71
WCl6---DAD(Dip)
N        1.013161000     -1.978159000      0.252353000
C        0.230618000     -2.781181000      0.841523000
H        0.592695000     -3.679650000      1.375542000
C       -1.245241000     -2.575646000      0.821404000
H       -1.858193000     -3.369990000      1.287704000
N       -1.757157000     -1.552882000      0.279947000
C        2.407373000     -2.184101000      0.271416000
C        5.169128000     -2.534286000      0.159587000
C        3.157335000     -2.097749000      1.461901000
C        3.034006000     -2.378222000     -0.982363000
C        4.414249000     -2.569458000     -1.013252000
C        4.543905000     -2.284342000      1.374348000
H        4.916366000     -2.737893000     -1.969624000
H        5.147563000     -2.224044000      2.285673000
H        6.251525000     -2.684431000      0.119678000
C       -3.156330000     -1.380896000      0.218369000
C       -5.899382000     -0.963415000     -0.028572000
C       -3.877236000     -0.892079000      1.325376000
C       -3.785144000     -1.624516000     -1.023891000
C       -5.161880000     -1.419736000     -1.120392000
C       -5.255709000     -0.696333000      1.173965000
H       -5.671458000     -1.615000000     -2.068012000
H       -5.836625000     -0.319759000      2.022095000
H       -6.977408000     -0.806414000     -0.121982000
C        2.186631000     -2.391520000     -2.245505000
H        1.346009000     -1.702659000     -2.052579000
C        1.591118000     -3.781522000     -2.498702000
H        2.389379000     -4.518458000     -2.687887000
H        0.926222000     -3.768211000     -3.377770000
H        1.003861000     -4.136751000     -1.637417000
C        2.928714000     -1.885219000     -3.481237000
H        3.724025000     -2.579034000     -3.798866000
H        3.387166000     -0.900003000     -3.301296000
H        2.229357000     -1.785562000     -4.325952000
C        2.542822000     -1.736441000      2.809022000
H        1.462797000     -1.584901000      2.668527000
C        3.105755000     -0.408292000      3.326694000
H        2.603212000     -0.113143000      4.261598000
H        2.957468000      0.397621000      2.589735000
H        4.185562000     -0.481015000      3.535081000
C        2.719001000     -2.855956000      3.838387000
H        2.239670000     -2.585310000      4.792505000
H        3.785017000     -3.047846000      4.043007000
H        2.271139000     -3.799023000      3.487069000
C       -3.206159000     -0.534966000      2.645036000
H       -2.131706000     -0.749346000      2.549121000
C       -3.740393000     -1.382626000      3.802689000
H       -3.214187000     -1.136916000      4.738768000
H       -3.604917000     -2.458034000      3.607287000
H       -4.815537000     -1.204526000      3.968537000
C       -3.335822000      0.962660000      2.941215000
H       -2.795782000      1.222931000      3.865784000
H       -4.389823000      1.256433000      3.075382000
H       -2.917793000      1.568779000      2.120740000
C       -2.965866000     -2.135434000     -2.200594000
H       -1.933432000     -1.782243000     -2.040104000
C       -2.926424000     -3.667780000     -2.217558000
H       -2.530426000     -4.075844000     -1.273972000
H       -2.288371000     -4.033878000     -3.038256000
H       -3.937990000     -4.082317000     -2.361740000
C       -3.434649000     -1.586487000     -3.548034000
H       -3.491820000     -0.486727000     -3.537398000
H       -4.425939000     -1.976497000     -3.830008000
H       -2.731791000     -1.883413000     -4.342025000
W        0.446029000      2.128191000     -0.308209000
Cl       0.887605000      3.542882000     -2.089120000
Cl       2.494154000      1.136323000     -0.571808000
Cl      -1.621341000      3.130217000     -0.053386000
Cl       0.036395000      0.867062000      1.539832000
Cl      -0.479139000      0.617862000     -1.725600000
Cl       1.393705000      3.753153000      1.049930000
71
intermediate A
W        0.191599000     -0.767900000     -0.899551000
C        0.561806000      0.584678000      1.781753000
H        0.856571000      1.615764000      2.028217000
