45
Energy/monomer =  -0.322513  +-  0.00251833  eV
O  1.66322697940000 -0.92324973570000 -0.35186220760000
O -0.45776008300000  0.78681333270000  0.11944605510000
O  3.53951208510000  0.77639392900000 -1.32046458300000
O -0.57027659820000  4.66525078800000 -0.91234381910000
O  2.82467008990000  3.80518505190000  2.50783433670000
O  1.05912146210000  2.41662632690000 -1.33542663460000
O  1.24000562160000  6.41845980910000  0.03330350370000
O  2.98116472960000  0.48514566900000  2.18258806980000
O  0.60944818110000  1.93689407360000  2.41997238300000
O  2.96096757800000  4.17215492900000 -0.24367137980000
O -2.15967623650000  3.04991858070000  0.22393427290000
O  0.56317737920000  5.47605870230000  2.72575233010000
O  5.08862684780000  2.23134867520000  2.85097501560000
O  5.20638519400000  2.53755197100000 -0.01077444690000
O -1.42229563190000  3.63362906000000  3.02443573260000
H  1.80482636210000 -1.73505813520000 -0.85955495610000
H  2.42260685680000 -0.35826219020000 -0.70808625430000
H -0.04077241060000 -0.15230287190000 -0.04336272000000
H -0.01324352180000  0.97891865170000  0.98093869370000
H  4.24637635360000  1.27773168780000 -0.86698434730000
H  3.83542274430000  0.83590401120000 -2.20574829530000
H -1.33710291340000  4.11792795610000 -0.55783131460000
H -0.15858601910000  4.05926656190000 -1.54358033900000
H  3.70433454580000  3.38958384680000  2.75945683690000
H  2.87922920810000  3.94545953680000  1.55536287250000
H  0.48484072810000  1.78382693560000 -0.82579187150000
H  1.83919056040000  1.86647899320000 -1.67688690470000
H  1.36128659680000  7.31484129000000 -0.25489925580000
H  0.50437363750000  5.95037660200000 -0.40769116600000
H  2.15403984580000  0.94247588680000  2.28060531110000
H  2.89100343060000 -0.27132777360000  1.62148443870000
H  1.30408374670000  2.61876020420000  2.42595846590000
H -0.16326743570000  2.47088793170000  2.68855444960000
H  2.63809133980000  5.08587813850000 -0.37526971040000
H  2.24243667000000  3.64913041550000 -0.71816505800000
H -2.24224805050000  3.03902035210000  1.19737645390000
H -1.71070796150000  2.17173355770000  0.06858376030000
H  0.72546707340000  5.83903609170000  1.80321976720000
H  1.40607643610000  5.02224191250000  3.03626210190000
H  4.51732349100000  1.44236454230000  2.67606958010000
H  5.39808788380000  2.08574002920000  3.73668692650000
H  5.55434592450000  2.62557054440000  0.92644159700000
H  4.66419610970000  3.33488971190000 -0.23372154690000
H -1.45378861950000  3.50547911500000  3.98412176320000
H -0.77806850660000  4.38400241680000  2.89675024910000
45
Energy/monomer =  -0.309006  +-  0.00244121  eV
O  0.67707560170000 -1.00020471860000  1.35797280520000
O -0.80104995250000  1.32942556600000  1.80519019770000
O  2.35404708410000  0.16240167320000 -0.52555858410000
O -0.20631903910000  4.86900771500000  1.28102930100000
O  2.80231896460000  2.75008235670000  4.25474141860000
O  0.77667344680000  2.51265134030000 -0.29780836810000
O  2.36188385450000  5.51760646830000  2.14660657930000
O  1.40459990120000 -1.06801277510000  4.02850968040000
O  0.25722222600000  1.55509933550000  4.53385331390000
O  3.21701687250000  2.98568824530000  1.44261678950000
O -2.58311557570000  3.80131638500000  1.85170473190000
O  0.39075491030000  4.59149490490000  4.25072327180000
O  3.95218454810000 -0.01285173000000  4.51108019720000
O  4.23493739050000  0.47650104970000  1.50886725830000
O -2.14225244300000  3.41410232860000  4.61344358820000
H  0.30327729340000 -1.83995336160000  1.00103562740000
H  0.98444798020000 -0.47067260160000  0.61873773450000
H -0.80762001970000  0.32719874920000  1.67060718510000
H -0.18545894800000  1.49693523350000  2.58733759390000
H  2.92544769790000  0.21620537000000  0.31026012950000
H  2.76527420790000 -0.53407680740000 -1.01518270080000
H -1.10375133580000  4.68257428300000  1.52524893610000
H -0.01405540290000  4.31641682040000  0.50378514360000
H  3.15832064710000  1.87598315080000  4.39155380120000
H  2.88806926610000  2.93379275240000  3.31338465120000
H  0.09396298170000  2.06443206550000  0.26367667340000
H  1.36324903990000  1.88764082550000 -0.74964460440000
H  2.47032754010000  6.42417298500000  2.39002022230000
H  1.44367562290000  5.43460950020000  1.79484377690000
H  0.96929890730000 -0.17639966400000  4.17046110320000
H  1.32410568330000 -1.21509545330000  3.04375265010000
H  0.95839016900000  2.21193023610000  4.59976698330000
H -0.58352809650000  2.05343494170000  4.67421269990000
H  3.22094329810000  3.92139462100000  1.80400062220000
H  2.39209863280000  2.93883190420000  0.87859445760000
H -2.70072877290000  3.94378602840000  2.80478796740000
H -2.21121382110000  2.88372600470000  1.78682369960000
H  0.30228828080000  4.63657885050000  3.27295242730000
H  1.29732470020000  4.26018804650000  4.35600958890000
H  3.14018179540000 -0.59284634800000  4.28238496980000
H  4.36360039410000 -0.32740333550000  5.32841575680000
H  4.29955662940000  0.05725100070000  2.39937509850000
H  4.02422493680000  1.42435997280000  1.68588284680000
H -2.52606494350000  3.52984097810000  5.48062792200000
H -1.23040793200000  3.88542551260000  4.64478528040000
45
Energy/monomer =  -0.323596  +-  0.00183867  eV
O  1.05471990370000 -0.95625308260000  0.85108846310000
O -0.69671662250000  1.32036097920000  1.12449870110000
O  3.05186859480000  0.47172138680000 -0.40813643610000
O  0.14043478340000  5.34953027360000  0.91544537660000
O  1.74910803130000  2.65112459330000  4.21603684600000
O  1.35609661670000  3.07784893420000  0.23270818550000
O  0.95739111570000  6.16391638770000  3.22355602060000
O  1.21643843570000 -0.68598154000000  3.64529274090000
O -0.69144946190000  1.43916058100000  3.80367135870000
O  2.84776886940000  4.31407063260000  2.31973840800000
O -2.03671602950000  3.80309621470000  1.79956975450000
O -0.04256849600000  4.35885625470000  5.24957194980000
O  3.59516766760000  0.49975597760000  4.30649138150000
O  3.91438884850000  1.62624264560000  1.87898562560000
O -2.50147201200000  3.28256913610000  4.89051051370000
H  0.99778947200000 -1.91400308100000  0.59133809870000
H  1.76008712700000 -0.59497964290000  0.32085007200000
H -0.12515924290000  0.58450088560000  0.82299788430000
H -0.63829363140000  1.22898406370000  2.11486751350000
H  3.44670147490000  0.89546379410000  0.40005730870000
H  3.78842752540000  0.31865154830000 -1.00429886630000
H -0.68301347800000  4.90953830750000  1.20434322360000
H  0.70584185520000  4.72875640100000  0.38690353250000
H  2.31101950850000  1.83078811890000  4.40837471800000
H  2.30680312770000  3.23262304300000  3.63740156600000
H  0.74106965670000  2.43219184900000  0.65632638460000
H  1.90215635940000  2.60036828220000 -0.36523956840000
H  1.08820219400000  7.11149884730000  3.31883933300000
H  0.56155203830000  6.00794851200000  2.29338568550000
H  0.51393512330000 -0.04515551370000  3.86081145180000
H  1.10556252070000 -0.82156312130000  2.63689348650000
H  0.05875929990000  2.04328959120000  4.09727876200000
H -1.47459186680000  1.85039518410000  4.14444127470000
H  2.49726815300000  5.15238685720000  2.69525455350000
H  2.19998331960000  3.98418725710000  1.65198737440000
H -2.38811395210000  3.82541934320000  2.72931530300000
H -1.86729311230000  2.79895623280000  1.63495052010000
H  0.15209350820000  5.02532285850000  4.49407777700000
H  0.72910526550000  3.73111137710000  5.13035103980000
H  2.84075703340000 -0.14455627080000  4.11412212770000
H  4.00525438760000  0.09986353980000  5.11034608950000
H  4.02775410700000  1.33974965690000  2.77833177550000
H  3.65712337670000  2.54779994980000  1.78544603210000
H -3.06333631330000  3.06791877490000  5.65905713800000
H -1.61694423580000  3.67169971950000  5.16397039520000
45
Energy/monomer =  -0.321202  +-  0.00211367  eV
O  1.34282768830000 -1.02379954310000  0.11728567690000
O -0.61468904170000  0.93317816820000  0.83656764440000
O  3.50899636370000  0.88078279840000  0.62078654540000
O -0.15325364700000  4.85340011100000  0.86029579190000
O  0.09479239210000  2.02139616490000  4.81730379390000
O  1.45959084080000  2.71050582840000  1.01907865050000
O -0.71246697610000  5.62371083510000  3.43344065400000
O -0.04061216010000 -1.30380832570000  2.82253660380000
O -1.92967820100000  0.64829543920000  3.36961900790000
O  1.92066971240000  3.79661330940000  3.63280227730000
O -2.25088754810000  3.10791898310000  0.45794333460000
O -2.10147277080000  3.70233484490000  4.62663160660000
O  1.75742924870000 -0.29564964420000  4.63986478650000
O  3.61737435020000  1.61266488150000  3.57082991960000
O -3.88368530640000  2.71183534470000  2.71773278700000
H  1.55314498320000 -1.65812146420000 -0.55480176840000
H  2.17572255710000 -0.54933009530000  0.42583074470000
H -0.08030785420000  0.17970761070000  0.57200304860000
H -0.99366082590000  0.71847418170000  1.70780670780000
H  3.47884267880000  1.05156760300000  1.59887394160000
H  4.37273858900000  1.17020263440000  0.33575643930000
H -0.87186269420000  4.24858861260000  0.69118848570000
H  0.65424784170000  4.34217824210000  0.64289066220000
H  0.49308424370000  1.13259177190000  4.85616209680000
H  0.72212828310000  2.63365954720000  4.37312619300000
H  0.73918662270000  2.03175275240000  1.04775364190000
H  2.28063409950000  2.27289739070000  0.71408064490000
H -1.45216223020000  6.10927438410000  3.07072949240000
H -0.26163747080000  5.29783693200000  2.61564014300000
H -0.96350201380000 -1.00508146840000  2.87904877700000
H  0.16163180700000 -1.45993256000000  1.89084313700000
H -1.32763173840000  1.31927070770000  3.84113803730000
H -2.71188382400000  1.26197645790000  3.25278521750000
H  1.79186935550000  4.76341993990000  3.65589848690000
H  1.83015144010000  3.54264799620000  2.66590558230000
H -3.05715600060000  2.88580123320000  0.97976067020000
H -1.67747499780000  2.31900037400000  0.53467623890000
H -1.61251058540000  4.53103334450000  4.33172048450000
H -1.41914225170000  3.17234323740000  5.07691499480000
H  1.16815249960000 -0.62015333770000  3.91375447640000
H  1.81459230790000 -1.07625555850000  5.19174845090000
H  3.06157757080000  0.88602334490000  3.95198921200000
H  3.11311144710000  2.42566551090000  3.75669548860000
H -4.73794068680000  2.97660402530000  3.04240854690000
H -3.21208163430000  3.23827536280000  3.27359775210000
45
Energy/monomer =  -0.295304  +-  0.00288559  eV
O  1.19191345340000 -1.65946481570000  0.86248793980000
O -1.35676494980000 -0.19074846220000  0.22886558000000
O  2.92679066120000  0.18787999260000  2.11543687950000
O -0.95675792990000  3.91112310360000  1.26839353020000
O -2.05884981120000  0.18861826760000  4.64752309510000
O  0.36736938650000  1.37751814240000  1.46345605520000
O -2.14017939730000  4.47777870740000  3.77737461320000
O -0.81005462240000 -2.88499480050000  2.96678587690000
O -3.05806798260000 -1.16499256790000  2.35401793740000
O -0.27839476420000  2.27157992930000  3.95313806610000
O -2.93062330700000  2.11052620760000  0.38388519780000
O -3.65772236370000  2.06679406510000  3.28112032690000
O -0.09033984160000 -1.75514095080000  5.33568006920000
O  1.64226543440000  0.43646957380000  4.54870140860000
O -5.39219554000000  0.37600342200000  1.56878268930000
H  1.79865110300000 -2.17020698930000  0.32801968530000
H  1.73017082330000 -1.00829069370000  1.38775936100000
H -0.61100721870000 -0.84244773520000  0.21814497770000
H -1.85647764740000 -0.44159248280000  1.06909838610000
H  2.69562496610000  0.23726276800000  3.14818251800000
H  3.82763558460000  0.46153737000000  2.00475531280000
H -1.75999585830000  3.70853658860000  0.75410584150000
H -0.43936958420000  3.12139081390000  1.32610016700000
H -1.62509346530000 -0.43647170900000  5.25173425500000
H -1.36001025470000  0.83639790460000  4.36626940420000
H -0.14439732480000  0.87016116180000  0.80569347050000
H  1.26174345080000  0.92464671180000  1.57215774750000
H -2.70884626980000  5.29641204980000  3.75607742020000
H -1.80756041580000  4.45396422730000  2.86787096500000
H -1.70636288320000 -2.72656681270000  2.61461701870000
H -0.23897062550000 -2.72030771490000  2.18977207460000
H -2.69227650540000 -0.88934010640000  3.18683584460000
H -3.91938801370000 -0.64187696330000  2.11212096220000
H -0.80931630240000  3.08333290490000  3.95916185140000
H -0.15407571150000  1.98132495780000  2.97757992530000
H -3.00415748850000  2.06688649300000  1.40140302180000
H -2.25823810800000  1.41592405290000  0.27379891820000
H -3.32464244630000  2.90360744860000  3.64750163480000
H -3.12287122750000  1.35244224360000  3.76540794490000
H -0.48001790010000 -2.11075229540000  4.48874811920000
H  0.53688284480000 -2.42777921290000  5.59767617960000
H  1.07183021780000 -0.37130952370000  4.75069780210000
H  1.00598455400000  1.19471611320000  4.43418667070000
H -5.25052707690000  0.77851773160000  0.71113467750000
H -5.03240020080000  1.06800247650000  2.12177586280000
45
Energy/monomer =  -0.281851  +-  0.00313326  eV
O  0.44269534990000 -0.68533854600000  0.92988215410000
O -1.93922156470000  0.46040811830000  0.56102107570000
O  2.06852685240000  1.04349376770000  1.96846483130000
O -1.88627801490000  4.86979442710000  2.00356868530000
O -2.74914861280000  0.64124504610000  5.41134334860000
O -0.17182604670000  2.56819917510000  1.81355854070000
O -1.91463420170000  4.87976421530000  4.66074901320000
O -1.17191178300000 -1.88864711150000  2.81009833910000
O -3.52770784620000 -0.29572957600000  2.95271236210000
O -0.66932305260000  2.43294122380000  4.54273016890000
O -3.52422914800000  2.83563368930000  0.67420471590000
O -4.12852880380000  2.98922923720000  4.70669549600000
O -0.75198691670000 -1.42796265890000  5.39334725490000
O  1.22562317680000  0.38336808610000  4.34954566860000
O -5.23625060660000  1.71259800290000  2.69144178960000
H  0.61323768890000 -1.19802448800000  0.12970161500000
H  1.34386131930000 -0.15411515090000  1.24636788460000
H -0.99129440330000  0.26419970140000  0.70689784760000
H -2.46008385720000  0.00551240860000  1.24122879630000
H  2.07464080300000  0.80347191710000  2.93348270340000
H  2.75253017060000  1.67128466650000  1.73902284260000
H -2.60798080900000  4.22471014050000  1.69830619890000
H -1.06049920940000  4.40378311500000  1.72744213550000
H -2.18338541700000 -0.14303714000000  5.81035951560000
H -2.11696601230000  1.26074207390000  5.01440827590000
H -0.91110714820000  2.05089154730000  1.43466451100000
H  0.62652020690000  1.93133275610000  1.90065627070000
H -1.20016426500000  5.48091372460000  4.90349855040000
H -2.04624103980000  4.99006536450000  3.66992871750000
H -2.08144934680000 -1.45516016110000  2.71652284510000
H -0.59721041600000 -1.34459098340000  2.24084115680000
H -3.14190150320000 -0.09002801450000  3.84579055880000
H -4.23153916770000  0.37947964270000  2.74890792740000
H -0.84140749130000  3.38782433350000  4.79211362510000
H -0.55972491030000  2.51276641790000  3.54041591890000
H -4.16059988610000  2.28445375970000  1.22762788900000
H -2.81300242560000  2.20936799800000  0.32639147280000
H -3.60050691570000  3.75730811180000  5.04847019490000
H -3.88223715720000  2.23102175810000  5.25629086410000
H -0.89447715820000 -1.61797332660000  4.38242216010000
H -0.32705299660000 -2.21000199910000  5.72979821160000
H  0.81237734500000 -0.44274976620000  4.66082406280000
H  0.67139551830000  1.10328733930000  4.82791670430000
H -6.18856785180000  1.87217208010000  2.55209641560000
H -4.94848724960000  2.27341272910000  3.47253253810000
45
Energy/monomer =  -0.323975  +-  0.00216257  eV
O  0.81717959380000 -0.83949796850000  0.84502030700000
O -1.70349568060000  0.08539899710000  0.71034579680000
O  1.86829501160000  1.31485662400000  2.27654579040000
O -3.21833397220000  3.52431139720000  2.08887832000000
O -2.20229197990000 -0.24920455500000  5.73052346740000
O -0.70091108530000  2.44065985450000  2.02310837330000
O -3.76341371700000  3.23853865910000  4.75246540900000
O -0.42399146450000 -2.59899282960000  3.03040019350000
O -2.85303852400000 -1.07641637220000  3.06621936000000
O -1.21326526820000  2.23752581970000  4.79236675230000
O -4.14899977890000  1.48061972420000  0.60802674020000
O -4.61708369440000  0.66373273210000  4.85463599710000
O  0.27347892880000 -1.82268799330000  5.41880480400000
O  1.14380905770000  0.76053423630000  4.79750351010000
O -5.65062984240000 -0.42967671910000  2.65299445290000
H  1.48133749410000 -1.51280474800000  0.66777160640000
H  1.29592522160000 -0.13203920870000  1.42414159820000
H -0.82859542570000 -0.39190392480000  0.65152596980000
H -2.04560734520000 -0.14498113170000  1.60389926890000
H  1.68103540940000  1.05655490870000  3.25009171230000
H  2.75740462800000  1.71052751000000  2.27732024790000
H -3.61918103330000  2.89754532590000  1.48451633250000
H -2.29796722500000  3.45348862680000  1.89207295250000
H -1.46231847830000 -0.83169183330000  5.95604417100000
H -1.79900193720000  0.57596082080000  5.41687201230000
H -1.05596064700000  1.79115630310000  1.38722254550000
H  0.25194501590000  2.23104648150000  2.10663480640000
H -4.31269225710000  4.00508685750000  4.93130975050000
H -3.56546327640000  3.37329601320000  3.74851688320000
H -1.35471882860000 -2.20042908460000  3.06674822890000
H -0.07743171210000 -2.35915483580000  2.17221542980000
H -2.64385505620000 -0.75225923150000  3.93553622490000
H -3.80563058840000 -0.92765989510000  2.95219551950000
H -2.12275675770000  2.51048736860000  5.06692289310000
H -1.16607995070000  2.31219412620000  3.80922130990000
H -4.74562555030000  0.92912033090000  1.12910589460000
H -3.29315156910000  0.95305951070000  0.46913287360000
H -4.40045710220000  1.59079438670000  4.66761854780000
H -3.92722181870000  0.40749020540000  5.51069070420000
H  0.10347081820000 -2.13906837760000  4.41778539230000
H  0.88679154440000 -2.39643198170000  5.85122887330000
H  0.80874847750000 -0.13430435950000  5.02657222880000
H  0.43553120650000  1.41754205450000  5.13625444580000
H -6.56714466230000 -0.74586611660000  2.68294636430000
H -5.44489331050000  0.10666425930000  3.50465186680000
45
Energy/monomer =  -0.308863  +-  0.00259872  eV
O  0.85155767420000 -0.58998305440000 -0.40526578760000
O -1.91959848030000  0.00769709750000 -0.32012939510000
O  1.10272576360000  1.90538210370000  0.79393875710000
O -4.65869902740000  3.72393082140000  0.43625145970000
O -2.74596451520000 -0.55875966050000  3.95127478300000
O -1.80530495730000  2.46501562190000  0.83766545660000
O -4.74281091330000  3.04992544600000  3.20718630270000
O -0.36604861960000 -2.02372855460000  1.81074054640000
O -3.26981499950000 -1.61147515580000  1.38693583670000
O -2.18949745010000  2.16733815770000  3.48461522170000
O -4.53403570690000  1.13299739760000 -0.21385206980000
O -5.44018904450000  0.41636700980000  3.25500224640000
O -0.09864089490000 -1.14042497460000  4.50692680930000
O  0.50485635790000  1.53680622920000  3.33844444190000
O -6.07628199770000 -1.02179639120000  1.06540326500000
H  1.76776260990000 -0.94794269370000 -0.48160550880000
H  0.79214520700000  0.25351979370000  0.11888521600000
H -1.09996826880000 -0.34505773500000 -0.64255683860000
H -2.36315002440000 -0.63353580010000  0.28041536530000
H  0.86158060790000  1.84972397240000  1.76266395820000
H  1.67670642230000  2.65005327140000  0.75492040020000
H -4.75901385170000  2.71670598640000  0.17000052040000
H -3.67740021460000  3.76190450030000  0.44498217390000
H -1.81213232690000 -0.76588373540000  4.19173849250000
H -2.64031794100000  0.36074879870000  3.61900886210000
H -2.10717353350000  1.67715028900000  0.32974964490000
H -0.83413282170000  2.40995212170000  0.64936326200000
H -5.39954108210000  3.56876437850000  3.68951151390000
H -4.70568439170000  3.49140196430000  2.31622260030000
H -1.31895876070000 -1.89295191640000  1.64382833670000
H  0.07178135780000 -1.53222312870000  1.07086646360000
H -3.13927625530000 -1.29330527040000  2.29069492420000
H -4.26057574980000 -1.54024886320000  1.20721932480000
H -3.03190820070000  2.62666137700000  3.74727190500000
H -2.19001659180000  2.36176330950000  2.50667828020000
H -5.05043940800000  0.47630170590000  0.31336149510000
H -3.64941010500000  0.77821673180000 -0.38975178750000
H -5.30119695580000  1.43002260660000  3.28838604290000
H -4.57070003380000  0.07142715290000  3.49628120150000
H  0.06228850960000 -1.65181994730000  3.61927144210000
H -0.03200812190000 -1.89225882580000  5.16218010700000
H  0.55855712690000  0.76888651130000  3.92243960920000
H -0.33086428860000  1.93492412620000  3.53863595560000
H -7.00191958840000 -0.95238214950000  0.80687466730000
H -6.03083265440000 -0.60358378690000  1.91255333410000
45
Energy/monomer =  -0.319033  +-  0.00308885  eV
O -0.08404350470000 -1.79372479190000  1.22317395560000
O -2.58566736090000 -0.63611381270000 -0.42866108450000
O  0.81179178900000  0.72374256820000  2.04933258730000
O -3.77911633280000  3.36939964700000  0.22602977830000
O -4.31164796490000  0.67770990280000  4.17214119020000
O -1.53410191880000  1.84638502330000  0.38757671890000
O -4.70780511240000  4.48894034590000  2.51983188820000
O -1.80101310590000 -1.97645165810000  3.39107686520000
O -4.15979666640000 -0.99709886190000  1.81881448590000
O -2.74949163870000  2.54257240790000  2.90870281220000
O -4.45779261020000  1.09182803610000 -1.39983679630000
O -6.43296055220000  1.97897893830000  2.99451905600000
O -1.98903756040000 -0.46740619480000  5.50749085530000
O -0.46613883690000  1.51341491170000  4.23203060450000
O -6.41741140120000  0.42266130180000  0.71269186420000
H  0.48264363710000 -2.47256819130000  0.82766413710000
H  0.45161042300000 -0.91374545260000  1.39077414610000
H -1.77662826570000 -1.11505202180000 -0.14989363290000
H -3.22390152120000 -0.91122369840000  0.26574716860000
H  0.47035913330000  1.01565558440000  2.93595941220000
H  1.58619353070000  1.28690338400000  1.95406783010000
H -4.25056389980000  2.71637670190000 -0.34552520850000
H -2.84571086200000  3.09025170470000  0.14900738210000
H -3.69763229900000  0.19264289240000  4.81863140200000
H -3.69383859740000  1.37446940060000  3.83019719030000
H -1.95989370110000  1.18097210770000 -0.17063409220000
H -0.73791424790000  1.51939771670000  0.78102935130000
H -4.51441132060000  5.40190868490000  2.54150948710000
H -4.42147049390000  4.18239321770000  1.57592485930000
H -2.70700327230000 -1.82962916550000  2.92779260960000
H -1.08490690300000 -1.89010413610000  2.69659976750000
H -4.11989774950000 -0.19940159950000  2.48615579980000
H -5.04019653000000 -0.85687442600000  1.43670116250000
H -3.36249912810000  3.31624156260000  2.98152410080000
H -2.65016992410000  2.33778274690000  1.97335027330000
H -5.34112279970000  0.63551317330000 -1.28005252500000
H -3.81441810800000  0.36131172810000 -1.26455135700000
H -5.96369591320000  2.81774169610000  2.99965285730000
H -5.87080518900000  1.46022091330000  3.64484093520000
H -1.87639944260000 -1.17594448780000  4.75617395140000
H -1.63222394410000 -0.88338875930000  6.29014194950000
H -0.94536060020000  0.94619044100000  4.87952239050000
H -1.14985301240000  1.94948587640000  3.67751718450000
H -7.32729107230000  0.25839629010000  0.56537192670000
H -6.36164868930000  1.15664383780000  1.34377110970000
45
Energy/monomer =  -0.311267  +-  0.00310691  eV
O  1.08433385810000 -0.91688231100000  1.12472566410000
O -1.52611127800000 -0.03438209380000 -0.22597526180000
O  2.00008360860000  1.32303618250000  2.44296800610000
O -2.99430427930000  3.36395877210000  1.14337937330000
O -2.67832200540000  0.11873336200000  4.33882466720000
O -0.59927216050000  2.19435016400000  1.68207767780000
O -4.17698734610000  3.46121304150000  3.49017455250000
O -0.58550865880000 -2.04396990200000  2.96482570760000
O -3.01635656510000 -1.00192260940000  1.85924606390000
O -1.38164544940000  2.74459651650000  4.23905265390000
O -3.64590551040000  1.45304730160000 -0.84440168450000
O -5.40718768430000  0.59003586260000  3.45971830150000
O -0.57096080240000 -1.06709670200000  5.61910242920000
O  0.72173523290000  0.99345110780000  4.66164399610000
O -5.50350779970000  0.11115980200000  0.92115566110000
H  1.87455664590000 -1.25103710640000  0.67500066870000
H  1.47833246790000 -0.13287621350000  1.59521214730000
H -0.63546986000000 -0.37431279870000  0.07261506290000
H -2.26552695840000 -0.36487281780000  0.36502900070000
H  1.56595186390000  1.31239321530000  3.33219201980000
H  2.88033099580000  1.53865493790000  2.68852339480000
H -3.22195745180000  2.95022569340000  0.24186607500000
H -2.02607003370000  3.38067094020000  1.22603580010000
H -2.11410955450000 -0.28255751970000  4.98740436750000
H -2.21881377810000  1.00584938540000  4.20943372560000
H -1.00413063360000  1.58027297590000  1.03867494800000
H  0.37840262590000  2.08802662870000  1.82157311130000
H -4.39752151720000  4.41725842200000  3.56706623010000
H -3.81159640980000  3.44067799350000  2.55559391000000
H -1.38991132420000 -1.90589326250000  2.41701760470000
H  0.15533264500000 -1.80961254410000  2.35033170070000
H -2.77594330980000 -0.53615979740000  2.69227983150000
H -3.92359469210000 -0.76615588930000  1.66266483430000
H -2.25972704280000  3.24741839000000  4.33223696060000
H -1.18450586930000  2.65852218400000  3.29734643580000
H -4.29808781670000  0.88251459610000 -0.41632286740000
H -2.79699176560000  1.02742241850000 -0.71649759070000
H -5.21229314650000  1.58555568360000  3.49819057990000
H -4.62932408490000  0.17848574420000  3.88292859250000
H -0.52131232140000 -1.45914685170000  4.68980870710000
H -0.76264963620000 -1.83428916240000  6.14175414120000
H  0.42781446910000  0.18556398080000  5.17459045820000
H -0.02216434060000  1.62375340030000  4.75247058230000
H -6.33081522870000 -0.08842823720000  0.50592588350000
H -5.72440638270000  0.30087859980000  1.87864267280000
45
Energy/monomer =  -0.332587  +-  0.00266007  eV
O  2.07993623890000  0.44933899570000  1.42389783080000
O -0.67203335040000  0.68826349270000  1.75096318460000
O  2.76002972550000  2.26822681510000  3.50525546450000
O -2.66457117560000  3.75935700070000  4.15402010680000
O -1.04253143890000 -1.10675704480000  6.39904776030000
O -0.19521118350000  2.83737235940000  3.41692619870000
O -3.63945352900000  2.64894611320000  6.40695407020000
O  1.13406165640000 -1.97556726980000  3.35239228890000
O -1.62539298570000 -1.19344882070000  3.62241804330000
O -0.79286413560000  1.56427388900000  5.84426786830000
O -3.04040429880000  1.71715452340000  2.41259155710000
O -3.64343937340000 -0.27561279040000  6.30816501940000
O  1.73821250260000 -1.79539956120000  5.90832163460000
O  1.97119186120000  0.99202511910000  5.74878242190000
O -4.22169189980000 -0.55641135980000  3.61420264320000
H  2.32965796980000  0.77746354510000  0.58476304910000
H  2.52066679150000  0.99716828290000  2.12233851210000
H  0.30537351940000  0.61806962680000  1.62132395410000
H -0.94392719620000 -0.02554607970000  2.39273540650000
H  2.68414624720000  1.74797955290000  4.37134314110000
H  3.34417166410000  3.01054225770000  3.59207500800000
H -2.93117095790000  2.94674888290000  3.65051431970000
H -1.74969211570000  4.05857039680000  3.87375064880000
H -0.19716240330000 -1.58879678290000  6.47696447000000
H -0.83032399550000 -0.20414901180000  6.11094391500000
H -0.54274933500000  2.17249915500000  2.76121924670000
H  0.74152163140000  2.78142799960000  3.40541335870000
H -4.36511470490000  3.15389270550000  6.77531861080000
H -3.29944053930000  3.21933455920000  5.65703170610000
H  0.16311917630000 -1.92536815710000  3.57022066450000
H  1.30961641030000 -1.45991557490000  2.55382734200000
H -1.65126299780000 -1.14754186840000  4.61496754000000
H -2.57943861560000 -1.04166802320000  3.42582691390000
H -1.60732245120000  2.07427709260000  6.15585478820000
H -0.61209039340000  1.94644310860000  4.94510173110000
H -3.46983739660000  0.90791061560000  2.77938200010000
H -2.34040317970000  1.36521344870000  1.84737332780000
H -3.67605360680000  0.65057412330000  6.62324282150000
H -2.86980780450000 -0.65498691670000  6.69999135920000
H  1.55712599560000 -1.88192486760000  4.93778799300000
H  2.02380504260000 -2.64730734980000  6.24864511520000
H  1.96709741450000  0.04631050120000  5.92370338620000
H  1.06341934420000  1.32187445520000  5.89658407660000
H -5.15854460730000 -0.72457643200000  3.38559616830000
H -4.13838267730000 -0.43478346670000  4.55978287060000
45
Energy/monomer =  -0.346782  +-  0.00236258  eV
O  0.25495121760000 -0.22870437720000 -0.25390317880000
O -2.06764629040000  0.54658275770000  0.92542114600000
O  1.88966034010000  0.78954612500000  1.67609895740000
O -2.39612774750000  2.87668213590000  4.85866142300000
O -1.12882164840000 -1.78153677330000  5.06921041400000
O -0.46287954760000  1.95388351230000  3.14682379900000
O -2.04016059270000  1.68942993090000  7.12141029340000
O -0.09019123060000 -2.42629372760000  1.27017675070000
O -2.37168636570000 -1.75041031340000  2.60611208630000
O  0.04175577320000  0.63734905160000  5.75549235700000
O -3.84655159330000  2.18845835610000  2.48466682430000
O -3.53212265040000 -0.61084065620000  6.20946053560000
O  0.96077083450000 -3.02990436550000  3.67451828490000
O  2.17183519020000 -0.44062855430000  4.20876272360000
O -4.52014690330000 -0.23137701550000  3.61548677980000
H  0.68139026640000 -0.19785169710000 -1.12595292640000
H  0.86296998550000  0.28534356090000  0.32436493650000
H -1.28144755370000  0.36081204200000  0.37696817370000
H -2.18052858020000 -0.23994763080000  1.54961984370000
H  2.01267506970000  0.22046070890000  2.43898360820000
H  2.65733498230000  1.32150121980000  1.69686174740000
H -3.14446921980000  2.87995558090000  4.24025005900000
H -1.68452762770000  2.76101313240000  4.26196387540000
H -0.35742047660000 -2.37904827670000  5.05150855060000
H -0.79575259860000 -0.90235090130000  5.32771696150000
H -1.01600330840000  1.68747860160000  2.38708350340000
H  0.44727787200000  1.76055688370000  2.84422157720000
H -1.86270394880000  2.38703016050000  7.74159618490000
H -2.14408693000000  2.10449165830000  6.22514964520000
H -1.08454109640000 -2.48699541390000  1.25750594030000
H  0.20518303370000 -1.79705993920000  0.56108326740000
H -1.81648077320000 -1.70859263420000  3.42735046200000
H -3.13700160410000 -1.19222040260000  2.91615200880000
H -0.44558969490000  1.04028206110000  6.48298093760000
H -0.11202289920000  1.23239490530000  5.00072642180000
H -4.27636952330000  1.40718610720000  2.86386167580000
H -3.40914583750000  1.85123222020000  1.68673537970000
H -3.19071524600000  0.15465800930000  6.73572412060000
H -2.79292925130000 -1.24120713060000  6.10348949340000
H  0.53106781940000 -2.79066849480000  2.83194377930000
H  1.38102278300000 -3.85917888070000  3.52765740100000
H  1.88276258630000 -1.37637434290000  4.11897789490000
H  1.66066197430000 -0.06300357270000  4.97023726980000
H -5.23455465950000 -0.85432076830000  3.42886605990000
H -4.27055588190000 -0.41575016290000  4.55615816560000
45
Energy/monomer =  -0.307947  +-  0.00240925  eV
O  0.73414706140000 -1.04589678390000 -0.20083764340000
O -1.55379209390000  0.00022991140000  1.47302591150000
O  2.08240815380000 -0.42751627740000  2.07856944690000
O -2.20292559080000  1.99815006370000  5.13140571740000
O -1.88095967750000 -3.08221060770000  4.47041217980000
O -0.08361664430000  0.93669198670000  3.53164455060000
O -2.06597625550000  0.45821891050000  7.42698278880000
O -0.76671201640000 -3.45798935820000  0.23890053380000
O -2.69183197440000 -2.42622577090000  1.87215934770000
O -0.47789312660000 -0.95836399340000  5.46480397790000
O -3.59208044360000  1.65828068380000  2.78302802940000
O -3.62511873200000 -0.89012942990000  5.30074420970000
O -0.21587678810000 -4.41840608380000  2.75086028640000
O  1.50206386490000 -2.39868105910000  3.92868470110000
O -5.07757947490000 -1.33101165760000  2.95385924780000
H  1.31066626280000 -0.53876942320000 -0.77876036590000
H  1.26421276330000 -1.10613945460000  0.64669768170000
H -1.06469420920000 -0.10850388910000  0.68486004590000
H -1.97939497700000 -0.87095724050000  1.73362335860000
H  2.06021915240000 -1.06364214310000  2.82312227420000
H  3.06590694710000 -0.15653936560000  2.02720683510000
H -2.79396896780000  2.28185880590000  4.40073202020000
