2
H2
H        0.000000000      0.000000000      0.375260000
H        0.000000000      0.000000000     -0.375260000

34
PPh3
P        0.000147000     -0.000103000     -1.251107000
C       -1.129207000     -1.239567000     -0.416237000
C       -0.508733000      1.597479000     -0.415916000
C        1.638087000     -0.358286000     -0.415831000
C        2.472984000     -1.311150000     -1.041407000
C        3.724064000     -1.635758000     -0.495434000
C        4.167165000     -0.997805000      0.675236000
C        3.351248000     -0.039111000      1.297360000
C        2.093521000      0.278551000      0.757806000
H        2.139112000     -1.797967000     -1.965372000
H        4.357922000     -2.379396000     -0.990407000
H        5.147796000     -1.242459000      1.097046000
H        3.693549000      0.465047000      2.207814000
H        1.463094000      1.028265000      1.246792000
C       -0.099524000      2.796907000     -1.040647000
C       -0.443603000      4.042680000     -0.494538000
C       -1.218821000      4.107540000      0.675361000
C       -1.642663000      2.921683000      1.296569000
C       -1.289187000      1.673586000      0.756936000
H        0.489909000      2.751147000     -1.964034000
H       -0.115402000      4.963393000     -0.988845000
H       -1.497077000      5.079154000      1.097213000
H       -2.251373000      2.966151000      2.206386000
H       -1.624373000      0.752807000      1.245202000
C       -2.373358000     -1.483170000     -1.040056000
C       -3.280436000     -2.403927000     -0.494134000
C       -2.948505000     -3.109300000      0.674674000
C       -1.708859000     -2.885119000      1.294973000
C       -0.804408000     -1.955116000      0.755531000
H       -2.628884000     -0.948520000     -1.962564000
H       -4.242531000     -2.578682000     -0.987691000
H       -3.651064000     -3.835895000      1.096448000
H       -1.442609000     -3.435755000      2.203921000
H        0.161148000     -1.786438000      1.243232000

164
1b
Rh       1.214242000     -0.065347000      1.313954000
Ge       1.865567000      0.072636000     -1.371241000
Ge      -1.338191000      2.037042000     -0.488684000
Ge      -1.366112000     -1.940698000     -0.650030000
Ge       1.137202000      2.102262000      0.136576000
Ge      -1.270203000     -0.030102000      1.235908000
Ge       1.117953000     -2.098626000     -0.069586000
Ge      -2.248942000      0.119034000     -2.089821000
Ge       0.017446000     -1.199641000     -2.923680000
Ge       0.030394000      1.493429000     -2.812140000
P        1.362923000     -0.252054000      3.639036000
Si       4.226191000      0.075044000     -2.149455000
Si      -2.863817000     -3.929236000     -0.690886000
Si      -2.736662000      4.090633000     -0.320173000
Si      -2.141328000     -5.422566000     -2.428000000
Si      -5.130468000     -3.207013000     -1.008119000
Si      -2.623879000     -4.971258000      1.459010000
Si      -4.769170000      3.865893000     -1.577928000
Si       4.835467000      2.311721000     -2.783979000
Si       5.601120000     -0.669938000     -0.330025000
Si       4.399130000     -1.434411000     -4.011985000
Si      -3.195360000      4.353121000      2.022006000
Si      -1.410324000      5.924495000     -1.126856000
C       -0.153828000     -0.080043000      4.720043000
C        2.067325000     -1.886288000      4.222604000
C       -5.948366000      5.313034000     -1.139673000
H       -6.242449000      5.281920000     -0.076956000
H       -6.870063000      5.244805000     -1.745314000
H       -5.486810000      6.294999000     -1.334898000
C       -3.531860000     -3.949225000      2.800905000
H       -3.194009000     -2.898717000      2.792555000
H       -3.333695000     -4.371227000      3.802856000
H       -4.623318000     -3.953942000      2.642160000
C        5.403106000     -2.552913000     -0.049903000
H        4.342754000     -2.822886000      0.095747000
H        5.968177000     -2.865748000      0.846860000
H        5.785206000     -3.131432000     -0.907798000
C       -2.352879000     -0.932172000      5.361214000
H       -3.142431000     -1.682235000      5.248063000
C       -1.188949000     -1.032988000      4.585756000
H       -1.077913000     -1.865021000      3.881853000
C       -0.310825000      0.978235000      5.635896000
H        0.483366000      1.720798000      5.755958000
C       -2.003535000     -4.529757000     -4.110249000
H       -2.963145000     -4.077965000     -4.411071000
H       -1.700251000     -5.244582000     -4.896246000
H       -1.249860000     -3.724474000     -4.070891000
C       -5.430432000     -2.685123000     -2.822352000
H       -4.745163000     -1.872579000     -3.117835000
H       -6.465669000     -2.320877000     -2.949396000
H       -5.281362000     -3.529294000     -3.516419000
C        1.736676000     -2.440844000      5.477791000
H        1.013906000     -1.936489000      6.126448000
C        3.556826000      3.079121000     -3.977196000
H        3.471999000      2.496624000     -4.909431000
H        3.854909000      4.109140000     -4.243613000
H        2.554460000      3.119780000     -3.517939000
C       -4.411507000      3.916169000     -3.455480000
H       -3.977209000      4.882536000     -3.761784000
H       -5.346327000      3.769576000     -4.025724000
H       -3.708295000      3.117836000     -3.746271000
C        2.538424000      0.996184000      4.396346000
C        2.325095000     -3.645963000      5.896389000
H        2.056728000     -4.068577000      6.870524000
C       -5.664603000      2.227779000     -1.176068000
H       -5.044050000      1.363445000     -1.467778000
H       -6.616135000      2.168785000     -1.734499000
H       -5.891509000      2.137096000     -0.101260000
C        4.242949000      2.942841000      5.525469000
H        4.908197000      3.695638000      5.961304000
C       -2.505943000      0.130303000      6.268795000
H       -3.418002000      0.212692000      6.869073000
C        2.992981000     -2.558229000      3.397591000
H        3.238781000     -2.143154000      2.414260000
C       -6.331770000     -4.640196000     -0.583832000
H       -6.133247000     -5.535206000     -1.196503000
H       -7.374945000     -4.327044000     -0.769936000
H       -6.253384000     -4.931575000      0.477168000
C       -1.485214000      1.083125000      6.402303000
H       -1.595092000      1.912337000      7.109226000
C        3.299148000      0.697477000      5.546776000
H        3.234336000     -0.293910000      6.005561000
C       -5.531190000     -1.729758000      0.134885000
H       -5.408746000     -1.995271000      1.197879000
H       -6.573880000     -1.398540000     -0.018029000
H       -4.868131000     -0.874925000     -0.079418000
C        0.048458000      6.271267000      0.061853000
H       -0.305887000      6.594149000      1.055212000
H        0.691817000      7.071687000     -0.345528000
H        0.671200000      5.369964000      0.196917000
C        3.248175000     -4.306859000      5.070383000
H        3.701904000     -5.248390000      5.397182000
C       -0.704313000      5.562951000     -2.864402000
H       -0.068435000      4.661430000     -2.857428000
H       -0.091495000      6.413688000     -3.212808000
H       -1.507939000      5.397517000     -3.600889000
C       -0.786760000     -5.120904000      1.966277000
H       -0.210682000     -5.707268000      1.231319000
H       -0.699699000     -5.621691000      2.947316000
H       -0.312168000     -4.128078000      2.045946000
C       -3.406611000     -6.851041000     -2.613747000
H       -3.552121000     -7.398779000     -1.668194000
H       -3.052654000     -7.571367000     -3.373230000
H       -4.389743000     -6.474058000     -2.942429000
C       -3.836237000      6.124153000      2.380566000
H       -4.098121000      6.223963000      3.449386000
H       -4.735401000      6.361988000      1.788196000
H       -3.068896000      6.882549000      2.150861000
C       -0.436838000     -6.170984000     -1.988494000
H        0.312554000     -5.379822000     -1.817874000
H       -0.074568000     -6.810422000     -2.813295000
H       -0.490480000     -6.791885000     -1.078411000
C        3.607957000     -3.126681000     -3.611684000
H        4.076781000     -3.597304000     -2.731903000
H        3.722310000     -3.812331000     -4.470474000
H        2.529709000     -3.015447000     -3.405350000
C        6.532877000      2.288909000     -3.675408000
H        7.320346000      1.831176000     -3.054413000
H        6.845896000      3.321343000     -3.914276000
H        6.478697000      1.728045000     -4.623595000
C       -3.378334000     -6.732990000      1.437071000
H       -4.434502000     -6.721457000      1.120848000
H       -3.329900000     -7.181025000      2.445890000
H       -2.825650000     -7.394662000      0.749122000
C        2.644670000      2.276895000      3.816013000
H        2.076390000      2.505083000      2.906598000
C        3.487847000      3.246540000      4.381379000
H        3.560448000      4.236359000      3.918540000
C        3.581495000     -3.759675000      3.820588000
H        4.294237000     -4.271971000      3.166052000
C        7.448357000     -0.315702000     -0.700496000
H        7.775987000     -0.787045000     -1.641932000
H        8.079499000     -0.712118000      0.115245000
H        7.641646000      0.767386000     -0.777444000
C        4.976779000      3.431624000     -1.239719000
H        4.033002000      3.430851000     -0.667406000
H        5.195788000      4.472100000     -1.539837000
H        5.783669000      3.095517000     -0.567006000
C        4.148123000      1.666701000      6.104387000
H        4.738391000      1.420613000      6.993521000
C       -2.486300000      7.507467000     -1.240343000
H       -3.290432000      7.390941000     -1.986216000
H       -1.863413000      8.365970000     -1.549966000
H       -2.953583000      7.758177000     -0.273808000
C       -4.520416000      3.100733000      2.598912000
H       -4.205027000      2.065582000      2.385469000
H       -5.488726000      3.274473000      2.100345000
H       -4.680017000      3.189140000      3.688487000
C        5.124476000      0.242042000      1.277932000
H        5.311802000      1.325690000      1.197639000
H        5.701219000     -0.146036000      2.136660000
H        4.046912000      0.111315000      1.494573000
C        3.539890000     -0.708616000     -5.557782000
H        2.476378000     -0.495822000     -5.356502000
H        3.590343000     -1.427343000     -6.395323000
H        4.019318000      0.228442000     -5.887217000
C       -1.611104000      4.069136000      3.053187000
H       -1.824876000      4.206043000      4.128298000
H       -0.811027000      4.772388000      2.768488000
H       -1.232258000      3.043064000      2.909245000
C        6.249849000     -1.723932000     -4.420883000
H        6.776000000     -0.780505000     -4.641103000
H        6.341252000     -2.378021000     -5.306719000
H        6.773422000     -2.217082000     -3.584579000

164
1b_iso_ts
Rh      -0.876351000      0.097610000      1.407162000
Ge      -1.854793000      0.431844000     -1.322834000
Ge       0.931195000     -2.123957000     -0.720968000
Ge       1.658697000      1.767966000     -0.507556000
Ge      -1.520745000     -1.805606000      0.006875000
Ge       1.534109000     -0.315788000      1.149826000
Ge      -0.776193000      2.250797000      0.207117000
Ge       2.180871000     -0.258851000     -2.180915000
Ge       0.180383000      1.519143000     -2.790900000
Ge      -0.311261000     -1.123917000     -2.949987000
P       -1.169882000     -0.028897000      3.707506000
Si      -4.205191000      0.914827000     -2.001233000
Si       3.465755000      3.487007000     -0.397117000
Si       1.910608000     -4.417491000     -0.790338000
Si       3.399272000      4.817382000     -2.397615000
Si       5.573869000      2.353535000     -0.185635000
Si       3.028935000      4.826187000      1.548259000
Si       4.133582000     -4.327851000     -1.688848000
Si      -5.389325000     -1.171928000     -2.137077000
Si      -5.222230000      2.374277000     -0.386303000
Si      -4.157478000      1.976941000     -4.160025000
Si       1.942211000     -5.175606000      1.487371000
Si       0.467179000     -5.808512000     -2.113474000
C       -0.251747000     -1.322025000      4.704157000
C       -0.799731000      1.539242000      4.659070000
C        5.021367000     -5.996503000     -1.365603000
H        5.136361000     -6.188209000     -0.285423000
H        6.031221000     -5.981156000     -1.813789000
H        4.469983000     -6.845257000     -1.803132000
C        3.263531000      3.780763000      3.132541000
H        2.609829000      2.892634000      3.116315000
H        3.006790000      4.374433000      4.027867000
H        4.305821000      3.436639000      3.240207000
C       -4.539265000      4.153275000     -0.551413000
H       -3.441983000      4.167613000     -0.435125000
H       -4.973385000      4.800010000      0.232342000
H       -4.786200000      4.596315000     -1.530635000
C        1.885654000     -2.269166000      5.413713000
H        2.979310000     -2.269426000      5.364504000
C        1.158780000     -1.343804000      4.651023000
H        1.691571000     -0.635736000      4.005489000
C       -0.920833000     -2.252825000      5.524870000
H       -2.012879000     -2.246932000      5.583050000
C        3.443373000      3.733275000     -3.969698000
H        4.334482000      3.084921000     -3.995918000
H        3.458550000      4.374037000     -4.869716000
H        2.552409000      3.085146000     -4.028428000
C        6.095370000      1.580040000     -1.854429000
H        5.321306000      0.890973000     -2.233088000
H        7.032885000      1.008184000     -1.733908000
H        6.268201000      2.353804000     -2.621139000
C       -0.271245000      1.514198000      5.967084000
H       -0.029017000      0.559124000      6.442463000
C       -4.384422000     -2.480390000     -3.100713000
H       -4.178645000     -2.153831000     -4.133430000
H       -4.942139000     -3.432988000     -3.146947000
H       -3.415355000     -2.674255000     -2.610571000
C        4.095149000     -4.014149000     -3.574438000
H        3.603322000     -4.840116000     -4.115041000
H        5.123610000     -3.918375000     -3.966407000
H        3.554486000     -3.081668000     -3.808626000
C       -2.952625000     -0.372098000      4.167215000
C       -0.053970000      2.714155000      6.665067000
H        0.361287000      2.681721000      7.677969000
C        5.147754000     -2.936195000     -0.861729000
H        4.689535000     -1.951861000     -1.057766000
H        6.175801000     -2.920658000     -1.265948000
H        5.210186000     -3.071246000      0.230407000
C       -5.622561000     -0.998374000      4.836696000
H       -6.659782000     -1.237159000      5.094320000
C        1.212433000     -3.197220000      6.227144000
H        1.779940000     -3.923937000      6.817884000
C       -1.108422000      2.781180000      4.066035000
H       -1.505343000      2.806477000      3.044349000
C        6.933666000      3.594036000      0.352429000
H        7.009650000      4.447559000     -0.341443000
H        7.915920000      3.088519000      0.376662000
H        6.737229000      3.993014000      1.361771000
C       -0.189644000     -3.188670000      6.276925000
H       -0.722992000     -3.908263000      6.907117000
C       -3.577606000      0.254074000      5.266022000
H       -3.027240000      0.984197000      5.867147000
C        5.484039000      0.970238000      1.129471000
H        5.222404000      1.374053000      2.121704000
H        6.459732000      0.458860000      1.213450000
H        4.723774000      0.216711000      0.862785000
C       -1.217684000     -6.033397000     -1.235636000
H       -1.105832000     -6.563979000     -0.275118000
H       -1.906153000     -6.620605000     -1.869348000
H       -1.691167000     -5.057663000     -1.031687000
C       -0.367432000      3.946136000      6.069866000
H       -0.195540000      4.879710000      6.615820000
C        0.160179000     -5.065247000     -3.845745000
H       -0.320716000     -4.074568000     -3.775617000
H       -0.501658000     -5.727449000     -4.432431000
H        1.101761000     -4.940903000     -4.405763000
C        1.245633000      5.516251000      1.542031000
H        1.055555000      6.147818000      0.658657000
H        1.074215000      6.129218000      2.445226000
H        0.505484000      4.697857000      1.536275000
C        4.924083000      5.979382000     -2.436431000
H        4.977809000      6.619079000     -1.540231000
H        4.873919000      6.638166000     -3.322100000
H        5.863380000      5.404497000     -2.499203000
C        2.179239000     -7.076816000      1.555473000
H        2.257434000     -7.411634000      2.605592000
H        3.094509000     -7.395263000      1.029483000
H        1.324355000     -7.603181000      1.098645000
C        1.814040000      5.885764000     -2.442824000
H        0.910778000      5.257708000     -2.365051000
H        1.757974000      6.445131000     -3.393817000
H        1.793892000      6.618025000     -1.618433000
C       -2.996002000      3.493042000     -4.191193000
H       -3.283964000      4.244740000     -3.438100000
H       -3.031891000      3.972718000     -5.185942000
H       -1.951357000      3.196827000     -3.993381000
C       -7.061703000     -0.924825000     -3.041333000
H       -7.680996000     -0.150208000     -2.559753000
H       -7.635084000     -1.869380000     -3.036497000
H       -6.908265000     -0.632198000     -4.093579000
C        4.228511000      6.320207000      1.617410000
H        5.284142000      6.003905000      1.594313000
H        4.065019000      6.891074000      2.549286000
H        4.062032000      7.006994000      0.770480000
C       -3.679909000     -1.310740000      3.405149000
H       -3.205347000     -1.780632000      2.535501000
C       -5.004699000     -1.627481000      3.742991000
H       -5.556462000     -2.356414000      3.140476000
C       -0.897939000      3.976658000      4.769361000
H       -1.139712000      4.932781000      4.293918000
C       -7.117819000      2.429224000     -0.670159000
H       -7.372120000      2.752895000     -1.693016000
H       -7.583204000      3.140383000      0.036032000
H       -7.578081000      1.440981000     -0.502368000
C       -5.751624000     -1.855445000     -0.386448000
H       -4.812766000     -1.996188000      0.175868000
H       -6.261469000     -2.833255000     -0.455326000
H       -6.397651000     -1.172303000      0.189966000
C       -4.907641000     -0.056761000      5.593929000
H       -5.383980000      0.440179000      6.445805000
C        1.268635000     -7.534911000     -2.345115000
H        2.210535000     -7.464680000     -2.914745000
H        0.584565000     -8.195018000     -2.908367000
H        1.490896000     -8.019799000     -1.380461000
C        3.383999000     -4.357999000      2.442980000
H        3.322431000     -3.258269000      2.382658000
H        4.363772000     -4.670057000      2.043930000
H        3.343756000     -4.643446000      3.509250000
C       -4.899316000      1.767283000      1.393315000
H       -5.349039000      0.778022000      1.577241000
H       -5.325877000      2.478719000      2.123424000
H       -3.816242000      1.680472000      1.586364000
C       -3.589918000      0.744056000     -5.506616000
H       -2.592645000      0.333449000     -5.274640000
H       -3.530382000      1.250033000     -6.486906000
H       -4.291822000     -0.101027000     -5.604894000
C        0.303720000     -4.744659000      2.369695000
H        0.329183000     -5.091495000      3.417969000
H       -0.559561000     -5.215457000      1.870236000
H        0.139061000     -3.654135000      2.379600000
C       -5.923143000      2.585944000     -4.594785000
H       -6.662933000      1.769328000     -4.568615000
H       -5.928631000      3.016746000     -5.612347000
H       -6.259102000      3.371625000     -3.897232000