C       -0.920500000      0.562172000      1.696790000
H       -1.499183000      0.977979000      2.532658000
Cl       1.111682000     -0.362499000      3.201198000
Cl       1.099799000     -2.750047000     -1.850748000
Cl      -0.803901000      1.065259000     -2.009402000
Cl      -0.040757000     -2.403752000      0.881774000
Cl       1.971112000     -0.004799000     -2.253674000
Cl      -1.835528000     -1.769177000     -1.639236000
N        1.167689000      0.219378000      0.515881000
N       -1.461867000      0.154628000      0.625277000
C       -2.881068000      0.419312000      0.446841000
C       -5.576457000      0.957366000      0.003234000
C       -3.827261000     -0.613897000      0.620579000
C       -3.279848000      1.744918000      0.152198000
C       -4.639195000      1.977172000     -0.084097000
C       -5.170851000     -0.317583000      0.378782000
H       -4.971733000      2.990448000     -0.323634000
H       -5.919672000     -1.103536000      0.501940000
H       -6.632527000      1.163680000     -0.190014000
C       -2.354289000      2.956933000      0.192402000
H       -1.314760000      2.606941000      0.185701000
C       -2.509506000      3.882053000     -1.017428000
H       -2.400460000      3.334029000     -1.964768000
H       -1.739126000      4.669217000     -0.987304000
H       -3.487865000      4.387488000     -1.024135000
C       -2.574123000      3.739774000      1.494190000
H       -3.596856000      4.147450000      1.538909000
H       -1.870365000      4.584856000      1.559781000
H       -2.431997000      3.111132000      2.387272000
C       -3.463177000     -1.974344000      1.191974000
H       -2.403519000     -2.152639000      0.989270000
C       -4.239973000     -3.132513000      0.566131000
H       -5.308772000     -3.113262000      0.833262000
H       -3.833340000     -4.089943000      0.927353000
H       -4.158222000     -3.122260000     -0.531413000
C       -3.636825000     -1.955844000      2.715897000
H       -4.687027000     -1.765977000      2.992706000
H       -3.019659000     -1.174496000      3.188082000
H       -3.340059000     -2.924331000      3.148644000
C        2.541240000      0.737490000      0.487470000
C        5.098083000      1.840664000      0.574863000
C        2.709574000      2.119930000      0.243265000
C        3.637369000     -0.099804000      0.774153000
C        4.909238000      0.485774000      0.807370000
C        4.000796000      2.646880000      0.294434000
H        5.775338000     -0.145714000      1.024589000
H        4.149043000      3.713904000      0.104620000
H        6.102410000      2.270847000      0.610548000
C        1.558217000      3.057330000     -0.097435000
H        0.636248000      2.462527000     -0.136906000
C        1.375069000      4.149293000      0.962572000
H        0.506008000      4.780294000      0.715530000
H        2.257785000      4.806314000      1.014533000
H        1.214553000      3.734912000      1.971454000
C        1.727689000      3.673956000     -1.489638000
H        0.839845000      4.272836000     -1.748911000
H        1.848910000      2.893395000     -2.254934000
H        2.604348000      4.340585000     -1.529584000
C        3.540730000     -1.600664000      1.013297000
H        2.478963000     -1.878562000      1.048944000
C        4.155069000     -2.013087000      2.354545000
H        3.990823000     -3.088157000      2.528503000
H        3.705906000     -1.459021000      3.191797000
H        5.242977000     -1.839368000      2.373916000
C        4.197981000     -2.370654000     -0.138616000
H        4.033698000     -3.453205000     -0.018280000
H        5.286400000     -2.195840000     -0.157822000
H        3.786631000     -2.070318000     -1.113509000
71
intermediate B
W        0.251962000     -0.697986000     -0.873278000
C        0.764038000      0.507876000      1.781596000
H        1.147175000      1.484584000      2.117318000
C       -0.713264000      0.608403000      1.654988000
H       -1.287425000      1.045428000      2.482026000
Cl       1.112114000     -0.590072000      3.173423000
Cl      -0.089139000     -2.415996000     -2.498440000
