47
crest_ensemble.xyz_part_000_opt
  C          -0.79513695598834      0.69242585480213      1.42437174800982
  C          -1.14327369633688      2.19517492812541      1.35711689968674
  N           0.00080054629212      2.85382508966853      1.98451456742032
  C           1.14477923210295      2.19428642287789      1.35782378471177
  C           0.79541449973951      0.69176829940666      1.42457543102319
  C          -1.70994294856440     -0.08748772811743      0.50246576610355
  C           1.70983951695968     -0.08847776315060      0.50255656904647
  C          -1.77130759591937      0.10930271267458     -0.90039550868226
  C          -2.84181897940764     -0.41619453117915     -1.63291376554182
  C          -3.82844613933122     -1.18560014992552     -1.03270173792576
  C          -3.74575022776056     -1.42036728177719      0.34200491252069
  C          -2.70477173054319     -0.85350777611948      1.09270184142757
  C           2.70434420733694     -0.85495155114334      1.09274964594637
  C           3.74513459974342     -1.42214853323556      0.34204239451822
  C           3.82799141130143     -1.18727159394835     -1.03263214308457
  C           2.84170258608996     -0.41739863318796     -1.63280179975979
  C           1.77137129318017      0.10846327402221     -0.90028198681861
  O          -4.63325559558952     -2.15989245335686      1.05130257759657
  C          -5.73744410845332     -2.74168094232110      0.34427933791661
  O           4.63231159197069     -2.16209953052196      1.05130628392345
  C           5.73630650624236     -2.74424260373420      0.34427298668701
  C          -0.68231016087827      0.70270802552605     -1.61485848085448
  C           0.68268348545952      0.70238433964596     -1.61478676521625
  C           0.00034909629876      1.11416880628526     -2.78755631972226
  O           0.00048647153255      1.46192001166408     -3.95959979936601
  H          -1.05461707193793      0.35287673914151      2.43119140777856
  H          -2.07833614641618      2.42574213207492      1.88152994277665
  H          -1.25852747202920      2.50802701491039      0.29881822353120
  H           2.07964713271726      2.42402845894287      1.88294139347237
  H           1.26104505204042      2.50718901347680      0.29965771911358
  H           1.05437122932663      0.35162843728509      2.43132733386027
  H          -2.87619880542003     -0.24142139832247     -2.70487589152496
  H          -4.63308731138682     -1.59103101302523     -1.63430399196151
  H          -2.71003704100321     -1.00991571837466      2.16819327178509
  H           2.70950997670089     -1.01147781670547      2.16822464895896
  H           4.63249991011111     -1.59295530545228     -1.63424082066972
  H           2.87620316410885     -0.24252071662056     -2.70474295547149
  H          -6.31464069590925     -3.28255785296366      1.09485959329045
  H          -6.36252736878881     -1.96579443092773     -0.11342063649332
  H          -5.38704496120618     -3.43963772736923     -0.42540331059594
  H           6.31325986336494     -3.28542145430884      1.09482258439211
  H           5.38567004704471     -3.44198369405964     -0.42549753109413
  H           6.36171044654760     -1.96855145033736     -0.11331991331098
  C           0.00147874501317      4.29871577747155      1.78238811611466
  H          -0.88600929991526      4.73919056813752      2.24977783563392
  H           0.88923376884470      4.73831058809764      2.25011011358271
  H           0.00186983661523      4.57200455494878      0.70918478626497

47
crest_ensemble.xyz_part_001_opt
  C          -0.69770508659085      0.61015911136275      1.40322054276148
  C          -1.06841764900056      2.10929495184621      1.42991529421697
  N           0.09774834955841      2.75608343615068      2.02949890104157
  C           1.21621577557172      2.14414569117505      1.31420758118342
  C           0.89092694187770      0.63532278796866      1.33290617201127
  C          -1.64213120252965     -0.13265060900094      0.47984546201552
  C           1.77387075055710     -0.09684909415116      0.34220894895068
  C          -1.76180292762129      0.13322532423119     -0.90779977967358
  C          -2.85631086219376     -0.36623613483669     -1.62262909980681
  C          -3.81175460288453     -1.17450206003515     -1.02301589445729
  C          -3.67241589707205     -1.47580992367687      0.33394170721139
  C          -2.60654966855286     -0.93663475177891      1.07014667978786
  C           2.79862367077925     -0.88435911627402      0.87046182608699
  C           3.80474184591680     -1.41021203185728      0.05156876879873
  C           3.82290026701273     -1.11486175987343     -1.31671966690360
  C           2.81907141612916     -0.33248600068693     -1.84874719660780
  C           1.77435219893169      0.15745425489820     -1.04606095284298
  O          -4.52539203760168     -2.25791537548541      1.04000626232391
  C          -5.65297828915664     -2.81334225327141      0.34867185313857
  O           4.81575762297027     -2.19602330443177      0.49748142726641
  C           4.84902127994132     -2.52931843409313      1.89197714091104
  C          -0.70699813416385      0.77185585776445     -1.63457237144646
  C           0.65669744550369      0.78082318440355     -1.68757406096903
  C          -0.07286069135141      1.24669018126828     -2.81085125529557
  O          -0.12098042633622      1.65261424499845     -3.96278788137164
  H          -0.90932151524284      0.21357813133537      2.40035100597748
  H          -1.97816727211399      2.29875563086279      2.01199122053243
  H          -1.24186971950126      2.47202685830380      0.39584489269099
  H           2.17428588974161      2.36614715730214      1.79938981779300
  H           1.27138328807442      2.50485778301215      0.26661082153966
  H           1.19740189444252      0.26148395193211      2.31415906181824
  H          -2.93494335334807     -0.13907005783068     -2.68237385428016
  H          -4.63608484538520     -1.55815688166641     -1.61205967310141
  H          -2.56742048334150     -1.14625509023742      2.13584580025892
  H           2.81553950749377     -1.06265776541993      1.93991074944686
  H           4.62123604487337     -1.50989787468869     -1.93717484522249
  H           2.80882566775939     -0.11155045780250     -2.91255230589213
  H          -6.30027371041809     -2.02106737903013     -0.04564655611139
  H          -5.32862554567902     -3.46977263133076     -0.46754402454513
  H          -6.19683090048630     -3.39512169509721      1.09353475624904
  H           4.96551374921832     -1.63005668197799      2.50857188277561
  H           3.94229382962024     -3.06968925825920      2.18873741451578
  H           5.71886745416874     -3.17472847543789      2.01836066128713
  C           0.06785880811796      4.20853458570360      1.89171703980565
  H           0.97285628829834      4.64193120943801      2.33125797013590
  H           0.00746607379977      4.52663179065066      0.83279465870737
  H          -0.79990842838667      4.61392429442382      2.42346656118760

47
crest_ensemble.xyz_part_002_opt
  C          -0.86321794121844     -1.11659015326783      0.95438981806280
  C          -1.40837713686015     -1.21964545707697      2.38454888285329
  N          -0.93887357232537      0.00831393418447      3.04734903721976
  C           0.31090130233761      0.43200581263381      2.37792161375080
  C           0.57477147274330     -0.63563542227454      1.30089752110777
  C          -1.74759368946201     -0.25788765403728      0.05869206567713
  C           1.64400582575537     -0.30695520638243      0.27541479754141
  C          -1.78610938325442     -0.52351917090545     -1.32582660418447
  C          -2.75893660614560      0.07935900155954     -2.13848621455004
  C          -3.64635797550197      0.99431697700950     -1.60952265072881
  C          -3.57362144253931      1.30760989494309     -0.24573220951003
  C          -2.64545569754444      0.66937991390400      0.58415109995534
  C           2.73239079860798      0.43261625588355      0.72286044525753
  C           3.89058732569614      0.59929308783496     -0.04776270324734
  C           4.00006286842736     -0.01734259605442     -1.29665226523298
  C           2.92037799047027     -0.75079733200662     -1.75846586690011
  C           1.73261429080940     -0.88398671252548     -1.02141561624272
  O          -4.46442490537483      2.23407965166121      0.19199574892767
  C          -4.43116728357705      2.59470058674761      1.57946229905822
  O           4.85623112243900      1.36222701492734      0.51928088277091
  C           6.07697489321436      1.54949128839640     -0.21129352988512
  C          -0.72816433725468     -1.29740649638409     -1.90010420013422
  C           0.61896166611903     -1.44547854484513     -1.72768067990665
  C           0.02219010508745     -1.93017251208807     -2.92144071391781
  O           0.10884551351569     -2.42991138385628     -4.03404825894861
  H          -0.81692197046145     -2.11613491445062      0.50948841293237
  H          -0.99402324242472     -2.12798460926424      2.86158189626027
  H          -2.50273533952083     -1.29325380412590      2.41901010324731
  H           1.13641815895076      0.49244953516564      3.09840385279499
  H           0.19210797721563      1.42538833840484      1.91627808124688
  H           1.00196106830740     -1.50202102966656      1.83374424786481
  H          -2.78547015977869     -0.15860931390260     -3.19828158129478
  H          -4.39195295853500      1.48280663812770     -2.22920633836539
  H          -2.61235487816583      0.87722150433745      1.64770868156515
  H           2.72905672050623      0.88588323478658      1.70855900530919
  H           4.89051110063613      0.07474673010847     -1.90659909544923
  H           2.96869099596123     -1.21197633430418     -2.74118012014245
  H          -4.65344526896835      1.73023541594339      2.21656069042224
  H          -3.45595092926623      3.01509989340776      1.85306052491596
  H          -5.20612274129446      3.35180338799977      1.70462856650559
  H           5.88809898206603      2.04813195094541     -1.16921411653699
  H           6.70050606405640      2.18590780408457      0.41728036079561
  H           6.58203765346760      0.59161670057410     -0.38267686080159
  C          -0.82026974171656     -0.13935248510609      4.49209520598339
  H          -0.53465661169665      0.81456563732980      4.94840552230401
  H          -1.78873835338022     -0.43570004733841      4.91159705401217
  H          -0.07271306832310     -0.90329891203775      4.78313306863678