164
1b_C3v
Rh      -0.066284005      0.017553001      1.514104107
Ge       1.187231087     -1.864717134     -0.877689062
Ge       1.076411079      1.966175140     -0.852782059
Ge      -2.182813156     -0.018258001     -0.937131066
Ge       2.200895159      0.082908006      0.578190043
Ge      -1.187764085      1.941739142      0.483091035
Ge      -1.063747079     -1.953504139      0.446898032
Ge      -0.733696053      1.377058100     -2.774900198
Ge      -0.697853053     -1.336307097     -2.777602198
Ge       1.640884117      0.061465004     -2.715260197
P       -0.120060009     -0.055435004      3.809134273
Si       2.523626181     -3.971281284     -1.071980077
Si      -4.669298334     -0.146251010     -1.190847088
Si       2.265146162      4.159664299     -1.018052073
Si      -5.329611362     -2.437709175     -0.900019066
Si      -5.267155381      0.601544042     -3.397943246
Si      -5.679992425      1.261222090      0.472209034
Si       0.982850070      5.589329386     -2.461416178
Si       4.822969349     -3.402774243     -0.673506047
Si       1.741305126     -5.539281390      0.570501039
Si       2.260314165     -4.867167349     -3.288568236
Si       2.365796172      5.085956365      1.194726084
Si       4.480070323      3.791582273     -1.872392136
C        0.233096017      1.559963110      4.689265340
C       -1.749737126     -0.563186042      4.583436330
C        1.608678114      7.393741518     -2.289262166
H        1.455470103      7.777114560     -1.266446090
H        1.056041078      8.053569561     -2.982125215
H        2.682401195      7.478606520     -2.525383182
C       -5.477129416      3.106671224      0.011621001
H       -4.412956318      3.368684242     -0.113715008
H       -5.892359404      3.745538270      0.811782057
H       -6.003342426      3.354495243     -0.925281068
C        0.059932004     -6.289674467      0.051166004
H       -0.693708050     -5.500109414     -0.108222008
H       -0.315636023     -6.962531488      0.843036059
H        0.143156010     -6.876529496     -0.878816061
C       -0.268975019      3.937007283      4.939855358
H       -0.811256060      4.826515349      4.603472330
C       -0.450358032      2.719930197      4.266872308
H       -1.122898083      2.666355191      3.402645245
C        1.115846082      1.644279117      5.785786440
H        1.649268121      0.753414055      6.129622427
C       -4.221039303     -3.616778258     -1.915351137
H       -4.266996305     -3.390457246     -2.993306217
H       -4.543156326     -4.663670338     -1.770622127
H       -3.166902226     -3.536608255     -1.599880114
C       -4.700401341     -0.666461047     -4.712046341
H       -3.611924258     -0.837758061     -4.657488336
H       -4.936717353     -0.296920021     -5.725996396
H       -5.204889375     -1.638462120     -4.580784332
C       -2.250939160      0.058006004      5.747220425
H       -1.703709125      0.887022066      6.205359439
C        5.337234372     -1.852421135     -1.664496122
H        5.210859373     -2.003447147     -2.749208198
H        6.397956462     -1.610070115     -1.472867107
H        4.728812338     -0.979383070     -1.373510099
C        1.161303085      5.060193365     -4.290003307
H        2.202249159      5.155382372     -4.641528334
H        0.527410038      5.696254412     -4.933578353
H        0.846189061      4.012806288     -4.432946316
C        1.087554081     -1.227773087      4.632239331
C       -3.451154246     -0.386770028      6.326565477
H       -3.831167277      0.107484008      7.227038514
C       -0.869925063      5.547612386     -1.997140142
H       -1.279833095      4.530889326     -2.121580152
H       -1.443140104      6.228674459     -2.651484189
H       -1.035586075      5.855727427     -0.951780068
C        2.992142218     -2.895611207      5.884679402
H        3.729144269     -3.545598256      6.367911471
C        0.614900042      4.015943288      6.029858439
H        0.763166056      4.968238357      6.549830491
C       -2.469859180     -1.633859120      4.014673289
H       -2.095928153     -2.109299149      3.099997225
C       -7.173681519      0.778767053     -3.505506253
H       -7.692465568     -0.160489012     -3.253428236
H       -7.465137531      1.062913074     -4.532817325
H       -7.541675558      1.564050115     -2.823955204
C        1.309062094      2.869608204      6.446476459
H        2.001337142      2.922490209      7.293509526
C        0.718805053     -2.033553146      5.729935433
H       -0.307813022     -2.009959144      6.106873414
C       -4.500190325      2.299833164     -3.815861275
H       -4.813198345      3.076579221     -3.098994222
H       -4.817204349      2.617457187     -4.825533350
H       -3.397656247      2.252332161     -3.803531276
C        5.528173377      2.823182203     -0.598836041
H        5.660898387      3.394849242      0.335003024
H        6.530650462      2.609314186     -1.010830074
H        5.052512363      1.861057133     -0.342869025
C       -4.157953300     -1.457938107      5.758095388
H       -5.093909365     -1.801393128      6.211096461
C        4.459818323      2.817984201     -3.515321253
H        3.989815288      1.827555133     -3.389405246
H        5.492266372      2.664434193     -3.877666278
H        3.900293283      3.356316243     -4.298036307
C       -4.891139353      0.985670071      2.188899155
H       -4.990651357     -0.058168004      2.528266182
H       -5.374540363      1.637765120      2.938674212
H       -3.814958276      1.227669087      2.167978154
C       -7.142537533     -2.679086191     -1.474809108
H       -7.833409547     -1.997130146     -0.952142068
H       -7.468651532     -3.715012268     -1.271401089
H       -7.245428534     -2.502500182     -2.558627182
C        3.629657263      6.526247495      1.256487091
H        3.613244259      6.999262528      2.255018164
H        3.402523244      7.304575522      0.509210037
H        4.656279335      6.167540464      1.073000076
C       -5.214476374     -2.944057214      0.942368069
H       -4.186967300     -2.800857199      1.317997093
H       -5.479054404     -4.009922288      1.063395075
H       -5.896757449     -2.348167166      1.571416114
C        0.422408030     -5.058547365     -3.770225272
H       -0.117741009     -5.712659436     -3.066249221
H        0.341467025     -5.500317381     -4.779722343
H       -0.089133007     -4.080713292     -3.783546272
C        5.965397453     -4.850873352     -1.195646085
H        5.693177405     -5.791458426     -0.689025048
H        7.014099494     -4.616962334     -0.938028069
H        5.918675442     -5.024779363     -2.283756167
C       -7.553290523      0.873195061      0.601101042
H       -8.065614588      0.996477072     -0.367420027
H       -8.030894580      1.556301113      1.326540094
H       -7.727678557     -0.159218011      0.948127068
C        2.418518175     -1.270344089      4.167191301
H        2.707759194     -0.661437048      3.302338237
C        3.366839245     -2.092511149      4.794250344
H        4.395335319     -2.113845152      4.419387319
C       -3.662379261     -2.083270148      4.601706333
H       -4.209607302     -2.913982209      4.144278296
C        3.009330217     -6.965963520      0.752449053
H        3.197886231     -7.472134524     -0.208769015
H        2.629990189     -7.720799570      1.464677105
H        3.975420286     -6.597807500      1.136965080
C        5.113009367     -3.052130221      1.185971084
H        4.442980321     -2.249383162      1.538283110
H        6.155617465     -2.728695198      1.356506100
H        4.928151354     -3.948245283      1.801860127
C        1.667518121     -2.865801208      6.347519467
H        1.366423098     -3.490446250      7.195263537
C        5.329280362      5.478702395     -2.204089156
H        4.800750344      6.044799441     -2.989487214
H        6.365765446      5.314259401     -2.550036185
H        5.369100368      6.108510424     -1.300403093
C        0.657480046      5.782195390      1.703204120
H       -0.122946009      5.004911361      1.640808116
H        0.355901025      6.622544472      1.055573074
H        0.692526048      6.150215465      2.744075200
C        1.521636109     -4.710080336      2.275795166
H        2.462483179     -4.273737308      2.648433191
H        1.170087083     -5.450916409      3.016398216
H        0.775922054     -3.898807279      2.223889159
C        3.117309227     -3.741293268     -4.574530330
H        2.714186195     -2.715005197     -4.537857325
H        2.955070213     -4.134569296     -5.594101401
H        4.205440301     -3.685784263     -4.403197316
C        2.902909206      3.762367271      2.461559177
H        2.915518209      4.185498299      3.481593252
H        3.911293280      3.378528241      2.233060161
H        2.205269158      2.908278207      2.457897176
C        3.070099223     -6.604197474     -3.364818243
H        4.131543296     -6.580444453     -3.068532218
H        3.013882216     -6.997355479     -4.396012316
H        2.548802186     -7.318759536     -2.705737197

164
1b_eta1
C       -5.707761000      0.527695000      1.865965000
C       -4.898221000     -0.018301000      2.917375000
C       -5.324607000     -1.206762000      3.577662000
C       -6.523646000     -1.820568000      3.213440000
C       -7.317499000     -1.285662000      2.170722000
C       -6.916014000     -0.122178000      1.509604000
P       -3.201926000      0.697070000      3.041739000
C       -3.332666000      2.473561000      3.549006000
C       -4.487788000      2.967748000      4.192249000
C       -4.550759000      4.314858000      4.584656000
C       -3.463370000      5.170531000      4.345856000
C       -2.311316000      4.680653000      3.707046000
C       -2.246189000      3.339069000      3.301666000
C       -2.318157000     -0.117956000      4.451168000
C       -2.219310000      0.488327000      5.721325000
C       -1.582173000     -0.189768000      6.772202000
C       -1.040977000     -1.469100000      6.563192000
C       -1.133106000     -2.072719000      5.297922000
C       -1.764611000     -1.398192000      4.241988000
Rh      -3.439625000     -0.199633000      1.053848000
Ge      -1.233337000      0.003247000      0.081564000
Ge       0.932261000      1.331144000      0.976918000
Ge       2.858744000     -0.380368000      0.439530000
Ge       2.526379000      1.088190000     -1.708680000
Ge      -0.073202000      1.624514000     -1.604399000
Ge       0.737733000     -0.281252000     -3.289677000
Ge      -0.318871000     -1.875058000     -1.459764000
Ge       2.306687000     -1.876634000     -1.658928000
Ge       0.671702000     -1.634491000      1.084271000
Si       5.055570000     -0.483255000      1.549584000
Si       6.573488000     -1.482345000     -0.022574000
C        8.374634000     -1.230363000      0.583865000
Si       4.808007000     -1.837887000      3.515288000
C        3.910177000     -3.476402000      3.116633000
Si       5.713083000      1.760916000      2.095447000
C        6.173997000      2.723653000      0.509911000
C        3.803934000     -0.907304000      4.850913000
C        6.537953000     -2.250922000      4.230488000
Si      -1.673220000     -3.892559000     -1.867641000
Si      -0.969199000     -4.892757000     -3.934407000
C        0.703731000     -5.783211000     -3.680395000
Si      -1.540263000     -5.456179000     -0.053990000
C       -2.344731000     -7.127818000     -0.538442000
Si      -3.893661000     -3.014297000     -2.073189000
C       -5.204971000     -4.404133000     -1.921617000
C       -2.463602000     -4.768769000      1.474759000
C        0.282265000     -5.775192000      0.417992000
Si      -0.518286000      3.999224000     -2.203368000
Si       0.716008000      5.557731000     -0.858974000
C        0.573786000      7.325908000     -1.588942000
Si       0.124247000      4.231269000     -4.512595000
C        2.028378000      4.267522000     -4.684990000
Si      -2.890937000      4.314634000     -2.005488000
C       -3.549275000      3.719120000     -0.314497000
C       -0.554351000      2.809849000     -5.593444000
C       -0.574589000      5.877953000     -5.206058000
C       -4.318179000     -1.746402000     -0.671972000
C       -4.150720000     -2.110597000     -3.737499000
C       -2.269265000     -6.177897000     -4.512721000
C       -0.763122000     -3.586785000     -5.312174000
C       -3.333868000      6.171587000     -2.189578000
C       -3.808864000      3.336549000     -3.370999000
C        2.566586000      5.093606000     -0.779174000
C        0.038112000      5.593968000      0.930228000
C        7.242167000      1.719303000      3.251410000
C        4.309546000      2.694245000      2.994884000
C        6.241061000     -3.358401000     -0.181555000
C        6.398229000     -0.685379000     -1.749417000
H       -3.392151000     -1.322552000     -3.878049000
H       -5.149038000     -1.638831000     -3.773191000
H       -4.076564000     -2.809723000     -4.587488000
H       -5.041444000     -5.187577000     -2.680625000
H       -6.221546000     -3.996660000     -2.066638000
H       -5.169668000     -4.883470000     -0.928832000
H       -3.836844000     -2.103012000      0.281317000
H       -5.408949000     -1.690005000     -0.524940000
H       -3.935426000     -0.742218000     -0.991631000
H       -1.711073000     -3.065620000     -5.524625000
H       -0.422359000     -4.070885000     -6.245072000
H       -0.018290000     -2.823483000     -5.029992000
H        1.470409000     -5.083201000     -3.307598000
H        1.062417000     -6.204420000     -4.636618000
H        0.617573000     -6.611632000     -2.957323000
H       -2.446808000     -6.953873000     -3.749901000
H       -1.920867000     -6.680060000     -5.433210000
H       -3.236280000     -5.697774000     -4.739543000
H        0.848225000     -6.205410000     -0.424754000
H        0.344444000     -6.478318000      1.267813000
H        0.778528000     -4.834307000      0.710589000
H       -3.395794000     -7.002544000     -0.847462000
H       -2.324675000     -7.821578000      0.321396000
H       -1.801416000     -7.608748000     -1.369116000
H       -2.070971000     -3.775060000      1.749594000
H       -2.337075000     -5.443349000      2.340632000
H       -3.544557000     -4.664682000      1.279903000
H       -3.579640000      3.726240000     -4.376856000
H       -4.901426000      3.408443000     -3.221615000
H       -3.530276000      2.269669000     -3.347457000
H       -3.362111000      2.639242000     -0.165099000
H       -4.640358000      3.892153000     -0.260724000
H       -3.078297000      4.259819000      0.523023000
H       -2.905335000      6.767706000     -1.366299000
H       -4.430548000      6.304841000     -2.164743000
H       -2.962824000      6.590355000     -3.139524000
H       -1.019948000      5.903252000      0.958170000
H        0.621773000      6.300970000      1.547150000
H        0.118333000      4.591883000      1.385413000
H        1.048067000      7.386802000     -2.582847000
H        1.085333000      8.049487000     -0.928742000
H       -0.476079000      7.645739000     -1.694127000
H        2.696970000      4.083021000     -0.356479000
H        3.113888000      5.809907000     -0.140385000
H        3.030871000      5.100586000     -1.778868000
H       -1.677567000      5.873251000     -5.215895000
H       -0.230790000      6.021273000     -6.246416000
H       -0.244077000      6.749437000     -4.617346000
H        2.463697000      5.150399000     -4.187420000
H        2.313620000      4.305563000     -5.751656000
H        2.485579000      3.366713000     -4.241485000
H       -1.654982000      2.759082000     -5.558426000
H       -0.161225000      1.834085000     -5.260310000
H       -0.251254000      2.960784000     -6.645222000
H        3.405199000      2.749335000      2.365187000
H        4.627399000      3.725348000      3.232420000
H        4.030853000      2.196098000      3.938201000
H        7.041715000      2.271796000      0.000712000
H        6.433898000      3.768403000      0.757771000
H        5.332298000      2.741870000     -0.202729000
H        7.003195000      1.242997000      4.217218000
H        7.585648000      2.748450000      3.460586000
H        8.083016000      1.167419000      2.799678000
H        5.384436000     -0.845486000     -2.154537000
H        7.121130000     -1.136517000     -2.452652000
H        6.581739000      0.401196000     -1.719450000
H        8.643314000     -0.160912000      0.611228000
H        9.078511000     -1.735817000     -0.101613000
H        8.529385000     -1.645312000      1.593758000
H        6.418664000     -3.886344000      0.770404000
H        6.908751000     -3.799868000     -0.943028000
H        5.199787000     -3.548603000     -0.491943000
H        7.131955000     -2.852145000      3.521748000
H        6.434788000     -2.835223000      5.162561000
H        7.111810000     -1.338900000      4.464386000
H        2.896095000     -3.280050000      2.728509000
H        3.816474000     -4.092964000      4.028657000
H        4.452505000     -4.065544000      2.359113000
H        4.319946000      0.010502000      5.179098000
H        3.660342000     -1.549558000      5.738382000
H        2.808253000     -0.622230000      4.472306000
H       -5.332328000      2.299319000      4.388371000
H       -1.353416000      2.963336000      2.787123000
H       -5.450526000      4.693037000      5.081407000
H       -1.463464000      5.343998000      3.509748000
H       -3.514013000      6.219884000      4.654591000
H       -4.703524000     -1.630538000      4.373265000
H       -5.480098000      1.513668000      1.446346000
H       -6.850856000     -2.724392000      3.738145000
H       -7.539805000      0.308014000      0.718746000
H       -8.256018000     -1.777486000      1.894574000
H       -2.636900000      1.485984000      5.888258000
H       -1.822674000     -1.846093000      3.243272000
H       -1.506535000      0.285439000      7.755854000
H       -0.701841000     -3.064098000      5.125961000
H       -0.540173000     -1.992079000      7.384702000

