94
Compound_3
Zn      -1.118185000     -0.015002000     -0.270058000
Zn       1.118181000     -0.015022000      0.270066000
C       -2.748711000     -0.087853000     -1.802525000
C       -2.948576000     -1.177097000     -0.905596000
C       -3.211712000     -0.619557000      0.387472000
C       -3.168568000      0.816292000      0.271164000
C       -2.885071000      1.139737000     -1.095740000
C        2.748687000     -0.087900000      1.802532000
C        2.885114000      1.139681000      1.095747000
C        3.168584000      0.816226000     -0.271158000
C        3.211676000     -0.619625000     -0.387468000
C        2.948564000     -1.177151000      0.905614000
C       -2.947266000     -2.628699000     -1.320173000
C       -3.525586000     -1.390367000      1.651265000
C       -3.432065000      1.828685000      1.364822000
C       -2.775804000      2.493628000     -1.759236000
C       -1.641764000     -3.037311000     -2.000627000
C        2.775904000      2.493590000      1.759212000
C        3.432063000      1.828622000     -1.364817000
C        3.525511000     -1.390432000     -1.651273000
C        2.947267000     -2.628748000      1.320214000
C        4.112531000      3.238614000      1.768656000
C       -4.154432000     -2.935363000     -2.207974000
C       -2.367470000     -2.265037000      2.134748000
C       -4.834141000     -2.174973000      1.536408000
C       -2.430095000      1.773454000      2.519966000
C       -4.882176000      1.787393000      1.852907000
C       -4.112338000      3.238821000     -1.768426000
C       -1.639894000      3.365436000     -1.220507000
C        1.640231000      3.365532000      1.220211000
C        4.882188000      1.787411000     -1.852866000
C        2.430118000      1.773333000     -2.519981000
C        4.833870000     -2.175347000     -1.536296000
C        2.367253000     -2.264797000     -2.134972000
C        1.641738000     -3.037383000      2.000600000
C        4.154388000     -2.935362000      2.208094000
H       -2.543535000     -0.168410000     -2.870437000
H       -0.778859000     -2.862946000     -1.338777000
H       -3.043901000     -3.238593000     -0.409811000
H       -3.688167000     -0.640604000      2.437881000
H       -3.297718000      2.815092000      0.898115000
H       -2.528102000      2.277583000     -2.812989000
H       -1.653771000     -4.103455000     -2.277377000
H       -1.472592000     -2.456837000     -2.921802000
H       -4.195849000     -4.005121000     -2.468334000
H       -4.105462000     -2.361171000     -3.146773000
H       -5.095422000     -2.666416000     -1.705135000
H       -2.615338000     -2.753932000      3.090581000
H       -1.458970000     -1.661080000      2.284225000
H       -2.116369000     -3.057695000      1.413410000
H       -4.764454000     -2.988823000      0.799575000
H       -5.658874000     -1.516494000      1.224553000
H       -5.104692000     -2.627064000      2.503959000
H       -2.495036000      0.832920000      3.087439000
H       -2.604207000      2.598751000      3.228770000
H       -1.398167000      1.855576000      2.144721000
H       -5.580606000      1.884231000      1.008149000
H       -5.081209000      2.610613000      2.557560000
H       -5.119190000      0.845491000      2.369947000
H       -4.426848000      3.526873000     -0.753596000
H       -4.907926000      2.611219000     -2.196666000
H       -4.043228000      4.160828000     -2.367376000
H       -1.801976000      3.660439000     -0.172508000
H       -1.541834000      4.290225000     -1.811109000
H       -0.679271000      2.829531000     -1.263647000
H        2.543503000     -0.168446000      2.870443000
H        4.907955000      2.610912000      2.197056000
H        2.527974000      2.277596000      2.812922000
H        3.297645000      2.815025000     -0.898115000
H        3.688340000     -0.640658000     -2.437827000
H        3.043981000     -3.238658000      0.409872000
H        4.043423000      4.160631000      2.367589000
H        4.427280000      3.526624000      0.753890000
H        1.542188000      4.290370000      1.810737000
H        1.802575000      3.660443000      0.172223000
H        0.679520000      2.829770000      1.263186000
H        5.081193000      2.610647000     -2.557509000
