94
(1)
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P       -2.115083000      0.234339000      0.050819000
C       -2.259369000      2.089305000      0.229798000
C       -3.450647000      2.666526000      0.724232000
C       -3.551064000      4.056845000      0.871073000
C       -2.469918000      4.884110000      0.518158000
C       -1.285818000      4.315326000      0.026913000
C       -1.177966000      2.920782000     -0.112932000
C       -3.616962000     -0.139344000     -0.995942000
C       -4.279520000     -1.383193000     -0.895364000
C       -5.363317000     -1.685436000     -1.734509000
C       -5.793752000     -0.756141000     -2.695964000
C       -5.143360000      0.483495000     -2.803981000
C       -4.065589000      0.793061000     -1.958568000
C       -2.532588000     -0.394985000      1.734413000
C       -3.784240000     -0.651974000      2.304550000
C       -3.852365000     -1.236463000      3.584388000
C       -2.668327000     -1.558893000      4.267822000
C       -1.413579000     -1.262472000      3.710293000
C       -1.319925000     -0.654300000      2.430393000
C       -0.069859000     -0.337376000      1.692839000
C        1.104344000      0.082342000      2.481016000
C        1.087278000      0.453841000      3.857156000
C        2.276960000      0.753574000      4.533682000
C        3.514212000      0.705401000      3.867095000
C        3.548156000      0.433344000      2.486949000
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P        2.131547000      0.084029000     -0.022986000
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C        2.294150000      2.924346000      0.423663000
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C        4.922708000     -0.029575000     -0.741665000
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H       -4.300799000      2.032909000      0.996046000
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H       -5.874953000     -2.648041000     -1.632730000
H       -6.637298000     -0.993881000     -3.351450000
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H        4.441725000      0.919536000      4.406966000
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H       -2.163984000     -3.114627000      1.386610000
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H       -2.394104000     -3.617298000     -0.321336000
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H        0.976360000     -4.583478000      1.515022000
H        0.490455000      1.833696000     -2.897242000
H       -0.310772000      1.088635000     -4.325740000
H       -1.276931000      1.575695000     -2.892932000
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H       -1.289953000     -1.351038000     -4.456252000
H       -2.412539000     -1.082986000     -3.081721000
H        1.506604000     -2.237007000     -3.288543000
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H        1.260048000     -0.944947000     -4.505210000
95
[Co(A-H2)(PMe3)2]+ (V)
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P       -2.222372000      0.159403000      0.144864000
C       -2.581721000      1.878534000      0.795103000
C       -3.875989000      2.153227000      1.288669000
C       -4.180937000      3.418038000      1.814045000
C       -3.201915000      4.424049000      1.842979000
C       -1.913195000      4.154439000      1.356745000
C       -1.599109000      2.886340000      0.842081000
C       -3.727736000     -0.113465000     -0.944096000
C       -4.303993000     -1.388235000     -1.141501000
C       -5.376198000     -1.563418000     -2.031394000
C       -5.888042000     -0.470580000     -2.748377000
C       -5.326708000      0.802873000     -2.562030000
C       -4.258112000      0.980751000     -1.669232000
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C       -1.227399000     -1.509390000      2.100972000
C        0.024547000     -0.779588000      1.712913000
O       -0.125164000      0.527621000      1.397855000
C        1.365240000     -1.070619000      2.344073000
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C        2.804915000     -1.695750000      4.227290000
C        3.950423000     -1.388327000      3.480522000
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P        2.228485000      0.128119000     -0.008103000
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C        2.250022000      2.443968000      1.662406000
C        2.400364000      3.814562000      1.929945000
C        2.793284000      4.699450000      0.913656000
