168
1-DCM, E = -5065.509547 au
Rh      -2.288639000     -0.008121000      0.029954000
P       -2.391505000      2.367012000     -0.182516000
P       -2.356132000     -2.370302000     -0.117926000
C        2.878064000      0.165546000      2.466759000
C       -3.899440000      2.966296000     -1.056817000
C       -2.437217000     -0.032949000     -1.954085000
C        1.350213000      2.687799000     -1.891696000
H        0.993633000      2.653151000     -2.933455000
C       -3.785388000     -3.032200000     -1.085768000
C       -3.718464000     -3.096715000     -2.493525000
H       -2.811539000     -2.793277000     -3.034174000
C        2.438044000     -1.059502000      3.026141000
C        1.312379000      0.216446000      4.781135000
H        0.777092000      0.243097000      5.743801000
C        2.822399000     -2.629518000     -1.479105000
C        0.503927000     -2.733656000     -0.666392000
C        0.877878000      2.729061000      0.476865000
H        0.172535000      2.748498000      1.320744000
C        0.975589000     -2.571661000      0.650140000
H        0.270383000     -2.524771000      1.493585000
C        0.408645000      2.773801000     -0.849662000
C        1.442922000     -2.707524000     -1.713321000
H        1.085751000     -2.763937000     -2.753983000
C       -1.030161000      3.027797000     -1.239149000
H       -1.216920000      2.573048000     -2.231960000
H       -1.225347000      4.116172000     -1.362919000
C       -4.789164000     -0.035336000     -1.437130000
C       -2.460161000     -3.311364000      1.458841000
C       -4.830337000     -3.517488000     -3.237235000
H       -4.759496000     -3.558188000     -4.334388000
C        1.635362000      1.416051000      4.128336000
H        1.294519000      2.378516000      4.542077000
C        2.409938000      1.413092000      2.953001000
C        1.668981000     -1.013702000      4.203103000
H        1.374012000     -1.959848000      4.685725000
C       -2.397947000      3.368918000      1.360146000
C       -0.921200000     -3.063970000     -1.049993000
H       -1.081072000     -4.164953000     -1.081582000
H       -1.092351000     -2.709884000     -2.085160000
C        2.254967000      2.713020000      0.766609000
C        2.354290000     -2.505406000      0.933472000
C       -4.278236000     -0.016503000     -0.109044000
C       -1.740048000      4.613920000      1.440690000
H       -1.173705000      5.006192000      0.584090000
C        3.276087000     -2.584859000     -0.139170000
C       -3.757504000     -0.035088000     -2.476324000
C       -5.065967000      3.256509000     -0.318925000
H       -5.058384000      3.194641000      0.777957000
C        3.900085000     -0.027338000     -2.971589000
C        3.705527000      2.487746000     -2.808042000
H        4.736637000      2.493551000     -2.411503000
H        3.599516000      3.332514000     -3.518965000
C        3.177310000      2.727437000     -0.307232000
C       -1.320083000     -0.048391000     -2.803556000
H       -0.293395000     -0.049661000     -2.399234000
C        2.731140000      2.658193000     -1.648645000
C       -3.931865000      3.061452000     -2.462993000
H       -3.047310000      2.821109000     -3.068271000
C        2.831682000     -2.370594000      2.371054000
H        2.415058000     -3.202134000      2.975818000
H        3.932515000     -2.476701000      2.381206000
C       -3.433459000     -2.930069000      2.407623000
H       -4.067422000     -2.052084000      2.217432000
C        3.468047000     -1.283407000     -3.457523000
C       -3.940112000     -0.041088000     -3.873190000
H       -4.957220000     -0.039367000     -4.293618000
C        3.421169000      1.182331000     -3.523482000
C       -5.134741000     -0.001524000      0.995374000
H       -4.737321000      0.026451000      2.021962000
C       -6.183905000     -0.049514000     -1.625331000
H       -6.594548000     -0.065043000     -2.646037000
C        3.779255000     -2.535583000     -2.660396000
H        4.816941000     -2.519328000     -2.282892000
H        3.665044000     -3.426350000     -3.311249000
C        2.724839000      2.703105000      2.213189000
H        3.813572000      2.903968000      2.227721000
H        2.238487000      3.537315000      2.758419000
C       -1.790222000      5.361005000      2.626492000
H       -1.270375000      6.329277000      2.679889000
C       -7.048721000     -0.043452000     -0.521562000
H       -8.137356000     -0.054930000     -0.678063000
C       -4.985771000     -3.397993000     -0.442166000
H       -5.065747000     -3.364054000      0.651942000
C       -1.522515000     -0.058645000     -4.198627000
H       -0.646364000     -0.070131000     -4.864672000
C       -6.529035000     -0.017905000      0.782409000
H       -7.207178000     -0.007398000      1.649541000
C       -6.096533000     -3.808744000     -1.190470000
H       -7.026377000     -4.083692000     -0.670984000
C       -2.827517000     -0.052608000     -4.727393000
H       -2.975334000     -0.058324000     -5.817686000
C       -5.114590000      3.437249000     -3.116868000
H       -5.125505000      3.506735000     -4.214906000
C       -6.023851000     -3.868613000     -2.590593000
H       -6.896641000     -4.192620000     -3.177020000
C       -2.763798000     -4.758137000      3.863902000
H       -2.880568000     -5.324340000      4.800002000