47
crest_ensemble.xyz_part_003_opt
  C          -0.59082848698877      0.36116682509623      1.54811909592362
  C          -1.10370050964841      1.73713204424529      2.03492278046649
  N          -0.54363615345259      2.65120607885534      1.04604747508375
  C           0.86058439078211      2.26176870068763      0.89020962951103
  C           0.90092259820620      0.75644778921375      1.27711720428732
  C          -1.58863799162128     -0.17363342585402      0.53339450704319
  C           1.85653033891363     -0.07454136175227      0.44874389158907
  C          -1.67728283126885      0.18450535775218     -0.83439618321473
  C          -2.83182174517416     -0.14048698270546     -1.56332950871736
  C          -3.87702893369129     -0.85864645367146     -1.00595705847960
  C          -3.76373691117036     -1.26576751692121      0.32671888858013
  C          -2.63602304335082     -0.91004243793832      1.07570941027646
  C           2.85550999282510     -0.78568758282681      1.09536762156484
  C           3.86684896748788     -1.44376753477951      0.37930966249101
  C           3.91329185885324     -1.35426958396733     -1.01457697805881
  C           2.92482893194370     -0.63066308779136     -1.66874727935733
  C           1.88518412847422     -0.01633168442660     -0.96487319847273
  O          -4.69794482247917     -1.99174953162490      0.99113441157770
  C          -5.88113463352825     -2.37259288886014      0.27552297400688
  O           4.76707658761335     -2.11841273560342      1.13762279829983
  C           5.84586594910922     -2.78237073417038      0.46533112700704
  C          -0.56528020100200      0.69097365122421     -1.57825985040126
  C           0.79289220279777      0.58493303808435     -1.66981877444644
  C           0.06905292095163      1.03294846547066     -2.80037692797919
  O           0.01919438322208      1.37344629086108     -3.97464127891955
  H          -0.59084874195631     -0.35013247118988      2.38023707295730
  H          -0.72059100484552      1.93447593500946      3.05809737182505
  H          -2.19730989684522      1.80249060239192      2.05668070620191
  H           1.52403752329323      2.82809533587760      1.57061937863111
  H           1.20106959771148      2.45637970123757     -0.13402176601412
  H           1.31832563104704      0.72387468028284      2.28973730509044
  H          -2.88263940903009      0.15440073898305     -2.60799031038004
  H          -4.74424757189113     -1.10261823632126     -1.60773390294142
  H          -2.61208441160394     -1.20099737194978      2.12305566748462
  H           2.88592210251569     -0.82855371723398      2.18108920658926
  H           4.69709454364975     -1.83208262812497     -1.59003425671056
  H           2.93941933854149     -0.56036260416717     -2.75296967128511
  H          -6.48382929373542     -2.94002879006415      0.98542903473759
  H          -6.43894145284056     -1.48991879138688     -0.05906873400071
  H          -5.63273487557725     -3.00434320040272     -0.58557891421983
  H           6.43881039417747     -3.24979113107912      1.25215023312448
  H           5.46840437584366     -3.55180218016695     -0.21863264319898
  H           6.46482058169689     -2.06483634138958     -0.08637512267814
  C          -0.73049512725446      4.05936394351831      1.36082275102138
  H          -1.79982521868056      4.28560706103785      1.43699031051785
  H          -0.24382499342355      4.34695410437765      2.31323960386054
  H          -0.30756866909688      4.67803388896267      0.56143262772604

47
crest_ensemble.xyz_part_004_opt
  C          -0.90184558162334      0.75955670530677      1.28915942307220
  C          -0.86308261564506      2.26677056465455      0.90946278805009
  N           0.54166779538609      2.65549907984834      1.06113533053073
  C           1.10472099005222      1.73937712853152      2.04636700060908
  C           0.59054585522627      0.36453808258126      1.55789447225904
  C          -1.85502732166410     -0.06850600727305      0.45486692584517
  C           1.58700003909098     -0.16955653487033      0.54153082513090
  C          -1.88213255176053     -0.00127717793602     -0.95868644182134
  C          -2.91986437391681     -0.61302953622349     -1.66746741940649
  C          -3.90732498921575     -1.34289922633181     -1.01846863846408
  C          -3.86236833665200     -1.44145464458056      0.37474046888579
  C          -2.85299901152593     -0.78580393627097      1.09602927561785
  C           2.63037101930858     -0.91390819857898      1.08025468562227
  C           3.75793551215790     -1.26888632344078      0.33035094678952
  C           3.87471411172276     -0.85241817448708     -0.99904972515352
  C           2.83318387990533     -0.12644091451590     -1.55341077629974
  C           1.67865870030757      0.19762503462857     -0.82419794241147
  O          -4.76191104191021     -2.12294108459303      1.12756822104975
  C          -5.83962465030451     -2.78323634289454      0.45021584468945
  O           4.68816858964592     -2.00347643354200      0.99049798884850
  C           5.87118432034150     -2.38306587924968      0.27411814184520
  C          -0.79011591402287      0.60758305341942     -1.65750378412265
  C           0.56842794083579      0.71160715969202     -1.56532522175777
  C          -0.06551546225702      1.05559646901264     -2.78727911575095
  O          -0.01394006983865      1.39798432956577     -3.96102998425123
  H          -1.32015712372671      0.72081336397620      2.30113317273638
  H          -1.52333172395155      2.83051880598385      1.59520820863189
  H          -1.20762189903137      2.46629561160148     -0.11253408048732
  H           0.72473621999859      1.93494049681803      3.07109284948363
  H           2.19842762819143      1.80472841269125      2.06476885872605
  H           0.59142109784573     -0.34788594275948      2.38905441279793
  H          -2.93391056335063     -0.53607165573507     -2.75125926334595
  H          -4.68970655804418     -1.81849927407698     -1.59778010377855
  H          -2.88429615286103     -0.83567715759246      2.18148416019713
  H           2.60403912086015     -1.21210422357260      2.12555084038942
  H           4.74204860859953     -1.09520339748331     -1.60122692326028
  H           2.88695967903643      0.17497498706997     -2.59609005327174
  H          -6.43314272596764     -3.25604708330691      1.23342207814061
  H          -6.45876862713701     -2.06279970168861     -0.09754945563162
  H          -5.46149086515797     -3.54832277211912     -0.23829922070305
  H           5.62237403512825     -3.00762220324598     -0.59213494291324
  H           6.43288787238744     -1.50001819997749     -0.05294655127689
  H           6.47083922346102     -2.95798088883844      0.98061583084380
  C           0.73059898688824      4.06326902829291      1.37688784742807
  H           1.80049166438793      4.28848425529898      1.44818596663031
  H           0.30432049828582      4.68276764303095      0.57989976867831
  H           0.24826882151341      4.34972127858020      2.33184367717879

47
crest_ensemble.xyz_part_005_opt
  C          -0.79493514722166      0.56370844427308      1.31161500005221
  C          -1.14383761217049      2.06632640145088      1.38247452948979
  N           0.00033267042096      2.66556404000715      2.06748678547462
  C           1.14411395338388      2.06635745472854      1.38175971958391
  C           0.79520588453099      0.56375222112530      1.31138549072484
  C          -1.70961437375088     -0.13101053721705      0.32227529276842
  C           1.70959129025930     -0.13142553676057      0.32210272422018
  C          -1.76795046981802      0.18835470185934     -1.05127988578732
  C          -2.83913291779964     -0.27514761618543     -1.83448413987569
  C          -3.81395389291632     -1.09233429385185     -1.30085651480255
  C          -3.73918071524994     -1.45046879739756      0.05033030493382
  C          -2.70583789595308     -0.95278212168194      0.85289167129609
  C           2.70556190718444     -0.95348814671598      0.85273061344103
  C           3.73865976394642     -1.45162961133551      0.05013024318014
  C           3.81347202718317     -1.09362929762497     -1.30108857659168
  C           2.83892082540486     -0.27611869824233     -1.83471924270432
  C           1.76796441244270      0.18782477947662     -1.05147681676526
  O          -4.72500954120443     -2.26653178849203      0.49823258025134
  C          -4.70180244387726     -2.66280401591467      1.87633058921102
  O           4.72422114308586     -2.26801912060057      0.49802965888371
  C           4.70095792209540     -2.66418362226702      1.87615763881195
  C          -0.68222297319538      0.85290514311304     -1.70621105104515
  C           0.68238230829148      0.85270292666368     -1.70632247212430
  C           0.00006309304648      1.37597972911773     -2.83433113483297
  O           0.00003668266465      1.83399445439648     -3.96735587841224
  H          -1.05347487416926      0.13522305059546      2.28430608876833
  H          -2.07881678439074      2.24792462414497      1.92588504994813
  H          -1.25891393868718      2.47421588243212      0.35725866383200
  H           2.07941295214024      2.24806569016522      1.92457897043318
  H           1.25851342771008      2.47414850712268      0.35643647789193
  H           1.05393100729258      0.13562276097487      2.28418496056833
  H          -2.87306996552028     -0.00491524793791     -2.88635162563543
  H          -4.63257349413503     -1.46688283140856     -1.90741760716347
  H          -2.67862417016590     -1.18109396751917      1.91259096224947
  H           2.67836026825861     -1.18167397748787      1.91245717644792
  H           4.63192125416588     -1.46852119746192     -1.90766761452436
  H           2.87289799829847     -0.00596991538750     -2.88660704501281
  H          -4.79978671811243     -1.79322509820861      2.53708957122635
  H          -5.56194422503612     -3.32029007989195      2.00677025607351
  H          -3.78079204506019     -3.20871481882310      2.11289863126074
  H           5.56085847002635     -3.32198744644187      2.00658559596171
  H           4.79931687896051     -1.79459481034470      2.53684734024944
  H           3.77975561001387     -3.20972661983750      2.11282805190198
  C           0.00030221923432      4.12307633179736      1.99329164823863
  H           0.88828478076998      4.52035367033021      2.49699767828702
  H          -0.00027470754898      4.48821288108877      0.94796633878173
  H          -0.88712331022826      4.52040081517467      2.49794990343405

