124
A
 C                  2.58896100   -1.28880300   -0.96062000
 C                  2.12597100    0.03275200   -0.91737400
 C                  0.93692600    0.37152000   -0.26609800
 C                  0.20334300   -0.65027900    0.35686100
 C                  0.57475700   -2.00180700    0.22354900
 C                  1.78257500   -2.29940200   -0.41772300
 H                  2.09559000   -3.33689300   -0.50918900
 C                  0.38254300    1.78016300   -0.31938800
 H                  1.18457000    2.47150800   -0.60234800
 H                  0.01697000    2.07974200    0.66163000
 C                 -0.76637700    1.86730900   -1.31864900
 C                 -0.57872200    1.42720200   -2.63578700
 H                  0.40220800    1.06833300   -2.93576000
 C                 -1.63281100    1.41651000   -3.54888900
 H                 -1.47005700    1.07494000   -4.56732700
 C                 -2.90785100    1.80282100   -3.13305100
 H                 -3.74836100    1.73241300   -3.81905400
 C                 -3.13761500    2.24207100   -1.82391200
 C                 -2.04421800    2.31517600   -0.93866000
 C                 -4.56374900    2.53181600   -1.37051800
 H                 -4.55225000    2.85695900   -0.33105200
 H                 -4.98611800    3.34849200   -1.96734600
 C                 -5.44516000    1.30357100   -1.52593100
 C                 -6.45923300    1.24296400   -2.49086600
 H                 -6.67390500    2.12401000   -3.09095000
 C                 -7.18431300    0.06579400   -2.69579100
 H                 -7.97354900    0.03474800   -3.44167900
 C                 -6.86411000   -1.08293400   -1.96649700
 H                 -7.38829800   -2.01463700   -2.16615400
 C                 -5.85001200   -1.06483500   -0.99930700
 C                 -5.18870500    0.15486400   -0.75471700
 C                 -5.37467000   -2.35037400   -0.33888000
 H                 -5.37416000   -2.26939900    0.74862000
 H                 -6.07327000   -3.15396800   -0.59901100
 C                 -3.97292700   -2.72433700   -0.80574500
 C                 -3.71391200   -2.88317900   -2.17270600
 H                 -4.52941200   -2.76039500   -2.88073400
 C                 -2.42637100   -3.16344300   -2.63204000
 H                 -2.24044900   -3.28290300   -3.69573400
 C                 -1.37207800   -3.25254400   -1.72233500
 H                 -0.35830000   -3.41456200   -2.07926200
 C                 -1.59019500   -3.09605700   -0.34785000
 C                 -2.90338000   -2.85972600    0.09697700
 C                 -0.40187400   -3.09991000    0.61032600
 H                 -0.76041100   -2.97621700    1.63275200
 H                  0.11139500   -4.06681300    0.56023300
 C                 -0.97097700   -0.45107300    2.44393900
 H                 -0.05854900   -0.96024700    2.78023200
 H                 -1.82623700   -1.08798100    2.68968600
 C                 -1.10123500    0.91559000    3.10838800
 H                 -1.92050000    1.45610400    2.62352600
 H                 -0.19064800    1.49786700    2.92145100
 C                 -1.34526400    0.78459300    4.61627700
 H                 -2.26176700    0.21731500    4.81918900
 H                 -1.45053600    1.76758000    5.08692600
 H                 -0.51697600    0.26382500    5.11190100
 C                 -2.27895400    4.21160200    0.49246300
 H                 -2.79012700    4.39176600    1.44503800
 H                 -2.89222300    4.64830100   -0.30884300
 C                 -0.89168800    4.85075600    0.50353500
 H                 -0.37742100    4.60699800   -0.43339200
 H                 -0.30430700    4.40581200    1.31526700
 C                 -0.97316900    6.37184600    0.67803200
 H                 -1.53828600    6.83453900   -0.13983200
 H                  0.02532800    6.82070000    0.68875900
 H                 -1.46914600    6.63862100    1.61912100
 C                 -4.56877000    0.22634900    1.55961300
 H                 -3.69948900   -0.15559600    2.09419000
 H                 -5.39797500   -0.47196200    1.72854500
 C                 -4.95156900    1.61444200    2.06328800
 H                 -5.81603200    1.98047000    1.49511900
 H                 -4.11698400    2.29339800    1.86620400
 C                 -5.28257500    1.58538900    3.56059900
 H                 -6.11859500    0.90777500    3.77221700
 H                 -5.55930500    2.58056700    3.92380900
 H                 -4.42162000    1.24396000    4.14708900
 C                 -3.39903000   -3.95272100    2.14197200
 H                 -2.62048000   -4.68307300    1.88136200
 H                 -4.36730400   -4.35581400    1.80696700
 C                 -3.40765300   -3.68869000    3.64082800
 H                 -2.42155100   -3.30651400    3.93405000
 H                 -3.53579300   -4.65519200    4.14481100
 C                 -4.50215000   -2.71299500    4.08685700
 H                 -4.35203500   -1.72722500    3.64093100
 H                 -4.50395200   -2.59585300    5.17567300
 H                 -5.49386500   -3.07018200    3.78384600
 O                 -0.95478800   -0.31044700    1.00862900
 O                 -2.23997500    2.78004400    0.35153300
 O                 -4.17969700    0.21184900    0.17510600
 O                 -3.13888700   -2.71411000    1.45534700
 H                  2.70300900    0.81536700   -1.39775100
 C                  3.88584900   -1.61343800   -1.62522000
 C                  3.87037600   -2.31470400   -2.84090700
 C                  5.12825100   -1.21688400   -1.06933800
 C                  5.05406800   -2.61743400   -3.51833700
 H                  2.91226900   -2.61266300   -3.25845300
 C                  6.30973500   -1.52111500   -1.76646500
 C                  6.27801600   -2.21157900   -2.98130200
 H                  5.01838300   -3.15999700   -4.45885800
 H                  7.26845400   -1.22417100   -1.35388100
 H                  7.20648100   -2.43195800   -3.50084000
 P                  5.13773800   -0.42018200    0.61610500
 C                  6.94425100   -0.45043200    1.02967100
 C                  7.81833700    0.63834000    0.88111900
 C                  7.45170200   -1.65076000    1.56198400
 C                  9.16475900    0.52730500    1.24736200
 H                  7.45421600    1.57791000    0.47856600
 C                  8.79833100   -1.76787200    1.91264000
 H                  6.78881800   -2.50241000    1.69791100
