45
intermediate a
W       -2.223334000     -0.110141000     -0.135323000
Cl      -1.683433000      0.982356000     -2.224060000
Cl      -1.671285000     -1.481677000      1.629633000
Cl      -4.011059000      0.382601000      1.314630000
Cl      -4.059326000     -0.702967000     -1.430713000
Cl      -1.430797000     -2.067164000     -1.342016000
Cl      -1.585910000      1.977489000      0.682864000
O       -0.017017000     -0.083030000     -0.044342000
C        1.019098000     -0.062621000     -0.725567000
O        1.047133000     -0.100364000     -2.012254000
C        2.346836000      0.112533000      0.015606000
C        3.554186000      0.159187000     -0.945209000
C        5.809371000      0.049074000     -2.627909000
C        3.766708000     -0.935196000     -1.797689000
C        4.506840000      1.180638000     -0.929867000
C        5.626891000      1.125165000     -1.767033000
C        4.872554000     -0.987479000     -2.635913000
H        3.062191000     -1.773031000     -1.798818000
H        4.393092000      2.032855000     -0.257585000
H        6.359190000      1.936410000     -1.735668000
H        5.010986000     -1.847668000     -3.296510000
H        6.681668000      0.007522000     -3.285663000
C        2.586297000     -1.074436000      0.961611000
C        3.253115000     -3.224731000      2.644984000
C        3.709964000     -1.009107000      1.798231000
C        1.805877000     -2.233642000      0.976158000
C        2.143991000     -3.303811000      1.811406000
C        4.037038000     -2.067824000      2.636714000
H        4.338884000     -0.112663000      1.788937000
H        0.919563000     -2.337499000      0.345173000
H        1.524381000     -4.204578000      1.802846000
H        4.913220000     -1.993796000      3.286438000
H        3.513730000     -4.060526000      3.299683000
C        2.057330000      1.444416000      0.743275000
C        1.247444000      3.867760000      1.914839000
C        1.811729000      2.577511000     -0.047644000
C        1.869784000      1.537424000      2.121743000
C        1.481019000      2.745468000      2.704752000
C        1.408490000      3.777627000      0.531159000
H        1.922598000      2.516626000     -1.135491000
H        2.022267000      0.664400000      2.758545000
H        1.360227000      2.802498000      3.789874000
H        1.212559000      4.644592000     -0.105591000
H        0.937847000      4.810099000      2.374467000
H        0.136760000     -0.076208000     -2.381583000
45
intermediate b
W       -2.150589000     -0.024709000     -0.151456000
O       -0.341279000     -0.118440000     -0.330055000
C        0.913370000     -0.205469000     -1.016896000
O        0.927262000      0.698412000     -2.011336000
H        0.200973000      0.524741000     -2.634301000
Cl      -2.147320000      2.276501000     -0.199001000
Cl      -2.105829000      0.043065000      2.139820000
Cl      -2.280646000     -2.328745000     -0.071974000
Cl      -4.459976000      0.024811000     -0.240596000
Cl      -2.208931000     -0.069579000     -2.513828000
Cl       0.912745000     -1.885997000     -1.688005000
C        2.075126000      0.058952000      0.022133000
C        3.377098000      0.447353000     -0.717608000
C        5.868259000      1.065356000     -1.895739000
C        3.729758000     -0.066463000     -1.972293000
C        4.303521000      1.271361000     -0.065016000
C        5.535230000      1.575456000     -0.642873000
C        4.957705000      0.243176000     -2.555938000
H        3.053040000     -0.725440000     -2.516217000
H        4.068520000      1.680650000      0.920218000
H        6.236768000      2.218890000     -0.104911000
H        5.201070000     -0.169696000     -3.538742000
H        6.831319000      1.305180000     -2.354401000
C        2.307493000     -1.221074000      0.860444000
C        2.692256000     -3.597527000      2.343170000
C        1.261695000     -1.797179000      1.600943000
C        3.550328000     -1.860866000      0.892271000
C        3.741923000     -3.034337000      1.626305000
C        1.446780000     -2.968288000      2.327995000
H        0.281189000     -1.320666000      1.633113000
H        4.395306000     -1.451933000      0.336808000
