122
1•Au
 Au                -1.07081800   -0.15250800   -0.56291800
 H                  0.27346600   -0.16935300   -1.58745400
 Cu                 1.59101300    0.27963200   -0.72214200
 N                  3.06127500   -1.11438400   -0.67057800
 C                  4.31128500   -0.73718900   -0.63020500
 C                  4.77965700    0.58866200   -0.56297000
 H                  5.84621800    0.71853900   -0.62531900
 C                  4.02623200    1.75088400   -0.35034600
 N                  2.71767100    1.84005300   -0.25902200
 C                  5.42401700   -1.80347200   -0.64187300
 C                  4.87531500    3.03243100   -0.22266200
 F                  5.39299100   -2.55550600    0.47364000
 F                  5.30940400   -2.63673100   -1.68993300
 F                  6.65799200   -1.27891700   -0.71181300
 F                  6.17542900    2.83072600   -0.49128900
 F                  4.45856900    3.98231800   -1.07799700
 F                  4.82406000    3.55905800    1.01397900
 C                  2.64624100   -2.47735400   -0.62914600
 C                  2.40255500   -3.08200000    0.60996000
 C                  1.94696100   -4.39800900    0.63243500
 H                  1.77993300   -4.87573100    1.59689400
 C                  1.69828900   -5.11166400   -0.53407800
 C                  1.88877200   -4.46197500   -1.75050700
 H                  1.67155400   -4.99112000   -2.67732500
 C                  2.35317100   -3.15266700   -1.82188000
 C                  2.58929500   -2.31050900    1.88905500
 H                  1.89497300   -1.46234800    1.93236600
 H                  3.59949600   -1.90631500    1.98055800
 H                  2.39670400   -2.94377900    2.75823400
 C                  1.23796700   -6.54644500   -0.48778400
 H                  0.51807700   -6.76399200   -1.28237900
 H                  0.76438600   -6.78624000    0.46922600
 H                  2.07850100   -7.23657700   -0.61402500
 C                  2.52395200   -2.46337700   -3.14753300
 H                  3.56703000   -2.19190800   -3.32581700
 H                  1.94144900   -1.53688300   -3.18121700
 H                  2.19517500   -3.10504600   -3.96835200
 C                  2.05308500    3.02865600    0.17057300
 C                  1.46705900    3.88434400   -0.77412000
 C                  0.79001000    5.01082600   -0.32259900
 H                  0.35391700    5.68785800   -1.05645900
 C                  0.65150100    5.29729600    1.03381600
 C                  1.19813400    4.40482500    1.94714700
 H                  1.09053700    4.59853400    3.01370900
 C                  1.89621200    3.26801400    1.54116500
 C                  1.56065200    3.57614100   -2.24287300
 H                  1.09499700    2.60970700   -2.46571000
 H                  2.59915800    3.51478500   -2.57494900
 H                  1.05667100    4.34226600   -2.83684300
 C                 -0.10440900    6.51984400    1.48656300
 H                 -1.18205000    6.40620800    1.31977200
 H                  0.21499900    7.41226900    0.94092800
 H                  0.04473700    6.71127500    2.55216700
 C                  2.47545600    2.32224700    2.55977700
 H                  3.56020200    2.43055400    2.63214700
 H                  2.27845200    1.28019100    2.29045800
 H                  2.05407300    2.50958000    3.55050800
 C                 -2.88808600   -0.31251500    0.40580600
 N                 -4.05644800    0.26858000    0.05553900
 C                 -5.08347600   -0.13106900    0.89119900
 H                 -6.09131900    0.23200700    0.76606200
 C                 -4.54050900   -0.98400000    1.78563900
 H                 -4.97126400   -1.52866800    2.61087300
 N                 -3.19709000   -1.08148300    1.47163900
 C                 -4.21446200    1.17627600   -1.05179300
 C                 -4.06106000    2.54632600   -0.81262700
 C                 -4.20335400    3.40281200   -1.90219700
 H                 -4.08000100    4.47273500   -1.76240600
 C                 -4.48700800    2.90806400   -3.16633100
 H                 -4.58874300    3.59241200   -4.00350100
 C                 -4.63530900    1.54429100   -3.36896900
 H                 -4.85004900    1.17251400   -4.36686100
 C                 -4.50219100    0.64427000   -2.31379900
 C                 -3.70249900    3.09774300    0.55778300
 H                 -3.79810000    2.28965300    1.29028300
 C                 -2.24670900    3.57129200    0.58006900
 H                 -2.08976000    4.39921500   -0.11868800
 H                 -1.54904800    2.77579900    0.29973100
 H                 -1.96549100    3.92323900    1.57752700
 C                 -4.65243900    4.21586800    0.99440200
 H                 -5.69734700    3.89257700    0.97198500
 H                 -4.56342800    5.09829500    0.35352700
 H                 -4.41842800    4.53313400    2.01475100
 C                 -4.64079400   -0.84961400   -2.56202500
 H                 -4.58616100   -1.36568100   -1.59820600
 C                 -5.99661900   -1.19487400   -3.18389500
 H                 -6.10795100   -0.75758800   -4.18071000
 H                 -6.82561700   -0.83284600   -2.56880800
 H                 -6.10248500   -2.27851000   -3.28966600
 C                 -3.48623300   -1.37087700   -3.42339500
 H                 -2.51603900   -1.15820600   -2.96400200
 H                 -3.49242000   -0.91110100   -4.41687600
 H                 -3.56629300   -2.45420900   -3.55765100
 C                 -2.26017300   -1.92026000    2.17458900
 C                 -2.07045600   -3.22959300    1.71935000
 C                 -1.16293500   -4.02103000    2.41984800
 H                 -0.97538200   -5.03896100    2.08988100
 C                 -0.48272200   -3.52249200    3.51991300
 H                  0.22301300   -4.15538500    4.05080900
 C                 -0.68827400   -2.21692900    3.94104300
 H                 -0.13378500   -1.83770700    4.79457100
 C                 -1.58390000   -1.38293800    3.27569900
 C                 -2.78295000   -3.78507200    0.49642900
 H                 -3.49283100   -3.03235100    0.13875300
 C                 -3.58949200   -5.04130900    0.83646900
 H                 -4.31063200   -4.85404300    1.63770200
 H                 -2.94089400   -5.86168900    1.15860600
 H                 -4.14226600   -5.38853500   -0.04146600
 C                 -1.78908100   -4.05462500   -0.63760100
 H                 -1.07591000   -4.83793200   -0.36499500
 H                 -1.20553700   -3.16300000   -0.88703600
 H                 -2.31755400   -4.38131900   -1.53930600
 C                 -1.75913800    0.06350700    3.71086500
 H                 -2.61680800    0.48356900    3.17549200
 C                 -0.52655500    0.88581700    3.32290000
 H                 -0.32674100    0.83381900    2.24760200
 H                  0.36500100    0.52207200    3.84380800
 H                 -0.66022100    1.94069300    3.58431900