47
crest_ensemble.xyz_part_006_opt
  C          -0.81935411339850      0.68580723422691      1.27931072278773
  C          -0.82016222061306      2.21218978788784      0.98270688604238
  N           0.58384049555904      2.61641621369747      1.09438918709135
  C           1.20173743569269      1.66133722385658      2.00664122046748
  C           0.68913807947654      0.30435415595208      1.46807273642561
  C          -1.79060125496124     -0.11318637958247      0.43697343392365
  C           1.65396424040279     -0.15747010345393      0.38778853732335
  C          -1.87340758358387      0.03171074709070     -0.96838889356949
  C          -2.92709527143949     -0.55900121754212     -1.67117767031495
  C          -3.87693434506164     -1.34180980093040     -1.02761908970532
  C          -3.77725581132471     -1.51580427927367      0.35527110408850
  C          -2.75173887149571     -0.88269684902445      1.07408187133007
  C           2.73405719568232     -0.91280425671373      0.85817313827547
  C           3.83130187149587     -1.20505142783145      0.04505617901642
  C           3.88308010577766     -0.71470120640038     -1.26623153211603
  C           2.81901360820956      0.01584413219056     -1.74663859339515
  C           1.68436206153670      0.27969333679968     -0.95280833165806
  O          -4.63705524974948     -2.25350591883506      1.10181384319138
  C          -5.72909631459764     -2.89418454781834      0.42830317383120
  O           4.89938221145320     -1.94271074558456      0.44041031183431
  C           4.89692023716157     -2.47348068696478      1.77225046030552
  C          -0.81863551349472      0.69867378406719     -1.67142836675158
  C           0.54030501720198      0.81915468339621     -1.62089821309721
  C          -0.14178983668567      1.22711714001896     -2.79629040878130
  O          -0.13854728731211      1.64161713450604     -3.94755467472564
  H          -1.19625219198903      0.58292923928409      2.30296897943592
  H          -1.45770188539849      2.72585873133795      1.72686198048766
  H          -1.21279378875812      2.46174879746707     -0.01053277289344
  H           0.86233187403214      1.79726232578108      3.05501009752374
  H           2.29418714214033      1.74531818518527      1.98362353356411
  H           0.73398803437617     -0.44947234154829      2.26051810429726
  H          -2.98385884925058     -0.42247602340079     -2.74765869611942
  H          -4.67280682320191     -1.79897189257745     -1.60328202993899
  H          -2.74119317687912     -0.99259963658361      2.15552148070453
  H           2.71923462327757     -1.24547204251616      1.89051750950437
  H           4.74803030932743     -0.93137947547418     -1.88533223217489
  H           2.82713760859198      0.37479116561228     -2.77217717268514
  H          -5.36511791852879     -3.61402159098429     -0.31451709208095
  H          -6.28626956703214     -3.41892064305763      1.20508678530236
  H          -6.37853135095506     -2.15552612234511     -0.05651429690253
  H           4.04018885559163     -3.13995387004907      1.92779561672803
  H           5.82423908467834     -3.03994336739515      1.86436399547698
  H           4.88208978484289     -1.66831568771316      2.51663069469579
  C           0.76603846908376      4.00947152413583      1.47320766766618
  H           0.29689795483040      4.66114386079431      0.72764331988508
  H           0.32174414585322      4.23997713449933      2.46119021547748
  H           1.83468162193531      4.24845841881277      1.51019204382620

47
crest_ensemble.xyz_part_007_opt
  C          -0.68907175394055      0.30621184969459      1.46042729990158
  C          -1.19985875036926      1.66606339550669      1.99344017955340
  N          -0.58034969514747      2.61660427080599      1.07757755278719
  C           0.82309356033961      2.20987603865089      0.96790440009489
  C           0.81998113276971      0.68466648876000      1.27044045837791
  C          -1.65430495441670     -0.15878816153347      0.38182792410441
  C           1.78999721609748     -0.11904226258659      0.43112296086448
  C          -1.68410498389217      0.27327500231056     -0.96050721589930
  C          -2.81905032701851      0.00767650944197     -1.75334597909377
  C          -3.88396009459374     -0.71977614855630     -1.27015199410823
  C          -3.83282609601492     -1.20513894897229      0.04298324385600
  C          -2.73530583317120     -0.91098161596301      0.85505568414879
  C           2.74973568135272     -0.88779457141326      1.07119936022962
  C           3.77431200078924     -1.52519960564582      0.35483658958077
  C           3.87438555543036     -1.35646253357717     -1.02864217963961
  C           2.92594431370109     -0.57446396809910     -1.67527816511168
  C           1.87315946123936      0.02056391554357     -0.97478438783188
  O          -4.90172393742942     -1.94007366753852      0.44108891829998
  C          -4.90007070303741     -2.46558537688228      1.77498783694592
  O           4.63291739093877     -2.26146978558542      1.10414150274811
  C           5.72409529424105     -2.90614533885555      0.43312841922820
  C          -0.53939151862812      0.80881625219528     -1.63060060863850
  C           0.81952789411225      0.68683195832374     -1.68021888171978
  C           0.14344003880397      1.21037449903554     -2.80781670008498
  O           0.14090967170554      1.61935309106675     -3.96107421661772
  H          -0.73516423628599     -0.44426152526415      2.25598407116150
  H          -0.86051161881414      1.80573478301336      3.04133758936529
  H          -2.29218977789152      1.75149298394421      1.96983384688059
  H           1.46112926443114      2.72558052235851      1.71023182241654
  H           1.21626653893077      2.45499024083491     -0.02624571550806
  H           1.19672527846053      0.58520026122416      2.29448555960297
  H          -2.82673186081423      0.36269149459088     -2.78026260850100
  H          -4.74915891092279     -0.93784873883419     -1.88840961973105
  H          -2.72098535615958     -1.23970135150854      1.88867460789494
  H           2.73887121811431     -0.99373731500635      2.15302931844012
  H           4.66959396931341     -1.81706076418347     -1.60248446408650
  H           2.98308781987706     -0.44201656277804     -2.75225710170085
  H          -4.88451876736888     -1.65755213519920      2.51624953605878
  H          -5.82801552126586     -3.03067854314902      1.86919107245821
  H          -4.04412946376480     -3.13240823572745      1.93337745400304
  H           6.28046921641352     -3.42881854908944      1.21187726729609
  H           5.35925207962207     -3.62822462396342     -0.30708647960489
  H           6.37466903985738     -2.17023065879592     -0.05433699834820
  C          -0.76057436540796      4.01146056365100      1.45061002514270
  H          -1.82885782542015      4.25237418539793      1.48556499589651
  H          -0.31672291496815      4.24519347907623      2.43803079773404
  H          -0.28968529479786      4.65925390698124      0.70276362015341

47
crest_ensemble.xyz_part_008_opt
  C          -0.99114626850041      0.69398157842660      1.20957329124411
  C          -0.93090100580507      2.21836102438548      0.90621621681543
  N           0.47193352409738      2.58678960040036      1.11416774408849
  C           0.99732078659015      1.62416312337244      2.07537059954550
  C           0.48914672539529      0.27667290319593      1.51138563489261
  C          -1.91468857014896     -0.09010275619500      0.30140324713058
  C           1.51397896008167     -0.21953880845725      0.50397218281449
  C          -1.89057288393591      0.04682860684869     -1.10053874298716
  C          -2.90430842170921     -0.53160683467169     -1.88038728957683
  C          -3.90189220710555     -1.28818629095099     -1.29872498648357
  C          -3.91067328155528     -1.46105981945555      0.09094101570304
  C          -2.93462511070341     -0.84401295129772      0.88246708765900
  C           2.52991660421159     -1.00356792084046      1.03864235742518
  C           3.68011783108010     -1.33140189517883      0.31074890339213
  C           3.84873813497390     -0.84537925679776     -0.98906824645469
  C           2.83447451909904     -0.07914450337713     -1.54025686167639
  C           1.65778442623147      0.21845906005249     -0.83604231081811
  O          -4.92002293363102     -2.22339826946317      0.58226135320819
  C          -4.97754510069281     -2.43465318118169      1.99912303669147
  O           4.57833348137029     -2.11174683647382      0.96261653423841
  C           5.78355348570069     -2.46462118955129      0.26981943667342
  C          -0.77604437661305      0.69119972161716     -1.72897068056388
  C           0.57856461470512      0.78327844123533     -1.58628570157236
  C          -0.01349056604077      1.20149032394436     -2.80629456415448
  O           0.07810419230170      1.61084314042185     -3.95569129259662
  H          -1.44589135743830      0.60906268272017      2.20286415485778
  H          -1.60462273881211      2.75353986057259      1.60184667796129
  H          -1.24691625126256      2.47123824311300     -0.11301377196140
  H           0.58755680135934      1.77954864863168      3.09558453982789
  H           2.09041652470878      1.67871343300842      2.13013675890974
  H           0.45855214313149     -0.47156011440758      2.30985371788291
  H          -2.88037005964897     -0.39943013247604     -2.95856295090141
  H          -4.68025227505485     -1.75214595220534     -1.89657534284355
  H          -2.97003436646656     -0.92567644691616      1.96348620666290
  H           2.46332848843195     -1.35610764776800      2.06505079167263
  H           4.73492162258782     -1.06489730840680     -1.57241893982808
  H           2.92856170064773      0.27666024770329     -2.56274331123526
  H          -5.12065276294785     -1.48755009859083      2.53306211775598
  H          -5.83978587462399     -3.08149156111425      2.16468196225372
  H          -4.06894020224297     -2.93164377710892      2.35968227800435
  H           5.56125321537443     -3.03573853728748     -0.63940607763958
  H           6.36609949268992     -1.57128693747673      0.01522544724941
  H           6.35016476371838     -3.08621395840155      0.96394837920224
  C           0.66427761346074      3.97783226865499      1.49522521316234
  H           1.73376994450560      4.18866050121372      1.60545345533051
  H           0.26586050323111      4.63519155551457      0.71438702103724
  H           0.15881046885395      4.22853929891890      2.44832864380035

47
crest_ensemble.xyz_part_009_opt
  C          -0.79069422765101      0.81961327245605      1.30103987261196
  C          -1.13889610134244      2.33666289290014      1.13066632646662
  N           0.00056621066824      3.09895480830895      1.64158142508304
  C           1.13966714467522      2.33629542949131      1.13038333427449
  C           0.79103369989727      0.81936981016545      1.30098524115660
  C          -1.71658795612363     -0.00625275802961      0.43593367271891
  C           1.71661245527433     -0.00684902238919      0.43587054760235
  C          -1.77763162258619      0.09713416644401     -0.97757513414697
  C          -2.85911127976521     -0.45600689677977     -1.67292926433967
  C          -3.86080989078277     -1.16249995416501     -1.02297776323040
  C          -3.78191974407403     -1.30345831002638      0.36484399880002
  C          -2.72848559276444     -0.70936458272892      1.07539211788664
  C           2.72826970617021     -0.71031367454305      1.07531723083337
  C           3.78147972198591     -1.30479203872025      0.36475506623599
  C           3.86039222041768     -1.16388052728120     -1.02306845851730
  C           2.85893316499750     -0.45703143129735     -1.67300785661481
  C           1.77766688364993      0.09650168884228     -0.97763818467697
  O          -4.68411879495783     -1.97456708292166      1.12237467329201
  C          -5.79896015757502     -2.58294452457717      0.45544476151401
  O           4.68344825970714     -1.97621582752042      1.12228138982268
  C           5.79806963985387     -2.58499420963687      0.45535138939990
  C          -0.68254011335064      0.62620347264604     -1.73140123623587
  C           0.68274053368074      0.62596317265425     -1.73142702652826
  C           0.00013443461398      0.94364379166364     -2.93300361839928
  O           0.00015444942102      1.19413979760765     -4.12972343644658
  H          -1.05564315400197      0.54469696919968      2.32622733990856
  H          -2.06843335496823      2.60433722786243      1.64384994392860
  H          -1.26081010686116      2.55827865981999      0.06158282820191
  H           2.06941647092846      2.60372924811256      1.64330508846589
  H           1.26130044866438      2.55780720278565      0.06125275157651
  H           1.05601335768224      0.54452878272536      2.32618055122446
  H          -2.89092671612068     -0.35325503797508     -2.75427102343842
  H          -4.67384689097293     -1.59160924637297     -1.59613273225886
  H          -2.73554417658475     -0.79381000368632      2.15900545362828
  H           2.73532639529557     -0.79474638805513      2.15893140696965
  H           4.67327021441306     -1.59327963327348     -1.59623232781434
  H           2.89076556686321     -0.35430217579704     -2.75435118057626
  H          -6.38580332021225     -3.06041967168550      1.24075633401914
  H          -6.40960572341008     -1.82869553108469     -0.05486790076036
  H          -5.46120761977865     -3.33814328401633     -0.26410794599239
  H           6.40896601078509     -1.83097006004731     -0.05499274089999
  H           6.38476131879133     -3.06264694010845      1.24066834693261
  H           5.46005039379975     -3.34010135099770     -0.26417286817815
  C           0.00073625093241      3.19428779484801      3.10741105792902
  H           0.00015942133151      2.21863686118031      3.62537069776162
  H           0.88737864640024      3.74912225231686      3.43097034077699
  H          -0.88515402171639      3.75024991388625      3.43110334363303