 C                  9.66041700   -0.67565900    1.75795800
 H                  9.82532500    1.38186700    1.12782400
 H                  9.17200000   -2.70590100    2.31393500
 H                 10.70638700   -0.76114000    2.03857200
 C                  4.84514300    1.36270600    0.20485800
 C                  5.20949100    1.94904300   -1.01855700
 C                  4.15803000    2.14204800    1.14914300
 C                  4.88932200    3.28167900   -1.29239700
 H                  5.72806400    1.35753300   -1.76768200
 C                  3.84040000    3.47674200    0.87949900
 H                  3.84801900    1.69519600    2.09037600
 C                  4.20173900    4.04849900   -0.34446900
 H                  5.17022900    3.71866200   -2.24675900
 H                  3.29798300    4.06250900    1.61644900
 H                  3.94341900    5.08105400   -0.56186000
124
C
 C                  2.47424600   -2.03861700    0.38067500
 C                  2.15695400   -0.72320200    0.76392800
 C                  0.86969300   -0.30762700    1.11526500
 C                 -0.16702900   -1.24764300    1.10135100
 C                  0.06978400   -2.55314700    0.63511400
 C                  1.37459500   -2.92736200    0.31229000
 H                  1.50047400   -3.94481600   -0.03443500
 C                  0.56623800    1.15779900    1.36461800
 H                  1.49822900    1.68713000    1.59496400
 H                 -0.10276900    1.27062500    2.21688500
 C                 -0.09162700    1.77655500    0.13497600
 C                  0.53901900    1.67879100   -1.11225100
 H                  1.52063300    1.22006600   -1.17637100
 C                 -0.08010000    2.15113400   -2.26863900
 H                  0.42896100    2.07497100   -3.22510500
 C                 -1.36770400    2.68462500   -2.19416800
 H                 -1.88428100    2.98923900   -3.10116800
 C                 -2.02970200    2.80238000   -0.96596100
 C                 -1.35481700    2.39208600    0.20042700
 C                 -3.47562800    3.28529500   -0.93352500
 H                 -3.82444100    3.30330500    0.09825100
 H                 -3.53613400    4.30917400   -1.32053900
 C                 -4.37267700    2.39018900   -1.77172200
 C                 -4.93045100    2.82891600   -2.97984000
 H                 -4.78145500    3.86087600   -3.28860200
 C                 -5.66188100    1.95655400   -3.79097100
 H                 -6.09628000    2.31233700   -4.72099600
 C                 -5.79677100    0.61446200   -3.42323200
 H                 -6.31240600   -0.07909500   -4.08343100
 C                 -5.24406400    0.13571900   -2.22789900
 C                 -4.58529600    1.05376300   -1.38712200
 C                 -5.21403300   -1.35223300   -1.91367900
 H                 -5.61966700   -1.56379900   -0.92385300
 H                 -5.84794200   -1.87544500   -2.63879700
 C                 -3.79271800   -1.89852000   -1.99139200
 C                 -3.05226900   -1.74135100   -3.16924900
 H                 -3.51560400   -1.24911200   -4.02036400
 C                 -1.72942700   -2.17769100   -3.24977200
 H                 -1.16631800   -2.04694000   -4.16956500
 C                 -1.12088500   -2.74896000   -2.13179000
 H                 -0.07445800   -3.03933700   -2.17284900
 C                 -1.82710000   -2.92038800   -0.93463000
 C                 -3.17277800   -2.51360200   -0.88927500
 C                 -1.10459200   -3.45747200    0.29926100
 H                 -1.80842400   -3.52592900    1.12904700
 H                 -0.73414900   -4.46980000    0.10173900
 C                 -2.01236000   -1.36513000    2.64332000
 H                 -1.34797300   -2.12148800    3.08095500
 H                 -2.94879900   -1.85500000    2.35943000
 C                 -2.26803600   -0.23260100    3.63164600
 H                 -2.78581900    0.57324200    3.10151300
 H                 -1.30814900    0.18137300    3.96336000
 C                 -3.08491300   -0.71224500    4.83686700
 H                 -4.05242000   -1.12053600    4.52044900
 H                 -3.28156100    0.10945200    5.53318900
 H                 -2.55812100   -1.49965300    5.38949300
 C                 -1.89484600    3.86472000    1.99784000
 H                 -2.67966600    3.89304600    2.76212400
 H                 -2.14274500    4.61203000    1.23016400
 C                 -0.53466200    4.17914300    2.61792500
 H                  0.24022700    4.08277500    1.84835200
 H                 -0.31500400    3.43065700    3.38812200
 C                 -0.50393600    5.58832400    3.22131800
 H                 -0.69790000    6.35064200    2.45730100
 H                  0.47222200    5.80408100    3.66742200
 H                 -1.26200400    5.70171000    4.00569100
 C                 -4.90434800    0.35344000    0.88646800
 H                 -4.36690000   -0.36676400    1.50336700
 H                 -5.82152100   -0.13167600    0.52911300
 C                 -5.25588400    1.60341500    1.68685900
 H                 -5.78946900    2.31059900    1.03918700
 H                 -4.32356100    2.08315700    1.99905600
 C                 -6.11922700    1.25288900    2.90485400
 H                 -7.05538300    0.76666600    2.60459200
 H                 -6.37760500    2.14950800    3.47770700
 H                 -5.58981400    0.56832400    3.57757200
 C                 -4.54100600   -3.96691400    0.39089000
 H                 -3.82121600   -4.76240500    0.15300600
 H                 -5.35825500   -4.01881200   -0.34508500
 C                 -5.07213900   -4.13068000    1.80766500
 H                 -4.22493600   -4.09449100    2.50442600
 H                 -5.50195700   -5.13767600    1.88355700
 C                 -6.11871800   -3.08144500    2.19816800
 H                 -5.68929200   -2.07716800    2.18589600
 H                 -6.50859100   -3.27110300    3.20377300
 H                 -6.96471100   -3.09207200    1.50021200
 O                 -1.42957200   -0.83887700    1.43326300
 O                 -1.96904500    2.54298700    1.43383200
 O                 -4.01931400    0.61894900   -0.21477800
 O                 -3.88922500   -2.68724600    0.28497700
 H                  2.91727500    0.03820700    0.79992800
 C                  3.86136800   -2.49003800    0.00773100
 C                  4.00387400   -3.81841000   -0.46019200
 C                  5.06453100   -1.70500900    0.05912300
 C                  5.21596000   -4.38003500   -0.84724200