 C                 -2.05704300    0.18604500    5.20705000
 H                 -1.21162100   -0.14238100    5.81888600
 H                 -2.92786300   -0.40968600    5.49575400
 H                 -2.25896000    1.22879900    5.46847300

104
2•Au  
 Au                 0.00026000   -0.65995600   -0.65912900
 Cu                -0.00029500    1.98568300   -0.90180200
 H                  0.00043600    0.59720800   -1.79106900
 N                  1.48500600    3.25719200   -0.49167100
 C                  1.27236600    4.54705200   -0.27271700
 C                 -0.00057800    5.13957300   -0.22759100
 H                 -0.00069700    6.21298300   -0.07980100
 C                 -1.27338000    4.54676300   -0.27265100
 N                 -1.48576400    3.25683500   -0.49153400
 C                  2.44660500    5.47833600   -0.06020900
 H                  2.83074200    5.37797000    0.95855800
 H                  2.15213000    6.51735100   -0.20545500
 H                  3.26479300    5.25242300   -0.74854500
 C                 -2.44781700    5.47780300   -0.06015100
 H                 -3.26596800    5.25169400   -0.74846800
 H                 -2.15356300    6.51687400   -0.20544200
 H                 -2.83191800    5.37739700    0.95862400
 C                  2.77280900    2.72556500   -0.38560500
 C                  3.45077500    2.64189300    0.83108500
 F                  2.89371700    3.15172600    1.93870900
 C                  4.67766100    2.01379100    0.95004200
 F                  5.27220100    1.91242300    2.14619100
 C                  5.27258700    1.44518500   -0.16084900
 F                  6.45470100    0.82835300   -0.04613200
 C                  4.62085800    1.49248000   -1.38134400
 F                  5.17951800    0.92067900   -2.45034500
 C                  3.39634400    2.13111900   -1.48576100
 F                  2.79689200    2.15706900   -2.67752500
 C                 -2.77347200    2.72498100   -0.38539600
 C                 -3.39694600    2.13037100   -1.48549900
 F                 -2.79752500    2.15632300   -2.67727800
 C                 -4.62136500    1.49156100   -1.38101000
 F                 -5.17995500    0.91957100   -2.44994800
 C                 -5.27306300    1.44426500   -0.16049900
 F                 -6.45506300    0.82722900   -0.04569800
 C                 -4.67819400    2.01303000    0.95033900
 F                 -5.27268200    1.91163500    2.14651000
 C                 -3.45139200    2.64128300    0.83131600
 F                 -2.89437100    3.15123600    1.93890200
 C                  0.00026600   -2.38081200    0.47909800
 N                 -1.06852800   -3.08369400    0.91066400
 C                 -0.67509800   -4.21263300    1.60545700
 H                 -1.39221000   -4.89799700    2.02891600
 C                  0.67569600   -4.21250300    1.60562900
 H                  1.39283200   -4.89773100    2.02926700
 N                  1.06908600   -3.08349000    0.91093400
 C                 -2.43613500   -2.69864500    0.67090400
 C                 -3.05226600   -3.13433000   -0.50739000
 C                 -4.36648400   -2.72744900   -0.72635500
 H                 -4.87919800   -3.03350100   -1.63374300
 C                 -5.02655000   -1.92166300    0.18856900
 H                 -6.04434200   -1.60192100   -0.00846000
 C                 -4.38515400   -1.50245100    1.34570400
 H                 -4.91226800   -0.85692600    2.04373500
 C                 -3.07259500   -1.88494200    1.61558700
 C                 -2.33442700   -3.98459600   -1.54360700
 H                 -1.35421000   -4.26289900   -1.14331500
 C                 -2.09313500   -3.18675600   -2.82910100
 H                 -3.03768200   -2.89905400   -3.30149000
 H                 -1.52757100   -3.78360500   -3.55171400
 H                 -1.52969200   -2.26963700   -2.63136500
 C                 -3.09110700   -5.28409900   -1.83115100
 H                 -3.25914500   -5.86250200   -0.91800700
 H                 -2.52452400   -5.90900100   -2.52776300
 H                 -4.06744300   -5.09159300   -2.28589500
 C                 -2.37388100   -1.39819900    2.87556400
 H                 -1.38610500   -1.86718900    2.92484600
 C                 -3.13726200   -1.81247100    4.13640300
 H                 -4.12478300   -1.34351300    4.18057900
 H                 -2.58944200   -1.50532700    5.03207800
 H                 -3.28171200   -2.89598600    4.18289600
 C                 -2.15719900    0.11722800    2.83519800
 H                 -1.62156500    0.42501100    1.93095300
 H                 -1.57129000    0.44519800    3.69927100
 H                 -3.10912900    0.65502500    2.86585700
 C                  2.43668100   -2.69819900    0.67149100
 C                  3.07271100   -1.88419600    1.61620200
 C                  4.38527000   -1.50148700    1.34661900
 H                  4.91205000   -0.85571900    2.04467600
 C                  5.02708000   -1.92079100    0.18975000
 H                  6.04486300   -1.60088200   -0.00704900
 C                  4.36743100   -2.72687200   -0.72521800
 H                  4.88046300   -3.03298600   -1.63240600
 C                  3.05323100   -3.13397100   -0.50655300
 C                  2.37356800   -1.39738700    2.87591400
 H                  1.38580100   -1.86642600    2.92492400
 C                  3.13658600   -1.81151900    4.13701900
 H                  3.28106200   -2.89502500    4.18365000
 H                  2.58848800   -1.50431800    5.03250500
 H                  4.12407800   -1.34252200    4.18144200
 C                  2.15682000    0.11802400    2.83535500
 H                  3.10871100    0.65588000    2.86619600
 H                  1.57067600    0.44604600    3.69924900
 H                  1.62139300    0.42568900    1.93094900
 C                  2.33582900   -3.98452100   -1.54284000
 H                  1.35562000   -4.26308100   -1.14270600
 C                  2.09454000   -3.18682200   -2.82842300
 H                  1.53077600   -2.26986600   -2.63084500
 H                  1.52930400   -3.78388200   -3.55112000
 H                  3.03909400   -2.89885100   -3.30063600
 C                  3.09292200   -5.28382800   -1.83017600
 H                  4.06926500   -5.09108600   -2.28480600
 H                  2.52661200   -5.90894600   -2.52681500
 H                  3.26100000   -5.86211200   -0.91696400

136
3•Au
 Cu                -1.32942300    0.05059200   -0.08307100
 P                 -2.60774000    1.87170900   -0.60700100
 O                 -0.84598700    0.27753200    1.97040700
 C                 -1.32616200   -0.47115000    2.85362600
 C                 -2.06988300   -1.63369200    2.75103200
 H                 -2.35454600   -2.12006800    3.66988800
 C                 -2.44705000   -2.26382500    1.53233400
 N                 -2.22464700   -1.80825300    0.34089100
 C                 -1.00615400    0.01664800    4.27755600
 F                 -1.55946700    1.22896800    4.49822600