H        5.580592000      1.884284000     -1.008090000
H        5.119267000      0.845527000     -2.369907000
H        2.495118000      0.832795000     -3.087443000
H        1.398178000      1.855407000     -2.144758000
H        2.604206000      2.598631000     -3.228790000
H        4.763897000     -2.989207000     -0.799499000
H        5.104427000     -2.627464000     -2.503833000
H        5.658721000     -1.517075000     -1.224315000
H        1.458915000     -1.660613000     -2.284522000
H        2.615131000     -2.753670000     -3.090813000
H        2.115867000     -3.057457000     -1.413740000
H        1.472495000     -2.456896000      2.921754000
H        0.778867000     -2.863056000      1.338696000
H        1.653760000     -4.103522000      2.277372000
H        4.105343000     -2.361159000      3.146882000
H        4.195823000     -4.005115000      2.468471000
H        5.095401000     -2.666392000      1.705309000

52
Compound_A
Zn      -1.159064000      0.002818000      0.000778000
Zn       1.159052000      0.003458000      0.000274000
C        3.066916000     -0.390472000      1.152873000
C        3.066108000     -0.363338000     -1.161688000
C       -3.067014000     -0.284279000      1.183332000
C       -3.065866000     -0.468334000     -1.124133000
C       -3.069758000      1.036847000      0.634463000
C        3.069069000      0.975210000      0.726770000
C       -3.068983000      0.923136000     -0.791606000
C        3.068651000      0.991928000     -0.703821000
C       -3.064666000     -1.214477000      0.096414000
C        3.064929000     -1.217707000     -0.014232000
C        3.142639000     -0.808637000     -2.586493000
H        4.189568000     -0.919509000     -2.918816000
H        2.663398000     -0.089017000     -3.266522000
H        2.651777000     -1.781253000     -2.738447000
C       -3.141146000     -1.041085000     -2.502753000
H       -2.652567000     -2.024670000     -2.564673000
H       -2.658772000     -0.387320000     -3.244276000
H       -4.187746000     -1.179120000     -2.825753000
C        3.148414000      2.209800000     -1.566803000
H        2.664747000      3.077911000     -1.095240000
H        2.663848000      2.053073000     -2.541829000
H        4.196117000      2.493400000     -1.768472000
C       -3.138487000     -2.702614000      0.215463000
H       -4.184760000     -3.053475000      0.246934000
H       -2.649643000     -3.064527000      1.132027000
H       -2.655550000     -3.205717000     -0.635191000
C        3.149469000      2.172666000      1.617799000
H        4.197280000      2.455563000      1.819837000
H        2.671421000      1.990756000      2.591620000
H        2.659562000      3.049962000      1.170182000
C       -3.149681000      2.057151000     -1.762080000
H       -4.197587000      2.320930000     -1.988085000
H       -2.665597000      1.812136000     -2.718937000
H       -2.666068000      2.964918000     -1.372084000
C       -3.150764000      2.310399000      1.412825000
H       -4.198761000      2.605659000      1.595281000
H       -2.668570000      3.145103000      0.882943000
H       -2.665450000      2.221061000      2.395895000
C        3.143981000     -0.868664000      2.566951000
H        4.191024000     -0.983488000      2.897509000
H        2.656603000     -1.846426000      2.695257000
H        2.661345000     -0.167091000      3.263195000
C        3.140808000     -2.710443000     -0.032280000
H        4.187580000     -3.061105000     -0.041834000
H        2.651130000     -3.134536000     -0.921322000
H        2.660096000     -3.155484000      0.851336000
C       -3.144877000     -0.631650000      2.635056000
H       -2.665296000      0.132128000      3.264870000
H       -2.655135000     -1.592178000      2.853077000
H       -4.192079000     -0.718575000      2.973606000

99
NacNacDipZnZnCp*
Zn       0.083144000     -0.540004000     -0.002190000
Zn      -0.164835000      1.757928000     -0.088769000
N        1.640427000     -1.747490000      0.068973000
N       -1.268364000     -1.977873000      0.070131000
C        1.553202000     -3.069352000      0.144788000
C        0.335091000     -3.775240000      0.176044000
H        0.421006000     -4.859423000      0.237892000