166
1b_H2_eta1
Ge       0.656817000     -0.012226000     -0.165290000
Ge      -0.485472000     -1.790930000      1.321493000
Ge      -0.469308000      1.780236000      1.317410000
Ge      -1.267865000      1.477918000     -1.290132000
Ge      -1.280272000     -1.488680000     -1.284984000
Ge      -1.420796000      0.000859000      3.064910000
Ge      -3.076191000      1.479682000      1.418486000
Ge      -3.362398000      0.003194000     -0.743912000
Ge      -3.087583000     -1.468172000      1.425136000
Si       0.609978000     -3.949476000      1.799879000
Si       0.629384000      3.938669000      1.792445000
Si      -5.475361000      0.003732000     -2.011279000
Si       2.863621000     -3.337790000      2.346412000
Si      -0.487934000     -4.921861000      3.701981000
Si       0.558721000     -5.415548000     -0.098113000
Si       2.885368000      3.332916000      2.340073000
Si       0.535599000      5.413438000     -0.097450000
Si      -0.453521000      4.900505000      3.710182000
Si      -5.839548000      2.243015000     -2.799232000
Si      -7.196210000     -0.672240000     -0.475955000
Si      -5.236948000     -1.559484000     -3.817802000
C        2.936501000     -2.391818000      4.005899000
H        2.261274000     -1.519891000      3.991994000
H        3.962167000     -2.032010000      4.203413000
H        2.637511000     -3.038048000      4.848269000
C        4.003648000     -4.874518000      2.461307000
H        3.625591000     -5.598929000      3.202056000
H        5.023046000     -4.576500000      2.764882000
H        4.078509000     -5.392240000      1.490271000
C        3.638811000     -2.195205000      1.000473000
H        3.611799000     -2.683623000      0.013330000
H        4.684531000     -1.955117000      1.253459000
H        3.031370000     -1.252491000      0.980289000
C       -0.770330000     -3.625854000      5.076202000
H        0.179284000     -3.194660000      5.433420000
H       -1.279843000     -4.092818000      5.938274000
H       -1.400035000     -2.795066000      4.715522000
C       -2.185036000     -5.634778000      3.185705000
H       -2.814716000     -4.855623000      2.723880000
H       -2.719380000     -6.024800000      4.070488000
H       -2.078410000     -6.461638000      2.463785000
C        0.582855000     -6.339949000      4.422240000
H        0.802778000     -7.113114000      3.667514000
H        0.052704000     -6.825722000      5.261158000
H        1.543818000     -5.960218000      4.808731000
C       -1.217545000     -5.612253000     -0.769799000
H       -1.897198000     -6.025033000     -0.006319000
H       -1.223756000     -6.293205000     -1.639711000
H       -1.623674000     -4.638884000     -1.092661000
C        1.211930000     -7.150979000      0.391459000
H        2.228936000     -7.104436000      0.814996000
H        1.243805000     -7.808157000     -0.496299000
H        0.555728000     -7.629026000      1.138114000
C        1.670678000     -4.729373000     -1.497980000
H        1.370653000     -3.701974000     -1.766343000
H        1.583404000     -5.360634000     -2.400519000
H        2.731703000     -4.713966000     -1.195233000
C        2.947168000      2.386817000      4.000249000
H        2.641412000      3.032457000      4.840560000
H        3.971868000      2.028365000      4.205588000
H        2.273386000      1.513856000      3.981625000
C        3.679489000      2.183402000      1.009154000
H        3.022070000      1.279363000      0.916768000
H        4.685920000      1.875897000      1.340956000
H        3.762992000      2.691699000      0.036211000
C        4.025740000      4.868679000      2.462385000
H        4.106628000      5.386131000      1.491789000
H        5.043355000      4.570917000      2.772663000
H        3.643569000      5.592942000      3.201082000
C        1.585361000      4.722004000     -1.539942000
H        2.653075000      4.663219000     -1.268924000
H        1.491407000      5.373958000     -2.427187000
H        1.243389000      3.711011000     -1.819831000
C        1.222672000      7.139906000      0.377035000
H        0.602481000      7.617463000      1.154122000
H        1.223266000      7.803895000     -0.506223000
H        2.255942000      7.081440000      0.757627000
C       -1.262736000      5.625585000     -0.702933000
H       -1.692870000      4.651740000     -0.991372000
H       -1.293055000      6.290071000     -1.584947000
H       -1.907019000      6.061787000      0.077849000
C        0.624179000      6.312753000      4.432125000
H        1.586190000      5.929746000      4.812637000
H        0.098667000      6.795458000      5.275727000
H        0.842018000      7.089355000      3.680244000
C       -2.152879000      5.621870000      3.212881000
H       -2.049231000      6.464240000      2.508719000
H       -2.684374000      5.992568000      4.107642000
H       -2.783773000      4.852363000      2.736816000
C       -0.731437000      3.598329000      5.079494000
H        0.218079000      3.160006000      5.427982000
H       -1.368296000      2.772830000      4.719206000
H       -1.232425000      4.063877000      5.947329000
C       -4.304471000      2.912486000     -3.719006000
H       -3.417977000      2.913345000     -3.062177000
H       -4.483749000      3.949325000     -4.055798000
H       -4.063672000      2.302178000     -4.605168000
C       -6.227659000      3.402504000     -1.329058000
H       -7.177631000      3.129096000     -0.839922000
H       -6.314574000      4.447790000     -1.675909000
H       -5.429591000      3.359636000     -0.568707000
C       -7.321511000      2.275318000     -4.015049000
H       -7.109449000      1.681541000     -4.920166000
H       -7.526060000      3.313027000     -4.334639000
H       -8.240121000      1.875352000     -3.554970000
C       -7.068163000      0.288356000      1.170308000
H       -6.105335000      0.088445000      1.670651000
H       -7.878481000     -0.019690000      1.855291000
H       -7.146451000      1.376887000      1.014773000
C       -8.916340000     -0.322099000     -1.246809000
H       -9.075125000      0.758472000     -1.401013000
H       -9.713135000     -0.685751000     -0.573208000
H       -9.040398000     -0.825566000     -2.219986000
C       -7.070600000     -2.542181000     -0.097523000
H       -7.238864000     -3.153278000     -1.000106000
H       -7.829432000     -2.829750000      0.652214000
H       -6.077333000     -2.796061000      0.309822000
C       -6.935128000     -1.825091000     -4.666695000
H       -7.663481000     -2.278388000     -3.973342000
H       -6.825856000     -2.504774000     -5.530907000
H       -7.362202000     -0.876979000     -5.033366000
C       -4.605617000     -3.249860000     -3.190383000
H       -3.614691000     -3.145982000     -2.716560000
H       -4.509608000     -3.957330000     -4.033516000
H       -5.289641000     -3.692138000     -2.447821000
C       -4.000851000     -0.894897000     -5.116972000
H       -4.368168000      0.031797000     -5.588892000
H       -3.845205000     -1.642558000     -5.915299000
H       -3.021610000     -0.678619000     -4.657886000
P        5.136040000     -0.010634000     -1.874302000
C        5.843915000      1.694271000     -2.169170000
C        7.205770000      2.004844000     -1.972828000
C        4.968347000      2.704541000     -2.625806000
C        7.680373000      3.303329000     -2.225886000
H        7.897861000      1.233234000     -1.622371000
C        5.448214000      3.996748000     -2.886757000
H        3.907120000      2.475928000     -2.772039000
C        6.805075000      4.300454000     -2.683564000
H        8.739601000      3.531810000     -2.066616000
H        4.756683000      4.767988000     -3.241245000
H        7.177564000      5.311256000     -2.879816000
C        6.541909000     -0.899804000     -1.021292000
C        7.271819000     -1.940592000     -1.630337000
C        6.845135000     -0.540640000      0.312105000
C        8.287124000     -2.604750000     -0.920572000
H        7.050287000     -2.231505000     -2.661452000
C        7.868516000     -1.195423000      1.012919000
H        6.277603000      0.259954000      0.799836000
C        8.590146000     -2.233539000      0.398257000
H        8.844822000     -3.412687000     -1.405954000
H        8.097615000     -0.899535000      2.042169000
H        9.383523000     -2.751021000      0.947385000
C        5.159297000     -0.755226000     -3.587773000
C        5.992938000     -0.247515000     -4.606549000
C        4.344661000     -1.874179000     -3.860689000
C        6.005740000     -0.847617000     -5.875993000
H        6.628588000      0.621561000     -4.410697000
C        4.366448000     -2.477067000     -5.127991000
H        3.683181000     -2.265784000     -3.080638000
C        5.194388000     -1.962927000     -6.139115000
H        6.650822000     -0.438840000     -6.660912000
H        3.726052000     -3.342673000     -5.326486000
H        5.202935000     -2.426798000     -7.130989000
Rh       3.043003000     -0.029855000     -0.806942000
H        2.510359000     -1.051715000     -1.812107000
H        2.534106000      0.956154000     -1.864070000

130
1b_PPh3diss
Rh       1.225343000     -0.081074000     -2.236266000
Ge       2.250112000     -0.015161000      0.158913000
Ge      -1.103918000     -2.076755000     -0.124201000
Ge      -1.082607000      2.093542000     -0.216506000
Ge       1.280032000     -2.199240000     -0.983129000
Ge      -1.222371000     -0.033323000     -1.881144000
Ge       1.294383000      2.106469000     -1.111594000
Ge      -1.759785000      0.044491000      1.337122000
Ge       0.656295000      1.410383000      1.840442000
Ge       0.631878000     -1.324447000      1.920689000
Si       4.727890000      0.014693000      0.252726000
Si      -2.601087000      4.043659000      0.085999000
Si      -2.617710000     -4.036698000      0.111186000
Si      -2.305885000      4.967200000      2.284018000
Si      -4.852507000      3.283167000     -0.261972000
Si      -1.942809000      5.593520000     -1.628844000
Si      -4.705260000     -3.394648000      1.105420000
Si       5.485116000     -2.188223000      0.848195000
Si       5.486465000      0.624761000     -1.946973000
Si       5.368098000      1.648119000      1.894784000
Si      -2.922617000     -4.770845000     -2.159303000
Si      -1.452913000     -5.688368000      1.409230000
C       -5.982246000     -4.803257000      0.864665000
H       -6.189773000     -4.979156000     -0.204246000
H       -6.936684000     -4.536419000      1.353184000
H       -5.631979000     -5.752692000      1.302543000
C       -2.377557000      4.888533000     -3.353196000
H       -1.895969000      3.909304000     -3.514812000
H       -2.029023000      5.574416000     -4.146017000
H       -3.465556000      4.756265000     -3.475806000
C        5.331064000      2.506533000     -2.236714000
H        4.289491000      2.842278000     -2.094928000
H        5.634599000      2.758504000     -3.268741000
H        5.973361000      3.077513000     -1.545474000
C       -2.463312000      3.624657000      3.633324000
H       -3.432916000      3.102860000      3.581690000
H       -2.372312000      4.082135000      4.634882000
H       -1.665991000      2.868810000      3.531945000
C       -5.507152000      2.391214000      1.296985000
H       -4.856468000      1.544786000      1.574786000
H       -6.522084000      1.995748000      1.113008000
H       -5.563025000      3.076297000      2.159627000
C        4.497730000     -2.868930000      2.334161000
H        4.607256000     -2.224534000      3.222023000
H        4.853813000     -3.880461000      2.599534000
H        3.421761000     -2.935280000      2.098992000
C       -4.498156000     -3.070992000      2.977898000
H       -4.181174000     -3.979901000      3.516004000
H       -5.456715000     -2.737036000      3.413991000
H       -3.748653000     -2.283356000      3.163400000
C       -5.386150000     -1.810198000      0.285199000
H       -4.695033000     -0.964428000      0.441611000
H       -6.361307000     -1.539973000      0.728344000
H       -5.526283000     -1.938764000     -0.800423000
C       -5.992767000      4.780583000     -0.623141000
H       -5.952101000      5.529870000      0.184790000
H       -7.040364000      4.442964000     -0.719895000
H       -5.713417000      5.280944000     -1.565419000
C       -4.942595000      2.085311000     -1.747086000
H       -4.596713000      2.568205000     -2.676044000
H       -5.982451000      1.746970000     -1.903794000
H       -4.314257000      1.194190000     -1.579141000
C        0.089557000     -6.310587000      0.465427000
H       -0.187004000     -6.823975000     -0.470600000
H        0.655590000     -7.025647000      1.088902000
H        0.763945000     -5.475651000      0.209584000
C       -0.893063000     -4.977870000      3.091227000
H       -0.197982000     -4.131690000      2.953138000
H       -0.372868000     -5.755487000      3.678864000
H       -1.748343000     -4.616312000      3.685478000
C       -0.063639000      5.939327000     -1.577833000
H        0.246819000      6.371176000     -0.612201000
H        0.212499000      6.651669000     -2.375929000
H        0.515507000      5.012616000     -1.733447000
C       -3.654877000      6.293734000      2.591598000
H       -3.621810000      7.095367000      1.835292000
H       -3.509162000      6.757173000      3.583972000
H       -4.665132000      5.851456000      2.572854000
C       -3.674302000     -6.533285000     -2.185421000
H       -3.865974000     -6.846974000     -3.227314000
H       -4.629401000     -6.579716000     -1.636444000
H       -2.987519000     -7.269036000     -1.734345000
C       -0.588038000      5.790464000      2.443697000
H        0.218768000      5.069392000      2.230032000
H       -0.441401000      6.168904000      3.471167000
H       -0.479075000      6.641894000      1.751325000
C        4.464108000      3.306941000      1.616445000
H        4.668563000      3.718967000      0.614728000
H        4.792929000      4.048093000      2.366927000
H        3.372410000      3.181585000      1.716268000
C        7.337619000     -2.113201000      1.333887000
H        7.958322000     -1.696679000      0.523358000
H        7.708576000     -3.130042000      1.555846000
H        7.493470000     -1.496022000      2.234493000
C       -2.858344000      7.260971000     -1.396172000
H       -3.953296000      7.133654000     -1.400652000
H       -2.593260000      7.954004000     -2.214807000
H       -2.576520000      7.742687000     -0.444803000
C        7.326376000      0.127924000     -2.144795000
H        7.959702000      0.615591000     -1.384884000
H        7.697184000      0.431668000     -3.140101000
H        7.463153000     -0.962420000     -2.052407000
C        5.295271000     -3.391019000     -0.625839000
H        4.243338000     -3.447890000     -0.954604000
H        5.618182000     -4.406320000     -0.333453000
H        5.906898000     -3.076950000     -1.488398000
C       -2.611593000     -7.178719000      1.739411000
H       -3.484638000     -6.881510000      2.344399000
H       -2.068139000     -7.962886000      2.296657000
H       -2.984156000     -7.624670000      0.802554000
C       -4.100615000     -3.589526000     -3.094089000
H       -3.720325000     -2.554000000     -3.075622000
H       -5.112487000     -3.590467000     -2.655478000
H       -4.190526000     -3.899807000     -4.150619000
C        4.465533000     -0.276478000     -3.290948000
H        4.557228000     -1.372216000     -3.216175000
H        4.778626000      0.037516000     -4.302884000
H        3.384721000     -0.020785000     -3.173423000
C        4.959684000      1.016124000      3.652011000
H        3.882303000      0.803820000      3.756567000
H        5.229584000      1.779317000      4.403782000
H        5.514568000      0.093989000      3.893035000
C       -1.256779000     -4.814086000     -3.096739000
H       -1.412590000     -5.169762000     -4.131156000
H       -0.530445000     -5.485776000     -2.610075000
H       -0.806941000     -3.807818000     -3.145598000
C        7.255446000      1.955452000      1.768804000
H        7.833136000      1.026807000      1.907625000
H        7.572783000      2.671980000      2.547680000
H        7.528934000      2.382389000      0.789172000