 F                  0.32573900    0.16202200    4.44261400
 F                 -1.43296400   -0.79100700    5.25994500
 C                 -3.17954600   -3.61001800    1.71435900
 F                 -4.43100200   -3.56787500    1.23129200
 F                 -3.28078700   -3.97830900    3.00201600
 F                 -2.53639200   -4.60996300    1.08592700
 C                 -2.65183200   -2.47745800   -0.84912300
 C                 -3.91632900   -2.21561900   -1.38485100
 C                 -4.25084600   -2.78348700   -2.61649700
 H                 -5.23642400   -2.57511600   -3.03114500
 C                 -3.37011900   -3.58902300   -3.32193100
 C                 -2.11308600   -3.82496700   -2.76483900
 H                 -1.40260200   -4.45134500   -3.30239500
 C                 -1.73291800   -3.28475900   -1.54406200
 C                 -4.92226400   -1.33724800   -0.68568800
 H                 -4.46814500   -0.72253000    0.09328700
 H                 -5.69953000   -1.94088100   -0.20945300
 H                 -5.41258300   -0.66873200   -1.39955200
 C                 -3.75132800   -4.20567900   -4.64332100
 H                 -3.87554200   -5.28950800   -4.55254400
 H                 -2.98395200   -4.02988500   -5.40305900
 H                 -4.69325400   -3.79762300   -5.01843200
 C                 -0.36937200   -3.56764800   -0.97539200
 H                  0.16906200   -2.64163600   -0.75118300
 H                  0.23562200   -4.14732600   -1.67672200
 H                 -0.43669400   -4.13366400   -0.04224700
 C                 -3.99277000    2.14261400    0.56294400
 C                 -3.67459400    2.09599000    1.92518200
 H                 -2.64499000    1.93453700    2.23445200
 C                 -4.66584400    2.24087000    2.88502300
 H                 -4.40008200    2.19860800    3.93717100
 C                 -5.99047100    2.42004500    2.49732100
 H                 -6.76890000    2.52291900    3.24789400
 C                 -6.31528100    2.45615200    1.14775800
 H                 -7.34855100    2.58756600    0.83937500
 C                 -5.32164100    2.32047500    0.18219500
 H                 -5.59103500    2.34267700   -0.86956900
 C                 -3.35892000    1.93925000   -2.27718700
 C                 -3.36311600    0.77879900   -3.04996200
 H                 -2.91299800   -0.13144500   -2.66359600
 C                 -3.93452600    0.77848200   -4.31897200
 H                 -3.93281900   -0.13628100   -4.90498900
 C                 -4.49299500    1.94249100   -4.82900800
 H                 -4.93519100    1.94562500   -5.82133700
 C                 -4.47565800    3.11147300   -4.07199900
 H                 -4.90069500    4.02683300   -4.47369300
 C                 -3.91021000    3.11099900   -2.80477400
 H                 -3.88799700    4.02973400   -2.22366700
 C                 -1.68036500    3.45714100   -0.55028300
 C                 -2.10286400    4.58162700    0.15641100
 H                 -3.02527500    4.55162700    0.72873400
 C                 -1.34117900    5.74735800    0.14136700
 H                 -1.67908100    6.61616700    0.69918600
 C                 -0.15942400    5.80085500   -0.58517600
 H                  0.43227100    6.71248800   -0.59749500
 C                  0.26771300    4.68195300   -1.29421300
 H                  1.19902100    4.71016300   -1.85233400
 C                 -0.48265200    3.51605500   -1.27050900
 H                 -0.13235800    2.63836000   -1.80793300
 C                  3.23977900   -0.10620200    0.13897300
 N                  3.99679600    0.91911200    0.59178600
 C                  5.16059800    0.45282000    1.18197300
 H                  5.89212600    1.12694700    1.59878300
 C                  5.13342400   -0.89137000    1.08573800
 H                  5.82845300   -1.64871500    1.41219100
 N                  3.95045600   -1.21567900    0.44449100
 C                  3.76804200    2.32441700    0.34545100
 C                  2.91793000    3.04865400    1.19193000
 C                  2.83455500    4.42270900    0.97284700
 H                  2.18389100    5.02387600    1.59769300
 C                  3.54660800    5.03508700   -0.04679700
 H                  3.46509000    6.10917500   -0.19119200
 C                  4.33897400    4.28288600   -0.89901700
 H                  4.86633000    4.77314800   -1.71154800
 C                  4.46512600    2.90621700   -0.72308100
 C                  2.11840000    2.38492500    2.30452500
 H                  1.81104400    1.39237400    1.95832300
 C                  0.83134100    3.14047400    2.63597900
 H                  0.24023100    3.34351700    1.73796300
 H                  0.21663100    2.53775700    3.30475100
 H                  1.03133200    4.09184100    3.14128900
 C                  2.97445700    2.20653500    3.56379000
 H                  3.86294800    1.59498200    3.37730800
 H                  3.30957400    3.17675000    3.94682700
 H                  2.39101000    1.71568700    4.34702100
 C                  5.27127000    2.07651000   -1.71289100
 H                  5.55040700    1.13441100   -1.23115900
 C                  6.57366700    2.75227900   -2.14582600
 H                  7.17698100    3.05786500   -1.28630700
 H                  7.17105200    2.06271100   -2.74914600
 H                  6.39299500    3.63892800   -2.76063900
 C                  4.40482400    1.73126000   -2.93038300
 H                  3.49159900    1.20264800   -2.64008000
 H                  4.10755100    2.63937300   -3.46517900
 H                  4.95770300    1.09598400   -3.63092800
 C                  3.57431000   -2.56435200    0.10150000
 C                  3.82011100   -3.01596100   -1.20178600
 C                  3.47256600   -4.33219700   -1.49818100
 H                  3.64431700   -4.71764800   -2.49940900
 C                  2.90700900   -5.15688700   -0.53764500
 H                  2.63940000   -6.17869600   -0.79079600
 C                  2.67155300   -4.67862600    0.74150400
 H                  2.21227700   -5.32956400    1.47984300
 C                  3.00056400   -3.37026700    1.09090300
 C                  4.42784900   -2.13688500   -2.28366700
 H                  4.64336800   -1.15471800   -1.85267500
 C                  5.75387100   -2.71038100   -2.79112100
 H                  6.20447900   -2.03717400   -3.52700800
 H                  6.47023400   -2.84774700   -1.97579800
 C                  3.43879700   -1.92066500   -3.43274700
 H                  3.86171000   -1.24369700   -4.18166400
 H                  3.19898300   -2.86274600   -3.93614000
 H                  2.50103600   -1.48555300   -3.07366200
 C                  1.17172900   -2.72906500    2.66960400
 H                  0.73516900   -2.06303200    1.92008300
 H                  0.67301200   -3.70077800    2.58494900
 H                  0.93991200   -2.32101500    3.65708900
 C                  3.31281100   -3.72732700    3.57454000
 H                  4.39575000   -3.81972500    3.44640300