 H                  3.13400500   -4.45567800   -0.53368800
 C                  6.27976400   -2.29686100   -0.34150200
 C                  6.37605300   -3.61208200   -0.78760200
 H                  5.24374600   -5.40917500   -1.19397000
 H                  7.18735200   -1.70765600   -0.30823400
 H                  7.33809800   -4.01807600   -1.08638200
 P                  5.17843600    0.05244000    0.69530800
 C                  6.98987400    0.43002100    0.63139500
 C                  7.64637700    0.96383300   -0.49066700
 C                  7.73252400    0.20283200    1.80349400
 C                  9.01292200    1.25491100   -0.44261700
 H                  7.09113500    1.14935800   -1.40479900
 C                  9.10155900    0.48087300    1.84825000
 H                  7.23704100   -0.19627500    2.68542900
 C                  9.74488200    1.01049700    0.72439400
 H                  9.50572700    1.66904800   -1.31801800
 H                  9.66133300    0.29372700    2.76034800
 H                 10.80692800    1.23617900    0.75945400
 C                  4.55787800    1.03409400   -0.75265400
 C                  4.26621000    0.48012300   -2.00828600
 C                  4.33456400    2.40784800   -0.55175800
 C                  3.77210300    1.28352200   -3.04198000
 H                  4.41889800   -0.58049200   -2.18202400
 C                  3.85394300    3.21240200   -1.58694100
 H                  4.53417700    2.85020700    0.42163600
 C                  3.56964700    2.65074800   -2.83636400
 H                  3.54262200    0.83714900   -4.00562000
 H                  3.68314300    4.27094800   -1.41295600
 H                  3.17856500    3.27172700   -3.63695200
124
B
 C                  2.70522900   -0.92835300    1.95823500
 C                  2.13092000    0.34676200    2.07121400
 C                  0.75340900    0.54137500    1.93871100
 C                 -0.06393900   -0.58247300    1.73576100
 C                  0.48553000   -1.85922700    1.52388600
 C                  1.86925000   -2.01529800    1.65887000
 H                  2.31180800   -2.99406100    1.49092300
 C                  0.14369900    1.92644800    1.85609800
 H                  0.88792400    2.67125700    2.16149600
 H                 -0.71172200    2.01850300    2.52466800
 C                 -0.31796200    2.19957800    0.42722300
 C                  0.56009300    1.97030400   -0.64114700
 H                  1.57529700    1.64629700   -0.42968600
 C                  0.13622600    2.11307500   -1.96128300
 H                  0.82497100    1.91980200   -2.77869100
 C                 -1.18974500    2.45602400   -2.22850100
 H                 -1.54169700    2.50599300   -3.25579500
 C                 -2.09791200    2.69005100   -1.18926500
 C                 -1.63673400    2.59216800    0.13835700
 C                 -3.56570100    2.94976300   -1.51569100
 H                 -4.12933800    3.02404400   -0.58699300
 H                 -3.66952300    3.90606700   -2.04183600
 C                 -4.13375300    1.84287300   -2.38521700
 C                 -4.47424600    2.05402400   -3.72807700
 H                 -4.41974500    3.06017200   -4.13695200
 C                 -4.86504400    0.98870900   -4.54455000
 H                 -5.13564600    1.16783300   -5.58134600
 C                 -4.85507100   -0.31471900   -4.03809400
 H                 -5.08507200   -1.15284000   -4.69182400
 C                 -4.50937700   -0.56471400   -2.70367800
 C                 -4.22086200    0.53606200   -1.87485400
 C                 -4.26166200   -1.97683200   -2.19875300
 H                 -4.81677100   -2.18520600   -1.28311900
 H                 -4.60855700   -2.68984400   -2.95580200
 C                 -2.77348500   -2.18318500   -1.93285500
 C                 -1.83982600   -1.88598000   -2.93277500
 H                 -2.19505400   -1.54803700   -3.90267800
 C                 -0.47066700   -1.97329600   -2.68453300
 H                  0.24233500   -1.72571300   -3.46334300
 C                 -0.01550900   -2.33791100   -1.41721100
 H                  1.05084400   -2.34927000   -1.21068000
 C                 -0.91835600   -2.65240300   -0.39380700
 C                 -2.29532000   -2.58758100   -0.67458800
 C                 -0.39745600   -2.98053900    1.00339300
 H                 -1.24432200   -3.15810600    1.66865400
 H                  0.18774000   -3.90684000    0.97164000
 C                 -2.22437900   -0.89147700    2.72440100
 H                 -1.60879400   -1.51349200    3.38737800
 H                 -2.99159500   -1.53063800    2.27884500
 C                 -2.85282000    0.25996700    3.50133800
 H                 -3.32652800    0.94001600    2.78667000
 H                 -2.06305000    0.83486300    4.00006300
 C                 -3.86570700   -0.25021800    4.53299000
 H                 -4.66068400   -0.83257500    4.05127300
 H                 -4.33833700    0.58014800    5.06768600
 H                 -3.38692100   -0.89789500    5.27749900
 C                 -2.77613000    4.19656900    1.49491000
 H                 -3.70134700    4.18781200    2.08195600
 H                 -2.96807000    4.75746200    0.56895700
 C                 -1.64729100    4.85565200    2.28462800
 H                 -0.72109000    4.79674600    1.70086400
 H                 -1.48120700    4.28600400    3.20652000
 C                 -1.96989500    6.31815500    2.61303200
 H                 -2.11028100    6.90774700    1.69921100
 H                 -1.16026700    6.78044300    3.18677200
 H                 -2.88853200    6.39890100    3.20662700
 C                 -4.97622800    0.03709000    0.33761900
 H                 -4.52693300   -0.53276500    1.15213900
 H                 -5.71382100   -0.60894400   -0.15634700
 C                 -5.65669700    1.29666500    0.86566400
 H                 -6.09271100    1.84994200    0.02439900
 H                 -4.89140100    1.93706200    1.31569800
 C                 -6.74765700    0.95487700    1.88744700
 H                 -7.52077800    0.31362300    1.44689100
 H                 -7.23791900    1.86078900    2.25867400
 H                 -6.32801800    0.42578500    2.75062900
 C                 -3.59293600   -4.26007100    0.40000000
 H                 -2.69364300   -4.88660500    0.48439600
 H                 -4.11374400   -4.53806700   -0.52934600
 C                 -4.49882800   -4.44683900    1.60880000
