RuPC1 I A SCF= -2199.90533475 a.u. Zero-point correction= 0.662264 a.u. 44 -3.958496000 -1.017395000 1.901165000 15 -3.316206000 0.255327000 0.079400000 7 -2.017019000 -1.880622000 1.871870000 6 -0.969686000 -1.386238000 2.548862000 6 0.281578000 -1.983219000 2.528712000 6 0.455240000 -3.141747000 1.775896000 6 -0.623069000 -3.651458000 1.068623000 6 -1.852094000 -2.994150000 1.127144000 6 -3.054508000 -3.436570000 0.392830000 6 -3.067519000 -4.508807000 -0.495948000 6 -4.260913000 -4.858640000 -1.114567000 6 -5.410545000 -4.136043000 -0.818633000 6 -5.325623000 -3.066688000 0.065252000 7 -4.167800000 -2.715278000 0.642676000 6 -2.628736000 -0.758465000 -1.293557000 6 -3.450139000 -1.272243000 -2.303177000 6 -2.939941000 -2.169921000 -3.237338000 6 -1.605059000 -2.564063000 -3.177745000 6 -0.777697000 -2.050170000 -2.182306000 6 -1.286136000 -1.155904000 -1.244077000 6 -4.656404000 1.244429000 -0.685798000 6 -4.506224000 2.596971000 -1.010398000 6 -5.557917000 3.292646000 -1.604322000 6 -6.759166000 2.646438000 -1.885870000 6 -6.919438000 1.301879000 -1.556791000 6 -5.877707000 0.610271000 -0.947385000 6 -1.984254000 1.478130000 0.380742000 6 -1.217058000 1.989827000 -0.675237000 6 -0.252857000 2.962965000 -0.435168000 6 -0.044470000 3.439025000 0.858813000 6 -0.805428000 2.942124000 1.912294000 6 -1.770583000 1.965727000 1.672673000 1 -1.158179000 -0.479689000 3.112242000 1 1.095524000 -1.546107000 3.094158000 1 1.417823000 -3.639875000 1.740811000 1 -0.510964000 -4.549162000 0.473755000 1 -2.159976000 -5.059184000 -0.709852000 1 -4.291220000 -5.688881000 -1.811648000 1 -6.367606000 -4.384957000 -1.261223000 1 -6.197747000 -2.475006000 0.339220000 1 -4.488514000 -0.964666000 -2.373522000 1 -3.587298000 -2.554745000 -4.018677000 1 -1.208454000 -3.257242000 -3.912341000 1 0.267367000 -2.340107000 -2.135506000 1 -0.629969000 -0.762145000 -0.470527000 1 -3.574789000 3.112956000 -0.803468000 1 -5.432664000 4.341721000 -1.851839000 1 -7.573214000 3.191697000 -2.353545000 1 -7.862715000 0.797460000 -1.736474000 1 -6.029507000 -0.425410000 -0.654272000 1 -1.377110000 1.627508000 -1.686871000 1 0.335759000 3.351955000 -1.259245000 1 0.708767000 4.197787000 1.042822000 1 -0.649666000 3.314101000 2.919670000 1 -2.366626000 1.576878000 2.492241000 6 -4.499721000 -1.280747000 4.097137000 6 -4.071369000 0.070526000 3.855327000 1 -3.243632000 0.570177000 4.339833000 6 -4.981601000 0.654489000 2.933623000 6 -5.970827000 -0.328942000 2.587039000 6 -5.647212000 -1.520784000 3.315880000 1 -4.016028000 -1.992182000 4.751890000 1 -4.927254000 1.666277000 2.547781000 1 -6.203364000 -2.446309000 3.242011000 6 -7.179927000 -0.221433000 1.728829000 8 -7.661285000 -1.196349000 1.173998000 7 -7.679638000 1.044440000 1.627048000 7 -8.796845000 1.280762000 0.875993000 1 -7.261663000 1.783336000 2.179514000 6 -9.119582000 2.505942000 0.692624000 6 -10.363983000 2.773910000 -0.105896000 1 -10.710603000 1.826420000 -0.524539000 1 -10.109481000 3.442183000 -0.939038000 6 -11.463479000 3.416717000 0.747332000 1 -12.349482000 3.619319000 0.142538000 1 -11.751761000 2.749920000 1.563470000 1 -11.133613000 4.364725000 1.182477000 6 -8.332840000 3.680694000 1.217762000 1 -7.282467000 3.601010000 0.909327000 1 -8.729612000 4.617739000 0.825318000 1 -8.370566000 3.741363000 2.312160000 RuPC1 I AH SCF= -2200.21210286 a.u. Zero-point correction=0.675076 a.u. 44 -3.920296000 -1.129010000 1.849772000 15 -3.313884000 0.235048000 0.086172000 7 -1.976131000 -1.946005000 