Cl      -0.796945000      0.937229000     -2.165476000
Cl      -0.162123000     -2.540526000      0.559136000
Cl       2.106295000     -0.216288000     -2.258753000
Cl      -3.132974000     -1.620114000     -1.162667000
N        1.368156000      0.149729000      0.525967000
N       -1.263272000      0.229852000      0.569034000
C       -2.656162000      0.542857000      0.377021000
C       -5.394645000      1.084192000     -0.041620000
C       -3.607512000     -0.628070000      0.341230000
C       -3.055735000      1.855720000      0.229386000
C       -4.439616000      2.121707000      0.025774000
C       -5.021914000     -0.217627000      0.105390000
H       -4.768304000      3.156888000     -0.089342000
H       -5.760143000     -1.020991000      0.049810000
H       -6.445473000      1.331310000     -0.211815000
C       -2.113719000      3.053309000      0.285956000
H       -1.078167000      2.684222000      0.272171000
C       -2.260172000      3.966468000     -0.934875000
H       -2.146672000      3.404109000     -1.873116000
H       -1.483146000      4.746686000     -0.908687000
H       -3.235876000      4.476944000     -0.952191000
C       -2.316410000      3.843785000      1.583691000
H       -3.331623000      4.269368000      1.633826000
H       -1.599948000      4.678285000      1.637727000
H       -2.176267000      3.218177000      2.479126000
C       -3.465586000     -1.542161000      1.592648000
H       -2.396310000     -1.789917000      1.676414000
C       -4.230482000     -2.859977000      1.494092000
H       -5.319466000     -2.702569000      1.439815000
H       -4.032436000     -3.459090000      2.395487000
H       -3.918720000     -3.448115000      0.620491000
C       -3.890679000     -0.771908000      2.845940000
H       -4.973764000     -0.569547000      2.837746000
H       -3.376838000      0.196759000      2.948371000
H       -3.666203000     -1.366214000      3.744062000
C        2.763951000      0.547487000      0.498629000
C        5.414625000      1.395887000      0.518502000
C        3.058638000      1.900390000      0.220661000
C        3.778315000     -0.385750000      0.784004000
C        5.102602000      0.067690000      0.781213000
C        4.396106000      2.302102000      0.241752000
H        5.908286000     -0.641603000      0.991865000
H        4.645747000      3.345734000      0.027572000
H        6.456731000      1.727007000      0.526484000
C        1.986397000      2.926053000     -0.128713000
H        1.014475000      2.412168000     -0.141240000
C        1.906087000      4.049202000      0.910727000
H        1.086854000      4.743738000      0.663640000
H        2.840280000      4.632895000      0.940216000
H        1.727366000      3.662935000      1.927510000
C        2.188499000      3.494231000     -1.537026000
H        1.360606000      4.173547000     -1.796299000
H        2.219723000      2.688323000     -2.285375000
H        3.126988000      4.067714000     -1.608005000
C        3.507131000     -1.859941000      1.051134000
H        2.423158000     -1.992099000      1.158391000
C        4.148004000     -2.334638000      2.357996000
H        3.863059000     -3.378762000      2.562839000
H        3.820911000     -1.718187000      3.209303000
H        5.248457000     -2.297796000      2.311647000
C        3.960892000     -2.724330000     -0.130234000
H        3.712122000     -3.782339000      0.050135000
H        5.051780000     -2.655510000     -0.276367000
H        3.474496000     -2.409885000     -1.065944000
65
intermediate C
C        0.501222000     -0.378845000      1.779349000
H        0.751836000      0.561007000      2.290495000
C       -0.815388000     -0.888520000      2.278366000
H       -0.874434000     -1.144533000      3.343341000
Cl       1.848018000     -1.469846000      2.619945000
N        0.597924000     -0.261074000      0.402975000
N       -1.868254000     -0.953094000      1.551916000
C       -1.794267000     -0.692424000      0.202741000
C       -1.554886000      0.310107000     -2.415637000
C       -0.449267000     -0.862299000     -0.489937000