C       -0.978962000     -3.269651000      0.142759000
C        2.825008000     -3.870731000      0.203348000
H        2.622861000     -4.946410000      0.267440000
H        3.429507000     -3.566122000      1.071418000
H        3.444324000     -3.673946000     -0.685217000
C       -2.111313000     -4.258385000      0.194573000
H       -2.749860000     -4.156108000     -0.696309000
H       -2.758791000     -4.053908000      1.061009000
H       -1.745973000     -5.290302000      0.256217000
C        2.891991000     -1.082349000      0.043657000
C        3.452893000     -0.613171000      1.249857000
C        4.636624000      0.127452000      1.193110000
H        5.079845000      0.501169000      2.119671000
C        5.254241000      0.404768000     -0.021398000
H        6.179340000      0.985451000     -0.046835000
C        4.683275000     -0.052062000     -1.204839000
H        5.163615000      0.181083000     -2.158254000
C        3.500159000     -0.794999000     -1.196816000
C        2.756559000     -0.841797000      2.577599000
H        1.958510000     -1.579606000      2.403532000
C        3.687945000     -1.414942000      3.642637000
H        3.128427000     -1.640476000      4.563817000
H        4.487797000     -0.707006000      3.911462000
H        4.167969000     -2.344513000      3.300048000
C        2.084951000      0.448465000      3.052934000
H        1.389757000      0.834124000      2.290432000
H        2.832783000      1.234389000      3.247271000
H        1.516699000      0.281542000      3.981881000
C        2.841508000     -1.208961000     -2.498611000
H        2.089761000     -1.975130000     -2.254973000
C        3.817955000     -1.824782000     -3.496394000
H        3.279940000     -2.190885000     -4.384524000
H        4.364030000     -2.672942000     -3.055465000
H        4.563572000     -1.094098000     -3.847393000
C        2.093639000     -0.019644000     -3.106043000
H        1.542793000     -0.316944000     -4.012669000
H        2.793450000      0.786557000     -3.379273000
H        1.372258000      0.403333000     -2.388653000
C       -2.603431000     -1.503847000      0.044272000
C       -3.230741000     -1.132832000      1.252289000
C       -4.499969000     -0.551242000      1.195304000
H       -4.994591000     -0.252189000      2.122903000
C       -5.139142000     -0.336438000     -0.021065000
H       -6.130619000      0.121801000     -0.046721000
C       -4.507559000     -0.702487000     -1.205281000
H       -5.008927000     -0.523368000     -2.159678000
C       -3.238640000     -1.287368000     -1.196918000
C       -2.521604000     -1.295870000      2.583012000
H       -1.637315000     -1.926468000      2.405062000
C       -3.383746000     -1.997766000      3.629158000
H       -4.265925000     -1.397633000      3.902595000
H       -2.807535000     -2.169934000      4.551562000
H       -3.744288000     -2.972553000      3.266244000
C       -2.017211000      0.057639000      3.087470000
H       -1.375981000      0.544000000      2.335334000
H       -1.433834000     -0.056673000      4.015001000
H       -2.858048000      0.739029000      3.295165000
C       -2.532448000     -1.611394000     -2.499372000
H       -1.670849000     -2.250163000     -2.252415000
C       -3.412666000     -2.385385000     -3.476876000
H       -4.268082000     -1.784598000     -3.823862000
H       -3.813879000     -3.302658000     -3.019008000
H       -2.835375000     -2.674404000     -4.368828000
C       -1.979735000     -0.332988000     -3.132779000
H       -1.395213000     -0.559270000     -4.038817000
H       -1.327605000      0.207054000     -2.427947000
H       -2.795544000      0.352104000     -3.413904000
C        0.224169000      3.718782000     -1.143142000
C       -1.192638000      3.538005000     -1.045450000
C       -1.541445000      3.514967000      0.340127000
C       -0.341597000      3.683408000      1.101106000
C        0.750482000      3.806639000      0.183889000
C        1.009772000      3.859545000     -2.407200000
H        0.551353000      3.301315000     -3.237027000
H        2.037856000      3.485823000     -2.290029000
H        1.081435000      4.914287000     -2.725418000
C       -2.156158000      3.458400000     -2.185384000
