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0.06225062 0.32263453 -0.41823806 0.28524812 -0.18695288 -1.94987163 0.06182633 +H -0.51380343 -0.99981604 2.38958289 0 -0.42633084 -0.09281079 -0.06219915 -2.69135393 -0.51548984 0.50371825 0.06925756 +H 0.67901806 -2.22022053 2.04408034 0 -0.19415094 -0.35434219 -0.14950724 0.25460220 0.28887924 -1.04399032 0.07093939 +H 0.08571602 0.63460683 -2.93945919 0 0.42734013 -0.03007662 0.05661175 -0.26256017 -0.28725454 -0.87728778 0.09683094 +H -0.99215740 1.52916148 -1.57114832 0 0.26638719 0.31933654 0.38964237 0.59214598 -0.76416422 -2.07804711 0.08168185 +H 0.48033353 2.26505699 -2.08145088 0 -0.10531101 0.37246616 0.00184886 0.45414090 -1.21534134 -0.40737677 0.07597421 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-589.0763273627765 dipole="0.20136427196378495 -0.05876666549617105 0.0014166960374383509" free_energy=-589.0763273627765 pbc="F F F" +C -0.23325118 -0.13616939 -0.08860113 0 -0.17649156 1.04665468 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0.43287435 0.06724476 +H 0.08427174 0.70339207 -2.87558273 0 -0.21139492 -0.04901604 0.13077035 -0.13605896 -1.36401760 -0.67965321 0.04649054 +H -1.14711449 1.47067940 -1.86301041 0 -0.55918114 -0.30739456 -0.55557581 2.09537975 -0.10521974 0.32859385 0.04802354 +H 0.63537243 2.07498448 -2.20712396 0 0.47427568 -0.09683166 -0.13559460 -0.28116611 0.98197959 0.51524790 0.07062625 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-589.2424859929547 dipole="0.293035792177078 0.13283784248385455 -0.04344409357918925" free_energy=-589.2424859929547 pbc="F F F" +C -0.19338085 -0.02054191 -0.10965318 0 -0.32410580 1.00378956 1.64421401 -3.15656929 -2.47853290 3.21851813 0.48001116 +O -1.39822820 -0.33213898 -0.04433093 0 0.56495478 -0.87134746 0.55617017 3.04388471 1.68518616 -1.54051015 -0.47261869 +O 0.63243784 -0.45968911 0.82872621 0 0.87609795 -1.01474406 -1.87657232 1.65527536 -0.68755859 2.41266590 -0.26141952 +O 0.61390372 0.69277579 -0.83047566 0 -0.71929092 1.22260373 0.81772117 -2.05693531 1.00185011 -1.34947121 -0.23699268 +C 0.38833640 -1.18943587 2.04999246 0 -0.53156108 -1.45864586 -1.09199220 0.38412773 -0.11417283 1.43204091 0.03195867 +C -0.05720646 1.29106238 -1.95369774 0 0.32278970 -0.16807990 -1.31759243 -0.09060852 -2.16091565 -1.11914368 0.01587146 +H 1.07882607 -0.98313515 2.93783713 0 -0.23714453 0.08692829 0.16643826 -0.38022176 1.34058683 -1.34338433 0.06202976 +H -0.60721404 -1.14552349 2.52264276 0 0.77240349 0.23692079 -0.18672449 0.07577589 0.11567852 -0.98904483 0.07034240 +H 0.73404307 -2.19951734 1.95331230 0 -0.13150032 -0.06508069 0.45570140 -0.56788558 -0.99722433 -0.95972895 0.07095352 +H 0.06416439 0.49000329 -2.75171791 0 0.17939429 0.02141441 0.19226884 0.05799171 1.24945321 0.19174947 0.06611058 +H -1.16001869 1.43698969 -1.91600093 0 -0.60906042 0.34333493 0.63315070 0.81926100 0.08501876 0.77201399 0.08003970 +H 0.51556242 2.16527653 -2.09684090 0 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1.68634928 -2.23599105 -0.28186689 0.01778244 +H 1.02085047 -0.59849892 2.67293340 0 0.32242250 0.08875350 -0.21007470 -0.44031559 -1.94236792 0.19881618 0.09764186 +H -0.79408082 -0.96012597 2.23970332 0 0.22902931 -0.26495563 -0.59641925 2.88199297 -1.22491519 -0.41718360 0.04746305 +H 0.49200831 -2.36478655 1.95169238 0 -0.25887122 0.00325198 -0.32534403 0.44964961 0.33600640 -0.08359965 0.09650472 +H 0.06684517 0.64396792 -2.89342081 0 -0.11941404 0.21184748 -0.11460642 -0.48619727 0.41462575 1.01654399 0.05758169 +H -0.97138891 1.46820597 -1.59295968 0 -0.57406468 -0.30119171 0.00608965 -4.43618035 0.28901253 -0.08884919 0.08653969 +H 0.25714336 2.28397005 -2.28713548 0 0.18570348 0.03679069 -0.16657179 1.36441928 1.23683712 0.03053038 0.06914501 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-589.2901878870864 dipole="0.22611415045875688 0.071269184136743 2.865523784951052e-05" free_energy=-589.2901878870864 pbc="F F F" +C -0.14810914 -0.02934942 0.07039854 0 0.04875306 -0.25740144 -2.20115324 -1.91751875 -0.42829260 -2.22061759 0.47170973 +O -1.34246459 -0.31911912 -0.03286392 0 1.56291181 0.33756589 1.18963560 2.46662571 0.23883424 1.26083999 -0.44604283 +O 0.82864172 -0.57413825 0.81924594 0 1.23203831 0.13037989 0.32491558 -0.48258073 1.35302480 -0.46117051 -0.23626716 +O 0.41311559 0.83587914 -0.79521019 0 -1.66295203 0.86137639 0.89838716 0.79966459 -0.19255513 0.58229697 -0.25868730 +C 0.41990807 -1.25153437 1.95311167 0 0.15230946 -0.52840613 -0.71075751 -2.95369206 -2.31071130 0.84868493 0.03615792 +C -0.15866008 1.33352083 -1.99604472 0 -1.81795913 0.04317555 -0.02556241 0.87054002 -2.57623624 -0.67568743 0.02604863 +H 1.08654354 -1.18238608 2.85687035 0 -0.30475590 -0.53638158 0.48397697 -0.96715869 1.01545376 -0.91808842 0.07351954 +H -0.83162581 -1.06351881 2.03401158 0 -0.10642822 0.17447235 0.28295964 3.19618841 -0.20360779 0.57226073 0.06104940 +H 0.45709490 -2.36512975 1.76458655 0 0.26097818 0.00400654 -0.23149824 -0.06472206 0.68111294 -0.19539759 0.04825486 +H -0.06616185 0.61134983 -2.85771940 0 0.19838812 -0.36144541 0.08844414 0.87079519 0.18078588 0.66787743 0.05536190 +H -1.18055240 1.43387152 -2.05237840 0 0.53242957 0.43680668 -0.50594956 -2.49567821 0.79440709 0.98035013 0.07842216 +H 0.38491751 2.20050304 -2.18368164 0 -0.09571322 -0.30414874 0.40660186 0.67753657 1.44778435 -0.44134864 0.09047317 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-589.0450921429384 dipole="0.17183513886137397 0.0014805402512488256 -0.15028877676509614" free_energy=-589.0450921429384 pbc="F F F" +C -0.12415847 -0.08009235 -0.05640422 0 1.37890748 -0.51175317 -0.51646742 1.66059368 0.71320865 2.44683624 0.48895837 +O -1.26422364 -0.30933850 0.05844355 0 0.31967127 -0.48798813 1.98187755 -2.66435097 -1.75955459 0.15207617 -0.42511955 +O 0.87604703 -0.49887341 0.81823531 0 0.02348997 1.37728565 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0.04609136373169354 -0.07607099447219069" free_energy=-589.2214855114805 pbc="F F F" +C -0.14993571 0.07276868 0.09446604 0 -0.63702640 2.39012188 0.71978137 1.88605365 -0.79022360 -1.12127688 0.47376232 +O -1.18501924 -0.51843424 0.12744877 0 0.40172047 -2.05637580 -0.86351650 -1.36845564 1.49507129 -1.15662161 -0.41209725 +O 0.83843944 -0.44546530 0.84799282 0 0.43072579 0.24438474 0.16243212 1.61806464 1.69614831 -0.46323301 -0.24289135 +O 0.39680454 1.03800346 -0.77091205 0 0.90099092 -0.18652794 0.06124877 -1.61283255 -1.61243841 0.53833025 -0.29176939 +C 0.42173585 -1.46572088 1.67428057 0 1.01074968 -1.15474952 -1.53894651 0.43102421 -0.55865317 1.75869760 0.03491835 +C -0.35654908 1.30966470 -1.98885554 0 -1.86240210 0.49166713 1.17953636 -0.51878898 2.17379595 0.87715782 0.03645727 +H 1.14818135 -1.89685090 2.34747041 0 -0.71958001 -0.13196823 0.08871617 1.61594649 0.08563499 -0.59873363 0.06519617 +H -0.18265548 -1.07387687 2.45579030 0 0.43613071 0.07597729 0.40842344 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Comp=DMC(1) REF_energy=-589.4943199886533 dipole="0.0837725070497379 -0.06751506693609606 -0.19103007530511046" free_energy=-589.4943199886533 pbc="F F F" +C -0.03112460 -0.03512959 0.02687552 0 -1.13070155 0.39348422 -0.12531771 2.42727594 2.95284431 1.30630736 0.49072656 +O -1.11499894 -0.42852645 -0.09274213 0 0.25917488 0.06747581 -0.68967620 -3.39712240 -2.99698557 -0.05532289 -0.42081413 +O 0.92017196 -0.41522112 0.94273612 0 -0.57825031 -1.68457033 0.67115797 -0.83831335 0.84229710 -1.83777668 -0.26193246 +O 0.28058265 1.07890834 -0.60808813 0 1.26478522 2.24220463 -0.28690151 2.01550783 0.85930897 -0.40430766 -0.26313653 +C 0.55715269 -1.67321261 1.34946201 0 2.42969887 -1.96930991 -0.84912723 0.95572898 -2.67806949 2.60317399 0.04015093 +C -0.61530469 1.45319538 -1.64358690 0 -0.93606224 1.00815094 1.65678919 2.76830389 0.47373820 -2.48325760 0.03272943 +H 1.43691525 -2.34934579 1.62237659 0 -0.01550611 -0.34818306 -0.46961502 -0.46743529 0.93681024 -1.19454235 0.05025279 +H 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0.1020700050548714 -0.13744769987699296" free_energy=-589.4519356006566 pbc="F F F" +C -0.10011099 -0.06024098 -0.02534709 0 0.54415766 0.63605239 0.46790893 -2.32479622 -2.58301298 1.35027421 0.48356278 +O -1.15198687 -0.67405730 0.08934190 0 0.02026270 -0.68800156 -0.32801280 1.33926779 -0.51455177 -0.38791986 -0.46039591 +O 1.11517860 -0.52068603 0.35396913 0 1.58363342 -0.37323516 0.05373839 -0.45740710 0.61754316 -1.49433698 -0.26541743 +O -0.14886494 1.19607722 -0.27705171 0 -0.59872111 1.03738090 1.38924173 4.09089498 2.43553516 0.75482845 -0.23653959 +C 1.16116276 -1.73328304 1.07245693 0 -0.20278057 -0.32129486 -0.22462990 -1.24107560 0.51508387 1.11520342 0.02395858 +C -0.83067345 1.78837837 -1.29253447 0 0.03363442 -1.08769444 -0.83486598 -1.67174772 1.79650574 -1.33926094 0.04249207 +H 1.56013210 -2.64788496 0.66860460 0 -0.40537910 -0.04810161 -0.39755067 0.17848330 0.23186950 -0.88078903 0.07228971 +H 1.68784336 -1.43535231 1.94067281 0 -0.19794606 0.69298484 -0.29222224 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Comp=DMC(1) REF_energy=-589.2112286922002 dipole="0.01444903129702342 0.05108779405902232 -0.029422669026034444" free_energy=-589.2112286922002 pbc="F F F" +C -0.07854725 0.02256753 0.06242455 0 -0.05482529 -0.42318283 -0.90787355 3.40038635 0.54126174 -0.23296816 0.48487967 +O -0.94005573 -0.75591170 -0.01326805 0 -0.38737262 0.50155589 -1.04119162 -2.96653214 -1.66615463 -0.17022055 -0.40925680 +O 1.19249406 -0.42511891 0.37248136 0 1.65339851 1.63047823 1.76099727 -2.11454655 1.29419968 -0.39828285 -0.30709310 +O -0.15129806 1.32388945 -0.22136000 0 -0.49367103 -0.38939104 -0.74769641 2.18995379 -0.46394233 0.89560533 -0.24131904 +C 1.15443487 -1.76698778 0.89794794 0 -0.35276258 0.15907289 -0.66556954 -0.32236906 1.20665980 0.29081113 0.01205726 +C -1.08170944 1.62381572 -1.14907706 0 -0.28927342 -0.85555567 1.31368905 -3.93430893 -1.72655135 -1.79531203 0.04406205 +H 1.10825403 -2.49492467 0.06652710 0 0.18919154 0.09797362 0.03869901 0.84886620 0.26735883 0.61716721 0.07935817 +H 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1.32195249 -0.45697970 0 -0.49386860 -1.36056134 1.30796166 -2.14565547 -2.78003789 0.14317803 -0.27690574 +C 1.36276869 -1.75830712 0.75639448 0 0.23392751 -0.34592716 0.35866352 -0.54648267 1.09859859 0.06570725 0.01311440 +C -1.40627092 1.66879415 -0.86478374 0 -1.20540817 0.60369229 -0.93646203 0.63281727 -1.51540562 -0.45977019 0.02163254 +H 0.74180789 -2.12030550 -0.07299919 0 0.22338757 -0.15077680 -0.50693349 0.69786573 -0.63449845 0.08089811 0.09796947 +H 2.47377088 -1.82529060 0.64780855 0 0.20015862 0.01753994 -0.19206885 -1.10435148 0.08858103 0.00547120 0.08058184 +H 0.99941929 -2.24013063 1.68146772 0 0.22514140 0.39193205 -0.25705719 0.33093052 0.38558801 -0.29906224 0.07989934 +H -1.81637528 1.13761358 -1.83898568 0 0.46202591 0.80489479 -0.04831519 0.90335228 0.40134762 2.24837598 0.07442119 +H -2.03255985 1.63556882 0.03956243 0 0.05109943 0.06886611 0.24421689 -0.06132048 -0.57950906 -0.64300309 0.07555902 +H -1.28911074 2.66195191 -1.11384705 0 -0.00027851 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-0.026766645694772433" free_energy=-588.5882957655924 pbc="F F F" +C -0.18666435 -0.13258903 -0.11922616 0 0.54870753 0.60216767 -0.85478851 2.50644666 1.30438805 2.97264970 0.47629597 +O -0.86284136 -0.93013670 -0.64377908 0 -0.71003349 1.78690878 -1.10090678 -1.53953153 -0.34191747 -1.17327723 -0.36720984 +O 0.99742187 -0.49588446 0.51771999 0 0.24809551 -0.72673296 0.26063451 -2.97453569 6.63257161 -2.02897024 -0.27827195 +O -0.38042556 1.26864796 0.10807514 0 -1.80784352 0.20657642 -0.36890035 0.70770878 -2.29914515 -1.13482459 -0.30036030 +C 1.53591302 -1.57295249 1.03194840 0 0.65715850 -0.36252717 0.78432215 -2.49586208 -3.24889757 1.76446094 0.05220501 +C -1.09638480 1.87893078 -0.99519909 0 1.12210059 -1.31229494 0.54492985 -2.73089937 0.48816234 3.61950311 0.01975365 +H 0.84021399 -2.45324445 1.01506842 0 -0.20780168 0.28422403 -0.03567770 0.55079873 0.19970512 -0.14393548 0.03844697 +H 2.36793998 -1.69742575 0.47740557 0 -0.06686218 -0.61211088 0.19890991 3.13599765 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0.82718927 1.03773159 0.15939684 2.21961407 -1.74720119 0.00780104 +C -1.01773882 1.81294707 -1.00375064 0 0.59175288 0.16759568 -1.30597192 1.02815112 3.05096069 0.08010530 0.03397389 +H 0.81305901 -2.32238124 1.75651779 0 -0.16527006 0.17254921 0.24282683 -0.79319655 0.23265815 -0.68885012 0.08124524 +H 2.09123655 -2.20369662 0.43561269 0 -1.01293130 0.28696721 -0.01794203 -0.52756031 0.35581336 0.83024820 0.08505008 +H 2.11375593 -1.24865471 2.01716546 0 0.15184984 0.09373359 -0.21177987 0.47477962 0.01637968 -0.22000281 0.09589005 +H -0.15212482 2.39806827 -1.54287828 0 -0.27324112 -0.06774258 0.41415816 -1.11289688 -0.65477587 0.91820639 0.03887113 +H -1.37683898 1.16643200 -1.80632810 0 0.14182764 -0.04653309 0.16480482 -0.88913371 0.18443744 0.63843537 0.08353064 +H -1.64100697 2.65272465 -0.44752865 0 -0.47098309 0.31745768 0.15943815 0.54607632 -1.88885526 -1.65950819 0.07883269 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-589.1081915712163 dipole="0.1843537274643058 0.1311833234963696 0.15591535924211508" free_energy=-589.1081915712163 pbc="F F F" +C -0.12143474 -0.18671302 -0.11400165 0 -0.27009743 -1.11820492 -0.76923321 -1.22826144 -0.20526699 -1.24041306 0.47240919 +O -0.82984202 -0.84926162 -0.87865983 0 3.17996115 -1.37829125 0.16082688 2.60348830 0.19864168 2.17134674 -0.43241056 +O 1.02263608 -0.37607080 0.63495845 0 -0.32930366 -0.60408577 1.35077616 -1.60213438 0.99247410 -0.75076656 -0.27425151 +O -0.42132673 1.10002107 0.07319745 0 -0.34023622 0.96484747 0.19744704 -0.35458881 1.45571123 -0.42518401 -0.26729131 +C 1.39132494 -1.57298445 1.27184829 0 -1.64919024 1.69957806 -0.75863000 0.52100156 -1.39115110 -2.87436504 0.03462621 +C -1.00688591 1.88853609 -1.03453941 0 0.78400619 0.17461199 -0.07619367 0.12682208 -0.96004937 -0.45081734 0.01662369 +H 0.55387815 -1.92706746 1.83254134 0 -0.19976517 0.46652181 0.15779950 -0.07233522 -0.23715772 1.00422505 0.06782976 +H 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free_energy=-588.6057117108836 pbc="F F F" +C -0.18620375 -0.18766667 -0.27317574 0 0.30403590 1.23822152 1.78687676 0.63414556 0.86237533 0.10412895 0.51595806 +O -0.37904842 -0.30930464 -1.41810372 0 0.14665055 -0.92209383 -0.90543426 0.50674493 -2.80778828 -3.45661886 -0.44666186 +O 0.25199329 -0.86560249 0.75372989 0 -0.51767094 0.74028214 -0.17614610 2.12052938 -2.16957500 2.16324423 -0.31789511 +O -0.50757920 0.95045959 0.23105824 0 -0.92536878 -1.90241428 -0.75722107 -0.94598432 4.74200498 3.00155691 -0.29295484 +C 