.11788490 0.83205972 0.43211196 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