 H                 -3.93872400   -4.16717000    2.51027400
 H                 -4.72388700   -5.51761300    1.69353200
 C                 -5.79834200   -3.63857500    1.52595800
 H                 -5.58760700   -2.56727700    1.48471500
 H                 -6.43561500   -3.82731600    2.39627200
 H                 -6.36810100   -3.90245800    0.62662400
 O                 -1.41821200   -0.39000500    1.63652300
 O                 -2.51736400    2.81536500    1.18504700
 O                 -3.88830900    0.32378700   -0.55832200
 O                 -3.20511800   -2.87654800    0.33135400
 H                  2.76791100    1.20519200    2.26036600
 C                  4.16861700   -1.13901600    2.16049300
 C                  4.57071400   -2.03453400    3.16576600
 C                  5.16151400   -0.49538200    1.37595100
 C                  5.91963200   -2.27817500    3.43224400
 H                  3.80438900   -2.52976700    3.75581600
 C                  6.51431900   -0.74622700    1.66094600
 C                  6.89614600   -1.62158000    2.68164900
 H                  6.20148300   -2.96737400    4.22325300
 H                  7.28589100   -0.26575200    1.06934700
 H                  7.95083800   -1.79424200    2.87705800
 P                  4.65153300    0.65131500   -0.00150100
 C                  6.28741900    1.12214300   -0.73383900
 C                  6.97958000    0.35061500   -1.68264700
 C                  6.85398400    2.33625300   -0.30912100
 C                  8.20982200    0.78094900   -2.18822100
 H                  6.55792900   -0.58823500   -2.02830000
 C                  8.09042300    2.76202400   -0.80433900
 H                  6.32448300    2.95273800    0.41355800
 C                  8.77054400    1.98504300   -1.74775400
 H                  8.73128200    0.17413900   -2.92352600
 H                  8.51546700    3.70137700   -0.46171500
 H                  9.72708200    2.31747100   -2.14114200
 C                  4.02205500   -0.54043200   -1.27128000
 C                  4.18883400   -1.93252800   -1.20772700
 C                  3.35956800    0.00951800   -2.38183200
 C                  3.71713200   -2.75275600   -2.23731800
 H                  4.68872900   -2.38004900   -0.35462100
 C                  2.90161900   -0.80690800   -3.41770000
 H                  3.20621400    1.08434000   -2.43973200
 C                  3.08004700   -2.19234600   -3.34844300
 H                  3.84875700   -3.82930700   -2.17062700
 H                  2.39270600   -0.36333900   -4.26882500
 H                  2.71127000   -2.83124600   -4.14563600
124
D
 C                 -2.72059200    1.04356600   -1.86342100
 C                 -1.86439100    2.04332500   -1.37676000
 C                 -0.48388500    1.84133600   -1.28069900
 C                  0.03909700    0.60738700   -1.70178600
 C                 -0.80088100   -0.45016800   -2.09245900
 C                 -2.17260400   -0.20333900   -2.19955100
 H                 -2.82860400   -1.00512000   -2.52457700
 C                  0.44005100    2.85459300   -0.63348100
 H                 -0.09473400    3.80341300   -0.50656800
 H                  1.30295500    3.04290100   -1.27227900
 C                  0.93550100    2.35057800    0.71854200
 C                  0.01279000    1.90477800    1.67405800
 H                 -1.04949100    1.95238000    1.45159500
 C                  0.44049100    1.36744000    2.88756800
 H                 -0.28760800    1.02543600    3.61470200
 C                  1.80475400    1.22547400    3.13834000
 H                  2.14152500    0.74180800    4.05161500
 C                  2.75763300    1.64551200    2.20311500
 C                  2.30792100    2.25021900    1.01353100
 C                  4.23343200    1.34439300    2.44765800
 H                  4.80987500    1.65379100    1.57725400
 H                  4.59956900    1.91708200    3.30798000
 C                  4.43208500   -0.13621900    2.71674700
 C                  4.74588000   -0.61855600    3.99452600
 H                  4.95798200    0.09060600    4.79118500
 C                  4.76939700   -1.99110900    4.25726800
 H                  5.02239300   -2.35167000    5.25037800
 C                  4.41576700   -2.89613600    3.25204200
 H                  4.36346800   -3.95961800    3.47316200
 C                  4.09016300   -2.45005200    1.96431900
 C                  4.17086300   -1.07000000    1.69834200
 C                  3.50294500   -3.39199500    0.92642400
 H                  4.04548400   -3.34022400   -0.01852400
 H                  3.59287000   -4.42093900    1.29362200
 C                  2.03585400   -3.06183200    0.67166400
 C                  1.13463700   -3.00344500    1.74210200
 H                  1.49126300   -3.22456200    2.74475000
 C                 -0.19382900   -2.62715700    1.54110700
 H                 -0.87781900   -2.57247900    2.38325400
 C                 -0.63203000   -2.28020100    0.26295600
 H                 -1.65116700   -1.93295400    0.11450000
 C                  0.23877400   -2.33008800   -0.83282800
 C                  1.56613900   -2.73901800   -0.61283800
 C                 -0.24139400   -1.85773200   -2.20311200
 H                  0.58501100   -1.91171000   -2.91318500
 H                 -1.02878000   -2.52484400   -2.57201400
 C                  2.11297600    0.25832500   -2.85868600
 H                  1.40404800    0.19091700   -3.69411600
 H                  2.65059500   -0.69159200   -2.79250900
 C                  3.07681600    1.42016100   -3.06886300
 H                  3.65806000    1.55568400   -2.15230600
 H                  2.50449600    2.34505000   -3.21114800
 C                  3.99206900    1.17276400   -4.27379700
 H                  4.57435100    0.25245600   -4.14393800
 H                  4.69904600    1.99762000   -4.41031500
 H                  3.41506500    1.06993800   -5.20092800
 C                  3.86679200    3.94399200    0.36838500
 H                  4.76313300    3.96329100   -0.26164400
 H                  4.19091200    3.96737300    1.41870300
 C                  2.97452400    5.14636900    0.06670900
 H                  2.05979900    5.07203900    0.66675700
 H                  2.67079700    5.10643500   -0.98595000
 C                  3.69293800    6.46821200    0.36337900
 H                  3.98179300    6.53368300    1.41917200
 H                  3.04929400    7.32511700    0.14004400