C       -6.246357000      3.621879000     -0.978153000
H       -7.150813000      3.837498000     -0.390336000
C        2.637611000     -1.311571000     -4.593484000
H        2.317223000     -2.283292000     -5.001919000
C        2.588594000      1.116114000     -4.657304000
H        2.233999000      2.051232000     -5.119235000
C       -6.275106000      3.711398000     -2.378934000
H       -7.202876000      3.999992000     -2.895301000
C       -1.638497000     -4.426058000      1.728423000
H       -0.870213000     -4.744030000      1.009907000
C        2.223983000     -0.120652000     -5.210194000
H        1.609068000     -0.157122000     -6.122248000
C       -3.590186000     -3.654698000      3.599268000
H       -4.352342000     -3.342078000      4.328301000
C       -1.787530000     -5.137841000      2.928568000
H       -1.136739000     -6.001847000      3.130172000
C       -2.497951000      4.878280000      3.739309000
H       -2.531113000      5.466572000      4.668555000
C       -3.112138000      2.894135000      2.478800000
H       -3.625959000      1.924774000      2.428304000
C       -3.161747000      3.644455000      3.662154000
H       -3.713469000      3.252910000      4.529644000
C       -1.767014000     -0.609055000      3.900362000
H       -1.012765000     -0.308478000      4.645924000
H       -1.765515000     -1.692838000      3.695487000
Cl      -3.380154000     -0.125495000      4.452808000
Cl      -1.234203000      0.232184000      2.383146000
O        4.525488000      2.783293000     -0.044282000
O        3.752596000      0.120749000      1.418131000
O        4.629093000     -2.617123000      0.114147000
O        4.794662000      0.020067000     -1.925756000
C        5.100805000      4.094942000     -0.096693000
H        4.636638000      4.742209000      0.685870000
H        4.879898000      4.571011000     -1.081421000
C        6.600926000      3.976591000      0.120540000
H        7.019298000      3.318187000     -0.671244000
H        6.776525000      3.450423000      1.083479000
C        7.303877000      5.333604000      0.113673000
H        7.159433000      5.862795000     -0.850933000
H        8.394287000      5.220606000      0.270159000
H        6.919572000      5.995706000      0.916927000
C        5.109318000      0.484360000      1.743214000
H        5.121203000      1.434120000      2.321987000
H        5.575766000      0.692087000      0.767897000
C        5.875836000     -0.585528000      2.511777000
H        5.854840000     -1.521045000      1.918355000
H        5.361345000     -0.795450000      3.474708000
C        7.318336000     -0.150896000      2.777113000
H        7.864414000      0.038016000      1.829265000
H        7.879611000     -0.926143000      3.335232000
H        7.361623000      0.783654000      3.374830000
C        5.189798000     -3.939110000      0.132688000
H        4.843022000     -4.509779000     -0.760670000
H        4.818934000     -4.490570000      1.030119000
C        6.707393000     -3.845308000      0.146743000
H        7.020426000     -3.226581000      1.014632000
H        7.037310000     -3.294009000     -0.759942000
C        7.373690000     -5.219870000      0.205968000
H        7.095448000     -5.845782000     -0.667088000
H        7.080907000     -5.775766000      1.120549000
H        8.477314000     -5.129397000      0.211281000
C        6.152794000     -0.112793000     -2.378263000
H        6.395142000      0.720095000     -3.081078000
H        6.263370000     -1.058221000     -2.961620000
C        7.098473000     -0.116367000     -1.191324000
H        6.726748000     -0.869790000     -0.467489000
H        7.039390000      0.870153000     -0.686052000
C        8.540875000     -0.420231000     -1.593866000
H        8.929084000      0.317133000     -2.326791000
H        8.631533000     -1.425437000     -2.056254000
H        9.213482000     -0.398593000     -0.713630000
166
1-OH2, E = -4182.870383 au
Rh      -2.282355000     -0.013883000     -0.166395000
P       -2.471409000      2.327686000     -0.157733000
P       -2.443570000     -2.354199000     -0.057939000
O       -0.110205000     -0.012141000     -0.626675000
H        0.454313000      0.787281000     -0.523108000
H        0.453699000     -0.809609000     -0.506201000
O        4.412498000      2.696273000     -0.060004000
O        4.469895000      0.124560000      1.783423000
O        4.436784000     -2.617056000     -0.134436000
O        3.756845000     -0.028166000     -1.730050000
C       -2.570350000      0.029467000      1.792857000
C       -1.504654000      0.054884000      2.704214000
H       -0.458672000      0.050624000      2.359026000
C       -1.793537000      0.086857000      4.083622000
H       -0.959665000      0.106829000      4.801653000
C       -3.127324000      0.092733000      4.531929000
H       -3.341763000      0.117926000      5.610830000
C       -4.185646000      0.065888000      3.611371000
H       -5.227023000      0.069455000      3.968326000
C       -3.924884000      0.033298000      2.226205000
C       -4.895601000     -0.000593000      1.129367000
C       -6.298159000     -0.007827000      1.236511000
H       -6.776330000      0.014917000      2.227564000
C       -7.090105000     -0.044654000      0.079023000
H       -8.186824000     -0.050289000      0.165354000
C       -6.486295000     -0.074557000     -1.189003000