47
crest_ensemble.xyz_part_010_opt
  C          -0.65877280607711     -0.88149626700963      1.03724034750041
  C          -0.40524052631025     -0.05612532981337      2.31188224325500
  N           0.81437790718820     -0.63871031040689      2.91417220551135
  C           1.28658224727172     -1.71151185088212      2.02189652926209
  C           0.78250911919567     -1.30260259764562      0.63167929344555
  C          -1.70239299063860     -0.34131780024447      0.07662262715968
  C           1.70200881773991     -0.28800688180723     -0.03825495660719
  C          -1.75222564422909     -0.61759026596926     -1.31077308987137
  C          -2.92549222681449     -0.32256327341409     -2.03635045412842
  C          -4.01004282869556      0.28771525520263     -1.44868924775574
  C          -3.94392686844334      0.61376208223427     -0.08867939439965
  C          -2.81061929199618      0.28308711234542      0.65888494824343
  C           2.59371239161404      0.49077785500480      0.69697495025041
  C           3.55203036509330      1.27633937275875      0.04764407911675
  C           3.66168515523628      1.26051393053739     -1.34912406427212
  C           2.78107351617620      0.49374482338328     -2.08474045275499
  C           1.77875775862584     -0.25289508961059     -1.44577017739288
  O          -5.03562344834538      1.23403172369640      0.42087265019402
  C          -5.02804554533280      1.59190002757617      1.80975331337009
  O           4.43847588380324      2.07350921428085      0.69741041796228
  C           4.37055779076645      2.12475891972485      2.12879331140910
  C          -0.62336578486332     -1.02718381835198     -2.09307975832951
  C           0.72909979557576     -0.86783650017889     -2.19900706980459
  C          -0.00176395122493     -1.25523643576492     -3.34917771439822
  O          -0.06477369525280     -1.50397484521810     -4.54456557061451
  H          -1.10582410839489     -1.83038577139759      1.37993581820848
  H          -1.24775855791811     -0.11582676562823      3.01265011236006
  H          -0.25076784422699      1.00545683715014      2.05972175545418
  H           0.84661826927494     -2.69076969018942      2.28868000383232
  H           2.37842373641691     -1.81076119939931      2.06723102748416
  H           0.73685562126347     -2.18481593297996     -0.01526225292974
  H          -2.94659153236364     -0.55815997269593     -3.09683920066784
  H          -4.90297631644781      0.52939748376289     -2.01641651796947
  H          -2.79887211792162      0.48800012209029      1.72143129565212
  H           2.53129842500496      0.46798612791919      1.77909585797730
  H           4.43007805589091      1.85779310169433     -1.83009104203576
  H           2.83647796555156      0.48695140034479     -3.16979289605873
  H          -5.98208940059952      2.08854043953564      1.98915808310089
  H          -4.95171886198669      0.70129916173473      2.44495141356553
  H          -4.20538165489917      2.28144388384920      2.03347816819729
  H           4.56946731887687      1.13963091663188      2.56778808003585
  H           5.14738279102444      2.82643499101912      2.43464903179941
  H           3.39147534974543      2.48804445132994      2.46334439863001
  C           0.64604113776896     -1.08265694869332      4.29173397022940
  H          -0.12588396296296     -1.87038988249762      4.39635328058518
  H           1.59415931235595     -1.48703460721481      4.66481976325614
  H           0.36680779438429     -0.23834952919357      4.93126587014223

47
crest_ensemble.xyz_part_011_opt
  C          -0.91925897710058      0.56745195483599      1.30239146253598
  C          -0.72250974087663      2.07587147376451      1.07028603223955
  N           0.38107219637107      2.45144919746126      1.98024872498099
  C           0.96056066721188      1.20282344748580      2.52101438094782
  C           0.52083276919137      0.04217830534217      1.57493067033109
  C          -1.95677483816802     -0.09994512786850      0.42494632498042
  C           1.62470984804730     -0.19565282939245      0.54608052494557
  C          -1.97331102761973     -0.01131777484946     -0.98727385932441
  C          -3.07992061829754     -0.47920331681768     -1.70636689740580
  C          -4.15487749493287     -1.08371363875748     -1.07264295311905
  C          -4.12565655667418     -1.20637689044544      0.31984191069459
  C          -3.04229027277576     -0.69617685654659      1.05059654435976
  C           2.77697854764334     -0.75720347804370      1.09133602077599
  C           3.95836214489953     -0.91220434203797      0.36169011739146
  C           4.02470524660852     -0.47503622292665     -0.96680421982758
  C           2.88262044342571      0.05931534024788     -1.53120550313667
  C           1.67396445166772      0.18158551285549     -0.81952724627385
  O          -5.10403142645355     -1.78102543275993      1.06072605950817
  C          -6.24948493725921     -2.30174607611880      0.37084266537268
  O           4.98687413764601     -1.48555658405806      1.03247684314836
  C           6.22587229521443     -1.66727774437142      0.33125696518850
  C          -0.82657010171268      0.46157863589135     -1.69224358280181
  C           0.53219998532165      0.54665581749110     -1.59296093245259
  C          -0.08257265949721      0.83320121403571     -2.83709187542190
  O          -0.01456801404094      1.12325027761221     -4.02486885841900
  H          -1.35494381933459      0.49737567432469      2.30845695789123
  H          -1.64558711815869      2.62510603238250      1.30141051014406
  H          -0.46126307902251      2.29338179506245      0.02488896400895
  H           0.55411622883019      1.00389343861781      3.52350950514075
  H           2.04698189273459      1.28881749225738      2.60946779517361
  H           0.43923036178877     -0.88343713773150      2.15674505893998
  H          -3.07729055546739     -0.38525387754567     -2.78892233439980
  H          -4.98919583950382     -1.44851578847890     -1.65963455135266
  H          -3.08229230168721     -0.76487665650289      2.13466131737273
  H           2.78411311044012     -1.07406086199763      2.13162870373483
  H           4.92975101337758     -0.56238437072779     -1.55567536360506
  H           2.89567366816515      0.37252207920744     -2.57161315106176
  H          -6.89599068507202     -2.71441021851500      1.14588170315389
  H          -6.77820880814455     -1.50563367691854     -0.16641434678657
  H          -5.95832513171259     -3.09421211153676     -0.32855947529506
  H           6.09012412050595     -2.31622815180185     -0.54183321699217
  H           6.64439925616802     -0.70349070350877      0.01833914544014
  H           6.89847449205751     -2.14542334000273      1.04396670538099
  C           1.36128629073859      3.32748045585004      1.33852121714542
  H           1.86163765214905      2.86773596140769      0.46530454672701
  H           0.86218916389162      4.24217476407365      0.99858849252307
  H           2.12923495321661      3.61813862825507      2.06348916819817

47
crest_ensemble.xyz_part_012_opt
  C          -0.72021111766013     -0.81335941841035      1.36823145130588
  C          -1.17725248417714     -0.52262198289568      2.80324220752144
  N          -0.72048461113197      0.85134889212220      3.06218822228692
  C           0.47816135704175      1.09334986275086      2.23115850656043
  C           0.71661467991614     -0.22348080287129      1.47094268630652
  C          -1.68940961771344     -0.26253596356091      0.32990870402062
  C           1.71252998591878     -0.16427726312445      0.32750912918035
  C          -1.78904346430413     -0.90662916454067     -0.92764335746762
  C          -2.82265352783679     -0.58117759425402     -1.81024234610696
  C          -3.73043925285822      0.42451819821022     -1.50856836707974
  C          -3.60012038108381      1.10019038968006     -0.29122975297809
  C          -2.60007080343065      0.73952277665626      0.62411098321879
  C           2.78901327976999      0.70160247291904      0.48085115048111
  C           3.89471769347632      0.67935474904275     -0.37930118458565
  C           3.96372928699102     -0.25795450221361     -1.41303220757730
  C           2.89445247599010     -1.12105987908018     -1.58312015710529
  C           1.75598586542299     -1.07645796691377     -0.76252351814246
  O          -4.41131661421023      2.11144550028078      0.11240697173406
  C          -5.46453678049753      2.51829869375808     -0.77086285368172
  O           4.85438113180460      1.59742667496479     -0.10980131775141
  C           6.02430224428428      1.60679946832289     -0.94063374923215
  C          -0.72977007380818     -1.77990003547979     -1.33191588454861
  C           0.62990956823331     -1.83974717921733     -1.21306167576644
  C          -0.01072794392261     -2.65185521756100     -2.18553239811010
  O           0.03502838813290     -3.43967419672832     -3.11966701578039
  H          -0.65875416750165     -1.89629631925580      1.21663461450595
  H          -0.69940772435924     -1.25085442257170      3.48616356909022
  H          -2.26392059545784     -0.60808772603191      2.92904776683101
  H           1.33911751845291      1.35866292467063      2.85859916071335
  H           0.30696226794714      1.92298997399020      1.52636654561967
  H           1.20688773315103     -0.90138641148511      2.19009796783555
  H          -2.89134823474705     -1.10438810211556     -2.76010406107624
  H          -4.51181047804420      0.67203446176371     -2.21699838696560
  H          -2.55656236949055      1.25842913274147      1.57720129460767
  H           2.81844400798074      1.41222172383648      1.29999343955826
  H           4.81445580632726     -0.31469982535236     -2.08125343368776
  H           2.90978294963655     -1.83587396207183     -2.40143747951498
  H          -6.16660484998692      1.69540091996721     -0.95126753718347
  H          -5.97877347119059      3.33323590372567     -0.26023489673192
  H          -5.06058737634247      2.87766530655889     -1.72502748586761
  H           6.65337619490106      2.40858714290580     -0.55289764958338
  H           6.55960089943798      0.65232529357556     -0.87405448858093
  H           5.76203612199843      1.81505810796864     -1.98458573242709
  C          -0.52990970525579      1.12856657936166      4.47926376723069
  H           0.25700122042761      0.49663710017229      4.93665866708828
  H          -0.25731135381799      2.17923943246836      4.62656544365070
  H          -1.46676414731377      0.94656011442114      5.01873178648541