H -1.30357584900000  1.90149248230000  4.69754826550000
H -1.41062816430000 -3.88132431250000  4.12446880530000
H -1.17605489730000 -2.47184635960000  4.84682846750000
H -0.72554809560000  0.59968867660000  2.86841247690000
H  0.83762491250000  0.81604734770000  3.20512562740000
H -2.76508967050000 -0.19467980360000  7.19148992060000
H -2.21909790520000  1.26731472800000  6.96566703910000
H -1.53394262990000 -2.98608680280000  0.59595123270000
H -0.22212990220000 -2.72171885000000 -0.14499802690000
H -2.49901685620000 -2.71993288390000  2.78456273560000
H -3.65859116140000 -2.21762191020000  2.01616016950000
H -0.60431050490000 -0.42566157970000  6.28046092870000
H -0.34110232760000 -0.31761763160000  4.71856629980000
H -4.28196851470000  1.03642069450000  2.94829217840000
H -2.99993559590000  1.13353539370000  2.18452078250000
H -3.24592889940000  0.01380391150000  5.19290685410000
H -2.94214798570000 -1.58030752830000  5.17139803070000
H -0.52197372770000 -4.04938926750000  1.86441752160000
H  0.22682011350000 -5.21893002370000  2.54143815640000
H  1.08729995520000 -3.25661015670000  3.75584882330000
H  1.00848584150000 -1.98051121820000  4.74056233590000
H -6.00115233600000 -1.29399021250000  3.09024155900000
H -4.61564287220000 -1.35273478610000  3.81315336400000
45
Energy/monomer =  -0.294761  +-  0.00321535  eV
O  0.58421377560000  0.07143437160000  0.19361615170000
O -2.93601440460000 -0.80610840860000  0.82252307830000
O  1.29954377110000 -1.40415530620000  2.33329235510000
O -3.85351496480000  0.56151926090000  4.24821966560000
O -4.41346630710000 -4.11855605740000  2.69003441740000
O -1.45932922130000 -0.32933836750000  3.06254139050000
O -5.15448451830000 -1.37004541480000  5.55669904500000
O -1.01517408670000 -1.33924097260000 -1.37694304150000
O -4.81730865750000 -2.63719639650000  0.46652190340000
O -3.05670330190000 -2.32029103500000  3.77261031200000
O -4.98633942800000  1.00753658690000  1.92692634140000
O -6.90295702480000 -2.67067564300000  3.76590887760000
O -2.27902177440000 -3.52646325500000 -0.12318823440000
O -0.78959673180000 -3.20730823860000  2.17982709870000
O -6.89247959040000 -1.05364316580000  1.53731744020000
H  1.05359760850000  0.91578438010000  0.00493776190000
H  0.84047822690000 -0.26788910010000  1.08429463650000
H -2.51238297390000 -1.03656230190000 -0.04524866720000
H -3.61527098270000 -1.51090572520000  1.01429710480000
H  0.67894901580000 -2.12036008590000  2.40058810480000
H  2.17910918860000 -1.55268420600000  2.68185885920000
H -4.35400938780000  0.74595002350000  3.45997567070000
H -2.90605030990000  0.57627331050000  3.95232603980000
H -4.00944536380000 -4.99800232010000  2.61021128800000
H -3.83489833170000 -3.47013702970000  3.16808412330000
H -1.89874988410000 -0.37461247780000  2.19278907780000
H -0.45334778890000 -0.26672607550000  2.91184336860000
H -5.04727018100000 -0.89527892870000  6.36120256510000
H -4.90203230080000 -0.66700093740000  4.91371668810000
H -0.84410271900000 -1.08322399640000 -2.27049626960000
H -0.33801684860000 -0.87876165950000 -0.80523774250000
H -4.71898877390000 -3.25586913260000  1.27886739130000
H -5.72777080590000 -2.23358908270000  0.57511335440000
H -3.71013975550000 -1.78613879410000  4.26249660720000
H -2.34174026920000 -1.63505524470000  3.55194417980000
H -5.68702045170000  0.42037344870000  1.66794480150000
H -4.20622336680000  0.58729941870000  1.47747135780000
H -6.36890332140000 -2.21032442850000  4.44533042400000
H -6.43345876320000 -3.47559489940000  3.52645212310000
H -3.21516588880000 -3.33160635970000 -0.20257849120000
H -1.72635954210000 -2.82114999700000 -0.55092908780000
H -1.37521637470000 -3.35438512960000  1.39432400430000
H -1.43460199630000 -3.20634862420000  2.91423502250000
H -7.73927288140000 -0.58481291280000  1.44565935620000
H -6.94715883630000 -1.61489924750000  2.36448481030000
45
Energy/monomer =  -0.289796  +-  0.00274888  eV
O  2.73234617170000 -0.30052577120000  0.28133407330000
O -1.24836404280000  0.90114113620000 -0.06930410370000
O  1.83652801030000 -1.57935024910000  2.60191796820000
O -2.33343395040000  1.07066049200000  4.07191944650000
O -4.22247493400000 -3.01926545980000  1.63260215500000
O -0.35381345230000  0.20421384720000  2.67430357280000
O -3.91988561210000 -1.00735608620000  4.85069702300000
O  0.70447477000000 -0.27095329540000 -1.64337918630000
O -2.92262431650000 -1.31850223190000  0.00137768060000
O -2.05603472250000 -1.91538934590000  2.89842746360000
O -3.44182181200000  1.87051002500000  1.39741695900000
O -5.82273699640000 -1.02120657660000  2.75066216560000
O -0.68606760220000 -2.58932332400000 -0.77025481320000
O -0.02560397540000 -3.38030037280000  2.04989663640000
O -5.25219650220000 -0.02412925190000  0.23842656250000
H  2.94228705380000  0.61616587050000  0.48449724300000
H  2.36715082660000 -0.70299503660000  1.11185841510000
H -0.66619843980000  0.76473395720000 -0.76424502910000
H -1.75202545890000  0.08814486710000 -0.12274812240000
H  1.18593214040000 -2.31696690930000  2.39860364240000
H  2.41570205340000 -2.00633174950000  3.32824392110000
H -2.72167488640000  1.62994970440000  3.35783083900000
H -1.37340783510000  0.97808594840000  3.88780154800000
H -3.41292790920000 -2.96179142270000  2.16994421720000
H -4.03390238460000 -2.99902955880000  0.68222290180000
H -0.43571915910000  0.48302666320000  1.64614378790000
H  0.50979895970000 -0.21557716650000  2.82064789440000
H -4.23696849930000 -1.07909121870000  5.77827500610000
H -3.45955449870000 -0.14879820120000  4.78699405530000
H  1.16450995330000 -0.25532488770000 -2.47747645740000
H  1.37512159060000 -0.28607031170000 -0.95195301160000
H -2.84239841280000 -1.62347884280000  0.91883057550000
H -3.73543767030000 -0.74695988050000 -0.01850686380000
H -2.66773099740000 -1.74019406990000  3.65973028080000
H -1.44097746990000 -1.14275169960000  3.00499985420000
H -4.09766110740000  1.28530850190000  0.92769999670000
H -2.59457489260000  1.61879045130000  0.94218226920000
H -5.21344758970000 -0.99005554160000  3.52157348490000
H -5.68041170750000 -1.89792051360000  2.35240733260000
H -1.53789138200000 -2.14549204590000 -0.94411583520000
H -0.05634005430000 -2.00514930840000 -1.21206115310000
H -0.18133119740000 -3.35625637770000  1.07839499660000
H -0.87449371500000 -3.10338967970000  2.45018375890000
H -5.87831226510000  0.46187390250000 -0.30444170430000
H -5.64337696940000 -0.31536407360000  1.13622704800000
45
Energy/monomer =  -0.285186  +-  0.00216726  eV
O  0.58863094090000 -0.19549330450000 -0.75405608690000
O -0.62802584760000  2.30140104500000  0.44920054330000
O  0.26345424650000 -2.01736465190000  1.63375003160000
O -3.21820026130000  1.06794317190000  3.48530466830000
O -4.22832579970000 -2.79803199720000  0.80089216350000
O -0.29197297280000  0.74156243640000  2.93772745370000
O -5.64568978590000 -0.38841035530000  3.29109280900000
O  2.04294287650000  2.21818788700000 -0.72823748840000
O -2.30866273750000 -0.13132766920000 -0.96663373390000
O -2.44429604070000 -0.93501459650000  1.68291547590000
O -3.56144800960000  2.52023890200000  1.09715467340000
O -5.82099175970000 -0.54636608830000  0.49470390420000
O -2.14376383540000 -2.82578185860000 -1.46000947620000
O -1.39424041690000 -4.01929006770000  0.97328129680000
O -4.60989911960000  1.48062568670000 -1.06907907190000
H -0.34020257930000 -0.29304406480000 -0.96936361320000
H  0.66924197130000 -0.59768885150000  0.13209144450000
H  0.33643972550000  2.49125366850000  0.18669883100000
H -0.85696416990000  1.64376150380000 -0.26944968850000
H -0.27413709100000 -2.77927188420000  1.42713197630000
H  1.08577741300000 -2.34849078490000  1.99210056310000
H -3.37333312220000  1.81996117880000  2.84915734520000
H -2.28203354540000  1.23207673760000  3.81230512610000
H -3.67260296430000 -2.03838997780000  1.03015130700000
H -3.88344691510000 -3.15903724120000 -0.02740993620000
H -0.53698667170000  1.30127143390000  2.11579633630000
H -0.11867211730000 -0.14932179020000  2.59051250930000
H -5.85783857740000 -1.20973151320000  3.75210028230000
H -4.77980960360000 -0.07259251810000  3.66911474990000
H  2.96117430280000  2.15809462460000 -1.04527949200000
H  1.70739968280000  1.27412627480000 -0.76165981760000
H -2.46853827520000 -0.38592278910000 -0.00443063000000
H -3.06941743590000  0.50829519810000 -1.06102258670000
H -2.68589975090000 -0.29732677620000  2.43509375230000
H -1.56236375300000 -1.30531191580000  1.98863065630000
H -4.06657073380000  2.61343192600000  0.25372009160000
H -2.68578506460000  2.86549125020000  0.90747302600000
H -6.11779405400000 -0.22084077390000  1.35425822880000
H -5.50203730830000 -1.41912583630000  0.70921057750000
H -2.33200211240000 -1.87316437750000 -1.41299052120000
H -2.47332096500000 -3.18426294410000 -2.28152990860000
H -1.63158001360000 -3.97054635540000 -0.01558422820000
H -2.28060473110000 -3.79598746110000  1.35555290560000
H -5.24162806630000  1.45950368310000 -1.74510385230000
H -4.98824029330000  0.89141820410000 -0.35217975760000
45
Energy/monomer =  -0.285064  +-  0.00266602  eV
O -0.10398304670000 -0.60385901040000 -0.83479746490000
O -0.00696074370000  1.49255118360000  1.19143062150000
O -0.89195573930000 -2.66313028530000  1.01220313750000
O -3.26848464130000  1.10838487200000  2.35776187420000
O -6.16797017880000 -1.12829391380000 -0.72043907680000
O -1.00153261950000  1.89370747860000  3.73563734370000
O -5.97060629830000  0.83459578470000  2.33672848170000
O  2.27627142050000  0.75798068210000 -0.22831695070000
O -2.55346677230000 -0.26438725220000 -2.00324233020000
O -3.31898025730000 -1.18014057350000  0.60210949780000
O -2.37162856920000  2.90451948720000  0.44605926090000
O -5.98398753960000  1.55204315110000 -0.50519043900000
O -1.19108949730000 -2.16845985060000 -3.49805829850000
O -0.85317460370000 -3.96232800250000 -1.23992595530000
O -3.93406880740000  2.23808449990000 -2.02240616730000
H -0.86144160280000 -0.37271703120000 -1.40685863020000
H -0.30567831020000 -1.28436291040000 -0.16726781200000
H  0.88786974960000  1.63658271580000  0.76601889660000
H -0.40260308540000  0.76168646680000  0.66328572650000
H -0.82325767830000 -3.12819870790000  0.10198726070000
H -0.27478216620000 -3.09577502830000  1.58195998800000
H -3.14193963140000  1.87478010450000  1.74678844170000
H -2.52761881950000  1.20632909350000  3.02867430210000
H -5.31252958140000 -1.20580929540000 -0.28867330740000
H -6.59731432030000 -1.99023591040000 -0.77004286080000
H -0.50540649500000  1.71226389250000  2.89114430500000
H -0.99920083300000  2.88914183450000  3.71868122390000
H -6.27118866860000  0.92466340470000  3.26916032450000
H -4.99897673290000  0.92088438360000  2.40150756540000
H  3.17204713110000  0.39439391800000 -0.31040397800000
H  1.64737257800000  0.29350965640000 -0.79873538530000
H -2.85212898690000 -0.62662717640000 -1.11230333940000
H -3.20150235800000  0.40518060720000 -2.37361808910000
H -3.38656721870000 -0.44866115260000  1.29569606960000
H -2.44962764430000 -1.56605116770000  0.83198415880000
H -2.58814371930000  2.82716782740000 -0.48230373190000
H -1.41468040260000  2.66992065740000  0.49382225890000
H -6.00735490440000  1.63000021350000  0.48585055510000
H -6.14105137780000  0.57434673660000 -0.60885883400000
H -1.75958825420000 -1.51822016820000 -3.03120483530000
H -0.54153614180000 -1.59016607070000 -3.96811400570000
H -1.06622172030000 -3.39660784210000 -2.09119317420000
H -1.31904276050000 -4.80168652380000 -1.38912905130000
H -4.35895504620000  2.98736567590000 -2.42119714900000
H -4.58814769600000  1.94632926920000 -1.28605308950000
45
Energy/monomer =  -0.273953  +-  0.0023767  eV
O  0.60076955010000 -0.52502294690000 -1.38675892710000
O -0.28519609500000  1.30740384860000  0.68666208830000
O -0.21148023550000 -1.80516742430000  1.08844814230000
O -3.79799619570000  0.79938539750000  2.36537192300000
O -4.74435347770000 -2.83045647940000 -0.51813053040000
O -1.29706566160000  1.31055501820000  3.30199780980000
O -6.34576931990000  0.22699678330000  1.83554406780000
O  2.04479390870000  1.60799554660000 -0.68441041750000
O -2.23095376560000 -0.28981862080000 -1.59993113520000
O -2.81910779160000 -1.44840648690000  0.83282060620000
O -3.02038595240000  2.37377723850000  0.21461552060000
O -6.24266839080000 -0.12981714950000 -0.94060388750000
O -2.50080737220000 -2.81748831710000 -2.67107054750000
O -0.27445618540000 -3.31913131790000 -1.26853528400000
O -4.30086960650000  1.34585292740000 -2.10837750340000
H -0.34197165200000 -0.19266947140000 -1.49425005290000
H  0.59825584530000 -1.45017568010000 -1.67587104470000
H  0.56865897180000  1.62907541950000  0.38545372430000
H -0.21996223650000  0.34272358710000  0.71783220740000
H -0.29387884110000 -2.38147553310000  0.29166130790000
H  0.16682105600000 -2.43516349540000  1.69383289780000
H -3.63827548150000  1.52967197440000  1.73367576470000
H -3.02318767130000  0.88445238990000  3.04979035650000
H -4.22165379990000 -2.36433183010000  0.19979778440000
H -4.04675484270000 -2.96536671110000 -1.19299122520000
H -0.90990781000000  1.51725359350000  2.39483712390000
H -0.57228702670000  1.35667150810000  3.91161103100000
H -6.96532688960000 -0.18028272020000  2.44863420330000
H -5.44769822980000  0.31366314570000  2.23958638480000
H  2.92535244150000  1.43044055870000 -0.92726765040000
H  1.55037557850000  0.79065735520000 -1.00389153460000
H -2.67113550420000 -0.56751954980000 -0.72723490190000
H -2.85910802690000  0.39589579180000 -1.88514038350000
H -2.90560174330000 -0.72161227400000  1.45860107190000
H -1.89498412980000 -1.68961099660000  0.80659444710000
H -3.30696769790000  2.38298191130000 -0.74130504210000
H -2.00545041340000  2.08631225570000  0.14743008700000
H -6.23446354310000  0.20243594230000 -0.02256751680000
H -6.02222138560000 -1.04214015610000 -0.95116052980000
H -2.30866241690000 -2.00451120000000 -2.16361933400000
H -3.10535833150000 -2.55390511410000 -3.38075736600000
H -1.06625719100000 -3.34988023920000 -1.88479842730000
H -0.03116715470000 -4.23190615480000 -1.17367563090000
H -4.59041247530000  1.12897430380000 -3.01491991330000
H -5.04082627910000  0.97519290060000 -1.55781641800000
45
Energy/monomer =  -0.273105  +-  0.00241567  eV
O  0.25875982730000 -0.98938789960000 -1.58320435460000
O  0.59658885030000  0.36605180460000  1.49808695320000
O -0.15628253000000 -2.96595018120000  1.70222263910000
O -2.36681674170000 -0.17634505950000  3.95794843810000
O -5.01386920570000 -2.54076523670000  0.72377334440000
O  0.33920375250000 -1.10447932580000  3.90748996430000
O -5.03620260630000 -0.25856323270000  3.98613848970000
O  2.33662034330000 -1.19622371820000 -0.01647013140000
O -1.79511275600000  0.39779631450000 -0.13674997510000
O -2.68362058570000 -1.59966505750000  1.59629538300000
O -1.25249942680000  2.03347544100000  2.64282271950000
O -5.34454790550000  0.39987976890000  1.22775704470000
O -3.37121907130000 -1.92149546510000 -1.48816204800000
O -1.20088760720000 -3.52672354710000 -2.34977481740000
O -3.75261173440000  2.17312436900000 -0.07242650230000
H -0.57893568760000 -0.51182141580000 -1.38244927020000
H -0.06716497990000 -1.83373284900000 -1.84678842110000
H  1.34017771650000 -0.03125334570000  0.98459438580000
H -0.14676683140000  0.16131861690000  0.88299999240000
H  0.59079003550000 -2.52879716470000  1.25780557900000
H -0.09607006790000 -2.88889189890000  2.65161685200000
H -2.35316225730000  0.77462685460000  3.59684870910000
H -1.40505828190000 -0.40698256620000  4.19963774490000
H -4.16458952290000 -2.42053503820000  1.17981785600000
H -5.43283096900000 -3.20926885630000  1.27033404120000
H  0.55432947110000 -0.51433129410000  3.16216304590000
H  1.12414014830000 -1.17487033000000  4.42618175720000
H -5.42904374440000 -0.89573104300000  4.55216165080000
H -4.07865036820000 -0.27800319920000  4.12507465900000
H  2.99503971660000 -1.85796379740000 -0.29123473090000
H  1.77849352510000 -1.03814149520000 -0.82238327650000
H -2.26277992910000 -0.28569572860000  0.34831432200000
H -2.54228352660000  1.10336688420000 -0.18840510720000
H -2.58318212640000 -1.29615004550000  2.49526456220000
H -1.83667383540000 -2.11174131250000  1.40913253090000
H -1.30222149260000  2.61188609030000  1.86110236340000
H -0.61282942100000  1.33372481650000  2.35194397300000
H -5.27952095850000  0.38597647140000  2.23504931190000
H -5.60227261060000 -0.56336214290000  1.06008039710000
H -3.00468222110000 -1.07324559320000 -1.30886900040000
H -4.14562948800000 -2.08506414930000 -0.85038820690000
H -1.99095272100000 -3.12578911800000 -1.92047112380000
H -1.56923473040000 -4.14478635700000 -2.92757688580000
H -3.79812573230000  3.00951615200000  0.40754664170000
H -4.53632220080000  1.58112261000000  0.23648656420000
45
Energy/monomer =  -0.273081  +-  0.00210232  eV
O -0.47705076790000 -1.78726385570000 -0.73464881280000
O  0.17080695370000  1.49611603030000 -0.95694895070000
O -0.34957934980000 -1.25356135040000  2.03202993440000
O -1.56653787520000  2.40458955160000  2.61407546970000
O -5.05589151840000 -0.57723689550000  0.95759647890000
O  1.00092763540000  1.27264836270000  1.76401112500000
O -4.04513867780000  2.69494297580000  3.58104333560000
O  1.89089851830000 -0.63750923060000 -1.14191120500000
O -2.50935564300000  0.30648625790000 -0.72942910380000
O -2.77857481300000  0.04256912950000  2.16859080680000
O -1.47200989120000  3.69424007220000  0.17735062630000
O -5.66550413140000  2.54390412530000  1.44448376020000
O -3.81429383170000 -1.95384159380000 -1.22624481750000
O -1.93478432930000 -4.03580277080000 -1.33560582880000
O -3.94647709930000  2.57063229900000 -0.54941194540000
H -1.22529683780000 -1.17866524960000 -0.90736852870000
H -0.85670139640000 -2.65060413570000 -0.96130842250000
H  0.87119834900000  0.92262859440000 -1.35640110580000
H -0.67534866000000  1.18621674180000 -1.32847447600000
H -0.35902213820000 -1.64429247170000  1.18046664500000
H  0.30520790040000 -0.54116058430000  1.96798958670000
H -1.65558564810000  2.93300037900000  1.77203534750000
H -0.59496652510000  2.43793799180000  2.63537284140000
H -4.22383547110000 -0.41012032780000  1.51497139380000
H -5.23270540120000  0.36191168250000  0.72448023840000
H  0.70694305120000  1.56776346010000  0.85572500500000
H  1.87971638430000  1.55021829570000  1.99704358960000
H -4.13913868720000  1.73214787500000  3.32463729220000
H -3.09330096530000  2.90064762520000  3.41800577680000
H  2.28957764150000 -0.66067683080000 -0.30847817990000
H  1.05112751620000 -1.16904588760000 -1.08597466000000
H -2.45200899210000  0.13889921530000  0.28816985000000
H -3.10400011190000  1.08185476470000 -0.89734111120000
H -2.14886018260000  0.76187751710000  2.39449567470000
H -2.26044483500000 -0.79237612650000  2.30318605060000
H -2.30562303060000  3.28604759070000 -0.18594982240000
H -0.75065902240000  3.21744826130000 -0.30664771840000
H -5.11929260440000  2.70886653720000  2.29981430770000
H -6.58709521730000  2.72070698440000  1.73244421520000
H -3.51815765160000 -1.04080181830000 -1.43888164720000
H -4.46211813260000 -1.89553169940000 -0.43696746770000
H -2.62539795400000 -3.34298114100000 -1.47533183230000
H -2.41327756370000 -4.79591451080000 -0.95251560110000
H -4.39659493750000  2.92823386170000 -1.29464867860000
H -4.52212548400000  2.70948213580000  0.24051631060000
45
Energy/monomer =  -0.30178  +-  0.00212624  eV
O -1.30572953280000 -2.14177052580000 -1.18613871750000
O -0.57292595330000  1.28551563320000 -0.38907070030000
O  0.26074326360000 -1.97344737850000  1.41950626110000
O  0.62473480650000  1.97156061360000  3.00594875200000
O -4.53580833610000 -1.33598571400000  3.69336144420000
O  1.56482510810000  0.31652881570000  0.79908690560000
O -0.79929101840000  0.46568267410000  4.49807283640000
O -0.72035108430000 -0.03109118980000 -3.01793715670000
O -2.67252752990000 -0.18139414840000  0.67924777680000
O -1.88426968190000 -1.57637653190000  3.02225884780000
O -1.35813022700000  3.30619794380000  1.49325102590000
O -3.64722527860000  1.00285047950000  5.09482576500000
O -4.47364073490000 -2.34713587200000  1.14969322910000
O -3.39851813940000 -3.70374036880000 -0.90076308900000
O -3.89737758150000  1.84909539110000  2.07697918100000
H -1.83047021780000 -1.51920313260000 -0.66076538710000
H -1.85556741670000 -2.90693437150000 -1.31197487960000
H -0.60761481800000  1.13167517030000 -1.39965939310000
H -1.43320488730000  0.83223562480000 -0.03015260500000
H  0.03663401840000 -2.22539160660000  0.47385494960000
H  0.75750065370000 -1.16456705180000  1.35258602480000
H -0.05363836420000  2.52793369850000  2.58611213260000
H  1.25819215730000  1.66289996530000  2.37067690420000
H -3.60072715100000 -1.51506741490000  3.36464955130000
H -4.45726459940000 -0.56705972400000  4.27362935160000
H  0.90571718290000  0.79111630920000  0.23841856900000
H  2.35136303950000  0.08120337790000  0.25817786610000
H -0.14241773880000  0.13505951770000  5.08421699120000
H -0.32066407910000  1.10462531300000  3.87532363300000
H -1.44714986000000  0.04891462770000 -3.59081985210000
H -0.84081346770000 -0.83150504340000 -2.46494567470000
H -2.42431161610000 -0.65593702240000  1.48845896290000
H -3.14235279240000  0.58492335190000  1.00009559500000
H -1.53223582930000 -0.84314273530000  3.52749271930000
H -1.13077955700000 -1.93939899750000  2.53006180230000
H -2.21865566470000  2.93652230230000  1.61831818180000
H -1.00277071120000  2.88234535530000  0.73726979010000
H -2.73397017250000  0.81183014390000  4.85718691070000
H -3.72416184500000  0.79274252460000  6.01468638670000
H -4.17123425690000 -1.39257377850000  0.97773933830000
H -4.93017043330000 -2.23215984710000  2.01426427210000
H -3.92505243890000 -3.26999076820000 -0.18839914140000
H -3.59913452010000 -4.61992775940000 -0.76841148150000
H -4.85957002880000  1.90946651030000  2.09671061020000
H -3.69147403230000  1.48272938550000  2.93951728020000
45
Energy/monomer =  -0.281101  +-  0.00220601  eV
O -0.53533737720000 -1.37018746470000 -1.21846158240000
O  0.01746452760000  2.07285227630000  0.48084452080000
O  1.97315374050000 -1.74552543010000  0.35363728570000
O  2.22823834560000  1.05082220960000  3.63143103730000
O -1.58923059070000 -2.65373660010000  3.76675520820000
O  2.43837007390000  0.89769671640000  0.54611409510000
O  1.15945428140000 -0.72903128970000  5.38660214640000
O  0.77237542240000  0.86275044950000 -2.13909402220000
O -1.09645535160000 -0.10563649410000  1.44756544900000
O  0.83551885870000 -1.53189139570000  2.92154759160000
O  0.19499359730000  2.78886303050000  3.28654600620000
O -1.52108105050000 -0.36792278430000  5.89525123590000
O -2.95304617760000 -2.27843845550000  1.27874505820000
O -2.56336510880000 -3.24750306000000 -1.36721583830000
O -2.50177450170000  0.85181877520000  3.50618756380000
H -0.74066491120000 -0.96983331770000 -0.36540231740000
H -1.26258497710000 -2.03365680270000 -1.40163900370000
H  0.10041637850000  2.10260467120000 -0.48722294620000
H -0.56630384620000  1.34180635260000  0.70564212790000
H  1.44069541600000 -1.94471810490000 -0.41587453220000
H  2.21318845520000 -0.76700275250000  0.40457498890000
H  1.50152940410000  1.73803690490000  3.55350095810000
H  2.66026345870000  0.98969194130000  2.71125385150000
H -0.80515427340000 -2.28440577020000  3.34896286440000
H -1.84142917270000 -2.05408372210000  4.46592353120000
H  1.76672523860000  1.60055449850000  0.51073286730000
H  3.04366352370000  1.12550033930000 -0.16485352990000
H  1.25705807790000 -1.56469105800000  4.90625675780000
H  1.80751028470000 -0.11203983590000  5.01110863230000
H  0.80400994770000  0.93569230520000 -3.10502656950000
H  0.27436613120000  0.03290112630000 -2.00270447860000
H -0.27522044550000 -0.42902521270000  1.85216904790000
H -1.66275442000000  0.39689822510000  2.13308692550000
H  1.30805459340000 -0.65429861260000  3.23585288750000
H  1.40616867470000 -1.85393599510000  2.15381400650000
H -0.57820539790000  3.14339388840000  3.66325213060000
H  0.00564035170000  2.87611587960000  2.31903149100000
H -0.53484246700000 -0.39972896190000  5.75669983730000
H -1.69405012000000 -0.03914956570000  6.80047248510000
H -2.18450497920000 -1.63597255800000  1.22899801320000
H -2.91788426780000 -2.70852510930000  2.19471424800000
H -2.99844629490000 -2.99803945030000 -0.46439668100000
H -2.73086798410000 -4.15923510710000 -1.43186571030000
H -3.32040882890000  0.42591327020000  3.67755839400000
H -1.99140640380000  0.51690040360000  4.29557280160000
45
Energy/monomer =  -0.27628  +-  0.00216477  eV
O -2.50322431830000 -1.42815051130000 -1.89393946130000
O  0.54509486490000  0.18718712170000  0.02065143610000
O -0.10794708500000 -3.21202941610000 -1.64217092420000
O  1.80213860640000 -1.47352344940000  2.38052660670000
O -1.39675321690000 -3.95539273040000  3.11308446860000
O  3.04822988060000 -0.87233194930000  0.10877891820000
O  2.42217162200000 -3.73401106010000  3.75323161260000
O -0.61516942170000  0.60224943900000 -2.76176091580000
O -1.71054060000000 -1.23562897340000  0.92958640550000
O  0.16047490780000 -3.62846755010000  1.01262011240000
O -0.53211076540000  0.12742562170000  2.99732380810000
O  0.76023763460000 -3.43475368390000  6.05672213880000
O -3.34877324980000 -3.63698706750000  1.09471445020000
O -2.82553602850000 -4.23445885790000 -1.59608068650000
O -1.02247769530000 -1.77243380940000  4.81658333860000
H -2.45246515800000 -1.31308190020000 -0.90376563350000
H -2.62929683890000 -2.39037467560000 -2.03838944000000
H  0.38940101120000  0.39830537780000 -0.93887223180000
H -0.33162277530000 -0.12515209020000  0.35346908620000
H -0.61559583830000 -2.41917219480000 -1.55279705970000
H -0.84445419120000 -3.83455000530000 -1.86012263040000
H  1.22682361280000 -0.66428658550000  2.46072385420000
H  2.45702543330000 -1.22713925340000  1.75347059310000
H -0.71732544910000 -4.13952784200000  2.40632160880000
H -1.04329088020000 -4.34029231340000  3.97351921660000
H  2.09707957880000 -0.57534617060000 -0.00697006250000
H  3.57221113230000 -0.24639462150000 -0.42530339280000
H  2.86122398950000 -4.25014229120000  3.12133354140000
H  2.28905465200000 -2.82268473430000  3.40408429400000
H -0.27408287810000 -0.01236035490000 -3.38885312800000
H -1.48052840260000  0.23145752790000 -2.48873175540000
H -1.00291123290000 -1.90172058500000  0.86450174560000
H -1.70028780080000 -0.69595919420000  1.74066634790000
H  0.81065656240000 -3.07425833720000  1.47484769860000
H  0.30394071560000 -3.67790029730000  0.01860767350000
H -0.80312909190000 -0.46398487050000  3.72781210380000
H -0.76519207500000  1.03162448480000  3.30117454950000
H  1.61875111270000 -3.40079666590000  5.60307877030000
H  0.95772272970000 -3.00745729180000  6.89645923270000
H -2.98203167860000 -2.68560379510000  1.09021147710000
H -2.81393228890000 -4.07481601190000  1.76135227900000
H -3.04004955990000 -3.91116316410000 -0.66409911640000
H -3.40892730480000 -4.91726150370000 -1.85672851960000
H -1.31387922380000 -2.34597637920000  4.09945577480000
H -0.42387228350000 -2.37993847240000  5.25631376720000
45
Energy/monomer =  -0.273887  +-  0.00260466  eV
O -0.92691682670000  0.48630305230000 -0.86435025450000
O  1.74852693920000  2.08271698310000  0.46861759840000
O  1.23778500130000 -2.53850070720000 -0.97107396850000
O  1.28221094850000 -0.61238178660000  2.81199976260000
O -1.01202661790000 -3.13115787780000  3.57953723090000
O  3.30221282330000  1.18352540110000  2.66605981330000
O  2.61532931010000 -3.77170397010000  3.98026939360000
O  1.46960852680000  0.58819317030000 -1.95298262940000
O -0.67101061350000  1.40584237040000  1.75357327850000
O  1.20228216130000 -3.23393875240000  1.67938133770000
O -0.97878591220000  1.37127168690000  4.49922452520000
O  0.30431816020000 -4.04455836390000  5.69907649750000
O -1.96973630960000 -1.29653141090000  1.52747399790000
O -1.76604104990000 -2.17082425410000 -1.18884313200000
O -0.28259952430000 -1.04582413120000  5.33887406170000
H -1.24743592630000  0.97953019680000 -0.10021816030000
H -1.51771754470000 -0.32275652340000 -0.87846108400000
H  1.73120713210000  1.70513697270000 -0.45757258580000
H  0.84552274830000  2.22256393100000  0.75148590630000
H  1.67393600880000 -1.87915342140000 -1.52394005200000
H  0.32494314790000 -2.58540603700000 -1.19236333290000
H  1.21899608170000 -0.76796871340000  3.77898677310000
H  2.17507810870000 -0.09271948880000  2.72555821900000
H -0.41185867010000 -3.33813688180000  2.77526087000000
H -0.74987147190000 -3.77837497200000  4.29218169650000
H  2.96291107530000  1.62468848970000  1.84322469870000
H  4.21935150400000  1.54828965430000  2.75980911210000
H  2.22334056620000 -3.82117523020000  3.05305217810000
H  3.14651615060000 -2.97264178380000  3.99444634490000
H  1.18885042360000  0.68194277150000 -2.83624719550000
H  0.58453036320000  0.60969828860000 -1.48971238430000
H  0.11929433780000  0.84837642940000  1.91078744950000
H -1.03983839050000  1.61593193290000  2.62728928700000
H  1.43478797940000 -2.34307491070000  1.98701719010000
H  1.17425863760000 -3.00931826090000  0.68328160440000
H -0.53394925850000  0.58341942000000  4.85114928900000
H -1.20635200050000  1.94290541320000  5.21947842880000
H  1.21784309260000 -3.91645489760000  5.38197360580000
H  0.30753017280000 -4.95310586850000  6.04588594810000
H -1.23639834320000 -0.66527915480000  1.70148399170000
H -1.93830421680000 -1.98412230730000  2.21260618670000
H -2.09765498030000 -2.13325566760000 -0.28826442280000
H -2.19507717400000 -2.91652272180000 -1.52098063780000
H -0.66050765120000 -1.52841129740000  4.57223374670000
H -0.31081085080000 -1.80616563470000  5.92618758160000
45
Energy/monomer =  -0.274182  +-  0.00286417  eV
O -1.49071341970000  0.79467735820000  0.20633740310000
O  0.41529793590000  1.99659414330000  1.60968956460000
O  0.07422580270000 -3.17570741190000  0.13138592890000
O  1.35057741410000 -2.17958133900000  3.27131571040000
O -2.06429466850000 -4.52605497740000  3.26181963010000
O  1.47072610210000  0.64719144710000  4.08366617120000
O  1.51045555960000 -6.00888629370000  4.48085179730000
O  0.96623542190000 -0.42935333180000 -0.36960995890000
O -1.22450653250000 -1.17128801140000  2.21184283510000
O  0.53834406840000 -4.69799549530000  2.33431853580000
O -1.21985876250000 -0.26411867430000  4.80432960790000
O -0.10557384520000 -4.96858064520000  6.23048081990000
O -2.58938269810000 -3.03803212180000  0.92033871310000
O -2.48557727030000 -1.40415053460000 -1.27229969640000
O -0.68090345310000 -2.84330629500000  4.78597224600000
H -1.56390628320000  0.17232337650000  0.94151920900000
H -1.91210692110000  0.34506238230000 -0.53386128550000
H  0.21411532050000  2.92809405970000  1.70934491360000
H -0.31990730320000  1.50950045190000  1.10423420760000
H  0.60242779510000 -2.35234898210000  0.09350123380000
H -0.88537134170000 -2.93013453990000  0.23396687920000
H  0.82933421980000 -2.40650541310000  4.08236331900000
H  1.63661253830000 -1.27608733610000  3.48905217920000
H -1.16122455440000 -4.71678176940000  2.82470095870000
H -2.46972584150000 -5.39259322400000  3.53165033140000
H  1.25355195210000  1.21569835890000  3.34255749520000
H  1.63536579580000  1.25538600680000  4.81921091860000
H  1.40036777960000 -5.81249804550000  3.54248716540000
H  2.26708841140000 -6.56275627770000  4.58977152110000
H  1.55126341120000  0.08781918830000  0.22987198980000
H  0.40263010940000  0.26108718900000 -0.75938306100000
H -0.28817274040000 -1.47130833730000  2.33968663690000
H -1.41725929390000 -0.66940280880000  3.00628918050000
H  0.66949696910000 -3.80443992010000  2.68632650490000
H  0.42870278440000 -4.53013460940000  1.37144506980000
H -0.88182728430000 -1.16076605880000  4.99473102530000
H -0.46468207990000  0.27475700080000  4.58302766660000
H  0.46361441010000 -5.44673408080000  5.52355664550000
H  0.25118932560000 -5.27334789070000  7.07536761130000
H -2.12180250340000 -2.36219930170000  1.46741029780000
H -2.77290816770000 -3.69427135120000  1.55020926930000
H -2.77906023890000 -2.19676755930000 -0.71154498720000
H -2.52534928280000 -1.78225227200000 -2.18144035790000
H -1.39954513270000 -3.20037734020000  4.18451094300000
H -0.48497695150000 -3.51814640550000  5.50406573670000