H       -7.110161000     -0.103829000     -2.095792000
C       -5.082315000     -0.067101000     -1.309586000
H       -4.624391000     -0.091227000     -2.311936000
C       -4.285835000     -0.029626000     -0.156777000
C       -2.429999000      3.022423000     -1.857297000
C       -2.341302000      2.144209000     -2.954342000
H       -2.274751000      1.058479000     -2.781376000
C       -2.321846000      2.644438000     -4.265490000
H       -2.256630000      1.950217000     -5.116681000
C       -2.382716000      4.028491000     -4.486425000
H       -2.366051000      4.423592000     -5.513202000
C       -2.470551000      4.911561000     -3.395503000
H       -2.523198000      5.996897000     -3.568195000
C       -2.500250000      4.412912000     -2.086421000
H       -2.590435000      5.109733000     -1.238715000
C       -4.032760000      2.989704000      0.544521000
C       -4.173004000      3.173405000      1.935612000
H       -3.335444000      2.976951000      2.619813000
C       -5.405206000      3.575752000      2.471049000
H       -5.503502000      3.714388000      3.558073000
C       -6.506616000      3.786559000      1.628554000
H       -7.473917000      4.095682000      2.052145000
C       -6.372359000      3.600149000      0.243361000
H       -7.233917000      3.756574000     -0.422435000
C       -5.142874000      3.205359000     -0.298909000
H       -5.049813000      3.049556000     -1.383075000
C       -1.194525000      3.259941000      0.818460000
H       -1.421038000      4.340629000      0.687226000
H       -1.420157000      3.019022000      1.875887000
C       -2.428325000     -3.104346000     -1.734033000
C       -2.310982000     -2.264201000     -2.858141000
H       -2.210609000     -1.175899000     -2.719832000
C       -2.299526000     -2.805948000     -4.152636000
H       -2.210400000     -2.140891000     -5.024749000
C       -2.398819000     -4.194220000     -4.329849000
H       -2.389174000     -4.622137000     -5.343477000
C       -2.515280000     -5.039353000     -3.211998000
H       -2.597083000     -6.127771000     -3.350576000
C       -2.535286000     -4.498970000     -1.919244000
H       -2.646642000     -5.165428000     -1.049866000
C       -3.981735000     -3.003677000      0.703499000
C       -5.105938000     -3.275093000     -0.104483000
H       -5.038271000     -3.170077000     -1.196511000
C       -6.318064000     -3.659245000      0.482682000
H       -7.190888000     -3.859496000     -0.156151000
C       -6.421099000     -3.778563000      1.877924000
H       -7.374934000     -4.079213000      2.336702000
C       -5.305906000     -3.511001000      2.685480000
H       -5.380001000     -3.595953000      3.779902000
C       -4.090878000     -3.119489000      2.104733000
H       -3.242328000     -2.877099000      2.760251000
C       -1.133161000     -3.240317000      0.919769000
H       -1.336373000     -2.968850000      1.974346000
H       -1.350401000     -4.326786000      0.826112000
C        0.261004000      2.971619000      0.546300000
C        0.794521000      2.867633000     -0.754514000
H        0.127897000      2.922389000     -1.628257000
C        2.177926000      2.715420000     -0.976359000
C        3.052767000      2.719974000      0.139030000
C        2.534484000      2.755509000      1.456946000
C        1.145188000      2.862572000      1.633523000
H        0.741812000      2.881897000      2.658494000
C        4.998355000      3.997735000     -0.231581000
H        4.840033000      4.603984000      0.692063000
H        4.483770000      4.535737000     -1.062677000
C        6.481376000      3.846524000     -0.528471000
H        6.600990000      3.234560000     -1.448041000
H        6.951069000      3.265643000      0.294285000
C        7.180009000      5.196469000     -0.692926000
H        6.742236000      5.782934000     -1.526965000
H        8.257723000      5.064387000     -0.909967000
H        7.098411000      5.812640000      0.226153000
C        1.936955000      0.053467000      5.098355000
H        1.316441000      0.031380000      6.006782000
C        2.321175000      1.281440000      4.538278000
H        1.971076000      2.224608000      4.987278000
C        3.152398000      1.328432000      3.403974000
C        3.619080000      0.106739000      2.857629000
C        3.178559000     -1.140041000      3.361299000
C        2.342229000     -1.145782000      4.494358000
H        2.021731000     -2.110127000      4.919610000
C        5.823646000      0.518563000      2.072268000
H        5.844139000      1.187012000      2.961843000
H        6.163084000      1.108937000      1.199290000
C        6.744107000     -0.675027000      2.305605000
H        6.625232000     -1.375394000      1.452765000
H        6.413919000     -1.220959000      3.215408000
C        8.205697000     -0.249107000      2.446533000
H        8.564794000      0.267553000      1.531615000
H        8.866987000     -1.121051000      2.617643000
H        8.349146000      0.447495000      3.298544000
C        0.310831000     -2.942499000      0.599929000
C        1.219412000     -2.754552000      1.656392000
H        0.840352000     -2.723192000      2.690035000
C        2.601888000     -2.626581000      1.438984000
C        3.085480000     -2.657219000      0.107962000
C        2.182321000     -2.728512000     -0.981895000