H        4.726855000     -3.508999000      1.628079000
H        0.608087000     -3.388986000      2.889237000
H        2.840447000     -4.518870000      2.912796000
C        1.622543000      1.260281000      0.898747000
C        0.852592000      3.506049000      2.427396000
C        1.537072000      1.188210000      2.292602000
C        1.342181000      2.493605000      0.287396000
C        0.956878000      3.599205000      1.039292000
C        1.152088000      2.298425000      3.048885000
H        1.783667000      0.264247000      2.816209000
H        1.430829000      2.594187000     -0.795364000
H        0.739887000      4.543941000      0.533298000
H        1.093316000      2.209006000      4.137068000
H        0.550301000      4.374109000      3.019563000
43
intermediate c
W       -2.934837000     -0.011558000      0.013476000
O       -1.577475000     -0.473604000      0.837409000
C        2.742229000      0.468104000      1.824066000
O        1.943535000      0.169284000      2.645281000
Cl      -3.582604000     -2.055113000     -0.861650000
Cl      -2.024661000      0.510208000     -2.055661000
Cl      -2.924098000      2.264120000      0.501255000
Cl      -4.547222000     -0.297008000      1.649832000
Cl       3.996271000      1.671315000      2.240950000
C        2.771193000      0.025735000      0.345262000
C        4.138027000     -0.540997000     -0.072537000
C        6.522932000     -1.784112000     -0.906519000
C        5.054322000     -1.033486000      0.861990000
C        4.423433000     -0.709334000     -1.434054000
C        5.605571000     -1.316819000     -1.848351000
C        6.238530000     -1.646175000      0.449246000
H        4.860499000     -0.947568000      1.934390000
H        3.706756000     -0.369573000     -2.186840000
H        5.807007000     -1.431920000     -2.916781000
H        6.940731000     -2.018399000      1.200034000
H        7.451581000     -2.261652000     -1.230204000
C        2.355915000      1.332093000     -0.370409000
C        1.508933000      3.767668000     -1.493564000
C        1.040527000      1.785610000     -0.200666000
C        3.250703000      2.137087000     -1.080093000
C        2.826578000      3.341307000     -1.644437000
C        0.615440000      2.987299000     -0.759738000
H        0.338405000      1.184816000      0.384941000
H        4.293891000      1.836188000     -1.192968000
H        3.540202000      3.952911000     -2.203057000
H       -0.418919000      3.312263000     -0.614251000
H        1.180548000      4.711134000     -1.937835000
C        1.763619000     -1.119850000      0.106715000
C        0.075999000     -3.311859000     -0.425281000
C        1.027894000     -1.188209000     -1.080937000
C        1.663050000     -2.185117000      1.011147000
C        0.820143000     -3.263815000      0.753683000
C        0.192658000     -2.273943000     -1.345852000
H        1.092291000     -0.382173000     -1.815967000
H        2.245711000     -2.182260000      1.934971000
H        0.749954000     -4.076488000      1.481911000
H       -0.377966000     -2.297472000     -2.278700000
H       -0.588027000     -4.156947000     -0.626719000
43
intermediate d
W        2.630523000     -0.057897000     -0.127846000
O        4.274689000     -0.018268000      0.098529000
C       -0.817301000      0.277576000     -0.775428000
O        0.258487000     -0.111515000     -0.404495000
Cl       2.330513000     -2.309142000     -0.592285000
Cl       2.578422000      0.365116000     -2.404431000
Cl       2.111826000      2.172228000      0.250886000
Cl       1.978774000     -0.497578000      2.063109000
Cl      -0.911683000      1.309985000     -2.168848000
C       -2.114617000      0.040209000      0.007136000
C       -3.294747000     -0.390677000     -0.876126000
C       -5.482496000     -1.386746000     -2.336504000
C       -3.101006000     -1.048742000     -2.094617000
C       -4.600592000     -0.266592000     -0.384968000
C       -5.684812000     -0.753388000     -1.110001000
C       -4.186481000     -1.538327000     -2.822104000
H       -2.096096000     -1.197011000     -2.499627000
H       -4.777542000      0.210944000      0.582592000
H       -6.695428000     -0.640160000     -0.708730000