45
Energy/monomer =  -0.254629  +-  0.0025214  eV
O -1.10513102030000  1.64458872980000  0.55039615790000
O  1.35493725940000  0.04510287330000 -0.61895702020000
O  1.65506273110000  4.68340019170000 -1.56862645960000
O  3.21575694580000  5.88623389860000  1.94312066310000
O  3.72669955170000 -0.24402232400000  2.36149081120000
O  3.87646762430000  4.04758599460000 -0.09811174670000
O  0.85940883280000  5.46220972050000  0.77375766650000
O  3.23189362330000  1.59183692330000  0.33882346280000
O  4.51994088560000  2.03596705420000  3.04613153890000
O  1.36099306680000  3.19201026620000  2.08364521110000
O  1.10795148460000  0.50902549780000  2.28852487220000
O -1.81054729250000  4.61867558370000  0.26642536410000
O  0.16609616690000  2.55604279930000 -1.79144686830000
O  6.24933115370000  3.71178024200000  1.59752489140000
O  2.85664033190000  4.06915077320000  4.12295868600000
H -0.55116413880000  1.86449881980000  1.32330791250000
H -1.69908020260000  2.40952231840000  0.35626616340000
H  1.68108687240000 -0.85326893390000 -0.42219802660000
H  0.95224462440000  0.25709028480000  0.25880721640000
H  1.07953050120000  3.86006857880000 -1.56456413600000
H  1.55897677830000  4.97460861850000 -2.46601608800000
H  3.51889556280000  5.32707908660000  1.25589713040000
H  3.24509506840000  5.31817405980000  2.66665686900000
H  4.16493603830000  0.62973245310000  2.55407757100000
H  3.62752047940000 -0.62731138360000  3.25379861100000
H  3.30681878970000  4.38730698740000 -0.81700581220000
H  3.56159885850000  3.10200302150000 -0.05525102060000
H  1.21502879530000  5.34085654360000 -0.09888624130000
H  1.60940861160000  5.77883891700000  1.39467262000000
H  2.69980168410000  1.01301372330000 -0.26212289350000
H  3.46829241990000  1.02734692760000  1.11935738720000
H  4.96426387680000  2.59656647500000  2.38627284170000
H  4.00229129650000  2.67169447670000  3.59856727840000
H  0.95622432780000  3.95838073670000  1.51309671230000
H  2.01832540550000  2.68813551050000  1.52717081330000
H  1.36681441810000  1.43838948200000  2.57003602100000
H  1.92269165930000  0.00723548230000  2.54084408850000
H -0.97504080830000  5.07347854980000  0.49215043300000
H -2.32585498500000  5.02620193810000 -0.44860573560000
H  0.33072877180000  1.76728728250000 -2.29409383330000
H -0.34934523880000  2.31709209600000 -0.98791932270000
H  5.59736359740000  3.96533229690000  0.91352133550000
H  7.00279636710000  4.28655167920000  1.45016846270000
H  2.37150090640000  4.25129335040000  4.91414061520000
H  2.17255485150000  3.69414819490000  3.52324793700000
45
Energy/monomer =  -0.24472  +-  0.00247915  eV
O -0.48009870630000  0.30310680810000  1.87946310130000
O  2.45321779220000 -0.80746618700000  1.86706614410000
O  2.00490137560000  2.84207361860000 -0.22700571990000
O  1.77409107850000  6.27475619520000  2.96610881030000
O  3.59995374680000 -1.23004979850000  4.11846291270000
O  3.13975277920000  4.47887902880000  1.67886026710000
O  0.04492517020000  3.67639916590000  1.64422512440000
O  2.21297765780000  1.79086768090000  2.66584619530000
O  3.00399612060000  0.93774791610000  5.65090163620000
O  0.61298846110000  1.42149261940000  4.62836743500000
O  0.36216965710000 -1.19694599860000  3.91016996310000
O -1.52453934840000  2.55309260160000  3.29456277830000
O  1.21583992030000  0.37744298660000 -0.14828162320000
O  4.24536253380000  3.01001396800000  3.95115773820000
O  1.81754491790000  4.07310257250000  4.64678661810000
H -0.49626617780000 -0.36419917980000  2.55068190650000
H -1.05752575690000  1.03691235970000  2.19513862970000
H  3.04491619000000 -0.99562799840000  2.63166567410000
H  1.54434773340000 -1.02574591220000  2.17590899800000
H  1.84001837860000  1.92152291610000 -0.31241529510000
H  1.43683674960000  3.28284651150000 -0.79041070040000
H  2.26093019400000  5.70297663800000  2.33861136660000
H  1.48306883360000  7.01939472840000  2.46817176800000
H  3.50044876060000 -0.34856434280000  4.65277336890000
H  4.54824769300000 -1.39377741790000  4.19234376630000
H  2.84341001500000  4.05567251470000  0.84425061310000
H  3.32424257510000  3.73903978320000  2.32395399290000
H  0.70107317160000  2.94984301410000  1.39057584280000
H  0.72985720730000  4.22916194780000  2.11135590330000
H  2.45683552500000  0.96152416830000  2.12949049460000
H  3.05629248440000  2.09271693250000  3.00909585280000
H  3.28453398340000  1.74673739770000  5.17594292020000
H  1.99824872850000  1.09323944850000  5.67018628130000
H -0.28977962480000  1.69502445280000  4.41046845580000
H  1.22603492200000  1.34598919360000  3.81479034990000
H  0.36993493340000 -0.29514112250000  4.35945388320000
H  1.18389998610000 -1.69339503890000  4.19566755860000
H -1.03685708260000  3.09109017270000  2.63303345280000
H -2.46612494600000  2.80079534010000  3.27361100720000
H  1.82124831780000 -0.15173972810000  0.39175254170000
H  0.38060600520000  0.47381376200000  0.47333014130000
H  5.01825291530000  3.54214861440000  3.88735531810000
H  3.47024301330000  3.57090387490000  4.24427391420000
H  1.56192823790000  4.91281353080000  4.25022788480000
H  1.18205750150000  3.45956362540000  4.29263174330000
45
Energy/monomer =  -0.241825  +-  0.00258014  eV
O -1.91361756600000  1.39045373250000  1.59341400500000
O  0.88623151630000 -1.17527003710000  1.38207312490000
O  0.89358996580000  4.03065089670000 -0.17653370480000
O  2.87221061010000  5.30173885080000  3.03434832220000
O -0.34111337410000 -0.42372880340000  6.04308469450000
O  3.22411919480000  2.88898831080000  1.84007595910000
O  0.18218026960000  5.20412374490000  2.28493060540000
O  2.66908933970000  0.42923217720000  2.40480629470000
O  1.99203303850000  0.81755203150000  5.07445701720000
O  0.48068940410000  2.43021079160000  3.50404008110000
O -0.79268854690000 -0.32133581580000  3.52357200070000
O -1.82965557500000  3.85743147540000  3.16785761500000
O  0.52878580680000  1.56306897680000  0.80106754770000
O  3.74620252390000  2.74472074470000  5.39128808220000
O  1.55563380700000  4.47024945660000  5.14126753340000
H -1.62387766230000  0.77870248330000  2.29847858020000
H -2.03097792650000  2.25812007280000  2.05712598510000
H  0.20645748230000 -1.50375886410000  0.71917912230000
H  0.40516594820000 -1.08578528830000  2.26479732090000
H  0.48442138010000  3.10107131240000 -0.05753095180000
H  1.11066718510000  4.14162831180000 -1.09657087350000
H  3.19635469860000  4.35839874400000  2.69530101390000
H  3.61319782660000  5.89583640290000  2.74227152060000
H  0.53001711820000 -0.07605722720000  5.79052112470000
H -0.54173954010000 -0.48867279250000  6.94916999540000
H  2.71148535290000  3.00236608100000  1.06355530190000
H  3.06042628710000  1.91175257870000  2.05154253580000
H  0.45140934540000  5.01175407150000  1.38254710200000
H  0.97013826170000  5.39624859850000  2.79921747260000
H  2.11252135250000 -0.30972731050000  1.97265661640000
H  2.77896359200000  0.18888895780000  3.37085963550000
H  2.82153813800000  1.33235663250000  5.38051227360000
H  1.51380283980000  1.48356192620000  4.46330886920000
H -0.25600134630000  3.09500445320000  3.32697608380000
H  0.91262235510000  2.15247109640000  2.64236723490000
H -0.54268417770000  0.62420898010000  3.66472949260000
H -1.04922954620000 -0.68714907990000  4.40948126310000
H -1.12925475130000  4.50696707430000  2.80557227650000
H -2.49038881250000  4.34334294800000  3.65394614520000
H  0.89587390150000  0.67813476950000  0.76611293550000
H -0.40911444660000  1.42107702710000  1.06852146040000
H  4.50042106000000  3.03952207000000  5.91779565070000
H  3.09825562890000  3.44514667620000  5.25452690560000
H  2.06901581800000  4.94380433420000  4.46686937570000
H  1.25389855770000  3.75799985060000  4.59655827440000
45
Energy/monomer =  -0.285656  +-  0.00258867  eV
O -1.21496704100000  0.00998529090000  0.61228262700000
O  1.49298123480000 -0.71733664990000  2.11496627340000
O  1.12456209830000  2.94043494510000 -2.19848415960000
O  1.78733334600000  4.73334249640000  1.01311859160000
O -1.08270396120000 -0.75892266310000  5.86668045870000
O  1.74355686660000  2.25119123240000  1.74265384530000
O -0.44852572510000  3.77747858820000 -0.21162926650000
O  2.68056445180000  1.29120335470000  3.94096046980000
O -0.75369088040000  1.93890255970000  5.66475075120000
O -0.59623363840000  2.48919975730000  3.04731544790000
O -0.94182679380000 -0.32925928720000  3.13860764430000
O -2.41948339970000  2.35794859370000  0.92053355270000
O  1.09871050700000  0.66598437120000 -0.27511248070000
O  1.70533807230000  3.31618473490000  5.59023418950000
O  0.70150684380000  4.80075706630000  3.42445300520000
H -1.19887313020000 -0.37268959470000  1.50216514970000
H -1.93960776920000  0.70366561610000  0.71611246220000
H  1.86556117350000 -1.50958139010000  2.45794156080000
H  0.55013092060000 -0.75132144180000  2.43833778630000
H  1.49169451500000  2.33175661060000 -1.50220602650000
H  1.30037201680000  2.56132506310000 -3.03043127170000
H  1.78848715180000  3.76577389610000  1.14667037200000
H  2.68929587550000  4.92636975230000  0.82345291460000
H -1.00023308700000  0.23847630780000  5.96995260970000
H -0.45656647120000 -1.05506642250000  6.50986501590000
H  1.81025000490000  1.52975596790000  1.10355436080000
H  2.27951648120000  2.03217490450000  2.53216088490000
H -0.08809750660000  3.40129981500000 -1.02629336240000
H  0.25427392400000  4.33087718860000  0.10319728330000
H  2.14050846750000  0.48150936610000  3.81068419940000
H  2.26075059120000  1.90259147420000  4.55673829100000
H  0.08805101510000  2.42871557380000  5.85307093050000
H -0.90537640620000  2.17135790540000  4.73819431260000
H -1.34523858540000  2.67315693780000  2.36663405730000
H  0.21171417020000  2.26632369560000  2.58011788320000
H -0.90318889240000  0.64257276430000  3.18297012560000
H -1.14426020410000 -0.56025084440000  4.09969260240000
H -1.69056728130000  2.78666807110000  0.44744430660000
H -3.16235322210000  2.97835441710000  1.01886721460000
H  1.56492355380000 -0.06677868560000  0.13250935200000
H  0.09991367660000  0.43933177950000 -0.13107380010000
H  2.31103448810000  3.51203598710000  6.27645053140000
H  1.45836021480000  4.15310202950000  5.16741883820000
H  1.03651988200000  5.00852962850000  2.54545021380000
H  0.07929951040000  4.06694844630000  3.32664159150000
45
Energy/monomer =  -0.257448  +-  0.00238084  eV
O -1.24359461120000 -0.69457446980000 -0.68332800430000
O  1.51043518550000 -1.12174188090000  1.37678252140000
O  0.76861686490000  2.69082225890000 -1.59159930750000
O -1.14522934880000  3.30139446390000  2.30329127270000
O -1.75705204260000 -3.21854721700000  4.57277623250000
O  0.52739436290000  1.40244969620000  1.34271848740000
O -1.61689126930000  3.35764771830000 -0.86187696500000
O  0.56255141990000  0.16771436980000  3.84802929110000
O -2.07112994930000 -0.50295352270000  4.98770394150000
O -2.84769799430000  0.62330973110000  2.57005048710000
O -1.13959626940000 -1.64861519650000  2.04701026050000
O -3.03625343980000  1.37127169070000  0.07593142750000
O  1.25649710000000  0.13024550580000 -1.02846007120000
O -0.75645293080000  1.43764468020000  6.23370642540000
O -2.16821367370000  3.12048128180000  4.64252796620000
H -1.35156037460000 -1.03532501040000  0.21962986150000
H -1.72646379280000  0.10005058830000 -0.52835037660000
H  1.70962753480000 -0.62863155410000  2.18807215750000
H  0.63885837020000 -1.47746896840000  1.57547647030000
H  1.27048380920000  3.08145977310000 -0.85335627300000
H  1.06154729480000  1.74313160540000 -1.62364000720000
H -0.38302388890000  2.70881274800000  2.01738449500000
H -1.54130514370000  3.42361555060000  1.44085537700000
H -1.83197551520000 -2.23686522100000  4.69349336150000
H -1.41783379490000 -3.56699947910000  5.42755374900000
H  0.86737573920000  0.94849999310000  0.55245237840000
H  0.18240986200000  0.69570444100000  1.90240420570000
H -0.79699487260000  3.02080295520000 -1.35477748720000
H -2.16397389850000  3.74163294960000 -1.56535428930000
H  0.58405224900000 -0.78941549460000  3.88825158250000
H -0.12794698220000  0.46038671490000  4.50721134640000
H -1.69900816940000  0.17332999880000  5.56200026910000
H -2.55484228260000 -0.13258924090000  4.19660341730000
H -3.10068451820000  0.70698262230000  1.64272589570000
H -2.27039927630000  1.39658049410000  2.71546027150000
H -1.70684166400000 -1.00417146760000  2.48945834940000
H -1.29034045640000 -2.47143315320000  2.56208990850000
H -2.44441467380000  2.09206523780000 -0.31196211240000
H -3.91674781830000  1.55014274170000 -0.17717464640000
H  1.52474987120000 -0.51727762940000 -0.32660146820000
H  0.34594328650000 -0.14312476160000 -1.11312464680000
H  0.00748974180000  1.77709186710000  6.79183863540000
H -1.26085826190000  2.18329520660000  5.78299720890000
H -1.63506729240000  3.40380394210000  3.88611099410000
H -3.08172667520000  3.34482274280000  4.49060374100000
45
Energy/monomer =  -0.210899  +-  0.00544916  eV
O -1.53021769900000  0.55610924970000  0.60525564460000
O  0.23807219040000 -1.19373798510000  1.83602808590000
O  1.14623858800000  2.64463160490000  0.17191487560000
O -1.50401606280000  3.53743606790000  2.93380759110000
O -3.75206143590000 -2.14188381280000  4.53492797320000
O  0.21960925230000  1.61158192000000  2.39224814940000
O -1.02117052680000  4.25079849190000  0.45784833780000
O -1.11860998680000  0.77571652050000  4.37972273310000
O -4.71601776680000  0.34633590360000  4.68843508330000
O -3.38513594460000  1.54924930490000  2.48341355930000
O -2.43764338220000 -0.90716392190000  2.58033794270000
O -3.16702145760000  2.77564390250000  0.08967397900000
O  1.38795951700000  0.13522687200000 -0.31460241730000
O -2.75501683350000  1.93202419980000  5.96476067530000
O -2.87917968200000  4.38250746470000  4.97600639590000
H -1.98186752290000 -0.29989686270000  0.94170518950000
H -2.28957465650000  1.17605581190000  0.35075489720000
H  0.64467612690000 -1.12456108320000  2.71495537840000
H -0.69852297380000 -1.26756402630000  2.06827449380000
H  0.96011957080000  2.40613283450000  1.09629393560000
H  1.12994485360000  1.76856781440000 -0.27294195450000
H -0.76461340540000  2.86706887750000  3.07756483320000
H -1.30861797300000  3.78768294410000  1.95441377620000
H -4.09969060020000 -1.21296344100000  4.59276165430000
H -4.39852760230000 -2.73489432690000  4.18721765090000
H -0.46299377270000  1.25617230570000  1.77678335730000
H -0.08386080680000  1.24707451580000  3.30397076110000
H -0.29322782650000  3.54256196030000  0.38415877600000
H -0.73230952300000  5.15730977430000  0.42270107150000
H -1.40814913320000  0.14752276660000  3.65172981220000
H -1.86965867680000  0.87513677510000  4.99361868710000
H -4.23280464260000  0.93195725440000  5.34046832790000
H -4.58134516650000  0.77943152200000  3.82333524040000
H -3.65512693840000  2.03975788620000  1.66787239750000
H -2.61510357770000  2.07250140860000  2.66564460270000
H -3.01398447750000 -0.05780929910000  2.64233009020000
H -2.81194232740000 -1.56274108810000  3.24881507140000
H -2.53016397810000  3.53144164460000  0.10472845770000
H -3.68219377180000  2.93061225730000 -0.72728279520000
H  2.17814556230000 -0.11570420820000  0.24139030670000
H  0.73896269730000 -0.50985211980000  0.00902975750000
H -2.28075742040000  2.14921166200000  6.79345894320000
H -3.09717914080000  2.86266623760000  5.67389189150000
H -2.26524387660000  4.04002782130000  4.22786488370000
H -3.22591621830000  5.27761656800000  4.77781727410000
45
Energy/monomer =  -0.237071  +-  0.00273961  eV
O -2.17432507020000 -0.67350672480000 -0.65557486940000
O -0.07238413500000 -1.37170554690000  1.04400019860000
O -0.75778212240000  1.40526921400000  0.43522603640000
O -1.86621058770000  3.27222080140000  2.27029765040000
O -1.89870335070000 -2.51432237210000  4.40427892300000
O  0.34357338510000  2.26960482380000  3.61324443900000
O -2.02362595970000  3.23735590080000 -0.94951454330000
O -1.52514212020000  0.62873301570000  4.75156389640000
O -3.95452051480000 -0.76049106820000  4.92693993170000
O -3.70633689490000  0.80140609400000  2.46482576880000
O -2.96256766030000 -1.62130294220000  1.85269688640000
O -3.70146224920000  1.40320977880000 -0.13681413070000
O  1.65306516340000  0.64368172850000  1.87847051110000
O -3.83413288990000  1.72661712970000  6.26982535000000
O -3.83582529010000  3.09719942270000  3.96219205040000
H -2.61711760360000 -1.28345066020000 -0.04172626930000
H -1.77242788790000  0.05275245590000 -0.14285598520000
H -0.71054587320000 -1.19497107670000  0.30333814290000
H -0.69721887460000 -1.68289810920000  1.71949869720000
H -1.43328226120000  1.57032637360000  1.12170283040000
H -0.08541752440000  0.77494635520000  0.88008329110000
H -0.93990460690000  3.14234641310000  2.60731626890000
H -1.91801208110000  3.71890982560000  1.41484213530000
H -2.71867609100000 -2.16748860550000  4.86677688210000
H -1.12042029340000 -2.14593869680000  4.85582597270000
H  0.82644016830000  1.70152393170000  2.96851758400000
H -0.26281529230000  1.66520340740000  4.11975946060000
H -1.26762656090000  2.63998041840000 -0.85675485130000
H -1.86073190790000  3.80434166820000 -1.67950394360000
H -2.02808035980000 -0.11677158840000  4.35963269890000
H -2.15555722470000  1.07857389290000  5.32857881750000
H -3.87742529360000 -0.23591510590000  5.72300617040000
H -4.53150890930000 -0.18781827880000  4.40485296730000
H -4.01206299660000  0.85540223410000  1.52200276310000
H -3.14105607350000  1.60043068250000  2.59780743360000
H -3.31353478600000 -0.75642701140000  2.21205421780000
H -2.79573266560000 -2.13963756560000  2.71173020450000
H -3.37056903630000  2.17459887740000 -0.63992826930000
H -3.47183382160000  0.61477499930000 -0.64895703040000
H  1.30462650440000 -0.27049321100000  1.71228529170000
H  2.57423923740000  0.62307847550000  1.63430104760000
H -4.52242172350000  1.98402073050000  6.85353757850000
H -3.96612733940000  2.25967800090000  5.44579584690000
H -3.05035651860000  3.39292583670000  3.44413769280000
H -4.17587039940000  2.38103107090000  3.45782902350000
45
Energy/monomer =  -0.268657  +-  0.0027956  eV
O -2.22308038190000 -0.44822106380000 -2.14313895430000
O  0.63002008230000 -0.50295059600000  0.00114503190000
O -1.07165623940000  1.53007538550000 -0.47449844920000
O -3.51538741680000  3.42298986570000  1.38342541850000
O -3.23284363580000 -2.71766766740000  2.66400255240000
O -1.77432328510000  1.63081836020000  2.13578657330000
O -2.58682291810000  3.68192899770000 -1.25885829720000
O -1.93353010080000 -0.47426696340000  3.89780321320000
O -5.46381798230000 -0.83235036520000  2.58305966970000
O -4.11437961280000  0.69658605000000  0.67474447030000
O -1.94439850570000 -1.08896182470000  0.65854824710000
O -4.35237654510000  1.49528123920000 -1.85941581990000
O  0.93378670650000  1.26867618780000  2.21120504230000
O -4.17098644200000  0.70194093090000  4.77493072610000
O -4.93458735810000  3.22014567350000  3.59420619410000
H -2.44034144640000 -1.21607724000000 -1.50247639410000
H -1.77191584830000  0.31408727130000 -1.70518508250000
H  1.02609846380000 -1.21132313420000 -0.48703387060000
H -0.32473755760000 -0.74749211910000  0.23302097960000
H -1.49294982170000  1.24472936420000  0.32795841300000
H -0.17152546100000  1.11538695730000 -0.51584780330000
H -2.65812959950000  3.06323935520000  1.72033748380000
H -3.35621347310000  3.41564587220000  0.39267262980000
H -4.11504826560000 -2.39726964460000  2.53462931440000
H -3.22723809060000 -3.49936233490000  3.18013459510000
H -0.81270715300000  1.84694847410000  2.22825987280000
H -1.88537040350000  0.75358282670000  2.62974812710000
H -1.92071977090000  2.91917352550000 -1.17195677190000
H -2.07804778890000  4.44695080290000 -0.91421230630000
H -2.09890240760000 -1.33319665750000  3.48020204170000
H -2.78237513980000 -0.24981267780000  4.33245970450000
H -5.23189925570000 -0.44112260990000  3.43778218050000
H -5.11024500510000 -0.26118619280000  1.87452849550000
H -4.36647078860000  0.88341408680000 -0.25320432430000
H -3.82769294150000  1.56739173390000  0.95811862500000
H -2.74596585230000 -0.54468166360000  0.42303755620000
H -2.32935919810000 -1.81771355370000  1.16708380230000
H -4.08210750120000  2.37324233090000 -2.05781612120000
H -3.75742960160000  0.81255284350000 -2.32845062270000
H  1.08217652300000  0.42628765290000  1.61694658750000
H  0.98016158320000  0.85174080150000  3.07175536020000
H -4.01724387420000  0.51263178110000  5.68009215720000
H -4.30678244170000  1.69677356310000  4.62450600160000
H -4.44681399320000  3.55857180890000  2.81038052570000
H -5.82988740060000  3.29408527980000  3.25592586840000
45
Energy/monomer =  -0.230818  +-  0.00277294  eV
O -1.79388233710000 -0.87585096080000 -0.36953971500000
O  0.10041252970000 -1.01851447710000  1.93166586520000
O -1.31116522070000  1.16597847150000  1.14438687810000
O -3.69433707120000  3.61943384470000  0.77056339910000
O -4.58541856340000 -1.06752948880000  4.48724348870000
O -3.08552265640000  2.74883567700000  3.04194029920000
O -1.87843936950000  2.77342143210000 -0.86498871740000
O -5.33150051320000  1.73092517460000  3.93632751060000
O -6.44019667970000 -1.17780558360000  2.45358532410000
O -3.92506675520000  0.34490937850000  1.72984318270000
O -2.15799970580000 -1.17016368650000  3.02512469510000
O -3.75746643900000  0.79641824830000 -1.12604518680000
O -1.15952810500000  1.15372998050000  4.05352634960000
O -7.57741810440000  1.43938424520000  2.46940305610000
O -5.93636156660000  2.17661503750000  0.40053980950000
H -1.46892201230000 -1.71174575780000 -0.01720101470000
H -1.24857581100000 -0.23099357710000  0.16599659570000
H  0.78154546260000 -0.89078321050000  2.51852942600000
H -0.63502546970000 -1.28284097620000  2.53486879450000
H -2.03793323980000  1.42499650290000  1.76825884540000
H -0.48542238470000  1.03105350350000  1.66201028230000
H -3.25438644360000  3.57162984240000  1.64716642640000
H -3.00645884110000  3.75318721470000  0.15328798810000
H -5.26354582740000 -1.41366453120000  3.81085151560000
H -5.03668607070000 -0.86738924040000  5.29912800030000
H -2.43707507300000  2.34537414340000  3.62958051770000
H -3.94697097730000  2.36947625460000  3.31192020350000
H -1.46900187480000  2.18715481000000 -0.15294498970000
H -1.62973871190000  2.30303336090000 -1.66367278130000
H -5.14645419670000  0.78736024970000  3.92304365950000
H -6.26733917350000  1.75173742840000  3.62073954810000
H -6.86625644070000 -0.29138317270000  2.55648989440000
H -5.79021306510000 -1.03831583180000  1.72696470550000
H -3.85178965090000  0.47000687610000  0.74264944130000
H -4.55436892910000  0.94948235230000  2.12106833830000
H -2.57455420950000 -0.61460814920000  2.25107494580000
H -2.92205792040000 -1.38105734790000  3.66740926620000
H -3.22010920090000  1.58571187510000 -1.08187206910000
H -3.07500843310000  0.11072066530000 -1.34849693490000
H -0.56839478540000  1.16789411470000  4.83251824340000
H -1.61798660730000  0.28945635860000  4.01238592510000
H -8.50395242690000  1.35641287050000  2.27661126570000
H -7.22464518020000  1.72855177890000  1.54825198380000
H -5.11668817030000  2.72332651110000  0.60791018640000
H -5.57378627370000  1.58380871000000 -0.35488798280000
45
Energy/monomer =  -0.259475  +-  0.00243973  eV
O  0.69277073160000  1.70534719720000 -0.58325760420000
O  0.22629290150000 -1.32687584050000  2.40073277040000
O  0.57160016570000  1.29426561500000  2.11090570790000
O -2.68034884950000  3.19160340040000  0.80747608350000
O -4.26051814130000 -2.04819213870000  4.91796097210000
O -2.93402967370000  1.68098148680000  2.95626272340000
O -0.01894661100000  3.96249955200000  1.26753658680000
O -4.80614735990000  0.73351791460000  4.51829771850000
O -4.31945760260000 -1.33972554200000  2.31323396210000
O -2.13740576480000 -0.28693356030000  1.17458510530000
O -1.68904246730000 -1.14489454510000  4.18861912030000
O -2.09207403650000  1.04982549040000 -1.01544973530000
O -0.67330289730000  1.42830548370000  4.48766382420000
O -5.83484531070000  0.63997571040000  1.66652401620000
O -4.92192469400000  2.04187462160000 -0.60384624230000
H  1.64662243410000  1.71790847040000 -0.65303339980000
H  0.55461218440000  1.52534566200000  0.43838396650000
H -0.29051032860000 -1.27063186300000  1.60359160310000
H -0.50196630100000 -1.45176323170000  3.05940917240000
H  0.10505336260000  1.37871000850000  2.96325657900000
H  0.71991719930000  0.29360141940000  2.19662140580000
H -2.84045693530000  2.76267530950000  1.70230643900000
H -1.95091673870000  3.80606839750000  1.01362135120000
H -4.43595183420000 -2.03468563650000  3.95461610830000
H -4.26469791810000 -2.95622268990000  5.24233206470000
H -2.06226751290000  1.92524444420000  3.39462388900000
H -3.44648283530000  1.34668248590000  3.78113911770000
H  0.19583601530000  3.22175563290000  1.87483058330000
H  0.36564601770000  3.73230814720000  0.42098785090000
H -4.69992492120000 -0.17794813120000  4.80103447180000
H -5.21259058090000  0.76603813200000  3.63754772310000
H -5.06807859100000 -0.71986522070000  2.03651755360000
H -3.58877103470000 -1.04102508500000  1.70251754130000
H -2.30971134050000 -0.03852448820000  0.26802940270000
H -2.29361338360000  0.51791987840000  1.78470047990000
H -2.12893346030000 -1.15625879310000  3.34366612310000
H -2.37638472300000 -1.55737105800000  4.73588211810000
H -2.23251914990000  1.86228764430000 -0.41842089570000
H -1.16143339570000  1.11025795150000 -1.30629697070000
H -0.03270357770000  1.32239830940000  5.20338450890000
H -1.07882762310000  0.53870467370000  4.48679030300000
H -6.79595979380000  0.78045834430000  1.67732152200000
H -5.40854290820000  1.30959476410000  1.11444407320000
H -4.47157014290000  2.87043112680000 -0.38944291780000
H -4.30992589680000  1.45158385090000 -1.04843507270000
45
Energy/monomer =  -0.20968  +-  0.00269031  eV
O  0.25912434250000 -0.08096153540000  0.89861154720000
O -2.24162726340000 -1.39911547950000  2.25790864680000
O  1.61037389530000 -0.07643344070000  3.39392873650000
O  0.10272907290000  3.57100078930000  4.17448924700000
O -2.88868814600000 -1.71014662340000  6.91447284250000
O  0.17736498100000  1.69630725600000  6.24124963460000
O  1.75218492210000  2.53178020060000  2.28841971700000
O -2.32105147270000  1.21842317080000  6.45550271760000
O -3.33393627800000 -0.90314165150000  4.45702437650000
O -0.88358481780000  0.75968628310000  3.82569888500000
O -0.45918257070000 -1.19456609140000  5.72825143350000
O -0.67259263040000  2.27631061190000  1.56298203750000
O  1.93801836570000 -0.53583613970000  6.02381564130000
O -4.07637946670000  1.85307343760000  4.43971209920000
O -2.41755485280000  3.48464758270000  3.24168766000000
H  0.12084422110000 -0.96116633670000  0.62689372350000
H  0.90503749260000 -0.26174186060000  1.69707679010000
H -1.65526648610000 -0.83237828590000  2.87672983580000
H -2.28400105330000 -0.74416629670000  1.49694018440000
H  2.00101553990000 -0.33842261690000  4.32198708720000
H  0.65406344460000  0.14087173740000  3.49582407590000
H  0.29708442150000  3.02769940460000  4.90913540840000
H  0.82738736690000  3.39342762050000  3.53721798550000
H -3.12271337720000 -1.87932417580000  5.98704732030000
H -3.71847638270000 -1.51654503210000  7.39773991870000
H  0.67620169200000  0.87178529040000  6.43049988170000
H -0.73862898610000  1.63478739100000  6.63488434850000
H  1.62738584840000  1.74207096320000  2.85480093800000
H  2.63929409150000  2.55028407600000  1.96949145320000
H -2.85847205950000  0.38465631850000  6.50828267310000
H -2.93117671010000  1.87459301020000  5.97919397850000
H -3.59770609470000  0.01109030260000  4.41869132890000
H -3.33273347520000 -1.28974126560000  3.57748037720000
H -1.01515233650000  1.45752458140000  3.03731869650000
H -0.76920031290000  1.19817429670000  4.70725762060000
H -0.88075718180000 -0.72250614780000  4.93165165060000
H -1.09207809080000 -0.98647741420000  6.49996589450000
H  0.18183877490000  2.73083367900000  1.59758908630000
H -0.45823649470000  1.43811747590000  1.08731050710000
H  2.44066848000000 -1.16474358800000  6.57356371420000
H  1.00429957520000 -0.93519255300000  6.04488782640000
H -4.96631011860000  2.05732968960000  4.20721469320000
H -3.45973884070000  2.52140963250000  3.98991841760000
H -1.53982979200000  3.86464334500000  3.56631839030000
H -2.13098766390000  3.20569288650000  2.35004225910000
45
Energy/monomer =  -0.206987  +-  0.00272773  eV
O  0.91631804910000  1.09705473410000 -0.12080037320000
O -1.83548241640000  0.32585415790000  1.10320654880000
O  1.83257199470000 -0.17557837830000  1.97299019300000
O  0.46276959120000  2.97680537380000  5.04044186650000
O -3.65086131720000 -2.47617846840000  4.24165271580000
O  0.52950828870000  0.23063157010000  5.86414321390000
O  2.40687561320000  2.35767980650000  3.15533079820000
O -1.99252392410000 -0.53420329450000  5.32306775010000
O -3.91102455420000 -0.44304800900000  2.50451307760000
O -0.40033163460000  0.62965199480000  3.25154347930000
O -1.27888644830000 -1.96050833720000  2.69389646080000
O  0.08059128870000  2.84536408150000  1.80617325750000
O  1.19364687670000 -1.78544828940000  3.97865795960000
O -3.60447308230000  1.82330930990000  4.34674958220000
O -1.70308575770000  3.52964162970000  3.58216975440000
H  1.25435817170000  0.89494263040000 -0.98867303300000
H  1.39283951600000  0.45845347170000  0.42586781830000
H -1.36885513980000  0.59930130200000  1.96418334780000
H -1.35605331640000  0.87721159280000  0.48824372770000
H  2.09108289290000 -1.02778672580000  2.43380482110000
H  1.05366790250000  0.09772209780000  2.51850147000000
H  0.35333262130000  2.04584946730000  5.54370753320000
H  1.21122418860000  2.78416984070000  4.47394552400000
H -4.19786243920000 -2.08525211950000  3.52053142380000
H -3.53155647170000 -3.35442427670000  3.98140252750000
H  1.20649642150000 -0.34115754750000  5.42462337910000
H -0.36391973050000 -0.26786068010000  5.76088224260000
H  2.50190601600000  1.43432642960000  2.75924781670000
H  3.29223839330000  2.63178631020000  3.20145576960000
H -2.66954119520000 -1.27156335870000  5.14105793030000
H -2.40795184960000  0.28533072590000  4.93158328230000
H -4.05750963710000  0.13550156210000  3.26715955400000
H -3.45808648010000  0.06662169550000  1.75985773910000
H -0.29373995290000  1.55841994860000  3.12967128660000
H -0.14079094640000  0.30580769320000  4.12819447720000
H -1.86240385570000 -1.62956048780000  2.00913242550000
H -1.64920733460000 -1.47679294620000  3.45938931930000
H  0.94511470540000  3.11576788420000  2.28538463490000
H  0.32205549100000  2.23979991300000  1.07844795690000
H  1.14477075550000 -2.54594895560000  4.54848029240000
H  0.26184880230000 -1.85892338840000  3.57580618480000
H -4.19255915980000  2.18691487200000  5.08453722370000
H -3.05884057920000  2.58177044080000  4.00777085870000
H -1.03648767740000  3.55212517450000  4.38781133700000
H -1.12499132610000  3.52066914070000  2.75969875890000
45
Energy/monomer =  -0.246123  +-  0.00276664  eV
O  1.07131278670000  0.59391970750000  0.48915113340000
O -1.25165959460000 -1.01033775670000  0.52429339740000
O  1.43104494150000  0.27506000970000  3.24690085740000
O -1.59206594030000  2.06328827930000  5.26387005090000
O -2.33841245470000 -4.66892557620000  3.28397854940000
O -0.76755265670000 -0.55900657500000  5.90756541420000
O  1.06138974050000  2.70359352910000  3.90367132920000
O -2.52482140130000 -2.38369115330000  4.85620656130000
O -2.72190924350000 -2.86045387450000  1.52774673720000
O -1.18120209080000 -0.40625125350000  3.13380716020000
O -0.07235614320000 -3.06458287230000  2.71791884430000
O -0.85368516140000  2.11841659840000  2.02550634340000
O  1.51590886370000 -2.07315734040000  4.63695896990000
O -4.12361252740000 -0.98959237310000  3.15053374890000
O -3.26627465120000  1.46520170150000  3.08728292470000
H  1.92310279880000  0.80611465010000  0.07759515970000
H  1.34336090830000  0.26566067910000  1.41656869440000
H -1.21142639040000 -0.68438886140000  1.47277035420000
H -0.63659310210000 -0.34460854880000  0.08913131530000
H  1.93702653430000 -0.52065764950000  3.43514338780000
H  0.47238416680000  0.02104927350000  3.15556778420000
H -1.37320899410000  1.17429416110000  5.68976571020000