C        0.809118000     -2.897513000     -0.718186000
H        0.123022000     -3.008860000     -1.571002000
C        5.053462000     -3.912284000     -0.219836000
H        4.497213000     -4.545286000     -0.951270000
H        4.987469000     -4.426223000      0.768736000
C        6.502727000     -3.749647000     -0.648009000
H        7.017033000     -3.087023000      0.080450000
H        6.527050000     -3.215239000     -1.621858000
C        7.230931000     -5.089425000     -0.753998000
H        6.749777000     -5.757511000     -1.497934000
H        7.241389000     -5.625761000      0.217266000
H        8.283713000     -4.948006000     -1.066659000
C        0.478521000     -0.003936000     -4.299971000
H       -0.374550000      0.004386000     -4.996056000
C        1.013814000     -1.225219000     -3.864346000
H        0.569529000     -2.173961000     -4.203166000
C        2.120077000     -1.256701000     -2.995477000
C        2.679988000     -0.025450000     -2.579316000
C        2.131781000      1.215955000     -2.980352000
C        1.024977000      1.206980000     -3.849331000
H        0.590468000      2.163306000     -4.179544000
C        5.026848000     -0.085373000     -2.401801000
H        5.091474000      0.742734000     -3.147788000
H        5.107627000     -1.038004000     -2.978191000
C        6.128132000      0.021332000     -1.367495000
H        5.961323000     -0.784587000     -0.627140000
H        5.982425000      0.978389000     -0.831133000
C        7.526462000     -0.062543000     -1.973437000
H        7.710037000      0.750063000     -2.707647000
H        7.691833000     -1.025871000     -2.500367000
H        8.305537000      0.019915000     -1.189145000
C        3.430763000      2.633989000      2.680002000
H        4.485399000      2.709492000      2.362590000
H        3.226876000      3.478791000      3.368220000
C        3.534094000     -2.414685000      2.622419000
H        3.449975000     -3.276085000      3.316028000
H        4.572094000     -2.368132000      2.251124000
C        2.648950000     -2.559408000     -2.418664000
H        3.753535000     -2.578758000     -2.442905000
H        2.279348000     -3.403148000     -3.035288000
C        2.686864000      2.502906000     -2.394451000
H        2.375860000      3.354361000     -3.033291000
H        3.791387000      2.475048000     -2.376330000
165
1-N2, E = -4215.890713 au
Rh      -2.165887000     -0.016164000     -0.097624000
P       -2.446830000      2.345288000     -0.142301000
P       -2.413068000     -2.380828000     -0.056117000
O        4.393619000      2.690092000     -0.043271000
O        4.411807000      0.097609000      1.781134000
O        4.427688000     -2.608996000     -0.137725000
O        3.788949000     -0.007520000     -1.730329000
N       -0.093521000     -0.000181000      0.012989000
N        1.025328000      0.006063000      0.051152000
C       -2.552502000      0.029093000      1.862386000
C       -1.558027000      0.063111000      2.847554000
H       -0.486919000      0.065999000      2.597831000
C       -1.950541000      0.094280000      4.200829000
H       -1.170564000      0.120704000      4.976218000
C       -3.312340000      0.090771000      4.550084000
H       -3.606912000      0.115048000      5.609780000
C       -4.296007000      0.055999000      3.552969000
H       -5.361321000      0.052793000      3.828997000
C       -3.936204000      0.024712000      2.189458000
C       -4.846385000     -0.012318000      1.041828000
C       -6.252116000     -0.021992000      1.090473000
H       -6.772012000     -0.000189000      2.059785000
C       -6.994725000     -0.059723000     -0.098639000
H       -8.094042000     -0.067000000     -0.057682000
C       -6.339312000     -0.088381000     -1.340381000
H       -6.924327000     -0.118599000     -2.272491000
C       -4.931494000     -0.078457000     -1.402820000
H       -4.436342000     -0.102465000     -2.386036000
C       -4.184547000     -0.039421000     -0.217456000
C       -2.474483000      2.950108000     -1.874237000
C       -2.311556000      2.038515000     -2.933223000
H       -2.140215000      0.972423000     -2.717066000
C       -2.345836000      2.479024000     -4.264910000
H       -2.221178000      1.756873000     -5.085379000
C       -2.533375000      3.840499000     -4.545100000
H       -2.559077000      4.189624000     -5.588138000
C       -2.689821000      4.759415000     -3.492361000
H       -2.837491000      5.827598000     -3.710428000
C       -2.665943000      4.318398000     -2.162818000
H       -2.810823000      5.042382000     -1.346167000
C       -4.027191000      2.959196000      0.562522000
C       -4.155472000      3.137814000      1.955815000
H       -3.307787000      2.948316000      2.630116000
C       -5.386026000      3.525600000      2.505080000
H       -5.474765000      3.659738000      3.593432000
C       -6.497344000      3.729841000      1.673710000
H       -7.462805000      4.030335000      2.107608000
C       -6.374935000      3.548880000      0.286702000
H       -7.244147000      3.700185000     -0.370283000
C       -5.147808000      3.165745000     -0.269246000
H       -5.065918000      3.011427000     -1.354159000
C       -1.203764000      3.408870000      0.741606000
H       -1.476090000      4.456048000      0.486507000
H       -1.427524000      3.281957000      1.818739000