132
Rh_H2
Rh       0.796518000      0.030821000     -2.335249000
Ge       1.091205000      2.145995000     -1.141246000
Ge      -1.201912000      1.940559000      0.006702000
Si      -2.675303000      3.946077000      0.103981000
Si      -3.457920000      4.241572000     -2.149909000
C       -4.240881000      5.979760000     -2.342780000
Ge       2.194999000      0.113334000      0.109263000
Si       4.677938000      0.193970000      0.202425000
Si       5.389051000     -1.400503000      1.853944000
C        7.286717000     -1.636104000      1.724882000
Ge       1.302888000     -2.033285000     -1.117613000
Ge      -1.015627000     -2.042897000     -0.007720000
Si      -2.324542000     -4.157541000      0.102954000
Si      -2.587292000     -4.849116000     -2.185758000
C       -3.202340000     -6.662792000     -2.248710000
Ge      -1.634430000     -0.075007000     -1.674855000
Ge       0.635341000      1.390155000      1.957436000
Ge       0.765381000     -1.315390000      1.952357000
Ge      -1.681331000     -0.084475000      1.691729000
Si       5.514656000     -0.386862000     -1.977032000
C        4.559575000      0.537438000     -3.347408000
Si       5.339634000      2.426094000      0.799434000
C        5.059983000      3.620900000     -0.667180000
Si      -1.315132000      5.802369000      0.795215000
C       -0.060568000      6.257764000     -0.574459000
Si      -4.493104000      3.569488000      1.626540000
C       -5.328035000      1.882684000      1.306420000
Si      -1.047674000     -5.753143000      1.364509000
C       -0.551588000     -5.050450000      3.069743000
Si      -4.459312000     -3.711441000      1.107863000
C       -5.264412000     -2.163051000      0.332980000
C       -0.354529000      5.401155000      2.396603000
C       -2.429483000      7.325458000      1.129315000
C       -3.873143000      3.607213000      3.434714000
C       -5.805274000      4.947872000      1.398947000
C       -4.775534000      2.925701000     -2.582451000
C       -2.018272000      4.085951000     -3.398013000
C       -2.099794000     -7.329595000      1.648390000
C        0.540242000     -6.238490000      0.416111000
C        5.364663000     -2.266198000     -2.291831000
C        7.365047000      0.100289000     -2.083505000
C        4.357194000      3.065056000      2.307736000
C        7.202467000      2.442433000      1.250114000
C        4.968149000     -0.783177000      3.613882000
C        4.553437000     -3.097639000      1.588112000
C       -5.623462000     -5.206451000      0.819924000
C       -4.278294000     -3.430761000      2.990083000
C       -3.864808000     -3.741139000     -3.078739000
C       -0.934860000     -4.745127000     -3.141013000
H       -2.990741000     -7.110888000      2.260703000
H       -1.502935000     -8.089613000      2.184003000
H       -2.441177000     -7.773681000      0.698904000
H       -4.371316000      1.906676000     -2.456797000
H       -5.095242000      3.037710000     -3.634041000
H       -5.670665000      3.020574000     -1.945383000
H        3.274650000      3.095976000      2.096659000
H        4.684057000      4.087220000      2.570277000
H        4.506544000      2.421867000      3.190651000
H       -1.036701000      5.161483000      3.228879000
H        0.261707000      6.266975000      2.698567000
H        0.316042000      4.536495000      2.254895000
H       -3.083867000      2.855007000      3.600750000
H       -4.704888000      3.384556000      4.126859000
H       -3.465611000      4.595850000      3.704507000
H        5.976906000     -2.849302000     -1.583685000
H        5.707381000     -2.506497000     -3.314386000
H        4.317182000     -2.599970000     -2.197290000
H        0.306740000     -6.746190000     -0.534680000
H        1.152709000     -6.927006000      1.025374000
H        1.154557000     -5.351307000      0.186666000
H        0.081138000     -4.152650000      2.962215000
H        0.019524000     -5.804748000      3.640232000
H       -1.435328000     -4.768980000      3.665647000
H       -5.376040000      5.952593000      1.546857000
H       -6.621040000      4.816098000      2.132400000
H       -6.251999000      4.914694000      0.391003000
H       -5.699054000      1.797071000      0.272060000
H       -6.184202000      1.745915000      1.991064000
H       -4.616847000      1.057703000      1.482775000
H       -4.870123000     -3.840899000     -2.636432000
H       -3.934951000     -4.024257000     -4.144359000
H       -3.572683000     -2.678262000     -3.027145000
H       -0.560824000     -3.707650000     -3.172504000
H       -1.076553000     -5.088357000     -4.181707000
H       -0.154782000     -5.371867000     -2.677999000
H       -1.231886000      4.835349000     -3.209106000
H       -2.391013000      4.232690000     -4.427775000
H       -1.554424000      3.086482000     -3.341628000
H       -3.032159000      7.595497000      0.246519000
H       -1.805347000      8.197833000      1.394176000
H       -3.120379000      7.140595000      1.968943000
H       -6.593885000     -5.030364000      1.317963000
H       -5.200159000     -6.140605000      1.224706000
H       -5.821083000     -5.360680000     -0.254198000
H        0.571294000      5.392620000     -0.839694000
H        0.603597000      7.070761000     -0.230543000
H       -0.568914000      6.601220000     -1.490964000
H        5.496987000      0.154617000      3.853178000
H        5.264249000     -1.538801000      4.363440000
H        3.885574000     -0.602730000      3.724548000
H        7.499581000      1.190969000     -1.990520000
H        7.780268000     -0.207752000     -3.059945000
H        7.961985000     -0.384895000     -1.293492000
H       -5.064669000      6.139230000     -1.627432000
H       -4.648993000      6.099553000     -3.362460000
H       -3.494651000      6.776282000     -2.184301000
H        7.403935000      1.833956000      2.147680000
H        7.527252000      3.476179000      1.466259000
H        7.828600000      2.055844000      0.429167000
H        3.484284000      0.278871000     -3.312515000
H        4.950806000      0.257877000     -4.342409000
H        4.643660000      1.631250000     -3.236965000
H       -2.454769000     -7.355015000     -1.826435000
H       -3.384773000     -6.963531000     -3.296074000
H       -4.142949000     -6.796635000     -1.689397000
H       -3.587421000     -2.597224000      3.201792000
H       -3.896518000     -4.330438000      3.500981000
H       -5.258520000     -3.180434000      3.433907000
H        5.684580000      3.350046000     -1.534965000
H        5.316539000      4.654658000     -0.374001000
H        4.004998000      3.609488000     -0.991101000
H        3.458025000     -3.017190000      1.694071000
H        4.915867000     -3.821011000      2.340419000
H        4.770342000     -3.505997000      0.587434000
H       -6.252764000     -1.978326000      0.790547000
H       -5.406557000     -2.278160000     -0.754009000
H       -4.641129000     -1.268708000      0.500529000
H        7.573184000     -2.069620000      0.751929000
H        7.634991000     -2.325343000      2.515100000
H        7.828204000     -0.683222000      1.844502000
H        0.846909000      0.031025000     -4.027158000
H       -0.043200000     -0.018799000     -3.803259000

166
1b_diss_ts
C       -3.866229000     -2.351772000      6.188423000
C       -4.044395000     -3.548509000      5.476212000
C       -3.345365000     -3.754446000      4.275870000
C       -2.476340000     -2.765582000      3.788417000
C       -2.282609000     -1.564638000      4.505569000
C       -2.987813000     -1.365468000      5.710899000
P       -1.083142000     -0.296001000      3.816954000
C       -1.529404000      1.260743000      4.755348000
C       -1.111681000      1.472454000      6.088009000
C       -1.505251000      2.630504000      6.777887000
C       -2.318575000      3.586823000      6.147928000
C       -2.734810000      3.383949000      4.822564000
C       -2.340159000      2.228907000      4.128933000
Rh      -1.322412000     -0.129098000      1.486851000
Ge      -1.153387000      2.078622000      0.339800000
Ge       1.258483000      2.055471000     -0.437991000
Si       2.725314000      4.063829000     -0.463519000
Si       1.995146000      5.467720000      1.343365000
C        2.908162000      7.152710000      1.298672000
Ge      -2.000280000      0.048802000     -1.174571000
Si      -4.370495000      0.091105000     -1.964927000
Si      -4.367824000      0.341959000     -4.366870000
C       -6.139209000      0.026045000     -5.032523000
Ge      -1.113941000     -2.155665000      0.033611000
Ge       1.318650000     -1.920340000     -0.647051000
Si       2.855913000     -3.859813000     -0.924259000
Si       2.005548000     -5.632298000      0.456304000
C        2.961726000     -7.259469000      0.117241000
Ge       1.173208000     -0.038335000      1.276276000
Ge      -0.275402000      1.526440000     -2.650520000
Ge      -0.214945000     -1.192640000     -2.808849000
Ge       2.090268000      0.169524000     -2.110503000
C        0.525653000     -0.788055000      4.633320000
C        1.585309000      0.147117000      4.677125000
C        2.817862000     -0.203731000      5.247725000
C        3.015026000     -1.495279000      5.764506000
C        1.970519000     -2.430644000      5.716129000
C        0.729295000     -2.079754000      5.157360000
Si      -5.470382000     -1.977499000     -1.415090000
C       -5.261547000     -2.469954000      0.419356000
Si      -5.555669000      1.975365000     -1.040586000
C       -6.014773000      1.706374000      0.798296000
Si       2.505130000      5.179473000     -2.580280000
C        0.764291000      5.949717000     -2.758653000
Si       4.982797000      3.331643000     -0.101450000
C        5.055767000      2.062956000      1.326082000
Si       2.908123000     -4.523677000     -3.234182000
C        3.308188000     -3.055541000     -4.388244000
Si       5.026878000     -3.180879000     -0.158408000
C        4.899041000     -2.277652000      1.520473000
C        2.789642000      3.979983000     -4.038985000
C        3.809493000      6.580066000     -2.697787000
C        5.691520000      2.521723000     -1.681294000
C        6.099845000      4.818532000      0.364912000
C        2.362685000      4.621912000      3.021476000
C        0.117773000      5.816469000      1.253544000
C        4.263845000     -5.857040000     -3.483481000
C        1.222988000     -5.260105000     -3.757382000
C       -4.775032000     -3.399415000     -2.488927000
C       -7.351603000     -1.817892000     -1.751495000
C       -4.539208000      3.588023000     -1.169686000
C       -7.191845000      2.235666000     -2.006261000
C       -3.843544000      2.112735000     -4.863478000
C       -3.215560000     -0.895780000     -5.253742000
C        6.157903000     -4.711929000      0.072871000
C        5.853364000     -2.011995000     -1.425885000
C        2.209613000     -5.193848000      2.308336000
C        0.152771000     -5.968608000      0.123382000
H        5.267947000     -5.452230000     -3.272180000
H        4.257102000     -6.207162000     -4.531533000
H        4.107690000     -6.732943000     -2.832568000
H        1.890705000      3.625720000      3.067281000
H        1.964070000      5.227747000      3.854806000
H        3.446140000      4.493659000      3.182850000
H       -3.610635000      3.514849000     -0.576739000
H       -5.127647000      4.440204000     -0.784189000
H       -4.255843000      3.810088000     -2.211493000
H        3.626829000      0.533043000      5.280755000
H        1.440722000      1.158570000      4.283100000
H       -0.082187000     -2.813180000      5.138485000
H        3.784371000      3.507354000     -3.992696000
H        2.712621000      4.525180000     -4.996936000
H        2.034253000      3.175988000     -4.043435000
H        5.050975000      1.691484000     -2.024839000
H        6.700926000      2.117811000     -1.485262000
H        5.773931000      3.250790000     -2.504813000
H       -0.470802000      0.737104000      6.584491000
H       -4.977037000     -3.237312000     -3.560803000
H       -5.239466000     -4.358883000     -2.198405000
H       -3.683948000     -3.496085000     -2.358492000
H        0.981386000     -6.173904000     -3.189197000
H        1.239215000     -5.522628000     -4.830391000
H        0.409685000     -4.531715000     -3.598990000
H       -1.171163000      2.785545000      7.809293000
H        2.534791000     -2.272242000     -4.318576000
H        3.350115000     -3.401334000     -5.436875000
H        4.277740000     -2.593031000     -4.141232000
H       -4.730973000     -4.314616000      5.851366000
H        3.979509000     -1.769344000      6.204354000
H       -2.641596000      2.083328000      3.085245000
H        6.071005000      5.609267000     -0.403104000
H        7.148308000      4.485573000      0.468967000
H        5.793529000      5.266618000      1.325096000
H        2.113838000     -3.438180000      6.120205000
H       -2.858288000     -0.438037000      6.276373000
H        4.708413000      2.505090000      2.274696000
H        6.091278000      1.707265000      1.472970000
H        4.419066000      1.188355000      1.111525000
H        3.273536000     -5.120533000      2.589800000
H        1.746930000     -5.974963000      2.938309000
H        1.729952000     -4.230381000      2.549088000
H       -2.620727000      4.490830000      6.687002000
H       -0.456717000     -5.070412000      0.325283000
H       -0.209081000     -6.783502000      0.776157000
H       -0.026206000     -6.264828000     -0.923416000
H       -0.156396000      6.332899000      0.318873000
H       -0.192304000      6.453750000      2.101212000
H       -0.461529000      4.878013000      1.300305000
H        3.712687000      7.303933000     -1.871896000
H        3.686933000      7.130569000     -3.647983000
H        4.835176000      6.174920000     -2.674981000
H        7.174536000     -4.391004000      0.363460000
H        6.241903000     -5.302516000     -0.854419000
H        5.777140000     -5.377608000      0.865638000
H       -0.019954000      5.180869000     -2.657026000
H        0.654927000      6.417087000     -3.753693000
H        0.582908000      6.727465000     -1.998075000
H       -4.547339000      2.871453000     -4.482290000
H       -3.812831000      2.202690000     -5.964250000
H       -2.838090000      2.350160000     -4.475296000
H       -7.816069000     -1.077465000     -1.078430000
H       -7.846918000     -2.789472000     -1.573158000
H       -7.564706000     -1.514382000     -2.789280000
H        4.003237000      7.028264000      1.316685000
H        2.620094000      7.762802000      2.173686000
H        2.647312000      7.723713000      0.391706000
H       -1.955084000     -2.914997000      2.835052000
H       -3.483160000     -4.680535000      3.708159000
H       -3.360437000      4.129394000      4.320706000
H       -7.000043000      2.529782000     -3.051447000
H       -7.776140000      3.045083000     -1.532317000
H       -7.817501000      1.328033000     -2.016241000
H       -4.196424000     -2.602564000      0.673840000
H       -5.782320000     -3.426389000      0.607079000
H       -5.685046000     -1.711447000      1.097891000
H       -4.413236000     -2.180539000      7.121660000
H        2.792184000     -7.615620000     -0.912734000
H        2.616810000     -8.050929000      0.806857000
H        4.048027000     -7.135995000      0.258461000
H        5.211664000     -1.141600000     -1.644467000
H        6.057295000     -2.530052000     -2.377991000
H        6.815549000     -1.638464000     -1.031832000
H       -6.615797000      0.792885000      0.941028000
H       -6.608791000      2.563570000      1.163651000
H       -5.115138000      1.623313000      1.429452000
H       -2.158943000     -0.727793000     -4.986139000
H       -3.315697000     -0.774682000     -6.347694000
H       -3.463397000     -1.939940000     -5.001764000
H        5.898725000     -1.946850000      1.854934000
H        4.476749000     -2.932449000      2.300480000
H        4.249854000     -1.388767000      1.447375000
H       -6.439181000     -1.025186000     -4.885828000
H       -6.162349000      0.230795000     -6.118298000
H       -6.894763000      0.667369000     -4.551001000
H       -3.443657000     -0.031625000      1.463355000
H       -3.564697000     -0.399490000      2.130958000