47
crest_ensemble.xyz_part_013_opt
  C          -0.62942441741157     -0.02566135543402      1.46213898557867
  C          -1.08234028784713      1.08994290888704      2.45694017557384
  N          -0.45908502676357      2.35360025752679      2.00980401385655
  C           0.68107753461832      2.00437842566515      1.13447894351152
  C           0.83231363583180      0.47981947094476      1.28157007205515
  C          -1.69685100395669     -0.17764188392361      0.38122355978060
  C           1.89498188490047     -0.15491700017268      0.40981912392465
  C          -1.68065991902199      0.26509883334113     -0.95841332783768
  C          -2.86701257298913      0.21077997393374     -1.72639644539445
  C          -4.03352987989557     -0.31554697226497     -1.22752372696465
  C          -4.03817875010304     -0.81833306672671      0.08240022660116
  C          -2.88808965923974     -0.73704506000049      0.86522569773706
  C           2.94822999777032     -0.79820054690709      1.04379357672161
  C           4.05454509123450     -1.28145189966501      0.32912006877037
  C           4.13983365554062     -1.08476389155970     -1.05249103781984
  C           3.09766699458781     -0.43256209511327     -1.69354937883453
  C           1.96906353450137      0.01093427530195     -0.99357024290753
  O          -5.21050774649716     -1.35409115867356      0.50033191162256
  C          -5.28015668948433     -1.87381368296230      1.83546733430878
  O           4.99718595969029     -1.90653739331475      1.07543688476214
  C           6.16532923093810     -2.40059962385804      0.40408383288512
  C          -0.50115633713997      0.64762082656126     -1.66365696246377
  C           0.85874229671593      0.54183148028380     -1.71487368358086
  C           0.16718529754710      0.99046971330301     -2.86522261146023
  O           0.15231776089247      1.34711874986128     -4.03653857218516
  H          -0.59102334041187     -0.98487537757542      1.99231905493765
  H          -0.71831009824879      0.82612846755074      3.46074035867110
  H          -2.16932586448880      1.19548244640493      2.51000728199017
  H           1.60381253486545      2.51349332465403      1.44520470234418
  H           0.47925920891572      2.29313170764015      0.09328541559692
  H           1.22144023680123      0.33745142827058      2.29900224240758
  H          -2.83071305771395      0.57614800375336     -2.74898995355746
  H          -4.93785742818348     -0.36697190346264     -1.82559032485743
  H          -2.90588116924369     -1.09346669870562      1.88980352141877
  H           2.94491773722641     -0.92573267009730      2.12326043378722
  H           4.99256608694400     -1.42831422258396     -1.62566194843506
  H           3.13926390944647     -0.27964554101136     -2.76856046375279
  H          -5.09380907083780     -1.08486508277852      2.57389449633364
  H          -6.29682824589702     -2.25103575326555      1.95008359183977
  H          -4.56466813957480     -2.69275434967549      1.97579008150824
  H           6.77748764930143     -2.86003829107608      1.18069439633024
  H           5.89632941126136     -3.15184987326610     -0.34771203554639
  H           6.72080725073868     -1.58195000411534     -0.06843284073422
  C          -1.39554104872744      3.27642998144009      1.36691012724308
  H          -2.19072934098135      3.54673771152861      2.07007973551947
  H          -0.86690805896388      4.19663764915571      1.09333916719164
  H          -1.86295350944710      2.86651472058146      0.45194508362261

47
crest_ensemble.xyz_part_014_opt
  C          -0.73378642385499      0.67502332953275      1.49183644058494
  C          -1.05749719191847      2.18421855533847      1.48536453420153
  N           0.08762531311574      2.79656498635780      2.15654980020795
  C           1.23055408562494      2.14595342385296      1.51819487431770
  C           0.85599749575140      0.64787363989955      1.50990818938793
  C          -1.64810044403163     -0.05214816296397      0.52707864376043
  C           1.76694704604165     -0.10321800305109      0.56042657371368
  C          -1.69340511093282      0.20953260014985     -0.86563625833657
  C          -2.76105467461745     -0.27146847996465     -1.63207974707269
  C          -3.76047280285501     -1.05829223459195     -1.07750752042104
  C          -3.69391050213348     -1.35677757674145      0.28570173928673
  C          -2.65554854502402     -0.83502471907296      1.07187334631496
  C           2.74231680537154     -0.91407151344579      1.12265020960160
  C           3.78030352682712     -1.46373766983048      0.35532520631925
  C           3.88005074530887     -1.16653831514252     -1.00615513795035
  C           2.91317521806349     -0.35192984529947     -1.57796225859711
  C           1.84527180421619      0.15808762117903     -0.83092680010104
  O          -4.59574240477094     -2.11942570848506      0.95106140624243
  C          -5.69711251564047     -2.65720797820319      0.20572562306795
  O           4.64825741855347     -2.25134214304369      1.03652532780835
  C           5.74833002440747     -2.81861186859314      0.31134432725005
  C          -0.59095564417659      0.82357531591051     -1.54125941137479
  C           0.77391802653946      0.80377802709150     -1.52680144698099
  C           0.11060442056777      1.27560802594967     -2.68770870177564
  O           0.12842281294294      1.67331720538306     -3.84346512763344
  H          -1.01071648951532      0.29756761545948      2.48038512089242
  H          -1.99617869191484      2.40708031800644      2.00663387153017
  H          -1.15326487837902      2.54480247477876      0.44045448310120
  H           2.16043417225495      2.33523220375678      2.06760149440282
  H           1.36923475540495      2.50476594837463      0.47748827975813
  H           1.09881678764662      0.25576422730621      2.50171268518304
  H          -2.78305117478130     -0.04721204950506     -2.69510132309816
  H          -4.56253215647534     -1.42836621343475     -1.70474904795850
  H          -2.67260405139768     -1.04058531476982      2.13890069129852
  H           2.73385624390069     -1.12103828716782      2.18951065890923
  H           4.68271239517092     -1.55826551129264     -1.61931224461743
  H           2.96098905131120     -0.12780243249001     -2.64017550027374
  H          -6.28673246982411     -3.22811102027826      0.92367281994229
  H          -6.31064012327828     -1.85484500459823     -0.22085226526285
  H          -5.34388342107938     -3.32058070247668     -0.59262763576486
  H           5.39215230486246     -3.47235361796552     -0.49361037564209
  H           6.39079548131402     -2.03301846148006     -0.10365774519898
  H           6.30911550285526     -3.40507857621430      1.03977110690616
  C           0.11407608453906      4.24850236171160      2.01340476804477
  H           1.00115036360113      4.65455039213394      2.51167082271060
  H           0.13548558134011      4.56356524646169      0.95208076525752
  H          -0.77374737873229      4.68408311626788      2.48463348505789

47
crest_ensemble.xyz_part_015_opt
  C          -0.91002245196986      0.62459914560084      1.19017090883220
  C          -0.88294345806517      2.16350434553041      0.96757401376345
  N           0.51989212879072      2.54389021880556      1.15435183767537
  C           1.09107511003935      1.53784184819082      2.04174386370436
  C           0.58603786243193      0.21611453299317      1.41569511023080
  C          -1.85805125657894     -0.12552163420746      0.27813656692478
  C           1.58700929337323     -0.19994347863433      0.34928001777320
  C          -1.88865719711406      0.08097392824831     -1.11507055245248
  C          -2.92409902027863     -0.47170703162169     -1.88498999728394
  C          -3.89004896772804     -1.26975991213771     -1.30547750448623
  C          -3.84461667069775     -1.51114476742036      0.07319031112473
  C          -2.84699252105552     -0.92053388537914      0.85814731757479
  C           2.64712299803988     -0.98120500529860      0.82285796089082
  C           3.77189808561854     -1.24134801814684      0.03688632683257
  C           3.87171697329100     -0.69289490391408     -1.24829691831960
  C           2.82810897382583      0.06416933445855     -1.73232621372825
  C           1.66707840929915      0.29828689378149     -0.96779154677050
  O          -4.82544094885773     -2.31111748426763      0.56236714097059
  C          -4.82743027521044     -2.59418890539296      1.96773130095179
  O           4.82330830284154     -2.00045880631096      0.43616580813737
  C           4.77455777748659     -2.58660401784789      1.74360194755034
  C          -0.80635819016469      0.77106319199394     -1.75046988107791
  C           0.55074346915907      0.87699064505327     -1.64965826152899
  C          -0.08873582038945      1.34453076445417     -2.82707136724238
  O          -0.04362856413217      1.81052232912972     -3.95744086890469
  H          -1.32475982984057      0.47957686791164      2.19405237511375
  H          -1.54402971578958      2.64907399130716      1.71013770984721
  H          -1.23291322185463      2.46511443050513     -0.02710042860309
  H           0.71194854336441      1.62633231423684      3.08159837984008
  H           2.18438150544786      1.60889869422006      2.06524242524665
  H           0.59395776954141     -0.57799956329597      2.16916461952912
  H          -2.94213706295051     -0.28586681044691     -2.95532569811360
  H          -4.68466186679087     -1.71442561728294     -1.89657044801455
  H          -2.84163943065341     -1.05556153911259      1.93439944579353
  H           2.59446553836882     -1.36024824149242      1.83788458062010
  H           4.75737791218461     -0.88568056189719     -1.84562277339230
  H           2.87408148045465      0.46932860812426     -2.73948438473676
  H          -3.89914547186033     -3.09398777140698      2.26944673452930
  H          -4.96426524562662     -1.67756640060898      2.55400925454493
  H          -5.67366048240453     -3.26232717545402      2.13137266400031
  H           3.91221038813064     -3.25676857169716      1.84168914959667
  H           5.69743693710526     -3.15897234339390      1.84344152002515
  H           4.73528517474882     -1.81323078743626      2.52012842784926
  C           0.70378463350565      3.91469402779971      1.60598768449496
  H           0.27083925565342      4.60722579489916      0.87555243253964
  H           0.22621507267212      4.10534045634065      2.58705866916971
  H           1.77312720353899      4.13673569312014      1.69370144637774