H       -1.682752000      3.056304000     -3.093177000
H       -2.561080000      4.452675000     -2.443246000
H       -3.013203000      2.810536000     -1.947495000
C       -2.927610000      3.384266000      0.885354000
H       -3.462186000      4.350093000      0.873233000
H       -2.919558000      3.031127000      1.926402000
H       -3.530779000      2.668287000      0.306286000
C       -0.250776000      3.780679000      2.590251000
H       -1.033230000      3.187846000      3.086749000
H       -0.364037000      4.822894000      2.936076000
H        0.718893000      3.419671000      2.963732000
C        2.183442000      4.035735000      0.544492000
H        2.866675000      3.561433000     -0.175860000
H        2.422837000      3.621915000      1.535032000
H        2.430979000      5.111307000      0.571804000

146
NacNacDipZnZnNacNacDip
Zn      -0.943641000     -0.774992000     -0.055833000
Zn       0.898089000      0.666373000     -0.380525000
N       -1.177609000     -2.377159000      1.137672000
N       -2.623523000     -1.153609000     -1.115072000
N        2.544726000      0.564991000     -1.552225000
N        1.181880000      2.611460000      0.072106000
C       -1.901586000     -3.422946000      0.773684000
C       -2.627679000     -3.480319000     -0.434911000
H       -3.067986000     -4.447793000     -0.674250000
C       -3.019696000     -2.417592000     -1.265452000
C       -2.001742000     -4.613054000      1.690577000
H       -2.401904000     -4.295490000      2.665988000
H       -1.014455000     -5.052556000      1.892537000
H       -2.657827000     -5.385145000      1.271715000
C       -4.003019000     -2.751129000     -2.358390000
H       -5.019763000     -2.431394000     -2.087904000
H       -4.023013000     -3.831504000     -2.548329000
H       -3.745918000     -2.221029000     -3.286623000
C       -0.497275000     -2.366124000      2.381059000
C        0.720283000     -3.068230000      2.528750000
C        1.380685000     -3.014207000      3.757694000
H        2.323611000     -3.551656000      3.881758000
C        0.868016000     -2.278974000      4.821709000
H        1.398051000     -2.251494000      5.776728000
C       -0.311481000     -1.565395000      4.654167000
H       -0.703009000     -0.968422000      5.481933000
C       -1.007645000     -1.589771000      3.441543000
C        1.366195000     -3.769159000      1.350880000
H        0.588363000     -3.952108000      0.594624000
C        2.386755000     -2.825425000      0.721606000
H        1.907694000     -1.878518000      0.430802000
H        2.848033000     -3.260485000     -0.176649000
H        3.188004000     -2.585683000      1.437502000
C        1.992754000     -5.115079000      1.700789000
H        1.271059000     -5.789510000      2.187774000
H        2.854686000     -5.004489000      2.377288000
H        2.361177000     -5.610060000      0.789210000
C       -2.261016000     -0.753267000      3.282991000
H       -2.679983000     -0.979632000      2.290124000
C       -3.324001000     -1.110055000      4.319630000
H       -3.587408000     -2.177902000      4.271990000
H       -4.240735000     -0.523946000      4.152666000
H       -2.979895000     -0.896762000      5.344041000
C       -1.912414000      0.734854000      3.316865000
H       -2.808618000      1.359072000      3.180709000
H       -1.193742000      0.999033000      2.525401000
H       -1.453931000      1.018928000      4.276592000
C       -3.398004000     -0.129078000     -1.716912000
C       -2.907988000      0.610117000     -2.813813000
C       -3.709979000      1.610510000     -3.372512000
H       -3.335138000      2.174488000     -4.230641000
C       -4.968477000      1.899904000     -2.862432000
H       -5.582166000      2.682704000     -3.314184000
C       -5.431891000      1.191207000     -1.759487000
H       -6.411282000      1.433425000     -1.339066000
C       -4.668577000      0.181830000     -1.169562000
C       -5.198089000     -0.501136000      0.079761000
H       -4.534958000     -1.346122000      0.313774000
C       -5.139921000      0.460714000      1.266315000
H       -5.471279000     -0.036905000      2.191013000
H       -5.789991000      1.334622000      1.099947000
H       -4.118741000      0.832592000      1.423134000