 H                  4.60398600    6.56865900   -0.23876800
 C                  4.89058100   -0.75551400   -0.55831400
 H                  4.35723000   -0.75041100   -1.50972300
 H                  5.37911600   -1.73336200   -0.45418100
 C                  5.93487200    0.35645700   -0.51515700
 H                  6.43549400    0.34216600    0.46102400
 H                  5.41924300    1.31873100   -0.60305700
 C                  6.96907300    0.19256000   -1.63529800
 H                  7.49773200   -0.76462500   -1.55169300
 H                  7.71731200    0.99113000   -1.60129000
 H                  6.49163500    0.22477900   -2.62130100
 C                  2.44643300   -4.02317600   -2.40590400
 H                  1.41413800   -4.29104500   -2.67091500
 H                  2.84733300   -4.81797300   -1.75795600
 C                  3.29822600   -3.85621600   -3.65582800
 H                  2.86115200   -3.05859400   -4.27018700
 H                  3.22121300   -4.78396200   -4.23699800
 C                  4.76828200   -3.54301800   -3.35510200
 H                  4.86214600   -2.60084400   -2.80961000
 H                  5.35051400   -3.46087300   -4.27896100
 H                  5.21892500   -4.33210800   -2.74084400
 O                  1.39363600    0.42066300   -1.61768400
 O                  3.23410700    2.68523900    0.07865700
 O                  3.86708800   -0.60412400    0.44046100
 O                  2.44647000   -2.77872000   -1.68338000
 H                 -2.28685700    2.99055300   -1.05092000
 C                 -4.17938900    1.31624300   -2.02170700
 C                 -4.56452100    2.36337300   -2.87554500
 C                 -5.18231200    0.58550100   -1.33328300
 C                 -5.90871300    2.67732400   -3.08697900
 H                 -3.78924000    2.92467700   -3.38988400
 C                 -6.53030100    0.91008600   -1.56058800
 C                 -6.89646900    1.93937000   -2.43247700
 H                 -6.17865800    3.48584600   -3.76045500
 H                 -7.30944400    0.36473900   -1.03930400
 H                 -7.94763000    2.16683500   -2.58642600
 P                 -4.68726300   -0.76572300   -0.14897900
 C                 -4.04698300    0.21043800    1.28807200
 C                 -4.19531500    1.59836400    1.43401200
 C                 -3.39695400   -0.50941700    2.30505300
 C                 -3.71860400    2.24781200    2.57691700
 H                 -4.68589800    2.17563600    0.65677000
 C                 -2.93575900    0.13549800    3.45434700
 H                 -3.25541200   -1.58245900    2.20028900
 C                 -3.09659400    1.51781200    3.59402900
 H                 -3.83543000    3.32388300    2.67242300
 H                 -2.43748000   -0.43805400    4.23086300
 H                 -2.72507100    2.02426500    4.48013700
 C                 -6.33149600   -1.32223300    0.50061200
 C                 -6.92939600   -2.42813400   -0.12815300
 C                 -7.00124100   -0.71598600    1.57670800
 C                 -8.17408400   -2.90565100    0.29336200
 H                 -6.41904900   -2.91845800   -0.95395600
 C                 -8.23953800   -1.20066600    2.00829100
 H                 -6.55696700    0.13716300    2.08006100
 C                 -8.83152000   -2.29350400    1.36567500
 H                 -8.62351700   -3.75826400   -0.20812800
 H                 -8.74289400   -0.72193500    2.84393600
 H                 -9.79445000   -2.66819500    1.70116200
124
E
 C                 -2.52549100    0.98083400   -2.14748300
 C                 -1.60838400    2.00957400   -1.89462100
 C                 -0.23892400    1.75213800   -1.76676900
 C                  0.21264900    0.43233700   -1.93442000
 C                 -0.68843000   -0.63089100   -2.13032200
 C                 -2.04871500   -0.33228600   -2.25928600
 H                 -2.75670000   -1.14513700   -2.40084200
 C                  0.72932200    2.81707700   -1.29043000
 H                  0.27994800    3.80725700   -1.43063300
 H                  1.65276500    2.78280700   -1.86736300
 C                  1.06199300    2.59847400    0.18338100
 C                  0.02512100    2.48853300    1.11952900
 H                 -0.99993700    2.61026800    0.78110000
 C                  0.28752200    2.19155900    2.45617000
 H                 -0.52879100    2.10359900    3.16785600
 C                  1.60247300    1.96090400    2.86378600
 H                  1.81000700    1.66286700    3.88839600
 C                  2.66662700    2.06441100    1.96058000
 C                  2.38500600    2.42749500    0.62841000
 C                  4.07636300    1.70129300    2.41524100
 H                  4.76261600    1.81173800    1.57706200
 H                  4.40321800    2.39001400    3.20304400
 C                  4.12991200    0.28122400    2.95006100
 C                  4.30076200    0.01372700    4.31494100
 H                  4.48233000    0.83987000    4.99834300
 C                  4.22888500   -1.29360400    4.80371900
 H                  4.37249100   -1.48833500    5.86280300
 C                  3.92618800   -2.34423200    3.93264400
 H                  3.80484500   -3.35267300    4.32116300
 C                  3.73770900   -2.11430300    2.56320500
 C                  3.90520600   -0.80157700    2.08113800
 C                  3.20369400   -3.20594100    1.64927500
 H                  3.82234800   -3.32869300    0.75953100
 H                  3.22653600   -4.15890500    2.19042000
 C                  1.77520500   -2.89166100    1.21974600
 C                  0.79197800   -2.65815600    2.18932100
 H                  1.05850500   -2.73889500    3.24002400
 C                 -0.50225000   -2.28742200    1.82320900
 H                 -1.25373100   -2.09919200    2.58506800
 C                 -0.81950800   -2.11727700    0.47548000
 H                 -1.80778900   -1.76276600    0.19826400
 C                  0.13567400   -2.34622600   -0.52316600
 C                  1.42388100   -2.75403100   -0.13443300
 C                 -0.21806100   -2.06792800   -1.98225800
 H                  0.64650200   -2.27821400   -2.61233800
 H                 -1.02289800   -2.73957500   -2.30185800
 C                  2.30012200   -0.24537100   -2.92923700
 H                  1.62429900   -0.37744500   -3.78425800
 H                  2.73271500   -1.21951300   -2.68144900
 C                  3.39429700    0.76552200   -3.25541300