 H                  3.12479900   -3.29297500    4.56046300
 H                  2.89205400   -4.73745700    3.57882300
 C                  2.68526500   -2.85514500    2.48463800
 H                  3.10564600   -1.85028300    2.58902900
 Au                 1.34659000   -0.05579500   -0.68955900
 H                  5.61460400   -3.68111900   -3.27693000
 H                 -0.16663600   -0.05749600   -1.42206100

37
2
 Cu                 0.00000000    0.43937200   -0.19574100
 N                  1.58477300   -0.35880800    0.46979700
 C                  1.29994300   -1.30830500    1.36185800
 C                  0.00000000   -1.70077000    1.75037900
 H                  0.00000000   -2.47740300    2.50510900
 C                 -1.29994300   -1.30830500    1.36185800
 N                 -1.58477300   -0.35880800    0.46979700
 C                  2.43691200   -2.03730400    2.04190400
 H                  2.87848000   -2.76827800    1.35972500
 H                  2.09031300   -2.56867500    2.92673300
 H                  3.22634900   -1.34494700    2.34404900
 C                 -2.43691200   -2.03730400    2.04190300
 H                 -3.22634800   -1.34494700    2.34404900
 H                 -2.09031300   -2.56867600    2.92673200
 H                 -2.87848000   -2.76827700    1.35972400
 C                  2.91085400   -0.07177900    0.11033900
 C                  3.70305900   -0.95699900   -0.61813600
 F                  3.22607400   -2.16590700   -0.93577000
 C                  4.98176500   -0.62401100   -1.03322400
 F                  5.71420200   -1.49878300   -1.72096900
 C                  5.49667700    0.62825700   -0.74016300
 F                  6.72308400    0.95777300   -1.13852600
 C                  4.72629700    1.53673000   -0.03201400
 F                  5.21464800    2.74359300    0.24925400
 C                  3.45374400    1.18270700    0.38434100
 F                  2.72724000    2.08197900    1.05334800
 C                 -2.91085400   -0.07177900    0.11033900
 C                 -3.45374400    1.18270600    0.38434100
 F                 -2.72724100    2.08197800    1.05334900
 C                 -4.72629700    1.53672900   -0.03201300
 F                 -5.21464900    2.74359200    0.24925600
 C                 -5.49667700    0.62825700   -0.74016300
 F                 -6.72308400    0.95777300   -1.13852600
 C                 -4.98176500   -0.62401100   -1.03322500
 F                 -5.71420100   -1.49878300   -1.72097000
 C                 -3.70305900   -0.95699900   -0.61813700
 F                 -3.22607400   -2.16590600   -0.93577100

52
2•tol
Cu                 0.08038500   -0.08594500   -0.24741100
 N                  1.62239000   -1.06633500    0.53218700
 C                  1.45278300   -2.16340800    1.25709300
 C                  0.19969300   -2.70473900    1.58825900
 H                  0.23511900   -3.59788500    2.19956400
 C                 -1.09213800   -2.25555300    1.27091800
 N                 -1.35102100   -1.18316600    0.53409900
 C                  2.66525600   -2.89690400    1.78455300
 H                  2.38148100   -3.67814300    2.48832700
 H                  3.35053100   -2.21093700    2.28971100
 H                  3.21223900   -3.36492000    0.96129800
 C                 -2.24287400   -3.06357800    1.82647100
 H                 -2.77823000   -3.56729300    1.01692700
 H                 -2.95830400   -2.42075300    2.34636500
 H                 -1.89378400   -3.82278900    2.52491000
 C                  2.91378200   -0.60646200    0.24125800
 C                  3.72310500   -1.20611700   -0.72288100
 F                  3.30956900   -2.32777100   -1.32439700
 C                  4.94697600   -0.67283200   -1.09313400
 F                  5.69117900   -1.27557000   -2.02002500
 C                  5.39612700    0.49740300   -0.50243600
 F                  6.56839200    1.02142100   -0.85671100
 C                  4.61412900    1.11991000    0.45705900
 F                  5.03339000    2.25089300    1.02616100
 C                  3.39975400    0.56370000    0.82415200
 F                  2.66971200    1.19282800    1.75214200
 C                 -2.67656900   -0.80302600    0.28063300
 C                 -3.20541500    0.34498800    0.86770200
 F                 -2.47886500    1.02557200    1.75964900
 C                 -4.45222500    0.83875300    0.52294000
 F                 -4.90423800    1.96639700    1.07728900
 C                 -5.22499100    0.17080900   -0.41234600
 F                 -6.42909000    0.63496600   -0.74471900
 C                 -4.73406500   -0.98345100   -1.00285900
 F                 -5.47184200   -1.63219300   -1.90428700
 C                 -3.47748600   -1.45234200   -0.65740700
 F                 -3.02151400   -2.55580000   -1.26208900
 C                 -0.69916000    4.29267200    1.09393600
 H                 -1.33180400    3.93582400    1.91194700
 H                 -1.15361200    5.20811100    0.70439700
 H                  0.27671800    4.54890800    1.51071100
 C                 -0.58773400    3.24302000    0.02245200
 C                 -1.74247400    2.84103000   -0.68177000
 H                 -2.69320100    3.31656500   -0.45094600
 C                 -1.68646800    1.84883600   -1.63083400
 H                 -2.58429500    1.54797700   -2.16391700
 C                 -0.45991500    1.21355800   -1.92442200
 H                 -0.40091000    0.51317600   -2.75307300
 C                  0.71287200    1.64735300   -1.28040700
 H                  1.68954300    1.32381200   -1.63227000
 C                  0.62233200    2.65691400   -0.29358300
 H                  1.52573700    2.97739500    0.21776400

40
2•CO2
Cu                -0.05880100   -0.25734700    0.05633200
 N                  1.47063900    0.80069400   -0.51843900
 C                  1.19308600    1.86432100   -1.26763000
 C                 -0.10784300    2.29447700   -1.59195700
 H                 -0.13227700    3.16831200   -2.23177100
 C                 -1.38331700    1.81576000   -1.23399200
 N                 -1.60835900    0.73675800   -0.48921000
 C                  2.31991500    2.68654200   -1.85300100
 H                  2.69768100    3.39501400   -1.11200700
 H                  1.97810800    3.25457400   -2.71729700
 H                  3.15498400    2.05562800   -2.16640900
 C                 -2.55709000    2.60226400   -1.77396400
 H                 -3.34373000    1.93961500   -2.14296400
 H                 -2.24928100    3.25521200   -2.58936200
 H                 -2.98945500    3.22567700   -0.98736400
 C                  2.78481600    0.47521100   -0.16875200
 C                  3.59756200    1.29146400    0.61953100
 F                  3.15161800    2.48867900    1.01642800
 C                  4.86244200    0.89931500    1.02718300
 F                  5.60840600    1.71433000    1.77105200
 C                  5.34782500   -0.34937400    0.67632900