166
1b_H2
C       -4.091939000     -2.489706000      5.998734000
C       -4.259219000     -3.666957000      5.252765000
C       -3.515502000     -3.856349000      4.076669000
C       -2.613081000     -2.870516000      3.647420000
C       -2.429392000     -1.689699000      4.400107000
C       -3.179869000     -1.506893000      5.579996000
P       -1.189179000     -0.425656000      3.781377000
C       -1.591724000      1.099650000      4.789813000
C       -1.217085000      1.208253000      6.147822000
C       -1.572702000      2.344248000      6.892280000
C       -2.303725000      3.382736000      6.291786000
C       -2.674705000      3.283872000      4.941614000
C       -2.318112000      2.150047000      4.193934000
Rh      -1.422513000     -0.172888000      1.462388000
Ge      -1.120171000      2.071186000      0.374761000
Ge       1.295556000      2.042797000     -0.370566000
Si       2.762263000      4.049371000     -0.299078000
Si       1.992517000      5.383998000      1.543085000
C        2.937450000      7.050602000      1.615013000
Ge      -1.981037000      0.098110000     -1.212384000
Si      -4.335447000      0.179049000     -2.038581000
Si      -4.308041000      0.624174000     -4.410366000
C       -6.061111000      0.316368000     -5.125900000
Ge      -1.100524000     -2.162599000     -0.076305000
Ge       1.337328000     -1.874165000     -0.693753000
Si       2.889264000     -3.799511000     -0.975594000
Si       2.027199000     -5.606303000      0.353395000
C        3.010923000     -7.215867000      0.007972000
Ge       1.091695000     -0.084351000      1.315874000
Ge      -0.234660000      1.618755000     -2.606337000
Ge      -0.187154000     -1.106424000     -2.850366000
Ge       2.130952000      0.230676000     -2.122152000
C        0.400231000     -0.996302000      4.587503000
C        1.473984000     -0.083825000      4.707703000
C        2.691994000     -0.491860000      5.271863000
C        2.860603000     -1.817007000      5.706627000
C        1.802195000     -2.729594000      5.582210000
C        0.575883000     -2.322669000      5.028678000
Si      -5.401534000     -1.942252000     -1.653224000
C       -5.212615000     -2.534125000      0.154600000
Si      -5.564337000      1.956278000     -0.972614000
C       -6.038711000      1.519870000      0.830202000
Si       2.581939000      5.228745000     -2.384929000
C        0.841943000      5.996512000     -2.580517000
Si       5.010838000      3.297944000      0.078987000
C        5.052082000      1.984599000      1.466676000
Si       2.975130000     -4.415552000     -3.298243000
C        3.389771000     -2.925354000     -4.418143000
Si       5.044836000     -3.125405000     -0.163720000
C        4.884080000     -2.268978000      1.536530000
C        2.902637000      4.073687000     -3.871835000
C        3.881461000      6.638025000     -2.432745000
C        5.741304000      2.534688000     -1.514038000
C        6.128325000      4.762001000      0.611274000
C        2.278634000      4.451135000      3.190410000
C        0.127079000      5.777072000      1.401139000
C        4.335293000     -5.742948000     -3.554821000
C        1.298268000     -5.143008000     -3.859149000
C       -4.649604000     -3.277784000     -2.796484000
C       -7.278695000     -1.802842000     -2.017936000
C       -4.575091000      3.590469000     -0.949014000
C       -7.194066000      2.269288000     -1.933884000
C       -3.828662000      2.444497000     -4.748009000
C       -3.108133000     -0.505094000     -5.375461000
C        6.186203000     -4.652196000      0.042500000
C        5.877359000     -1.915588000     -1.387807000
C        2.181646000     -5.200064000      2.217197000
C        0.187162000     -5.961126000     -0.027626000
H        5.336315000     -5.341476000     -3.323577000
H        4.341851000     -6.073507000     -4.609205000
H        4.171943000     -6.630936000     -2.922355000
H        1.783694000      3.465231000      3.170141000
H        1.862239000      5.025876000      4.036953000
H        3.352158000      4.289637000      3.384654000
H       -3.649308000      3.480088000     -0.357302000
H       -5.180287000      4.396211000     -0.495603000
H       -4.287734000      3.907337000     -1.964903000
H        3.511859000      0.227598000      5.364309000
H        1.351720000      0.954236000      4.381345000
H       -0.246663000     -3.039724000      4.951048000
H        3.899919000      3.607043000     -3.821398000
H        2.838263000      4.645709000     -4.814975000
H        2.153836000      3.264606000     -3.913062000
H        5.099739000      1.723095000     -1.897882000
H        6.743098000      2.114380000     -1.313549000
H        5.845748000      3.290730000     -2.310257000
H       -0.638972000      0.408693000      6.621744000
H       -4.826054000     -3.047475000     -3.860392000
H       -5.100588000     -4.263651000     -2.583790000
H       -3.560437000     -3.360424000     -2.642129000
H        1.053344000     -6.071535000     -3.316940000
H        1.327579000     -5.378342000     -4.938164000
H        0.480746000     -4.421393000     -3.691569000
H       -1.273232000      2.418054000      7.943138000
H        2.615230000     -2.143542000     -4.344726000
H        3.446642000     -3.251414000     -5.472389000
H        4.355390000     -2.467139000     -4.148931000
H       -4.971552000     -4.430522000      5.582304000
H        3.813349000     -2.134989000      6.142468000
H       -2.582720000      2.085118000      3.132063000
H        6.114051000      5.579293000     -0.128763000
H        7.173537000      4.419687000      0.717766000
H        5.811252000      5.177923000      1.582363000
H        1.922827000     -3.763251000      5.922562000
H       -3.060609000     -0.594848000      6.171940000
H        4.695774000      2.400202000      2.423930000
H        6.082009000      1.614269000      1.616584000
H        4.410288000      1.123424000      1.216333000
H        3.237307000     -5.116762000      2.525570000
H        1.715830000     -6.000141000      2.820571000
H        1.682068000     -4.248571000      2.464951000
H       -2.576229000      4.269520000      6.873591000
H       -0.439101000     -5.074043000      0.172031000
H       -0.178209000     -6.789441000      0.606079000
H        0.035807000     -6.245864000     -1.081911000
H       -0.100972000      6.348412000      0.486304000
H       -0.202527000      6.374977000      2.269884000
H       -0.471832000      4.850100000      1.375540000
H        3.760814000      7.339141000     -1.590394000
H        3.778539000      7.213446000     -3.370437000
H        4.908707000      6.237883000     -2.396052000
H        7.195955000     -4.329923000      0.354806000
H        6.287825000     -5.217900000     -0.898437000
H        5.801195000     -5.341404000      0.812780000
H        0.059428000      5.221760000     -2.517223000
H        0.752831000      6.489739000     -3.565055000
H        0.639690000      6.752862000     -1.803875000
H       -4.559592000      3.147187000     -4.313920000
H       -3.786545000      2.629526000     -5.836422000
H       -2.835742000      2.676155000     -4.325832000
H       -7.772213000     -1.112636000     -1.312971000
H       -7.756958000     -2.792881000     -1.907866000
H       -7.476701000     -1.442335000     -3.040453000
H        4.027672000      6.904041000      1.685130000
H        2.614303000      7.630370000      2.498369000
H        2.735664000      7.663089000      0.720212000
H       -2.057595000     -3.006082000      2.711629000
H       -3.644234000     -4.766917000      3.482323000
H       -3.234742000      4.093801000      4.462695000
H       -6.996451000      2.650163000     -2.949649000
H       -7.798232000      3.027330000     -1.403318000
H       -7.802986000      1.354763000     -2.025217000
H       -4.149232000     -2.689046000      0.406656000
H       -5.738329000     -3.496533000      0.291096000
H       -5.636206000     -1.810104000      0.870182000
H       -4.673699000     -2.330500000      6.912900000
H        2.867953000     -7.556972000     -1.031084000
H        2.660574000     -8.022604000      0.676849000
H        4.092359000     -7.082386000      0.174857000
H        5.229035000     -1.047087000     -1.594069000
H        6.101979000     -2.406303000     -2.349647000
H        6.828876000     -1.541666000     -0.969024000
H       -6.639857000      0.596889000      0.884972000
H       -6.635542000      2.339361000      1.269907000
H       -5.142254000      1.379918000      1.456472000
H       -2.060837000     -0.329811000     -5.078208000
H       -3.196194000     -0.299478000     -6.457752000
H       -3.329148000     -1.572728000     -5.211839000
H        5.874759000     -1.933537000      1.892468000
H        4.460912000     -2.949590000      2.293568000
H        4.223357000     -1.387627000      1.478639000
H       -6.330392000     -0.752029000     -5.074864000
H       -6.080250000      0.614530000     -6.189846000
H       -6.840240000      0.890453000     -4.599137000
H       -3.320839000     -0.655648000      1.442870000
H       -3.339820000      0.031049000      1.848312000

166
1b_H2_oxadd_ts
C        5.772578000      1.825244000      5.105879000
C        5.864290000      3.047952000      4.422654000
C        4.897793000      3.381364000      3.459333000
C        3.849487000      2.491790000      3.175832000
C        3.745271000      1.264821000      3.867263000
C        4.715901000      0.939434000      4.836393000
P        2.296893000      0.145208000      3.464374000
C        2.794791000     -1.488811000      4.234520000
C        2.693083000     -1.716106000      5.625196000
C        3.103877000     -2.940774000      6.175694000
C        3.619616000     -3.950765000      5.346932000
C        3.721464000     -3.732577000      3.963868000
C        3.308319000     -2.510224000      3.410100000
Rh       1.856198000      0.081489000      1.180223000
Ge       0.729607000     -2.056070000      0.193616000
Ge      -1.729388000     -1.547225000     -0.408293000
Si      -3.171292000     -3.546909000      0.059984000
Si      -4.028967000     -3.386681000      2.299003000
C       -4.729955000     -5.087131000      2.840713000
Ge       1.780101000     -0.120931000     -1.441091000
Si       3.917669000     -0.197142000     -2.717088000
Si       3.529554000     -0.999217000     -4.955021000
C        5.099057000     -0.687432000     -6.012629000
Ge       0.814731000      2.094131000     -0.082288000
Ge      -1.660309000      1.606714000     -0.618742000
Si      -3.058927000      3.645164000     -0.272248000
Si      -2.697504000      4.465188000      1.957671000
C       -3.458748000      6.217747000      2.122070000
Ge      -0.750283000      0.153709000      1.544542000
Ge      -0.130975000     -1.599313000     -2.611720000
Ge      -0.033480000      1.297155000     -2.803363000
Ge      -2.412970000     -0.063600000     -2.524032000
C        0.995533000      0.738279000      4.671109000
C       -0.123955000     -0.086871000      4.925093000
C       -1.134209000      0.336183000      5.801789000
C       -1.048519000      1.592022000      6.425849000
C        0.055786000      2.419671000      6.171812000
C        1.074388000      1.996522000      5.300595000
Si       4.822450000      2.027597000     -2.791936000
C        4.824237000      2.848462000     -1.066104000
Si       5.452750000     -1.699729000     -1.631695000
C        6.308702000     -0.890445000     -0.123280000
Si      -1.839993000     -5.547176000     -0.126419000
C       -0.681343000     -5.741623000      1.382902000
Si      -4.972550000     -3.624135000     -1.530674000
C       -5.885083000     -1.952089000     -1.661211000
Si      -2.405944000      5.280898000     -1.909787000
C       -2.343387000      4.537537000     -3.667333000
Si      -5.354760000      3.009624000     -0.557639000
C       -5.735152000      1.440079000      0.463057000
C       -0.783228000     -5.563349000     -1.716369000
C       -3.001486000     -7.073248000     -0.183784000
C       -4.313765000     -4.094525000     -3.262901000
C       -6.250093000     -4.944035000     -0.980323000
C       -5.437536000     -2.099492000      2.415075000
C       -2.651637000     -2.890919000      3.527515000
C       -3.685438000      6.709483000     -1.914543000
C       -0.688204000      6.003153000     -1.483851000
C        3.804295000      3.126251000     -3.980907000
C        6.633893000      1.968452000     -3.417844000
C        4.554572000     -3.286493000     -1.056825000
C        6.835180000     -2.211276000     -2.857972000
C        3.170266000     -2.878104000     -4.942621000
C        2.076794000     -0.115170000     -5.825924000
C       -6.506048000      4.415686000      0.051915000
C       -5.744736000      2.660282000     -2.395933000
C       -3.527495000      3.316257000      3.240018000
C       -0.838566000      4.592753000      2.379192000
H       -4.678983000      6.357176000     -2.238955000
H       -3.362647000      7.497540000     -2.618645000
H       -3.795856000      7.169210000     -0.918709000
H       -5.104020000     -1.104234000      2.078484000
H       -5.785401000     -2.007269000      3.459731000
H       -6.302915000     -2.393850000      1.797805000
H        3.755079000     -3.047035000     -0.334989000
H        5.265557000     -3.978493000     -0.570539000
H        4.091016000     -3.813539000     -1.907346000
H       -1.991274000     -0.318062000      5.991338000
H       -0.197588000     -1.073230000      4.455172000
H        1.936661000      2.645407000      5.121283000
H       -1.409231000     -5.484346000     -2.620532000
H       -0.207709000     -6.504496000     -1.778742000
H       -0.069910000     -4.722317000     -1.725553000
H       -3.559417000     -3.369169000     -3.611459000
H       -5.139832000     -4.103770000     -3.996375000
H       -3.849924000     -5.095097000     -3.263316000
H        2.284369000     -0.938652000      6.278292000
H        3.863541000      2.761466000     -5.020087000
H        4.183423000      4.163863000     -3.964666000
H        2.740312000      3.146700000     -3.689357000
H       -0.708918000      6.562464000     -0.533369000
H       -0.356730000      6.696054000     -2.277839000
H        0.064399000      5.201581000     -1.392520000
H        3.016400000     -3.105447000      7.254968000
H       -1.578875000      3.744536000     -3.735944000
H       -2.086579000      5.323283000     -4.400432000
H       -3.311525000      4.099424000     -3.960838000
H        6.689007000      3.736289000      4.635413000
H       -1.838329000      1.921334000      7.109059000
H        3.366367000     -2.343754000      2.329134000
H       -5.794656000     -5.940805000     -0.862853000
H       -7.052627000     -5.024255000     -1.735665000
H       -6.720181000     -4.669548000     -0.020869000
H        0.134990000      3.397489000      6.658742000
H        4.655350000     -0.009885000      5.376808000
H       -6.281235000     -1.625855000     -0.685693000
H       -6.732790000     -2.038415000     -2.364617000
H       -5.211203000     -1.163535000     -2.037939000
H       -4.623068000      3.290319000      3.115618000
H       -3.309734000      3.668895000      4.263879000
H       -3.143740000      2.285937000      3.149860000
H        3.934680000     -4.906965000      5.777851000
H       -0.370162000      3.593929000      2.396959000
H       -0.710479000      5.043904000      3.379687000
H       -0.294538000      5.213188000      1.648098000
H       -1.805941000     -3.597724000      3.493795000
H       -3.047138000     -2.873813000      4.559227000
H       -2.267789000     -1.884729000      3.283495000
H       -3.676437000     -7.115159000      0.686639000
H       -2.397413000     -7.998542000     -0.189869000
H       -3.620355000     -7.072284000     -1.096546000
H       -7.561994000      4.140353000     -0.121381000
H       -6.312491000      5.363141000     -0.477783000
H       -6.380273000      4.598631000      1.132333000
H       -0.002720000     -4.876132000      1.473548000
H       -0.061072000     -6.648799000      1.268500000
H       -1.248772000     -5.835721000      2.323941000
H        4.013551000     -3.454056000     -4.526014000
H        2.989671000     -3.238090000     -5.971385000
H        2.271659000     -3.102826000     -4.343010000
H        7.282726000      1.412000000     -2.720590000
H        7.036195000      2.993902000     -3.504960000
H        6.710841000      1.489528000     -4.407754000
H       -5.512965000     -5.445906000      2.152228000
H       -5.176487000     -5.005025000      3.848131000
H       -3.939059000     -5.854458000      2.885964000
H        3.111090000      2.737950000      2.404460000
H        4.963729000      4.330525000      2.917245000
H        4.114444000     -4.518003000      3.309823000
H        6.431213000     -2.773347000     -3.716244000
H        7.567459000     -2.860760000     -2.345090000
H        7.378041000     -1.334670000     -3.248998000
H        3.796568000      2.964364000     -0.681584000
H        5.284168000      3.851544000     -1.126622000
H        5.393176000      2.252501000     -0.333405000
H        6.526359000      1.554792000      5.853045000
H       -2.944533000      6.940970000      1.467006000
H       -3.356555000      6.575566000      3.162505000
H       -4.530575000      6.228335000      1.864334000
H       -5.085733000      1.873124000     -2.800732000
H       -5.616220000      3.564236000     -3.014631000
H       -6.789718000      2.319611000     -2.507238000
H        6.906435000     -0.013143000     -0.422761000
H        6.990776000     -1.616260000      0.355463000
H        5.577608000     -0.560695000      0.632960000
H        1.116940000     -0.333824000     -5.328723000
H        2.003655000     -0.461098000     -6.872967000
H        2.209146000      0.979297000     -5.835834000
H       -6.790096000      1.139925000      0.332405000
H       -5.555812000      1.606473000      1.538040000
H       -5.098578000      0.601153000      0.136425000
H        5.289713000      0.391906000     -6.136579000
H        4.957722000     -1.119366000     -7.019897000
H        5.999455000     -1.144820000     -5.571556000
H        3.300652000      0.718650000      0.901619000
H        3.348933000     -0.491103000      1.006732000