C       -2.949660000     -0.253895000     -0.462056000
C       -2.829967000      0.224549000     -1.771243000
C       -0.429464000     -0.145636000     -1.819032000
H       -3.711976000      0.597754000     -2.297308000
H        0.530970000     -0.096235000     -2.338920000
H       -1.494596000      0.754433000     -3.413223000
C       -4.269851000     -0.168464000      0.287001000
H       -4.220684000     -0.918557000      1.090880000
C       -4.415821000      1.204587000      0.952462000
H       -3.574814000      1.405534000      1.634973000
H       -5.349414000      1.261965000      1.534954000
H       -4.438822000      2.006052000      0.194823000
C       -5.478604000     -0.488222000     -0.592069000
H       -5.645682000      0.282940000     -1.361619000
H       -6.391107000     -0.534550000      0.022554000
H       -5.363386000     -1.457587000     -1.101903000
C       -0.165779000     -2.387733000     -0.810017000
H        0.850741000     -2.392306000     -1.239364000
C       -1.120837000     -2.950338000     -1.867718000
H       -2.168317000     -2.893149000     -1.528494000
H       -0.888525000     -4.011941000     -2.041727000
H       -1.046378000     -2.429607000     -2.831765000
C       -0.170046000     -3.328888000      0.394877000
H        0.531702000     -3.027747000      1.182485000
H        0.126772000     -4.335293000      0.060318000
H       -1.176268000     -3.414092000      0.835120000
C        1.491020000      0.764118000     -0.076315000
C        3.229622000      2.761573000     -0.967449000
C        1.081075000      2.118118000     -0.033081000
C        2.772229000      0.411487000     -0.548075000
C        3.622033000      1.429241000     -0.998132000
C        1.970363000      3.098718000     -0.480985000
H        4.615946000      1.170545000     -1.375880000
H        1.670038000      4.150566000     -0.451272000
H        3.909328000      3.542589000     -1.319642000
C       -0.277446000      2.554056000      0.503810000
H       -0.879045000      1.651166000      0.684175000
C       -0.133515000      3.296137000      1.838274000
H       -1.124289000      3.546121000      2.249915000
H        0.423508000      4.238241000      1.707038000
H        0.403081000      2.697007000      2.590835000
C       -1.053579000      3.409433000     -0.502044000
H       -2.067171000      3.614488000     -0.121166000
H       -1.150863000      2.898293000     -1.471383000
H       -0.562027000      4.381020000     -0.672343000
C        3.264976000     -1.027617000     -0.592417000
H        2.495134000     -1.650459000     -0.116266000
C        4.549677000     -1.209118000      0.219913000
H        4.854099000     -2.268110000      0.220640000
H        4.396517000     -0.899887000      1.264781000
H        5.385115000     -0.624211000     -0.198276000
C        3.451212000     -1.510114000     -2.034504000
H        3.747057000     -2.571293000     -2.052578000
H        4.236836000     -0.934548000     -2.551187000
H        2.524819000     -1.409099000     -2.622805000
54
intermediate D
C        0.208296000      0.103184000      2.033214000
H        1.102030000      0.184790000      2.653401000
C       -1.069204000      0.097999000      2.541873000
H       -1.197849000      0.178319000      3.627069000
N        0.406030000      0.004477000      0.672692000
N       -2.177032000      0.001520000      1.796802000
C       -1.998491000     -0.103150000      0.436140000
C       -1.696649000     -0.317364000     -2.353285000
C       -0.707599000     -0.102802000     -0.166997000
C       -3.145188000     -0.216284000     -0.400753000
C       -2.971591000     -0.322974000     -1.777839000
C       -0.564463000     -0.207474000     -1.556338000
H       -3.844739000     -0.413881000     -2.428530000
H        0.431676000     -0.203709000     -2.003927000
H       -1.586604000     -0.402464000     -3.437625000
C       -4.522498000     -0.176789000      0.239044000
H       -4.429053000     -0.705427000      1.200558000
C       -4.914268000      1.270285000      0.559740000
H       -4.165782000      1.738617000      1.215703000
H       -5.890758000      1.308215000      1.069263000