C       -2.477120000     -3.010513000     -1.777376000
C       -2.245494000     -2.124195000     -2.845478000
H       -1.997757000     -1.070039000     -2.640117000
C       -2.292921000     -2.577393000     -4.172152000
H       -2.112544000     -1.874654000     -4.999129000
C       -2.562717000     -3.928131000     -4.438265000
H       -2.600115000     -4.287701000     -5.477388000
C       -2.783034000     -4.823192000     -3.376675000
H       -2.991205000     -5.883403000     -3.584037000
C       -2.744497000     -4.368786000     -2.051645000
H       -2.936886000     -5.072865000     -1.227406000
C       -3.964432000     -2.989702000      0.712806000
C       -5.107769000     -3.246245000     -0.072847000
H       -5.064304000     -3.133990000     -1.164950000
C       -6.310686000     -3.622314000      0.538170000
H       -7.197781000     -3.813158000     -0.083672000
C       -6.387040000     -3.744234000      1.934879000
H       -7.333811000     -4.038794000      2.411896000
C       -5.253916000     -3.487081000      2.720898000
H       -5.307006000     -3.572560000      3.816427000
C       -4.047122000     -3.107402000      2.116163000
H       -3.181905000     -2.874616000      2.754001000
C       -1.131423000     -3.421413000      0.804489000
H       -1.330124000     -3.296144000      1.886668000
H       -1.395964000     -4.472044000      0.555189000
C        0.254154000      3.125951000      0.493068000
C        0.802545000      3.023239000     -0.798366000
H        0.147884000      3.088858000     -1.680244000
C        2.175689000      2.801717000     -0.996387000
C        3.030554000      2.758509000      0.134454000
C        2.495136000      2.800004000      1.443742000
C        1.109441000      2.966606000      1.595969000
H        0.686950000      2.986314000      2.613556000
C        5.014599000      3.977238000     -0.191432000
H        4.860945000      4.576208000      0.738034000
H        4.522792000      4.539427000     -1.020496000
C        6.497309000      3.797204000     -0.474432000
H        6.614669000      3.199577000     -1.403527000
H        6.945168000      3.191810000      0.342793000
C        7.227447000      5.133990000     -0.606658000
H        6.811560000      5.745118000     -1.434225000
H        8.304392000      4.982291000     -0.814818000
H        7.149093000      5.735139000      0.322644000
C        1.770650000      0.021084000      5.010247000
H        1.124138000     -0.003800000      5.900489000
C        2.178297000      1.250346000      4.470303000
H        1.820718000      2.192516000      4.915652000
C        3.048109000      1.301944000      3.365092000
C        3.527620000      0.080984000      2.825816000
C        3.071809000     -1.167879000      3.313623000
C        2.196342000     -1.176255000      4.416694000
H        1.865866000     -2.141925000      4.831229000
C        5.755012000      0.499106000      2.099741000
H        5.756326000      1.150020000      3.002464000
H        6.103969000      1.108828000      1.243567000
C        6.682137000     -0.691413000      2.323310000
H        6.570844000     -1.380590000      1.460686000
H        6.350608000     -1.251817000      3.223753000
C        8.140350000     -0.258662000      2.476864000
H        8.500608000      0.270891000      1.569744000
H        8.806283000     -1.128496000      2.641021000
H        8.275605000      0.428958000      3.337555000
C        0.314533000     -3.116382000      0.515800000
C        1.190940000     -2.900082000      1.592317000
H        0.790371000     -2.893433000      2.618643000
C        2.568639000     -2.702677000      1.403204000
C        3.072763000     -2.698461000      0.081132000
C        2.192715000     -2.796041000     -1.026559000
C        0.829957000     -3.041198000     -0.791337000
H        0.158388000     -3.151372000     -1.655949000
C        5.076727000     -3.886743000     -0.234035000
H        4.536273000     -4.527905000     -0.970338000
H        5.022861000     -4.411097000      0.750101000
C        6.522335000     -3.690195000     -0.661028000
H        7.023326000     -3.020776000      0.070343000
H        6.535970000     -3.151153000     -1.632429000
C        7.278796000     -5.013760000     -0.773230000
H        6.811421000     -5.688546000     -1.519972000
H        7.300482000     -5.554230000      0.195598000
H        8.328409000     -4.849072000     -1.085386000
C        0.476613000      0.015828000     -4.255972000
H       -0.379167000      0.024375000     -4.948902000
C        1.025747000     -1.204968000     -3.836064000
H        0.587892000     -2.154191000     -4.181651000
C        2.143865000     -1.237527000     -2.982956000
C        2.704067000     -0.004862000     -2.564877000
C        2.146141000      1.237389000     -2.956670000
C        1.026045000      1.226607000     -3.808170000
H        0.588493000      2.182790000     -4.134671000
C        5.055684000     -0.054884000     -2.403564000
H        5.124161000      0.785190000     -3.136240000
H        5.138489000     -0.998297000     -2.995333000
C        6.153417000      0.034408000     -1.362944000
H        5.983106000     -0.784560000     -0.638031000
H        6.002065000      0.980268000     -0.808910000
C        7.555267000     -0.034853000     -1.961855000
H        7.741341000      0.792368000     -2.679026000