 H                  3.92606300    1.00257200   -2.32874800
 H                  2.93511200    1.70137000   -3.59671400
 C                  4.35531800    0.22493400   -4.32030900
 H                  4.83056700   -0.70494300   -3.98512600
 H                  5.14984000    0.94579600   -4.53903900
 H                  3.83181700    0.00889800   -5.25956700
 C                  4.14709300    3.80440000   -0.20795800
 H                  5.10544300    3.60552000   -0.70080300
 H                  4.35254500    4.05957800    0.84155300
 C                  3.42141500    4.95724300   -0.89842200
 H                  2.44143400    5.09692600   -0.42694300
 H                  3.23735500    4.68308000   -1.94387200
 C                  4.23093000    6.25730100   -0.82351600
 H                  4.39958600    6.55952100    0.21694400
 H                  3.70785400    7.07612300   -1.32783900
 H                  5.21169100    6.14319700   -1.30090300
 C                  4.79041300   -0.91754100   -0.14238500
 H                  4.31155000   -1.04867000   -1.11327200
 H                  5.20570000   -1.88777800    0.15866500
 C                  5.90374600    0.12269400   -0.21780700
 H                  6.35335500    0.24251700    0.77595800
 H                  5.45913500    1.08376800   -0.49379000
 C                  6.97801600   -0.28674500   -1.23280200
 H                  7.43242700   -1.24882600   -0.96693800
 H                  7.77899900    0.45813900   -1.28240000
 H                  6.55228000   -0.38620400   -2.23787800
 C                  2.39310700   -4.33017800   -1.61876700
 H                  1.37213800   -4.61815700   -1.90565000
 H                  2.72757800   -5.01532500   -0.82435400
 C                  3.32626800   -4.39082900   -2.81947800
 H                  2.94929500   -3.70516400   -3.58906600
 H                  3.26172200   -5.40353100   -3.23753200
 C                  4.78261700   -4.05207600   -2.48258300
 H                  4.86948600   -3.02690700   -2.11549800
 H                  5.42397500   -4.15256400   -3.36454200
 H                  5.17111400   -4.72048300   -1.70458600
 O                  1.55296800    0.19280000   -1.77637400
 O                  3.42509100    2.56145100   -0.27619600
 O                  3.72436200   -0.53641300    0.74469000
 O                  2.38322100   -2.98394100   -1.10988800
 H                 -1.97376600    3.02352700   -1.75043300
 C                 -3.98397200    1.28681200   -2.21236500
 C                 -4.45531000    2.12053400   -3.24405300
 C                 -4.90128300    0.79853600   -1.25219000
 C                 -5.80489300    2.45529300   -3.34552500
 H                 -3.74530900    2.49638700   -3.97561200
 C                 -6.25910000    1.14547900   -1.36987000
 C                 -6.71533700    1.96034100   -2.40482900
 H                 -6.14585800    3.09509400   -4.15469600
 H                 -6.96976500    0.77606700   -0.63720000
 H                 -7.76977800    2.21270400   -2.47343100
 P                 -4.28293400   -0.19677800    0.19859800
 C                 -4.85105300    0.85380400    1.61700600
 C                 -6.15958100    0.89186200    2.12723700
 C                 -3.87433000    1.67764200    2.20281400
 C                 -6.48509300    1.74468300    3.18525800
 H                 -6.92607300    0.24651300    1.70861700
 C                 -4.20046100    2.53920500    3.25478200
 H                 -2.85189400    1.63723600    1.83629100
 C                 -5.50818100    2.57457200    3.74839100
 H                 -7.50122800    1.76150800    3.57014400
 H                 -3.43283300    3.17141900    3.69252300
 H                 -5.76386600    3.23696900    4.57061300
 C                 -5.45756700   -1.62190100    0.23137400
 C                 -6.03805700   -2.14055400   -0.93947800
 C                 -5.64361200   -2.32670000    1.43657200
 C                 -6.79253900   -3.31822300   -0.90408400
 H                 -5.90898900   -1.62278100   -1.88504200
 C                 -6.40307700   -3.49776600    1.47289200
 H                 -5.19803900   -1.95492600    2.35562900
 C                 -6.98186100   -4.00000400    0.30127600
 H                 -7.23529000   -3.69793500   -1.82101600
 H                 -6.54107100   -4.01894300    2.41634300
 H                 -7.57135400   -4.91194100    0.32897500
127
intra Au(CO)L
 C                  2.03920200    1.09104400    2.27032500
 C                  1.12524500    2.10260600    1.94179900
 C                 -0.23581600    1.83100400    1.77509000
 C                 -0.68959000    0.51254100    1.98285200
 C                  0.20897800   -0.53267800    2.28272500
 C                  1.56804300   -0.21979900    2.43401400
 H                  2.27008000   -1.01503700    2.66835800
 C                 -1.19126300    2.91445100    1.30853000
 H                 -0.77252700    3.89352500    1.56559000
 H                 -2.14475000    2.80903600    1.82029000
 C                 -1.43044200    2.83975600   -0.19512400
 C                 -0.37346600    3.06054300   -1.09060000
 H                  0.60266200    3.33389300   -0.69782100
 C                 -0.55799400    2.93327600   -2.47032500
 H                  0.26407200    3.13292300   -3.15157400
 C                 -1.79060200    2.50116200   -2.96158400
 H                 -1.91990900    2.32425900   -4.02621000
 C                 -2.86523500    2.25242400   -2.09845300
 C                 -2.69328700    2.51042700   -0.72090500
 C                 -4.15954400    1.66467700   -2.64628200
 H                 -4.93185500    1.71620600   -1.88183500
 H                 -4.49595700    2.26455500   -3.49866700
 C                 -3.99351400    0.22166300   -3.10798300
 C                 -3.91369500   -0.09014200   -4.47137600
 H                 -4.01580800    0.70590000   -5.20492100
 C                 -3.70992200   -1.40523900   -4.89625600
 H                 -3.66259300   -1.63488200   -5.95681600
 C                 -3.55407800   -2.42230800   -3.95119500
 H                 -3.36793900   -3.44128500   -4.28209200
 C                 -3.61370700   -2.15233900   -2.57667600
 C                 -3.86961900   -0.82508400   -2.17263400
 C                 -3.30694300   -3.25791400   -1.57066300
 H                 -4.04216900   -3.28023300   -0.76757100
 H                 -3.37371500   -4.21954300   -2.09070000
 C                 -1.91746500   -3.12161200   -0.96266500
 C                 -0.78143800   -3.30482900   -1.76298000