47
crest_ensemble.xyz_part_016_opt
  C          -0.70247285292603      0.73347234413440      1.28420028802885
  C          -1.07561904610263      2.25292822380948      1.20734698583864
  N           0.07942860759089      3.00595876788382      1.69648997205280
  C           1.20067036937385      2.28242331075240      1.09744582208981
  C           0.87750120465332      0.75526274141482      1.21747460191156
  C          -1.65445004772614     -0.05747850645001      0.41390689108090
  C           1.77514013855417     -0.02481880197849      0.28194550585034
  C          -1.77069938705113      0.11693304494059     -0.98909306266042
  C          -2.87382928200986     -0.41007092941895     -1.67021740481751
  C          -3.84486640525283     -1.15762953705078     -1.01948314193088
  C          -3.71214462650734     -1.36747295654185      0.35536801951050
  C          -2.63626947124454     -0.80072106430525      1.05490475265190
  C           2.81760906446802     -0.75126851090049      0.86282582414763
  C           3.83957195589267     -1.30505993837768      0.08367383936660
  C           3.85687041949558     -1.10137009616438     -1.30148673007094
  C           2.83755118589482     -0.37915911644985     -1.88601200481183
  C           1.77849733295888      0.13899769165218     -1.12057479854133
  O          -4.58050440806285     -2.08355111630024      1.11136258032671
  C          -5.71705408775578     -2.66488820324797      0.45682720647577
  O           4.86695954689704     -2.03557212833143      0.58353596901427
  C           4.90312695639009     -2.27351581315910      1.99728070577364
  C          -0.70886891601069      0.69359145898839     -1.75563691015259
  C           0.65513167315291      0.70167515889064     -1.80570270342532
  C          -0.07252206411820      1.07902741947996     -2.96298753449876
  O          -0.11860009981061      1.39340354845537     -4.14346706513416
  H          -0.92150525254753      0.40132136602136      2.30333364682934
  H          -1.98032197489655      2.48174101061602      1.78008984653611
  H          -1.25547009214334      2.52493547684125      0.15835041592714
  H           2.15126616672174      2.53996796494885      1.57620555929662
  H           1.26744802760692      2.55153152698237      0.03448144384105
  H           1.18773965312542      0.44386688689839      2.21945510284388
  H          -2.94782008019959     -0.25311428569245     -2.74295063312377
  H          -4.67593650867101     -1.56457511229570     -1.58278420043800
  H          -2.60154129778004     -0.93939624479091      2.13237918052452
  H           2.83323528933494     -0.86040957973667      1.94163128987498
  H           4.66667137590597     -1.51782161115237     -1.89232354141755
  H           2.82700561193813     -0.22816361180928     -2.96199366011113
  H          -6.27242854385756     -3.18375924708662      1.23873375142850
  H          -6.34910767948989     -1.89004972928718      0.00706177049261
  H          -5.40324125306910     -3.38184641911538     -0.31110639020179
  H           4.00874653199941     -2.81496905976603      2.32770685745255
  H           5.78801523306844     -2.88740300475662      2.16839761506241
  H           4.99539028484772     -1.33219279838453      2.55215262485081
  C           0.14841916708793      3.03996163670166      3.16280123364305
  H           1.04861439051861      3.58344035066144      3.46767567101942
  H          -0.72172101490087      3.57968881534762      3.55050928976550
  H           0.17193944045666      2.04394205132921      3.64048901322759

47
crest_ensemble.xyz_part_017_opt
  C          -0.58649588876282      0.21609314322455      1.41101646329554
  C          -1.09098895748789      1.53902459757263      2.03497085060499
  N          -0.51930244180687      2.54340117960734      1.14616313605917
  C           0.88334777956628      2.16213959650143      0.96015261933746
  C           0.90974466115510      0.62361054715638      1.18563045783031
  C          -1.58691318633736     -0.20082406166866      0.34438482032566
  C           1.85804593725185     -0.12866733718260      0.27562317621961
  C          -1.66548141814004      0.29474137074595     -0.97366055682046
  C          -2.82597768368977      0.05986322620039     -1.73876913706825
  C          -3.87066735915130     -0.69541975241036     -1.25433233539821
  C          -3.77241462454572     -1.24108541848893      0.03215548112363
  C          -2.64816764675648     -0.98013116133915      0.81869200697036
  C           2.84612206325990     -0.92315248866247      0.85788376200538
  C           3.84392477834825     -1.51588034035644      0.07467920574969
  C           3.89049110522817     -1.27728372216070     -1.30446689559025
  C           2.92538850975405     -0.47968843723096     -1.88595788167585
  C           1.88978201914968      0.07514065902215     -1.11781408679963
  O          -4.82488801586656     -1.99839577108572      0.43214482464472
  C          -4.77716999028279     -2.58286782738332      1.74036814094736
  O           4.82391599909042     -2.31553496945012      0.56603742458627
  C           4.82520523829329     -2.59541280687435      1.97202035951420
  C          -0.54849547809708      0.87154014395445     -1.65623253964490
  C           0.80850377107056      0.76474798535600     -1.75568604641709
  C           0.09224667152286      1.33688833998276     -2.83379859799491
  O           0.04884885993216      1.80106490638147     -3.96498519952751
  H          -0.59537028887539     -0.57706781730403      2.16547474853621
  H          -0.71196822707254      1.62846834377251      3.07475980589060
  H          -2.18427930659584      1.61036409742539      2.05836108441025
  H           1.54475016695908      2.64834122967637      1.70202943784739
  H           1.23379111999276      2.46180092378477     -0.03491670150136
  H           1.32392734071937      0.48031916210421      2.18998936309564
  H          -2.87052403200086      0.46314657116034     -2.74673981918272
  H          -4.75589976536800     -0.88897529846780     -1.85198779004192
  H          -2.59695035185358     -1.35684159885544      1.83462304007516
  H           2.84016393987445     -1.05610291329805      1.93435391378136
  H           4.68514480055223     -1.72367229612631     -1.89414273370668
  H           2.94415041900941     -0.29577151567293     -2.95661981198641
  H          -3.91487694873365     -3.25285116775341      1.84002155831070
  H          -4.73843831774606     -1.80852892798088      2.51594946940680
  H          -5.70009522734751     -3.15511600956248      1.84034016870287
  H           5.67113348681291     -3.26341625121440      2.13768150928186
  H           4.96196854399878     -1.67753333641273      2.55632532476970
  H           3.89665065214678     -3.09423741629056      2.27449784539906
  C          -0.70230136028486      3.91500349183030      1.59551561060829
  H          -0.26879645222160      4.60607761384171      0.86402515783691
  H          -1.77140344070658      4.13830376471087      1.68287054898720
  H          -0.22452335585717      4.10715418952081      2.57619341610177

47
crest_ensemble.xyz_part_018_opt
  C          -0.96142252338021      0.56972291891571      1.39507904964821
  C          -1.33604957516203      2.06722737274460      1.42862149932983
  N          -0.22863830327469      2.69451380805160      2.14803913473843
  C           0.95018098260986      2.10300194447637      1.51723767029586
  C           0.62732234319013      0.59440973724308      1.45457336677746
  C          -1.82558573290216     -0.15671613293857      0.38383465357375
  C           1.58688231778207     -0.09696140742338      0.50714112055245
  C          -1.83884657178512      0.14064136955415     -0.99565865679602
  C          -2.87109547971904     -0.35600797869096     -1.81026259206745
  C          -3.84857184618970     -1.18487518697150     -1.30023092270566
  C          -3.81652601187741     -1.52190669059681      0.05815790196062
  C          -2.82372731420732     -0.99149291705832      0.89004240307709
  C           2.57201444872029     -0.89525360750708      1.07000148302279
  C           3.64704254429847     -1.38719983885577      0.31437152536582
  C           3.77380448919338     -1.04232843441709     -1.03343683200997
  C           2.79736843480081     -0.23920112080304     -1.60540107163863
  C           1.69438342518777      0.21278047383144     -0.87227174111148
  O          -4.80182371740526     -2.35134890957917      0.48212507934922
  C          -4.82154763789067     -2.72654324940956      1.86619493995004
  O           4.52075211125214     -2.17000505995449      0.99372503587106
  C           5.65819616749212     -2.67745743316012      0.28208771926002
  C          -0.74339852381551      0.81713120257777     -1.62146782070998
  C           0.62051779449585      0.84572002194284     -1.57588797077461
  C          -0.03439364608352      1.33068736095555     -2.73687106982145
  O          -0.00448134537095      1.76453313844976     -3.87904077532507
  H          -1.24974185845446      0.15257903974117      2.36429913504414
  H          -2.29411795639275      2.24195068237314      1.93267852315085
  H          -1.41758632395595      2.45866222057894      0.39384267997704
  H           1.86056465523745      2.30633449562548      2.09362003779814
  H           1.09915441262105      2.49855501744982      0.49145716907110
  H           0.85806847465442      0.18069386505996      2.44045058363617
  H          -2.87163521792715     -0.10186970191622     -2.86667342132502
  H          -4.63666888058224     -1.58451640759525     -1.93069748882296
  H          -2.83050451065159     -1.20363600765101      1.95339360704118
  H           2.54170082642732     -1.13729154989425      2.12904944529207
  H           4.60449221546145     -1.38913460869303     -1.63628383079364
  H           2.86639484834254      0.02118402179698     -2.65815177131635
  H          -3.89927948359479     -3.25019239837346      2.14448306841509
  H          -4.96049832281210     -1.84921519950277      2.50908563800870
  H          -5.67295955928948     -3.39909148291766      1.97528646419446
  H           6.28501311456132     -1.85844615834936     -0.09000426180429
  H           6.21841366012872     -3.26856728040650      1.00720449133929
  H           5.34574453805594     -3.31623958860112     -0.55252391347896
  C          -0.24719415987398      4.15048437013695      2.05074539076453
  H          -0.21091721112572      4.49922205733482      1.00046788059074
  H          -1.15972444622420      4.54215071042911      2.51325528352858
  H           0.61402677953493      4.56889563899724      2.58297416887681