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C        3.755723000     -0.312126000     -0.992929000
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C        4.966000000      0.402193000     -0.832060000
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103
[Ni(A-H2)(PPh3)]
Ni      -0.003508000     -0.022867000     -0.467220000
P        2.086709000     -0.781653000      0.025724000
P       -1.749458000     -1.263458000      0.041241000
P       -0.269269000      2.132420000      0.096326000
O        0.451051000      0.116301000     -2.447487000
C        2.225298000     -2.117788000     -1.268909000
C        3.317285000     -2.995114000     -1.399014000
H        4.186939000     -2.877113000     -0.743654000
C        3.294064000     -4.025845000     -2.352778000
H        4.140007000     -4.716423000     -2.435436000
C        2.174243000     -4.170783000     -3.186135000
H        2.137637000     -4.981607000     -3.921825000
C        1.105325000     -3.265607000     -3.097530000
H        0.248265000     -3.373689000     -3.768845000
C        1.126999000     -2.207578000     -2.162450000
C        0.063516000     -1.118311000     -2.179686000
C       -1.336261000     -1.501543000     -2.642518000
C       -1.657557000     -1.635844000     -4.008346000
H       -0.881052000     -1.479379000     -4.765061000
C       -2.973375000     -1.938067000     -4.399037000
H       -3.216208000     -2.033421000     -5.462960000
C       -3.980010000     -2.099686000     -3.432079000
H       -5.006384000     -2.326326000     -3.740036000
C       -3.675303000     -1.947887000     -2.069068000
H       -4.464800000     -2.030734000     -1.314723000
C       -2.356108000     -1.651227000     -1.676430000
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C        3.670579000      0.859253000     -1.603524000
H        2.787338000      0.815217000     -2.251480000
C        4.808722000      1.577959000     -1.993505000
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C        4.778187000      0.242646000      0.476804000
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C       -5.609062000      0.384584000      2.164443000
H       -6.499637000      0.790759000      2.655809000
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H       -3.614038000      0.918119000     -0.565956000
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H       -0.289933000     -2.140992000      2.422492000
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C       -1.216575000     -5.426372000      2.149534000
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70
[NiCl(A-H2)(PPh3)]
Ni      -0.090049000     -0.707317000     -1.196574000
Cl      -0.315418000     -0.164330000     -3.347712000
P       -1.916085000      0.089779000     -0.157658000
P        1.823095000      0.072052000     -0.242890000
O       -0.632111000     -2.608168000     -0.899164000
C       -1.904205000     -0.951775000      1.374752000
C       -2.816870000     -0.842820000      2.439041000
H       -3.648553000     -0.133249000      2.374303000
C       -2.661324000     -1.637171000      3.587135000
H       -3.368194000     -1.542930000      4.417870000
C       -1.590267000     -2.540820000      3.666391000
H       -1.455568000     -3.153629000      4.564041000
C       -0.697470000     -2.678735000      2.591666000
H        0.122677000     -3.400803000      2.653812000
C       -0.856903000     -1.909187000      1.420511000
C       -0.012256000     -2.179474000      0.181504000
C        1.440570000     -2.591005000      0.379091000
C        1.799862000     -3.931232000      0.625986000
H        1.019961000     -4.698260000      0.679388000
C        3.151428000     -4.284222000      0.769006000
H        3.423192000     -5.329592000      0.949885000
C        4.155301000     -3.307073000      0.658793000
H        5.208859000     -3.588200000      0.758250000
C        3.810034000     -1.972784000      0.391073000
H        4.591301000     -1.216929000      0.259176000
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C       -1.988486000      4.175309000     -0.490710000
H       -1.953415000      4.881668000     -1.326679000
C       -2.064724000      4.646811000      0.831914000
H       -2.095397000      5.723506000      1.029811000
C       -2.093138000      3.734062000      1.897674000
H       -2.141619000      4.095261000      2.930380000
C       -2.058114000      2.351459000      1.649364000
H       -2.064254000      1.649388000      2.487797000
C        3.196573000      0.813828000     -1.253242000
C        4.324295000      1.422293000     -0.658509000