1.31346645 -1.98820906 0.99605143 0 0.67602675 1.68583574 -1.15745949 -0.67227794 1.55373846 -0.94337198 0.01883180 +C -0.50171429 2.30308287 -0.39023598 0 -0.82711587 -0.74165673 0.76349782 -0.36171001 -1.10341046 1.12781875 0.02649091 +H 2.34738994 -1.72467315 1.41982894 0 0.65728507 -0.32025671 0.29416828 -1.85766121 0.66571084 -0.12847975 0.07755504 +H 0.81079230 -2.70758943 1.64906583 0 -0.10978836 0.06076724 -0.25488004 0.16690034 0.20563410 -0.51830446 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0.02075665 +C -0.48272124 2.21361158 -0.25332951 0 0.11473504 -0.00110579 0.03114767 -0.80002799 1.66971520 0.24299233 0.04504773 +H 1.84763319 -1.37993660 1.39767946 0 0.18005161 -0.26121487 0.01107201 4.50298431 1.38492704 4.74050145 0.10242478 +H 0.86745619 -2.79568441 1.21304435 0 0.19493567 -0.12171893 -0.15781705 -0.25343994 0.82964707 -0.76594119 0.07434737 +H 1.95526153 -1.94629847 -0.09976057 0 -0.20158277 0.40021863 0.05219044 -1.85561092 -0.35142482 0.42697362 0.04859593 +H -1.22203976 2.27277423 -1.04873677 0 0.25426013 0.10253893 0.17603204 -0.01057114 0.63201684 -0.47750372 0.05629346 +H -0.73484534 3.11189153 0.51291382 0 -0.06337966 0.12455384 -0.24870025 0.90867763 -2.06103523 -1.52089755 0.06084986 +H 0.54490922 2.29474336 -0.74448647 0 -0.18541415 0.18980663 0.05189241 -1.11607061 -0.15563336 1.15367383 0.03996755 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-588.7989876467797 dipole="0.3024428577157851 0.1881178080037466 0.24071064789099897" free_energy=-588.7989876467797 pbc="F F F" +C -0.19507148 -0.11915422 -0.27975366 0 -1.80003280 0.66268405 -1.09906255 -0.36096802 -0.01764930 1.05637773 0.50600627 +O -0.07811971 -0.59228007 -1.34266878 0 1.87445833 0.49130745 3.05464880 -0.96132341 0.52612584 -3.52491900 -0.43242715 +O 0.41560023 -0.62906647 0.69475189 0 1.53150910 0.46846533 1.56911180 2.32596627 -1.70280859 5.96776448 -0.25506865 +O -0.85654365 0.88110037 0.35308107 0 -0.63524730 -0.24003657 -2.25277681 -0.22944254 2.61946362 -2.49152189 -0.30949624 +C 1.26016318 -1.79932261 0.77259192 0 1.52622352 0.29691052 0.27356159 -1.86412670 -1.00061646 -3.37975346 0.01610740 +C -0.54403266 2.19271595 -0.29063163 0 -1.16436527 -0.99887007 -0.80769123 0.37297810 0.62204220 1.36032180 0.03496470 +H 1.95549269 -1.75286970 1.57750144 0 -0.60563541 -0.48390854 -0.77143998 0.60411952 0.62104540 -0.04449424 0.09368373 +H 0.63240511 -2.73428836 0.96691286 0 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0.09918750439789385 0.01792026138802913" free_energy=-589.0396951975235 pbc="F F F" +C -0.12720496 -0.22039744 -0.05853231 0 1.65635961 0.44143154 0.10168124 0.55381293 3.66776103 0.14718665 0.48552826 +O -0.69730105 -1.03393454 -0.68967767 0 0.81234238 0.51728462 0.83396630 -0.98884133 -0.37221342 -0.52665973 -0.38988677 +O 1.05159842 -0.34940525 0.53721107 0 -0.55161962 0.15459512 0.47898287 -0.39847284 -1.42122758 0.48442846 -0.24754332 +O -0.51262705 1.12915445 0.17580141 0 -0.75107762 0.21213233 -0.52235868 0.86595010 -1.32686092 -0.38998276 -0.34769995 +C 1.32333717 -1.73097304 0.86103701 0 -0.16628669 -0.79809738 0.00349849 -3.57811982 -0.14379605 2.90693771 0.02248383 +C -0.97274283 2.07785931 -0.86028313 0 -1.14806302 -0.68164211 -0.79894728 2.64385539 -2.09287539 0.61399154 0.01605882 +H 0.25685536 -2.36333438 0.60073917 0 -0.13470190 -0.07495743 -0.00286637 2.93529958 1.32495587 0.83871859 0.07011297 +H 2.12823498 -2.13230354 0.37891940 0 -0.04373331 -0.02603139 0.71008181 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0.62335009 -1.98523790 4.31224297 -0.12771986 0.05460541 +H 0.81183326 -2.51486666 0.60653731 0 0.44034637 0.20474504 0.18227589 -0.57286537 0.06582508 -0.65979657 