C       -6.610558000     -1.056866000     -0.095688000
H       -6.681455000     -1.738244000     -0.956783000
H       -7.349238000     -0.254178000     -0.247947000
H       -6.916503000     -1.616188000      0.802025000
C       -1.545394000      0.346239000     -3.416210000
H       -1.068023000     -0.430834000     -2.801507000
C       -1.669542000     -0.186184000     -4.842626000
H       -2.241555000     -1.126163000     -4.872700000
H       -0.677662000     -0.375948000     -5.278076000
H       -2.184846000      0.536049000     -5.495320000
C       -0.655845000      1.586511000     -3.360003000
H       -0.531464000      1.939680000     -2.324918000
H       -1.075590000      2.420060000     -3.944636000
H        0.346270000      1.373894000     -3.762748000
C        1.852004000      3.410371000     -0.743166000
C        2.514703000      2.961439000     -1.905883000
H        2.911468000      3.743938000     -2.551441000
C        2.899779000      1.651887000     -2.237568000
C        1.958375000      4.876499000     -0.419545000
H        2.436586000      5.005208000      0.563927000
H        0.966045000      5.342999000     -0.341156000
H        2.548158000      5.410717000     -1.173637000
C        3.787593000      1.491136000     -3.446036000
H        4.718645000      0.962369000     -3.198071000
H        4.035162000      2.461157000     -3.893435000
H        3.274427000      0.872941000     -4.199260000
C        3.320140000     -0.613396000     -1.717488000
C        4.502046000     -0.742924000     -0.944820000
C        5.313195000     -1.862821000     -1.135723000
H        6.232380000     -1.964425000     -0.555226000
C        4.962342000     -2.862628000     -2.037189000
H        5.609296000     -3.732144000     -2.174970000
C        3.768054000     -2.759089000     -2.737008000
H        3.474286000     -3.561507000     -3.418454000
C        2.930300000     -1.647681000     -2.590812000
C        1.619383000     -1.611640000     -3.347714000
H        1.179031000     -0.617263000     -3.181406000
C        0.645087000     -2.649777000     -2.787144000
H        0.464380000     -2.485066000     -1.713888000
H        1.040166000     -3.671713000     -2.901822000
H       -0.326148000     -2.604162000     -3.303579000
C        1.823217000     -1.800916000     -4.850130000
H        2.492923000     -1.033587000     -5.267502000
H        0.864757000     -1.746512000     -5.386909000
H        2.265635000     -2.783117000     -5.077462000
C        4.865150000      0.297133000      0.099956000
H        3.914306000      0.762485000      0.402354000
C        5.760558000      1.410166000     -0.448244000
H        5.266834000      1.987828000     -1.240135000
H        6.696521000      0.994176000     -0.855339000
H        6.025966000      2.116607000      0.354415000
C        5.504907000     -0.316707000      1.342892000
H        5.584625000      0.438796000      2.139235000
H        6.525454000     -0.680041000      1.143688000
H        4.916132000     -1.160804000      1.730234000
C        0.595642000      3.125598000      1.257970000
C       -0.651039000      3.785273000      1.212365000
C       -1.207850000      4.250377000      2.407108000
H       -2.174782000      4.758695000      2.382053000
C       -0.562644000      4.068696000      3.624105000
H       -1.013936000      4.440825000      4.546896000
C        0.653497000      3.396161000      3.661075000
H        1.151551000      3.237360000      4.619990000
C        1.248361000      2.914826000      2.492703000
C       -1.434886000      3.912058000     -0.077752000
H       -0.751630000      3.688154000     -0.910390000
C       -2.002421000      5.309509000     -0.311703000
H       -1.219306000      6.082708000     -0.274255000
H       -2.765416000      5.573144000      0.437397000
H       -2.486479000      5.362003000     -1.299080000
C       -2.537801000      2.856761000     -0.099200000
H       -2.106773000      1.849268000      0.002268000
H       -3.107995000      2.883688000     -1.038726000
H       -3.240569000      3.009081000      0.734724000
C        2.532767000      2.115420000      2.558299000
H        2.994436000      2.168583000      1.560251000
C        3.545605000      2.667388000      3.556173000