H -0.76525897580000  2.50506850620000  5.18945241540000
H -2.59239743580000 -4.15971067250000  2.42027837580000
H -2.72190170840000 -5.57171859150000  3.20361043160000
H  0.15152316340000 -0.94851353710000  5.80120356740000
H -1.42622380960000 -1.30319653330000  5.86604389430000
H  1.12681211040000  1.74211118800000  3.67059175640000
H  1.26214324040000  3.13911293240000  3.04816754130000
H -2.62643486290000 -3.26846725290000  4.59868823890000
H -3.26102868830000 -1.87289503440000  4.45090359210000
H -3.43740424820000 -2.27343338520000  1.95682132640000
H -2.03259860780000 -2.30849810290000  1.04215924550000
H -1.42090054770000  0.47933868390000  3.48033433860000
H -1.36561053970000 -1.08473823910000  3.77299922520000
H -0.26353199700000 -2.73787653210000  1.80458078640000
H -0.89011283930000 -3.56869121460000  2.95552215380000
H -0.45468253840000  2.50154677500000  2.82550568780000
H -0.09161390020000  1.73180592120000  1.52298159180000
H  2.13178635180000 -2.85339725690000  4.84517728160000
H  0.93366495170000 -2.45011553990000  3.90609699600000
H -4.96292869630000 -0.59712686080000  3.33555682640000
H -3.58198912780000 -0.22922399280000  2.95054965180000
H -2.88031581420000  1.75669772480000  3.95400666150000
H -2.66134433680000  1.80456585680000  2.42483763950000
45
Energy/monomer =  -0.272044  +-  0.00301046  eV
O -1.19572412040000  1.26667013200000  0.71621473530000
O -1.63663088990000 -1.46758842220000 -0.13022077870000
O -1.90612792580000  0.73384283250000  3.20469381550000
O -5.37218899320000  0.45197624870000  3.70392665570000
O -3.37210989260000 -5.10344455340000  1.09253332300000
O -3.61862314870000 -1.67822305480000  4.47087021670000
O -3.66183089760000  2.78797207730000  3.69167067530000
O -4.61215493410000 -3.30261794020000  2.59252874280000
O -3.51707201400000 -3.05800174740000 -0.74764631820000
O -3.58026369760000 -0.95856806480000  1.74063115820000
O -1.13743408290000 -3.06636163660000  1.70495320940000
O -3.94708753300000  1.94136165880000  0.90167343080000
O -0.81546405190000 -1.62575946200000  3.87485620940000
O -6.09766572620000 -2.38512900680000  0.34951902920000
O -6.23513417680000  0.00028118590000  1.31942920700000
H -0.29927622430000  1.58179314330000  0.64266219230000
H -1.42269800830000  1.29308200290000  1.65544145210000
H -2.45812074220000 -1.44891417960000  0.54960391790000
H -1.36908071920000 -0.55020156420000 -0.14261947670000
H -1.30383511530000  0.02418784170000  3.59790428960000
H -2.52508103890000  0.19568999670000  2.60026122270000
H -4.67331540930000 -0.26846256010000  3.87280961120000
H -4.97169565320000  1.33123201040000  3.94221314330000
H -3.25106225710000 -4.50088284550000  0.35279787050000
H -3.13569079040000 -5.93584503900000  0.71423868180000
H -2.65872493130000 -1.60289998570000  4.44019178740000
H -3.93784760600000 -2.48385485500000  4.00908520000000
H -2.90188534260000  2.18982795500000  3.81622640100000
H -3.49219157850000  3.56388004460000  3.11145412500000
H -4.22477425270000 -4.08393131540000  2.16702346900000
H -5.27586926640000 -3.01109618070000  2.01013932010000
H -4.31416988760000 -2.53460159530000 -0.41921630250000
H -2.79490726540000 -2.44134964130000 -0.94611519320000
H -4.28477383410000 -0.32839244260000  1.57394002270000
H -3.84342124930000 -1.76759673730000  2.22198605020000
H -1.21313472170000 -2.50916467600000  0.89290128760000
H -1.90696158170000 -3.65408029800000  1.72405349410000
H -3.93919064760000  2.05642018860000  1.90551086580000
H -3.02502833060000  1.76359520810000  0.60093485850000
H  0.02220752290000 -1.92876472310000  4.29633896550000
H -1.04752525760000 -2.25731829290000  3.14755147860000
H -6.73809023440000 -2.81426174000000 -0.24262405650000
H -6.41436290980000 -1.45531868610000  0.59100564880000
H -5.98875871250000  0.19890424990000  2.25369516410000
H -5.85620548830000  0.74472101170000  0.82482025470000
45
Energy/monomer =  -0.208691  +-  0.00235131  eV
O  0.96750147270000  0.03700147220000  1.03001267760000
O -0.05402480790000 -0.82525462460000 -1.32048277850000
O -0.37332863320000  1.08704878310000  3.08781914410000
O -3.45355689220000  2.30727036450000  1.05614290640000
O -2.79793588140000 -3.50774283540000  1.30867444610000
O -3.19191564430000  0.84070172630000  3.52551339950000
O -0.96051586110000  3.11303854190000  1.62372635390000
O -4.32975272500000 -1.45289438330000  2.03854939340000
O -2.44397874450000 -2.06845062660000 -1.00331479220000
O -1.54200616350000 -0.86948404000000  1.39608385390000
O -1.19885007810000 -2.46585155620000  3.42317872030000
O -0.27567162800000  1.84616611520000 -0.78054007140000
O -1.29881190490000 -0.45219442980000  5.09547298660000
O -4.69608046500000 -0.52019559870000 -0.47227552520000
O -2.46205195630000  0.67373837050000 -0.65981243520000
H  0.89393646030000  0.64751725350000  1.81497881070000
H  0.10988535460000 -0.41022752020000  1.06653030080000
H  0.41162575480000 -0.60613653620000 -0.49973660480000
H  0.14957141050000 -0.12970907750000 -1.93682735430000
H -0.41509762330000  0.81308792610000  3.97660814260000
H -1.04621927100000  0.60717881320000  2.58116712350000
H -3.60305156110000  1.90634325870000  1.94977724240000
H -2.58117206700000  2.70228523400000  1.09646175220000
H -2.31192383550000 -3.02211417910000  0.57881649380000
H -2.57861829900000 -4.41235000580000  1.07204034580000
H -2.75616457320000  0.46749275030000  4.30885664260000
H -3.78051686550000  0.15791269490000  3.16614213480000
H -0.77094013790000  2.55529515130000  2.40746747170000
H -0.73157956150000  3.98475196590000  1.93710329220000
H -4.00965747260000 -2.38176692220000  1.78505557930000
H -4.75982681490000 -1.14565647840000  1.19729769260000
H -3.31730682640000 -1.59937198430000 -1.13564219410000
H -1.84762628720000 -1.48637607410000 -1.51840411710000
H -1.65603545060000 -0.56224761170000  0.42950329480000
H -2.44580514640000 -1.01445182550000  1.76264416710000
H -1.05656648560000 -1.81379270950000  2.65923482050000
H -1.76743015890000 -3.17669643940000  3.02364194110000
H -0.51094273360000  2.41426459090000 -0.00702443100000
H  0.41698427440000  1.35048098540000 -0.27795023810000
H -1.13378738200000 -0.45100299280000  6.02633401170000
H -1.16910377630000 -1.33294503350000  4.74269643100000
H -5.19442851370000  0.12799629120000 -0.92514487630000
H -3.76418138770000 -0.08492344990000 -0.42545506390000
H -2.96758598660000  1.32594600510000 -0.12289285890000
H -1.67566481350000  1.21881470090000 -0.88195958000000
45
Energy/monomer =  -0.257723  +-  0.00271393  eV
O  0.76635406420000  1.75881267470000  0.71033872980000
O -0.01036473490000 -0.32020038400000 -0.71668889300000
O -0.66468684380000  0.67026393290000  2.72216331700000
O -4.20511667240000  2.58839415110000  1.43555694330000
O -3.43144438890000 -3.00139592310000 -1.03966495620000
O -4.17020864710000  0.31751465420000  2.84983788260000
O -2.25474827300000  3.12373392320000  3.11452458870000
O -4.25036424810000 -0.89234590650000  0.37719274550000
O -2.23311002550000 -0.97888858820000 -2.11102168320000
O -2.14308508470000  1.03680736650000  0.48042970610000
O -1.51114732900000 -2.15680425100000  0.65014468120000
O -1.39556615520000  3.88971515710000  0.43612682430000
O -1.81877222310000 -1.53990475340000  3.39144806630000
O -4.10431799410000  0.93945697740000 -1.92309650550000
O -3.67427886230000  3.43259788290000 -0.99372185400000
H  0.39485791290000  1.27508311750000  1.51518658870000
H  1.74303234190000  1.85403078150000  0.82982020230000
H -0.79209271430000  0.27799617060000 -0.50293002560000
H  0.70756645510000  0.29018556760000 -0.41003797600000
H -0.97463577780000 -0.05087861920000  3.27534388320000
H -1.28551490650000  0.77799823710000  1.90586728110000
H -4.26874334180000  1.68899309220000  1.83116100700000
H -3.87327248500000  3.12054780460000  2.17031908240000
H -3.02113422240000 -2.25919348480000 -1.55723276960000
H -3.79420864060000 -3.56890768860000 -1.72467260350000
H -3.46076357780000 -0.25894324370000  3.17892182530000
H -4.50956747210000 -0.10579296240000  2.03958471710000
H -1.75849559450000  2.29055321940000  2.92460567740000
H -2.38538179740000  3.04718787930000  4.04737956660000
H -4.29944395250000 -1.78653000290000 -0.05417769730000
H -4.40887738340000 -0.20908489710000 -0.26771045140000
H -2.79221068100000 -0.14247099040000 -2.16315666240000
H -1.30294982530000 -0.72684933440000 -2.02166245070000
H -2.71882240710000  1.89066942070000  0.44973564470000
H -2.73858361980000  0.25106390000000  0.51459719720000
H -1.00785896580000 -1.45262514380000  0.16170971600000
H -1.98094131590000 -2.61984237470000 -0.05834092710000
H -1.62573950420000  4.06661953630000  1.37500224520000
H -0.76449815420000  3.16321796620000  0.50171336290000
H -1.53537862180000 -2.30704250080000  3.84775963770000
H -1.67735195460000 -1.73233886850000  2.38023757270000
H -4.72360812770000  0.90389114080000 -2.66619232700000
H -4.08710552740000  1.88742386090000 -1.65746424910000
H -4.05262659090000  3.42470291820000 -0.05104249590000
H -2.71929705180000  3.69557793600000 -0.87683535370000
45
Energy/monomer =  -0.24069  +-  0.00226442  eV
O  0.15884406040000  0.99681414770000  1.56763225900000
O -0.51788255350000 -0.47747508770000 -0.91061893860000
O -2.44775430630000  2.07622938900000  2.74127240230000
O -3.83965328310000  3.76608672860000 -0.25222442650000
O -3.89950681890000 -1.77050831020000 -1.99924430150000
O -5.42121106130000  1.71022498480000  0.38368545290000
O -2.61473775620000  4.54966884010000  1.99018693370000
O -4.03550319430000  0.75756162360000 -1.61625870790000
O -1.59660588420000 -1.16772973440000 -3.27065463300000
O -2.08256917650000  1.34169004120000  0.19495713550000
O -2.59189164450000 -1.76800282710000  0.35982517080000
O -0.40977636930000  3.40427933240000  0.24475704190000
O -3.99207948100000 -0.19007795790000  1.92401154340000
O -2.15592220140000  1.47712798250000 -3.76440221140000
O -1.90277907190000  3.13398329810000 -1.82375636860000
H -0.81437974910000  1.06283996460000  1.42791298480000
H  0.29776958020000  1.59442709050000  2.30984657670000
H -1.04177717090000  0.35684213230000 -0.68429740600000
H  0.30404746230000 -0.34955013930000 -0.38214056740000
H -3.09564841110000  1.41867713570000  3.14410919400000
H -2.38243126800000  1.89734176720000  1.79175513300000
H -4.58716068430000  3.34146771640000  0.01914390750000
H -3.34886085210000  4.00837013900000  0.57196570950000
H -3.01422416940000 -1.58142548620000 -2.45551014520000
H -4.35309382540000 -2.38870997850000 -2.60216803600000
H -5.12267039920000  1.08711285470000  1.05943934160000
H -5.08572598580000  1.30818186620000 -0.42485290500000
H -2.62340920970000  3.80259450270000  2.60936530020000
H -2.84071857000000  5.35381813170000  2.43955938930000
H -4.09112861510000 -0.18279274490000 -1.83771960670000
H -3.59158497660000  1.20236970630000 -2.36342400780000
H -1.73164337470000 -0.25554395870000 -3.57231733160000
H -0.86928943810000 -1.02084715150000 -2.60965867040000
H -1.68416852330000  2.20095833560000 -0.15500448270000
H -2.96984723320000  1.22549846880000 -0.06553094320000
H -1.78313660140000 -1.63498308580000 -0.17051729400000
H -3.18623378870000 -1.84328799040000 -0.47998557610000
H -0.82007426560000  3.98045680970000  0.92016432890000
H  0.02603982030000  2.68984854010000  0.77890586770000
H -4.28129509890000 -0.85033531780000  2.54390637550000
H -3.24868554610000 -0.59736651640000  1.40834800050000
H -1.86168712620000  1.89878391260000 -4.56613262400000
H -1.96918733040000  2.13159249350000 -3.03169145560000
H -2.78726704650000  3.44710910670000 -1.46844194350000
H -1.14363475290000  3.44384682980000 -1.27601186920000
45
Energy/monomer =  -0.235941  +-  0.00278885  eV
O -0.07487013700000  1.04953777030000  1.94512934560000
O -0.33088543880000 -0.17639013830000 -0.35858717420000
O -2.72428034410000  0.99844396180000  1.75833979140000
O -3.29272844260000  4.34056700600000 -0.97706682170000
O -2.90481234240000 -1.99489510510000 -3.37004458210000
O -5.05501104090000  2.39782802680000 -1.21747908570000
O -2.78506861580000  3.75237215560000  1.57707040870000
O -3.35844595060000  1.10436948490000 -2.99387257490000
O -0.82932244080000 -0.58564322130000 -2.92990406950000
O -2.11564471980000  1.54341932650000 -0.70998911990000
O -3.24410589570000 -0.97985681330000 -0.76693569130000
O -0.28195574120000  3.46965286310000  0.52207418790000
O -5.14339206250000  0.23406571000000  0.68917856370000
O -1.18619891430000  2.23437704340000 -3.98675342450000
O -0.92529729820000  3.72163675990000 -1.94117246490000
H -1.04079971080000  0.85764611380000  2.06573158130000
H  0.46188355280000  0.47349792260000  2.51007834870000
H -0.81741828730000  0.59004284730000 -0.73400759790000
H  0.04139080600000  0.25630743170000  0.45194871990000
H -3.64326738580000  0.59177856070000  1.82473802910000
H -2.52831939030000  0.94481055920000  0.76291030990000
H -3.95545046620000  3.64866839190000 -1.15235101170000
H -3.13543308780000  4.32647668270000  0.00433588260000
H -1.96291699830000 -1.58124572950000 -3.32817464900000
H -3.49012860320000 -1.53076908440000 -3.99628225260000
H -5.22808030090000  1.85378828730000 -0.45527926590000
H -4.54438780970000  1.73107338180000 -1.78820000360000
H -2.85696830610000  2.74788528340000  1.72008460520000
H -3.23518474550000  4.19404890350000  2.29822160920000
H -3.10117626200000  0.19492895220000 -2.83578972890000
H -2.72323920930000  1.52419548460000 -3.62905602830000
H -0.84792499420000  0.40339338570000 -3.15583670700000
H -0.33638795680000 -0.68749233210000 -2.08587738740000
H -1.77355691020000  2.48962477290000 -0.76501626030000
H -2.48445730850000  1.36331760760000 -1.61846244340000
H -2.28657050450000 -0.82625412720000 -0.72114776410000
H -3.47700159860000 -1.44199697500000 -1.59646548030000
H -1.08920322370000  3.94598951060000  0.92379458960000
H -0.08139548480000  2.67538640360000  1.03358986050000
H -6.03480895100000 -0.12704427330000  0.60348920360000
H -4.48181574670000 -0.32755343510000  0.20680176020000
H -1.26512628760000  2.77903946000000 -4.79645261070000
H -1.18407059610000  2.82456348640000 -3.20022486170000
H -1.73814658500000  4.22907614430000 -1.71820080050000
H -0.39426641940000  3.60305510610000 -1.04236355250000
45
Energy/monomer =  -0.262269  +-  0.0020373  eV
O  1.28931948480000  0.03017356270000  1.77449666670000
O  0.56123726530000 -1.47137868100000 -0.51951018060000
O -1.40798796140000  0.11599800910000  2.64025436700000
O -2.49611356920000  3.73352516660000  0.43843275260000
O -2.74198272780000 -1.95849456950000 -2.64306230660000
O -3.47681084270000  1.32316638450000  0.16180191060000
O -1.22077966180000  2.80446258500000  2.93997257280000
O -3.66011153970000  0.66399752830000 -2.44367578930000
O -0.06945066260000 -1.26538884890000 -3.13717084820000
O -0.94366175050000  0.71701388060000 -0.24772955860000
O -2.19441543510000 -2.10786566360000  0.00796331600000
O  0.56027564890000  2.73661667140000  0.63918336150000
O -3.81839981900000 -0.92653584480000  1.80037549560000
O -1.19187149680000  1.25428742800000 -2.95176459520000
O -0.67834947710000  3.46142603680000 -1.61208199370000
H  0.55428891390000 -0.10713213680000  2.46285603390000
H  1.31170655960000  0.98249381050000  1.72147551670000
H  0.14935606110000 -0.57754502680000 -0.40070692340000
H  0.94899304530000 -1.66802779170000  0.36232136310000
H -2.25235957790000 -0.39859360220000  2.56693969380000
H -0.92974209060000  0.20684596540000  1.79128848450000
H -3.05451078920000  2.93970758000000  0.27246921800000
H -2.36320681860000  3.64123830390000  1.43484049540000
H -1.78417888150000 -1.69177714960000 -3.00111825850000
H -3.10844324390000 -2.50529624210000 -3.37613540210000
H -3.82438001030000  0.63381115430000  0.74461571690000
H -3.70306005270000  1.04393311860000 -0.75756244200000
H -1.41402053980000  1.81461431100000  3.01353304760000
H -1.23688337420000  3.20463638780000  3.86156345810000
H -3.33005063740000 -0.26754606480000 -2.51737986200000
H -2.96071900900000  1.16618197220000 -2.92512131920000
H -0.50538928720000 -0.39532252440000 -3.23748047960000
H  0.41524737110000 -1.33029407070000 -2.23652518150000
H -0.40907953300000  1.44474299580000  0.14378661100000
H -1.87209659870000  0.77930042750000  0.16727692890000
H -1.22707139270000 -2.26498553060000 -0.07121118280000
H -2.55777338060000 -2.19416103450000 -0.91250622280000
H -0.03971020360000  3.02115375190000  1.37163141390000
H  0.28723289980000  3.02960061930000 -0.21804136040000
H -4.11682251660000 -1.51683478500000  2.50951694090000
H -3.28288705000000 -1.46153153710000  1.18074179080000
H -0.83163357890000  2.15239245820000 -3.05627763000000
H -1.11947779780000  1.04334425390000 -1.99050179600000
H -1.33898571000000  3.70667143950000 -0.94537594690000
H -0.27953733970000  4.24797894960000 -1.98799682410000
45
Energy/monomer =  -0.241544  +-  0.00232595  eV
O  0.42598146610000  0.33787269390000  1.32266329960000
O -1.17467910300000 -1.12768117050000 -0.96218263280000
O -0.99179042200000  2.69240313430000  1.83366555550000
O -1.19879385540000  5.37153382030000 -1.88483855760000
O -5.47670761670000 -0.20146192070000 -3.22914837540000
O -2.14268373460000  3.00603833100000 -1.05935651730000
O -0.03744902030000  4.62755809040000  0.61407438700000
O -3.94827030570000  2.15573135360000 -2.63001387450000
O -2.97867317050000 -0.91724533110000 -3.39316210930000
O -0.18030769390000  1.37752440550000 -1.12156703160000
O -3.50280885130000  0.35916397210000 -0.49516078730000
O  1.50044407040000  3.43972073670000 -1.38669700260000
O -3.71954623900000  2.39609823690000  1.07923571830000
O -1.43244345810000  1.35895172390000 -3.81594082500000
O -0.64178795170000  3.78047072730000 -4.16187216110000
H  1.38470696580000  0.21308176370000  1.47426618070000
H  0.17925441010000  0.44042820480000  0.40887970720000
H -1.01845753180000 -0.22520903670000 -1.22568790440000
H -0.62865305010000 -1.46296407730000 -0.25739676510000
H -1.95157506480000  2.48769565210000  1.71708374100000
H -0.61364291700000  1.80387982350000  1.80336783150000
H -1.92432539520000  4.67180690640000 -1.91247857690000
H -0.78123392860000  5.31025921160000 -1.01598894550000
H -4.56103375260000 -0.54686549140000 -3.50574599620000
H -6.06888518100000 -0.91506998820000 -3.19407498420000
H -2.54535523270000  3.24432734200000 -0.15531352040000
H -2.89753234480000  2.82201413330000 -1.58641829100000
H -0.28909068980000  3.77977089340000  0.94410326430000
H  0.16233940310000  5.22743943150000  1.35903293340000
H -4.65763759740000  1.54405476460000 -2.79569400740000
H -3.25779490440000  1.77092111360000 -3.19146557600000
H -2.43186116930000 -0.29996558310000 -3.84615180660000
H -2.42488656040000 -1.36864893740000 -2.74314524550000
H  0.57268965720000  1.93299513520000 -1.50195985390000
H -0.89656628680000  2.09939903140000 -1.04234533610000
H -2.70629763540000 -0.18597430650000 -0.52095217360000
H -3.68712086240000  0.51935181870000 -1.45909852300000
H  1.31917226100000  3.88565771500000 -0.51454018570000
H  1.22894744010000  3.97163486370000 -2.12820146600000
H -4.33360980210000  2.27482908040000  1.79270503250000
H -3.78695839620000  1.53240081390000  0.53042042820000
H -1.29740509430000  2.22242425840000 -4.24293293350000
H -1.03560155330000  1.31429243710000 -2.93706560050000
H -0.91744205080000  4.36361338990000 -3.39013757380000
H -0.40756219620000  4.42660227340000 -4.83340566760000
45
Energy/monomer =  -0.234852  +-  0.00253476  eV
O  1.28723588940000 -0.73845396710000 -0.58487757960000
O -1.47381643180000 -0.32202973040000 -0.43669268430000
O -1.42168606070000  1.76867400750000  1.23917039590000
O  0.04996550750000  3.95988430600000 -1.25871260730000
O -5.49026705190000 -1.92085783190000 -1.32170606850000
O -2.66208194020000  3.63574587370000 -0.51773572650000
O  1.15613010000000  2.82319029010000  1.21407957120000
O -4.12953772520000  1.50273760070000 -1.25449761930000
O -3.67505061570000 -0.51083893260000 -2.75923270970000
O  0.86081393550000  1.44781247490000 -2.13277604840000
O -4.00300445030000 -0.86343110910000  0.54160340220000
O  2.97135964560000  2.54530087950000 -0.70753564280000
O -3.44429664150000  0.67322291200000  2.64806121240000
O -1.17653325380000  0.10264918790000 -3.37747181590000
O -2.02918141200000  2.56268272060000 -2.88436904560000
H  2.19423579440000 -0.94979220050000 -0.31476927600000
H  1.34367670140000  0.02236428930000 -1.18516160010000
H -1.36228320210000 -0.14713926230000 -1.40569460550000
H -0.63467109310000 -0.87976538100000 -0.36774562320000
H -2.18625410730000  1.60723583310000  1.83203104040000
H -1.46560947490000  1.00212626260000  0.66079368820000
H -0.89756823100000  4.17786354410000 -1.03020358880000
H  0.47482712920000  3.79537155770000 -0.37053342850000
H -4.97232067480000 -1.58686664740000 -2.13607485500000
H -5.91325315290000 -2.75315108000000 -1.54130600610000
H -2.44551705460000  3.16218654790000  0.34969660870000
H -3.38259990930000  3.05611346660000 -0.89654454700000
H  0.28316356430000  2.40164376910000  1.19203339850000
H  1.15372049500000  3.42563919580000  1.95640137850000
H -4.34904811580000  0.91070852750000 -0.52811613700000
H -4.26376327410000  0.93738463940000 -2.05834260070000
H -2.79597777100000 -0.55163899420000 -3.21845069860000
H -3.35828076390000 -0.27472344380000 -1.80106680840000
H  1.76616467630000  1.68686824680000 -1.80316608850000
H  0.35961798820000  2.20235434240000 -1.80470195840000
H -3.06983748620000 -0.99381294130000  0.20017354070000
H -4.54947934120000 -1.39707667180000  0.00178899400000
H  2.50472099660000  2.81494797940000  0.15888437120000
H  3.87779386080000  2.70827651160000 -0.48206672400000
H -3.38718669080000  0.20262967540000  3.51335006600000
H -3.92531131850000  0.11495902200000  2.01773012010000
H -1.63340004560000  0.97124079870000 -3.44520595450000
H -0.21185123250000  0.36529444430000 -3.15510388930000
H -1.36724024650000  3.23423647060000 -3.12028982510000
H -2.26454516750000  2.85032088110000 -1.96318089240000
45
Energy/monomer =  -0.220732  +-  0.00234363  eV
O  0.97345241470000 -1.57966789190000 -1.95179804380000
O -0.07677532500000  0.54679540140000 -0.08727691690000
O  0.97612787910000  2.74071774780000  1.25150609210000
O  1.74377673330000  2.07572243720000 -1.56964780680000
O -2.69904371090000 -1.17478970630000  1.23113864270000
O -0.50869330310000  3.65935216980000 -0.99107774240000
O  3.24586697230000  1.89165025360000  0.79511510540000
O -2.54467603640000  2.08674254000000 -0.02117188890000
O -1.72257556940000 -1.54860844070000 -1.08491050170000
O  0.97421799400000  0.55652522390000 -3.52894620570000
O -1.57043418780000  0.95716481970000  2.39973381790000
O  2.34562042380000 -0.66015422890000 -0.03464113460000
O -0.61332540900000  3.28868027910000  3.27585258500000
O -1.66830759310000  0.92899213680000 -2.70318486150000
O -2.57093558000000  3.71718170330000 -2.61794552190000
H  1.65967388240000 -1.22964457780000 -1.34410552460000
H  0.90738930060000 -0.89457013890000 -2.66133257700000
H  0.74610918580000  0.60356825640000 -0.65001056070000
H -0.44101486130000 -0.23726156900000 -0.47476402640000
H  0.53967803660000  2.98409749690000  2.14301126980000
H  0.36022825910000  2.15281745860000  0.77273316230000
H  1.04565392480000  2.76288006870000 -1.29378396470000
H  2.40411280380000  1.92849637410000 -0.86811638540000
H -2.47865663410000 -1.28641753250000  0.28908116970000
H -3.49557736650000 -1.74985685650000  1.41208568110000
H -0.48276310000000  4.16083105620000 -0.19054620030000
H -1.16898680110000  3.00075952070000 -0.89350857400000
H  2.34756067960000  2.24332687850000  1.08846142970000
H  3.84021846960000  2.64317888000000  0.94828189490000
H -2.42800212840000  2.17536915800000  0.97445109080000
H -2.02217519210000  1.29665024660000 -0.30913647250000
H -1.95124766310000 -0.86322075050000 -1.79366833060000
H -0.82240527070000 -1.90888663250000 -1.38690591810000
H  1.37887869140000  0.96109016910000 -4.32032192530000
H  1.33548331110000  1.05985073340000 -2.79291745130000
H -0.82507182900000  0.78042544960000  1.77520624870000
H -2.05179589420000  0.12361482740000  2.17171680650000
H  2.83772105130000  0.05811278170000  0.45677397040000
H  1.60793886420000 -0.96728499090000  0.51352037650000
H -0.92082437550000  3.72009889710000  4.08402217680000
H -0.96154400240000  2.36607531870000  3.12450779590000
H -1.99167014380000  1.82805578400000 -2.82093628250000
H -0.93890614910000  0.98527426020000 -3.31763041060000
H -1.85912186950000  4.20200135870000 -2.09601815900000
H -2.99210808980000  3.24978165570000 -1.86305976120000
45
Energy/monomer =  -0.241506  +-  0.0025736  eV
O  0.62972982710000 -2.74702413990000 -1.37467578020000
O -0.46396550310000 -0.31173911160000  0.01024492160000
O -0.20078336700000  2.35366674010000 -0.25103916700000
O  0.71858424390000  0.68286469580000 -3.64893275620000
O -2.78770816210000 -3.33920944590000  1.27559009090000
O -2.62790255450000  1.71983883920000 -1.68850573130000
O  1.83819716220000  1.71206308400000 -1.39324358780000
O -3.96291684770000 -0.51806113260000 -0.71069530700000
O -2.04466994170000 -2.69081954620000 -1.15524249870000
O  1.52683925190000 -1.98514703460000 -3.91391173760000
O -2.50803484430000 -0.65817548770000  1.74270090240000
O  2.07134499000000 -0.46472204600000 -0.12391775050000
O -2.49473719130000  1.94564987660000  1.06344945850000
O -1.56981099800000 -0.58920338400000 -2.85970720290000
O -1.17644685300000  2.73519596680000 -3.80506105550000
H  1.19468909920000 -2.12232601660000 -0.91327020390000
H  0.83422797070000 -2.53870483110000 -2.33139513800000
H  0.50631218030000 -0.48556338340000  0.13974424120000
H -0.73853517070000 -0.96174572650000 -0.65668731840000
H -0.88969756600000  2.67707143110000  0.35339066050000
H -0.30805048470000  1.34422844570000 -0.19923425840000
H  0.22497374200000  1.53942897440000 -3.84869459800000
H  1.16556331650000  0.76354048090000 -2.80629171070000
H -2.48772392420000 -3.20071414840000  0.32033290080000
H -3.68524603870000 -3.72055615990000  1.29175894790000
H -2.01263500510000  1.70877457930000 -0.93163591100000
H -3.38787101870000  1.09801611900000 -1.58843963290000
H  0.92793853310000  2.11413519230000 -1.08546945000000
H  2.11024969270000  2.40341044020000 -2.02486032360000
H -3.60897180610000 -0.50146727150000  0.24891013380000
H -3.74134989450000 -1.41259160800000 -1.06612799300000
H -2.07877717550000 -1.91331259910000 -1.76632308070000
H -1.15355323590000 -3.09115448300000 -1.33324226490000
H  1.21041573710000 -2.53707493320000 -4.60234886140000
H  1.23740903650000 -1.04756965460000 -4.14045590660000
H -1.62982184830000 -0.44226716560000  1.26461589850000
H -2.58883763990000 -1.60836182010000  1.81527523480000
H  2.21181053750000  0.47075786110000 -0.45991449910000
H  2.73958618860000 -0.47658505330000  0.59052027050000
H -3.43641522160000  2.22181831350000  0.81033134030000
H -2.59036655090000  1.02186840110000  1.44282841040000
H -1.99509213170000  0.16940086620000 -2.42302534320000
H -0.68729100610000 -0.23532302570000 -3.17772436860000
H -1.82673942330000  2.46362398650000 -3.14104398110000
H -1.70363257220000  3.08844710160000 -4.52546270780000
45
Energy/monomer =  -0.202702  +-  0.00241714  eV
O  1.26061077140000 -1.05695612200000  0.56910093340000
O -0.58706350140000  1.91959572720000  0.32568840120000
O  0.88924899260000  3.50202801490000 -1.65557513990000
O  1.22357896720000  1.12999808550000 -2.69785846980000
O -3.78935068770000  0.92803568200000  1.44415340530000
O -2.16604237510000  2.91771590990000 -2.89288420910000
O  3.60042652900000  3.87614446510000 -0.84798023230000
O -3.18580157920000  0.67185640870000 -1.30870090650000
O -2.03274805350000 -0.82476587870000  1.01194961820000
O  2.97402564370000 -0.85547148400000 -1.72255478760000
O -2.78872451360000  3.30801125940000  1.08052125400000
O  2.20176472550000  1.51192889820000  0.05093239690000
O -1.80668331550000  4.77238252620000 -0.81484595630000
O -0.87555529150000 -0.73181095380000 -1.63813717070000
O -1.18381288340000  0.86513030520000 -3.88900266470000
H  1.58544594320000 -0.10755509870000  0.62976773030000
H  1.84882507590000 -1.41835575280000 -0.12073609570000
H  0.32434208390000  1.49167191180000  0.42329612060000
H -0.93927341190000  1.28278793880000 -0.34426801600000
H  0.23249129600000  4.24088978050000 -1.57686482730000
H  0.60085157310000  2.87223962920000 -0.97608627700000
H  0.53921247170000  1.13920161580000 -3.40617766900000
H  1.21430715950000  2.11227402670000 -2.59230890800000
H -2.96582159510000  0.32862032470000  1.34942818430000
H -4.39515679490000  0.37332889660000  1.91277728460000
H -2.11447283620000  3.71527065610000 -2.32646701920000
H -2.88981394750000  2.42179442230000 -2.35255352380000
H  2.80791942030000  4.04421390480000 -1.42155896510000
H  4.38599113540000  3.94431228360000 -1.41980887340000
H -3.43276901010000  0.77348441400000 -0.35651685250000
H -2.54627009320000 -0.09871305910000 -1.34960625270000
H -1.67505837120000 -0.98143541650000  0.14583398890000
H -1.23107901470000 -0.73005193210000  1.54304727860000
H  3.38026956520000 -1.38589552850000 -2.41424054230000
H  2.34354031660000 -0.38051728070000 -2.24575926030000
H -1.89356231940000  3.06738401330000  0.81650003280000
H -3.16458896610000  2.52961549190000  1.44374457820000
H  2.57015890790000  2.33670631770000 -0.24383262790000
H  2.56848766080000  0.84821697490000 -0.48222863080000
H -1.68862910170000  5.48426697710000 -0.11753920830000
H -2.43104907180000  4.16620776150000 -0.26564026130000
H -0.93368550730000 -0.13131496250000 -2.47499184710000
H  0.08253031770000 -1.03738718670000 -1.71183332120000
H -1.53525857890000  1.71768212470000 -3.48220570310000
H -1.62696436510000  0.70104506630000 -4.77192968740000
45
Energy/monomer =  -0.248023  +-  0.00207156  eV
O  0.43664475290000  0.94532187860000  1.76153801890000
O -0.96842475840000  2.26014619400000 -0.22613589030000
O  0.59200488870000  2.62484282360000 -2.21799272630000
O  0.16454808410000 -1.46510626570000 -2.28520392330000
O -4.71576203350000  1.47453307740000  1.71796613670000
O -1.36536930680000  0.59861814130000 -2.51022433580000
O  2.21971200260000  0.45748440800000 -2.05158141520000
O -4.36940549360000  1.97599966860000 -0.95847498180000
O -2.50175128490000  0.06607322730000  0.98784576500000
O  0.52663694260000 -3.40511884170000 -0.43207146500000
O -2.57627561780000  3.59631702360000 -2.10657446720000
O  1.33423374910000 -0.91361952870000  0.24934269590000
O -1.42022956960000  2.90134950850000 -4.23734913040000
O -2.17737754300000 -1.68469342500000 -0.95446460420000
O -4.01588664020000 -0.15128415190000 -2.67891822460000
H  0.88128190400000  0.30060409570000  1.19057276290000
H  0.27062262560000  0.54192391390000  2.59865535730000
H -0.48672188890000  2.11197994690000  0.63875446690000
H -1.79600060510000  1.69049869420000 -0.05549673350000
H  0.06026511090000  2.59279375480000 -3.01560728780000
H  0.04152605370000  2.64166504680000 -1.41860679370000
H -0.45012758730000 -0.70698577730000 -2.46444732470000
H  1.04600172550000 -0.99107420430000 -2.35220866950000
H -4.04774018960000  0.73746744920000  1.51659432400000
H -5.45598760540000  1.19495881590000  2.21103602200000
H -1.12931543040000  1.17214616810000 -3.27848557520000
H -1.09639658600000  1.18203981220000 -1.74611297590000
H  1.79941075000000  1.32091555700000 -2.10626333540000
H  3.13385243550000  0.55549641150000 -1.76798262850000
H -4.67354214240000  2.05570247580000 -0.02355608830000
H -4.50681104920000  1.02129082400000 -1.25143258010000
H -2.38985555540000 -0.65914977420000  0.32549314830000
H -1.67271442260000  0.08030801410000  1.49384449580000
H -0.33360229010000 -3.84344682550000 -0.30331559010000
H  0.46776211710000 -2.85397390470000 -1.23459651930000
H -1.93243252050000  3.37763623310000 -1.40009619750000
H -3.35423390210000  3.07382770250000 -1.77239138600000
H  1.47273170120000 -0.53476678350000 -0.65473564010000
H  1.18447577680000 -1.88491260810000  0.20636322820000
H -1.01090752800000  3.70364954420000 -4.51429999770000
H -2.16135496480000  3.20799198880000 -3.57416169970000
H -2.85681512770000 -1.26951341490000 -1.55772425020000
H -1.32418843490000 -1.66763300610000 -1.33046775120000
H -3.08779721190000  0.19379767650000 -2.79636009580000
H -4.24971833160000 -0.71449707250000 -3.42033364640000