H       -4.010414000     -2.044393000     -3.774914000
H       -6.333368000     -1.768785000     -2.906690000
C       -2.256639000      1.438273000      0.662609000
C       -2.313320000      4.014943000      1.778769000
C       -1.370588000      1.793385000      1.689971000
C       -3.142924000      2.404683000      0.175951000
C       -3.177752000      3.680002000      0.738348000
C       -1.402729000      3.069001000      2.248063000
H       -0.641577000      1.065303000      2.059278000
H       -3.813105000      2.170448000     -0.653296000
H       -3.885265000      4.418446000      0.352151000
H       -0.706248000      3.324094000      3.050922000
H       -2.342148000      5.015835000      2.217587000
C       -1.924100000     -1.091668000      1.037595000
C       -1.751228000     -3.236788000      2.848624000
C       -2.521857000     -1.012056000      2.299112000
C       -1.260944000     -2.274046000      0.686014000
C       -1.166116000     -3.332463000      1.586202000
C       -2.436097000     -2.075499000      3.197899000
H       -3.061760000     -0.109464000      2.595397000
H       -0.799226000     -2.383262000     -0.298697000
H       -0.631087000     -4.240171000      1.294240000
H       -2.909089000     -1.988716000      4.179764000
H       -1.677173000     -4.067281000      3.555801000
43
transition state 1
W        2.777461000      0.099377000     -0.031580000
O        4.221168000      0.501608000      0.701471000
C       -2.072687000     -0.033550000     -1.613758000
O       -2.009596000      0.024554000     -2.733437000
Cl       1.417258000      0.644187000      1.782598000
Cl       2.740118000     -2.126953000      0.648370000
Cl       3.726800000     -0.529580000     -2.064238000
Cl       2.338374000      2.224240000     -0.917676000
C       -2.648897000     -0.061517000     -0.242551000
C       -4.171648000     -0.193032000     -0.550796000
C       -6.922117000     -0.301749000     -1.043400000
C       -4.790294000      0.790212000     -1.334323000
C       -4.938422000     -1.225282000     -0.009014000
C       -6.312514000     -1.271572000     -0.253236000
C       -6.156295000      0.732087000     -1.585378000
H       -4.209139000      1.622375000     -1.744851000
H       -4.479513000     -1.991779000      0.616973000
H       -6.905594000     -2.079361000      0.182607000
H       -6.625535000      1.502995000     -2.201372000
H       -7.997162000     -0.346760000     -1.235478000
C       -2.356685000      1.300612000      0.422359000
C       -1.872491000      3.713193000      1.749964000
C       -1.259079000      2.086658000      0.070962000
C       -3.217910000      1.728538000      1.440032000
C       -2.969575000      2.925192000      2.104841000
C       -1.022958000      3.293135000      0.731587000
H       -0.555403000      1.762789000     -0.700305000
H       -4.085581000      1.124622000      1.718640000
H       -3.643525000      3.246981000      2.902797000
H       -0.156208000      3.894733000      0.444982000
H       -1.684210000      4.656264000      2.269584000
C       -2.062068000     -1.274422000      0.498827000
C       -0.972819000     -3.497075000      1.794940000
C       -1.527478000     -1.142875000      1.777394000
C       -2.055787000     -2.526175000     -0.129591000
C       -1.511470000     -3.631342000      0.513321000
C       -0.987912000     -2.256393000      2.424346000
H       -1.507959000     -0.171136000      2.272793000
H       -2.476298000     -2.649392000     -1.133679000
H       -1.503550000     -4.601096000      0.009728000
H       -0.563862000     -2.141205000      3.425063000
H       -0.539202000     -4.364217000      2.299832000
Cl       0.523490000     -0.562295000     -1.280455000
43
intermediate e
W       -2.836369000      0.094069000      0.020991000
O       -4.246195000      0.566247000     -0.747026000
C        2.273655000     -0.037041000      1.635158000
O        2.004793000     -0.034516000      2.720714000
Cl      -1.440569000      0.585143000     -1.793368000
Cl      -2.923316000     -2.130474000     -0.676041000
Cl      -3.904050000     -0.458739000      2.023231000
Cl      -2.338183000      2.224274000      0.887722000
C        2.817171000     -0.041151000      0.270712000