H        4.390200000      1.511390000      0.430915000
C        5.355680000      1.928328000     -1.464506000
H        6.228186000      2.398400000     -0.998022000
C        5.266255000      1.836299000     -2.863964000
H        6.071007000      2.235392000     -3.490702000
C        4.140248000      1.243225000     -3.456760000
H        4.059443000      1.182993000     -4.547116000
C        3.102762000      0.733477000     -2.658910000
H        2.207340000      0.297417000     -3.119312000
C        1.874299000      1.076523000      1.321884000
C        2.139512000      0.499657000      2.580730000
H        2.351514000     -0.571324000      2.655900000
C        2.143850000      1.297264000      3.737172000
H        2.355527000      0.838974000      4.709178000
C        1.887457000      2.674183000      3.647321000
H        1.897201000      3.294993000      4.549425000
C        1.616454000      3.253371000      2.395648000
H        1.408327000      4.325250000      2.317586000
C        1.602782000      2.460520000      1.239435000
H        1.381634000      2.918038000      0.269221000
97
III-DFT (A)
Co       0.026605000     -1.058224000     -0.110582000
P        1.936911000      0.138399000     -0.031845000
C        1.643246000      1.674247000      1.031276000
C        0.729244000      1.659053000      2.117623000
C        0.516545000      2.839089000      2.861416000
C        1.193755000      4.026376000      2.562881000
C        2.119737000      4.040856000      1.510935000
C        2.338111000      2.876711000      0.762045000
C        0.016153000      0.415585000      2.661283000
O        0.335652000     -0.817128000      1.933947000
C       -1.494680000      0.534694000      2.782688000
C       -2.379540000      0.587400000      1.669955000
P       -1.759707000      0.376474000     -0.098815000
C       -3.360969000     -0.112996000     -0.963943000
C       -3.964185000     -1.339617000     -0.603692000
C       -5.129035000     -1.788449000     -1.241709000
C       -5.704964000     -1.026180000     -2.273336000
C       -5.118099000      0.193943000     -2.638542000
C       -3.961096000      0.654487000     -1.983468000
C       -1.615889000      2.168832000     -0.648193000
C       -1.143641000      2.431815000     -1.953411000
C       -1.051569000      3.746278000     -2.438228000
C       -1.406722000      4.825420000     -1.611770000
C       -1.865645000      4.576901000     -0.309411000
C       -1.979572000      3.259973000      0.167132000
C       -3.759501000      0.752879000      1.923774000
C       -4.263511000      0.861657000      3.229037000
C       -3.389944000      0.786965000      4.322044000
C       -2.017643000      0.620149000      4.089791000
C        2.987889000      0.794668000     -1.428543000
C        2.512153000      1.864264000     -2.222571000
C        3.256152000      2.318406000     -3.321373000
C        4.472982000      1.700686000     -3.657505000
C        4.947656000      0.633235000     -2.879724000
C        4.215041000      0.185540000     -1.767090000
C        3.238408000     -0.731105000      1.037838000
C        4.019049000     -0.052699000      2.002860000
C        4.988449000     -0.745579000      2.746227000
C        5.203071000     -2.116821000      2.528597000
C        4.439589000     -2.800051000      1.567777000
C        3.457756000     -2.112895000      0.834781000
P        0.125533000     -1.696357000     -2.214146000
C       -1.488321000     -2.111410000     -3.065475000
C        1.157177000     -3.230223000     -2.546765000
C        0.866420000     -0.628558000     -3.561007000
P       -0.622999000     -3.153028000      0.580768000
C        0.724050000     -4.349395000      1.130229000
C       -1.622760000     -3.118745000      2.170145000
C       -1.684106000     -4.361249000     -0.393906000
H       -0.193021000      2.817308000      3.696067000
H        1.008532000      4.926481000      3.157043000
H        2.677936000      4.951501000      1.272271000
H        3.069882000      2.902739000     -0.048540000
H        0.404668000      0.248737000      3.684307000
H       -3.527320000     -1.937598000      0.202218000
H       -5.589343000     -2.733209000     -0.933235000
H       -6.609218000     -1.377910000     -2.779721000
H       -5.566376000      0.804068000     -3.429590000
H       -3.534913000      1.620363000     -2.268202000
H       -0.868436000      1.596584000     -2.605838000
H       -0.704137000      3.926401000     -3.461129000
H       -1.330125000      5.852048000     -1.983459000
H       -2.149014000      5.411244000      0.340550000