166
1b_H_H
C        2.554154000      3.000189000      6.233521000
C        1.264823000      3.545458000      6.330727000
C        0.266557000      3.129565000      5.434617000
C        0.560634000      2.182144000      4.441479000
C        1.852570000      1.623655000      4.340793000
C        2.846807000      2.039712000      5.250704000
P        2.184250000      0.298450000      3.049245000
C        4.063481000      0.218674000      3.091025000
C        4.750562000     -0.637757000      3.979049000
C        6.154135000     -0.620116000      4.042961000
C        6.888985000      0.258314000      3.231844000
C        6.212777000      1.119932000      2.352686000
C        4.811644000      1.096400000      2.280007000
Rh       1.205389000      0.775471000      0.980506000
Ge       2.174113000      1.346625000     -1.527021000
Ge       1.389844000     -1.105140000     -1.103613000
Si       2.983094000     -2.825742000     -2.001537000
Si       5.196078000     -2.369362000     -1.175366000
C        6.494653000     -3.343120000     -2.196962000
Ge      -0.268410000      2.094790000     -0.820571000
Si      -0.434576000      4.569061000     -1.135653000
Si      -0.072806000      5.065572000     -3.463054000
C       -0.592608000      6.876385000     -3.821273000
Ge      -1.424676000      1.002725000      1.330142000
Ge      -2.477519000     -1.024544000      0.044120000
Si      -4.617999000     -2.131421000      0.609881000
Si      -5.872414000     -0.511702000      1.867411000
C       -7.683310000     -1.103538000      2.076235000
Ge      -0.089147000     -1.577723000      1.066589000
Ge      -0.014844000      0.410023000     -3.054600000
Ge      -2.377387000      0.782141000     -1.836395000
Ge      -1.042618000     -1.855210000     -1.983137000
C        1.731186000     -1.254472000      3.997356000
C        2.048522000     -2.511628000      3.433131000
C        1.721926000     -3.698896000      4.105675000
C        1.051161000     -3.649240000      5.338873000
C        0.717844000     -2.406463000      5.898131000
C        1.059586000     -1.214511000      5.235864000
Si      -2.623794000      5.308970000     -0.470899000
C       -3.081911000      4.687163000      1.276526000
Si       1.233436000      5.689045000      0.188694000
C        0.751472000      5.683789000      2.038396000
Si       3.030957000     -2.677242000     -4.405995000
C        3.894002000     -1.062495000     -4.959898000
Si       2.318761000     -5.040985000     -1.350471000
C        1.944420000     -5.135759000      0.522760000
Si      -5.743972000     -2.701956000     -1.435587000
C       -4.617205000     -3.706663000     -2.605537000
Si      -4.127499000     -4.079774000      1.926350000
C       -2.905758000     -3.673722000      3.336411000
C        1.292653000     -2.732504000     -5.196707000
C        4.015135000     -4.164935000     -5.111201000
C        0.763688000     -5.605964000     -2.309491000
C        3.733198000     -6.283889000     -1.715444000
C        5.369927000     -2.904068000      0.652350000
C        5.630606000     -0.513252000     -1.301421000
C       -7.285387000     -3.767973000     -1.034477000
C       -6.316046000     -1.121846000     -2.347380000
C       -3.947733000      4.698639000     -1.708509000
C       -2.674357000      7.225857000     -0.432613000
C        2.957753000      4.885190000      0.019146000
C        1.374604000      7.511143000     -0.392488000
C        1.776004000      4.870861000     -3.912042000
C       -1.101376000      3.937790000     -4.611992000
C       -5.747432000     -4.746319000      2.704240000
C       -3.365950000     -5.452743000      0.834925000
C       -5.105836000     -0.266925000      3.602277000
C       -5.889253000      1.176064000      0.973521000
H       -6.999917000     -4.729778000     -0.576150000
H       -7.840540000     -3.990565000     -1.963517000
H       -7.973510000     -3.253663000     -0.343625000
H        4.685200000     -2.330937000      1.298992000
H        6.397800000     -2.713469000      1.008871000
H        5.158332000     -3.978183000      0.786281000
H        2.939104000      3.852728000      0.406070000
H        3.698858000      5.460563000      0.603281000
H        3.295141000      4.853228000     -1.029812000
H        1.978841000     -4.661547000      3.652358000
H        2.569101000     -2.564143000      2.471151000
H        0.806847000     -0.253198000      5.691752000
H        0.720429000     -3.615932000     -4.868937000
H        1.386089000     -2.772521000     -6.297180000
H        0.702941000     -1.836684000     -4.938740000
H       -0.071630000     -4.897420000     -2.173680000
H        0.433178000     -6.597933000     -1.952528000
H        0.964259000     -5.686106000     -3.391122000
H        4.190976000     -1.319788000      4.625420000
H       -3.783325000      5.118740000     -2.715041000
H       -4.955177000      5.004684000     -1.373997000
H       -3.937535000      3.598338000     -1.795315000
H       -7.057459000     -0.558493000     -1.756403000
H       -6.783933000     -1.387547000     -3.312255000
H       -5.465523000     -0.450473000     -2.555815000
H        6.670764000     -1.295902000      4.732842000
H       -3.713442000     -3.136825000     -2.880908000
H       -5.162340000     -3.953714000     -3.534277000
H       -4.288054000     -4.651045000     -2.141689000
H        1.039388000      4.293759000      7.097793000
H        0.788633000     -4.575955000      5.859661000
H        4.289850000      1.761360000      1.583475000
H        4.029775000     -6.270342000     -2.777012000
H        3.405224000     -7.309665000     -1.467991000
H        4.628490000     -6.063123000     -1.110035000
H        0.195736000     -2.357318000      6.859581000
H        3.853954000      1.617293000      5.194283000
H        2.846377000     -4.903905000      1.114632000
H        1.608933000     -6.152883000      0.794353000
H        1.152735000     -4.422467000      0.810940000
H       -5.137724000     -1.194214000      4.198372000
H       -5.660348000      0.511513000      4.156556000
H       -4.053808000      0.056144000      3.523568000
H        7.982804000      0.271063000      3.283330000
H       -4.865968000      1.574723000      0.872032000
H       -6.485272000      1.906087000      1.550077000
H       -6.325049000      1.099879000     -0.036122000
H        5.548604000     -0.144168000     -2.336980000
H        6.666169000     -0.343105000     -0.955805000
H        4.958884000      0.091324000     -0.669430000
H        5.027674000     -4.239720000     -4.683148000
H        4.115594000     -4.055937000     -6.206284000
H        3.491647000     -5.116326000     -4.917545000
H       -5.541653000     -5.671966000      3.271461000
H       -6.505749000     -4.979743000      1.938653000
H       -6.185973000     -4.014774000      3.403584000
H        3.383838000     -0.176551000     -4.545205000
H        3.876279000     -0.979435000     -6.061389000
H        4.947676000     -1.031964000     -4.635532000
H        2.402895000      5.597919000     -3.368853000
H        1.925783000      5.036361000     -4.994044000
H        2.140786000      3.858480000     -3.668042000
H       -1.991316000      7.629864000      0.333433000
H       -3.695524000      7.567511000     -0.184659000
H       -2.396028000      7.667658000     -1.403277000
H        6.286823000     -4.425739000     -2.207359000
H        7.498487000     -3.194867000     -1.759220000
H        6.530495000     -2.992781000     -3.242005000
H       -0.219188000      1.879391000      3.732664000
H       -0.743147000      3.548399000      5.498882000
H        6.775229000      1.809585000      1.714730000
H        1.754027000      7.573572000     -1.426187000
H        2.081540000      8.057102000      0.258139000
H        0.405222000      8.034721000     -0.353700000
H       -3.047221000      3.585494000      1.334466000
H       -4.103343000      5.014638000      1.541262000
H       -2.387714000      5.083094000      2.036395000
H        3.340986000      3.320434000      6.924814000
H       -8.197886000     -1.170465000      1.102966000
H       -8.243787000     -0.387006000      2.703412000
H       -7.740629000     -2.093078000      2.559135000
H       -2.457165000     -5.096193000      0.322418000
H       -4.076590000     -5.800552000      0.066611000
H       -3.087708000     -6.322911000      1.456228000
H       -0.193275000      6.224892000      2.214570000
H        1.539851000      6.174929000      2.636772000
H        0.633880000      4.654004000      2.415101000
H       -0.790515000      2.882447000     -4.524281000
H       -0.961904000      4.245982000     -5.663974000
H       -2.177959000      3.990438000     -4.380061000
H       -2.729803000     -4.571779000      3.955492000
H       -3.291564000     -2.876558000      3.992995000
H       -1.933755000     -3.340263000      2.934273000
H       -1.678815000      7.014337000     -3.688483000
H       -0.348506000      7.131967000     -4.868266000
H       -0.074841000      7.596795000     -3.167236000
H        0.968032000      2.167514000      1.642930000
H        2.598720000      1.510451000      0.638595000

165
2b
Ge      -2.300764000     -1.373171000     -0.089703000
Ge      -2.396972000      0.365858000     -2.096533000
Ge      -1.755610000      0.897357000      1.096767000
Ge       0.105845000     -1.607503000      0.963887000
Ge      -0.796894000     -1.950134000     -2.185314000
Ge       0.103255000      0.454424000     -3.097401000
Ge      -0.675088000      2.102919000     -0.963119000
Ge       1.546137000     -1.094026000     -1.198154000
Ge       1.849644000      1.449634000     -0.928295000
Rh       0.826671000      0.813192000      1.223837000
P        1.962697000      0.598652000      3.284269000
Si      -4.223203000     -2.793522000      0.596922000
Si      -6.167494000     -1.372101000      0.524443000
Si      -3.715407000     -3.505089000      2.841807000
Si      -4.351149000     -4.640369000     -0.946875000
C       -7.714325000     -2.457492000      0.816938000
H       -7.660985000     -3.010022000      1.769040000
H       -7.852488000     -3.189488000      0.004003000
H       -8.613880000     -1.817142000      0.847029000
C       -6.064685000     -0.043397000      1.893106000
H       -6.935821000      0.632390000      1.827338000
H       -5.153084000      0.570713000      1.795067000
H       -6.066060000     -0.496190000      2.898468000
C       -6.335451000     -0.512494000     -1.170477000
H       -7.250636000      0.105745000     -1.186236000
H       -6.405932000     -1.242897000     -1.992897000
H       -5.476439000      0.147751000     -1.378534000
C       -5.298670000     -4.238159000      3.623427000
H       -5.709286000     -5.066414000      3.023097000
H       -6.085660000     -3.473908000      3.733869000
H       -5.069402000     -4.631704000      4.629719000
C       -2.348236000     -4.839422000      2.833694000
H       -2.095701000     -5.124396000      3.870645000
H       -1.427997000     -4.469730000      2.350024000
H       -2.670890000     -5.751061000      2.304318000
C       -3.123578000     -2.036419000      3.909850000
H       -3.871379000     -1.227411000      3.945237000
H       -2.181722000     -1.612893000      3.521167000
H       -2.939197000     -2.375884000      4.944689000
C       -5.613823000     -5.896405000     -0.251018000
H       -5.736547000     -6.730745000     -0.964460000
H       -6.604793000     -5.440831000     -0.091822000
H       -5.275892000     -6.323176000      0.707957000
C       -2.657483000     -5.500082000     -1.130734000
H       -2.271522000     -5.858986000     -0.162819000
H       -1.909840000     -4.815113000     -1.566291000
H       -2.752428000     -6.370115000     -1.804507000
C       -4.936224000     -4.039322000     -2.661285000
H       -4.259902000     -3.273803000     -3.076970000
H       -5.951572000     -3.611989000     -2.617594000
H       -4.959296000     -4.888317000     -3.367403000
Si      -1.031372000      4.556316000     -1.271743000
Si      -0.659102000      5.638575000      0.846942000
Si       0.485937000      5.341817000     -2.971504000
Si      -3.333805000      4.767635000     -1.960163000
Si       3.486715000     -2.440066000     -2.040534000
C        1.045540000      5.174609000      1.563249000
H        1.123657000      4.089237000      1.743396000
H        1.862501000      5.462927000      0.881780000
H        1.205081000      5.692947000      2.525467000
C       -0.714164000      7.530571000      0.575270000
H       -1.664200000      7.859556000      0.124156000
H        0.108602000      7.867560000     -0.076886000
H       -0.604041000      8.045779000      1.546254000
C       -2.018840000      5.146797000      2.095637000
H       -1.811352000      5.604451000      3.079436000
H       -2.063084000      4.052135000      2.229848000
H       -3.014080000      5.489970000      1.767916000
C        2.272604000      5.415807000     -2.297789000
H        2.608763000      4.429372000     -1.933767000
H        2.362806000      6.134908000     -1.466817000
H        2.963615000      5.735404000     -3.098003000
C        0.449629000      4.219178000     -4.514063000
H        1.122064000      4.627633000     -5.289392000
H       -0.562507000      4.150431000     -4.944922000
H        0.786786000      3.194858000     -4.279533000
C       -0.061229000      7.101219000     -3.483193000
H        0.650914000      7.509452000     -4.222379000
H       -0.091115000      7.793325000     -2.625896000
H       -1.059743000      7.092991000     -3.950948000
C       -4.485543000      3.739022000     -0.836463000
H       -5.537037000      3.894589000     -1.136545000
H       -4.387316000      4.026894000      0.223040000
H       -4.267670000      2.660478000     -0.921063000
C       -3.553709000      4.199704000     -3.769419000
H       -4.615931000      4.279590000     -4.061382000
H       -3.244241000      3.149910000     -3.907445000
H       -2.967368000      4.824175000     -4.463721000
C       -3.834500000      6.608449000     -1.821001000
H       -3.171054000      7.264493000     -2.407747000
H       -3.821305000      6.955059000     -0.774369000
H       -4.862353000      6.739071000     -2.204056000
Si       3.112605000     -4.730932000     -1.401686000
Si       5.539293000     -1.587592000     -1.113386000
Si       3.513673000     -2.205586000     -4.444889000
C        2.558726000     -4.851720000      0.421824000
H        1.577522000     -4.368105000      0.570695000
H        3.282131000     -4.364820000      1.096216000
H        2.464960000     -5.911255000      0.719721000
C        4.754568000     -5.690454000     -1.608223000
H        5.538218000     -5.307317000     -0.933713000
H        5.135390000     -5.634373000     -2.641125000
H        4.594124000     -6.756140000     -1.365933000
C        1.781332000     -5.535541000     -2.508529000
H        1.597490000     -6.574361000     -2.181347000
H        2.097981000     -5.567884000     -3.564189000
H        0.823897000     -4.989852000     -2.456163000
C        5.603285000      0.320876000     -1.181018000
H        4.796207000      0.769778000     -0.576645000
H        5.501709000      0.696299000     -2.212649000
H        6.568708000      0.679445000     -0.781354000
C        7.004385000     -2.270254000     -2.135790000
H        6.998529000     -1.882413000     -3.167688000
H        6.998385000     -3.371487000     -2.182266000
H        7.954548000     -1.958221000     -1.666419000
C        5.739982000     -2.154601000      0.695913000
H        6.671165000     -1.739373000      1.120492000
H        5.800596000     -3.253271000      0.767677000
H        4.899997000     -1.819065000      1.325653000
C        4.079919000     -0.449561000     -4.938929000
H        4.087867000     -0.354927000     -6.039350000
H        5.097464000     -0.229189000     -4.575894000
H        3.398055000      0.321056000     -4.540974000
C        4.763332000     -3.487779000     -5.119952000
H        4.425532000     -4.519673000     -4.927235000
H        5.767337000     -3.368199000     -4.682670000
H        4.853619000     -3.365310000     -6.214181000
C        1.820624000     -2.558505000     -5.251315000
H        1.075235000     -1.788825000     -4.989829000
H        1.416801000     -3.539370000     -4.951756000
H        1.932916000     -2.557717000     -6.350362000
C        3.018196000      2.119348000      3.501378000
C        3.885064000      2.501349000      2.454131000
H        3.908174000      1.921093000      1.524961000
C        4.713918000      3.623654000      2.595647000
H        5.384638000      3.908978000      1.778919000
C        4.677042000      4.381536000      3.778536000
H        5.320021000      5.260735000      3.886648000
C        3.813019000      4.009247000      4.820174000
H        3.781322000      4.594747000      5.744598000
C        2.986479000      2.880832000      4.687634000
H        2.323340000      2.594025000      5.508717000
C        3.149122000     -0.800078000      3.629432000
C        4.459452000     -0.552797000      4.091770000
H        4.825699000      0.473100000      4.185551000
C        5.294666000     -1.624262000      4.451046000
H        6.308347000     -1.419607000      4.809939000
C        4.831358000     -2.945511000      4.359890000
H        5.482514000     -3.777243000      4.646694000
C        3.527600000     -3.197585000      3.899048000
H        3.157016000     -4.224811000      3.825725000
C        2.693018000     -2.132247000      3.530287000
H        1.677226000     -2.338823000      3.173942000
C        0.875023000      0.581874000      4.802417000
C       -0.333226000      1.309686000      4.822305000
H       -0.666800000      1.839125000      3.924224000
C       -1.116157000      1.356909000      5.985616000
H       -2.050971000      1.926446000      5.984838000
C       -0.706658000      0.670520000      7.140271000
H       -1.321532000      0.701658000      8.045303000
C        0.493200000     -0.057506000      7.128011000
H        0.821260000     -0.594202000      8.023909000
C        1.284195000     -0.102054000      5.968525000
H        2.220735000     -0.666068000      5.977150000
H        0.077867000      1.936485000      2.030954000