H        7.725971000     -0.987256000     -2.506746000
H        8.329719000      0.033892000     -1.171618000
C        3.365968000      2.618785000      2.677262000
H        4.426998000      2.675679000      2.378688000
H        3.173647000      3.448782000      3.386558000
C        3.468205000     -2.447294000      2.602557000
H        3.389381000     -3.296771000      3.311242000
H        4.512818000     -2.381870000      2.253547000
C        2.685004000     -2.552987000     -2.444519000
H        3.789783000     -2.547344000     -2.445966000
H        2.347450000     -3.375272000     -3.106845000
C        2.705355000      2.536314000     -2.398056000
H        2.416742000      3.368552000     -3.071643000
H        3.808750000      2.493866000     -2.361017000
94
2-DCM, E = -3600.115109 au
Rh       0.078218000     -0.218305000     -0.075978000
Cl       0.141482000     -2.515919000     -1.384333000
Cl      -1.570008000     -3.777094000      0.711681000
P       -2.266748000      0.122363000     -0.031575000
P        2.419973000     -0.382528000      0.155948000
C        0.203898000      1.454851000      1.010185000
C        0.164055000      1.500363000      2.411747000
H        0.066302000      0.581455000      3.007983000
C        0.263692000      2.744445000      3.066527000
H        0.230400000      2.781562000      4.166045000
C        0.411071000      3.929525000      2.322981000
H        0.490406000      4.896264000      2.842137000
C        0.459645000      3.881715000      0.922668000
H        0.577655000      4.811157000      0.345611000
C        0.354828000      2.647731000      0.252151000
C        0.377810000      2.429817000     -1.194963000
C        0.484728000      3.416905000     -2.194722000
H        0.570178000      4.475272000     -1.905465000
C        0.474707000      3.061708000     -3.550335000
H        0.555614000      3.840509000     -4.322701000
C        0.364030000      1.712644000     -3.923801000
H        0.360740000      1.430402000     -4.987891000
C        0.259113000      0.706356000     -2.941415000
H        0.180612000     -0.347761000     -3.247487000
C        0.260546000      1.067753000     -1.587323000
C       -3.204341000     -0.993557000     -1.155374000
C       -2.836308000     -1.050056000     -2.519376000
H       -2.015731000     -0.421134000     -2.893310000
C       -3.502311000     -1.919324000     -3.396128000
H       -3.213791000     -1.949044000     -4.457569000
C       -4.525989000     -2.755371000     -2.918128000
H       -5.043809000     -3.441800000     -3.604578000
C       -4.885348000     -2.712171000     -1.561233000
H       -5.683690000     -3.366761000     -1.180713000
C       -4.232207000     -1.834503000     -0.681290000
H       -4.516875000     -1.813303000      0.380093000
C        2.528812000     -1.086026000      1.844160000
C        1.565079000     -2.069082000      2.170873000
H        0.872368000     -2.446262000      1.399115000
C        1.507521000     -2.602688000      3.465701000
H        0.757092000     -3.371007000      3.706358000
C        2.413670000     -2.160988000      4.444226000
H        2.370895000     -2.575719000      5.462403000
C        3.382697000     -1.198041000      4.118695000
H        4.101689000     -0.862236000      4.880862000
C        3.444179000     -0.658221000      2.823893000
H        4.203657000      0.097674000      2.577466000
C       -2.967102000     -0.174394000      1.635620000
C       -2.228886000     -0.922057000      2.573619000
H       -1.232565000     -1.306935000      2.308492000
C       -2.754181000     -1.179220000      3.847868000
H       -2.165395000     -1.758034000      4.575327000
C       -4.024338000     -0.691426000      4.192787000
H       -4.437261000     -0.889276000      5.193274000
C       -4.766869000      0.054227000      3.261905000
H       -5.761825000      0.439038000      3.531152000
C       -4.243003000      0.315679000      1.987654000
H       -4.823585000      0.908776000      1.265155000
C       -2.805739000      1.825211000     -0.462383000
C       -3.190198000      2.174377000     -1.772260000
H       -3.262879000      1.410607000     -2.557709000
C       -3.491573000      3.507567000     -2.084746000
H       -3.789119000      3.769185000     -3.110962000
C       -3.417522000      4.499981000     -1.095287000
H       -3.656214000      5.545083000     -1.343305000
C       -3.044886000      4.153896000      0.212796000
H       -2.983897000      4.924410000      0.995623000
C       -2.734108000      2.825145000      0.531455000
H       -2.423596000      2.570579000      1.555221000
C        3.206048000     -1.609066000     -0.955020000
C        3.061982000     -1.443839000     -2.351129000
H        2.505825000     -0.581153000     -2.749087000
C        3.630038000     -2.377543000     -3.229226000
H        3.521277000     -2.240654000     -4.315593000
C        4.333073000     -3.483374000     -2.723771000
H        4.775631000     -4.217031000     -3.414044000
C        4.472106000     -3.651343000     -1.337017000
H        5.025266000     -4.515076000     -0.938655000
C        3.912668000     -2.718256000     -0.450664000
H        4.027074000     -2.853147000      0.634984000
C        3.485584000      1.105677000      0.084439000
C        3.355095000      2.116060000      1.063765000
H        2.643261000      2.004377000      1.892297000