H        3.751330000      3.733490000      3.375372000
H        4.496419000      2.118332000      3.476763000
H        3.200896000      2.561881000      4.596856000
C        2.210051000      0.648527000      2.850313000
H        3.118265000      0.028427000      2.857667000
H        1.516859000      0.222318000      2.105501000
H        1.715529000      0.540313000      3.827784000

47
CpiPr4HZn_rad_relaxed
Zn       0.002561000     -0.682659000     -1.583253000
C        0.179279000     -1.582945000      0.499054000
C       -1.082701000     -0.931622000      0.427490000
C       -0.832665000      0.465086000      0.222922000
C        0.596317000      0.657689000      0.179195000
C        1.220090000     -0.621532000      0.351869000
C       -2.397212000     -1.654753000      0.607453000
C       -1.900028000      1.535827000      0.160063000
C        1.299384000      1.990547000      0.044026000
C        2.689113000     -0.939798000      0.484327000
C       -3.103698000     -1.249430000      1.903258000
C       -3.329443000     -1.569322000     -0.601930000
C       -1.848784000      2.474979000      1.367873000
C       -1.940479000      2.297559000     -1.165700000
C        2.084549000      2.358968000      1.304719000
C        2.155464000      2.103231000     -1.218172000
C        3.131170000     -2.051012000     -0.465406000
C        3.032645000     -1.287041000      1.934451000
H        0.316120000     -2.652126000      0.663707000
H       -2.429996000     -1.355939000      2.766372000
H       -2.126727000     -2.719278000      0.716776000
H       -2.860434000      1.005294000      0.230537000
H        0.509450000      2.747767000     -0.056351000
H        3.256771000     -0.036006000      0.217357000
H       -3.989674000     -1.879849000      2.080118000
H       -3.443379000     -0.202739000      1.874444000
H       -4.221159000     -2.199643000     -0.455790000
H       -3.679344000     -0.541960000     -0.785861000
H       -2.815954000     -1.911495000     -1.514308000
H       -2.710231000      3.161808000      1.365100000
H       -1.871069000      1.902917000      2.307555000
H       -0.936496000      3.089892000      1.377986000
H       -1.026268000      2.884485000     -1.341133000
H       -2.048841000      1.598280000     -2.010018000
H       -2.791301000      2.997216000     -1.190900000
H        2.940972000      1.688059000      1.467501000
H        2.477780000      3.385608000      1.233264000
H        1.443346000      2.300196000      2.197086000
H        1.548696000      1.909199000     -2.117040000
H        2.590261000      3.111436000     -1.311119000
H        2.987131000      1.382398000     -1.221819000
H        2.598243000     -2.991898000     -0.254656000
H        2.924324000     -1.780317000     -1.512996000
H        4.209889000     -2.251682000     -0.368364000
H        2.503690000     -2.199406000      2.252496000
H        4.113546000     -1.462756000      2.056111000
H        2.735807000     -0.478267000      2.618585000

26
Cp*Zn_radical-relaxed
Zn       0.000074000     -0.000027000      1.422251000
C        0.603447000     -1.057515000     -0.506643000
C        0.133292000      1.210408000     -0.506594000
C       -0.819388000     -0.900818000     -0.506416000
C       -1.109977000      0.500863000     -0.506442000
C        1.192241000      0.247274000     -0.506617000
C        0.296726000      2.692949000     -0.600049000
H        1.225961000      3.033937000     -0.120274000
H       -0.536777000      3.228215000     -0.121817000
H        0.334552000      3.027505000     -1.651479000
C        2.652755000      0.549766000     -0.600019000
H        2.983114000      0.615330000     -1.651428000
H        3.264028000     -0.227742000     -0.118567000
H        2.903879000      1.508760000     -0.123375000
C       -2.469502000      1.114202000     -0.600163000
H       -2.776541000      1.251500000     -1.651692000
H       -2.506463000      2.104223000     -0.122216000
H       -3.235791000      0.487732000     -0.120279000
C       -1.822990000     -2.004198000     -0.599902000
H       -2.049192000     -2.253590000     -1.651340000
H       -2.775624000     -1.733388000     -0.121271000
H       -1.463824000     -2.926779000     -0.120501000