0.07486047 +H 2.24657958 -1.90168104 1.20780390 0 0.22928604 0.58730723 -0.19875785 2.43470234 0.00856894 0.54840510 0.09477165 +H 0.68905292 -1.79384529 2.21032330 0 -0.57220776 0.30073752 -0.46048127 1.15880726 0.10905829 -1.08947126 0.07909969 +H -1.95859090 0.98890981 -1.49322559 0 0.03648068 -0.20477886 0.37112424 0.98275970 -1.04423550 0.15366339 0.06981168 +H -1.98108146 1.53623525 0.21457817 0 0.18242173 0.08125585 -0.03835781 0.79755436 -0.07968402 -1.10016153 0.03673989 +H -1.49478650 2.60053407 -1.25249317 0 -0.56429265 -0.41636401 0.09143436 0.91227092 -1.72960382 1.47458775 0.03722910 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-588.7912774122894 dipole="0.09241949634272695 0.03341552548074633 0.22376411865835644" free_energy=-588.7912774122894 pbc="F F F" +C 0.12643545 -0.08425990 -0.23157452 0 -1.31973810 0.60976261 0.44579522 -3.06588152 -1.82009456 1.09890126 0.48790312 +O -0.81280870 -0.80605019 -0.56033948 0 0.72690350 -1.26286518 0.77251531 1.90539093 -1.05109708 0.31465597 -0.48675649 +O 1.00458987 -0.36231693 0.72281971 0 0.13826532 0.24568656 -1.29457780 0.51415095 1.06730562 -1.43555965 -0.27400107 +O 0.07091019 1.16990283 -0.51513052 0 0.45853734 -1.44255739 -1.41649564 -1.07700278 3.47291337 -0.34497562 -0.29097464 +C 1.19651016 -1.67028979 1.23206977 0 -0.33993424 0.81442284 0.01105861 -3.87293417 0.28386646 -0.09645301 0.02284270 +C -1.41715224 1.61855684 -0.70841881 0 0.00007170 0.55804196 0.31887420 1.25035101 0.42420565 1.23103540 -0.00244554 +H 0.93408725 -2.42619595 0.44292364 0 0.10620006 0.47252906 0.15593883 0.25978575 0.48528697 0.95379011 0.07591955 +H 2.18760328 -1.57371589 1.48030712 0 -0.24131890 -0.15983155 0.67556408 2.12595585 -0.81217248 1.02424648 0.10004205 +H 0.42703661 -1.65959337 2.12170469 0 0.06697093 -0.34985332 0.09153801 1.56796660 -0.85484274 -1.26188918 0.07100629 +H -1.73169958 0.66581273 -1.07140572 0 0.14553909 0.19757579 0.25873329 -1.17639212 0.08700742 -1.24918764 0.13404457 +H -1.87491057 1.61007116 0.36822919 0 0.08940155 0.40526902 0.06583614 0.92677212 0.85743557 -1.73988286 0.07040715 +H -1.55593140 2.59276947 -1.35451472 0 0.16910176 -0.08818040 -0.08478025 0.64183737 -2.13981421 1.50531874 0.09201232 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-589.2999400516612 dipole="-0.08801221106712405 0.07163809881847213 0.2955373860393363" free_energy=-589.2999400516612 pbc="F F F" +C -0.00412641 -0.10091027 -0.17104887 0 -0.87990809 -0.44850117 1.83252758 2.41954348 0.72132194 0.66002834 0.49851977 +O -0.77145906 -0.91098299 -0.51522209 0 -0.29563488 -2.47004460 0.30699393 -1.83037264 -1.77751786 -0.52478987 -0.42472895 +O 1.02620521 -0.30780230 0.64524344 0 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0.01720701 +C -1.23739506 1.73098901 -0.72211027 0 0.74793480 2.03770617 -1.46386628 -2.62309938 2.32109731 -1.14367469 0.05258733 +H 1.47089921 -2.41261036 0.46033173 0 0.34282770 -0.30020092 -0.13242786 -0.79434911 1.58377052 1.58126782 0.06217579 +H 2.03268883 -1.38084830 1.88917122 0 -0.63963888 0.57179587 0.04262353 -0.27235630 -0.63650027 0.78586854 0.09957719 +H 0.15281837 -1.69266939 1.62086951 0 -0.11132384 0.13646236 -0.10526370 0.48047166 -0.94965092 0.73999870 0.08833752 +H -2.10220587 1.04971748 -0.81830928 0 0.32791104 -0.07648381 0.41803569 0.43244246 -0.01070182 -0.34650033 0.05037792 +H -1.48224621 2.37415721 0.16043227 0 0.01845163 0.41431690 0.27317635 0.23397946 -0.05787809 -0.48999601 0.03740860 +H -1.08617215 2.35837462 -1.65285235 0 -0.06559346 0.04120446 -0.33370151 -0.90023234 -0.27804134 0.89004598 0.06501157 +12 +Properties=species:S:1:pos:R:3:molID:I:1:momenta:R:3:REF_forces:R:3:charge:R:1 Nmols=1 