H       -2.357972000      3.085703000      1.178069000
H       -4.454557000      0.802743000      1.081274000
H       -5.337714000      1.002531000      3.385442000
H       -3.768988000      0.853939000      5.346340000
H       -1.330683000      0.555777000      4.942096000
H        1.560364000      2.347815000     -1.977621000
H        2.882344000      3.156466000     -3.918668000
H        5.049732000      2.053474000     -4.518204000
H        5.898666000      0.151375000     -3.128500000
H        4.608493000     -0.635106000     -1.159917000
H        3.872749000      1.019092000      2.168648000
H        5.582232000     -0.209307000      3.493554000
H        5.962414000     -2.651695000      3.107748000
H        4.604874000     -3.868008000      1.391595000
H        2.842625000     -2.641597000      0.098314000
H       -2.036713000     -1.175822000     -3.253612000
H       -1.282980000     -2.612982000     -4.025791000
H       -2.123218000     -2.751475000     -2.441590000
H        2.200526000     -3.013600000     -2.267986000
H        1.119801000     -3.490806000     -3.618121000
H        0.806909000     -4.089660000     -1.957848000
H        1.952792000     -0.540440000     -3.428042000
H        0.431603000      0.380101000     -3.555928000
H        0.655949000     -1.106591000     -4.532041000
H        1.325696000     -4.665231000      0.263599000
H        1.391669000     -3.851705000      1.850331000
H        0.282817000     -5.242382000      1.604867000
H       -2.536668000     -2.521119000      2.035648000
H       -1.025692000     -2.650665000      2.964403000
H       -1.893358000     -4.145251000      2.467550000
H       -2.654726000     -3.901276000     -0.633085000
H       -1.857133000     -5.264647000      0.213939000
H       -1.197099000     -4.661057000     -1.333658000
H        1.289107000     -1.025374000      2.085126000
97
III-DFT (B)
Co       0.053158000     -1.108567000     -0.111971000
P        1.950434000      0.101748000      0.053127000
C        1.694101000      1.635472000      1.075219000
C        0.792146000      1.588601000      2.161094000
C        0.603559000      2.743324000      2.947062000
C        1.306764000      3.924434000      2.681078000
C        2.218897000      3.965083000      1.614682000
C        2.408419000      2.828399000      0.817564000
C        0.100796000      0.276094000      2.570596000
O        0.478917000     -0.832894000      1.793206000
C       -1.408835000      0.473811000      2.760829000
C       -2.316650000      0.599354000      1.678040000
P       -1.710286000      0.419698000     -0.077951000
C       -3.299821000     -0.026384000     -0.981049000
C       -3.955276000     -1.229536000     -0.635432000
C       -5.134093000     -1.623398000     -1.284236000
C       -5.675753000     -0.825283000     -2.306257000
C       -5.039396000      0.374959000     -2.653702000
C       -3.865234000      0.778194000     -1.991891000
C       -1.471161000      2.194234000     -0.622810000
C       -1.064761000      2.455966000     -1.949657000
C       -0.942713000      3.774541000     -2.417080000
C       -1.202733000      4.851636000     -1.553988000
C       -1.593825000      4.600795000     -0.229981000
C       -1.736764000      3.282315000      0.232624000
C       -3.684737000      0.828955000      1.942359000
C       -4.162394000      0.925993000      3.258344000
C       -3.271995000      0.779023000      4.331584000
C       -1.911120000      0.554154000      4.075928000
C        2.879092000      0.728123000     -1.453429000
C        2.385935000      1.830919000     -2.188612000
C        3.036572000      2.261217000     -3.354554000
C        4.178093000      1.586245000     -3.819472000
C        4.672047000      0.486071000     -3.101615000
C        4.032845000      0.062673000     -1.923542000
C        3.306416000     -0.812366000      0.965069000
C        4.098205000     -0.130655000      1.912449000
C        5.152663000     -0.790355000      2.564312000
C        5.438872000     -2.132862000      2.273090000
C        4.663216000     -2.816131000      1.323124000
C        3.603941000     -2.159976000      0.675826000
P       -0.008062000     -1.755865000     -2.269213000
C       -1.644874000     -2.199580000     -3.051166000
C        0.990005000     -3.310739000     -2.558948000
C        0.709283000     -0.707421000     -3.637884000
P       -0.899356000     -3.016370000      0.800500000
C        0.479161000     -4.023736000      1.547310000
C       -1.988299000     -2.817297000      2.304850000
C       -1.840188000     -4.348336000     -0.130190000