 F                  6.56004400   -0.73510700    1.06954300
 C                  4.55655600   -1.19707700   -0.08221800
 F                  5.00635500   -2.40597800   -0.41737900
 C                  3.30199900   -0.78088700   -0.49107200
 F                  2.55387500   -1.63937800   -1.20650200
 C                 -2.91329100    0.36036800   -0.14093500
 C                 -3.41961900   -0.87213700   -0.55474100
 F                 -2.67627500   -1.65813700   -1.34302500
 C                 -4.66461700   -1.32804700   -0.15704300
 F                 -5.11261000   -2.51201200   -0.57469300
 C                 -5.44995800   -0.54751100    0.67620900
 F                 -6.65213600   -0.97457000    1.05833700
 C                 -4.97299500    0.67755100    1.11190000
 F                 -5.71727900    1.42889900    1.92259400
 C                 -3.71930900    1.11176900    0.71330300
 F                 -3.27952500    2.28733300    1.17756500
 O                  0.34720200   -2.27602400    0.77335600
 C                  0.72901100   -3.25209800    0.26301700
 O                  1.09528900   -4.23036400   -0.21475600
 
62
2•HCO2BPin
Cu                -0.24454100   -1.00565600   -0.43976500
 N                  1.16178200   -1.66738800    0.70348000
 C                  0.88167300   -2.24391800    1.87049700
 C                 -0.41219800   -2.43077500    2.37281100
 H                 -0.46457600   -2.95502100    3.31917700
 C                 -1.65143500   -1.98146900    1.87230400
 N                 -1.79461900   -1.36043200    0.71556500
 C                  2.01828600   -2.74203700    2.73370300
 H                  2.77530500   -3.25618900    2.13638200
 H                  1.65670400   -3.42961800    3.49729400
 H                  2.50497100   -1.90420600    3.24047100
 C                 -2.86388100   -2.23439500    2.73764000
 H                 -3.19399600   -1.30109700    3.20285600
 H                 -2.64196100   -2.94627200    3.53174600
 H                 -3.69721100   -2.62214100    2.14647300
 C                  2.48325800   -1.35187200    0.36127500
 C                  3.09031100   -1.92262200   -0.75741200
 F                  2.43531400   -2.85922900   -1.45538400
 C                  4.33758900   -1.52357400   -1.20723900
 F                  4.87300400   -2.08811200   -2.28833000
 C                  5.03049800   -0.53227600   -0.53114600
 F                  6.23146100   -0.14371300   -0.95327000
 C                  4.45987000    0.05105000    0.58781600
 F                  5.10747700    1.01879700    1.23873500
 C                  3.20807100   -0.35710400    1.01691400
 F                  2.68255900    0.25069300    2.09133100
 C                 -3.03827500   -0.85313400    0.31394400
 C                 -3.59364500    0.29000600    0.88255000
 F                 -2.98195300    0.87536500    1.92582900
 C                 -4.75135100    0.86908400    0.39311900
 F                 -5.23792600    1.97748700    0.95387300
 C                 -5.39566100    0.30038800   -0.69326900
 F                 -6.51128700    0.84842300   -1.17266400
 C                 -4.86972300   -0.83931200   -1.28046400
 F                 -5.48594000   -1.38859100   -2.32612200
 C                 -3.70858600   -1.40263600   -0.77754100
 F                 -3.21645000   -2.49159700   -1.37034400
 O                 -0.68939200   -0.25029200   -2.22321700
 C                  0.53943500   -0.31219500   -2.32913300
 H                  1.05691100   -1.16808800   -2.77321100
 O                  1.35908700    0.75303000   -2.20303000
 B                  1.09089700    1.75674600   -1.28053900
 O                  1.57377900    3.01454500   -1.40810600
 O                  0.37678500    1.52481700   -0.14216200
 C                  1.32327700    3.67672800   -0.13443900
 C                  0.15019400    2.82553000    0.47262900
 C                  0.18609500    2.65562300    1.97966600
 H                  0.08744900    3.62429500    2.47925600
 H                 -0.65042200    2.02610600    2.29118200
 H                  1.10878600    2.17993800    2.31074000
 C                 -1.23018800    3.28778700    0.02010200
 H                 -1.97412200    2.56150000    0.35321300
 H                 -1.48822700    4.25699100    0.45416400
 H                 -1.29450400    3.36746900   -1.06822300
 C                  2.61391400    3.58104000    0.67039600
 H                  3.42926800    4.01655100    0.08892100
 H                  2.53706200    4.12386300    1.61588100
 H                  2.87826400    2.54563100    0.89738800
 C                  0.97729900    5.12762800   -0.41335400
 H                  0.70595000    5.64554300    0.51147200
 H                  1.84374100    5.63499500   -0.84323200
 H                  0.15027500    5.21698700   -1.11835100

107
2•HCO2AuIPr
Cu                -1.84139000   -1.50799200   -0.83702600
 N                 -3.29656500   -1.53425500    0.45404700
 C                 -3.45190000   -2.51812700    1.33724500
 C                 -2.57092600   -3.59365000    1.50652600
 H                 -2.86245200   -4.30655700    2.26835400
 C                 -1.35664800   -3.88929700    0.85173900
 N                 -0.85336100   -3.15837100   -0.12201200
 C                 -4.66332200   -2.50168400    2.24544400
 H                 -4.60175200   -1.67066400    2.95453000
 H                 -4.74030500   -3.42586500    2.81658200
 H                 -5.58551800   -2.37620500    1.67156400
 C                 -0.61489400   -5.11715000    1.33254400
 H                 -0.27879300   -5.72947600    0.49185000
 H                 -1.23959800   -5.73224800    1.97969000
 H                  0.27260100   -4.81911800    1.89911600
 C                 -4.25232700   -0.51043900    0.39339100
 C                 -4.30994500    0.52666100    1.32308900
 F                 -3.46958800    0.53330300    2.37008500
 C                 -5.19965500    1.58073500    1.20068700
 C                 -6.06054800    1.63664100    0.11833100
 C                 -6.02976000    0.62230100   -0.82586400
 F                 -6.86130400    0.66388300   -1.86699900
 C                 -5.14537600   -0.43359500   -0.67760500
 F                 -5.14149200   -1.39095900   -1.60560500
 C                  0.38774500   -3.47144300   -0.68502900
 C                  0.48439800   -3.92637400   -1.99986200
 F                 -0.62861000   -4.19135500   -2.69105100
 C                  1.70470500   -4.07609200   -2.63806600
 F                  1.75193700   -4.48197800   -3.90863900
 C                  2.87894800   -3.79306600   -1.96207200
 F                  4.05822400   -3.93075500   -2.57031400
 C                  2.81835400   -3.36371100   -0.64713100
 F                  3.94838900   -3.09702000    0.01789100
 C                  1.59006800   -3.20703700   -0.03040700
 F                  1.56548100   -2.76767600    1.23641300
 O                 -1.10091300   -0.93159900   -2.57956600
 C                  0.02336200   -1.01396900   -3.09402500