C        4.135794000      3.276797000      0.982183000
H        4.022437000      4.054761000      1.751718000
C        5.042816000      3.450244000     -0.074558000
H        5.649368000      4.366080000     -0.137788000
C        5.177625000      2.448134000     -1.047167000
H        5.892471000      2.571150000     -1.874267000
C        4.407842000      1.278705000     -0.969437000
H        4.536537000      0.497943000     -1.731326000
C       -1.205259000     -3.681115000     -1.014688000
H       -2.100223000     -3.334379000     -1.558876000
H       -0.843090000     -4.661219000     -1.370210000
92
2-OH2, E = -2717.447462 au
Rh       0.053502000     -0.333676000     -0.127956000
P       -2.296329000     -0.323447000     -0.066901000
P        2.377896000     -0.394011000      0.093288000
O        0.107152000     -2.246384000     -1.353345000
H        0.886478000     -2.282755000     -1.950818000
H       -0.694068000     -2.341291000     -1.917530000
C        0.000790000      1.238660000      1.100781000
C       -0.020520000      1.157297000      2.502613000
H       -0.013028000      0.180434000      3.010761000
C       -0.042144000      2.339236000      3.269749000
H       -0.057646000      2.273987000      4.368483000
C       -0.039853000      3.596849000      2.638323000
H       -0.053721000      4.514913000      3.244515000
C       -0.021102000      3.682732000      1.238284000
H       -0.020063000      4.668961000      0.749522000
C       -0.003755000      2.509437000      0.459368000
C        0.010956000      2.425178000     -1.002253000
C       -0.037236000      3.499564000     -1.912711000
H       -0.086333000      4.531352000     -1.532612000
C       -0.030293000      3.265179000     -3.294827000
H       -0.071262000      4.111745000     -3.995725000
C        0.032031000      1.951302000     -3.785344000
H        0.044366000      1.763888000     -4.870081000
C        0.080205000      0.861239000     -2.892471000
H        0.131169000     -0.162519000     -3.292580000
C        0.060452000      1.097060000     -1.510157000
C       -2.978407000     -1.545916000     -1.263179000
C       -2.607087000     -1.451359000     -2.627767000
H       -1.993550000     -0.604424000     -2.971826000
C       -3.043736000     -2.417934000     -3.548941000
H       -2.762276000     -2.326705000     -4.609021000
C       -3.843433000     -3.490175000     -3.120489000
H       -4.183797000     -4.247599000     -3.842023000
C       -4.208975000     -3.589460000     -1.769240000
H       -4.837367000     -4.426162000     -1.429012000
C       -3.779561000     -2.626708000     -0.841998000
H       -4.069070000     -2.716657000      0.215006000
C        2.475234000     -1.251553000      1.709096000
C        1.677567000     -2.413698000      1.851894000
H        1.149687000     -2.832734000      0.978081000
C        1.584290000     -3.054233000      3.096001000
H        0.971713000     -3.962903000      3.198446000
C        2.277020000     -2.538962000      4.204487000
H        2.202306000     -3.038907000      5.181693000
C        3.074319000     -1.391935000      4.061883000
H        3.626887000     -0.994963000      4.926531000
C        3.175758000     -0.745542000      2.819845000
H        3.800093000      0.153504000      2.715507000
C       -2.899895000     -0.886638000      1.565925000
C       -2.064155000     -1.722926000      2.333846000
H       -1.063482000     -1.996551000      1.961819000
C       -2.494730000     -2.204645000      3.577632000
H       -1.831589000     -2.849749000      4.173374000
C       -3.765172000     -1.853021000      4.061671000
H       -4.103744000     -2.225301000      5.040123000
C       -4.603313000     -1.023150000      3.298701000
H       -5.599011000     -0.747936000      3.677350000
C       -4.176497000     -0.539104000      2.052977000
H       -4.833460000      0.114589000      1.460078000
C       -3.119859000      1.277482000     -0.390843000
C       -3.668977000      1.595368000     -1.649056000
H       -3.708541000      0.843543000     -2.448883000
C       -4.180545000      2.879212000     -1.886297000
H       -4.607098000      3.119375000     -2.871432000
C       -4.152285000      3.849803000     -0.873043000
H       -4.553913000      4.856390000     -1.063107000
C       -3.618439000      3.531250000      0.385479000
H       -3.595364000      4.284963000      1.186471000
C       -3.098472000      2.253292000      0.630214000
H       -2.668759000      2.019841000      1.615220000
C        3.143943000     -1.532902000     -1.125181000
C        2.924100000     -1.277480000     -2.500450000
H        2.365542000     -0.378896000     -2.807435000
C        3.447731000     -2.147798000     -3.470159000
H        3.283302000     -1.937828000     -4.537854000
C        4.187777000     -3.275967000     -3.077815000
H        4.596122000     -3.958470000     -3.837927000
C        4.412011000     -3.526752000     -1.714857000
H        4.999302000     -4.404383000     -1.405831000
C        3.893754000     -2.661486000     -0.738310000
H        4.073461000     -2.864101000      0.327699000
C        3.442395000      1.088957000      0.139023000
C        3.166197000      2.123384000      1.062274000
H        2.336338000      2.031426000      1.774872000
C        3.958998000      3.278956000      1.072303000
H        3.734010000      4.077850000      1.794404000