 H                 -0.91327500   -3.56164000   -2.81079000
 C                  0.50110100   -3.15936700   -1.23467700
 H                  1.37449400   -3.33553600   -1.85548300
 C                  0.65739100   -2.75031700    0.09245800
 H                  1.65277200   -2.59908500    0.49746500
 C                 -0.45329200   -2.53412500    0.91794000
 C                 -1.73390200   -2.79748400    0.39597300
 C                 -0.25296600   -1.98467700    2.32612000
 H                 -1.17952400   -2.08199400    2.89086800
 H                  0.50900200   -2.57779300    2.84241800
 C                 -2.82905000   -0.03525600    2.96246800
 H                 -2.19063000   -0.08578100    3.85348900
 H                 -3.26738900   -1.02177700    2.79381000
 C                 -3.92189300    1.01381000    3.13477500
 H                 -4.39799400    1.17282900    2.16313000
 H                 -3.47196400    1.97181100    3.42166300
 C                 -4.95034100    0.58022400    4.18642300
 H                 -5.43917100   -0.35801400    3.89793900
 H                 -5.73060400    1.33844300    4.30759900
 H                 -4.48305700    0.42368000    5.16617900
 C                 -4.63842000    3.57787200    0.13408400
 H                 -5.58388100    3.22438400    0.55839800
 H                 -4.82963100    3.89988900   -0.89920300
 C                 -4.09095000    4.73910600    0.96020100
 H                 -3.11303200    5.03552800    0.56302000
 H                 -3.93080300    4.39669700    1.98926000
 C                 -5.04904100    5.93621600    0.94379900
 H                 -5.20146500    6.30799900   -0.07620100
 H                 -4.65527400    6.76183200    1.54484500
 H                 -6.03029400    5.66499900    1.35101200
 C                 -5.00386300   -0.86871900   -0.04467400
 H                 -4.62845000   -0.85032200    0.97704900
 H                 -5.30471300   -1.89803300   -0.26980500
 C                 -6.20335400    0.05859000   -0.20086100
 H                 -6.54544600    0.04369300   -1.24328700
 H                 -5.88481500    1.07816100    0.02751300
 C                 -7.34518600   -0.36205900    0.73318200
 H                 -7.68074200   -1.38390600    0.52001900
 H                 -8.20832500    0.30234600    0.62443600
 H                 -7.02755600   -0.32854500    1.78216200
 C                 -3.03913200   -4.04777100    1.89496900
 H                 -2.07880200   -4.41630800    2.27975900
 H                 -3.40270900   -4.76785000    1.14666800
 C                 -4.03791100   -3.89451900    3.03218700
 H                 -3.63999600   -3.17621600    3.75998500
 H                 -4.08348100   -4.86428300    3.54434200
 C                 -5.44305100   -3.47691100    2.58874400
 H                 -5.44172400   -2.47431200    2.15828900
 H                 -6.13553700   -3.47631500    3.43682200
 H                 -5.83700300   -4.16521500    1.83158000
 O                 -2.02051100    0.25959400    1.79813200
 O                 -3.77380400    2.42155500    0.13063500
 O                 -3.86736500   -0.49375800   -0.84075100
 O                 -2.82431900   -2.77003300    1.24739100
 H                  1.48749500    3.11648800    1.79430500
 C                  3.48137400    1.44131300    2.42404900
 C                  3.86112000    2.21210400    3.53545900
 C                  4.47975200    1.07339400    1.49088700
 C                  5.18691800    2.59568400    3.73881500
 H                  3.09638100    2.50305700    4.24928300
 C                  5.81426900    1.46585900    1.70145500
 C                  6.16957500    2.21772000    2.82029800
 H                  5.45047800    3.18731600    4.61030200
 H                  6.58088700    1.19323800    0.98396200
 H                  7.20442900    2.51090600    2.96652500
 C                  5.36681000    0.52368500   -1.25459200
 C                  6.54535800   -0.22246900   -1.40723300
 C                  5.14661200    1.65605200   -2.05632600
 C                  7.49724400    0.16690700   -2.35367900
 H                  6.72051600   -1.10303600   -0.79745400
 C                  6.10438000    2.04391700   -2.99444300
 H                  4.23188400    2.23309700   -1.95068200
 C                  7.27974800    1.29906000   -3.14465700
 H                  8.40644100   -0.41485500   -2.47062100
 H                  5.93035000    2.92009900   -3.61141100
 H                  8.02096100    1.59803500   -3.87963700
 C                  4.40488900   -1.66839000    0.43376700
 C                  4.81276900   -2.05256600    1.71819600
 C                  4.17443900   -2.64759000   -0.54820000
 C                  4.98542900   -3.40839300    2.01691100
 H                  4.99462500   -1.30616900    2.48461100
 C                  4.35658900   -3.99649800   -0.24757600
 H                  3.84414300   -2.35623800   -1.54142000
 C                  4.75889200   -4.37920900    1.03796700
 H                  5.29736900   -3.70101300    3.01481800
 H                  4.17399400   -4.74740200   -1.01004700
 H                  4.89126900   -5.43061800    1.27407500
 P                  4.10801700    0.08262400   -0.00668800
 Au                 1.91666600    0.24254500   -0.83881500
 C                  0.01215300    0.05198500   -1.43554100
 O                 -1.06232000   -0.19445900   -1.69174500
127
extra Au(CO)L
 C                 -2.04422900   -0.01325500    2.13155700
 C                 -1.42995500    1.14666400    1.64673900
 C                 -0.27719600    1.08703800    0.85984400
 C                  0.25519200   -0.17691800    0.56131800
 C                 -0.23213400   -1.34520700    1.18013500
 C                 -1.40184500   -1.24945200    1.94699200
 H                 -1.82654200   -2.14550800    2.39229500
 C                  0.40858300    2.34027300    0.36091700
 H                 -0.24619500    3.20002000    0.53818600
 H                  0.57074800    2.27311800   -0.71358300
 C                  1.75226200    2.54368900    1.04641000
 C                  1.82951300    2.55042700    2.44492800
 H                  0.91502800    2.45161600    3.02453500
 C                  3.05936600    2.65615500    3.09457400
 H                  3.10586900    2.66325200    4.17981600
 C                  4.23320500    2.70848500    2.34167200
 H                  5.19803100    2.72264900    2.84211900
 C                  4.19674600    2.69804400    0.94196200