167
2b_H2_diss_ts
C       -3.833539000     -1.042102000      6.153169000
C       -4.601797000     -1.853620000      5.300782000
C       -4.308562000     -1.897674000      3.930538000
C       -3.248230000     -1.136437000      3.406805000
C       -2.464266000     -0.334739000      4.255972000
C       -2.772453000     -0.285724000      5.636787000
P       -0.995754000      0.644251000      3.638179000
C       -1.255370000      2.229558000      4.607413000
C       -0.253508000      2.834238000      5.391422000
C       -0.512557000      4.041885000      6.062730000
C       -1.767623000      4.659506000      5.956426000
C       -2.775212000      4.057667000      5.184261000
C       -2.523220000      2.851157000      4.514234000
Rh      -0.549176000      1.145159000      1.313212000
Ge      -1.413818000      2.286681000     -0.939177000
Ge       1.142678000      1.909199000     -0.863113000
Si       2.461306000      4.016709000     -1.137015000
Si       2.594576000      5.108870000      1.004628000
C        3.351542000      6.847127000      0.755717000
Ge      -2.052757000     -0.197886000     -0.999144000
Si      -4.419819000     -0.615709000     -1.736868000
Si      -4.556781000      0.019068000     -4.065558000
C       -6.260963000     -0.547338000     -4.725597000
Ge      -0.713681000     -1.422903000      0.927165000
Ge       1.497066000     -2.033218000     -0.375551000
Si       2.828174000     -4.122676000     -0.201708000
Si       1.763495000     -5.514491000      1.449443000
C        2.430448000     -7.294663000      1.243403000
Ge      -0.278614000      0.767938000     -3.043827000
Ge      -0.331078000     -1.826541000     -2.258317000
Ge       1.863931000      0.196837000      1.004019000
Ge       2.071860000     -0.231909000     -2.205124000
C        0.449713000     -0.192510000      4.480237000
C        1.738805000      0.384084000      4.403312000
C        2.830525000     -0.217693000      5.048973000
C        2.657658000     -1.419053000      5.755138000
C        1.388009000     -2.013474000      5.811369000
C        0.288144000     -1.405125000      5.182541000
Si      -4.899739000     -2.957898000     -1.469364000
C       -4.390509000     -3.553887000      0.272951000
Si      -5.932677000      0.756991000     -0.448947000
C       -6.316554000     -0.027534000      1.249135000
Si       1.364101000      5.405124000     -2.772964000
C       -0.217601000      6.185179000     -2.039744000
Si       4.654998000      3.340186000     -1.874395000
C        5.320210000      1.890524000     -0.822248000
Si       2.772637000     -5.154613000     -2.381606000
C        3.150794000     -3.900490000     -3.769249000
Si       5.057693000     -3.477151000      0.436824000
C        5.025074000     -2.244227000      1.894372000
C        0.904509000      4.411317000     -4.336055000
C        2.576991000      6.797497000     -3.270698000
C        4.625706000      2.814183000     -3.709479000
C        5.842234000      4.826832000     -1.675780000
C        3.709893000      4.106827000      2.191523000
C        0.873411000      5.300503000      1.804180000
C        4.112196000     -6.519198000     -2.404521000
C        1.062868000     -5.942965000     -2.697724000
C       -3.981294000     -4.002829000     -2.776719000
C       -6.783328000     -3.225954000     -1.668260000
C       -5.227069000      2.508964000     -0.165335000
C       -7.580111000      0.915974000     -1.407035000
C       -4.405414000      1.914688000     -4.244063000
C       -3.221520000     -0.816655000     -5.143452000
C        5.997334000     -5.052822000      0.976144000
C        5.968676000     -2.676788000     -1.037632000
C        2.168507000     -4.908178000      3.214276000
C       -0.130674000     -5.527485000      1.210861000
H        5.124273000     -6.095276000     -2.295562000
H        4.075731000     -7.054799000     -3.369948000
H        3.962583000     -7.260054000     -1.602215000
H        3.346458000      3.069723000      2.296842000
H        3.714189000      4.573553000      3.192793000
H        4.752462000      4.066233000      1.834915000
H       -4.307661000      2.477211000      0.443292000
H       -5.968611000      3.129192000      0.369499000
H       -4.987665000      3.011846000     -1.116869000
H        3.817192000      0.252526000      4.991725000
H        1.896052000      1.311163000      3.842344000
H       -0.695398000     -1.876990000      5.248539000
H        1.789548000      3.942653000     -4.796565000
H        0.447384000      5.082773000     -5.084609000
H        0.177072000      3.612501000     -4.110923000
H        3.934138000      1.971625000     -3.879452000
H        5.634355000      2.491876000     -4.023742000
H        4.320171000      3.646253000     -4.365325000
H        0.724157000      2.359302000      5.505358000
H       -4.331073000     -3.772199000     -3.796615000
H       -4.161816000     -5.077236000     -2.594890000
H       -2.891829000     -3.830454000     -2.743650000
H        0.835378000     -6.733153000     -1.962977000
H        1.040847000     -6.401395000     -3.702356000
H        0.258968000     -5.188790000     -2.653224000
H        0.272628000      4.493539000      6.677501000
H        2.364520000     -3.130217000     -3.842054000
H        3.199072000     -4.423946000     -4.740711000
H        4.114714000     -3.390140000     -3.609864000
H       -5.429289000     -2.445338000      5.704755000
H        3.509386000     -1.890195000      6.255502000
H       -3.328303000      2.376283000      3.942994000
H        5.483688000      5.717180000     -2.217652000
H        6.834979000      4.562306000     -2.081607000
H        5.976146000      5.101463000     -0.616337000
H        1.244133000     -2.954196000      6.351958000
H       -2.180164000      0.342513000      6.309165000
H        5.344797000      2.142044000      0.250744000
H        6.348171000      1.638474000     -1.137983000
H        4.698267000      0.987398000     -0.949653000
H        3.251509000     -4.954640000      3.416878000
H        1.661291000     -5.552530000      3.954623000
H        1.833687000     -3.870998000      3.380611000
H       -1.964883000      5.599406000      6.481230000
H       -0.558303000     -4.524033000      1.381174000
H       -0.597930000     -6.222205000      1.931289000
H       -0.411022000     -5.850248000      0.194899000
H        0.172162000      5.837454000      1.144534000
H        0.958522000      5.868175000      2.747906000
H        0.437384000      4.315302000      2.037337000
H        2.910694000      7.387878000     -2.401855000
H        2.079010000      7.486388000     -3.976136000
H        3.471167000      6.393425000     -3.773832000
H        7.040121000     -4.794393000      1.232912000
H        6.025414000     -5.808159000      0.173768000
H        5.538007000     -5.516025000      1.865128000
H       -0.925641000      5.412772000     -1.692796000
H       -0.728686000      6.792553000     -2.807779000
H        0.013296000      6.845440000     -1.187347000
H       -5.208381000      2.442315000     -3.703179000
H       -4.472419000      2.199654000     -5.309010000
H       -3.437252000      2.278453000     -3.859412000
H       -7.355308000     -2.694145000     -0.889732000
H       -7.017006000     -4.301996000     -1.580741000
H       -7.145610000     -2.882200000     -2.650841000
H        4.331811000      6.806776000      0.253948000
H        3.493591000      7.332325000      1.737979000
H        2.687544000      7.493089000      0.157598000
H       -3.033193000     -1.169998000      2.333242000
H       -4.904723000     -2.524268000      3.260732000
H       -3.763657000      4.521799000      5.108258000
H       -7.453125000      1.467631000     -2.352804000
H       -8.307684000      1.472750000     -0.789635000
H       -8.020047000     -0.067885000     -1.638818000
H       -3.308039000     -3.428518000      0.447599000
H       -4.633579000     -4.623561000      0.399962000
H       -4.932920000     -2.987069000      1.047740000
H       -4.059504000     -0.996433000      7.223246000
H        2.165801000     -7.717812000      0.260334000
H        1.991356000     -7.947417000      2.018832000
H        3.526945000     -7.336253000      1.349818000
H        5.435515000     -1.785883000     -1.409873000
H        6.080617000     -3.383147000     -1.876878000
H        6.980820000     -2.361081000     -0.727940000
H       -6.766214000     -1.028586000      1.139777000
H       -7.039984000      0.604888000      1.794352000
H       -5.414480000     -0.123025000      1.874812000
H       -2.208715000     -0.455894000     -4.896758000
H       -3.411721000     -0.581961000     -6.206147000
H       -3.228114000     -1.913148000     -5.031277000
H        6.056736000     -2.015553000      2.216232000
H        4.477176000     -2.649610000      2.760670000
H        4.542620000     -1.295362000      1.602872000
H       -6.347086000     -1.646714000     -4.720962000
H       -6.372767000     -0.209277000     -5.771468000
H       -7.100877000     -0.134276000     -4.145333000
H       -1.841936000      3.100474000      2.229527000
H        0.645514000      1.872327000      2.031953000
H       -1.769435000      2.956488000      1.475540000

167
2b_H2
C        1.808412000      2.605061000      6.541015000
C        1.621132000      3.843803000      5.903140000
C        1.353204000      3.886352000      4.527667000
C        1.268269000      2.694525000      3.786242000
C        1.439842000      1.451028000      4.420797000
C        1.720710000      1.414345000      5.806876000
P        1.299341000     -0.166115000      3.496159000
C        2.779296000     -1.068908000      4.210310000
C        2.664037000     -2.172690000      5.078954000
C        3.816079000     -2.780054000      5.609327000
C        5.089665000     -2.291072000      5.285760000
C        5.211165000     -1.179424000      4.434586000
C        4.065639000     -0.573028000      3.900673000
Rh       1.404888000     -0.248443000      1.099689000
Ge       2.668640000     -0.264685000     -1.467174000
Ge       0.729149000     -1.916033000     -1.015417000
Si       1.453439000     -4.274357000     -1.462474000
Si       3.315672000     -4.780106000     -0.018772000
C        4.111618000     -6.412881000     -0.616948000
Ge       1.100945000      1.756435000     -0.880799000
Si       2.264652000      3.932652000     -1.369681000
Si       2.688463000      4.024013000     -3.747846000
C        3.223067000      5.810425000     -4.175338000
Ge      -0.690959000      1.494887000      1.049462000
Ge      -2.589992000      0.269728000     -0.322931000
Si      -5.031804000      0.512638000      0.013148000
Si      -5.361863000      2.023857000      1.859376000
C       -7.191896000      2.576974000      1.851538000
Ge       0.511987000      0.050611000     -3.144794000
Ge      -1.305223000      1.694204000     -2.079008000
Ge      -0.972724000     -1.438548000      0.979931000
Ge      -1.602980000     -1.275892000     -2.168262000
C       -0.176569000     -0.983514000      4.283025000
C       -0.424079000     -2.356835000      4.044955000
C       -1.535293000     -2.989012000      4.625974000
C       -2.429946000     -2.253302000      5.419637000
C       -2.208026000     -0.883747000      5.632722000
C       -1.086084000     -0.249567000      5.072449000
Si       0.827918000      5.748652000     -0.712576000
C        0.195937000      5.506754000      1.073908000
Si       4.367635000      4.013559000     -0.189964000
C        4.107545000      4.364792000      1.670057000
Si       2.132222000     -4.371740000     -3.776397000
C        3.815010000     -3.501495000     -4.019705000
Si      -0.404285000     -5.751372000     -1.052939000
C       -1.190641000     -5.440068000      0.660275000
Si      -5.873940000      1.425054000     -2.055680000
C       -5.177397000      0.492052000     -3.568046000
Si      -5.895813000     -1.693850000      0.445884000
C       -4.892384000     -2.566015000      1.815295000
C        0.844990000     -3.564470000     -4.932143000
C        2.309143000     -6.212147000     -4.265861000
C       -1.742480000     -5.533727000     -2.398346000
C        0.230149000     -7.555657000     -1.091910000
C        2.724828000     -4.999012000      1.785568000
C        4.644184000     -3.409764000     -0.056853000
C       -7.776913000      1.240727000     -2.039302000
C       -5.422413000      3.274405000     -2.199262000
C       -0.668349000      5.884432000     -1.891214000
C        1.819294000      7.383668000     -0.768581000
C        5.361170000      2.391152000     -0.372489000
C        5.420909000      5.431227000     -0.924402000
C        4.091255000      2.819742000     -4.228919000
C        1.143010000      3.618691000     -4.792852000
C       -7.709940000     -1.518525000      1.022756000
C       -5.837386000     -2.751040000     -1.142441000
C       -4.983730000      1.150637000      3.515315000
C       -4.245063000      3.562241000      1.694801000
H       -8.082032000      0.181157000     -2.043766000
H       -8.201055000      1.714952000     -2.942293000
H       -8.231593000      1.724616000     -1.159476000
H        2.264590000     -4.069647000      2.162725000
H        3.584019000     -5.236042000      2.437705000
H        1.990374000     -5.815792000      1.881185000
H        4.837302000      1.532694000      0.080680000
H        6.338221000      2.496372000      0.132580000
H        5.550785000      2.146997000     -1.430433000
H       -1.703175000     -4.055614000      4.448054000
H        0.263600000     -2.941569000      3.424929000
H       -0.915805000      0.813639000      5.262394000
H       -0.161323000     -3.991813000     -4.791526000
H        1.139379000     -3.725157000     -5.984657000
H        0.776530000     -2.475242000     -4.766955000
H       -2.105684000     -4.492562000     -2.448096000
H       -2.607657000     -6.184571000     -2.179583000
H       -1.361159000     -5.807222000     -3.396159000
H        1.680000000     -2.556289000      5.360336000
H       -0.351516000      6.124812000     -2.919636000
H       -1.346819000      6.687072000     -1.551662000
H       -1.245486000      4.944180000     -1.925582000
H       -5.871583000      3.868068000     -1.385843000
H       -5.797724000      3.677721000     -3.156567000
H       -4.330144000      3.426711000     -2.174508000
H        3.709450000     -3.635006000      6.284732000
H       -4.085707000      0.623830000     -3.657159000
H       -5.638695000      0.884213000     -4.491841000
H       -5.387447000     -0.588750000     -3.516013000
H        1.689842000      4.772513000      6.478390000
H       -3.297213000     -2.746411000      5.869636000
H        4.180006000      0.306620000      3.258698000
H        0.739028000     -7.797019000     -2.038998000
H       -0.622497000     -8.248972000     -0.980088000
H        0.932960000     -7.754288000     -0.265737000
H       -2.903114000     -0.302564000      6.246643000
H        1.874133000      0.455196000      6.311391000
H       -0.458816000     -5.596155000      1.470321000
H       -2.030279000     -6.139794000      0.820099000
H       -1.581536000     -4.411653000      0.748376000
H       -5.674048000      0.309367000      3.693400000
H       -5.102627000      1.865310000      4.349357000
H       -3.953049000      0.759629000      3.545077000
H        5.984083000     -2.765587000      5.701329000
H       -3.177644000      3.285072000      1.738362000
H       -4.448689000      4.264091000      2.523079000
H       -4.421372000      4.094974000      0.746148000
H        5.012605000     -3.223122000     -1.078653000
H        5.504674000     -3.709658000      0.567742000
H        4.247565000     -2.462294000      0.344854000
H        3.009079000     -6.753705000     -3.608961000
H        2.693476000     -6.281064000     -5.299215000
H        1.337688000     -6.732845000     -4.235877000
H       -8.146161000     -2.520515000      1.183805000
H       -8.331429000     -0.996734000      0.276845000
H       -7.781029000     -0.965396000      1.974058000
H        3.781884000     -2.448285000     -3.691846000
H        4.091704000     -3.512902000     -5.088926000
H        4.618452000     -4.007742000     -3.459419000
H        5.042789000      3.084713000     -3.738949000
H        4.254986000      2.852843000     -5.320730000
H        3.845189000      1.779062000     -3.957299000
H        2.644273000      7.381759000     -0.036775000
H        1.152924000      8.228903000     -0.520204000
H        2.248257000      7.574337000     -1.765484000
H        3.386605000     -7.242280000     -0.648754000
H        4.925541000     -6.701081000      0.072142000
H        4.549022000     -6.302765000     -1.623156000
H        1.066994000      2.735828000      2.710743000
H        1.207910000      4.846362000      4.023316000
H        6.199704000     -0.778681000      4.188575000
H        5.705402000      5.226180000     -1.969546000
H        6.351758000      5.536711000     -0.338847000
H        4.893980000      6.398875000     -0.896144000
H       -0.394721000      4.579593000      1.176025000
H       -0.446529000      6.354286000      1.371345000
H        1.042821000      5.455936000      1.778535000
H        2.026356000      2.564540000      7.612964000
H       -7.438397000      3.152932000      0.944191000
H       -7.386504000      3.226594000      2.723518000
H       -7.881829000      1.719246000      1.909838000
H       -4.810422000     -2.835908000     -1.536070000
H       -6.473006000     -2.325625000     -1.936535000
H       -6.204510000     -3.770781000     -0.929366000
H        3.621404000      5.341675000      1.830338000
H        5.084256000      4.390174000      2.185716000
H        3.487573000      3.593900000      2.156841000
H        0.852211000      2.558294000     -4.701277000
H        1.360721000      3.815207000     -5.858030000
H        0.274965000      4.234005000     -4.504433000
H       -5.328226000     -3.559442000      2.023738000
H       -4.894921000     -1.988201000      2.753852000
H       -3.841271000     -2.711679000      1.513183000
H        2.397720000      6.524457000     -4.017461000
H        3.505930000      5.858475000     -5.242217000
H        4.087373000      6.147495000     -3.581223000
H        2.883358000      0.589232000      1.359225000
H        1.684397000     -1.757433000      1.465446000
H        3.127582000     -0.245040000      1.125724000