H       -0.098636000      2.706047000      3.787294000
H        1.153209000      4.806230000      3.311425000
H        2.788697000      4.875678000      1.405145000
H        3.128075000      2.866316000     -0.003930000
H        0.501107000      0.052796000      3.585752000
H       -3.553552000     -1.854475000      0.166301000
H       -5.632997000     -2.552268000     -0.988535000
H       -6.592975000     -1.132521000     -2.818114000
H       -5.461093000      1.014622000     -3.435710000
H       -3.401821000      1.729973000     -2.263572000
H       -0.863978000      1.623489000     -2.631262000
H       -0.645457000      3.958294000     -3.454780000
H       -1.103960000      5.880473000     -1.913973000
H       -1.799099000      5.434419000      0.449039000
H       -2.056696000      3.103217000      1.262295000
H       -4.386605000      0.933313000      1.109989000
H       -5.225969000      1.110531000      3.438854000
H       -3.633158000      0.836292000      5.363357000
H       -1.215136000      0.433451000      4.914797000
H        1.494061000      2.363958000     -1.845443000
H        2.650094000      3.127513000     -3.901656000
H        4.683212000      1.921110000     -4.730964000
H        5.567845000     -0.039578000     -3.447921000
H        4.446922000     -0.780455000     -1.363084000
H        3.891763000      0.916791000      2.149101000
H        5.751346000     -0.248141000      3.303238000
H        6.261560000     -2.644427000      2.782370000
H        4.879990000     -3.862591000      1.084805000
H        3.000052000     -2.707230000     -0.056151000
H       -2.248762000     -1.290070000     -3.185454000
H       -1.461103000     -2.664841000     -4.033710000
H       -2.208911000     -2.895036000     -2.416403000
H        2.050119000     -3.087955000     -2.359973000
H        0.883099000     -3.650300000     -3.602191000
H        0.668548000     -4.114938000     -1.880990000
H        1.785389000     -0.557202000     -3.476457000
H        0.222228000      0.276778000     -3.676387000
H        0.549366000     -1.226160000     -4.597674000
H        1.085838000     -4.475702000      0.747414000
H        1.109236000     -3.340172000      2.135334000
H        0.075074000     -4.820378000      2.193349000
H       -2.914821000     -2.270757000      2.077764000
H       -1.426983000     -2.248529000      3.057708000
H       -2.236837000     -3.816016000      2.699976000
H       -2.807557000     -3.961145000     -0.484786000
H       -2.023906000     -5.203323000      0.541321000
H       -1.264163000     -4.703958000     -0.997845000
H        1.137360000     -2.086016000     -0.124265000
96
III-DFT (C)
Co       0.020555000     -1.081458000     -0.136957000
P        1.972740000      0.120667000      0.071282000
C        1.744554000      1.506943000      1.287628000
C        0.809979000      1.377407000      2.340770000
C        0.650832000      2.449999000      3.243334000
C        1.405477000      3.623035000      3.125172000
C        2.345088000      3.743186000      2.089263000
C        2.508466000      2.692803000      1.177492000
C        0.034914000      0.072179000      2.604723000
O        0.351214000     -0.989519000      1.745081000
C       -1.472509000      0.339849000      2.757640000
C       -2.343064000      0.577587000      1.661543000
P       -1.737365000      0.463582000     -0.106665000
C       -3.339046000      0.075620000     -1.011808000
C       -3.945312000     -1.177599000     -0.768992000
C       -5.138318000     -1.540729000     -1.408935000
C       -5.744384000     -0.658821000     -2.320088000
C       -5.156404000      0.590391000     -2.565936000
C       -3.967168000      0.961140000     -1.912434000
C       -1.451015000      2.247362000     -0.582329000
C       -1.148682000      2.558353000     -1.927851000
C       -0.954625000      3.889334000     -2.330609000
C       -1.031606000      4.926983000     -1.386448000
C       -1.313643000      4.625608000     -0.045116000
C       -1.531126000      3.297015000      0.355417000
C       -3.703476000      0.865746000      1.910835000
C       -4.211478000      0.912107000      3.217781000
C       -3.360336000      0.650958000      4.300442000
C       -2.007470000      0.366907000      4.062331000
C        2.914450000      0.924978000     -1.331079000
C        2.377818000      2.069637000     -1.963912000
C        3.030721000      2.647303000     -3.062381000
C        4.219201000      2.083249000     -3.557237000
C        4.757341000      0.944835000     -2.937526000