C        4.339830000     -0.235177000      0.517841000
C        7.095242000     -0.468314000      0.899826000
C        5.010804000      0.653105000      1.367590000
C        5.051793000     -1.235754000     -0.144278000
C        6.430267000     -1.342816000      0.044202000
C        6.382418000      0.531020000      1.563856000
H        4.470319000      1.462023000      1.871235000
H        4.543347000     -1.927424000     -0.817945000
H        6.983881000     -2.122303000     -0.484997000
H        6.896655000      1.225161000      2.232749000
H        8.173770000     -0.562620000      1.049380000
C        2.505934000      1.342628000     -0.342281000
C        1.925460000      3.774250000     -1.582667000
C        1.306524000      2.001622000     -0.063188000
C        3.417505000      1.901120000     -1.243228000
C        3.120393000      3.111032000     -1.865447000
C        1.022055000      3.219192000     -0.679695000
H        0.565923000      1.564179000      0.614323000
H        4.358249000      1.393311000     -1.468397000
H        3.832620000      3.538941000     -2.575413000
H        0.077298000      3.720651000     -0.453107000
H        1.700060000      4.726507000     -2.069695000
C        2.147931000     -1.222897000     -0.461452000
C        0.932253000     -3.374243000     -1.755683000
C        1.577606000     -1.043819000     -1.718540000
C        2.115023000     -2.482880000      0.148392000
C        1.505508000     -3.553494000     -0.495059000
C        0.976871000     -2.124343000     -2.366059000
H        1.582060000     -0.062434000     -2.195600000
H        2.569078000     -2.642802000      1.132542000
H        1.475488000     -4.531382000     -0.008578000
H        0.526762000     -1.975968000     -3.350774000
H        0.448920000     -4.214500000     -2.260834000
Cl      -0.694314000     -0.634235000      1.268002000
36
transition state 2
C       -0.007049000      0.002214000      0.286158000
C       -1.364603000     -0.558286000     -0.032280000
C       -3.854836000     -1.639969000     -0.700220000
C       -2.281704000      0.191072000     -0.781356000
C       -1.711260000     -1.856913000      0.382180000
C       -2.951012000     -2.389469000      0.057791000
C       -3.516809000     -0.356985000     -1.122295000
H       -2.026141000      1.195668000     -1.122806000
H       -1.009373000     -2.456247000      0.970777000
H       -3.214124000     -3.394859000      0.394222000
H       -4.218661000      0.228962000     -1.720027000
H       -4.828968000     -2.061928000     -0.960361000
C        0.186186000      1.477671000      0.051811000
C        0.439686000      4.201013000     -0.516079000
C        1.048013000      1.904494000     -0.962183000
C       -0.548791000      2.422773000      0.779205000
C       -0.416557000      3.777840000      0.503854000
C        1.164968000      3.265483000     -1.248072000
H        1.621652000      1.177631000     -1.541791000
H       -1.230349000      2.098902000      1.574442000
H       -0.982727000      4.507451000      1.087502000
H        1.837033000      3.591296000     -2.045418000
H        0.543655000      5.266967000     -0.733676000
C        1.188786000     -0.863098000     -0.004082000
C        3.468905000     -2.337206000     -0.660511000
C        2.421734000     -0.570520000      0.601715000
C        1.109963000     -1.895212000     -0.946193000
C        2.254049000     -2.621051000     -1.277732000
C        3.551991000     -1.310767000      0.285027000
H        2.495493000      0.243222000      1.332089000
H        0.165794000     -2.120036000     -1.445609000
H        2.187971000     -3.415964000     -2.024137000
H        4.503282000     -1.085320000      0.772249000
H        4.359808000     -2.916648000     -0.915571000
C       -0.042551000     -0.144055000      2.146784000
O       -0.129875000     -0.631658000      3.164624000
41
product f
W        2.389152000      0.009550000     -0.182703000
O        3.924459000      0.007627000      0.489990000
Cl       2.330994000     -2.303385000     -0.538553000
Cl       3.156835000      0.366384000     -2.358310000
Cl       2.045545000      2.312848000      0.096706000
Cl       1.292405000     -0.333131000      1.877748000