Comp=DMC(1) REF_energy=-589.3694153248541 dipole="-0.1289549754888705 0.4574149578419994 0.1443152516947127" free_energy=-589.3694153248541 pbc="F F F" +C -0.04641659 -0.16221259 -0.15843471 0 0.83146720 -0.05377461 -0.85347954 0.68694353 -2.83784293 0.95134957 0.50249138 +O -0.73700433 -1.08124862 -0.43259214 0 -0.16739270 -1.20784662 1.13711263 -1.45226348 -1.16148435 -0.26849884 -0.45982412 +O 1.07395989 -0.29015227 0.59464970 0 -0.82237882 0.32193976 -1.52071842 -0.16495652 0.65722019 -0.19205005 -0.27273157 +O -0.10403537 1.02109922 -0.50845822 0 -1.03604463 -1.45346489 1.52951702 0.33119792 6.28447988 -1.61433787 -0.26315262 +C 1.24581481 -1.49052198 1.22034056 0 1.30484845 1.41901515 0.97323870 0.19561350 -2.39799245 2.80762374 0.05158140 +C -1.27231013 1.91001069 -0.80111017 0 -0.68748924 1.02124904 -0.61441520 0.25893853 -3.75898410 -0.62559424 0.00975886 +H 1.70350229 -2.30650933 0.59001839 0 0.61088825 -0.19869204 -0.20163109 -0.06388944 1.01445816 0.60014825 0.05308787 +H 1.79085916 -1.25924972 2.20277926 0 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free_energy=-588.8271299077004 pbc="F F F" +C -0.05910918 -0.09929360 0.11064090 0 0.85991540 -0.91967731 2.67131894 -2.76399146 0.57966032 -3.45608734 0.48096920 +O -0.63096726 -0.83713285 -0.68312468 0 1.91405657 1.21354667 -0.54267536 1.84067895 -2.95773038 2.15170134 -0.48606505 +O 1.02960588 -0.16779644 0.75838947 0 0.68471281 0.99336380 0.27760258 -0.02267843 1.37046186 1.18677878 -0.23354406 +O -0.53629003 1.14616110 0.00813872 0 -0.80951587 1.72323760 -0.71343742 0.44419351 1.85701207 1.33540566 -0.28769420 +C 1.61400056 -1.39971739 1.01827950 0 -2.13933753 -0.39630693 -1.18347007 1.64927916 0.61267396 -1.80619866 0.01934998 +C -1.31288600 1.24354746 -1.18340617 0 -1.44257582 -1.38797408 -0.53504152 -0.51420854 1.72058421 0.11139427 0.01538702 +H 2.57187140 -1.27155687 0.37128481 0 0.39858705 0.29369888 -0.46956063 -0.94038426 -1.09487105 1.59214454 0.08371832 +H 1.66236737 -1.42286053 2.07494191 0 0.46010476 -0.24132036 0.07334257 0.93400929 -0.47129910 0.98309560 0.08876278 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free_energy=-589.0863766859167 pbc="F F F" +C 0.01814634 -0.12205397 -0.01683411 0 1.66188566 -0.28883139 -0.53207948 -0.62995656 2.39859891 1.77063903 0.47918915 +O 0.46775632 -0.56934271 -1.00928622 0 -0.41038267 -0.45613623 0.28380176 0.18778631 -0.99993611 -1.11891534 -0.41398061 +O 0.80559996 0.54768678 0.91228126 0 -0.35105030 -0.52083382 -0.81076885 -0.23562037 -0.52181798 -1.76448337 -0.28075466 +O -1.31195124 0.01438795 0.29942473 0 -0.20024508 0.31670883 -1.44058409 0.54369346 -0.71977621 -3.04721651 -0.29892790 +C 2.24972452 0.39822420 0.77617969 0 0.14832148 1.16940169 0.65491796 -0.94932955 -3.80370890 0.27853170 0.01630528 +C -2.24493317 -0.29323360 -0.93347503 0 0.30400166 0.29670741 1.88727769 1.68563346 0.59690761 1.74856769 0.00949448 +H 2.94451483 1.07621183 0.42526461 0 0.13140725 -0.29301071 0.27758837 0.18935722 2.91005894 0.29631717 0.08585142 +H 2.40100931 -0.09126054 1.72756951 0 -0.03601958 -0.07098061 -0.30329448 1.08015514 0.55645142 0.60255036 0.07943246 +H 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dipole="-0.15935574083916124 0.047218579272444744 0.12773698336813336" free_energy=-589.4101937965356 pbc="F F F" +C 0.08774631 -0.09773545 -0.18971600 0 1.13304846 -0.15039474 0.59515098 0.04110841 0.05071624 -0.46460225 0.47072559 +O 0.52459645 -0.65811560 -1.18725711 0 0.31402923 0.02389172 -1.08810528 -1.15946775 1.35408999 2.54285234 -0.42283844 +O 0.76775189 0.48433593 0.84736311 0 0.15361744 -0.94685807 -1.41937924 -0.21141791 0.18018957 -1.55822140 -0.24214904 +O -1.18781526 0.13954220 