C        1.342979000     -2.352756000     -0.600293000
H        0.790410000     -3.175545000     -0.123242000
H        2.330710000     -2.296526000     -0.119442000
H        1.511819000     -2.643884000     -1.651783000

73
NacNacDipZn-rad relaxed 
Zn      -0.000049000     -0.000022000     -0.825489000
N        1.474936000      0.012938000      0.526986000
N       -1.474904000     -0.013008000      0.527049000
C        1.269810000      0.040855000      1.838277000
C        0.000048000      0.000169000      2.442331000
H        0.000085000      0.000208000      3.531478000
C       -1.269736000     -0.040634000      1.838355000
C        2.462686000      0.124503000      2.753238000
H        2.160321000      0.139804000      3.807000000
H        3.046346000      1.031881000      2.534463000
H        3.143608000     -0.723947000      2.587388000
C       -2.462565000     -0.123995000      2.753407000
H       -3.047423000     -1.030355000      2.533692000
H       -3.142433000      0.725536000      2.588685000
H       -2.160033000     -0.140805000      3.807100000
C        2.793111000      0.034551000      0.007608000
C        3.368501000      1.262516000     -0.374752000
C        4.642044000      1.251823000     -0.951465000
H        5.100190000      2.195463000     -1.258214000
C        5.333428000      0.061400000     -1.141460000
H        6.328816000      0.071138000     -1.591774000
C        4.753461000     -1.144920000     -0.758752000
H        5.302599000     -2.075876000     -0.914047000
C        3.481927000     -1.183297000     -0.182989000
C        2.606376000      2.563336000     -0.210744000
H        1.746410000      2.353505000      0.443721000
C        3.437622000      3.656901000      0.454732000
H        2.822158000      4.551651000      0.636522000
H        4.286668000      3.967627000     -0.174347000
H        3.844556000      3.321900000      1.421225000
C        2.044688000      3.024136000     -1.556513000
H        1.399671000      2.246233000     -1.997626000
H        2.854274000      3.230791000     -2.274781000
H        1.444163000      3.940698000     -1.442758000
C        2.818773000     -2.499013000      0.179981000
H        2.119034000     -2.295255000      1.005728000
C        3.796252000     -3.564844000      0.662961000
H        3.247899000     -4.447519000      1.026087000
H        4.427270000     -3.193420000      1.485042000
H        4.462791000     -3.909775000     -0.143136000
C        1.982185000     -3.008973000     -0.994556000
H        1.436754000     -3.927910000     -0.726648000
H        2.620255000     -3.225884000     -1.865848000
H        1.241099000     -2.255997000     -1.311270000
C       -2.793095000     -0.034608000      0.007706000
C       -3.481973000      1.183217000     -0.182893000
C       -4.753525000      1.144773000     -0.758608000
H       -5.302708000      2.075704000     -0.913908000
C       -5.333440000     -0.061574000     -1.141320000
H       -6.328845000     -0.071349000     -1.591594000
C       -4.641968000     -1.251956000     -0.951409000
H       -5.100046000     -2.195614000     -1.258202000
C       -3.368406000     -1.262583000     -0.374731000
C       -2.818838000      2.499018000      0.179789000
H       -2.118896000      2.295459000      1.005403000
C       -3.796320000      3.564828000      0.662819000
H       -4.463084000      3.909541000     -0.143188000
H       -3.247983000      4.447628000      1.025665000
H       -4.427118000      3.193486000      1.485108000
C       -1.982563000      3.008886000     -0.995009000
H       -1.241428000      2.255964000     -1.311724000
H       -1.437219000      3.927951000     -0.727366000
H       -2.620847000      3.225556000     -1.866204000
C       -2.606194000     -2.563358000     -0.210774000
H       -1.746090000     -2.353403000      0.443473000
C       -3.437269000     -3.656837000      0.455054000
H       -4.286506000     -3.967604000     -0.173751000
H       -3.843909000     -3.321720000      1.421629000
H       -2.821773000     -4.551581000      0.636767000
C       -2.044805000     -3.024333000     -1.556600000
H       -1.444211000     -3.940847000     -1.442832000
H       -1.399925000     -2.246474000     -1.997984000
H       -2.854537000     -3.231156000     -2.274654000