Cl       0.071960000      0.005719000     -1.235119000
C       -2.782986000     -0.011793000      0.368670000
C       -3.433542000     -0.513862000     -0.826774000
C       -4.686619000     -1.478195000     -3.132144000
C       -3.323780000      0.188694000     -2.047842000
C       -4.180481000     -1.711988000     -0.787286000
C       -4.813900000     -2.178967000     -1.930882000
C       -3.936494000     -0.300754000     -3.191975000
H       -2.700855000      1.084700000     -2.096574000
H       -4.297659000     -2.245648000      0.158749000
H       -5.410441000     -3.093023000     -1.888025000
H       -3.824272000      0.231034000     -4.139435000
H       -5.175226000     -1.856105000     -4.034253000
C       -2.696151000      1.416187000      0.594251000
C       -2.492363000      4.175643000      0.986390000
C       -1.566868000      1.964531000      1.243494000
C       -3.720896000      2.280565000      0.145166000
C       -3.623726000      3.647942000      0.357985000
C       -1.463496000      3.336717000      1.420720000
H       -0.749110000      1.306986000      1.547444000
H       -4.611916000      1.863927000     -0.330348000
H       -4.430052000      4.309065000      0.032590000
H       -0.571276000      3.756680000      1.890722000
H       -2.410969000      5.255502000      1.137201000
C       -2.240865000     -0.939727000      1.336617000
C       -1.180266000     -2.734832000      3.196312000
C       -2.262073000     -0.635944000      2.716413000
C       -1.669647000     -2.160237000      0.908730000
C       -1.132380000     -3.041400000      1.834023000
C       -1.749469000     -1.537991000      3.637594000
H       -2.727396000      0.291056000      3.059685000
H       -1.590466000     -2.368522000     -0.160313000
H       -0.661816000     -3.966844000      1.494547000
H       -1.792782000     -1.310679000      4.705108000
H       -0.764220000     -3.436781000      3.924194000
41
product g
W       -3.158268000     -0.047586000     -0.311796000
O       -4.353536000     -0.441137000     -1.386607000
Cl      -3.058329000     -2.049385000      0.839359000
Cl      -4.329267000      0.853835000      1.469831000
Cl      -2.765448000      2.143130000     -1.017436000
Cl      -1.225725000     -0.642571000     -1.429102000
Cl       4.213052000     -0.149278000      2.398855000
C        3.408371000     -0.021142000      0.750301000
C        4.504598000     -0.184529000     -0.310588000
C        6.424558000     -0.603659000     -2.323851000
C        5.481531000     -1.180543000     -0.174130000
C        4.503050000      0.593577000     -1.471957000
C        5.456162000      0.384683000     -2.471782000
C        6.432853000     -1.387464000     -1.168185000
H        5.497581000     -1.799176000      0.726514000
H        3.748903000      1.371619000     -1.610084000
H        5.436497000      1.005540000     -3.371709000
H        7.187933000     -2.167864000     -1.039473000
H        7.172939000     -0.764593000     -3.104661000
C        2.756316000      1.365230000      0.674374000
C        1.645101000      3.935116000      0.407621000
C        1.479264000      1.537488000      0.134258000
C        3.474340000      2.501558000      1.072943000
C        2.924806000      3.772917000      0.943601000
C        0.926814000      2.814410000      0.001990000
H        0.901420000      0.672134000     -0.197650000
H        4.475154000      2.384770000      1.496365000
H        3.500357000      4.645576000      1.264575000
H       -0.076285000      2.922781000     -0.420970000
H        1.211785000      4.934021000      0.307392000
C        2.372732000     -1.150973000      0.679736000
C        0.396393000     -3.149028000      0.557997000
C        2.282010000     -1.997521000     -0.427238000
C        1.451455000     -1.315096000      1.725612000
C        0.474305000     -2.301837000      1.666785000
C        1.300750000     -2.991839000     -0.485882000
H        2.978935000     -1.888890000     -1.260948000
H        1.509828000     -0.661381000      2.600134000
H       -0.235890000     -2.410856000      2.491161000
H        1.249640000     -3.644952000     -1.361418000
H       -0.373963000     -3.923747000      0.511286000