C        4.113993000      0.370000000     -1.827623000
C        3.275347000     -0.966189000      0.846059000
C        4.121544000     -0.476073000      1.861657000
C        5.123179000     -1.297558000      2.403343000
C        5.295443000     -2.610095000      1.935099000
C        4.458188000     -3.103833000      0.921762000
C        3.450809000     -2.286668000      0.384097000
P        0.088581000     -1.636302000     -2.318148000
C       -1.529248000     -2.020897000     -3.168942000
C        1.085256000     -3.180493000     -2.692108000
C        0.843048000     -0.496759000     -3.590074000
P       -0.951810000     -3.122307000      0.571581000
C        0.479836000     -4.133937000      1.214072000
C       -2.023694000     -3.044929000      2.096379000
C       -1.871524000     -4.409710000     -0.438132000
H       -0.075248000      2.354101000      4.058039000
H        1.268396000      4.435809000      3.845664000
H        2.953899000      4.647336000      1.991546000
H        3.242405000      2.792575000      0.373815000
H        0.380847000     -0.257139000      3.610657000
H       -3.487890000     -1.867485000     -0.054659000
H       -5.598219000     -2.511070000     -1.193989000
H       -6.673215000     -0.940911000     -2.825458000
H       -5.628409000      1.292834000     -3.260482000
H       -3.542217000      1.950420000     -2.100592000
H       -1.091363000      1.758147000     -2.673513000
H       -0.744155000      4.113846000     -3.381434000
H       -0.876029000      5.964893000     -1.696982000
H       -1.376391000      5.428342000      0.696332000
H       -1.765247000      3.079018000      1.400725000
H       -4.377550000      1.054132000      1.070168000
H       -5.268549000      1.142706000      3.382824000
H       -3.745211000      0.663077000      5.325146000
H       -1.342898000      0.155403000      4.908708000
H        1.451121000      2.518576000     -1.593096000
H        2.608902000      3.541553000     -3.532807000
H        4.726158000      2.533387000     -4.416576000
H        5.689198000      0.505455000     -3.307969000
H        4.556331000     -0.505705000     -1.343810000
H        3.998489000      0.545943000      2.232130000
H        5.772173000     -0.906943000      3.193691000
H        6.078588000     -3.246510000      2.358824000
H        4.586444000     -4.126386000      0.551804000
H        2.791852000     -2.680664000     -0.396348000
H       -2.128930000     -1.101390000     -3.243281000
H       -1.331022000     -2.410847000     -4.181015000
H       -2.108006000     -2.758555000     -2.598027000
H        2.147410000     -2.987316000     -2.474475000
H        0.986973000     -3.445911000     -3.757827000
H        0.747384000     -4.029442000     -2.079324000
H        1.921658000     -0.388130000     -3.409344000
H        0.385034000      0.500733000     -3.535154000
H        0.678736000     -0.919587000     -4.594936000
H        1.101548000     -4.487097000      0.377051000
H        1.086251000     -3.488807000      1.866367000
H        0.109930000     -5.004792000      1.780269000
H       -2.980380000     -2.543264000      1.888358000
H       -1.485631000     -2.467189000      2.859209000
H       -2.218055000     -4.066426000      2.462394000
H       -2.842355000     -4.012815000     -0.773122000
H       -2.049006000     -5.306852000      0.177785000
H       -1.288766000     -4.703472000     -1.324528000
96
III-DFT (D)
Co      -0.171200000     -1.141915000     -0.070664000
P        2.054131000      0.093150000      0.056196000
C        1.859126000      1.449399000      1.324259000
C        0.916172000      1.346380000      2.376839000
C        0.833145000      2.398715000      3.314864000
C        1.648390000      3.532947000      3.225752000
C        2.582205000      3.633763000      2.183515000
C        2.681523000      2.598965000      1.245538000
C        0.014527000      0.112987000      2.632083000
O        0.243828000     -0.959282000      1.756239000
C       -1.470918000      0.511090000      2.755018000
C       -2.335028000      0.799233000      1.661763000
P       -1.795212000      0.574905000     -0.122463000
C       -3.418079000      0.299763000     -1.011354000
C       -3.889120000     -1.023540000     -1.144543000
C       -5.123390000     -1.288911000     -1.758225000
C       -5.900560000     -0.231310000     -2.257508000
C       -5.438508000      1.089270000     -2.137212000
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C       -3.665579000      1.193949000      1.923584000
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