45
Energy/monomer =  -0.117947  +-  0.00282566  eV
O  2.09383555890000 -0.10676121520000 -0.74889779240000
O  0.02540595470000  1.99856013500000 -0.21920613770000
O -0.62472560220000 -0.29546489550000 -1.29948206110000
O -1.41889627740000  4.17608192910000  1.98787526920000
O  3.43646671710000  3.01926762610000 -1.72677417450000
O -2.41369361560000  2.05161224960000  0.60391514670000
O  0.50173816100000  4.71736223240000  0.00933426160000
O  1.21544223220000 -0.03957339910000  1.61841014980000
O  2.40393664150000  2.09823966150000  2.89225707290000
O  1.04321741670000  3.87514274050000 -2.35803749700000
O  0.06605052690000  2.28900398110000  2.64019416900000
O  2.69566404760000  2.13216881810000  0.52660537600000
O  3.15623638590000  0.62128811800000 -3.10500584310000
O  0.59452291070000  1.34685864480000 -2.82318627530000
O -1.23128445210000  0.02231053830000  1.30512696430000
H  1.99102612860000 -0.31666821070000  0.23316713700000
H  1.12420482730000  0.12420621460000 -0.99961777430000
H -0.53306585180000  1.37442114960000  0.26439702740000
H  0.91426620510000  1.85926538470000  0.14919430460000
H -0.18808589770000  0.55686904920000 -1.67780550650000
H -0.76227965850000 -0.83368699510000 -2.06059512940000
H -0.84496515530000  3.42395856180000  2.23491699370000
H -1.93090110740000  4.40454086730000  2.77795398980000
H  3.56156087610000  2.32586319640000 -2.42297787860000
H  2.59700717360000  3.45497032620000 -2.02274410300000
H -2.31174827190000  2.84821035170000  1.16069427260000
H -1.67690926500000  2.05082668410000 -0.09704747790000
H -0.14375582160000  4.76337629280000  0.79267196790000
H  0.44328016120000  3.73205982760000  0.02205961520000
H  0.28309532510000 -0.37873809000000  1.71947928370000
H  1.51957097000000  0.31350739410000  2.45131523240000
H  2.50827522650000  2.29494280320000  1.93191526560000
H  3.19875436990000  1.63729041780000  3.19766876480000
H  0.72188320360000  4.45089147700000 -1.58068673250000
H  0.85062869910000  4.41653321230000 -3.14901267180000
H  0.97050959900000  2.36718377050000  3.02968120410000
H -0.04193704110000  1.35907595890000  2.33700974100000
H  2.97967944810000  2.62132765390000 -0.29939245550000
H  2.54924644080000  1.24970580400000  0.19102777610000
H  3.47502901200000 -0.08400882850000 -3.64127093910000
H  2.81623165860000  0.21139617960000 -2.26208758000000
H  1.51288887050000  1.16733658990000 -3.20716708460000
H  0.64496735620000  2.30474050960000 -2.53292804560000
H -1.96699626130000  0.69353753860000  1.40782558210000
H -1.30456472510000 -0.38251530280000  0.40850985490000
45
Energy/monomer =  -0.0888467  +-  0.00239673  eV
O -0.10116005230000 -1.54037756860000  0.96338642550000
O -0.11375548510000  1.01247430350000  2.20494407100000
O -1.83260943370000 -0.09166427890000 -0.35176465280000
O -1.04978597200000  4.94657831660000  3.80640918390000
O  2.40717982850000  2.37155454190000  3.10864094470000
O -2.11971959280000  2.39816530750000  0.71985862290000
O -0.05734437370000  3.69460197430000  1.81831598530000
O -1.90768366170000 -0.86575462190000  2.67698386140000
O -0.28571134050000  0.27598042660000  4.69220369490000
O  1.83615657230000  1.80858547820000  0.65420814200000
O  0.28800203820000  2.85919536700000  4.39308213160000
O  2.14289679460000 -1.28518963650000  4.37442531270000
O  2.24966942940000 -0.66462674240000  1.67671505010000
O  0.66758253060000  0.01997875130000 -1.02655569540000
O -3.87457928340000  0.38828361350000  1.19380391510000
H -0.71387083660000 -2.20149197410000  1.25706063050000
H -0.55552871510000 -0.65509022620000  0.72900540510000
H -0.35130369980000  0.75677089650000  3.13084345020000
H  0.84480144950000  0.84375082980000  2.14866936230000
H -2.60897351980000 -0.35707066530000  0.16679930170000
H -1.84606592500000  0.88794339880000 -0.39785284250000
H -0.61894224950000  4.01147809810000  4.04660148800000
H -1.05029535810000  5.38059587970000  4.64750706580000
H  3.36667553720000  2.21119340850000  3.26555235120000
H  2.28333328820000  2.34779842980000  2.13293115760000
H -1.67978554350000  3.33037961880000  0.64699830920000
H -1.58913086390000  1.87893118030000  1.42204160260000
H -0.28282099190000  4.43551174660000  2.44433971750000
H -0.10081212820000  2.88492183070000  2.28292697160000
H -2.62681466460000 -0.67979145690000  2.05992823220000
H -1.08692169380000 -0.54464053290000  2.21731864250000
H  0.49765335040000 -0.39522855820000  4.74449845670000
H -1.08658503930000 -0.28658146720000  4.60059950960000
H  1.19033428680000  2.52117159570000  1.03757239270000
H  1.38926902410000  1.52894427320000 -0.21063605390000
H  0.03138163890000  1.93349691100000  4.54479207460000
H  1.10753380990000  2.90701652940000  3.88662958280000
H  2.85168009920000 -1.00009434580000  4.98672951810000
H  2.51662271600000 -1.02519066780000  3.51097889870000
H  2.44188522730000 -0.05718209690000  0.94258477580000
H  1.47969935100000 -1.11141958240000  1.28717641090000
H -0.28097921810000  0.30388367090000 -1.11735885370000
H  0.68663220670000 -0.78588665310000 -0.40283346470000
H -3.58414882090000  1.36126010170000  1.21738724920000
H -4.73660161550000  0.41310219490000  0.81459439660000
45
Energy/monomer =  -0.137369  +-  0.00288016  eV
O  0.59405152020000 -1.28778264730000  1.31602305580000
O -0.04203917260000  1.08186208440000  2.41237152760000
O  0.02426545230000  1.40081837730000 -0.38245668440000
O -1.00140712370000  3.86868567770000  2.75782779170000
O  2.06645510830000  2.74313426830000  4.38091420410000
O -2.36064367360000  0.97957592780000  1.04981178910000
O -2.08153749790000  3.44476981660000  0.39740599470000
O -1.95910666920000 -1.31922270480000  2.06202303230000
O -1.26343594190000  0.17168566260000  4.41369580310000
O  1.48909447660000  3.03194034770000  1.77920594890000
O -0.56366247980000  2.57206764180000  4.86941939380000
O  1.36612588470000  0.15647888850000  4.55718169590000
O  2.47801549760000  0.45772926810000  2.13983224740000
O  2.77174397980000  1.80601166420000 -0.14379405460000
O -2.93908343500000  1.86782947240000  3.28592143200000
H -0.24887002460000 -1.65709863540000  1.61229465510000
H  0.55720835150000 -0.34113409150000  1.71518194150000
H -0.90487407240000  1.31746171170000  2.69070151050000
H  0.46686826930000  0.95854018480000  3.26639392780000
H -0.14993414280000  0.69015656370000  0.27884388770000
H -0.45546928810000  2.16295842260000 -0.09253932290000
H -0.73948051310000  3.34986570900000  3.59194293810000
H -0.17751935860000  3.90453280680000  2.19932025180000
H  2.77834105650000  3.33229752700000  4.49414261960000
H  2.07128116360000  2.59650642960000  3.40013283710000
H -2.81722912340000  1.49227053990000  1.77282523610000
H -2.37156258400000  1.66882326820000  0.32945269320000
H -1.92585014960000  3.77689540710000  1.27726810400000
H -2.78808953920000  4.01528804620000  0.04269788680000
H -2.05667041200000 -0.36144377980000  1.77804343700000
H -2.88076782110000 -1.53593318230000  2.15056256060000
H -0.42708046250000 -0.11989987380000  4.87756713540000
H -1.52704958570000 -0.48910861190000  3.72427060770000
H  0.72450990600000  2.36082157130000  1.78973318310000
H  2.00262368760000  2.97464159410000  0.95180090520000
H -0.81515863610000  1.64936575200000  4.89556092910000
H  0.42755453500000  2.59532309520000  4.91592013350000
H  1.89633900530000  0.84022461950000  5.06168123030000
H  1.79055291670000  0.16715465340000  3.69427485300000
H  2.75868595100000  0.95445951160000  1.31278477520000
H  2.15376945090000 -0.37626372810000  1.86720725410000
H  1.81786809250000  1.65553270310000 -0.33024312850000
H  3.21496148080000  1.67408356470000 -1.02100850890000
H -2.71171099800000  1.31913193270000  4.08193868210000
H -2.35684518810000  2.68711397170000  3.24748328700000
45
Energy/monomer =  -0.0894585  +-  0.00337865  eV
O  0.38324943660000 -1.35708450230000  1.55282195490000
O -0.93363040870000  0.84906178340000  1.73173558180000
O -0.00471080540000  2.49935153240000  0.02535090730000
O -2.01845617990000  3.40186995400000  1.92716373930000
O -0.37240674870000  2.52285713920000  4.82356795920000
O -1.14121658860000 -0.30053817600000 -0.68711724750000
O -2.62874521660000  1.97734548320000 -0.26101470050000
O -2.55165720710000 -1.58958561340000  0.96145633670000
O -2.24753488780000 -1.06382001520000  3.41639000720000
O  0.67709848170000  3.11166838720000  2.49186778090000
O -2.71333198660000  1.48339711430000  4.01528878430000
O  0.21634331130000  0.10367994730000  4.08859796680000
O  1.62830220400000  0.87613371010000  1.95563877440000
O  1.77282898330000  0.32145840280000 -0.63225719560000
O -3.88173287430000  0.86381042500000  1.76822302600000
H -0.28548916940000 -1.82613265440000  1.99007024700000
H -0.06804496900000 -0.48919587680000  1.36353851120000
H -1.77605520290000  1.28300114140000  1.54627305310000
H -0.83274674280000  0.45489946200000  2.61042596900000
H -0.19201566810000  1.81096382750000  0.79135072340000
H -0.81373001330000  2.81190648080000 -0.38017485330000
H -2.51169813470000  3.06378279610000  2.68295415040000
H -1.13638319770000  3.20404578060000  2.18017755730000
H  0.22364444220000  2.91900184490000  5.42317657400000
H -0.11109321570000  2.86735120570000  3.90597459390000
H -1.38618065620000  0.61613055070000 -0.43617570190000
H -0.83873738820000 -0.16093130900000 -1.62346666770000
H -2.64935264490000  2.46847159910000  0.55543520390000
H -3.39386695840000  1.34283315380000 -0.06536491110000
H -1.76074919140000 -1.24581145660000  0.42033263530000
H -2.71826561570000 -2.41625616700000  0.49304809180000
H -1.39252301360000 -1.22253783020000  3.91580505320000
H -2.13451122620000 -1.38587086590000  2.48443952040000
H  1.04533640130000  2.18437702750000  2.38565502480000
H  0.87430298340000  3.62221333020000  1.72810025960000
H -2.72457926340000  0.52637863620000  4.21682836470000
H -1.93535445600000  1.75338567400000  4.58416200720000
H  0.02841446290000  0.87359454180000  4.69752860440000
H  0.89695133780000  0.44813124550000  3.46194964990000
H  2.22461915200000  0.99338660900000  1.14228234880000
H  1.25570267380000 -0.09801416250000  1.85734901610000
H  1.28851475720000  1.15551404530000 -0.76623621930000
H  1.06632371130000 -0.35128609110000 -0.39205427420000
H -3.55531445550000 -0.04779757450000  1.56800219530000
H -3.47837605790000  1.11165506040000  2.64989218240000
45
Energy/monomer =  -0.0807653  +-  0.00211643  eV
O  0.72167983560000 -1.59267519060000  0.21932501980000
O -1.66626577270000 -0.27545660100000  1.32310110090000
O -3.18088848630000  1.57994028450000  0.25105016610000
O -4.35286162560000  0.62853880990000  2.58627752740000
O -1.60360200640000  1.09125387720000  3.62674846000000
O -3.09728511440000 -1.78039585030000 -1.32097793990000
O -4.41500413380000 -1.03626378830000  0.74871018570000
O -1.70828780360000 -2.82570233490000  0.66744190580000
O -0.53646451130000 -2.34035447960000  3.10322944440000
O -1.09232158630000  2.35741463220000  1.62302918170000
O -2.69031663100000 -1.18999808790000  3.87636401270000
O  0.73208766390000 -0.00338823050000  2.36140837090000
O  0.67607562230000  1.36414877660000  0.01373712850000
O -1.34488802670000  0.30267519800000 -1.14643675870000
O -3.63738667170000 -2.96658733860000  2.33068450580000
H  0.05333557110000 -2.32925859370000  0.35536560420000
H  0.83663551920000 -1.05472123100000  1.06127160710000
H -2.37088379430000 -0.96743790180000  1.08665381440000
H -0.92471729870000 -0.39312816350000  0.68417351720000
H -2.55786380510000  0.82376301730000  0.60649121270000
H -4.04139178870000  1.38930460910000  0.68646139080000
H -3.88728551150000  1.47557693090000  2.72120734900000
H -3.78389633370000  0.01452459560000  3.11230925980000
H -1.54428370810000  2.07116967640000  3.50133752170000
H -1.53419824340000  0.69916119750000  2.72975728070000
H -3.69383613090000 -1.98688699700000 -2.08425997730000
H -3.73077736060000 -1.50883036170000 -0.65091365090000
H -4.74288877740000 -0.40962249900000  1.48077439660000
H -4.16949839880000 -1.80017698120000  1.30570086490000
H -1.92841068830000 -2.57182464620000 -0.24896235510000
H -2.44114623850000 -3.32267322070000  1.04751310260000
H  0.19859894580000 -1.64765400180000  3.05166476320000
H -0.86191696710000 -2.33629321330000  2.15273108670000
H -0.47155576020000  2.03429414070000  0.97151533900000
H -1.96901927300000  2.32086177170000  1.13881287250000
H -1.95664516250000 -1.61663866820000  3.38077478150000
H -2.35337716500000 -0.27320477080000  4.01597735550000
H  0.01196286250000  0.42237340280000  2.86655588250000
H  0.90686078040000  0.58619102710000  1.58746477050000
H  1.24905149040000  1.73253836400000 -0.66381620370000
H  0.05959755720000  0.80724182580000 -0.52864287790000
H -2.17160675560000  0.82207160850000 -0.81147482160000
H -1.67275155480000 -0.60784187590000 -1.34260676340000
H -3.45713339730000 -2.30635553110000  3.09233596570000
H -4.38797207500000 -3.47537478630000  2.61224477490000
45
Energy/monomer =  -0.111565  +-  0.00226708  eV
O  0.55831455370000 -0.75820421510000  1.26795636690000
O -2.46243897110000  0.39245761070000  1.69698685730000
O -5.78123774530000  1.12366495320000  2.11996388170000
O -3.81527532780000  0.65479318550000  4.17361220960000
O -2.19117121640000  2.53730135150000  3.62461661380000
O -2.80804325260000 -0.41018694400000 -0.75436713780000
O -4.68201261090000 -1.15663099290000  0.90061477600000
O -1.62618841590000 -2.05512606460000  1.04153555470000
O -0.52568244590000 -0.16227287380000  3.46626133990000
O -3.61897156910000  2.83121334650000  1.52185070340000
O -2.69039729250000 -1.60307806500000  3.88107002360000
O  0.19177107470000  2.30544659070000  2.33181967530000
O -0.73516869120000  1.33289509880000  0.04950522990000
O -2.94037866560000  2.16529946390000 -1.05542991980000
O -3.75527033560000 -3.02382798670000  2.29028517070000
H -0.21287355220000 -1.39630465730000  1.46276017650000
H  1.01609086520000 -1.06293736700000  0.51719832990000
H -2.20769497470000 -0.29553863210000  2.41417983630000
H -2.91772484440000  1.21660521410000  2.04999262570000
H -5.33141828770000  0.27891266280000  1.86581148430000
H -6.71948950900000  1.10007534190000  1.82395827580000
H -3.11728801890000  1.34027267460000  4.28259559930000
H -4.54610749780000  0.96835824740000  3.65060995630000
H -1.27053522310000  2.68726936960000  3.38181587670000
H -2.64665907880000  3.04329254370000  2.83877346390000
H -3.69242511400000 -0.75165856240000 -0.43649840760000
H -2.40874100770000  0.11609532420000 -0.04917111640000
H -3.78773714560000 -0.81231926870000  1.07686492240000
H -4.83782390320000 -1.95758973590000  1.44475270900000
H -1.97698737880000 -1.81263100580000  0.14843885780000
H -2.43211857440000 -2.47177272620000  1.39138779230000
H -0.92173703960000  0.76961529640000  3.22914387860000
H  0.10540984450000 -0.24175947380000  2.71094159990000
H -3.24492847840000  2.65890619780000  0.60498785700000
H -4.54582165070000  2.37566381510000  1.64381589660000
H -1.79526443130000 -1.21617886850000  3.92080892990000
H -3.27166110260000 -0.81241699800000  4.12477388020000
H  0.78064488510000  3.08756607250000  2.38702617920000
H  0.01205549830000  2.07094828680000  1.38915661570000
H -0.34818424700000  0.47360086510000  0.33225069810000
H -1.57812114930000  1.22076347300000  0.49421221060000
H -1.96270855860000  2.20322835780000 -1.12185421570000
H -3.24655238670000  1.24615934130000 -1.13186721720000
H -3.43983619310000 -2.51787269170000  3.15892712440000
H -3.87591713780000 -3.97706566080000  2.47291746630000
45
Energy/monomer =  -0.169948  +-  0.00220801  eV
O -0.25400380710000 -0.92613653580000  0.16240150370000
O -2.21794636620000 -0.38642001980000  1.64410985710000
O -5.54442350350000  0.66969701390000  2.40653351710000
O -3.75250988130000 -0.46669294910000  3.93407099750000
O -1.71216222070000  1.20524696790000  3.65212881990000
O -4.48458395120000 -0.43254871020000 -1.00261307730000
O -4.76225048800000 -1.56604972070000  1.42032030080000
O -2.67201706920000 -2.17963749000000 -0.26729797930000
O -0.10301949330000 -1.55424613390000  3.06750214270000
O -3.53647574020000  2.30507235060000  2.21446440910000
O -2.46167364960000 -2.65752837380000  3.13381932020000
O  0.75816288820000  1.12889301440000  2.56995562040000
O -0.51227459530000  1.55238885180000  0.39503436070000
O -3.14165529530000  1.77675745990000 -0.42419057330000
O -3.46346981360000 -4.17265769490000  1.43129187470000
H -0.90735226170000 -1.56662643590000 -0.21795270350000
H  0.00123337800000 -1.34737220980000  1.03798044580000
H -1.40558373500000 -0.23882538040000  1.11392756000000
H -2.12367763360000  0.16641813660000  2.51198827160000
H -5.39238868580000 -0.25258929610000  2.21353324130000
H -6.47305326080000  0.74288073470000  2.53169369100000
H -2.90932574410000  0.06886428110000  3.97726187930000
H -4.52529174820000  0.07596882190000  3.74929138290000
H -0.78201753670000  1.35975126750000  3.54639158360000
H -2.19972092040000  1.99876904110000  3.32175165220000
H -3.77505788580000 -1.12861372320000 -1.25419778050000
H -4.65695524600000 -0.63541784230000 -0.06921498120000
H -3.86828072930000 -1.58062598800000  1.80592574130000
H -4.99003245690000 -2.48742114200000  1.31764919030000
H -2.75081701840000 -3.03186196860000  0.23724403240000
H -2.67771192500000 -1.47124147270000  0.41373167950000
H  0.22669944940000 -0.59116380350000  3.05502118180000
H  0.31533299660000 -2.03828658730000  3.80694820730000
H -3.67111101170000  2.61287851630000  1.27820336720000
H -4.41972095930000  1.96972390790000  2.31671104520000
H -1.78690793190000 -2.05833294370000  2.76963499270000
H -3.07976713790000 -2.06879046140000  3.60069751060000
H  1.73595676570000  1.22123515140000  2.36094601950000
H  0.31372479910000  1.47071805510000  1.74114829920000
H -0.21187482630000  0.71607099800000 -0.12274273190000
H -1.35554341470000  1.95096403130000  0.01382440200000
H -3.63525032230000  1.09115274150000 -0.91912624020000
H -2.88898725250000  1.31284863960000  0.45998706780000
H -3.09225895890000 -3.85462535190000  2.29749116000000
H -3.62852725850000 -5.10613522580000  1.50580293020000
45
Energy/monomer =  -0.105842  +-  0.00262202  eV
O -1.51538433690000  0.32058378660000 -2.00891698770000
O -2.78502760880000 -0.49927754340000  0.22557407610000
O -5.34441489870000 -0.88274845860000  0.98702680620000
O -3.42591645100000 -1.95789949670000  2.68005103310000
O -1.27496115510000 -0.43488838980000  2.69534556600000
O -4.32163003650000  0.92662663450000 -1.73166680710000
O -5.08021444330000 -1.60492506390000 -1.94246717500000
O -2.43134740740000 -2.11488464780000 -2.02550518830000
O  0.11133858190000 -1.12129256110000 -0.43067725510000
O -3.64474937790000  0.89544236270000  2.46681671300000
O -1.25143842010000 -2.90270941040000  1.21768777790000
O  0.76943011250000  0.66822041780000  1.55397228580000
O -1.00289545920000  1.65575389000000  0.08598770390000
O -3.51379340340000  2.51049900190000  0.30567225840000
O -4.00142792230000 -2.80665433790000  0.09407589400000
H -1.72194497500000 -0.67554211350000 -1.95135808160000
H -2.40835421720000  0.66002317840000 -2.10765795890000
H -2.19492286790000 -1.07577807580000  0.71753373680000
H -2.10141699330000  0.09224269500000 -0.10314901770000
H -5.47103456970000  0.07328686370000  1.21842383440000
H -4.44972801450000 -0.98032980970000  0.64045697650000
H -2.62752904210000 -1.43964014730000  2.87711936670000
H -4.26776823330000 -1.45987952610000  2.67043779590000
H -0.51449474710000 -0.06345297500000  2.26633826920000
H -1.96273044920000  0.24581045560000  2.75258442670000
H -4.64564704610000 -0.03943818240000 -1.70213131700000
H -4.68737382390000  1.12151364790000 -2.58986693920000
H -4.39887918040000 -1.81151147550000 -2.64794855260000
H -4.71914235240000 -2.14881929060000 -1.15633298430000
H -2.07813741190000 -3.06831700080000 -2.06751074610000
H -3.03880127800000 -1.96143597420000 -1.27257482130000
H  0.78723565270000 -0.58213608790000  0.00809906110000
H -0.12188213410000 -0.62088210210000 -1.26166870240000
H -3.55941335530000  0.20090078000000  1.73043950500000
H -3.53791277240000  1.74525114180000  1.99424172030000
H -0.67544943900000 -2.53448831340000  0.53496849160000
H -1.31734563740000 -2.24246164870000  1.90062606070000
H  1.56634478200000  1.06785437180000  1.84675570420000
H  0.24629206800000  1.38105862740000  1.16149521480000
H -0.89693119260000  1.22833607120000 -0.83928344320000
H -1.85719397140000  2.18418982170000 -0.02059824150000
H -4.19016996770000  3.23246884410000  0.10485076480000
H -3.81876281050000  1.85128718330000 -0.42206466920000
H -4.75033955470000 -2.36846728670000  0.63138944390000
H -3.18016309220000 -2.93603064470000  0.67376278520000
45
Energy/monomer =  -0.0946803  +-  0.00228055  eV
O -0.79221318860000 -1.34899934430000 -0.58174860500000
O -3.15161590000000 -0.62011456640000  0.98009568420000
O -5.72440982670000 -1.35224480090000  0.28396120390000
O -5.12307524670000 -0.26568737570000  2.89033051250000
O -2.28503209660000  0.97167530870000  3.33343180820000
O -2.27941468620000  0.40928260710000 -1.67279576310000
O -3.51016471810000 -1.77964118930000 -1.34199533900000
O -1.89998292470000 -3.63599244910000 -0.03159422240000
O -0.95091784620000 -1.40700402840000  1.97098319080000
O -4.23621525510000  2.12713631050000  1.98769584880000
O -2.82948145200000 -1.60052684620000  3.63357996280000
O -0.00066147500000  1.36316857510000  2.10096836690000
O -2.02735012780000  1.84901015470000  0.49753672900000
O -4.57611806230000  1.01236375830000 -0.37529321790000
O -4.12257724370000 -3.21275409260000  1.17946116700000
H -0.72132213670000 -1.03909776270000  0.35366293580000
H -0.90875256980000 -2.29017329240000 -0.40717054810000
H -3.06095747420000 -0.67809641330000 -0.01102829280000
H -4.06692317910000 -0.27333018380000  1.09121016890000
H -5.56536726700000 -2.25623156580000  0.70239677860000
H -5.76357036210000 -0.76925810210000  1.05299156310000
H -5.00543292740000  0.70742505190000  2.93046681120000
H -4.47173741120000 -0.75383867820000  3.45907232090000
H -1.27413795430000  1.19107049480000  3.18755430680000
H -2.81785238390000  1.70131193300000  2.88558328620000
H -2.80232234810000 -0.32579546580000 -2.05636953640000
H -1.41210330310000 -0.04816009240000 -1.46445829280000
H -2.95210430590000 -2.57096224120000 -1.11263625130000
H -4.32622054300000 -1.88532894660000 -0.82891223620000
H -1.87714514770000 -4.61054093550000 -0.27929815010000
H -2.62935261010000 -3.64820959730000  0.61395245230000
H -1.90483470390000 -1.09632962680000  1.86426980720000
H -0.39124807490000 -0.57422621230000  2.10766310740000
H -4.46324598570000  1.75272581590000  1.03986359960000
H -4.41200557390000  3.10331399200000  1.90770715850000
H -2.09813297780000 -1.98076561880000  3.07847492040000
H -2.56938350260000 -0.64026227220000  3.72940267130000
H  0.90409030550000  1.72828732180000  1.98849815900000
H -0.41481466460000  1.72764407690000  1.26946179540000
H -2.28498162550000  1.53730996840000 -0.41479254850000
H -2.38745170800000  1.10341167140000  1.06379326470000
H -5.28374496570000  0.39464262350000 -0.72984563190000
H -3.74713940740000  1.03227505640000 -0.88970149780000
H -3.74555124520000 -2.30292397870000  1.06715922140000
H -4.09011751860000 -3.44663994240000  2.08231090300000
45
Energy/monomer =  -0.0882907  +-  0.00305628  eV
O  1.05143165780000  0.29863260500000  0.29709620930000
O -1.18726851810000 -0.59656910910000  1.71304229400000
O -2.76572077370000 -3.31629375020000  1.62714847440000
O -3.21047235550000 -1.65326826150000  3.51934202090000
O -0.86638983720000  0.84072071420000  4.41493304280000
O -1.38996999250000  0.08061564910000 -1.23870858270000
O -1.46770694000000 -2.46447460950000 -0.52101607850000
O  0.77294999050000 -2.33642856410000  0.70345764460000
O  1.04795225520000 -0.66900993070000  2.94168326940000
O -3.23899698060000  0.87108186250000  2.51669686190000
O -0.96781089010000 -1.70911353160000  4.79954694360000
O -0.05925760640000  1.86747559260000  1.93995354520000
O -2.15662552780000  2.19194788530000  0.50722617380000
O -3.55474950010000 -0.76214926090000  0.38975015000000
O -0.39591968890000 -3.04355329320000  2.75289802530000
H  0.81349589610000  1.22119165540000  0.44422898670000
H  1.42712276930000  0.02296159210000  1.20777187200000
H -1.02624910940000 -1.23302499710000  1.00780244670000
H -2.13400018430000 -0.60837740580000  1.95069677030000
H -2.01142921690000 -3.56841022930000  2.17066245760000
H -3.15046347960000 -2.76759517470000  2.37286860670000
H -3.64537259180000 -0.82784993780000  3.66092188700000
H -2.41654318170000 -1.64519054130000  4.02045918670000
H -0.22093443440000  1.10695862210000  3.75609950660000
H -1.70429082090000  1.00714110570000  3.94180683850000
H -1.53839350400000 -0.89217040930000 -1.25469885630000
H -0.44863581750000  0.28629932040000 -0.98884697340000
H -0.48808925350000 -2.55840123050000 -0.48479295380000
H -1.89616258830000 -3.01232953460000  0.18484515960000
H  0.99576425760000 -1.39519298220000  0.71509592160000
H  0.72920057370000 -2.45205773600000  1.70202770140000
H  1.13924939630000 -1.47552193960000  3.41852181700000
H  0.14169529620000 -0.49107239960000  2.71387912710000
H -3.70878653040000  0.28176596460000  1.89122292300000
H -2.76940808260000  1.56532082130000  1.92997021100000
H -0.52226682200000 -2.04786624870000  5.61018490690000
H -0.70984769030000 -0.72532976580000  4.74009426940000
H -0.55802633470000  2.54589712730000  1.45149107860000
H -0.55037634110000  1.02675275190000  1.72287100030000
H -2.63663584520000  2.95065346710000  0.16274954110000
H -2.27393475660000  1.46446909590000 -0.14273314630000
H -3.09489385030000 -0.64263001580000 -0.46891092560000
H -3.34144494560000 -1.67111219250000  0.71959962630000
H -0.65117850460000 -2.44199555310000  2.03475238440000
H -0.65276697700000 -2.68086296010000  3.63211442280000
45
Energy/monomer =  -0.144124  +-  0.00260331  eV
O  1.21133403610000  0.06870868720000  0.49383301040000
O -0.00599253390000 -0.90991672600000  3.46541775110000
O  0.00293103920000 -3.16106113900000  5.17592717160000
O -1.74673244320000 -1.13410128920000  5.62820410360000
O  0.88819658860000  1.73703197910000  4.69792532050000
O -0.56475811970000 -2.21414554810000  0.77764373470000
O  0.52327612970000 -3.48638134440000  2.66703563980000
O  2.19471088270000 -1.90572972870000  1.83438807660000
O  2.65480924180000 -0.39078419900000  3.84413435110000
O -3.52614748260000 -1.32405311710000  3.60517689520000
O -0.39522207310000  0.96075134360000  6.75577048490000
O  0.04074415050000  1.36483922710000  2.37780149110000
O -2.20464541910000  0.09803576270000  1.64015285610000
O -2.11254581040000 -3.14074481090000  2.84426325460000
O  1.20333120370000 -0.93461729600000  5.94823095820000
H  0.86897078310000  0.34975931440000 -0.36443973720000
H  0.93073455630000  0.77155339490000  1.18052552370000
H  0.01389221130000 -1.65128536640000  2.78887910240000
H -0.69364123330000 -1.24378606840000  4.08751409930000
H  0.53328817140000 -2.60420767030000  5.76225829950000
H -0.86448651510000 -2.64155769660000  5.27113608260000
H -2.63891440650000 -0.95482499190000  5.15469260940000
H -1.49075443950000 -0.19840506210000  5.81641624640000
H  1.68451018820000  1.17303435570000  4.63096767950000
H  0.53704454940000  1.95231170780000  3.80820357690000
H -0.12527394030000 -2.95668309710000  1.27487727440000
H  0.09553837490000 -1.51522288520000  0.59759640450000
H  1.32053212390000 -3.06027661460000  2.28012231010000
H  0.65261408020000 -3.69111613290000  3.60301092950000
H  2.06702781600000 -1.18491203280000  1.15456733750000
H  2.75622677770000 -1.59206789040000  2.56623632780000
H  2.58057467900000 -0.86431700010000  4.73369610050000
H  1.84067920050000 -0.75204347640000  3.46614861130000
H -3.04170112660000 -2.06065524090000  3.08978534320000
H -4.45806014500000 -1.61834675030000  3.79436266520000
H -0.52013696390000  1.58433333690000  7.46759742280000
H  0.15463888370000  1.48445097440000  6.12060374750000
H -0.86398803820000  1.37139303590000  1.92933465180000
H  0.05370620990000  0.50714533780000  2.90531198730000
H -2.88558906820000 -0.24501445920000  2.22901653620000
H -1.89943373750000 -0.65597612600000  1.16011251010000
H -1.93010508330000 -2.98694935640000  1.84770130380000
H -1.18791285870000 -3.54152275810000  3.10059697260000
H  0.79448600350000 -0.75606819060000  5.12847051110000
H  0.69655779320000 -0.49134711870000  6.64195431550000
45
Energy/monomer =  -0.167147  +-  0.00262168  eV
O -0.89756633710000  0.16207073490000 -0.53031949620000
O -0.51725728400000 -1.33507453970000  2.45672085440000
O  1.13616585130000 -1.99079790810000  4.68327654440000
O -1.65899381020000 -1.70443819960000  4.83961248170000
O -2.62803151240000  2.94517756700000  3.54476970290000
O -1.36389823250000 -2.33853900790000 -0.20777722770000
O  1.05956319230000 -3.30002362230000  2.30295624930000
O  1.14390615950000 -2.56756980290000 -0.16250209450000
O  1.49483804090000 -0.33216017840000  1.13384658580000
O -3.84113920140000 -2.99118962000000  3.56053919040000
O -0.76399175850000  0.86419245040000  4.38915624760000
O -1.81772840800000  0.93806866540000  1.91154672020000
O -3.10955139040000 -1.21057318180000  1.15215266000000
O -1.83921585600000 -3.74866858240000  2.01068980920000
O  1.90523127820000  0.16727194830000  3.64951530260000
H -1.14603651140000  0.83462454570000  0.13690125290000
H  0.05375535360000  0.17275134560000 -0.53010457520000
H -1.44384853930000 -1.61268953880000  2.12147590800000
H -0.63069815270000 -1.17671687870000  3.40803683050000
H  1.33047122600000 -2.84933804240000  4.14831183920000
H  0.26122404210000 -2.03886552700000  5.19166472270000
H -2.45540225690000 -2.17062988640000  4.57694165350000
H -1.64421274210000 -0.74176420690000  4.63837913430000
H -1.83767563420000  3.39078395700000  3.27853864490000
H -2.68402398100000  2.20007100970000  2.88995203790000
H -1.32286625010000 -1.39236921780000 -0.47236251340000
H -0.47449812940000 -2.71873454760000 -0.47604595560000
H  1.19343894410000 -3.40822541350000  1.34978519140000
H  0.72920465760000 -2.34539602310000  2.32616662330000
H  1.96313406330000 -2.88290373160000 -0.67200216530000
H  1.34141749710000 -1.62977737350000  0.17052069690000
H  2.01333776770000 -0.28345259790000  1.96490022290000
H  0.53306020530000 -0.54698519580000  1.40151560650000
H -3.10429688700000 -3.39064671910000  3.10937313540000
H -4.50002569530000 -3.65005249310000  3.73362544240000
H -1.22741585120000  1.68881053290000  4.08212427160000
H  0.19290682390000  0.97887858050000  4.31176474820000
H -2.32131028220000  0.16245253750000  1.60561314970000
H -1.10198039960000  0.62588114070000  2.47232013610000
H -3.38455135650000 -1.79080195080000  1.93947469930000
H -2.49308381970000 -1.83415990440000  0.61992974370000
H -1.80505721110000 -3.66147642020000  1.03047180530000
H -0.91000311240000 -3.70191410780000  2.23337394010000
H  2.73366967440000  0.37721872670000  4.10188993680000
H  1.52164073020000 -0.65112845580000  4.11892034530000
45
Energy/monomer =  -0.196343  +-  0.00239887  eV
O -0.51143781610000 -2.18209345140000 -0.78462135000000
O -0.86136682200000 -0.99827847560000  2.32941598120000
O  1.26460899540000 -1.91289568390000  3.72873101090000
O -0.30399383010000 -0.37340654340000  5.39550320170000
O -0.15962722910000  1.18750301440000  0.39425978650000
O -2.78078257280000 -2.60551333660000  0.49957413990000
O -0.59822315330000 -3.66790490310000  2.36186085140000
O  1.80318110960000 -3.65080854600000  1.27043843560000
O  1.35294912130000 -1.21395211220000  0.60763258740000
O -2.35700085320000 -1.69711206640000  4.61943484130000
O  0.73986912770000  1.14464998550000  3.25511193910000
O -2.45973942730000  0.15452351670000  0.55341926820000
O -3.78301880100000 -1.08639048220000  2.39085536020000
O -3.03640746110000 -4.13071491250000  3.03550389510000
O  2.91127826490000 -0.48869459220000  2.42846620580000
H -0.46266786990000 -1.66837348540000 -1.60273290600000
H  0.33520521910000 -1.87206717050000 -0.36751324430000
H -1.52886248910000 -0.51378701630000  1.70524106760000
H -0.27508896890000 -0.31708239860000  2.72904197320000
H  0.85147783220000 -2.60892054140000  3.24228995380000
H  0.65711114650000 -1.53512649400000  4.39381553020000
H -1.18608897370000 -0.73071130520000  5.39161793690000