47
crest_ensemble.xyz_part_019_opt
  C          -0.79814326878180     -0.55477433171002      1.27695263053530
  C          -0.57912465524164      0.56582536196841      2.31044759050174
  N           0.58947273948126      0.13587488582437      3.10756130597650
  C           1.05656027431135     -1.14880179313546      2.56313977317485
  C           0.64195947631663     -1.11280492812843      1.08714726868732
  C          -1.76626135963639     -0.25025773528632      0.14796687958375
  C           1.64141988084611     -0.34880205530356      0.22692500196948
  C          -1.76753509989783     -0.88766558848165     -1.11591812704356
  C          -2.88938072190021     -0.75490040541418     -1.96064786255185
  C          -3.96616372913236      0.03226020982390     -1.62119214370874
  C          -3.94399945992090      0.71141603875139     -0.39712958384920
  C          -2.86458265555725      0.55147003428597      0.47606493735836
  C           2.54152835822239      0.55674160704573      0.76506931838535
  C           3.57051661194094      1.10537801714508     -0.01475444728539
  C           3.74177013268689      0.71509191711711     -1.34657780479533
  C           2.84507321507720     -0.19243856716606     -1.89297223102014
  C           1.78284439863044     -0.69809498644772     -1.13853975077674
  O          -5.02258281295788      1.48887074067166     -0.13550741105030
  C          -5.05285403723175      2.21346434668980      1.10208345305362
  O           4.36570224345369      1.99770398998919      0.62907179548581
  C           5.44352762861769      2.58872861967310     -0.10878667438305
  C          -0.62480080109208     -1.53060938170301     -1.69371451095569
  C           0.73734909184669     -1.45185211917761     -1.75961250754279
  C           0.04299619655297     -2.10766269431242     -2.80583090753525
  O           0.02490267126684     -2.66580888640162     -3.89358353797702
  H          -1.30707545153036     -1.36861132628314      1.82130491578574
  H          -1.45797018212975      0.70150121303243      2.95434459210084
  H          -0.37990454825559      1.52489247596544      1.80542699375307
  H           0.56214118867084     -2.00832617496708      3.05471344591412
  H           2.13941633130833     -1.26399059509989      2.69806122313149
  H           0.58885641422732     -2.13498003412736      0.69757521295832
  H          -2.87431893286415     -1.26622777744115     -2.91929492158329
  H          -4.81862706416725      0.14597002573739     -2.28339533453376
  H          -2.89027568504044      1.03558781496371      1.44357442025175
  H           2.46689653330163      0.85107829094745      1.80790710935913
  H           4.54621522901942      1.10803847247296     -1.95664942018121
  H           2.94574505952544     -0.49255745864159     -2.93244068116588
  H          -5.05254873619975      1.52879276032452      1.95863362853160
  H          -4.20261075627559      2.90197257243250      1.17438519213105
  H          -5.98435591857943      2.78018937043214      1.08691859033913
  H           6.15665020872858      1.82545357447735     -0.44251817425660
  H           5.06699925881610      3.14855319277717     -0.97323795900198
  H           5.93544226542459      3.27149898686632      0.58486397640332
  C           0.34826925624943      0.08769779379322      4.54329463909983
  H           0.07521108783597      1.08089543003969      4.91605267507722
  H          -0.45660012487035     -0.62243136229822      4.81833324854573
  H           1.26456356640405     -0.22351534082149      5.05834244150333

47
crest_ensemble.xyz_part_020_opt
  C          -0.92009998739776      0.42761353675412      1.18989947261034
  C          -0.75687499918799      1.95708226966157      1.12067127421811
  N           0.36159592957281      2.25936545877085      2.04096426096153
  C           0.95526920487790      0.97166582983143      2.45808413260576
  C           0.53125362354493     -0.09636741427361      1.40072069077007
  C          -1.95279634576442     -0.15899839291420      0.24970684865960
  C           1.63572342002499     -0.21024545669542      0.35246581618871
  C          -1.97230882415090      0.07193463553975     -1.14003437760417
  C          -3.07903227900885     -0.33407173656204     -1.90659154427569
  C          -4.13628595214369     -1.00546943610936     -1.33081939963521
  C          -4.10956859623833     -1.26955389530914      0.04483820329206
  C          -3.03389395956357     -0.82967023026172      0.82490527406921
  C           2.80363197783214     -0.80440405038849      0.85139171543436
  C           3.98052231734932     -0.86001363160567      0.10681661363698
  C           4.02792439730854     -0.29427779271109     -1.17622236937234
  C           2.88496564054412      0.26800157694364     -1.69039451989232
  C           1.67215180274411      0.29692305219996     -0.96377140826399
  O          -5.18135991946552     -1.93885850561265      0.53468876224707
  C          -5.21459595868444     -2.22984565496346      1.93899473494037
  O           5.13192886629128     -1.42825784051059      0.53961626554910
  C           5.14769179176805     -2.01570915898828      1.84808298279171
  C          -0.83541995122842      0.63420522014647     -1.79335452337470
  C           0.52222857197758      0.72741864749746     -1.68976285763433
  C          -0.10192455013956      1.13765716691983     -2.89415583190340
  O          -0.04371647239412      1.55414389374054     -4.04396554152310
  H          -1.34658418770028      0.24084981388925      2.18501817889650
  H          -1.68563947438900      2.45556861186398      1.43076902068416
  H          -0.52707198908510      2.29389128661448      0.10027709083095
  H           0.54953687686236      0.67042555316733      3.43507865836106
  H           2.04020373431279      1.06336825646974      2.55765986047681
  H           0.46761457657669     -1.07737403486525      1.88670479726432
  H          -3.07976972091214     -0.13002111020019     -2.97379388828069
  H          -4.98731788186634     -1.33356793468791     -1.91944252194235
  H          -3.03600084623752     -0.98889879344127      1.89760320525745
  H           2.78202994519780     -1.20947417905477      1.85768283141456
  H           4.95294519665567     -0.32620504705301     -1.74319289349500
  H           2.88888539841410      0.68317963553844     -2.69443331092441
  H          -6.14417688706067     -2.77588942088031      2.10252772639900
  H          -4.36278153514370     -2.85556112950797      2.23064826490679
  H          -5.22037784754743     -1.30696977023705      2.53111465143968
  H           6.15566016586519     -2.41040518664143      1.97955827423776
  H           4.94282295935821     -1.26307774384029      2.61883143729389
  H           4.41942283258297     -2.83215507292570      1.92084917401127
  C           1.32889283628457      3.19031286361091      1.45694583987567
  H           2.11005133501352      3.41985818720482      2.18965896221782
  H           1.81179195987344      2.80650543588132      0.53914288287596
  H           0.82216081387669      4.12905721329500      1.20597570780306

47
crest_ensemble.xyz_part_021_opt
  C          -0.79067515138176      0.68708600081133      1.20277489596879
  C          -1.13960234379707      2.21358681546906      1.17503708543011
  N           0.00055561737519      2.92612547947831      1.75161096766875
  C           1.14039849881309      2.21301959072208      1.17509426223078
  C           0.79070878073434      0.68668540356048      1.20286299969598
  C          -1.71579653982961     -0.05680854520438      0.26380131995924
  C           1.71555848112026     -0.05765335694783      0.26396991294987
  C          -1.77400487318470      0.17554598834768     -1.12777847669484
  C          -2.85621403831554     -0.31628382092084     -1.87776038266470
  C          -3.84580523791008     -1.07784860830480     -1.29190707499940
  C          -3.77421530504634     -1.34879018677022      0.07980731301794
  C          -2.72882393683849     -0.82208605015028      0.84683310337960
  C           2.72814874353307     -0.82343992948432      0.84709244234044
  C           3.77336605611526     -1.35063654439800      0.08016535074813
  C           3.84523540369158     -1.07969806803023     -1.29153409837985
  C           2.85607544592844     -0.31763969017115     -1.87747635105352
  C           1.77402564510869      0.17469637726130     -1.12759926882652
  O          -4.77466722709461     -2.11501163144546      0.58074873107416
  C          -4.75515883855848     -2.42282646394951      1.98115643259479
  O           4.77338605402778     -2.11736573175321      0.58119354669025
  C           4.75358620489013     -2.42519378895221      1.98159378125693
  C          -0.68212457054002      0.78313550341138     -1.82563487367062
  C           0.68250325589143      0.78281007256195     -1.82555643751975
  C           0.00036382472036      1.22547418595829     -2.98764800765280
  O           0.00052004286092      1.60103349630719     -4.15083008918768
  H          -1.05501056481848      0.31867372620410      2.19859733730468
  H          -2.06758743486531      2.43208034742468      1.71366381257286
  H          -1.26554742223921      2.53259539874751      0.13146352383786
  H           2.06844745262990      2.43105527300776      1.71379304494892
  H           1.26652241930200      2.53196649673421      0.13152919339251
  H           1.05480002313238      0.31819890293255      2.19871944305700
  H          -2.88783087869023     -0.11273754448634     -2.94463211874295
  H          -4.67327423029122     -1.47421047437097     -1.87196053413093
  H          -2.70292126358172     -0.98362677372277      1.91885237891835
  H           2.70205187789363     -0.98499267061229      1.91910555611832
  H           4.67257786862750     -1.47644419647429     -1.87150517881506
  H           2.88790410970142     -0.11408760913329     -2.94434068354721
  H          -3.84310550878082     -2.96836951500266      2.25093394688277
  H          -4.83708475378223     -1.51129723229345      2.58528918640827
  H          -5.62617744423768     -3.05578048881241      2.15402231597289
  H           5.62429377089971     -3.05855306530095      2.15454299170604
  H           4.83586744853792     -1.51371266872159      2.58575015373522
  H           3.84125149221337     -2.97031993635926      2.25126335902279
  C           0.00049603807375      2.89519951921764      3.21933026307203
  H           0.88685645447562      3.42058677776692      3.58956824647701
  H          -0.88525266865024      3.42163317847140      3.58955712705402
  H          -0.00011157086391      1.87927849317690      3.65391703429856

47
crest_ensemble.xyz_part_022_opt
  C          -0.69639100773058     -0.73298168110088      1.49104459081572
  C          -1.18337618715001     -0.35331545928433      2.90836686496097
  N          -0.37190812263275      0.81100548703718      3.33451232013395
  C           0.50696714985220      1.19168084663108      2.22877463938593
  C           0.74969122024654     -0.14976924846299      1.53419569517171
  C          -1.63541224184280     -0.24673373792345      0.39535418151432
  C           1.70325357892282     -0.16532341743787      0.35317499479446
  C          -1.76153872547973     -1.01725124561919     -0.78708327691112
  C          -2.76990732189237     -0.73779140913255     -1.71264979256144
  C          -3.62021012090467      0.34576374136412     -1.53880122625393
  C          -3.45657141137440      1.14912129442862     -0.40656184401569
  C          -2.48750933240985      0.83305739251029      0.55785047386680
  C           2.75416451257896      0.74347516126246      0.36808600984967
  C           3.83481377863060      0.65375618738354     -0.51979393730280
  C           3.90929906718562     -0.39881587346132     -1.43508455932280
  C           2.86411370256488     -1.30626441525010     -1.46982076736603
  C           1.74648447310184     -1.19632704824062     -0.62758987007941
  O          -4.20598703585273      2.24627215610638     -0.12934540428300
  C          -5.23522679337304      2.60640146390254     -1.06057847787704
  O           4.76826165272024      1.62771628874211     -0.39184954135629
  C           5.91290318518471      1.57516455449636     -1.25547555241139
  C          -0.73274707949435     -1.96710692569024     -1.08798330882413
  C           0.62692797868011     -2.02343083915891     -0.96981713447212
  C          -0.02548758646018     -2.93608887740212     -1.84140416095199
  O           0.00851976072191     -3.82172181061030     -2.68280671621172
  H          -0.64348818610934     -1.82274012858237      1.40682968296534
  H          -1.01532541919830     -1.19657930564588      3.59329069920524
  H          -2.25919157322989     -0.13649231148335      2.91998179634875
  H           1.41817719599298      1.65312734562230      2.62534687872586
  H           0.04201229049608      1.90886154222981      1.52117501586812
  H           1.26053982763474     -0.78033919203681      2.28233941989687
  H          -2.86211574441974     -1.35994258193506     -2.59867710727329
  H          -4.38324499194407      0.55365817501496     -2.27919929548002
  H          -2.45311423233015      1.45217110932666      1.44746313068596
  H           2.78656156997419      1.54508501328888      1.09741139372129
  H           4.74430810880922     -0.51086492446219     -2.11605712840187
  H           2.87986440551251     -2.11141101238853     -2.19937277690288
  H          -4.81180556715798      2.82975007836255     -2.04708993028375
  H          -5.98187658529619      1.80818366207580     -1.14830855219856
  H          -5.70262701735285      3.50224194785155     -0.65043569264911
  H           5.61336394084326      1.64363556816317     -2.30789983932746
  H           6.52135058516679      2.44007043709081     -0.98956004149142
  H           6.48644836474344      0.65551007586440     -1.09023109764488
  C          -1.10661313700479      1.91010158282778      3.93724897766244
  H          -1.68794099874671      1.54592759488337      4.79143651091226
  H          -0.40170372305577      2.66280992826889      4.30954803087106
  H          -1.80221905702038      2.41903442777346      3.24124176769741