 H                  0.09147500   -1.39112500   -4.12647600
 O                  1.14085900   -0.70651000   -2.57674300
 Au                 1.27319800    0.44382100   -0.83745400
 C                  1.46007700    1.72991700    0.68342700
 N                  1.15391600    3.04593400    0.60927100
 N                  1.85669000    1.53358000    1.95819700
 C                  1.34281600    3.66320300    1.83243500
 C                  0.86178200    3.76492400   -0.60870800
 C                  1.78917400    2.71330200    2.67922400
 C                  2.38845100    0.31032700    2.50931200
 H                  1.15137600    4.71544500    1.97082600
 C                  1.93358200    4.38961600   -1.26337200
 C                 -0.45473400    3.82121600   -1.07593900
 H                  2.06505600    2.75308100    3.72094200
 C                  1.58253500   -0.43366700    3.37679100
 C                  3.70926300   -0.04167300    2.19892400
 C                  1.64535300    5.11145500   -2.41823100
 C                  3.37438700    4.25238000   -0.79322500
 C                 -0.68867700    4.56698800   -2.23095500
 C                 -1.60836600    3.11764900   -0.38200600
 C                  2.15089100   -1.56050400    3.96663400
 C                  0.13451600   -0.07656200    3.66858000
 C                  4.21609600   -1.19422300    2.79384800
 C                  4.59913300    0.77923400    1.27725300
 H                  2.44898300    5.60215100   -2.95922400
 C                  0.34584700    5.20697400   -2.89334100
 H                  3.37290300    3.83794800    0.21945700
 C                  4.13517900    3.26946600   -1.68997500
 C                  4.09522700    5.60032200   -0.71694300
 H                 -1.69852500    4.64121000   -2.62234800
 H                 -1.19697000    2.43213000    0.36562700
 C                 -2.49388400    4.12959000    0.35251100
 C                 -2.42102300    2.27442200   -1.36832900
 H                  1.55631700   -2.16323500    4.64708300
 C                  3.45106300   -1.93983500    3.67702400
 H                 -0.14084500    0.79284400    3.06309200
 C                 -0.06112000    0.30341300    5.13895100
 C                 -0.79888000   -1.21723700    3.25802900
 H                  5.22949000   -1.51126000    2.56541500
 H                  4.03211800    1.64557100    0.92471400
 C                  5.01803800   -0.02031600    0.04097600
 C                  5.82127600    1.31798200    2.02726600
 H                  0.13980400    5.77783800   -3.79396100
 H                  3.64642800    2.29080400   -1.72053800
 H                  5.15803300    3.12755500   -1.32517200
 H                  4.19565100    3.64099200   -2.71784400
 H                  3.54877200    6.31500500   -0.09496900
 H                  4.22648700    6.05122200   -1.70488900
 H                  5.09241000    5.47138500   -0.28627000
 H                 -1.92056100    4.71339000    1.07951600
 H                 -3.29806000    3.62376900    0.89383000
 H                 -1.79624200    1.55033700   -1.89853000
 H                 -2.93072300    2.89421200   -2.11242500
 H                 -3.19085400    1.71264300   -0.83498100
 H                  3.86992100   -2.83120600    4.13469600
 H                  0.58279400    1.13823500    5.43419600
 H                  0.16706300   -0.53744500    5.80169600
 H                 -1.09864000    0.59713800    5.32231400
 H                 -0.60252400   -2.12875400    3.83169800
 H                 -0.68784100   -1.46085300    2.19893300
 H                 -1.84098700   -0.93579700    3.42634600
 H                  4.14829300   -0.36758500   -0.52449300
 H                  5.60585900   -0.90234700    0.31017200
 H                  5.62871800    0.59795500   -0.62428900
 H                  6.47029600    0.50802000    2.37383900
 H                  5.52878100    1.90587600    2.90235700
 H                  6.41873500    1.96017400    1.37251600
 H                 -2.95456800    4.83368600   -0.34815600
 F                 -6.91119100    2.65492700   -0.01286300
 F                 -5.20861800    2.56221800    2.10948200

15
tol
 C                  2.41579500    0.00000100    0.00935700
 H                  2.79303300   -0.00011000    1.03718200
 H                  2.82336900    0.88352200   -0.48817900
 H                  2.82336900   -0.88341500   -0.48836800
 C                  0.90884500    0.00000300   -0.01125800
 C                  0.19371500    1.19702700   -0.00833400
 H                  0.73360100    2.14140400   -0.01593800
 C                 -1.19589700    1.20018200    0.00181600
 H                 -1.73342400    2.14434500    0.00182300
 C                 -1.89653800   -0.00000200    0.00744200
 H                 -2.98261000   -0.00000400    0.01257500
 C                 -1.19589300   -1.20018400    0.00181500
 H                 -1.73341700   -2.14434900    0.00182300
 C                  0.19371800   -1.19702500   -0.00833500
 H                  0.73360800   -2.14140000   -0.01593900

3
CO2
 C                  0.00000000    0.00000000    0.00000000
 O                  0.00000000    0.00000000    1.15691000
 O                  0.00000000    0.00000000   -1.15691000

25
HCO2BPin
 O                 -3.08523900    0.69555300    0.72216800
 C                 -3.21684600   -0.17872800   -0.08209200
 H                 -4.18236100   -0.52249800   -0.47603900
 O                 -2.21437800   -0.89308400   -0.61158900
 B                 -0.89810200   -0.49371800   -0.35402300
 O                 -0.05242200   -1.24259500    0.40032800
 O                 -0.35001000    0.63183400   -0.88405900
 C                  1.26257500   -0.64488200    0.25689400
 C                  0.91858800    0.81521900   -0.20461000
 C                  1.90915900    1.42724000   -1.17805100
 C                  0.65224600    1.76650000    0.95753100
 C                  1.98280300   -0.73869300    1.58972500
 C                  1.99813700   -1.45424900   -0.80543400
 H                 -0.07670800    1.34953200    1.65675300
 H                  1.56870900    2.00451300    1.50410000
 H                  0.23299400    2.69466400    0.56371900
 H                  2.90029900    1.51196300   -0.72175400
 H                  1.99559200    0.83804700   -2.09164600
 H                  1.57827400    2.43076600   -1.45466100
 H                  2.16724500   -1.78707100    1.83519300
 H                  2.94860000   -0.22579100    1.54647500
 H                  1.39250600   -0.30287200    2.39619100
 H                  2.01947700   -2.50286200   -0.50083600
 H                  1.49390900   -1.39638400   -1.77352800
 H                  3.02838900   -1.11152200   -0.93240900

70
HCO2AuIPr
 O                 -0.00003800   -3.22011800   -2.33124400
 C                 -0.00002700   -2.45086700   -3.27893600
 H                 -0.00003100   -2.83852800   -4.31508200
 O                 -0.00001100   -1.16070700   -3.23747500
 Au                -0.00000500   -0.37650300   -1.31691000