H -0.26213804430000  0.43911914610000  4.91914897580000
H -0.12549882900000  1.35654041040000 -0.54009428890000
H -1.06895659150000  0.91646142350000  0.62369217690000
H -1.90428914570000 -2.76614970750000  0.14971885680000
H -2.91001742670000 -3.39215622270000  1.04210400570000
H  0.14216726760000 -3.92025511130000  1.75433967350000
H -0.66182584590000 -2.65926698420000  2.22433610990000
H  2.44360906430000 -3.52370375940000  2.00896055110000
H  1.61100111420000 -2.72856818320000  0.93439045480000
H  2.10428241280000 -0.90362427850000  1.15584307550000
H  0.65801097400000 -0.48294766520000  0.66415699340000
H -2.67628844560000 -2.57147321430000  4.37603789730000
H -1.96099198670000 -1.35739153540000  3.78386811570000
H  0.80446568050000  1.53193545860000  2.32023448590000
H  1.66534096710000  0.75104992270000  3.24290427260000
H -3.26553797190000 -0.01045231810000  1.16672975830000
H -2.23147125620000 -0.74330450940000  0.24221834680000
H -3.73036174070000 -1.32416265710000  3.31731696450000
H -3.52810186460000 -1.90656384810000  1.91149401430000
H -3.23112715280000 -4.51937955540000  3.90983954660000
H -2.02328626150000 -4.12914430710000  3.02586451630000
H  3.74799446610000 -0.52261961370000  2.86532450640000
H  2.31174706260000 -0.99211681320000  3.03472831450000
45
Energy/monomer =  -0.105931  +-  0.00202744  eV
O -2.36141331400000 -0.71595767250000 -1.57385306080000
O -2.78888382020000 -1.08864148840000  1.05652877520000
O -0.03659799170000 -1.17790136270000  2.62632548770000
O -2.66999088690000 -2.30667581680000  3.44987984890000
O -3.55849831050000  1.74305967660000  1.54611029000000
O -3.22448226930000 -3.31080778750000 -1.15506623320000
O -0.71805221270000 -2.30625131720000  0.11496509530000
O  0.29656526580000 -0.06607162680000 -1.13924976850000
O -1.13298474200000  1.34348301340000  0.19431145340000
O -4.76602516060000 -3.14967750760000  1.75937803340000
O -2.50302277270000  0.47862728570000  3.54105141470000
O -4.18395830900000  0.94182706640000 -0.66060675990000
O -5.05277881050000 -1.36380991310000  0.13381940560000
O -2.27359900690000 -4.01125934160000  1.36127297260000
O -0.16410682760000  1.26297002220000  2.71936432120000
H -1.51279814600000 -0.35161050400000 -1.85236154930000
H -2.58064936190000 -0.43805549520000 -0.68041011150000
H -3.75983025600000 -1.14353336900000  0.88741638630000
H -2.70332457220000 -0.60049929460000  1.89031293260000
H  0.08364622650000 -1.43180010030000  1.62806031800000
H -0.84047120620000 -1.67887706650000  2.88416459250000
H -3.09698975220000 -2.41788034950000  2.55404871580000
H -2.72044110110000 -1.32119621490000  3.63263021630000
H -3.76901657960000  2.67026707370000  1.59964991300000
H -3.73488035640000  1.60213230620000  0.55404711850000
H -2.53373252560000 -2.85839045130000 -1.62027035280000
H -2.82800721480000 -3.77068833850000 -0.36789894990000
H -0.10059367100000 -1.70599314070000 -0.44619446480000
H -1.50672016160000 -1.76431410320000  0.30107875350000
H  0.86894470750000  0.36652327050000 -1.80092769840000
H -0.16717413700000  0.72134738390000 -0.69430911060000
H -0.73219983920000  1.57016719060000  1.13403169020000
H -2.00020453290000  1.05120391820000  0.50457736100000
H -5.18994050260000 -3.40793170840000  2.63429130940000
H -4.07483241010000 -3.78950001740000  1.51316714950000
H -3.09558393100000  1.18528793650000  3.12969827720000
H -1.63317834860000  0.90239274540000  3.40511974340000
H -4.82040685140000  0.24981651020000 -0.31012242810000
H -3.66679596320000  0.54120843840000 -1.38697045830000
H -5.42805123910000 -2.05516889580000  0.77357714350000
H -4.63835451960000 -1.83635385670000 -0.58827527040000
H -2.03204006770000 -3.85261949020000  2.31812067650000
H -1.62428792530000 -3.35105195710000  0.85190210770000
H  0.80890124020000  1.17336908580000  2.88230013770000
H -0.49259317160000  0.33651397830000  2.74209645650000
45
Energy/monomer =  -0.111905  +-  0.0024156  eV
O  1.22020856310000  0.05520713030000 -1.18680646760000
O -0.67429891510000  0.46496840480000  0.92157225530000
O -0.01052583580000 -0.45503687480000  3.59939950340000
O -2.54427653800000 -0.04455145820000  3.04613703400000
O -2.03550840290000  3.38149656670000 -0.69057246140000
O  0.87562394080000 -2.29553501640000 -2.23577937100000
O  1.36668521840000 -1.04768409620000  1.51281453680000
O  2.48563190790000  1.13757829990000  0.79636137900000
O  0.54740756810000  2.80500738210000  0.46307329900000
O -1.39680078150000 -1.99244178500000  1.38391965670000
O -2.87306925160000  2.01426005910000  1.68086378180000
O -1.08004076780000  1.32626000020000 -1.76326077850000
O -1.16276584560000 -1.15079957240000 -1.09027358690000
O  0.60850787170000 -3.04445374470000  0.24145345040000
O -0.68811003950000  2.35018162550000  2.94446404780000
H  0.41089869510000 -0.32335675980000 -0.75412498880000
H  1.23830909360000 -0.56490314580000 -1.92060171940000
H -1.49618649120000  0.22084356160000  0.41163310290000
H -0.95229658530000  1.11472477520000  1.57007864520000
H  0.53840287620000 -0.88901540600000  2.89599907850000
H -0.91814356590000 -0.17836276300000  3.34307608550000
H -2.98054898070000  0.72742724630000  2.54942749750000
H -2.98659228970000 -0.12025643300000  3.89081370450000
H -2.03140829390000  4.17799079300000 -1.30771014180000
H -1.67392730000000  2.63212131170000 -1.23953974590000
H  1.59329811570000 -2.58651683190000 -2.79221655680000
H  0.92378971690000 -2.82021962560000 -1.36055314000000
H  2.23718373200000 -0.62572965900000  1.32573378350000
H  0.72981717510000 -0.37132333410000  1.21851750540000
H  2.24710326040000  0.77654280790000 -0.10992198830000
H  2.26640886650000  2.13315954740000  0.82480794450000
H  0.32331843220000  1.84376071900000  0.44246127690000
H -0.23629631930000  3.29030094420000  0.12420458290000
H -0.56921844200000 -1.50785775000000  1.66181730750000
H -2.07841500420000 -1.53856309790000  1.98966106230000
H -2.82019827130000  2.62182467620000  0.88858922990000
H -2.15172098600000  2.37114695400000  2.24018021810000
H -1.43019747920000  0.41486609440000 -1.56009333810000
H -0.12777375710000  1.14218064910000 -1.57836839710000
H -1.37412073110000 -1.53135789140000 -0.14814318230000
H -0.57943732770000 -1.78705380020000 -1.58394051160000
H -0.18950912140000 -3.05469290940000  0.82762524560000
H  1.28099114140000 -2.53870533910000  0.76475813000000
H -0.11856610180000  2.82620058600000  2.33772210930000
H -0.29534498980000  1.59770744080000  3.36187013050000
45
Energy/monomer =  -0.120208  +-  0.00185948  eV
O  0.68427940980000  0.29710213240000 -1.73188904940000
O -1.04483386690000  1.08086114580000  0.36527339770000
O -1.19043348280000  0.47877699780000  3.29379626600000
O -3.37169606720000  1.10504740570000  1.74109107130000
O -0.69506091080000  3.48819971080000 -0.80430259150000
O -0.40905183800000 -2.06851394360000 -2.73343289570000
O  0.54377577230000 -0.49802466780000  1.54963483180000
O  2.71915246120000 -0.08473007440000  0.11187143550000
O  1.36437113450000  2.43179878530000  0.14561751010000
O -3.12703533360000 -0.00376100610000 -0.66963337970000
O -2.34742788160000  3.54235986490000  1.32756179020000
O -0.37874226020000  2.08638944390000 -3.14681027100000
O -2.15356360750000  0.33033738260000 -3.08282147250000
O -0.82301830750000 -1.67620650720000 -0.30672135640000
O -0.10853801990000  2.77721290570000  2.37998954080000
H  0.25688883580000  0.99613641570000 -2.26131225710000
H -0.01062181080000 -0.43150557900000 -1.67224948620000
H -1.08448922040000  2.04446554580000 -0.01554062260000
H -1.78370823430000  1.03400312070000  0.93880946470000
H -0.81749581970000 -0.26760970380000  2.96496222620000
H -0.48961887150000  1.17987399670000  3.29729590910000
H -3.18668094350000  2.12989073360000  1.69371511480000
H -2.95711906130000  0.86872726290000  2.60474524250000
H  0.15959257440000  3.30664334020000 -0.43282335400000
H -0.74772352240000  3.16371064200000 -1.68710276190000
H  0.39926091620000 -1.52461090070000 -2.73876088640000
H -0.57203583370000 -2.13939406530000 -1.76792199950000
H  1.36320208110000 -0.56282729420000  1.08984610400000
H -0.02882818130000  0.13522703680000  1.03368496640000
H  2.03345089790000 -0.16733754730000 -0.56675915690000
H  3.41133128180000 -0.64026192640000 -0.24369434560000
H  2.28992307500000  2.66707975780000 -0.05124295340000
H  1.21915347350000  1.46320695970000 -0.04950169840000
H -2.26619518770000  0.33503349580000 -0.37383926320000
H -3.72272388060000  0.28981902200000  0.08437519580000
H -2.13786396330000  3.88389565000000  0.39682057890000
H -1.47091793920000  3.52793549790000  1.83125075140000
H -1.26168355340000  1.52671470330000 -3.34362382600000
H -0.09832101470000  2.45553393770000 -3.96609360280000
H -2.70087680410000  0.14634361160000 -2.23092044210000
H -1.68975353680000 -0.45187486780000 -3.44341820980000
H -1.71636962200000 -1.30463862430000 -0.20629693390000
H -0.32951942260000 -1.48810720300000  0.60470650540000
H -0.37006637510000  1.90892945780000  2.10733884570000
H  0.63442784620000  2.91393124290000  1.68850840770000
45
Energy/monomer =  -0.11082  +-  0.00680246  eV
O  0.86321009400000 -0.08838776360000 -1.36930143370000
O -1.17269489820000  1.77460879740000 -0.31582315000000
O -2.70297946020000  1.65917233830000  2.21254278310000
O -3.68798623760000  2.75851768620000  0.11416274530000
O  0.19797322980000  3.97571457280000 -0.54418516080000
O -0.42475106920000 -1.38638308560000 -3.23763630830000
O -0.36365347910000 -0.13106301760000  1.84889853720000
O  2.01848991910000 -0.70460013300000  0.91312874040000
O  1.33220149820000  1.83146183290000  0.46589923890000
O -3.19105414050000  0.71559767380000 -1.57170680240000
O -1.83667808400000  4.35387439050000  1.09983591250000
O  1.26266885690000  2.30112722430000 -2.59611806340000
O -1.04888630020000  1.15754211040000 -3.31240086280000
O -1.32421367760000 -0.94884997970000 -0.41252042100000
O -0.29993017730000  2.32080391760000  2.48703055630000
H  1.18371836970000  0.78060367140000 -1.63121347920000
H -0.01333371750000 -0.02027862550000 -0.93098433490000
H -1.01238654820000  2.65199332770000 -0.74108248370000
H -2.01253036330000  1.92096662080000  0.19438431420000
H -2.30433185080000  0.68465718100000  2.36787452360000
H -1.97774341580000  2.33395742090000  2.17804243310000
H -3.27756784170000  3.64946460240000  0.29093450750000
H -3.83661358880000  2.35095031970000  1.00661217960000
H  0.59838235720000  3.23332673940000 -0.03444961870000
H  0.70188952800000  4.08970244800000 -1.34215638920000
H  0.03584778510000 -1.68176820050000 -3.99692821060000
H  0.29550488370000 -1.03050412860000 -2.63945497620000
H  0.53388491540000 -0.46565770060000  1.73485638130000
H -0.85342907440000 -0.59420609680000  1.12874861180000
H  1.65893792910000 -0.44865443470000 -0.02143294520000
H  2.93118217560000 -0.95414041590000  0.82820684630000
H  1.85670221870000  1.03209823240000  0.89269845370000
H  0.44200451580000  1.41499710990000  0.11988613760000
H -2.27702448170000  0.88273869180000 -1.21436099240000
H -3.64105671850000  1.54474278920000 -1.38242100520000
H -1.20917581870000  4.43960748370000  0.36902282160000
H -1.19439076290000  4.22989459760000  1.78801867990000
H  0.33752913710000  2.06356200390000 -2.65610788180000
H  1.56085988370000  1.95758930040000 -3.42955609200000
H -1.83983996800000  1.13236554480000 -2.76158915090000
H -0.81055589250000  0.27344581090000 -3.50323919860000
H -2.16997303060000 -0.49210056680000 -0.52382589380000
H -1.39401315630000 -1.70172456930000 -1.01320106340000
H -0.57783980420000  1.46553338990000  2.09770547310000
H  0.61118237480000  2.33161643390000  2.22929587210000
45
Energy/monomer =  -0.177758  +-  0.00315342  eV
O  0.56218969650000 -1.23511145540000 -0.58097103520000
O -0.94539796640000  1.44571356900000  0.27332301900000
O -3.42510440420000  1.65797024870000  2.07778363040000
O -2.88625001830000  3.41449761720000  0.12489676870000
O  1.98841984980000  3.48403120150000  1.24281059800000
O -0.10669928510000 -0.84146989710000 -3.27609745660000
O -2.73210596560000 -0.63807682640000  0.74375901970000
O -0.51977596250000 -2.14596317520000  1.54070102070000
O  0.49224386720000  0.00115503590000  2.41859067040000
O -1.52348469080000  2.88078070160000 -2.14232068140000
O -0.64389678360000  4.05534533260000  1.24862393240000
O  1.53230122680000  1.26270764860000  0.09651294440000
O  0.60773155760000  1.41726402940000 -2.38463894400000
O -2.11416054210000  0.12155158190000 -1.73340743230000
O -0.84342410550000  2.03155392400000  3.07317239270000
H  1.06705173200000 -0.45771178630000 -0.25250572000000
H  0.53474888410000 -1.20847125810000 -1.51295580570000
H -1.13514771450000  2.36664904170000 -0.08806448180000
H -1.73921565270000  1.31434516490000  0.83358206000000
H -3.47038041490000  0.67692551600000  1.83428495580000
H -2.60550599210000  1.78717752670000  2.67513834660000
H -2.22119932700000  3.90346889890000  0.64551791470000
H -3.30559783860000  2.75362591200000  0.78135309680000
H  2.84718947660000  3.73480104190000  1.43258274860000
H  2.00605166350000  2.46890224540000  1.04689271140000
H -0.17572049450000 -0.90130565150000 -4.21767604060000
H -0.98299551040000 -0.53190514090000 -2.89060942740000
H -2.12688401980000 -1.36134819850000  1.10677840970000
H -2.82532217910000 -0.88520737760000 -0.17794018320000
H -0.16532469520000 -2.06094788060000  0.63710890730000
H -0.68306415390000 -3.19166821330000  1.51348513470000
H -0.01826895080000 -0.86994882960000  2.26944511440000
H  1.09524156470000  0.02234392880000  1.68040516750000
H -0.84945766970000  3.53954837830000 -2.30799317450000
H -2.11650411480000  3.15355342570000 -1.28899897260000
H  0.34220768230000  4.18305427150000  1.34371993440000
H -0.81078730010000  3.60137468490000  2.11831275850000
H  0.55863142610000  1.38821991250000  0.25952126210000
H  1.55554886280000  1.36040467220000 -0.86379623660000
H -0.25772712870000  1.67144878600000 -2.23405821210000
H  0.54922397220000  0.48683067600000 -2.76168372520000
H -2.39960976280000  1.04962188070000 -1.88816422760000
H -1.53662397860000  0.22194838090000 -0.93236951200000
H -0.65480616270000  1.98095050640000  4.03567845220000
H -0.28461222180000  1.25165955070000  2.74980771390000
45
Energy/monomer =  -0.114139  +-  0.00241224  eV
O  2.63539764030000 -0.50388800300000  0.58580557860000
O -0.24987466270000 -0.03783419550000  1.61992424710000
O -2.41889126160000 -0.59977754370000  3.47794501790000
O -2.96214571280000  1.68852897800000  2.36345014630000
O  2.18668590720000  1.59214701870000  3.72529871020000
O  0.93182109200000 -0.68577167450000 -1.33735472470000
O -1.56456030660000 -2.57885039350000  2.00470299800000
O  0.90778791860000 -2.54877565040000  0.87103599400000
O  2.00689707090000 -0.84316658480000  3.14764114690000
O -2.72036512850000  1.09035161590000 -0.35568801480000
O -0.22595312820000  2.55985369480000  2.84931408140000
O  1.75569672030000  1.75141773630000  1.03173304050000
O -0.15963651840000  1.87919228460000 -0.72337428540000
O -1.31406384480000 -1.32767412060000 -0.28193714950000
O -0.11279291740000 -0.35768099890000  4.56438506640000
H  2.69902137810000  0.42305963160000  0.95041401810000
H  2.13598753110000 -0.49818755510000 -0.22133417430000
H -0.79550534960000  0.78295089800000  1.60869408120000
H -0.30912502250000 -0.26850822970000  2.59024291540000
H -2.21439619780000 -1.48014631800000  3.06293887300000
H -1.80015628630000 -0.41527425830000  4.14206035400000
H -2.18763439710000  2.17911156340000  2.66618000910000
H -3.06633279190000  0.85490224580000  2.86404765640000
H  2.42804019000000  0.65853883400000  3.90680315600000
H  2.46076832340000  1.82059522460000  2.84240076110000
H  0.67974478190000 -0.83024995560000 -2.21410480220000
H  0.28729053730000 -1.08567392310000 -0.69357594360000
H -0.64731103650000 -2.86565148410000  2.11255371250000
H -1.51553341720000 -2.20420495310000  1.10113328630000
H  1.36310804370000 -1.69435920340000  1.08573382830000
H  1.34561547980000 -2.88390769460000  0.07470336530000
H  2.16330326000000 -1.64712488050000  2.67683644880000
H  1.67378794230000 -0.16713547740000  2.51403448930000
H -3.24686957600000  1.89879876950000 -0.53581627150000
H -3.04503234290000  0.81644032110000  0.53738980450000
H  0.56312677410000  2.10113314250000  2.99952432220000
H  0.05780574940000  3.46569279890000  2.64253726270000
H  1.00266405230000  1.21095797470000  1.04921234980000
H  1.57582571820000  2.36378470480000  0.39735375160000
H -1.09273708390000  1.50711345620000 -0.54304271900000
H  0.29597295840000  1.09213005260000 -1.09503872940000
H -1.93827158010000 -0.76085032970000 -0.73247104020000
H -1.02904402600000 -0.96174805740000  0.57002944340000
H  0.01963841060000  0.38563198820000  5.20457549540000
H  0.73815593300000 -0.69466378560000  4.28719870430000
45
Energy/monomer =  -0.0951463  +-  0.00288496  eV
O  2.13714841480000  0.41444248990000  0.75188132570000
O -0.72317488590000  0.64287511870000  0.21347971120000
O -3.56390303670000  0.04239918150000  1.06196006850000
O -3.12261557420000  1.76848622670000 -0.70967512190000
O -1.98647748670000  2.89162234960000  1.40795307660000
O  1.18274614260000 -0.53628325420000 -1.33851052510000
O -1.88827657900000 -1.96988471360000  0.60887164210000
O  0.44403452020000 -1.71003615600000  1.77180854360000
O -0.85412655180000  0.72707505880000  2.82113754800000
O -1.09276084620000  1.66853073500000 -2.37855849980000
O -0.31878997240000  3.97252902460000 -0.17850811910000
O  1.19096120250000  2.51214010660000  1.83378565060000
O  1.34724951250000  2.32104555260000 -1.57837144350000
O -1.31824920290000 -0.82896531350000 -2.04464166650000
O -3.36392681000000  1.24212191610000  3.37520179970000
H  1.94489199810000  1.42172623920000  0.70916355840000
H  2.98431434520000  0.36169335590000  1.22285277430000
H -0.06075714150000  0.55666956430000 -0.51940661370000
H -1.48699085090000  0.93115927440000 -0.36348265460000
H -3.46254640720000 -0.94568181270000  1.09268892380000
H -3.79075047630000  0.42986140940000  1.96013135670000
H -2.94331406390000  2.34677555430000  0.04874605370000
H -3.61429115800000  0.98261777630000 -0.36425219640000
H -1.33948877710000  2.10862071230000  1.15321589570000
H -2.34481304400000  2.77631286360000  2.30232205030000
H  1.64072832880000 -0.33977122440000 -0.46985313150000
H  1.48184272010000  0.02463740010000 -2.07959173600000
H -1.63820705120000 -1.06704200400000  0.26020781200000
H -1.12204894510000 -2.15821606410000  1.18199019860000
H  0.39769464470000 -0.72206723660000  1.90964006540000
H  1.28692757200000 -1.88208615140000  1.44170687450000
H -0.19945415640000  1.41670354090000  2.72022222150000
H -1.27243454260000  0.38729340960000  1.93155940690000
H -2.02579242070000  1.79451245020000 -2.02774268010000
H -1.10213789950000  0.67476117620000 -2.47613446520000
H -0.06193633000000  3.38906949950000 -0.93924996510000
H -1.23451535800000  3.73417844350000  0.02686258620000
H  0.56277547320000  3.17530926640000  1.42006546510000
H  1.61704247720000  2.93370293950000  2.55672881980000
H  1.12973312910000  3.14276872580000 -1.09873781050000
H  0.52192048420000  1.89791434570000 -1.87028791660000
H -1.73605342480000 -1.64904337510000 -1.65965295000000
H -0.36510436190000 -1.05038396880000 -1.83797491490000
H -3.72647259020000  0.98480274390000  4.25359320830000
H -2.40712140490000  0.96470391990000  3.42019097430000
45
Energy/monomer =  -0.159404  +-  0.00274679  eV
O  0.68795260720000 -1.44783016810000 -0.09607741950000
O -1.32728928210000  0.51408029910000  0.19317269950000
O -3.74107758470000  1.72134937070000  1.31593334870000
O  0.90496542820000  1.88338197480000  1.03108273380000
O -1.29481725590000  1.86214949430000  2.68165235040000
O -1.31339104180000 -1.49356881910000 -2.44877040300000
O -3.56673498600000 -0.34992918290000 -0.72110172370000
O -1.73780881900000 -2.27735760210000 -0.12986425960000
O -2.42872859560000 -0.64437690020000  2.33816979240000
O  0.59432915960000  1.11389032360000 -1.89775477950000
O  2.58816591740000  0.03060363050000  1.57590427460000
O  0.15765322940000 -0.24820679370000  2.99042974760000
O  1.40801503480000 -1.21992393580000 -2.72766993290000
O -2.00235084080000  1.03844068890000 -2.17305299620000
O -3.52346183400000  0.82927839220000  3.97629420430000
H  1.37624777820000 -1.29696549030000  0.55558945510000
H  1.08867118080000 -1.63847576910000 -0.97580061830000
H -0.64779275300000 -0.22244802110000 -0.10467302130000
H -1.75160263740000  0.77205997160000 -0.64117365910000
H -3.82004395980000  0.86584582800000  0.79784880850000
H -4.03587412700000  1.45143288520000  2.19996358420000
H  0.92567686210000  2.64234208570000  1.56650109440000
H -0.01501655210000  1.55177890400000  1.03296789470000
H -2.09277889040000  2.04677357730000  2.13298525690000
H -1.68612562240000  1.68771371490000  3.57143017860000
H -1.41496763370000 -1.98590301520000 -1.59310431070000
H -0.35970209940000 -1.77242453850000 -2.60855847770000
H -2.60381535890000 -0.56457070360000 -0.45353597960000
H -4.04527890400000 -1.16140948590000 -0.86134635330000
H -2.15322775970000 -1.89067776570000  0.64048281590000
H -0.70042932120000 -2.14840183830000  0.13007012780000
H -1.71110305140000 -0.75654083960000  2.97268590340000
H -1.97625372340000  0.02885126140000  1.72370268950000
H  0.96211755380000  1.52501900540000 -1.13101377830000
H -0.25435224970000  1.58591004850000 -2.02561448700000
H  1.95956037750000  0.79102727860000  1.39483498140000
H  3.40994345990000  0.29136813240000  1.15084783410000
H  1.05555748040000 -0.20309680900000  2.59267260150000
H -0.08528006190000  0.71069658440000  2.77116173940000
H  2.15052964810000 -1.22059648510000 -3.29513234180000
H  1.05413904160000 -0.30881600370000 -2.61956593210000
H -2.96914721380000  0.96020422970000 -1.93285103090000
H -1.71809451470000  0.13924584840000 -2.45050870950000
H -3.74789435730000  0.22136616740000  4.70419912370000
H -3.22355596570000  0.22892091010000  3.25912985890000
45
Energy/monomer =  -0.180128  +-  0.0025158  eV
O  2.17480435330000 -0.76722858230000 -1.50394058950000
O  0.32511876750000  0.56217363600000  0.61662202620000
O -2.49667433080000  1.18208150910000  0.27326106330000
O  2.17324330380000  2.10323066070000  2.24267018390000
O  0.25002477850000 -0.05454214170000  3.14281440230000
O -0.45480411910000 -0.16926711630000 -2.02328433150000
O -2.57419460930000 -1.31385497200000 -1.62036685600000
O  0.74317613460000 -2.12113182150000  0.48736312410000
O -1.71929056900000 -1.56748662190000  0.93251777970000
O  0.96669465180000  3.63633556320000  0.46884754000000
O  2.90153397150000 -0.12507298740000  0.98153541880000
O  2.13766095930000 -1.63498730320000  2.89359579490000
O  2.05042690040000  1.69088767700000 -1.54866537480000
O -0.62103368050000  2.38083977090000 -1.40232147400000
O -2.38614329150000 -0.02909075940000  2.78231581380000
H  2.80529383660000 -0.67115941170000 -0.73179085000000
H  2.17407695770000  0.21334078790000 -1.68638341130000
H -0.52851857120000  0.89011348470000  0.22989035510000
H  0.67528735820000 -0.09755492950000 -0.00958467430000
H -2.54206630860000  0.55640443850000 -0.46550656010000
H -2.65078478040000  0.66869432120000  1.03057470310000
H  2.80854996130000  1.41890054360000  1.96875959330000
H  1.53360963920000  1.56765606410000  2.75148092770000
H  0.31073154600000  0.06310758860000  2.17423144550000
H -0.74390597460000  0.07905205390000  3.32269860420000
H  0.44890838760000 -0.48968953140000 -2.30097233100000
H -0.39519485540000  0.77003267930000 -1.83800188120000
H -1.63514750330000 -1.00526530350000 -1.75171685080000
H -2.85645600900000 -1.48291934850000 -2.56497622640000
H  1.30762915800000 -2.31267157640000  1.25549083380000
H  1.15502141480000 -1.64026322480000 -0.26860656400000
H -0.78883551880000 -1.72439313640000  0.82196028210000
H -2.17289779150000 -1.77596099310000  0.04455052740000
H  1.00524538710000  4.49443532160000  0.89475176650000
H  1.08047173870000  2.99744381720000  1.21954557300000
H  2.15401636280000  0.44345142800000  1.00136579020000
H  2.74053693650000 -0.84807146310000  1.70767490610000
H  1.26129932680000 -1.25025951430000  3.14771744180000
H  2.75477090870000 -1.54927496070000  3.65168198400000
H  1.82130293820000  2.15574011020000 -2.34956217220000
H  2.09237070080000  2.34838116440000 -0.82729078570000
H -1.49408811260000  2.44406303520000 -0.88068842680000
H -0.02484257880000  2.84287132210000 -0.81282888040000
H -2.98200608480000 -0.18173826550000  3.50488046650000
H -2.29322062850000 -0.78384369420000  2.14639837650000
45
Energy/monomer =  -0.150959  +-  0.00266726  eV
O  1.64616640340000 -1.54352242410000 -2.38084280340000
O -0.63204907000000 -0.94674934550000  0.14098929380000
O -2.99161639700000 -1.64816767620000 -0.60789243100000
O -0.39535278510000  1.28287062340000  2.37303073150000
O -0.65164018240000 -1.66859688130000  2.74754520470000
O -1.42575656790000 -2.05584814370000 -2.60357049700000
O -2.93283914240000 -4.21219795740000 -3.33237848930000
O  0.53668444810000 -3.25633791830000 -0.79926338420000
O -1.97756689710000 -4.20544715900000 -0.63139149010000
O -1.01387143180000  1.77792505980000 -0.21947770820000
O  1.80830822400000  0.17217165560000  0.67643049090000
O  1.38869070170000 -2.25406656930000  1.50905748520000
O  0.84187856060000  0.77328176840000 -1.68976984840000
O -2.19428281700000  0.35804569630000 -2.03018232560000
O -2.62155664470000 -3.15086871360000  1.57347363740000
H  2.55512332900000 -1.12919625870000 -2.29749475660000
H  1.09259729340000 -0.70357068390000 -2.41166272590000
H  0.02873489730000 -0.29295996250000 -0.27627252680000
H -1.56786456130000 -0.81665571880000 -0.27258690800000
H -2.55581590700000 -2.20245796790000 -1.31723987650000
H -3.12736821680000 -2.18212302570000  0.17344093400000
H  0.39579775230000  1.36939226970000  1.89009976590000
H -0.47974658730000  0.34906747600000  2.63944333010000
H -0.73022690000000 -1.54179945180000  1.72899504490000
H -1.52590692590000 -2.07916218510000  2.91066330290000
H -0.69851481180000 -2.17935741130000 -1.94394591900000
H -1.48978453710000 -1.06733106750000 -2.55076281130000
H -2.34862154400000 -3.40832663530000 -3.14376893260000
H -3.79492774130000 -3.82808936370000 -3.53888585660000
H  0.09524067960000 -2.47072040680000 -0.36668888790000
H  1.22566237340000 -2.89308310830000 -1.42586887770000
H -1.00902725180000 -4.21575840890000 -0.82100994100000
H -2.37389324140000 -4.50850350030000 -1.48024336400000
H -1.24476185730000  2.68626364340000 -0.46182910770000
H -0.95602709950000  1.57922645760000  0.76692893990000
H  1.59833313080000 -0.76569372070000  1.08434633330000
H  2.55055320180000  0.50711171040000  1.22961481180000
H  0.70715449290000 -2.29109042250000  2.23116433020000
H  1.26175037630000 -3.10935419950000  1.02035161300000
H -0.05233793120000  1.19234307670000 -1.43686436110000
H  1.34723211300000  0.83158061390000 -0.88491811200000
H -2.69193880170000 -0.33121258180000 -1.49310467020000
H -1.79805824850000  1.00541208120000 -1.41528874480000
H -3.21831057570000 -3.57662568300000  2.18396415210000
H -2.37120325290000 -3.76127717900000  0.81692346620000
45
Energy/monomer =  -0.0644087  +-  0.00272629  eV
O  1.53754403860000  0.54584715750000 -1.47110453210000
O -0.36669098840000  0.68448524110000  0.30361262480000
O -2.83180189680000  1.24745435510000  0.07131830440000
O -0.71769048500000  2.14709701090000  2.42157209030000
O -1.87597018490000 -0.11987898250000  2.41907195780000
O -0.41475290400000  0.17340379660000 -2.93480651330000
O -2.58469938590000 -0.56711312980000 -1.69048093160000
O  0.78249408520000 -1.68221376380000 -0.36294660110000
O -1.63896953740000 -1.81128792710000  0.36844453750000
O -0.03410887020000  3.52047823160000  0.34199820150000
O  1.55218495930000  1.52740906480000  3.47889206430000
O  0.88843367990000 -0.51327993570000  2.10170594810000
O  2.02816370950000  1.88093954910000  0.87796440910000
O -1.06512545040000  2.28628694000000 -1.73866421680000
O -1.90126344590000 -2.99378733470000  2.58552529060000
H  2.09348532020000  1.05811291480000 -0.83858016360000
H  0.55654535240000  0.54702307190000 -1.09554497740000
H -0.27746000310000  1.21327612900000  1.13126589260000
H -0.94740040730000  1.30025806490000 -0.20391197320000
H -2.79791286730000  0.50093296260000 -0.59824913530000
H -2.64992305220000  0.86154283810000  0.93751928470000
H  0.18797194750000  2.08883394200000  2.91154081020000
H -1.38265023340000  1.45918378180000  2.78239289500000
H -1.59120006770000 -0.26323123590000  1.44317172540000
H -2.11569065940000 -1.04558923450000  2.72099625800000
H  0.55891672440000  0.10886749740000 -2.71957947730000
H -0.57694290570000  1.10631904520000 -2.73827723800000
H -1.74238092700000 -0.25251081620000 -2.05998859960000
H -2.90858176650000 -1.29147297420000 -2.28020820010000
H  1.28724668390000 -1.01218439310000 -0.81913055070000
H  1.28152407610000 -2.27473912800000  0.14876024530000
H -0.70214400770000 -1.51360432910000  0.12511089950000
H -2.18283744420000 -1.54126466700000 -0.44946284310000
H  0.78040191670000  3.06604864820000  0.68510066460000
H -0.57877848780000  3.45226743340000  1.13878042040000
H  2.14715056730000  1.74665926060000  4.24982736060000
H  1.54496382420000  0.52190164890000  3.37690682340000
H -0.08759176340000 -0.66889828000000  2.23755828770000
H  0.92159545640000 -0.58680151380000  1.15535792300000
H  1.28140593560000  1.30485294090000  0.83985170260000
H  2.24007525860000  2.02394119420000  1.80883812420000
H -2.01732649300000  2.24255477180000 -1.39194093520000
H -0.68203088860000  2.90937269360000 -1.03949414490000
H -2.03654966560000 -3.91132126340000  2.28833421380000
H -1.95133038840000 -2.50165054150000  1.71202678420000
45
Energy/monomer =  -0.190409  +-  0.00297274  eV
O  0.97464398870000 -1.21769954360000 -0.70111643770000
O -1.77342330640000  0.07552246080000  0.78481620520000
O -4.13852988410000  1.83452119130000  0.04243858130000
O -0.78449707330000  2.00466523230000  3.13037879850000
O -3.31256233270000  1.04887228360000  2.74171345870000
O -1.18813549750000 -0.43450245600000 -2.07701300870000
O -3.82045957050000 -0.42308984820000 -1.29348419600000
O -0.92214496270000 -2.47704444790000  1.10679296700000
O -3.62206242770000 -2.26675107140000  0.82223078980000
O  0.02762836860000  3.38483857070000  0.95923208300000
O  0.29455966250000 -0.41758102950000  2.70896896070000
O -1.53033708770000 -1.75730691370000  3.57979498320000
O  0.95786393990000  0.98371683330000  0.73458631020000
O -1.45204937590000  2.08958446280000 -0.93248495090000
O -4.07818535220000 -1.39518782920000  3.31954979880000
H  1.23192984180000 -0.47151106900000 -0.14526780730000
H  1.65843284690000 -1.88419634350000 -0.81224446280000
H -1.10854406550000  0.62229400130000  0.21434289670000
H -2.56769404260000  0.10293080330000  0.21743326570000
H -4.43719931330000  1.06911895880000 -0.48832257620000
H -3.88893781320000  1.47662291710000  0.94214326670000
H -0.16811814100000  1.29744814470000  3.21636634530000
H -1.70131030200000  1.82751948410000  3.40703707780000
H -2.58653936390000  0.55357572380000  2.30456120580000
H -3.81797331760000  0.29653410750000  3.16972510220000
H -0.39975844040000 -0.81478009850000 -1.72348158770000
H -0.97671713050000  0.56035073790000 -1.95239417480000
H -2.89788479310000 -0.58140909760000 -1.61096457700000
H -4.36481770070000 -0.56138382360000 -2.08752574770000
H -1.33381682870000 -1.64119562950000  1.37925494810000
H -0.36766456340000 -2.21631048210000  0.37614284030000
H -2.75644463860000 -2.58347181020000  0.52999255930000
H -3.99486380880000 -1.84041427310000  0.04651615130000
H -0.46380700880000  4.17377919670000  0.89093900110000
H -0.28519476410000  2.87963779530000  1.73981004000000
H -0.26247178730000 -1.01004942830000  3.16923385530000
H -0.26430407080000 -0.14884039460000  1.98853051010000
H -2.48777649860000 -1.60866651490000  3.57727378980000
H -1.27913381440000 -2.35510850220000  2.85301918280000
H  0.80539085650000  1.95793395080000  0.63760910170000
H  1.15741272050000  0.68564961190000  1.67907098180000
H -2.34160321740000  2.00557643520000 -0.55123830530000
H -0.90820024570000  2.67312403810000 -0.42792271960000
H -4.81102425210000 -1.78353750740000  3.83137097870000
H -4.03855711850000 -1.87161692380000  2.38632028210000