H       -4.990090000      1.867190000     -0.364577000
C       -5.607428000     -0.865808000     -0.585720000
H       -5.823662000     -0.321437000     -1.519614000
H       -6.546401000     -0.907983000     -0.012100000
H       -5.326606000     -1.897014000     -0.851870000
C        1.742649000      0.034756000      0.149313000
C        4.337648000      0.097472000     -0.822556000
C        2.324022000      1.279025000     -0.155478000
C        2.429753000     -1.179349000     -0.032195000
C        3.738640000     -1.121887000     -0.521011000
C        3.635025000      1.285013000     -0.642412000
H        4.299629000     -2.049712000     -0.668492000
H        4.115601000      2.237681000     -0.884965000
H        5.362169000      0.122580000     -1.204143000
C        1.573417000      2.590969000      0.021504000
H        0.574697000      2.358502000      0.421250000
C        2.271482000      3.499807000      1.037334000
H        1.691107000      4.422954000      1.191351000
H        3.276620000      3.791444000      0.691544000
H        2.381756000      2.999700000      2.012270000
C        1.373880000      3.300210000     -1.321387000
H        0.790514000      4.224344000     -1.185200000
H        0.833245000      2.658430000     -2.034645000
H        2.338367000      3.577812000     -1.777020000
C        1.794841000     -2.524673000      0.287868000
H        0.754580000     -2.341755000      0.597203000
C        2.508337000     -3.205842000      1.459609000
H        2.016442000     -4.158954000      1.709567000
H        2.497000000     -2.570201000      2.358938000
H        3.560557000     -3.424721000      1.214248000
C        1.751995000     -3.431787000     -0.945188000
H        1.233028000     -4.374293000     -0.710465000
H        2.765569000     -3.688089000     -1.294061000
H        1.218336000     -2.948152000     -1.778455000
54
quinoxalinium
C        0.217758000      0.135310000      2.001954000
H        1.113199000      0.224101000      2.620955000
C       -1.084149000      0.133802000      2.537271000
H       -1.217881000      0.225609000      3.618583000
N        0.390450000      0.022556000      0.693734000
N       -2.140860000      0.023639000      1.774438000
C       -1.986811000     -0.090879000      0.437014000
C       -1.658206000     -0.334415000     -2.323328000
C       -0.689877000     -0.094567000     -0.156489000
C       -3.151904000     -0.212713000     -0.394607000
C       -2.954288000     -0.335868000     -1.750753000
C       -0.527852000     -0.214388000     -1.553121000
H       -3.812814000     -0.437214000     -2.417744000
H        0.466400000     -0.212864000     -2.001177000
H       -1.557233000     -0.432206000     -3.406871000
C       -4.526722000     -0.160352000      0.242485000
H       -4.443798000     -0.683379000      1.207863000
C       -4.909187000      1.295546000      0.539880000
H       -4.170198000      1.780338000      1.194901000
H       -5.888169000      1.337014000      1.041519000
H       -4.979201000      1.877314000     -0.393496000
C       -5.604697000     -0.852967000     -0.587420000
H       -5.810678000     -0.314202000     -1.526263000
H       -6.546286000     -0.883506000     -0.019250000
H       -5.326637000     -1.888196000     -0.838352000
C        1.750108000      0.033350000      0.159578000
C        4.313436000      0.059065000     -0.822361000
C        2.321621000      1.276563000     -0.152535000
C        2.400822000     -1.198408000     -0.010469000
C        3.705761000     -1.152561000     -0.509173000
C        3.628752000      1.257275000     -0.647589000
H        4.255803000     -2.086089000     -0.656122000
H        4.119475000      2.200773000     -0.901812000
H        5.334729000      0.069537000     -1.211567000
C        1.591703000      2.602455000      0.013532000
H        0.584595000      2.406565000      0.414160000
C        2.310098000      3.506531000      1.019941000
H        1.744431000      4.439337000      1.165806000
H        3.316793000      3.778123000      0.664524000
H        2.418667000      3.015341000      1.999201000