 C                  0.00000400    0.35832400    0.54046100
 N                 -1.07039500    0.61052000    1.32478900
 N                  1.07041000    0.61051600    1.32478000
 C                 -0.67495500    1.01160400    2.58873600
 C                 -2.43750800    0.43178700    0.90700800
 C                  0.67498300    1.01160200    2.58872900
 C                  2.43752000    0.43177700    0.90698600
 H                 -1.39193300    1.25498500    3.35673700
 C                 -3.11568500    1.52842800    0.36229500
 C                 -3.01313000   -0.83636200    1.04433900
 H                  1.39196800    1.25498200    3.35672500
 C                  3.01313300   -0.83637700    1.04430100
 C                  3.11569800    1.52841800    0.36227600
 C                 -4.43050900    1.32500500   -0.04933300
 C                 -2.44749700    2.87959400    0.16196000
 C                 -4.33125600   -0.98517400    0.61683200
 C                 -2.26280900   -2.02614000    1.62265800
 C                  4.33125500   -0.98519400    0.61678100
 C                  2.26281200   -2.02615400    1.62261900
 C                  4.43051700    1.32499000   -0.04936600
 C                  2.44751600    2.87959000    0.16195900
 H                 -4.98961700    2.14702600   -0.48682500
 C                 -5.03253000    0.08170600    0.07720700
 H                 -1.49765500    2.87733100    0.70644500
 C                 -2.12509200    3.10127800   -1.31977100
 C                 -3.28637900    4.02983800    0.72369800
 H                 -4.81266800   -1.95545500    0.69877600
 H                 -1.25918000   -1.69584400    1.90858000
 C                 -2.94894100   -2.53920300    2.89283000
 C                 -2.09562000   -3.14600400    0.59043400
 H                  4.81266100   -1.95547800    0.69871300
 C                  5.03253000    0.08168600    0.07715800
 H                  1.25918600   -1.69585700    1.90854700
 C                  2.94895000   -2.53922400    2.89278600
 C                  2.09561300   -3.14601400    0.59039200
 H                  4.98962600    2.14701200   -0.48685500
 H                  1.49768600    2.87733400    0.70646600
 C                  2.12507900    3.10128100   -1.31976400
 C                  3.28641900    4.02982700    0.72368000
 H                 -6.05686000   -0.05835700   -0.25560300
 H                 -1.49615500    2.29894400   -1.71644600
 H                 -1.59799900    4.05014800   -1.46222500
 H                 -3.03985700    3.13311500   -1.92042300
 H                 -3.53222400    3.87273000    1.77789100
 H                 -4.22650100    4.15302200    0.17782000
 H                 -2.73920500    4.97348300    0.64118100
 H                 -3.05595500   -1.74925900    3.64271600
 H                 -2.36781800   -3.35199900    3.33816500
 H                 -1.54192800   -2.82430900   -0.29646700
 H                 -3.06625300   -3.53056500    0.26018700
 H                  6.05685600   -0.05838000   -0.25566400
 H                  3.05596900   -1.74928300    3.64267400
 H                  3.94852900   -2.93045600    2.67905000
 H                  2.36782800   -3.35202000    3.33812100
 H                  1.54191800   -2.82431300   -0.29650400
 H                  1.54539100   -3.98370800    1.03059700
 H                  1.49612600    2.29895400   -1.71642700
 H                  3.03983200    3.13311000   -1.92043600
 H                  1.59799200    4.05015600   -1.46220400
 H                  4.22652700    4.15301000    0.17777900
 H                  3.53229100    3.87271500    1.77786700
 H                  2.73924700    4.97347600    0.64118200
 H                  3.06624300   -3.53057800    0.26013800
 H                 -1.54539800   -3.98369800    1.03063800
 H                 -3.94852200   -2.93043400    2.67910300

102
[(BDI)Au(H)Cu(IPr)]
  H                 -0.83535600   -0.19287000   -1.12317100
 N                 -2.87209000   -3.08713900    1.04404300
 C                 -1.95901900   -3.69860000    0.37944200
 C                 -0.90411400   -4.40771100    1.11748700
 H                 -1.25220400   -5.10097000    1.87562800
 C                  0.43067000   -4.20577600    0.99352900
 N                  0.97719600   -3.19428900    0.23272900
 C                 -1.96619100   -3.85661600   -1.12610800
 H                 -2.57062700   -4.73889500   -1.36285800
 H                 -0.96082200   -4.03657700   -1.50670800
 H                 -2.40666100   -3.00171100   -1.64509400
 C                  1.37016100   -5.13571200    1.72353300
 H                  2.10543600   -5.56025100    1.03252500
 H                  0.81469200   -5.96110800    2.16813700
 H                  1.91727700   -4.62473400    2.51845100
 C                 -3.94357900   -2.47962000    0.38972000
 C                 -4.96527200   -3.19586100   -0.23261700
 F                 -4.87991500   -4.53015300   -0.31642400
 C                 -6.07577200   -2.57349400   -0.77952100
 F                 -7.02876800   -3.29579700   -1.37159900
 C                 -6.19484800   -1.19574900   -0.71659300
 F                 -7.25596700   -0.58372500   -1.24815200
 C                 -5.19706600   -0.45599200   -0.10298500
 F                 -5.30086700    0.87677900   -0.04960200
 C                 -4.10073300   -1.09334000    0.45071300
 F                 -3.16365100   -0.34233800    1.04238100
 C                  2.36185400   -3.01888900    0.15860300
 C                  3.02750200   -3.11658700   -1.06738000
 F                  2.35285600   -3.50060300   -2.15430900
 C                  4.36004200   -2.76830800   -1.21832800
 F                  4.94637900   -2.82696400   -2.41708800
 C                  5.08623900   -2.33549300   -0.12337200
 F                  6.36109800   -1.95241900   -0.26496000
 C                  4.46751600   -2.24306100    1.11028200
 F                  5.14961100   -1.76042700    2.15843600
 C                  3.13178200   -2.57799700    1.23920600
 F                  2.55612000   -2.39720200    2.43572400
 C                  0.59223900    2.81307000    0.12880600
 N                  1.86066900    3.27480700    0.06597300
 C                  1.93538300    4.58550100    0.50337900
 H                  2.86752200    5.12804700    0.52292900
 C                  0.68213300    4.94476200    0.85880300
 H                  0.28692800    5.86701700    1.25467000
 N                 -0.12409900    3.84662300    0.61801600
 C                  2.96880200    2.47775100   -0.40079900
 C                  3.14477300    2.32290000   -1.77936300
 C                  4.18328800    1.49231300   -2.20171000
 H                  4.34605900    1.33615300   -3.26431900
 C                  5.00486100    0.85568400   -1.28679300
 H                  5.79945100    0.20112900   -1.63317500
 C                  4.81630000    1.04475000    0.07677100
 H                  5.47364100    0.53882700    0.77703300
 C                  3.79339200    1.86025100    0.55248500