45
Energy/monomer =  0.159885  +-  0.00282606  eV
O  2.52948986580000  0.28651994090000  0.13862638790000
O -0.02316936750000  0.20304633660000 -0.96126749980000
O  3.44681996540000  2.37272739730000 -0.81957278830000
O  1.15590092730000  1.92608967440000 -2.10284756300000
O -0.64232000120000  3.07985823270000  2.33505170560000
O  0.85142805720000  2.29829919040000  0.46374823110000
O  1.88902100790000  4.28572869130000 -0.64865789340000
O -0.62251581820000  0.43699694030000  1.42703060790000
O -2.72397024090000  1.83139749820000  2.46401589910000
O  1.52778800960000  4.42613834660000  2.31373446580000
O -1.74152010380000  2.12409850100000  0.12797586470000
O -0.63265843080000  3.70332238830000 -1.44904557540000
O  1.39242946600000  1.26856561290000  2.80926988420000
O  3.19630430510000  2.71111693440000  1.73489574130000
O -0.30235160340000  4.92140099880000  0.65895089020000
H  3.15694914260000  0.89194359560000 -0.34408771190000
H  3.05149133610000 -0.43301341700000  0.46574348200000
H  0.35308888690000 -0.35685629420000 -0.14631099730000
H -0.87440583720000  0.54580691760000 -0.57381367140000
H  3.47001019640000  3.36275557470000 -0.94136516590000
H  3.48030657790000  2.24550204150000  0.11705730140000
H  2.09478476690000  1.87958075710000 -2.06168648280000
H  0.79694765810000  1.00267128900000 -2.06994706940000
H -0.84191264880000  3.90084567450000  1.80669596060000
H  0.29929250080000  2.83411552530000  2.10667149470000
H  1.74089994970000  2.73518906510000  0.39933202450000
H  0.78343393060000  1.65706780790000 -0.30785153040000
H  1.85177868870000  5.16780709310000 -1.02826009180000
H  1.16282796240000  3.79379805440000 -1.13738102210000
H -1.46534395620000  0.87350571200000  1.76883005150000
H -0.08446986580000  1.20687762550000  1.12732029910000
H -3.27521500000000  1.38611719030000  3.08616517020000
H -1.99925197000000  2.34158271500000  2.92382088890000
H  0.70251163340000  4.00059164470000  2.71111395200000
H  1.16980219220000  5.13813490050000  1.75955298960000
H -2.23860163700000  2.13602996430000  0.98993078940000
H -0.79041390200000  2.22529462450000  0.44970299870000
H -0.30273105750000  3.03005326780000 -2.05668879530000
H -1.25368909320000  3.16610392570000 -0.89261074970000
H  0.60612966840000  0.64180044860000  2.59647201480000
H  1.80616083690000  1.41842206150000  1.86172465930000
H  2.61629566970000  2.30058386940000  2.46712969620000
H  2.90149604320000  3.65304735510000  1.81958378490000
H  0.46780072340000  4.34598969760000  0.52498981250000
H -0.84608777210000  4.87204092160000 -0.14979286490000
45
Energy/monomer =  0.0589164  +-  0.00240273  eV
O  0.76055146100000 -0.96591768570000  1.98524761060000
O -1.62128853780000 -0.34931387420000  1.96049477970000
O  2.19612151640000  1.10243325650000  1.05887253570000
O -0.22510730060000  1.42013885580000  0.22919381060000
O  0.70227006050000  2.40856183530000  5.38386320170000
O  0.09755402980000  1.58922271490000  2.82795180330000
O  1.31866571430000  3.51139251400000  0.82652347670000
O -1.33381245150000  0.11181831300000  4.36706199630000
O -1.68220879180000  2.57344886030000  4.81191068890000
O  1.86630767970000  3.38022191340000  3.42769691730000
O -2.38033223850000  1.91582687200000  2.34760815200000
O -1.33521037890000  3.72200838680000  0.89032583270000
O  1.05337308540000 -0.48070745570000  4.86103351390000
O  2.61047986030000  0.94903261610000  3.45868063180000
O -0.49180944690000  4.10197874290000  3.24795436120000
H  1.13916284620000 -0.39174428890000  1.28269580530000
H  1.04048795240000 -0.42772602500000  2.75203668410000
H -0.72189570780000 -0.70976405230000  1.86553689530000
H -1.89446641950000 -0.51487873160000  2.89249563220000
H  2.78011274910000  1.81223132990000  0.72676905220000
H  2.54195495650000  0.94230425860000  1.98373263920000
H  0.72619348240000  1.59806726560000  0.48589971610000
H -0.25913994280000  0.85631675730000 -0.57994853520000
H  1.24239127820000  2.80827925520000  4.70721269650000
H  0.89450203620000  1.48747432590000  5.48992804700000
H  0.99276989160000  1.27588308200000  2.57741217570000
H -0.53571215000000  1.33756952780000  2.09095191470000
H  1.01240432950000  4.35851786620000  0.45566187060000
H  0.44386451500000  3.21858146380000  1.24269756790000
H -0.91968860130000  0.62733212450000  3.60645116700000
H -1.96615845140000  0.64284700850000  4.84246668270000
H -1.57148261010000  3.49527497840000  4.55334379220000
H -0.83204548690000  2.19118465790000  5.16420941850000
H  2.15322654240000  3.49337128250000  2.47272176750000
H  0.94660263320000  3.69973862800000  3.37882459630000
H -2.50612150470000  1.86690805500000  3.27913090550000
H -2.18797044820000  1.01564108480000  1.99771440910000
H -1.89857397580000  3.23351736710000  1.64887098610000
H -1.22749902720000  2.96662841350000  0.27169294080000
H  1.40269697220000 -1.08025951300000  5.52220628960000
H  0.12220660030000 -0.63452903990000  4.66436880370000
H  2.11851402880000  0.44372919030000  4.22408487600000
H  2.34673760050000  1.86984781780000  3.64937919850000
H -0.93024584600000  4.15037756170000  2.42329556440000
H -0.57108405490000  3.13342006470000  3.52372250420000
45
Energy/monomer =  0.0354453  +-  0.00276037  eV
O  1.22283806970000  0.50711857890000  1.26882120910000
O -1.23945718580000  0.18772953890000  1.41333430230000
O  0.95682082980000  2.90909553130000  0.48510217960000
O -1.40811382910000  2.31902222880000  0.26533538760000
O  1.02715796360000  2.03777778830000  5.24652161720000
O -0.17642793020000  2.31888003980000  2.91151707300000
O  0.32705019850000  4.93615854450000  1.87324437420000
O -0.92290164680000 -0.18387406170000  3.77984269890000
O -1.45208574790000  1.63285858340000  5.34327780690000
O  1.15388628270000  4.29064593590000  4.33046144930000
O -2.78552022290000  1.65480183300000  3.10701891590000
O -2.01666538500000  4.00978708830000  1.97251934450000
O  1.65639339830000  0.00775194170000  3.75704413960000
O  2.42986200820000  2.39530891950000  2.85540516120000
O -1.16656152910000  3.96596366390000  4.52876267730000
H  1.48067736200000  1.41335655560000  1.36661384300000
H  1.64810826690000  0.10595251850000  2.04011633510000
H -0.22500107040000  0.23646008250000  1.23858780810000
H -1.37006756920000 -0.51994252330000  2.11204355860000
H  0.96207445790000  3.71943611450000  1.08397413970000
H  1.84639406700000  2.71315485230000  0.20411564510000
H -0.44206936140000  2.31805800310000  0.19745929090000
H -1.62441727050000  1.34624673970000  0.45762978980000
H  0.80617426430000  2.13775175060000  4.31197584830000
H  1.40044846700000  2.93467369570000  5.40883888410000
H -0.89692807790000  2.18598887660000  2.28189215710000
H  0.67742286200000  2.45760449650000  2.46131641410000
H -0.59853312770000  4.64376255570000  2.17986811150000
H  0.14241174540000  5.33241308860000  1.05396381360000
H -0.67096923650000  0.57283007650000  3.24142764150000
H -1.37529869920000  0.15786087510000  4.62689742730000
H -1.80917414910000  2.50563794200000  5.53062902770000
H -0.49277922230000  1.79887122840000  5.39650173860000
H  1.01216277860000  4.66288562120000  3.42621375330000
H  0.16674041180000  4.15683901280000  4.57196471690000
H -2.54468599990000  1.22031012540000  3.95426772630000
H -2.50220519200000  0.94885253510000  2.46446475360000
H -2.74478430520000  3.48495490050000  2.30550868290000
H -1.92717085950000  3.44805815620000  1.17039562970000
H  0.91004189740000 -0.54449759680000  3.90901046780000
H  1.63124541030000  0.41394998460000  4.65831512250000
H  2.47933206060000  1.62443297460000  3.44024804950000
H  2.13427563170000  3.15738330720000  3.38219043930000
H -1.99268121980000  4.34190239660000  4.26537661440000
H -1.04935848980000  3.26280647430000  3.75091600570000
45
Energy/monomer =  0.119506  +-  0.00262514  eV
O  1.34918472120000  0.31248574820000  1.62216900200000
O -0.98922125330000 -0.64752294080000  1.58626502220000
O  1.03864059960000  2.88129356290000  1.20405973050000
O -0.45791106390000  0.85693162800000 -0.28572024260000
O -1.48850466980000  1.92497998340000  5.01355936110000
O -1.03618027490000  1.88073409410000  2.35866800180000
O -1.08549025420000  4.69821186500000  1.44184950420000
O -2.42878558460000 -0.50114031030000  3.60044892530000
O -3.67126902910000  1.69107123550000  3.56566303750000
O  0.01545608830000  3.89716829660000  3.85000252070000
O -3.14755938620000  0.98417960040000  1.19392943660000
O -1.69532629710000  2.91550471020000  0.06682895800000
O  0.05954689760000 -0.12532221600000  3.82643056320000
O  1.45839427380000  1.95268411390000  3.82665979570000
O -2.66202216280000  3.78155827280000  3.30454393760000
H  0.92830265160000  1.15198889020000  1.23500346300000
H  1.77235842820000  0.65627068440000  2.39913386450000
H -0.05411714460000 -0.43156793810000  1.82550109460000
H -1.31290813440000 -0.91755553290000  2.48149763270000
H  0.44394860350000  3.63989444880000  1.09930427430000
H  1.58397718870000  2.85869772040000  2.04068566540000
H -0.04225068240000  0.43388320550000 -1.01999468030000
H -0.91318023140000  0.18236893450000  0.24806277210000
H -1.62393460840000  1.65900369070000  4.05429780820000
H -0.75828741400000  2.50428560830000  5.20006720890000
H -1.66182108620000  1.61279304590000  1.61707869580000
H -0.35021914610000  2.37520226980000  1.78617090520000
H -1.42216108520000  3.96004162430000  0.76067341230000
H -1.63213613710000  5.47824136370000  1.30256703820000
H -2.90698798730000  0.32026832800000  3.33688310710000
H -2.98256617650000 -1.15921140440000  4.04258648690000
H -3.33747411510000  2.71411369590000  3.42425900810000
H -3.24046163960000  1.33861540110000  4.31606053450000
H -0.22216486250000  3.04074220230000  3.42436415460000
H -0.27562883740000  4.57333309010000  3.15962631680000
H -3.58729779040000  1.25226141200000  2.07970500080000
H -2.91167980620000 -0.00014059690000  1.21125481500000
H -2.27327100920000  2.17766499130000  0.30220998330000
H -0.90379661420000  2.55221130150000 -0.47196941050000
H -0.51765395710000  0.17492163520000  4.55154679800000
H -0.02720455140000  0.68870937460000  3.24372516630000
H  1.01737172900000  1.12906891950000  4.16193456190000
H  1.05620536060000  2.76776700060000  4.31785192580000
H -1.90643950570000  3.94967526460000  2.66393816990000
H -2.23518218280000  3.65866548100000  4.16035847260000
45
Energy/monomer =  0.0132173  +-  0.00237071  eV
O  0.74924391690000 -0.29365281000000  1.20114727370000
O -1.50628956800000 -1.78654338950000 -0.01583015120000
O  0.50587743360000  2.10384339150000  1.01671790060000
O -1.31627166180000  0.74062036400000 -0.17778186540000
O -2.76990059070000 -0.05933137140000  4.73731375500000
O -2.13978128390000  0.06451070280000  2.27735618130000
O -1.79895407360000  2.95220008370000  1.63445270390000
O -2.06739814790000 -2.37831830060000  2.39005185180000
O -4.53971629110000 -1.14892646130000  3.07486730790000
O -3.03217739310000  2.33866804200000  3.96952573830000
O -3.85523899460000 -0.76355139250000  0.45927394080000
O -3.51388837400000  1.64135683390000  0.05711276280000
O -0.24201314370000 -0.84505858960000  3.59617127800000
O -0.33934093580000  1.63487937040000  3.41176316750000
O -4.69364176060000  1.40128608230000  2.33961182870000
H -0.20052230500000 -0.07840293070000  1.20428898800000
H  0.93015876600000 -0.77330630240000  2.01528544130000
H -0.76090554120000 -2.23550357620000 -0.46224808590000
H -1.63420011860000 -2.08319103830000  0.90137007020000
H  0.13557780730000  2.15404015090000  1.97819506330000
H  1.12233620200000  1.29737145000000  1.04280123130000
H -0.43503422710000  1.04818974660000  0.22733267830000
H -1.30532344980000 -0.22229561350000 -0.34280139090000
H -2.79278081720000  0.94180536880000  4.85445904080000
H -1.84425307300000 -0.30497200270000  4.79485117420000
H -2.66514004580000  0.68029249510000  2.90992973230000
H -2.71879139500000  0.20694256620000  1.47668114590000
H -2.52339180100000  2.62698765520000  1.00713385710000
H -1.11999073530000  3.11832802040000  0.95266067620000
H -1.34111558830000 -2.18162386130000  3.08787166380000
H -2.64464031930000 -1.59495963150000  2.45260440470000
H -3.81511435370000 -0.84943790370000  3.74430606750000
H -4.95024624450000 -1.95470194660000  3.41603098530000
H -3.91756136760000  2.04178436560000  3.61484862030000
H -2.56462618450000  2.69250746070000  3.19435861900000
H -4.04450734030000 -0.87055286550000  1.45150800640000
H -3.36647142920000 -1.55010629970000  0.14893134440000
H -4.00230580020000  0.82311122160000 -0.29249962010000
H -2.56671484300000  1.42518413590000 -0.22329207300000
H -1.00213828560000 -0.41738143190000  3.14505617400000
H  0.25356198480000 -0.04513944890000  3.98048831560000
H -0.96147508600000  1.23802991830000  2.73760246640000
H -1.02765235160000  2.13617126920000  3.93913274420000
H -4.28542869890000  1.44996985420000  1.49432137800000
H -5.03428229770000  0.50527244590000  2.50371344200000
45
Energy/monomer =  0.117732  +-  0.00279786  eV
O -0.35095011690000  0.32731300310000  1.73937376840000
O -2.02548808310000 -0.25908136620000  0.07838832990000
O -0.48474980590000  2.92318645350000  2.34953970400000
O -2.11992486410000  2.27357861710000  0.42683764920000
O -3.28145553370000 -0.46260464520000  4.78660846450000
O -2.75194550860000  0.94810769320000  2.57308548940000
O -3.07246980100000  3.44289583570000  2.82466795140000
O -2.57839625700000 -1.50499240430000  2.19391943080000
O -5.09663649990000 -0.95395400590000  3.13786406150000
O -3.41144586570000  2.17900888100000  5.06302119630000
O -4.48785843200000  0.02348955100000  0.81594852250000
O -4.61074279260000  2.57853254860000  0.92713188310000
O -0.61323178950000 -0.81785633980000  3.96859790010000
O -1.11806631680000  1.50835417880000  4.26235154170000
O -4.97868252720000  1.54602773990000  3.23553342710000
H -0.12143720780000 -0.12705176020000  2.55463987990000
H -0.23137326320000  1.29165976110000  1.85669383490000
H -1.21628995570000 -0.19274354720000  0.58711688870000
H -2.43911198910000 -0.97399244520000  0.65270445530000
H -0.18535044580000  3.85225682570000  2.33902456880000
H -0.75072785720000  2.81103732090000  3.32752735490000
H -1.51969882650000  2.55063783030000  1.05986741190000
H -1.86636024520000  1.32912094630000  0.29635923870000
H -3.94923892360000 -1.10403981540000  4.42437388430000
H -2.95238916600000  0.03324768420000  4.00013081390000
H -3.09016896390000  1.50396426000000  1.83690784990000
H -2.05722362210000  0.35360495640000  2.07993242120000
H -3.78454215850000  3.45627094040000  2.06072304280000
H -2.21910804050000  3.30264425290000  2.41450943750000
H -1.81203025320000 -1.31347595240000  2.81867930260000
H -3.37486606130000 -1.58220911710000  2.68562066060000
H -5.20829392120000  0.01230634530000  3.36079593160000
H -5.39198565360000 -1.03633109590000  2.18255992150000
H -3.65809244450000  1.22938063530000  5.19309200060000
H -3.71668160020000  2.53939136340000  4.16442968630000
H -4.10540506640000 -0.03278357450000  1.75827466820000
H -3.64044265690000  0.13423626320000  0.28727874880000
H -5.00226426710000  1.69658549910000  0.64664791390000
H -3.96934635670000  2.78759459920000  0.23197815710000
H -0.23257205470000 -1.35950138250000  4.66335536700000
H -1.01125671270000 -0.08209560210000  4.42049299890000
H -1.74399767760000  1.43108737800000  3.54149552100000
H -1.75633497360000  1.88896579540000  4.91673694020000
H -4.01890163180000  1.41454380420000  3.30855874310000
H -5.20615521120000  2.22168942020000  2.58235887810000
45
Energy/monomer =  0.0533247  +-  0.00298451  eV
O -0.20430673900000  0.59047278170000  1.36758603960000
O -1.61574856580000 -1.29994348260000  0.26610888490000
O -1.59685639170000  2.15125624220000  2.59807579390000
O -2.38485803660000  1.00766749650000  0.05081861380000
O -3.37508226030000 -1.34657495040000  4.91748757720000
O -3.27901658290000 -0.41962569190000  2.54359535890000
O -4.06301762790000  2.17390358080000  2.18569858640000
O -2.09348530730000 -2.78108790570000  2.57574134700000
O -4.69014396450000 -2.67625260170000  3.15861868010000
O -4.52863335780000  0.82309811380000  4.57663510750000
O -4.13535095240000 -1.96536288880000  0.44287424250000
O -4.78615888520000  0.54782671800000  0.61562263890000
O -1.10827550080000 -0.79288478020000  3.52573508020000
O -1.97757011230000  1.24395236560000  4.94795513700000
O -5.73457332320000 -0.46102395700000  2.82405416110000
H -0.82022096700000  1.27983685240000  1.75277450110000
H  0.51709443700000  0.98314088990000  0.83755154510000
H -0.98609630730000 -0.70369792780000  0.57034334990000
H -1.64299319390000 -2.03018632450000  0.97819777300000
H -2.52842710330000  2.18095414200000  2.23660102530000
H -1.57525075620000  1.79485428480000  3.55478221450000
H -1.69109776650000  1.53874614520000  0.57439557680000
H -2.21092824950000  0.06369925980000  0.23801236000000
H -3.65304603750000 -2.07340299990000  5.54552905100000
H -3.62190205030000 -1.60804264340000  3.98553941570000
H -3.40983650910000 -0.00569510700000  1.62882814040000
H -2.32152229330000 -0.66918893430000  2.63935081090000
H -4.02306460550000  1.69719052970000  3.02828357680000
H -4.52512232470000  1.49453719350000  1.60913283460000
H -1.61661372550000 -2.20998893150000  3.18233418340000
H -3.04027995790000 -2.67249396400000  2.69895632300000
H -5.37781827780000 -1.96599253440000  3.05686739240000
H -5.09195055350000 -3.59891461770000  3.06478174910000
H -3.98922081750000  0.05013793810000  4.86643996650000
H -5.32238344230000  0.39318421480000  4.19374641750000
H -3.28538625160000 -1.98922074570000  0.03134198050000
H -4.09584504800000 -2.23539541360000  1.39586468910000
H -4.79328136950000 -0.37765433920000  0.30988199680000
H -3.92657350050000  0.97682581610000  0.30040086670000
H -1.42716344440000 -0.33117288320000  4.41425028310000
H -0.41518961720000 -0.18536797890000  3.15144495560000
H -2.89801222640000  1.39679702110000  4.68615938560000
H -1.93542423490000  1.15307791730000  5.87993293370000
H -5.96424360510000 -0.08441281920000  1.97936060440000
H -4.73777618430000 -0.15630152010000  2.89887990690000
45
Energy/monomer =  0.205352  +-  0.00259502  eV
O -0.94231516330000  1.09400239660000 -0.21390562470000
O -1.12195687870000 -1.09636892700000 -1.10274942580000
O -3.32495603390000  2.23206380800000  0.31959687440000
O -3.29197862780000  0.20187339560000 -1.69001429390000
O -2.72086769170000 -1.54810976980000  3.47098633260000
O -3.59826276270000 -0.32401914030000  0.76957401690000
O -5.58499544610000  1.35506272440000 -0.25616246940000
O -1.87939274910000 -2.14903184270000  1.05815010000000
O -4.40086861300000 -2.53017751350000  1.86444550660000
O -5.04792238130000 -0.11077456190000  2.89290283250000
O -3.75944648750000 -2.58944389070000 -0.50139925540000
O -5.44592586360000 -1.03158311160000 -1.40823748900000
O -1.59004056290000  0.45393534230000  2.19967023170000
O -3.54405589230000  1.86182203800000  2.68886892170000
O -6.43222052140000 -0.80570328360000  1.02425164230000
H -1.36063096110000  0.25304117550000 -0.46115217010000
H -1.75761384960000  1.54022891200000  0.19951362930000
H -0.72245921360000 -0.26634952070000 -0.74358915230000
H -0.84492020200000 -1.74245753730000 -0.45603739900000
H -4.25600713690000  2.16465744850000 -0.06087299420000
H -3.59914322400000  2.35185437450000  1.27137685630000
H -2.92079167020000  0.92262352980000 -1.19407759530000
H -2.63886269620000 -0.52739079700000 -1.80548530330000
H -3.54074169650000 -0.95145268520000  3.56202462830000
H -2.01992970090000 -0.93923061470000  3.39242096610000
H -3.89459709750000 -0.55073422190000 -0.15958114390000
H -3.71121255190000  0.69599966290000  0.86205759780000
H -5.87732851770000  0.70084909570000  0.41625579480000
H -5.59656739410000  0.81677527470000 -1.05993921440000
H -2.03607847920000 -2.31906137020000  2.03654392890000
H -2.48419248380000 -1.48171383540000  0.68521639380000
H -4.15031566170000 -2.89311953560000  2.72194834250000
H -3.95115659790000 -1.69282158510000  1.75786547540000
H -4.44878531850000  0.00283292620000  2.14800015500000
H -5.93714048960000 -0.35379414980000  2.57114995550000
H -2.82816375020000 -2.75599683990000 -0.49413203760000
H -4.05476050940000 -2.74830621120000  0.45954558690000
H -4.86711094070000 -1.83606891540000 -1.18664830090000
H -4.78169161660000 -0.36801965540000 -1.80605631520000
H -1.75083872180000 -0.25402153500000  1.54647611210000
H -0.90457611600000  0.94458131910000  1.66170838640000
H -4.25715041470000  1.43410762440000  3.24273954740000
H -2.74159164610000  1.29096898420000  2.65170175840000
H -6.57006710890000 -0.78945011050000  0.05594899010000
H -5.70466506820000 -1.45758135950000  1.24901029390000
45
Energy/monomer =  0.0275356  +-  0.00262702  eV
O -0.78856741610000 -0.41093099860000  1.02621676780000
O -2.45400263310000 -2.20872860110000  0.97875447330000
O -2.33041438890000  1.26878113320000 -0.18131274020000
O -3.26351100590000 -1.23999149290000 -1.18188543420000
O -5.00047142700000  1.01664389820000  3.62190079750000
O -4.19521802970000 -0.08853779940000  1.15722929030000
O -4.55184263030000  1.63044761100000 -1.11188368150000
O -3.11838419100000 -1.63823020160000  3.21764743470000
O -5.67300505010000 -1.23843388910000  3.19754208690000
O -5.85473781480000  1.73415709910000  1.14180476190000
O -4.95961943850000 -2.53237729090000  1.21321299460000
O -5.80870423660000 -1.21125943300000 -0.87156542300000
O -2.40922938460000  0.62793648050000  2.71745484250000
O -3.53705669300000  2.62797661990000  1.66920416990000
O -7.22462038930000 -0.27176772420000  1.09648603790000
H  0.16644690250000 -0.51853364630000  0.83699007820000
H -1.11404336750000  0.40617552140000  0.48920745340000
H -1.76247996710000 -1.58511596470000  0.78914649760000
H -2.52633559570000 -2.21383638250000  1.94759519700000
H -3.08767025780000  1.41382174610000 -0.88680903120000
H -2.71782062800000  1.81843901130000  0.56418560170000
H -2.82626316770000 -0.52664771070000 -0.68248813930000
H -3.09723092510000 -1.96031635150000 -0.60396530850000
H -5.52351822250000  1.77912795970000  3.22759926890000
H -4.09692715370000  1.18385897300000  3.33547287780000
H -4.60965554640000 -0.98679703350000  1.01619967930000
H -3.98556429660000  0.16038048260000  0.21255069880000
H -5.00591095360000  1.09344206420000 -1.76998800420000
H -5.16826203380000  1.80860789080000 -0.31157951350000
H -4.14670448490000 -1.71847841560000  3.29843114490000
H -2.77318217590000 -0.87165790750000  3.70250685750000
H -5.37607096990000 -0.35945247970000  3.54833007230000
H -6.25226523320000 -0.95886976580000  2.51048710110000
H -5.14791232610000  1.03358340660000  1.35467660070000
H -6.68824671160000  1.13492675320000  1.13174437680000
H -3.98045655470000 -2.76641317910000  1.08933985570000
H -5.24907662720000 -3.04014044670000  2.01857453160000
H -5.70394862510000 -2.08195584700000 -0.38142918130000
H -4.93937731490000 -1.07529592820000 -1.23579733310000
H -2.96517386240000  0.14326144590000  2.02247082770000
H -1.47365149160000  0.43968214120000  2.28992375850000
H -4.49245896650000  2.46957414990000  1.67779221290000
H -3.21604297640000  1.86511035810000  2.22139806720000
H -6.74655574610000 -0.68511418600000  0.29733635270000
H -7.75297569090000 -0.96541639910000  1.35571293380000
45
Energy/monomer =  -0.00741581  +-  0.0031815  eV
O -0.08071539470000  0.36583769770000  0.22471914990000
O -0.63749491700000 -2.09593115800000 -0.04990764630000
O -2.30054511120000  1.77634060000000 -0.01034274270000
O -2.48652600360000 -0.70889911130000 -1.20121295000000
O -2.32177656200000 -0.05151843260000  4.07437127000000
O -2.38371220230000 -0.33311283490000  1.40634587370000
O -4.49099079700000  1.25098010710000  0.94310202130000
O -0.27785564250000 -1.96671902180000  2.48067734100000
O -2.69786125570000 -2.46536132790000  3.44349081220000
O -4.43293105500000  1.73592154790000  3.39069895320000
O -2.80374092200000 -2.77806715590000  0.87332983310000
O -4.69226675790000 -1.19860827270000  0.00242320550000
O -0.08887242370000  0.59229873430000  2.79072793370000
O -2.08901340610000  2.03870479640000  2.58651472300000
O -4.75779602900000 -0.72309320920000  2.68386106310000
H  0.15724746880000  0.43759978980000  1.12624453360000
H -0.56404011130000  1.17274067160000 -0.08100468890000
H -0.38123487610000 -1.13481582650000 -0.08999542600000
H -0.26313002250000 -2.38054422170000  0.79125632040000
H -3.27718015630000  1.93673680570000 -0.01799272360000
H -2.23837590570000  0.85731492700000  0.44586580790000
H -1.90464368640000  0.06098995940000 -1.15020914170000
H -1.91458585160000 -1.43959945450000 -1.51102333390000
H -3.16877430350000  0.43782249080000  4.27839744790000
H -2.33306429110000  0.19602419920000  3.11489646870000
H -1.56260347660000 -0.84744822950000  1.58737337620000
H -2.84000074760000 -0.96158384870000  0.71937815560000
H -5.00422121870000  0.57764271370000  0.46026707720000
H -3.92831356980000  0.76391097800000  1.62169259180000
H -1.08176412900000 -2.23369676300000  2.95454600650000
H -0.10207351990000 -1.07313933540000  2.81654756310000
H -2.46705329680000 -1.54099585510000  3.98281526360000
H -3.18269105920000 -3.01662309260000  4.05855881250000
H -4.80272149900000  0.79771320420000  3.54238836370000
H -4.77268079060000  1.88990499240000  2.50404455560000
H -1.90470743740000 -2.94527442530000  0.56127887430000
H -2.82696248200000 -2.82100586990000  1.83855915860000
H -4.13488208780000 -1.96428564230000  0.34805126890000
H -4.19666653840000 -1.11996416240000 -0.88440846230000
H -0.93051598080000  1.15117690300000  2.88385156880000
H  0.58787713680000  0.84729825050000  3.36762186910000
H -3.01160175400000  2.08198143840000  2.96925938140000
H -2.07576997740000  2.06180197040000  1.58284355770000
H -3.90604926820000 -1.15660060080000  2.83471160980000
H -4.96494944870000 -0.91902143350000  1.70407986620000
45
Energy/monomer =  0.055786  +-  0.0024405  eV
O  0.54128057470000 -0.45212458380000  0.56370521040000
O  0.24452212310000 -1.85795183240000  2.95806014350000
O -1.82958177330000  1.46247718610000  2.11301373030000
O -1.76024075770000 -0.88182242700000  1.50803520760000
O  0.91628868460000  2.34111971800000  4.85239598140000
O -1.02316160140000  0.06565978390000  4.42395772320000
O -3.50553847010000  0.25056621680000  3.57004335810000
O  1.20958281970000 -0.43573571860000  4.85657217190000
O -0.59898628110000  1.31611726510000  6.92984488220000
O -2.89496062370000  0.78286617300000  6.03328595930000
O -0.14906657030000 -2.62465558080000  5.24611759310000
O -2.12906678860000 -2.36624428330000  3.58046468390000
O  0.57278729070000  1.02836052950000  2.67477597070000
O -1.46740827320000  2.59696301760000  4.23676687050000
O -2.56565908270000 -1.60858543720000  6.24799320940000
H  0.87747060470000 -0.09645916470000 -0.27515591890000
H  0.81525527950000  0.20977339170000  1.31034461870000
H  0.50291073630000 -1.49849502670000  2.06017482680000
H  0.99165591140000 -1.66203677600000  3.53956216070000
H -0.89026905920000  1.25327244210000  2.12461981700000
H -1.86099483480000  2.24456612590000  2.74693204060000
H -2.06959784970000  0.06934055680000  1.57208121320000
H -0.97651608140000 -0.75514664020000  0.95017000040000
H  0.71904666470000  1.86122828420000  5.68080309570000
H  0.15280788080000  2.87468434370000  4.70663750580000
H -1.29362297380000 -0.56702305800000  3.74720614100000
H -1.85529874240000  0.40663333880000  4.81292945110000
H -2.95683459000000  0.71049949770000  2.90807356820000
H -3.51350535050000 -0.71021835910000  3.39298050350000
H  0.29411844570000  0.05686720590000  4.88456644010000
H  1.86903712450000  0.25049035010000  4.88970442450000
H -1.44391520810000  1.19188393850000  6.48051865150000
H -0.82298697690000  1.82226082690000  7.77667109540000
H -2.87440743640000 -0.12452303020000  6.49201741930000
H -3.44904913600000  0.56879456470000  5.25077894550000
H  0.06285133780000 -2.34024791370000  4.34069251720000
H  0.17682935450000 -1.87293707010000  5.73838538120000
H -1.36880495740000 -2.62167695210000  4.07581733340000
H -1.68173939240000 -1.94017617930000  2.80451001170000
H  0.28388977220000  0.26556189870000  3.20231495340000
H  1.06617936470000  1.66682372870000  3.30554110500000
H -1.04765228420000  1.71080941290000  4.11852311250000
H -2.31620701270000  2.54976793870000  4.74484333820000
H -2.95344409810000 -1.92512588920000  5.38071710750000
H -1.91389712780000 -2.24012669830000  6.27225200720000
45
Energy/monomer =  0.00026307  +-  0.00240391  eV
O -2.68994882480000  0.82396088950000 -0.33815527340000
O  0.63403675760000 -0.26040792360000  1.38937336270000
O -3.68038030050000  0.67583954090000  2.14271734290000
O -1.74952398980000 -1.22930943220000  1.16508873960000
O -1.09735086440000  3.15863578700000  3.16625360150000
O -1.42095792820000  0.12121011530000  3.26390206410000
O -4.13593129390000 -0.61336259770000  4.25996471980000
O  1.37116852550000  0.01906857610000  3.69033244330000
O -0.14712194700000  1.06032922360000  5.49781312980000
O -2.25088784630000 -0.00869427640000  6.11935995050000
O  0.12866044420000 -2.04691928810000  3.25397795760000
O -2.86819741280000 -2.66104714360000  2.90660439910000
O -1.10452525340000  1.71068413260000  1.22011295440000
O -2.95225566180000  1.92190647550000  4.46112679040000
O -1.69219338640000 -2.05888091510000  4.86023847300000
H -3.13242963780000  1.29910114300000 -1.04051151050000
H -2.11927196050000  1.41583170560000  0.25402212030000
H  1.01815768720000  0.15398663990000  2.19657099280000
H  0.21842596260000  0.50390706280000  0.97206249220000
H -3.32672147310000  0.97342549660000  1.18584517590000
H -2.83165865410000  0.38888999960000  2.58806205460000
H -2.23241023620000 -0.73603585310000  0.50826541250000
H -0.84459057820000 -0.84013089200000  1.11402884110000
H -0.75568137240000  3.76114336310000  3.82264573520000
H -1.83568424600000  2.68807909300000  3.50125225530000
H -1.33204668390000 -0.89316616810000  3.40865117240000
H -1.54061502730000  0.58925535290000  4.15929556330000
H -3.92772756430000 -0.32872191570000  3.32770629700000
H -3.48320785190000 -1.29075771940000  4.50434277000000
H  0.77464971650000  0.54191032440000  4.34302818440000
H  2.14556600200000 -0.17989738370000  4.22488431770000
H -0.90495873690000  0.67691998490000  6.00770540560000
H -0.55353315480000  1.82257336710000  4.98888929030000
H -2.01811445000000 -0.82730399170000  5.68844109530000
H -3.00756897770000 -0.32427207190000  6.66235567370000
H  0.31240666860000 -2.70665078750000  2.55343468120000
H  0.61712523710000 -1.23257112790000  3.00124802610000
H -3.80558734970000 -2.30823775560000  2.97099412460000
H -2.35588007770000 -2.26579709750000  2.07855114150000
H -1.12618270040000  1.07391971520000  1.98092420120000
H -0.91620806200000  2.56463544570000  1.61996620920000
H -3.20302050510000  1.32430521030000  5.20512601300000
H -3.60750868040000  1.62755370560000  3.70850585290000
H -2.22764717650000 -2.49968240850000  4.11421385230000
H -0.76529858970000 -2.09938617510000  4.46587728950000
45
Energy/monomer =  0.0939558  +-  0.00224737  eV
O -2.54763708540000 -0.65805917520000 -0.05033240260000
O  0.21955325150000  0.50628451160000  1.96454604660000
O -4.05906216040000 -1.80302304570000  1.80911009440000
O -0.41838714830000 -1.59493182680000  0.67409571580000
O -2.53159490990000  0.72272734970000  4.51658675950000
O -1.67389524900000 -1.40299451950000  2.97232310660000
O -2.94041239120000 -3.89422066170000  4.38061351570000
O  2.20810716280000 -0.41872538500000  3.17608502380000
O -0.03071062900000 -0.20800815150000  4.39172592990000
O -1.46047590810000 -1.74862468840000  5.62665820960000
O  0.67050846990000 -2.36310231640000  2.81099261810000
O -1.89554550480000 -3.44539940370000  1.89972322700000
O -2.25318741590000  0.71686385280000  2.01502932850000
O -3.83059146140000 -1.57041126970000  4.22616896800000
O -0.33787507770000 -3.75735183190000  4.50641644890000
H -2.83671464190000 -0.09322467400000 -0.76730699400000
H -2.38179773870000 -0.05222232580000  0.68840464610000
H  0.29874408010000 -0.16858781020000  2.65022489920000
H -0.67569040860000  0.86557853060000  2.08243800640000
H -3.76258807940000 -1.41381532010000  1.00386833750000
H -3.48460144850000 -2.64671238500000  1.80845496030000
H -1.20697233470000 -1.25491378280000  0.17144139230000