0.21992055 0 -0.27049816 1.39869617 -0.37201157 -1.00009520 -0.60861140 -2.52387258 -0.25397324 +C 2.15336814 0.44198537 0.86639636 0 0.13527269 1.42026853 -0.18472440 2.60161088 -2.30637445 1.76980049 0.04016690 +C -2.34959736 -0.30522918 -0.59041246 0 -0.53421185 -1.03810685 1.96291253 -0.96450640 0.40431411 0.39663194 0.02272841 +H 2.84226772 1.33478388 0.80993720 0 -0.24480152 -0.17767751 0.27231481 -1.63621179 -0.34287341 -0.13948975 0.06407654 +H 2.38227515 -0.07245967 1.88846687 0 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Comp=DMC(1) REF_energy=-589.1071319670215 dipole="-0.062489736883742375 0.04760221384437431 -0.17637674309490897" free_energy=-589.1071319670215 pbc="F F F" +C 0.01302011 -0.15518936 0.16247282 0 1.28465570 -0.25632449 0.53472618 0.38864873 4.11875016 -0.46846973 0.49229358 +O 0.34707394 -1.26122029 0.23899272 0 -0.48795535 -1.09680901 0.83565586 1.95870327 -2.83292380 0.35656183 -0.41038426 +O 0.77321172 1.01540128 0.07866809 0 0.89568017 -0.99335829 0.36757999 -1.61706912 -2.01210936 1.22710241 -0.27819125 +O -1.20484138 0.25434227 0.01153836 0 0.26110927 2.45029429 -0.75574405 -2.15970693 1.81385003 -0.22149152 -0.27333543 +C 2.12605453 0.86931050 0.02027402 0 -2.49371313 -0.76054014 -1.80145088 2.58478541 -2.54605170 0.03060636 0.04246429 +C -2.09801721 -0.79180828 -0.43655238 0 0.03644543 1.47943635 0.02557830 0.91363132 1.06790542 -1.06745640 0.00648118 +H 2.36601490 1.14968157 -0.96505151 0 -0.18423281 0.42359317 0.58059387 0.91140207 0.51179496 -1.34966671 0.06120034 +H 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0.0044284920513152715" free_energy=-589.4134799850664 pbc="F F F" +C 0.09028485 -0.15975579 0.10430624 0 -0.74923080 0.72699661 -0.97765982 -3.83468718 1.84500846 -1.16023491 0.47941757 +O 0.00391493 -1.33601589 0.18088188 0 0.03987721 0.50622001 0.57798245 1.53273299 -0.71487696 0.38005159 -0.40886220 +O 0.97803498 0.77608379 0.08300040 0 1.32390597 -1.50234344 -0.90981036 1.06873518 0.26654394 0.06903393 -0.23114860 +O -1.11998168 0.57276557 -0.14382411 0 0.40467602 0.05701692 0.02276140 1.37280134 -0.81726931 0.81424947 -0.30954680 +C 2.34944234 0.36434194 0.13885913 0 0.98708128 0.43893389 0.09729177 -1.64977987 2.23136632 2.28624717 0.00528835 +C -2.24089451 -0.24244592 -0.28892305 0 -0.99847038 -0.30234685 -0.05049300 0.16340974 -2.45877593 -0.72504713 0.04286273 +H 2.85561638 0.98787858 0.87313596 0 -0.01836656 -0.48904786 0.92863816 0.08130129 -0.13647745 -0.09679858 0.08536385 +H 2.29591358 -0.61632420 0.34793273 0 -0.18762540 0.29602333 0.38165180 0.31396361 -3.72264316 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REF_energy=-589.0356897654842 dipole="0.21188923153969916 0.05143881400561101 0.08808459653006212" free_energy=-589.0356897654842 pbc="F F F" +C 0.08355682 -0.11424958 0.11520899 0 -0.49191021 -0.37577257 1.48994126 -2.67479766 0.05047682 -1.69130266 0.46022912 +O 0.16314034 -1.28433485 0.40917062 0 0.45352511 0.53671200 0.51850514 -0.73822119 1.82983056 -0.13603856 -0.38695074 +O 1.05595446 0.74682359 -0.04963945 0 0.79676196 0.23847615 -0.65360721 -0.30370055 0.58259495 0.35030715 -0.21698239 +O -1.21769403 0.56916583 -0.37136759 0 0.93457336 0.04448707 -1.77318995 2.89319069 -1.66423829 1.79500368 -0.31332019 +C 2.36749079 0.28532400 0.32065062 0 -1.10231803 -0.11647029 0.30458482 -1.05879226 -3.13219775 -2.00834843 0.00254320 +C -2.38311414 -0.20865726 -0.34350727 0 -0.10838092 -0.20399926 0.29981772 -1.68800038 -0.36935372 -0.71545292 0.05134255 +H 2.59706352 0.46113190 1.31870441 0 -0.22041369 -0.23963546 -0.48028965 0.77531796 1.62713856 1.36552105 0.08628622 +H 2.08667116 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