C        5.021587000      3.419979000      0.165981000
H        5.636745000      4.332175000      0.174214000
C        5.299884000      2.392979000     -0.748857000
H        6.135493000      2.493801000     -1.457296000
C        4.517450000      1.229424000     -0.764520000
H        4.749793000      0.429597000     -1.481702000
91
2-N2, E = -2750.475192 au
Rh       0.042382000     -0.395764000     -0.203885000
P       -2.334349000     -0.327699000     -0.077536000
P        2.396554000     -0.383401000      0.056583000
C       -0.008291000      1.085337000      1.160191000
C       -0.041822000      0.893953000      2.550567000
H       -0.044415000     -0.118916000      2.981990000
C       -0.066971000      2.013744000      3.405612000
H       -0.092103000      1.865430000      4.495930000
C       -0.056644000      3.315330000      2.870237000
H       -0.074732000      4.184760000      3.544266000
C       -0.024431000      3.508826000      1.481712000
H       -0.017456000      4.529675000      1.071175000
C       -0.001882000      2.398180000      0.615854000
C        0.026368000      2.429260000     -0.847783000
C        0.005564000      3.579013000     -1.663514000
H       -0.029161000      4.573482000     -1.193498000
C        0.021463000      3.466679000     -3.059793000
H        0.002480000      4.372255000     -3.683564000
C        0.063202000      2.200249000     -3.663743000
H        0.079643000      2.107297000     -4.760365000
C        0.085947000      1.033856000     -2.871950000
H        0.120964000      0.049383000     -3.361229000
C        0.062562000      1.154710000     -1.477752000
C       -3.168340000     -1.343444000     -1.358555000
C       -2.843635000     -1.133909000     -2.717444000
H       -2.101516000     -0.370724000     -2.995331000
C       -3.462726000     -1.899066000     -3.715325000
H       -3.208963000     -1.725354000     -4.771743000
C       -4.397448000     -2.887703000     -3.367250000
H       -4.878308000     -3.491685000     -4.151042000
C       -4.712960000     -3.107169000     -2.017770000
H       -5.441620000     -3.883431000     -1.740301000
C       -4.104464000     -2.339294000     -1.013006000
H       -4.359108000     -2.517931000      0.041626000
C        2.511741000     -1.340655000      1.614947000
C        1.801137000     -2.565139000      1.653916000
H        1.327176000     -2.958764000      0.739550000
C        1.737382000     -3.309088000      2.840572000
H        1.193364000     -4.265603000      2.858068000
C        2.379545000     -2.837962000      3.997795000
H        2.330214000     -3.419186000      4.930589000
C        3.099280000     -1.633045000      3.957786000
H        3.618563000     -1.272139000      4.858103000
C        3.168013000     -0.883136000      2.773063000
H        3.738186000      0.056123000      2.750202000
C       -2.822027000     -1.069636000      1.521339000
C       -1.953333000     -2.014697000      2.104651000
H       -1.000236000     -2.269325000      1.610930000
C       -2.285790000     -2.632235000      3.317730000
H       -1.595298000     -3.360635000      3.768546000
C       -3.495602000     -2.311544000      3.954615000
H       -3.759315000     -2.791929000      4.908649000
C       -4.369372000     -1.377230000      3.374468000
H       -5.318845000     -1.128539000      3.871584000
C       -4.038295000     -0.755155000      2.161148000
H       -4.724130000     -0.021343000      1.712532000
C       -3.108400000      1.330003000     -0.147503000
C       -3.649098000      1.828057000     -1.350577000
H       -3.689731000      1.196241000     -2.248241000
C       -4.149264000      3.136586000     -1.406008000
H       -4.568287000      3.516840000     -2.349349000
C       -4.121741000      3.953004000     -0.264754000
H       -4.518065000      4.978436000     -0.310921000
C       -3.593990000      3.455848000      0.937122000
H       -3.569157000      4.088382000      1.836836000
C       -3.081636000      2.153128000      0.999505000
H       -2.651989000      1.783242000      1.941462000
C        3.289855000     -1.370419000     -1.199335000
C        3.076448000     -1.077290000     -2.564041000
H        2.381689000     -0.273196000     -2.850838000
C        3.757391000     -1.802913000     -3.551194000
H        3.591287000     -1.568723000     -4.613290000
C        4.645848000     -2.827522000     -3.184900000
H        5.174790000     -3.400542000     -3.960978000
C        4.859887000     -3.119593000     -1.828752000
H        5.558951000     -3.918539000     -1.539825000
C        4.188782000     -2.392534000     -0.833736000
H        4.365870000     -2.620810000      0.227601000
C        3.339725000      1.174402000      0.225045000
C        3.069035000      2.072089000      1.283079000
H        2.311336000      1.835531000      2.040623000
C        3.771322000      3.281578000      1.371447000
H        3.550743000      3.970187000      2.200576000
C        4.736416000      3.615616000      0.408940000
H        5.280469000      4.569328000      0.479856000
C        5.008073000      2.727009000     -0.642370000
H        5.767453000      2.977784000     -1.397768000
C        4.318022000      1.510265000     -0.736169000
H        4.548001000      0.820569000     -1.559972000
N        0.070540000     -1.934888000     -1.551988000
N        0.082586000     -2.827944000     -2.231157000