C        1.406774000      3.301200000     -1.337335000
H        0.840911000      4.236224000     -1.206913000
H        0.855731000      2.665701000     -2.047937000
H        2.376916000      3.557283000     -1.791940000
C        1.756859000     -2.539938000      0.312143000
H        0.728172000     -2.365423000      0.665371000
C        2.507100000     -3.253228000      1.441371000
H        2.005725000     -4.200346000      1.692443000
H        2.548744000     -2.636124000      2.352109000
H        3.541693000     -3.489338000      1.145416000
C        1.658889000     -3.419664000     -0.938228000
H        1.143184000     -4.362393000     -0.700117000
H        2.657012000     -3.673764000     -1.328806000
H        1.097649000     -2.918462000     -1.742254000
71
[DAD(Dip][WCl6]
N        2.056323000      1.449275000      0.501253000
C        2.962341000      1.433380000      1.384466000
H        3.259940000      2.296527000      2.000223000
C        3.757263000      0.190351000      1.593068000
H        4.674807000      0.257777000      2.196527000
N        3.447264000     -0.922647000      1.107888000
C        1.282617000      2.602503000      0.249331000
C       -0.184339000      4.868860000     -0.430857000
C        0.622668000      3.324664000      1.272295000
C        1.153340000      2.967174000     -1.112318000
C        0.433909000      4.118861000     -1.427217000
C       -0.104110000      4.459449000      0.894234000
H        0.342479000      4.431732000     -2.470222000
H       -0.624793000      5.037737000      1.662814000
H       -0.748401000      5.768587000     -0.691807000
C        2.743932000     -1.795471000      0.426606000
C        1.326402000     -3.704178000     -0.985539000
C        1.811599000     -2.649846000      1.142018000
C        2.990921000     -1.941657000     -0.997394000
C        2.258240000     -2.898970000     -1.663138000
C        1.116381000     -3.578015000      0.396104000
H        2.388238000     -3.033467000     -2.738010000
H        0.384952000     -4.226308000      0.879937000
H        0.754342000     -4.446936000     -1.547001000
C        1.843543000      2.150544000     -2.192792000
H        1.877247000      1.113567000     -1.819848000
C        3.286753000      2.629585000     -2.388677000
H        3.304529000      3.673625000     -2.742706000
H        3.808533000      2.011296000     -3.136692000
H        3.860856000      2.585865000     -1.449049000
C        1.082723000      2.136313000     -3.517501000
H        1.093658000      3.120225000     -4.013580000
H        0.034819000      1.831948000     -3.370114000
H        1.549836000      1.419720000     -4.212086000
C        0.615829000      2.916564000      2.742142000
H        1.028178000      1.898913000      2.820800000
C       -0.805798000      2.848748000      3.311257000
H       -0.781287000      2.437273000      4.332787000
H       -1.449396000      2.200013000      2.698880000
H       -1.271266000      3.845183000      3.371597000
C        1.484918000      3.853001000      3.589569000
H        1.499528000      3.524050000      4.640706000
H        1.087377000      4.880795000      3.564304000
H        2.525996000      3.897696000      3.232220000
C        1.674711000     -2.519558000      2.644054000
H        1.643546000     -1.438416000      2.866198000
C        2.901409000     -3.120851000      3.348243000
H        2.821359000     -2.969772000      4.435312000
H        3.844393000     -2.665062000      3.011472000
H        2.959965000     -4.204248000      3.157804000
C        0.388942000     -3.139271000      3.185386000
H        0.282759000     -2.895652000      4.252896000
H        0.405107000     -4.237848000      3.100677000
H       -0.497457000     -2.760441000      2.655024000
C        4.028347000     -1.068604000     -1.671075000
H        3.924674000     -0.058646000     -1.236909000
C        5.443279000     -1.579715000     -1.359502000
H        5.629131000     -1.658670000     -0.277787000
H        6.194369000     -0.896226000     -1.783529000
H        5.596696000     -2.576008000     -1.803726000
C        3.817113000     -0.943502000     -3.177785000