47
crest_ensemble.xyz_part_023_opt
  C          -0.82507347392612     -0.60625743561871      1.32382406872838
  C          -0.60396791003219      0.49089333480139      2.36849878131872
  N           0.25531594868733     -0.17947368149761      3.34308697281989
  C           1.07179468381947     -1.19118555682593      2.63218549978867
  C           0.62529265979158     -1.15315461415844      1.15274397396094
  C          -1.75861607383785     -0.29457271315684      0.16710378128365
  C           1.59073947458974     -0.37542444497568      0.26756390535171
  C          -1.76163627203625     -0.98651257914060     -1.06937591943709
  C          -2.86543847024884     -0.85730016017284     -1.93757810975502
  C          -3.91954618602886     -0.01911272275023     -1.65358460562911
  C          -3.89099673219607      0.71643390885376     -0.46307307893015
  C          -2.83392379080337      0.55764418552520      0.43754413914699
  C           2.43610530902242      0.60582260664877      0.75824290361936
  C           3.43117051558685      1.18179923002459     -0.04600717872939
  C           3.62976699197864      0.73825552163841     -1.35659974103659
  C           2.78709574088225     -0.24374828194272     -1.85949937294067
  C           1.75271414321783     -0.77201081692511     -1.08305479690407
  O          -4.94364204182575      1.54473161300494     -0.25808248152325
  C          -4.97037768387841      2.32530403957141      0.94497832364228
  O           4.16782770418555      2.14896977080568      0.55718147411269
  C           5.21567844775865      2.76522748861690     -0.20357253600447
  C          -0.62601407119201     -1.67366340259617     -1.60963734220757
  C           0.73558086913309     -1.58827954225169     -1.67380363375926
  C           0.05064037327284     -2.29334871140417     -2.69410534626778
  O           0.04097192062475     -2.89425450760617     -3.75822693175339
  H          -1.34737134539337     -1.41879085767312      1.85843628585765
  H          -1.52556323257186      0.82348024332719      2.85961062974828
  H          -0.13234962695739      1.37722928135905      1.89557887326694
  H           0.87538857879930     -2.18961737963713      3.04834031876680
  H           2.14812641542178     -1.00402922458153      2.73478063760928
  H           0.58321453672928     -2.17449686737576      0.76178915783782
  H          -2.85229253673907     -1.41210647231479     -2.87178692301911
  H          -4.75738059365904      0.09203350869735     -2.33459197222680
  H          -2.86196427115116      1.08485495727749      1.38145553296551
  H           2.37542401492525      0.94150548137997      1.78730256443375
  H           4.41347039435564      1.14634897051741     -1.98339159610029
  H           2.90626733524291     -0.58456569353095     -2.88433639058611
  H          -4.09572643891065      2.98371962616909      1.00559735098651
  H          -5.87857917128678      2.92576190967457      0.88403279189006
  H          -5.01445103703976      1.68066842015777      1.83103906578375
  H           4.81354851390462      3.26342444740324     -1.09377850997307
  H           5.66463218820665      3.50504600106014      0.45995478145021
  H           5.97183766224793      2.02828325707928     -0.49936673122727
  C           0.97278140891370      0.70854976054405      4.24140708666171
  H           1.67518093033743      1.39487311978023      3.72861784520356
  H           0.25626356164425      1.32508156535018      4.79707609948767
  H           1.54299857863508      0.12151994876813      4.96956968358768

47
crest_ensemble.xyz_part_024_opt
  C          -0.84844796058008     -1.14708018372888      1.03251729487646
  C          -1.42217198260160     -1.23481985520151      2.46532401950520
  N          -0.63466316996360     -0.28942196316813      3.29019418102958
  C           0.33185730265635      0.38897423009460      2.42757766105806
  C           0.59998024344714     -0.66639053706758      1.35197971183927
  C          -1.70213138237145     -0.29034186038306      0.10691992712891
  C           1.63490760130888     -0.33681925491955      0.29149343685826
  C          -1.76246336999142     -0.61735136535584     -1.26395563404551
  C          -2.70598029402354     -0.00397527258143     -2.10216821796437
  C          -3.53553130181799      0.98720881203879     -1.61810034998872
  C          -3.43421997286774      1.36794761037293     -0.27387061629270
  C          -2.54286618178321      0.71327719951049      0.58375708107032
  C           2.70467661907836      0.46411860425825      0.67178161494633
  C           3.84272227276935      0.62425470910806     -0.13023179199463
  C           3.95575944827718     -0.06623606900162     -1.33919812677858
  C           2.89421431616250     -0.86142389917273     -1.73624370875567
  C           1.72282625075455     -0.98586762611775     -0.97258225322645
  O          -4.26202320185244      2.37010711869383      0.11695304273419
  C          -4.19816562269946      2.80368795088525      1.48191063595123
  O           4.78806548979698      1.45590583027919      0.37051048974583
  C           5.98883424237327      1.64127274488272     -0.39299769607541
  C          -0.73505511925421     -1.45548449940036     -1.80540998346895
  C           0.61198319003915     -1.60410794365054     -1.63481360671894
  C           0.00173953948589     -2.15201297958187     -2.79505547514963
  O           0.07554577459879     -2.71353586917278     -3.87789523412040
  H          -0.80896230428391     -2.15045466592809      0.59757426992056
  H          -1.29831580379884     -2.25816836639348      2.84759016176261
  H          -2.49649843757612     -1.01074395739644      2.48680870505127
  H           1.22020977122256      0.65788716081137      3.00981767367611
  H          -0.06206295818224      1.31624054608820      1.96186820615028
  H           1.04631862627087     -1.52353358207830      1.88524444466106
  H          -2.75270486808970     -0.29319061225391     -3.14839971716056
  H          -4.25689653481958      1.48462474630087     -2.25887276064115
  H          -2.52424659996814      0.97068296939976      1.63422227954696
  H           2.70531385596622      0.97487482666153      1.62830864350155
  H           4.83330708464992      0.01618731478126     -1.96892779366520
  H           2.94198876047510     -1.37931507691418     -2.69034654428917
  H          -3.19435239544750      3.16832889732481      1.73231320362105
  H          -4.91641406530074      3.62016785356932      1.56463028873820
  H          -4.48077635783236      1.99461811239771      2.16661744485601
  H           6.52818015034725      0.69406745187509     -0.51094177733899
  H           5.76493378461813      2.06803868816300     -1.37769891548819
  H           6.59676419728041      2.34091508676610      0.18135337082058
  C          -1.39210312082432      0.58049600199771      4.17146690968754
  H          -2.03404339900613     -0.01812507386913      4.82701236679043
  H          -0.70314776967602      1.14945546256530      4.80680823815996
  H          -2.03457403016652      1.31220000531099      3.64085348497539

47
crest_ensemble.xyz_part_025_opt
  C          -0.67943045004213     -0.97755856016551      1.04342494001033
  C          -0.42340038071715     -0.22455971774275      2.35209993578953
  N           0.51438645706172     -1.11319221988326      3.03684966337816
  C           1.31346838749543     -1.83241979160989      2.01770490336546
  C           0.77218342649188     -1.38040065342481      0.64225823570187
  C          -1.69227301175465     -0.38800533177754      0.07775474270622
  C           1.65442345397048     -0.32811637428566     -0.01823547064441
  C          -1.74730085739285     -0.68470039993136     -1.30695222566571
  C          -2.90628630668468     -0.36226924673331     -2.04302102207205
  C          -3.96931166459912      0.29985592348240     -1.47230268870360
  C          -3.89391531682962      0.65150861266469     -0.11959472896168
  C          -2.77887093524776      0.28854890915851      0.64091046962783
  C           2.49078115604260      0.51142119257508      0.71499913209010
  C           3.40803716340160      1.34897915578441      0.07037923668639
  C           3.54009777438945      1.31852070771214     -1.32372619144891
  C           2.71580628962351      0.49261960457661     -2.06058035603581
  C           1.74710133589886     -0.29947639099253     -1.42543663599451
  O          -4.96066223395389      1.32630464333184      0.37296515784331
  C          -4.94075393948683      1.71626661556733      1.75311709125501
  O           4.23298066506251      2.20867053085694      0.72062991613044
  C           4.14368814547675      2.27657338163982      2.14980466139362
  C          -0.62506322354438     -1.12691581282345     -2.08101038666292
  C           0.72636731819169     -0.95888736451631     -2.18278844513850
  C           0.00558053669359     -1.37254413061142     -3.33043084514629
  O          -0.04865924265487     -1.64072279387802     -4.52134603631495
  H          -1.14090223681821     -1.93450752465836      1.34343452793881
  H          -1.31985959142992     -0.09223169584540      2.96854722539248
  H          -0.00679566594599      0.78162191406428      2.13825551491147
  H           1.17408474149099     -2.91715968739197      2.12971038325983
  H           2.38846469109313     -1.63348340267892      2.11490716542808
  H           0.73500335945814     -2.24052238452240     -0.03311296316445
  H          -2.93133845727327     -0.61618215730266     -3.09918694821551
  H          -4.85057060060017      0.56346334567749     -2.04847065638981
  H          -2.76905002155493      0.51040226403484      1.69934777619629
  H           2.44900576099412      0.49688536659508      1.79571915446870
  H           4.28117100081064      1.95149229172688     -1.80177224511063
  H           2.78681419376895      0.47551385333431     -3.14458210406049
  H          -4.90772987661409      0.83858265342498      2.40974397000563
  H          -4.08785590997901      2.37233989341703      1.96365611235060
  H          -5.87146591865431      2.26039165260766      1.91671425188210
  H           3.13763803956104      2.57654676152070      2.46767501579364
  H           4.40569218151898      1.31448982826717      2.60699379753811
  H           4.86610823149217      3.03485485332915      2.45379194484604
  C           1.25626123604662     -0.50736315837094      4.12736715427501
  H           1.87300285783518     -1.26368380602291      4.62528283910996
  H           1.92178308390000      0.32268618699064      3.81504871377238
  H           0.55629036050784     -0.10560472507057      4.86943100948280