H  0.05215337170000 -0.80890337600000  0.96513768480000
H -1.78259127500000  0.63686411650000  5.16774336440000
H -2.96937926550000 -0.14006517150000  4.58792491280000
H -0.83278516850000 -1.73847295160000  3.43839342250000
H -2.38678742130000 -1.78127571320000  3.51499483450000
H -2.12538390250000 -4.38826805340000  4.71849230700000
H -2.49572557950000 -3.73849909310000  3.46611836600000
H  1.46966308930000 -0.15154988390000  3.81760307180000
H  2.16812910090000  0.21751156130000  2.43215200490000
H -0.24782161510000 -0.80005147220000  5.14587296360000
H -0.95444654510000  0.12197119580000  4.10337547390000
H -1.14442625540000 -2.68351952110000  5.54065506720000
H -2.44712121200000 -1.94356517850000  5.60708738230000
H  0.45075346460000 -2.30215253330000  1.84683768370000
H  1.36728041870000 -1.64111741130000  2.94109790360000
H -1.95356910600000 -3.86419308000000  1.02797160910000
H -1.42144850520000 -2.56545648040000  1.70995837780000
H -2.11769671570000 -0.27558013140000  2.10919693070000
H -2.55010857830000  1.19329187270000  2.85138573860000
H -3.98101524450000 -2.58686386320000  4.37057097920000
H -3.97182530800000 -1.46608941240000  3.24148313840000
H  0.61105353200000 -3.93573715490000  4.72326718820000
H -0.32353634290000 -3.32190063080000  3.59190611460000
45
Energy/monomer =  0.242712  +-  0.00273989  eV
O -2.70553372850000 -1.53845190170000 -0.81736083120000
O -3.10208472310000  0.27625475790000  0.89039404480000
O -4.91739927760000 -2.72902794580000 -0.57357606340000
O -0.94705292090000 -2.62536655590000  0.57826791910000
O -5.71089005330000 -1.23423438650000  2.05673185590000
O -3.33036211870000 -2.23301440050000  1.61656741290000
O -5.55778457940000 -3.55697237850000  1.75998066200000
O -1.28743312130000 -0.74376474810000  2.10645554210000
O -3.60434533770000 -0.09685163100000  3.33119885480000
O -2.15291452000000 -2.11335523500000  4.14742090140000
O -1.01910487430000 -3.91028760840000  2.78933474420000
O -2.97795420770000 -4.25452565980000 -0.22189006260000
O -5.09708321070000 -0.24456281240000 -0.16565278170000
O -4.60127390420000 -2.28335533550000  3.95006809350000
O -3.42490753220000 -4.65203561550000  2.41284896950000
H -2.89178669400000 -0.63038074440000 -0.29461910280000
H -3.70343344960000 -1.61558290600000 -1.03235014500000
H -3.36443979060000 -0.14779209320000  1.76138046140000
H -4.00081546340000  0.32778906490000  0.36382094130000
H -5.48759940130000 -3.13461640740000  0.10421932810000
H -4.21069734760000 -3.40465817130000 -0.77746766670000
H -1.39217914500000 -2.15084236770000 -0.18540996000000
H -0.58958652620000 -1.86701595900000  1.14792978730000
H -4.73862344270000 -1.10240926820000  1.92867847530000
H -5.84606096320000 -2.18086537750000  1.83245206390000
H -2.41093157050000 -2.01938584020000  1.94280264700000
H -3.36018021630000 -2.37242543010000  0.61647878720000
H -5.21526459350000 -4.30268280110000  2.25386554400000
H -4.85953247210000 -2.83922556920000  1.92325248450000
H -1.48035214600000 -0.77511291200000  2.99338742230000
H -1.91213488510000 -0.16779525120000  1.68280035960000
H -3.02133980540000 -0.71437512430000  3.88510610490000
H -4.49910518770000 -0.18526899970000  3.75853857020000
H -3.03185920890000 -2.42056698280000  4.48105776350000
H -1.62212379840000 -2.89672078220000  3.77685865250000
H -0.79455867570000 -3.45597067120000  1.91361989360000
H -0.24008937940000 -4.40965140700000  3.09716331920000
H -2.99116630610000 -4.72224294870000  0.65246885960000
H -2.15826954990000 -3.73907637670000 -0.19925685640000
H -5.26068833450000 -1.21439288460000 -0.52239547450000
H -5.74741877670000 -0.10789892860000  0.59845732930000
H -5.31929913680000 -1.65151037710000  3.77437880660000
H -3.91101040190000 -1.97998218470000  3.34439448840000
H -3.26558667600000 -3.84643809980000  1.93838043800000
H -2.72030202380000 -4.78139920100000  3.01743475080000
45
Energy/monomer =  0.021853  +-  0.00251588  eV
O  1.16538209540000 -0.44495965480000  0.12527800030000
O -0.11749176380000  0.81825024090000  1.91431971960000
O -0.64235762450000 -0.06909420130000 -1.94481026220000
O  1.17335551270000 -2.95703707460000  0.71837135710000
O -3.21803671900000  0.29013305180000  0.30953323240000
O -1.32212497290000 -1.35126017560000  0.60027444640000
O -2.69455371470000 -1.58279723720000 -1.43900659320000
O  0.08308053320000 -1.80253111420000  2.64810662940000
O -2.31638462330000 -0.23904286860000  2.79766697260000
O -2.39212459190000 -2.87204095240000  3.21846106970000
O -1.07323261650000 -3.93985415860000  1.37844651410000
O -0.31241853920000 -2.68321905650000 -1.48805403290000
O -1.03436804660000  1.81246336940000 -0.21481229330000
O -3.60429968470000 -2.11489233120000  1.04344288230000
O -2.49404610050000 -3.89065526520000 -0.63975475070000
H  0.97847342410000  0.12032936810000  0.83471610190000
H  0.87453264110000 -0.01960171710000 -0.74182191990000
H -0.22688030760000  1.62039860810000  1.31557032820000
H -0.89600306610000  0.75792580900000  2.52386859960000
H -1.60789502560000 -0.14334158580000 -2.03306693110000
H -0.24450043720000 -1.02623475690000 -1.99390402660000
H  0.89470171970000 -2.51025406460000  1.56468717920000
H  1.50194813100000 -2.19744709690000  0.23189865870000
H -2.46247287310000  0.87198994380000  0.31500337100000
H -2.85070190110000 -0.52751654930000 -0.17091711270000
H -1.40283688760000 -1.07592636980000  1.56832266880000
H -0.40049252540000 -1.20854132370000  0.31985175210000
H -3.02387797190000 -2.35484801170000 -1.94933757860000
H -1.90330906790000 -1.88070656600000 -0.84746347400000
H -0.63072406100000 -1.97256807960000  3.29539775890000
H  0.23499950270000 -0.82901356500000  2.61024496400000
H -2.70939607410000 -0.97852071370000  3.25217897450000
H -2.74005853730000 -0.10166370010000  1.93430075210000
H -3.08362992070000 -2.71544112450000  2.54914144600000
H -1.71971548610000 -3.47766816400000  2.89923339230000
H -0.32999053290000 -4.54565480650000  1.50743524510000
H -0.63039543380000 -3.01262159210000  1.22874418890000
H -1.19542144930000 -3.15272844840000 -1.36692014680000
H  0.18065693840000 -3.02595356880000 -0.68779292390000
H -0.82452853390000  1.02545379770000 -0.78421773420000
H -0.80772474270000  2.52542193520000 -0.82354006190000
H -2.64973402790000 -2.01636385660000  0.86050975830000
H -3.98360853860000 -1.27067238220000  0.69982651200000
H -2.04874722040000 -4.19111015300000  0.22507736260000
H -3.41175836770000 -3.62039921400000 -0.39755463680000
45
Energy/monomer =  0.0558068  +-  0.00304563  eV
O  1.02877532430000  0.11974548650000 -0.97861529150000
O -0.74960015430000  1.72024841300000 -0.15874100650000
O  0.07023387530000 -0.30689397390000 -3.23813802230000
O  0.55530105870000 -1.90475217340000  0.63065329050000
O -3.65594182290000  0.59692006380000 -1.78519685470000
O -1.39939888350000 -0.71086379250000 -1.14408124700000
O -2.60319227860000 -0.93712740670000 -3.64792232680000
O -0.99444685080000 -0.18498125630000  1.64750188140000
O -3.11830774290000  0.98857348420000  0.55587639300000
O -3.60576493630000 -1.43538711290000  0.06428686860000
O -1.62371216910000 -3.01897455160000  0.35036849950000
O  0.39628705120000 -2.34343619960000 -1.88417344260000
O -1.41089063200000  1.61116262490000 -2.43278478340000
O -3.98412181790000 -2.60716187760000 -2.23220344500000
O -1.75018404850000 -3.50963924270000 -2.09884303190000
H  0.48332219210000  0.76508130730000 -0.39436016810000
H  1.02783137340000  0.53311881380000 -1.86116674260000
H -0.87904665770000  2.03869216800000 -1.09095473710000
H -1.54509353480000  1.97378968550000  0.25982698610000
H -0.72050131970000 -0.47375621150000 -3.77742923030000
H  0.36730615830000 -1.19110117920000 -2.88651356040000
H -0.18761536690000 -1.43413808020000  1.09352676850000
H  1.21421276540000 -1.23503189200000  0.38576749350000
H -2.83084365330000  0.97930809240000 -2.08120474390000
H -3.71911135820000 -0.12290650330000 -2.49144087720000
H -1.49839337760000 -0.05777390970000 -0.33056618540000
H -0.41418328150000 -0.78620026560000 -1.29641007470000
H -2.19923364230000 -0.95133027640000 -2.69780398730000
H -3.11096245580000 -1.74555280030000 -3.69737005410000
H -0.52198265930000  0.43296725410000  2.28123804190000
H -1.76693156020000  0.21077433080000  1.19490861710000
H -3.57737360000000  0.13924541540000  0.72823432130000
H -3.48758676500000  0.92659731650000 -0.41729448810000
H -3.06786206010000 -2.07348169810000  0.51765737710000
H -3.04399967370000 -0.83427560310000 -0.50863000620000
H -0.72323562800000 -2.83840326210000  0.66790228720000
H -1.61953821130000 -2.41513109810000 -0.49122013070000
H -0.33002165110000 -3.01982819990000 -1.80664469320000
H  0.71277779890000 -2.15580371490000 -0.96651105180000
H -0.88292482550000  0.83748040000000 -2.71909780240000
H -1.53906363090000  2.18507606780000 -3.22399242900000
H -4.04409316640000 -2.15799557060000 -1.33092784190000
H -4.85044697130000 -2.98175317220000 -2.26870812810000
H -1.88174031170000 -3.97353855900000 -1.26537110080000
H -2.63719835250000 -3.14157944170000 -2.32069196960000
45
Energy/monomer =  0.0953743  +-  0.00265645  eV
O  0.66413541480000 -0.47532435700000 -0.25097097310000
O -0.44016203000000  1.61927107820000  0.82633440650000
O -0.79130841110000  0.10921327270000 -4.06800736260000
O -0.19663410650000 -2.78463079550000 -0.51967197810000
O -2.69546500550000  1.73025753350000 -2.98323773660000
O -1.67128406640000 -0.69321060390000 -1.62572181940000
O -3.14535540460000 -1.24953876480000 -3.62737395650000
O -1.64984737100000 -0.94676506630000  0.82156940220000
O -2.51321820890000  1.36363040150000 -0.50728752920000
O -4.24405642210000 -0.52401696970000 -1.37663898770000
O -3.19718988400000 -2.66421522900000 -0.52797810030000
O  0.93338590210000 -1.07090317530000 -2.54939131600000
O -0.16337111840000  1.34448445260000 -1.93875870170000
O -4.88431237680000  0.61356804550000 -3.38480231280000
O -0.91575801840000 -2.53024180190000 -3.15584014410000
H  0.43092202130000  0.02573948750000  0.55334263120000
H  0.31088072860000  0.15268397080000 -0.91009848770000
H -0.11904173580000  2.37637253100000  0.41840826790000
H -1.31635265850000  1.46144486030000  0.43185040780000
H -1.70344844210000 -0.31913931870000 -4.09003259730000
H -0.19402328730000 -0.58012455240000 -3.74840316320000
H -0.45307397770000 -1.96600741530000 -0.02051032350000
H  0.75625157840000 -2.87146344360000 -0.50425669460000
H -2.10422207420000  1.13164505430000 -3.42046089880000
H -3.55352478510000  1.66919642390000 -3.46535442010000
H -1.51355216720000  0.34989365010000 -1.69417837840000
H -1.05002910250000 -1.15084213370000 -2.22138235470000
H -3.02877961140000 -1.22421527270000 -2.63820755840000
H -4.10089201350000 -0.89750086890000 -3.81624023030000
H -1.35675771540000 -0.49114556880000  0.02129540800000
H -1.62318915880000 -0.25034714480000  1.50718006820000
H -3.21842263080000  0.69835027590000 -0.36557767540000
H -2.51397457700000  1.74231482990000 -1.41873769930000
H -4.05131975100000 -1.25553608950000 -0.76196041570000
H -3.27441182040000 -0.40412996830000 -1.62473222270000
H -2.42830109240000 -2.30567827700000 -0.01876398010000
H -3.24829707220000 -3.62687700630000 -0.30096494210000
H  0.32588721000000 -1.82275551090000 -2.66181600900000
H  1.06700964810000 -0.91316648350000 -1.58832249120000
H  0.10247158970000  0.78479360110000 -2.73402624140000
H -0.25423382220000  2.19439895330000 -2.41922784440000
H -4.80586475080000  0.14819046400000 -2.52180710830000
H -5.67548087840000  1.13944512630000 -3.21784228440000
H -1.02557297200000 -2.87737286120000 -2.27440761070000
H -1.77357243280000 -2.34368592140000 -3.53929295310000
45
Energy/monomer =  0.111921  +-  0.00203253  eV
O -0.28079021230000 -1.11666868430000  0.49092567730000
O -0.50467767150000  1.47040355860000  0.77195763370000
O  0.34874819090000 -0.63789800250000 -3.87676705670000
O -2.53154549530000 -2.16828544680000 -0.79717966720000
O -0.55850292930000  1.66382940270000 -3.42395633870000
O -1.68794775820000 -0.18745242790000 -2.14931018320000
O -2.04495152170000 -0.39095594480000 -4.73688630990000
O -2.65334041430000  0.15618217000000  0.17907955780000
O -1.71986865890000  2.44868947070000 -1.36773304850000
O -4.10685253490000 -0.86468816040000 -2.57354405530000
O -4.56376934490000 -1.21884376730000  0.05418319290000
O  0.22687820400000 -1.92446264820000 -1.72819446920000
O  0.65483199080000  0.49199318750000 -1.27442330080000
O -3.20600968190000  1.55368796430000 -3.33449761230000
O -1.86363049150000 -2.47977927040000 -3.10341843070000
H -1.24951202260000 -1.22649586910000  0.52161790780000
H -0.17915743020000 -0.15439898980000  0.73652755830000
H  0.18322773280000  1.25373824230000  0.10794756590000
H -1.07800592560000  2.12250931020000  0.30301157640000
H  0.62291417330000 -1.28908925930000 -3.17653340620000
H -0.64882318820000 -0.64252993050000 -3.85637888470000
H -3.40301909220000 -2.05376546680000 -0.25980178660000
H -2.83334281650000 -2.67840024960000 -1.56669525490000
H  0.04831670190000  0.97454466990000 -3.85451331170000
H -1.51091859110000  1.51584098040000 -3.65567731110000
H -0.75238402500000 -0.17006789440000 -1.86826738420000
H -1.66007408090000  0.39648830220000 -2.97560420900000
H -2.81256114570000  0.07725752280000 -4.47922760140000
H -1.97562271130000 -0.28400414010000 -5.70929798640000
H -2.18675778220000  0.17237450070000 -0.71479763040000
H -2.00470901380000  0.52246803840000  0.80833507360000
H -1.01047781270000  2.10639583920000 -1.93362169210000
H -1.73350655530000  3.42733015870000 -1.53488255510000
H -4.77566970910000 -1.11185175750000 -1.91408980270000
H -3.25582965920000 -1.06211824630000 -2.17551160530000
H -5.03943941840000 -1.40072849720000  0.85026705850000
H -3.88712023700000 -0.44135068980000  0.02741949100000
H -0.25553359990000 -2.63221101800000 -2.23837926070000
H -0.22781200050000 -1.89871769830000 -0.82410510860000
H  0.73437791220000 -0.46472770670000 -1.13548981500000
H  0.75397567570000  0.76944503890000 -2.19084395630000
H -3.43187927820000  0.70867825660000 -2.83501589780000
H -2.91648589880000  2.09215807640000 -2.52494849950000
H -1.85984981380000 -1.68267837150000 -2.56609235640000
H -2.30281712900000 -2.22959675780000 -3.91458632790000
45
Energy/monomer =  0.127766  +-  0.0031381  eV
O  1.29875719930000 -0.59060023190000  0.64534720360000
O  0.56551773210000  1.70233416530000  0.06056740270000
O -0.43529963100000 -2.82849418230000 -2.72912721990000
O -0.15850974290000 -2.38783291220000  1.77172660260000
O -1.52716246700000 -0.62839951020000 -3.22535843730000
O -1.05559801090000 -1.44343198100000 -0.56922866910000
O -2.50027673650000 -4.17038014630000 -2.08073011810000
O -0.93403533130000  0.25984214050000  1.40581574650000
O -1.91992297310000  0.98328144350000 -0.95029981590000
O -3.27213809480000 -2.36536575540000 -0.30340428140000
O -2.38401537360000 -1.56051710160000  2.02478330140000
O  1.22294260280000 -2.38215501220000 -1.06602248950000
O  0.42679108460000  0.02916550910000 -1.91084955290000
O -3.58680685740000 -0.55209892000000 -1.77566719860000
O -0.54038089960000 -3.97732787650000 -0.24862210410000
H  0.84577563020000 -1.01384146510000  1.44471529410000
H  1.50691856250000  0.37136658170000  0.89694955760000
H  0.22460884150000  2.58508727200000 -0.07741516860000
H  0.78561103530000  1.28093518120000 -0.80600609840000
H  0.49273158700000 -2.94230012820000 -2.54498484920000
H -0.88712033210000 -3.62892069720000 -2.39142072880000
H -1.00405169380000 -1.97405888660000  1.63991663170000
H -0.17238255580000 -3.21170042940000  1.25681300420000
H -1.32412501690000 -1.53801167530000 -3.39540091670000
H -2.42979220310000 -0.50608226420000 -2.83848412610000
H -0.18119326300000 -1.28154502450000 -0.04858411210000
H -0.69629339240000 -1.68694841190000 -1.48365881180000
H -3.13089065210000 -3.71447995050000 -1.50180635840000
H -2.99525562240000 -4.18889935040000 -2.89804467280000
H -0.56227087220000  1.12320810670000  1.13125180730000
H -1.37808739700000  0.03910473680000  0.55168391780000
H -1.76713956770000  1.79995646180000 -1.47780154340000
H -1.33899966170000  0.29458598770000 -1.30082338440000
H -3.18453966830000 -1.96141673170000  0.63263174660000
H -2.53654451720000 -1.90387234950000 -0.77782947850000
H -2.52423854370000 -1.68041342250000  2.97631069480000
H -1.86834366150000 -0.65007668520000  2.03605144420000
H  0.84058256740000 -3.17819042180000 -0.53339400620000
H  1.38456455670000 -1.79883498760000 -0.24583768820000
H  0.57703060020000 -0.82933763000000 -1.50962774990000
H -0.31097423260000 -0.06061849100000 -2.59499211130000
H -3.77317597440000 -1.36400375850000 -1.26470783630000
H -3.19976918160000  0.15752029680000 -1.20782790920000
H -0.95128134860000 -3.07219270230000 -0.35805588280000
H -1.19039044490000 -4.73927776310000 -0.40916835490000
45
Energy/monomer =  0.119822  +-  0.00293548  eV
O  0.50878412700000  1.09984790690000 -1.51103806350000
O -1.60070423300000  1.64710927550000 -0.36070847310000
O -1.83662070700000 -2.11450073050000 -3.68477255680000
O  1.46506373770000 -1.00253993480000 -0.65565619830000
O -3.86425241390000 -0.54482527200000 -3.31642825510000
O -1.32138653120000 -0.88141018570000 -1.53540870340000
O -1.65087033530000 -3.73215734980000 -1.32765597310000
O -0.98927685070000 -0.11248569950000  1.00448422310000
O -3.87776053820000  0.36313806370000 -0.80662485000000
O -0.20548294210000 -2.72730513370000  0.37235291750000
O  1.13526809330000 -1.09701612120000  2.00414482230000
O  0.06928229390000 -0.45921413980000 -3.63982899270000
O -2.01998515300000  1.30227183050000 -2.94702881520000
O -2.79277040420000 -1.89910308680000  0.19081951940000
O  0.34384171670000 -2.68529191500000 -2.54928320230000
H  1.02788709880000  0.32547117260000 -1.11656404870000
H -0.11010745870000  1.32551419750000 -0.79300073710000
H -2.55758725650000  1.50584553570000 -0.53053142950000
H -1.25951759780000  1.71597551470000 -1.27823783470000
H -1.50264014860000 -2.98257746360000 -3.32064619580000
H -1.02414704870000 -1.68490960370000 -3.97511202710000
H  1.06204846520000 -0.92590585720000  0.24609992590000
H  1.55794069840000 -1.90336604460000 -0.86193050450000
H -4.53711943990000 -0.52376709310000 -3.92706311550000
H -3.14827394640000 -1.21028018000000 -3.65123817280000
H -1.42173561770000 -1.55389810790000 -2.25350719650000
H -1.55951533480000 -0.08156475870000 -2.05769689910000
H -1.65277465080000 -4.68885623740000 -1.38436956360000
H -1.17690647640000 -3.33866173690000 -0.54910818450000
H -1.06223259420000  0.80864213290000  0.82860138060000
H -0.89928291260000 -0.48775213110000  0.11244261220000
H -4.12817964240000 -0.17356637390000 -1.60682778040000
H -4.35938934250000 -0.18561126950000 -0.17351416860000
H  0.20682157370000 -2.59984186260000  1.23146401240000
H -1.06637319720000 -2.27582454350000  0.42728435860000
H  1.62992675240000 -0.39255606640000  2.47826035030000
H  0.17183865480000 -0.67814495760000  1.97447309270000
H  0.42691841720000 -1.31250877870000 -3.22133259980000
H  0.25317499520000  0.16913719650000 -2.91347485760000
H -1.42431607820000  0.99907032750000 -3.68474311200000
H -2.90402021510000  0.94630961150000 -3.33005036660000
H -2.81507390390000 -2.75633804100000 -0.35815658970000
H -2.89130493130000 -1.17069490760000 -0.44792929300000
H  0.16001834800000 -1.73882478850000 -2.20059825840000
H  0.02313043600000 -3.19058998210000 -1.79275234090000
45
Energy/monomer =  0.139898  +-  0.00287152  eV
O  0.31630939640000 -0.57615605430000 -0.86009300060000
O -1.41474549280000  1.13553379900000  0.28904299830000
O -0.82311481080000 -1.67993187000000 -2.88091710580000
O  1.29609868120000 -2.49311993460000  0.67104739310000
O -2.94497650480000 -2.88252608660000 -2.43672173340000
O -1.19442570690000 -2.73965760370000 -0.42754287830000
O -0.85057089920000 -4.77495042190000 -1.95047522490000
O -1.45839123650000 -1.16932914270000  1.32800146610000
O -3.91568596970000 -2.05037435590000  0.07097467790000
O -1.36139160410000 -4.83346134370000  1.23560123070000
O -0.05429634140000 -2.74909941550000  2.70677431630000
O  0.96042536950000 -2.95037370990000 -1.94625115900000
O -2.34682645440000 -0.59472312680000 -1.08776458340000
O -3.21133113150000 -4.36478801770000 -0.46350309360000
O  0.90659127400000 -4.76449120200000 -0.16899589520000
H  0.65525231240000 -0.87433951140000  0.03282092490000
H -0.05642010580000  0.26758268280000 -0.65543225540000
H -1.61494954920000  1.97758014000000 -0.16910740280000
H -1.81258743580000  0.39669789900000 -0.24921703680000
H -0.07306101350000 -2.32856311650000 -2.97401268710000
H -0.37611672740000 -0.98792094190000 -2.28045665330000
H  1.15487953550000 -2.59134965270000  1.62512623030000
H  1.24972024860000 -3.43448981250000  0.30367310420000
H -2.36362141290000 -2.31903123810000 -3.04452386320000
H -2.81353358310000 -2.71308735130000 -1.47535835400000
H -1.76541496180000 -3.53130297970000 -0.65905274410000
H -0.59688614730000 -2.81397211000000 -1.19408450080000
H -1.29398919620000 -4.23359657410000 -2.63504677750000
H -1.54390219010000 -4.97133097930000 -1.34059188090000
H -1.50000007200000 -0.11975520610000  1.23626815820000
H -0.84511383070000 -1.50496138140000  0.57886053510000
H -3.92996915920000 -1.38214447080000 -0.65235635630000
H -3.23496491860000 -1.69815205200000  0.66510249100000
H -1.00811458670000 -4.02173463800000  0.85830636950000
H -2.26627052320000 -4.89810426860000  0.78969219500000
H -0.74029405940000 -2.09150060870000  2.43608521780000
H -0.48810438910000 -3.59724423950000  2.50553918400000
H  1.21382119340000 -3.71747194590000 -1.36272229200000
H  1.12060826560000 -2.28098919120000 -1.27780809820000
H -1.97010325920000 -0.82023782400000 -2.00164631080000
H -1.97984025380000 -1.34938365130000 -0.51103885560000
H -3.71367428290000 -3.69170176730000  0.06870526270000
H -3.53123287260000 -4.35156791350000 -1.35627900030000
H  0.47413285750000 -5.33680430630000  0.49653665180000
H  0.20208447090000 -4.84054654490000 -0.89130055960000
45
Energy/monomer =  0.0931625  +-  0.00243172  eV
O  1.58315858900000 -1.00431654880000 -2.15085449240000
O  0.06967962610000  0.17145822630000 -0.25681289180000
O -0.85611617710000 -1.77351384070000 -2.51030775150000
O  2.96528788580000 -1.90369796600000 -0.31799258750000
O -0.99799312860000 -4.42049270690000 -1.82041843740000
O  0.18904494780000 -2.63114457690000 -0.20345354020000
O  0.23702091720000 -5.34700440620000  0.39211622710000
O  1.67023287420000 -1.07679255330000  1.38247874330000
O -0.82845262160000 -0.95269190680000  2.17542783120000
O -0.56658769940000 -3.41170992720000  2.39166917830000
O  1.75028299390000 -3.24239876280000  2.66158912430000
O  1.38757818680000 -3.89340511780000 -1.91728175440000
O -1.97149478800000 -1.58122496980000 -0.06229989470000
O -2.21106720270000 -3.92114842090000  0.50004942900000
O  2.47646026880000 -4.23317541600000  0.51801297260000
H  2.43560236670000 -1.20813612700000 -1.71007744240000
H  1.20672581420000 -0.23085293880000 -1.68194414460000
H -0.48936278010000  0.95529669710000  0.01260099130000
H -0.43269234750000 -0.63276843240000  0.01780774270000
H -0.56957788270000 -1.91714165430000 -3.43610999090000
H -0.07334106230000 -1.43365674440000 -2.08729782540000
H  2.77813271110000 -1.47483367370000  0.49858773390000
H  3.16036121250000 -2.85674909230000 -0.06607289760000
H -0.04983966840000 -4.75081523880000 -2.11887407150000
H -0.87746347530000 -3.46548686450000 -2.10534963710000
H -0.05034801610000 -3.43819018790000 -0.69315428250000
H  1.15657333450000 -2.76706879100000 -0.06875775890000
H -0.66110140900000 -5.00659464090000  0.01341908630000
H  0.05759725670000 -6.00111333350000  1.02098290730000
H  1.40559793750000 -0.78723400660000  0.48378675590000
H  0.79324937330000 -0.84276225860000  1.79549558920000
H -0.66831461210000 -1.73262274740000  2.76062767750000
H -1.48090887790000 -1.07459626460000  1.50423060050000
H -0.08661837940000 -3.16745382900000  1.60743401390000
H -1.43227289350000 -3.85684508750000  2.09076014830000
H  1.79515912710000 -2.31842196330000  2.46475191160000
H  0.80433395280000 -3.47562018540000  2.89975434400000
H  2.04598368870000 -4.16862635630000 -1.26512652290000
H  1.39666153730000 -2.91196214190000 -2.12679619460000
H -1.74172699690000 -1.51477059680000 -0.99687954880000
H -1.14213369560000 -2.02153948260000  0.27983856080000
H -2.70456075630000 -3.08363105740000  0.36959507190000
H -2.06074746250000 -4.10426875030000 -0.45839943490000
H  2.49972946480000 -3.89886226250000  1.40100008740000
H  1.51713175920000 -4.64791366340000  0.47142205690000
45
Energy/monomer =  0.0689725  +-  0.00248506  eV
O  0.57979631760000 -1.50843403190000 -2.09793768530000
O -1.33916791230000 -1.61889678430000 -0.40278455830000
O -1.36071058490000 -2.75672756990000 -2.83548701490000
O  1.20080378730000 -1.94929018420000  0.29969395370000
O -0.74833782340000 -5.30804611180000 -2.59735153300000
O -0.44366383610000 -3.97412008340000 -0.44424105520000
O  0.51425997570000 -6.39832913500000 -0.80011134750000
O -0.90354378650000 -2.72437506120000  1.93226015300000
O -2.93310271230000 -4.32006162620000  1.22996509820000
O -0.64486835140000 -5.70271913420000  1.48164511180000
O  1.27153796130000 -4.10788903840000  1.76988981520000
O  1.31198707390000 -3.80543443770000 -2.80858519040000
O -3.00229088810000 -3.91321128170000 -1.19720898070000
O -2.07527557100000 -6.22441037680000 -0.77738745000000
O  2.20063233060000 -4.59896173670000 -0.44293483380000
H -0.24767605580000 -0.88357916020000 -2.04456501290000
H  0.85830303800000 -1.54186593900000 -1.13999044190000
H -1.01893975760000 -2.51296348030000 -0.47079794140000
H -1.93876846290000 -1.52108601550000 -1.17769537700000
H -1.20791379640000 -3.52398627950000 -3.45665405180000
H -0.47890803120000 -2.39848697130000 -2.70095679330000
H  0.42375158010000 -1.82037907880000  0.92463064650000
H  1.73847596550000 -2.73787956920000  0.56173335880000
H -0.82899852440000 -4.89043198730000 -1.73208095040000
H  0.09230435360000 -4.78804254770000 -2.82823022920000
H  0.53552563960000 -3.89415671410000 -0.57013688660000
H -0.45171039580000 -4.56352644450000  0.36529319730000
H  0.52989506010000 -7.30458529910000 -1.08078447120000
H  0.02523844650000 -5.90551689490000 -1.50780353100000
H -1.41128316000000 -2.10286652270000  1.30580783310000
H -1.45904910400000 -3.51956937130000  1.94987311630000
H -3.75455059500000 -4.15293205500000  1.74923124750000
H -3.14199647520000 -3.90435592480000  0.30309837450000
H -0.20923519520000 -6.10250151740000  0.68162466480000
H -1.58254038120000 -5.72360875450000  1.24357758330000
H  0.60395520870000 -3.37700787080000  1.91287040920000
H  0.83034173780000 -4.94937202120000  1.82747489230000
H  2.13928774010000 -3.84097968530000 -2.22164076200000
H  0.94405891270000 -2.89771355880000 -2.54766879260000
H -2.42129334180000 -3.31242225770000 -1.71545305100000
H -2.26698751230000 -4.45149996830000 -0.78957566440000
H -1.93971923550000 -5.98709299220000 -1.70680145690000
H -2.98499849850000 -6.18903159140000 -0.58668558610000
H  2.09228182640000 -4.47311239070000  0.53859362520000
H  1.66217090690000 -5.34140133920000 -0.66913627920000
45
Energy/monomer =  0.140571  +-  0.00283115  eV
O  0.46517841530000  0.42764220980000 -1.08384188890000
O  0.32926647150000 -0.40433306530000  1.54592605910000
O -1.80085982110000 -0.48341943520000 -0.55012934090000
O  2.61847265690000 -0.37967527300000 -0.08994402430000
O -1.76674135350000 -2.30316309650000 -2.36321547490000
O  0.68409261800000 -1.89594546550000 -0.15727085480000
O  0.50009349920000 -3.75339000410000 -1.92265297980000
O  2.27767093140000 -2.10271402100000  1.93318689590000
O  0.43173867800000 -3.69474769430000  2.48923884720000
O  1.62716472740000 -4.39728295680000  0.31618614020000
O  3.48768175750000 -2.67521780050000 -0.22123631070000
O  0.30733731480000 -1.33397147930000 -2.80189464390000
O -1.83821562290000 -1.82342314950000  1.45739939410000
O -1.21069830110000 -3.75910664230000 -0.01016674400000
O  2.48370624010000 -2.57538812840000 -2.44586179630000
H  0.02011627120000  0.87412104540000 -0.35334353760000
H  1.44940166250000  0.33180864240000 -0.89115295740000
H  1.15278914560000 -0.51785108540000  0.97371046180000
H -0.21578661440000 -1.02964480000000  1.00207765730000
H -2.08914681740000 -1.13554721330000 -1.23311225180000
H -0.88992018300000 -0.27931476540000 -0.89116534290000
H  3.54714320370000 -0.54355749400000 -0.40168899210000
H  2.50008869610000 -1.19813900020000  0.50893778660000
H -0.87233160970000 -1.98872590300000 -2.69007207150000
H -2.38052551050000 -2.14384690590000 -3.12854635760000
H -0.02398797310000 -2.61247758710000 -0.13432209970000
H  0.73019309090000 -1.59531603650000 -1.09484533420000
H  0.50465834430000 -4.17649139840000 -1.04792782380000
H -0.39360836510000 -3.36356907130000 -2.07449677150000
H  1.82049301080000 -1.24417832670000  2.18024904830000
H  1.56692356630000 -2.71028538580000  2.36720125500000
H -0.40495394070000 -4.00453227030000  2.86489707590000
H  0.55508440580000 -4.17561512770000  1.60339575670000
H  1.68723881760000 -3.42152396350000  0.26661827920000
H  2.38894716540000 -4.62370077930000 -0.22580792570000
H  3.38200210110000 -2.58271791710000  0.73689658070000
H  2.94067548100000 -2.03557361620000 -0.69876625670000
H  1.07772213310000 -1.90872485520000 -2.74504959450000
H  0.67133917340000 -0.42031090580000 -2.66645034450000
H -2.00610656670000 -1.25278111490000  0.63023357340000
H -1.53459498940000 -1.20409740890000  2.12209216890000
H -1.82309990950000 -3.56606280770000 -0.74209819570000
H -1.57253833990000 -3.19671566830000  0.72829737130000
H  3.26885079220000 -3.08400361990000 -2.29411522020000
H  1.74340786120000 -3.23760903110000 -2.29563807320000
45
Energy/monomer =  0.0218278  +-  0.00224597  eV
O  0.92571507870000  0.10008322020000 -0.82220965870000
O -0.17238123750000 -1.02451402450000  2.05449970570000
O -1.69256270190000  0.02229684260000  0.32763544120000
O  2.15643045130000 -1.97131953850000  0.18401982930000
O -3.15582130030000 -0.06669355420000 -1.63992729870000
O -0.44176058890000 -2.45453303640000 -0.05943348530000
O -1.25835678930000 -3.83572025360000 -2.33839608510000
O  1.05076060210000 -3.19012206820000  1.97428555060000
O -1.37226710710000 -4.33884890940000  1.28169537480000
O -0.47203625350000 -5.43310641320000 -0.65342861740000
O  1.92069122210000 -4.51569112990000 -0.00608073160000
O -1.08367388890000 -1.15345011290000 -2.55449266610000
O -2.62833948680000 -2.10782239350000  1.72850989710000
O -2.89719227760000 -2.43669603590000 -0.88672790510000
O  1.10681382290000 -2.92881319460000 -1.97399168980000
H  1.42894854290000 -0.57913550960000 -0.42880917090000
H  1.41974490070000  0.89917063580000 -0.94563364290000
H -0.70342468650000 -0.29193504740000  1.71741460050000
H  0.06952005280000 -1.67533530370000  1.35425744300000
H -2.40172732080000 -0.18737289260000 -0.34586951910000
H -0.83272752020000 -0.02935974070000 -0.22592516270000
H  1.91780267670000 -2.30165689100000 -0.69006613340000
H  1.88986900250000 -2.45358329820000  1.00452107760000
H -2.47121350400000 -0.44441629250000 -2.29507692610000
H -3.80443768520000  0.42611651840000 -2.18331208050000
H -1.16393322040000 -2.02395892170000 -0.56523720150000
H  0.35474977710000 -2.41681844910000 -0.63895930920000
H -0.94896819990000 -4.65927947560000 -1.84317432760000
H -2.04351745740000 -3.55192596500000 -1.76997237740000
H  0.78487032690000 -2.36769861740000  2.45658499880000
H  0.24539249230000 -3.75266517720000  1.73964291120000
H -1.21093664450000 -3.86648068380000  0.42842833480000
H -2.25815109030000 -3.99757147280000  1.59916020480000
H -0.82327111780000 -5.35590088490000  0.26039776840000
H  0.46554159560000 -5.44443743950000 -0.34927497130000
H  2.54966289480000 -5.07726743450000  0.49188979840000
H  1.96089956020000 -3.66357290360000  0.44637171940000
H -1.23809425560000 -2.08354681510000 -2.87800183110000
H -0.09097261270000 -0.87822575350000 -2.58223507460000
H -3.03242624530000 -1.25249881390000  1.83897236000000
H -1.71917684640000 -1.83384036420000  1.66160253910000
H -3.24858672700000 -1.65586187450000 -1.28401292890000
H -3.04881841330000 -2.27628227880000  0.10351598520000
H  0.17327271420000 -3.16572734730000 -2.21059049430000
H  1.61672681260000 -3.76554710970000 -1.89417839360000