H        2.800603000     -0.593736000     -3.418296000
H        3.983562000     -1.902358000     -3.693469000
H        4.536721000     -0.222815000     -3.594417000
W       -2.267743000     -0.495022000     -0.309094000
Cl      -3.864800000     -0.832597000     -2.007163000
Cl      -2.235662000      1.771920000     -0.758581000
Cl      -2.289648000     -2.787236000      0.145239000
Cl      -0.681324000     -0.213155000      1.423522000
Cl      -0.521986000     -0.804936000     -1.874498000
Cl      -3.996895000     -0.184752000      1.259610000
70
WCl5(DAD(Dip))
W        0.134685000     -0.881139000     -0.856547000
C        0.628024000      0.767426000      1.777735000
H        1.135452000      1.271261000      2.610042000
C       -0.841076000      0.730188000      1.757944000
H       -1.390201000      1.220837000      2.571874000
Cl       0.814409000     -2.920820000     -1.854037000
Cl      -0.558762000      1.120124000     -1.928725000
Cl      -0.033452000     -2.309749000      1.058824000
Cl       2.159944000     -0.320402000     -1.959141000
Cl      -1.951752000     -1.631988000     -1.627553000
N        1.282404000      0.334251000      0.769747000
N       -1.424273000      0.252821000      0.732120000
C       -2.835974000      0.557826000      0.603895000
C       -5.526718000      1.195340000      0.308485000
C       -3.806190000     -0.445697000      0.811219000
C       -3.195694000      1.895625000      0.316239000
C       -4.557986000      2.177704000      0.159892000
C       -5.148915000     -0.098728000      0.649024000
H       -4.864696000      3.201559000     -0.069640000
H       -5.918299000     -0.858380000      0.805579000
H       -6.583865000      1.442875000      0.180790000
C       -2.217774000      3.066124000      0.239937000
H       -1.193249000      2.672988000      0.198354000
C       -2.403651000      3.909695000     -1.024243000
H       -2.361336000      3.287383000     -1.930069000
H       -1.605202000      4.666030000     -1.090177000
H       -3.364422000      4.448402000     -1.019377000
C       -2.330055000      3.945373000      1.492330000
H       -3.331246000      4.399555000      1.568103000
H       -1.590865000      4.761371000      1.455169000
H       -2.157111000      3.375981000      2.419160000
C       -3.445813000     -1.829878000      1.324548000
H       -2.422119000     -2.046356000      1.005722000
C       -4.331723000     -2.941687000      0.763925000
H       -5.362613000     -2.890053000      1.149676000
H       -3.925560000     -3.922563000      1.055921000
H       -4.371352000     -2.905038000     -0.335584000
C       -3.453709000     -1.839796000      2.857815000
H       -4.460278000     -1.620450000      3.250567000
H       -2.760930000     -1.091353000      3.275066000
H       -3.147322000     -2.827492000      3.237542000
C        2.698203000      0.694822000      0.761970000
C        5.358128000      1.473826000      0.733250000
C        3.021819000      1.990558000      0.310999000
C        3.671403000     -0.214171000      1.207355000
C        5.006048000      0.204658000      1.175000000
C        4.369908000      2.357324000      0.313713000
H        5.786663000     -0.484081000      1.509720000
H        4.650474000      3.358431000     -0.025482000
H        6.408031000      1.778278000      0.719327000
C        1.981179000      2.996849000     -0.164954000
H        1.021185000      2.477245000     -0.278364000
C        1.788469000      4.117522000      0.862410000
H        1.014258000      4.824163000      0.521825000
H        2.721666000      4.684664000      1.011633000
H        1.479186000      3.724890000      1.844846000
C        2.313237000      3.557954000     -1.549299000
H        1.493795000      4.206711000     -1.897329000
H        2.438301000      2.744396000     -2.279807000
H        3.233981000      4.163066000     -1.540178000
C        3.345159000     -1.613168000      1.704242000
H        2.256951000     -1.688470000      1.823318000
C        3.964651000     -1.895862000      3.075425000
H        3.628439000     -2.876986000      3.445658000