167
2b_H2_oxadd_ts
C        1.796771000      2.680513000      6.520775000
C        1.257228000      3.860635000      5.980877000
C        0.823182000      3.881787000      4.647643000
C        0.926675000      2.727332000      3.852066000
C        1.453047000      1.538452000      4.390251000
C        1.894851000      1.524639000      5.733437000
P        1.537409000     -0.041603000      3.397174000
C        3.174840000     -0.734267000      3.981096000
C        3.262863000     -1.726316000      4.980023000
C        4.519203000     -2.161199000      5.436980000
C        5.695483000     -1.606112000      4.912313000
C        5.614073000     -0.607626000      3.927032000
C        4.363531000     -0.176162000      3.462385000
Rh       1.476192000      0.079680000      1.011210000
Ge       2.613580000      0.328239000     -1.602845000
Ge       1.041474000     -1.685506000     -1.072946000
Si       2.187760000     -3.857342000     -1.589651000
Si       4.210385000     -3.982949000     -0.285508000
C        5.265696000     -5.429946000     -0.956978000
Ge       0.676913000      1.963046000     -0.871051000
Si       1.385484000      4.339773000     -1.291832000
Si       1.670196000      4.581807000     -3.679479000
C        1.833450000      6.448026000     -4.067252000
Ge      -0.971012000      1.321104000      1.116749000
Ge      -2.640654000     -0.222708000     -0.253428000
Si      -5.066026000     -0.469958000      0.173212000
Si      -5.621742000      0.978167000      2.016514000
C       -7.525479000      1.138361000      2.083876000
Ge       0.349164000      0.217783000     -3.158980000
Ge      -1.706260000      1.457786000     -1.991177000
Ge      -0.671813000     -1.577153000      0.976403000
Ge      -1.411446000     -1.527079000     -2.129687000
C        0.264252000     -1.123066000      4.217798000
C        0.264630000     -2.515735000      3.966558000
C       -0.697160000     -3.343744000      4.567038000
C       -1.686886000     -2.789472000      5.395210000
C       -1.709262000     -1.404767000      5.624910000
C       -0.737092000     -0.572572000      5.044081000
Si      -0.341067000      5.813127000     -0.488175000
C       -0.784435000      5.417677000      1.327443000
Si       3.488976000      4.784408000     -0.194763000
C        3.247376000      5.060815000      1.679362000
Si       2.708534000     -3.814105000     -3.946275000
C        4.167553000     -2.630349000     -4.290749000
Si       0.693010000     -5.675278000     -1.078195000
C       -0.000911000     -5.537551000      0.696480000
Si      -6.138637000      0.217749000     -1.876037000
C       -5.312382000     -0.583431000     -3.398633000
Si      -5.446314000     -2.797510000      0.665387000
C       -4.245850000     -3.417615000      2.013094000
C        1.212099000     -3.273474000     -5.001574000
C        3.206680000     -5.582124000     -4.479761000
C       -0.762604000     -5.711918000     -2.314226000
C        1.661139000     -7.320004000     -1.208717000
C        3.803406000     -4.312157000      1.552098000
C        5.241114000     -2.380416000     -0.401957000
C       -7.964790000     -0.342349000     -1.797110000
C       -6.070067000      2.116991000     -2.054898000
C       -1.913474000      5.661743000     -1.561096000
C        0.296009000      7.615278000     -0.561953000
C        4.753780000      3.375007000     -0.448630000
C        4.227946000      6.381132000     -0.945256000
C        3.254788000      3.684126000     -4.256586000
C        0.185543000      3.912515000     -4.675925000
C       -7.240601000     -2.982164000      1.298339000
C       -5.219594000     -3.852006000     -0.909458000
C       -5.000776000      0.233436000      3.662188000
C       -4.857619000      2.711110000      1.784691000
H       -8.052134000     -1.441221000     -1.772516000
H       -8.499040000      0.015935000     -2.695090000
H       -8.483319000      0.062698000     -0.912765000
H        3.196635000     -3.493688000      1.975527000
H        4.736394000     -4.374179000      2.139647000
H        3.254505000     -5.258860000      1.686442000
H        4.418276000      2.434217000      0.019391000
H        5.717415000      3.657330000      0.012429000
H        4.934373000      3.175418000     -1.517453000
H       -0.674580000     -4.421454000      4.378553000
H        1.033206000     -2.959512000      3.324794000
H       -0.752564000      0.501907000      5.247250000
H        0.320647000     -3.889874000     -4.800142000
H        1.460081000     -3.373363000     -6.073413000
H        0.943196000     -2.218770000     -4.818177000
H       -1.323820000     -4.761339000     -2.312302000
H       -1.465318000     -6.521166000     -2.047332000
H       -0.413629000     -5.896601000     -3.343746000
H        2.356193000     -2.160846000      5.409724000
H       -1.724734000      5.973284000     -2.601788000
H       -2.711860000      6.308273000     -1.155576000
H       -2.294083000      4.625808000     -1.580779000
H       -6.607636000      2.622741000     -1.235774000
H       -6.543026000      2.420877000     -3.005615000
H       -5.030064000      2.484724000     -2.063105000
H        4.571827000     -2.933901000      6.210691000
H       -4.273039000     -0.235711000     -3.524765000
H       -5.870262000     -0.309556000     -4.311725000
H       -5.297735000     -1.683252000     -3.326806000
H        1.180747000      4.761340000      6.598145000
H       -2.437084000     -3.436005000      5.861067000
H        4.316700000      0.605292000      2.697740000
H        2.127679000     -7.450764000     -2.198373000
H        0.971450000     -8.167306000     -1.045521000
H        2.454537000     -7.383241000     -0.445571000
H       -2.477582000     -0.966018000      6.269206000
H        2.320529000      0.613038000      6.163787000
H        0.809154000     -5.563186000      1.444375000
H       -0.680179000     -6.384349000      0.900657000
H       -0.568020000     -4.601405000      0.839766000
H       -5.493187000     -0.729201000      3.878781000
H       -5.230441000      0.923265000      4.493944000
H       -3.910906000      0.065350000      3.649493000
H        6.672080000     -1.945437000      5.271619000
H       -3.755056000      2.664873000      1.794672000
H       -5.177852000      3.374280000      2.607983000
H       -5.172088000      3.172419000      0.834336000
H        5.501721000     -2.135064000     -1.444319000
H        6.181258000     -2.504346000      0.164855000
H        4.696357000     -1.523633000      0.028603000
H        4.036505000     -5.983460000     -3.875770000
H        3.533677000     -5.566460000     -5.534838000
H        2.357619000     -6.281612000     -4.404457000
H       -7.458648000     -4.048146000      1.488958000
H       -7.976745000     -2.613674000      0.565395000
H       -7.395219000     -2.434525000      2.242863000
H        3.953380000     -1.604916000     -3.943884000
H        4.363632000     -2.584397000     -5.376751000
H        5.092537000     -2.971190000     -3.796809000
H        4.159118000      4.114972000     -3.795770000
H        3.359529000      3.776156000     -5.352257000
H        3.225416000      2.608835000     -4.010803000
H        1.157533000      7.768338000      0.109164000
H       -0.505780000      8.303509000     -0.239999000
H        0.600978000      7.905849000     -1.580132000
H        4.716517000     -6.385450000     -0.949942000
H        6.165315000     -5.552414000     -0.327595000
H        5.603783000     -5.237635000     -1.988750000
H        0.593226000      2.755151000      2.809594000
H        0.401937000      4.795611000      4.217756000
H        6.526153000     -0.161812000      3.517575000
H        4.495706000      6.246092000     -2.006122000
H        5.149927000      6.648620000     -0.398561000
H        3.534166000      7.234502000     -0.872320000
H       -1.173455000      4.389982000      1.435107000
H       -1.558996000      6.115538000      1.691736000
H        0.102416000      5.521708000      1.974713000
H        2.145111000      2.658216000      7.558262000
H       -7.923372000      1.627597000      1.179405000
H       -7.815290000      1.755233000      2.953178000
H       -8.018746000      0.157951000      2.186964000
H       -4.207483000     -3.736582000     -1.332521000
H       -5.948882000     -3.578404000     -1.689707000
H       -5.367989000     -4.920369000     -0.671528000
H        2.602412000      5.933469000      1.876022000
H        4.224787000      5.253928000      2.156698000
H        2.796260000      4.185592000      2.175231000
H        0.112652000      2.813196000     -4.616248000
H        0.308620000      4.182121000     -5.740219000
H       -0.771269000      4.334644000     -4.327096000
H       -4.471539000     -4.470684000      2.258950000
H       -4.330114000     -2.824999000      2.938579000
H       -3.197277000     -3.363751000      1.673859000
H        0.892515000      6.985089000     -3.862191000
H        2.062676000      6.575497000     -5.140453000
H        2.637956000      6.931404000     -3.490484000
H        3.050782000      0.398883000      0.863736000
H        2.198221000     -1.310768000      1.227067000
H        2.398815000      1.367143000      1.277821000

167
2b_H_H
C        3.459667000      3.360815000      5.680269000
C        2.178853000      3.704457000      6.138105000
C        1.049359000      3.070242000      5.592681000
C        1.200847000      2.105009000      4.586526000
C        2.487816000      1.754370000      4.121951000
C        3.618104000      2.385147000      4.680827000
P        2.654601000      0.405646000      2.841035000
C        4.462937000      0.469849000      2.396205000
C        5.382969000     -0.456576000      2.929781000
C        6.753057000     -0.335312000      2.641106000
C        7.216304000      0.711631000      1.829876000
C        6.304108000      1.639474000      1.298609000
C        4.934263000      1.516277000      1.573344000
Rh       1.100790000      0.713400000      1.080277000
Ge       2.203066000      1.031273000     -1.484373000
Ge       1.201733000     -1.339247000     -0.977330000
Si       2.604474000     -3.232639000     -1.902853000
Si       4.896246000     -2.987598000     -1.187398000
C        6.025391000     -4.007955000     -2.347014000
Ge      -0.206781000      2.068638000     -0.921686000
Si      -0.240227000      4.546318000     -1.313493000
Si       0.896219000      4.991059000     -3.393344000
C        0.498126000      6.789545000     -3.909097000
Ge      -1.568440000      1.296633000      1.192133000
Ge      -2.664968000     -0.860752000      0.162401000
Si      -4.836666000     -1.750491000      0.954278000
Si      -6.397628000      0.084911000      0.904055000
C       -8.145019000     -0.611422000      1.244244000
Ge      -0.040572000      0.231230000     -3.000585000
Ge      -2.412187000      0.815126000     -1.861692000
Ge      -0.370099000     -1.731054000      1.116777000
Ge      -1.297018000     -1.869310000     -1.869248000
C        2.494419000     -1.144110000      3.864146000
C        2.386330000     -2.396341000      3.221804000
C        2.286922000     -3.574688000      3.977973000
C        2.288419000     -3.515229000      5.381301000
C        2.398011000     -2.273846000      6.025929000
C        2.503349000     -1.091690000      5.274235000
Si      -2.550351000      5.227194000     -1.447082000
C       -3.587227000      4.458293000     -0.038373000
Si       0.849565000      5.659348000      0.522932000
C       -0.218218000      5.551836000      2.102622000
Si       2.547993000     -3.093825000     -4.318259000
C        3.528120000     -1.569006000     -4.922135000
Si       1.732494000     -5.361422000     -1.191523000
C        1.440456000     -5.384965000      0.697068000
Si      -5.484969000     -3.554333000     -0.505914000
C       -4.052945000     -4.793086000     -0.742583000
Si      -4.412492000     -2.493485000      3.208541000
C       -3.387601000     -1.203383000      4.177095000
C        0.782451000     -3.016584000     -5.042409000
C        3.361712000     -4.680535000     -5.013015000
C        0.099048000     -5.787186000     -2.083083000
C        3.024385000     -6.712195000     -1.599560000
C        5.148278000     -3.644902000      0.589240000
C        5.450911000     -1.164550000     -1.269743000
C       -6.962024000     -4.458080000      0.303609000
C       -6.013448000     -2.877068000     -2.210503000
C       -3.314408000      4.725499000     -3.123492000
C       -2.629462000      7.130834000     -1.277079000
C        2.566214000      4.908529000      0.893239000
C        1.091929000      7.496581000      0.050443000
C        2.787071000      4.811608000     -3.188062000
C        0.306608000      3.820868000     -4.781436000
C       -6.092347000     -2.735010000      4.088560000
C       -3.462088000     -4.150140000      3.208840000
C       -5.959525000      1.365104000      2.252493000
C       -6.402689000      0.942825000     -0.800615000
H       -6.678655000     -4.917446000      1.265140000
H       -7.312308000     -5.265880000     -0.363404000
H       -7.811542000     -3.780058000      0.486532000
H        4.545382000     -3.090495000      1.326399000
H        6.209524000     -3.536214000      0.875522000
H        4.889823000     -4.714260000      0.666066000
H        2.461741000      3.886000000      1.291200000
H        3.083602000      5.519994000      1.653786000
H        3.199898000      4.872457000     -0.008367000
H        2.197082000     -4.537537000      3.466182000
H        2.379966000     -2.452169000      2.127933000
H        2.592187000     -0.131241000      5.788824000
H        0.137515000     -3.819119000     -4.648313000
H        0.837853000     -3.132966000     -6.139809000
H        0.290856000     -2.051567000     -4.834025000
H       -0.676331000     -5.021915000     -1.908071000
H       -0.289212000     -6.753937000     -1.716167000
H        0.246633000     -5.876299000     -3.172180000
H        5.035560000     -1.266061000      3.577871000
H       -2.790856000      5.203922000     -3.967776000
H       -4.372619000      5.039520000     -3.163257000
H       -3.280946000      3.633001000     -3.274512000
H       -6.892607000     -2.216515000     -2.130922000
H       -6.282575000     -3.714566000     -2.878427000
H       -5.200869000     -2.309157000     -2.693610000
H        7.457851000     -1.060130000      3.060859000
H       -3.199531000     -4.320330000     -1.258172000
H       -4.392987000     -5.642645000     -1.361083000
H       -3.693449000     -5.194031000      0.219055000
H        2.059230000      4.463336000      6.917771000
H        2.203955000     -4.434581000      5.969326000
H        4.233718000      2.248725000      1.158044000
H        3.264301000     -6.743120000     -2.674588000
H        2.625339000     -7.701940000     -1.314244000
H        3.964455000     -6.557385000     -1.044545000
H        2.402389000     -2.218728000      7.119195000
H        4.622559000      2.118343000      4.340805000
H        2.387416000     -5.205304000      1.233366000
H        1.049945000     -6.368873000      1.011931000
H        0.714248000     -4.614250000      1.009835000
H       -6.020101000      0.927103000      3.262673000
H       -6.668207000      2.211287000      2.210957000
H       -4.942485000      1.770152000      2.115388000
H        8.284759000      0.806518000      1.611878000
H       -5.423110000      1.393823000     -1.033549000
H       -7.157927000      1.748782000     -0.811164000
H       -6.649632000      0.236970000     -1.610441000
H        5.297952000     -0.740055000     -2.275903000
H        6.525348000     -1.086254000     -1.026958000
H        4.901108000     -0.541821000     -0.544579000
H        4.376953000     -4.848784000     -4.621505000
H        3.432163000     -4.594158000     -6.112260000
H        2.753158000     -5.572427000     -4.788978000
H       -5.925715000     -3.134125000      5.104934000
H       -6.739761000     -3.446020000      3.549448000
H       -6.639101000     -1.782670000      4.187904000
H        3.097895000     -0.630669000     -4.532283000
H        3.500064000     -1.517808000     -6.025088000
H        4.585959000     -1.613683000     -4.614418000
H        3.187544000      5.538932000     -2.462364000
H        3.287907000      4.991206000     -4.156039000
H        3.063939000      3.798593000     -2.848189000
H       -2.300370000      7.463852000     -0.278791000
H       -3.671899000      7.468764000     -1.416221000
H       -2.007552000      7.640058000     -2.031170000
H        5.729795000     -5.068821000     -2.391094000
H        7.063087000     -3.963576000     -1.970150000
H        6.026468000     -3.607274000     -3.373895000
H        0.314670000      1.621020000      4.162944000
H        0.046826000      3.329703000      5.947577000
H        6.657615000      2.459581000      0.665764000
H        1.788350000      7.605883000     -0.797376000
H        1.522489000      8.041993000      0.909310000
H        0.143554000      7.987663000     -0.220290000
H       -3.642324000      3.359943000     -0.135738000
H       -4.619599000      4.849157000     -0.075316000
H       -3.168558000      4.694908000      0.953654000
H        4.344445000      3.848763000      6.101450000
H       -8.470215000     -1.294349000      0.441959000
H       -8.871121000      0.219713000      1.290822000
H       -8.195544000     -1.157688000      2.200128000
H       -2.496926000     -4.061311000      2.681964000
H       -4.043566000     -4.954499000      2.728751000
H       -3.252327000     -4.461236000      4.247779000
H       -1.195043000      6.045503000      1.968841000
H        0.299652000      6.048793000      2.942064000
H       -0.399529000      4.502520000      2.391369000
H        0.573032000      2.770752000     -4.570980000
H        0.786143000      4.103969000     -5.735434000
H       -0.785361000      3.871660000     -4.922841000
H       -3.274813000     -1.527534000      5.227076000
H       -3.868402000     -0.211420000      4.175400000
H       -2.377011000     -1.095982000      3.746844000
H       -0.575637000      6.923262000     -4.121111000
H        1.053771000      7.037464000     -4.831137000
H        0.787679000      7.518949000     -3.135222000
H        0.791132000      2.032638000      1.845043000
H        2.290448000      1.648529000      0.523482000
H        0.061615000      0.008173000      2.165531000