 C                  2.94145800    2.66301200    0.30569400
 C                  5.50084200    2.62635600    0.15555900
 H                  5.27763500    2.61176800   -0.91015900
 H                  6.10766100    3.51684400    0.35504900
 C                  6.29361700    1.39126300    0.54726700
 C                  7.47508900    1.48315900    1.29484200
 H                  7.88427800    2.46488500    1.52080000
 C                  8.12025500    0.33426100    1.76040900
 H                  9.04061800    0.41963200    2.33098400
 C                  7.55311800   -0.92230000    1.52926100
 H                  8.01929000   -1.81204000    1.94572500
 C                  6.36771700   -1.05315700    0.79373500
 C                  5.78696600    0.11182000    0.25680800
 C                  5.63760500   -2.38399000    0.70813800
 H                  5.37896900   -2.63657600   -0.32069100
 H                  6.30155000   -3.17453600    1.07632000
 C                  4.36182100   -2.35829600    1.54280200
 C                  4.41644600   -2.00590800    2.89738400
 H                  5.38081100   -1.77775400    3.34325300
 C                  3.25488600   -1.91370900    3.66514700
 H                  3.31492200   -1.63755400    4.71389900
 C                  2.01315700   -2.14356300    3.07097900
 H                  1.10137600   -2.02242500    3.65068400
 C                  1.91919200   -2.49689700    1.71999600
 C                  3.10487200   -2.62698000    0.97512900
 C                  0.54815100   -2.64320700    1.07061300
 H                  0.67969500   -2.93510500    0.02650800
 H                 -0.01864300   -3.44156900    1.56271300
 C                  1.03841400   -0.80530700   -1.60293400
 H                  0.05341500   -1.29084200   -1.59245100
 H                  1.79012400   -1.57753300   -1.78097600
 C                  1.07753200    0.27007400   -2.68092900
 H                  2.00956800    0.83175700   -2.57250300
 H                  0.26204900    0.98446400   -2.51339000
 C                  0.95773600   -0.34547000   -4.07973500
 H                  1.77001300   -1.05688700   -4.26917400
 H                  1.00272500    0.42535100   -4.85543000
 H                  0.01011500   -0.88515700   -4.20087100
 C                  2.98898600    3.97695800   -1.68942600
 H                  3.28472800    3.77958700   -2.72576200
 H                  3.79791300    4.54407000   -1.20798700
 C                  1.68661700    4.77493400   -1.64934000
 H                  1.37902800    4.90624700   -0.60536800
 H                  0.89927500    4.19303500   -2.14355700
 C                  1.84125600    6.14090400   -2.32767600
 H                  2.60345200    6.74811500   -1.82572500
 H                  0.90065000    6.70056400   -2.30407200
 H                  2.13941700    6.03206800   -3.37729900
 C                  4.74945000   -0.44423800   -1.82722700
 H                  3.77706900   -0.87574300   -2.06633700
 H                  5.49524100   -1.24741300   -1.88617100
 C                  5.10114000    0.66631800   -2.81225400
 H                  6.07914200    1.08761000   -2.54862100
 H                  4.36135700    1.46598400   -2.70765100
 C                  5.12793500    0.13955700   -4.25223900
 H                  5.86583900   -0.66296300   -4.37019200
 H                  5.38490400    0.93505800   -4.95911000
 H                  4.15007300   -0.26241600   -4.54301500
 C                  3.04445900   -4.40369800   -0.59791500
 H                  2.29479000   -4.88895600    0.04264600
 H                  4.03303800   -4.80130600   -0.32346600
 C                  2.74311200   -4.65487500   -2.06823000
 H                  1.74887700   -4.24799700   -2.29505000
 H                  2.68120300   -5.74099600   -2.21181000
 C                  3.78720900   -4.05750500   -3.01815500
 H                  3.82469500   -2.96942900   -2.92572100
 H                  3.55672100   -4.30260200   -4.06015800
 H                  4.78770600   -4.44596500   -2.79355400
 O                  1.31713800   -0.25360500   -0.29814900
 O                  2.87471700    2.67835400   -1.07746100
 O                  4.62357800    0.01887200   -0.47164700
 O                  3.02264200   -2.98249900   -0.36169800
 H                 -1.88368100    2.11231400    1.84326600
 C                 -3.40035400    0.06210200    2.74696800
 C                 -3.56816800   -0.02485600    4.13399600
 C                 -4.54858900    0.23124100    1.93235500
 C                 -4.83681400    0.06689100    4.71434700
 H                 -2.68962300   -0.15546100    4.75885800
 C                 -5.81944500    0.32532100    2.52053300
 C                 -5.96220100    0.24932500    3.90810300
 H                 -4.94283000    0.00040800    5.79291600
 H                 -6.70129800    0.45014100    1.90129700
 H                 -6.94991700    0.32716200    4.35155100
 C                 -6.07934600    0.14410900   -0.57209100
 C                 -6.77996600    1.26639000   -1.03727200
 C                 -6.69034600   -1.12142800   -0.60045300
 C                 -8.08387600    1.12089900   -1.52141100
 H                 -6.31853000    2.24788500   -1.02918000
 C                 -7.99407400   -1.25891500   -1.07689400
 H                 -6.15041000   -1.99734900   -0.25101500
 C                 -8.69241900   -0.13692000   -1.53883700
 H                 -8.62067200    1.99242200   -1.88332400
 H                 -8.46124100   -2.23872700   -1.09334200
 H                 -9.70510700   -0.24534800   -1.91505100
 C                 -3.73822400    1.91537200   -0.36767300
 C                 -4.09300600    3.04826800    0.38197500
 C                 -2.86658300    2.04521500   -1.45924500
 C                 -3.57185500    4.29848900    0.04221400
 H                 -4.75301400    2.95504800    1.23958700
 C                 -2.34757800    3.29728500   -1.79301300
 H                 -2.57296800    1.17378600   -2.03685100
 C                 -2.69545700    4.42347700   -1.04117900
 H                 -3.84205000    5.17040400    0.62984000
 H                 -1.65875800    3.38852300   -2.62704200
 H                 -2.27854400    5.39375200   -1.29336300
 Au                -3.05979600   -1.51451300   -0.71298900
 P                 -4.38419700    0.27361900    0.09947100
 C                 -2.04716900   -3.07659600   -1.45500000
 O                 -1.45697400   -3.96086500   -1.84890100