H        3.671962000     -1.134522000      3.815074000
H        5.065244000     -1.921745000      3.031841000
C        3.764630000     -2.668378000      0.675489000
H        3.466264000     -3.673646000      1.013294000
H        4.858490000     -2.669070000      0.535723000
H        3.296678000     -2.485604000     -0.303701000
69
WCl4(DAD(Dip))
W        0.012494000     -0.404899000     -0.967063000
C        0.744200000      0.299758000      1.845293000
H        1.294080000      0.497997000      2.773828000
C       -0.723144000      0.277446000      1.860369000
H       -1.253159000      0.533293000      2.786551000
Cl      -1.697133000     -1.148436000     -2.440774000
Cl      -0.529175000      1.815542000     -1.571911000
Cl       0.226537000     -2.640334000     -0.248052000
Cl       1.799647000     -0.461308000     -2.458083000
N        1.347220000      0.148089000      0.719667000
N       -1.354503000      0.031643000      0.768284000
C       -2.785965000      0.267015000      0.751811000
C       -5.520856000      0.731820000      0.620151000
C       -3.662199000     -0.829981000      0.607820000
C       -3.256815000      1.591959000      0.875142000
C       -4.641645000      1.789667000      0.799633000
C       -5.030248000     -0.567463000      0.536364000
H       -5.037857000      2.804711000      0.888383000
H       -5.730583000     -1.398928000      0.428173000
H       -6.596761000      0.916599000      0.561906000
C       -2.378245000      2.813471000      1.126473000
H       -1.326900000      2.539118000      0.960429000
C       -2.680249000      3.955236000      0.151124000
H       -2.606353000      3.617043000     -0.892485000
H       -1.956593000      4.772556000      0.296660000
H       -3.686106000      4.374659000      0.311413000
C       -2.520540000      3.292168000      2.576434000
H       -3.554966000      3.609052000      2.786126000
H       -1.859731000      4.152930000      2.763274000
H       -2.264331000      2.504124000      3.302237000
C       -3.171999000     -2.266481000      0.665522000
H       -2.117724000     -2.279291000      0.371198000
C       -3.906006000     -3.200180000     -0.296484000
H       -4.962620000     -3.340261000     -0.017911000
H       -3.430824000     -4.193416000     -0.287141000
H       -3.864342000     -2.814058000     -1.326260000
C       -3.241975000     -2.785372000      2.106368000
H       -4.283991000     -2.818109000      2.465002000
H       -2.670276000     -2.146778000      2.799009000
H       -2.826789000     -3.803744000      2.168349000
C        2.800042000      0.253620000      0.711287000
C        5.565425000      0.499313000      0.631465000
C        3.366616000      1.466178000      0.271047000
C        3.590037000     -0.828572000      1.144886000
C        4.980135000     -0.674982000      1.085697000
C        4.759786000      1.561562000      0.238627000
H        5.618144000     -1.501704000      1.410836000
H        5.221433000      2.494935000     -0.096264000
H        6.654005000      0.592107000      0.594077000
C        2.538374000      2.682838000     -0.110168000
H        1.477360000      2.407712000     -0.075992000
C        2.739869000      3.815857000      0.901672000
H        2.094403000      4.672417000      0.650757000
H        3.783206000      4.171495000      0.904532000
H        2.493025000      3.490981000      1.924996000
C        2.828779000      3.145642000     -1.539872000
H        2.141076000      3.957867000     -1.823123000
H        2.696877000      2.320119000     -2.256491000
H        3.857637000      3.528017000     -1.641477000
C        3.033093000     -2.143087000      1.672663000
H        1.936642000     -2.099447000      1.647639000
C        3.448856000     -2.380598000      3.127874000
H        2.997702000     -3.311395000      3.505807000
H        3.124712000     -1.556118000      3.782249000
H        4.542145000     -2.476741000      3.226406000
C        3.451073000     -3.312990000      0.776388000
H        2.965545000     -4.243648000      1.109687000
H        4.541258000     -3.472118000      0.809034000
H        3.160744000     -3.133509000     -0.270021000