 C                  2.25843400    3.00726300   -2.80860800
 H                  1.52195400    3.62078400   -2.27994300
 C                  1.48490100    1.98316400   -3.64436800
 H                  2.15926000    1.36195800   -4.24184000
 H                  0.80095800    2.48767600   -4.33388200
 H                  0.89393100    1.31068800   -3.01436000
 C                  3.07361600    3.94613600   -3.70285500
 H                  3.61152400    4.69449200   -3.11379300
 H                  2.41809200    4.47340800   -4.40233500
 H                  3.81226100    3.39729600   -4.29489800
 C                  3.54893500    2.02501900    2.04605400
 H                  3.06099600    2.99267800    2.20465100
 C                  4.84070200    2.03374300    2.86552200
 H                  5.31576800    1.04880600    2.88435200
 H                  4.62140900    2.30089800    3.90303600
 H                  5.56633100    2.75405900    2.47721800
 C                  2.60020000    0.93719800    2.56274900
 H                  1.67210200    0.88599400    1.98558400
 H                  2.33552500    1.12250700    3.60898300
 H                  3.07293000   -0.04635900    2.51511200
 C                 -1.54368200    3.77359100    0.85897200
 C                 -1.98837300    3.18617400    2.04827400
 C                 -3.36666700    3.07982300    2.22918300
 H                 -3.75297000    2.61248500    3.13019800
 C                 -4.25077300    3.54005800    1.26797100
 H                 -5.31984100    3.43077300    1.42081600
 C                 -3.77783200    4.12010800    0.09939100
 H                 -4.48669800    4.46104200   -0.64877100
 C                 -2.41164800    4.24726400   -0.13424700
 C                 -1.04039200    2.64389300    3.10668200
 H                 -0.01352100    2.87528800    2.80487200
 C                 -1.27374100    3.31477800    4.46339000
 H                 -1.18301000    4.40291100    4.39595300
 H                 -0.54194600    2.95869000    5.19442400
 H                 -2.26791300    3.08822800    4.86017700
 C                 -1.15603600    1.12022700    3.21742500
 H                 -2.15504000    0.81679600    3.54393600
 H                 -0.43496500    0.73165800    3.94287100
 H                 -0.97015900    0.62264800    2.26044500
 C                 -1.89781100    4.80712000   -1.45251800
 H                 -0.85386400    5.10781900   -1.31500400
 C                 -1.92606200    3.72223800   -2.53578800
 H                 -1.33470300    2.84718400   -2.24739500
 H                 -1.52403900    4.10515400   -3.47951900
 H                 -2.94971600    3.38105600   -2.71943000
 C                 -2.66482500    6.05014900   -1.90789000
 H                 -3.69616800    5.81580300   -2.18684400
 H                 -2.18612300    6.48604000   -2.78942500
 H                 -2.69526900    6.81498900   -1.12696000
 Cu                -0.05682700    1.08185100   -0.38389400
 Au                -0.00397400   -1.47737000   -0.44093100

67
HAuIPr
 Au                 0.00000200   -0.00000800   -1.71768600
 H                  0.00000400   -0.00001300   -3.34703200
 C                  0.00000000    0.00000000    0.37184800
 N                 -1.06700000    0.00000100    1.20445100
 C                 -0.67460100    0.00000300    2.53220100
 H                 -1.39194000    0.00000400    3.33772500
 C                  0.67459800    0.00000400    2.53220200
 H                  1.39193600    0.00000600    3.33772700
 N                  1.06699900    0.00000200    1.20445200
 C                 -2.43842600    0.00000100    0.76709700
 C                 -3.07245700    1.23025800    0.56040800
 C                 -4.39862900    1.20277100    0.13440600
 H                 -4.92275200    2.13670000   -0.04757600
 C                 -5.05586700    0.00000300   -0.07524400
 H                 -6.08813300    0.00000400   -0.41312700
 C                 -4.39863100   -1.20276500    0.13440600
 H                 -4.92275600   -2.13669400   -0.04757600
 C                 -3.07245900   -1.23025500    0.56040700
 C                 -2.35296000    2.55792000    0.73706500
 H                 -1.37917800    2.36198900    1.19689400
 C                 -2.09151200    3.21211600   -0.62357600
 H                 -1.52306400    2.54876100   -1.28237900
 H                 -1.52408800    4.14043200   -0.50091500
 C                 -3.11293900    3.50219500    1.67182800
 H                 -3.30293500    3.03986900    2.64496200
 H                 -4.07828900    3.80045900    1.25169600
 H                 -2.53602200    4.41656800    1.83910600
 C                 -2.35296500   -2.55791900    0.73706300
 H                 -1.37918000   -2.36199100    1.19688700
 C                 -3.11294300   -3.50218900    1.67183100
 H                 -4.07829700   -3.80044800    1.25170600
 H                 -3.30293000   -3.03986100    2.64496700
 H                 -2.53603000   -4.41656400    1.83910700
 C                 -2.09152700   -3.21211800   -0.62357800
 H                 -1.52307900   -2.54876600   -1.28238500
 H                 -3.03066400   -3.45962600   -1.12935000
 H                 -1.52410500   -4.14043600   -0.50091800
 C                  2.43842500    0.00000400    0.76710000
 C                  3.07246000   -1.23025100    0.56041500
 C                  4.39863300   -1.20276100    0.13441400
 H                  4.92275900   -2.13668900   -0.04756500
 C                  5.05586600    0.00000900   -0.07524100
 H                  6.08813100    0.00001000   -0.41312400
 C                  4.39862500    1.20277500    0.13440400
 H                  4.92274600    2.13670500   -0.04758200
 C                  3.07245300    1.23026100    0.56040500
 C                  2.35296900   -2.55791700    0.73707400
 H                  1.37918600   -2.36198900    1.19690300
 C                  3.11295200   -3.50218700    1.67183800
 H                  3.30294400   -3.03985900    2.64497200
 H                  4.07830400   -3.80044600    1.25170700
 H                  2.53603900   -4.41656200    1.83911700
 C                  2.09152400   -3.21211400   -0.62356600
 H                  3.03065900   -3.45962000   -1.12934400
 H                  1.52307200   -2.54876200   -1.28237000
 H                  1.52410400   -4.14043300   -0.50090500
 C                  2.35295300    2.55792300    0.73705700
 H                  1.37916900    2.36199100    1.19688200
 C                  2.09151000    3.21211500   -0.62358700
 H                  1.52306500    2.54875700   -1.28239100
 H                  3.03064500    3.45962500   -1.12936100
 H                  1.52408300    4.14043100   -0.50093000
 C                  3.11292600    3.50220000    1.67182100
 H                  4.07827900    3.80046300    1.25169300
 H                  3.30291700    3.03987700    2.64495800
 H                  2.53600800    4.41657300    1.83909400
 H                 -3.03064600    3.45962500   -1.12935300