1.765466000 6 -0.930362000 -1.468643000 2.457221000 6 0.325007000 -2.056833000 2.412187000 6 0.504462000 -3.186629000 1.619145000 6 -0.572696000 -3.677315000 0.894555000 6 -1.804366000 -3.030707000 0.978658000 6 -3.006025000 -3.455685000 0.233568000 6 -3.017994000 -4.493258000 -0.696094000 6 -4.213210000 -4.832921000 -1.316417000 6 -5.370251000 -4.136648000 -0.982031000 6 -5.283730000 -3.103458000 -0.058943000 7 -4.125421000 -2.757550000 0.520049000 6 -2.596608000 -0.691738000 -1.327578000 6 -3.383801000 -1.184651000 -2.374213000 6 -2.825068000 -2.013311000 -3.344019000 6 -1.476818000 -2.358317000 -3.281681000 6 -0.683452000 -1.861914000 -2.249881000 6 -1.238558000 -1.035016000 -1.277244000 6 -4.724963000 1.180744000 -0.619734000 6 -4.674663000 2.563372000 -0.824745000 6 -5.757677000 3.227966000 -1.400780000 6 -6.895695000 2.520492000 -1.782277000 6 -6.962408000 1.144901000 -1.561528000 6 -5.889027000 0.484152000 -0.971576000 6 -2.050500000 1.507264000 0.437248000 6 -1.350717000 2.120950000 -0.612088000 6 -0.426959000 3.125180000 -0.343559000 6 -0.190700000 3.526807000 0.971146000 6 -0.881925000 2.924605000 2.018183000 6 -1.808780000 1.918687000 1.751247000 1 -1.119572000 -0.584955000 3.055052000 1 1.137240000 -1.635724000 2.992223000 1 1.469507000 -3.678425000 1.566511000 1 -0.455299000 -4.554105000 0.270172000 1 -2.107887000 -5.027681000 -0.937611000 1 -4.242046000 -5.638003000 -2.042358000 1 -6.327968000 -4.384955000 -1.423484000 1 -6.158574000 -2.532866000 0.244355000 1 -4.430579000 -0.912415000 -2.454864000 1 -3.443330000 -2.378743000 -4.157366000 1 -1.042297000 -2.995767000 -4.044481000 1 0.372289000 -2.109293000 -2.204672000 1 -0.606692000 -0.650098000 -0.479469000 1 -3.786611000 3.125578000 -0.555148000 1 -5.696981000 4.297574000 -1.575121000 1 -7.716496000 3.036720000 -2.272601000 1 -7.840233000 0.580903000 -1.864977000 1 -5.955767000 -0.584783000 -0.789612000 1 -1.527126000 1.811208000 -1.638566000 1 0.111502000 3.593442000 -1.160410000 1 0.533416000 4.307755000 1.177093000 1 -0.698329000 3.235585000 3.041228000 1 -2.345226000 1.446619000 2.568484000 6 -4.464944000 -1.583176000 4.038618000 6 -3.984619000 -0.230424000 3.924025000 1 -3.128116000 0.181551000 4.440410000 6 -4.861843000 0.481878000 3.076315000 6 -5.897120000 -0.429128000 2.645397000 6 -5.616635000 -1.707743000 3.244498000 1 -4.012414000 -2.369523000 4.626339000 1 -4.773181000 1.525342000 2.797802000 1 -6.209445000 -2.601521000 3.097393000 6 -7.066618000 -0.150774000 1.833008000 8 -7.736026000 -0.960054000 1.214839000 7 -7.437492000 1.214973000 1.781859000 7 -8.636552000 1.412829000 1.139618000 1 -7.307660000 1.772236000 2.620742000 6 -9.110589000 2.557728000 0.777871000 6 -10.426623000 2.596185000 0.077705000 1 -10.776445000 1.581748000 -0.135194000 1 -10.259927000 3.101784000 -0.881200000 6 -11.473661000 3.373603000 0.895399000 1 -12.413464000 3.392989000 0.343083000 1 -11.654749000 2.895163000 1.859923000 1 -11.163923000 4.406764000 1.066030000 6 -8.365206000 3.802009000 1.105424000 1 -7.290264000 3.643076000 0.977328000 1 -8.698829000 4.619482000 0.465713000 1 -8.563289000 4.091973000 2.145265000 1 -9.074977000 0.517959000 0.885051000 RuPC1 II A SCF= -2199.91038495 a.u. Zero-point correction= 0.662518 a.u. 44 -3.958848000 -1.040342000 1.922433000 15 -3.387244000 0.345190000 0.160733000 7 -2.010353000 -1.877085000 1.791548000 6 -0.948649000 -1.407673000 2.463831000 6 0.306357000 -1.991094000 2.378566000 6 0.468241000 -3.108667000 1.563670000 6 -0.624967000 -3.591293000 0.860264000 6 -1.856546000 -2.948203000 0.985007000 6 -3.074928000 -3.362988000 0.260372000 6 -3.103683000 -4.384320000 -0.686624000 6 -4.311978000 -4.715557000 -1.285636000 6 -5.461393000 -4.028215000 -0.912066000 6 -5.360043000 -3.008823000 0.026804000 7 -4.188078000 -2.671330000 0.582864000 6 -2.686288000 -0.584161000 -1.267965000 6 -3.500831000 -1.075328000 -2.294601000 6 -2.975750000 -1.917973000 -3.270713000 6 -1.630905000 -2.279780000 -3.238152000 6 -0.809583000 -1.787159000 -2.227274000 6 -1.333450000 -0.948068000 -1.247282000 6 -4.757181000 1.325541000 -0.566785000 6 -4.641018000 2.691220000 -0.846059000 6 -5.696229000 3.376272000 -1.443051000 6 -6.871604000 2.706428000 -1.773826000 6 -6.999466000 1.348756000 -1.487002000 6 -5.953555000 0.666584000 -0.873206000 6 -2.084585000 1.589102000 0.501421000 6 -1.347473000 2.171787000 -0.539177000 6 -0.399448000 3.151628000 -0.265040000 6 -0.177194000 3.563147000 1.048678000 6 -0.907487000 2.994505000 2.087334000 6 -1.856641000 2.011120000 1.813931000 1 -1.129258000 -0.532365000 3.077160000 1 1.132283000 -1.575693000 2.943053000 1 1.433159000 -3.595992000 1.477810000 1 -0.522331000 -4.456622000 0.217541000 1 -2.196493000 -4.908239000 -0.960330000 1 -4.355039000 -5.506069000 -2.026805000 1 -6.429187000 -4.269081000 -1.335354000 1 -6.230240000 -2.449167000 0.366744000 1 -4.547130000 -0.793121000 -2.346529000 1 -3.619654000 -2.285129000 -4.063397000 1 -1.222518000 -2.930131000 -4.004772000 1 0.242928000 -2.051570000 -2.199513000 1 -0.680804000 -0.572940000 -0.461582000 1 -3.729573000 3.225882000 -0.601202000 1 -5.593791000 4.435015000 -1.658297000 1 -7.685800000 3.240945000 -2.253517000 1 -7.914829000 0.818534000 -1.733707000 1 -6.077380000 -0.383463000 -0.617785000 1 -1.517579000 1.858294000 -1.565460000 1 0.166089000 3.595614000 -1.077399000 1 0.563474000 4.327280000 1.259660000 1 -0.740687000 3.315838000 3.110224000 1 -2.428613000 1.567087000 2.622359000 6 -4.449692000 -1.476082000 4.091244000 6 -4.010676000 -0.112590000 3.954652000 1 -3.163251000 0.333192000 4.458295000 6 -4.929599000 0.565450000 3.113886000 6 -5.938310000 -0.373943000 2.698040000 6 -5.615733000 -1.630366000 3.316844000 1 -3.966372000 -2.246774000 4.675202000 1 -4.904875000 1.606569000 2.830053000 1 -6.188081000 -2.537533000 3.173664000 6 -7.169517000 -0.257487000 1.880491000 8 -7.722578000 -1.260477000 1.438023000 7 -7.730554000 0.968656000 1.668529000 7 -7.037216000 2.131583000 1.850010000 1 -8.570433000 0.944267000 1.097065000 6 -7.616805000 3.220533000 1.508258000 6 -6.852957000 4.499308000 1.708555000 1 -6.865094000 5.062209000 0.766707000 1 -5.811384000 4.248451000 1.928228000 6 -7.451231000 5.354094000 2.831347000 1 -6.895519000 6.287296000 2.943266000 1 -8.494644000 5.611139000 2.627656000 1 -7.415616000 4.816542000 3.782069000 6 -9.022502000 3.297245000 0.967989000 1 -9.742902000 2.903963000 1.693785000 1 -9.294869000 4.328809000 0.742733000 1 -9.123884000 2.718308000 0.042810000 RuPC1 II AH SCF= -2200.19783578 a.u. Zero-point correction=0.675017 a.u. 44 -3.992496000 -0.919849000 1.775024000 15 -3.382559000 0.318463000 -0.087537000 7 -2.035589000 -1.705389000 1.739449000 6 -0.994895000 -1.153186000 2.381654000 6 0.268874000 -1.724604000 2.383097000 6 0.462237000 -2.917595000 1.692230000 6 -0.609315000 -3.485164000 1.017449000 6 -1.850353000 -2.851582000 1.048706000 6 -3.045397000 -3.353052000 0.342270000 6 -3.039940000 -4.461450000 -0.500763000 6 -4.228137000 -4.864161000 -1.097430000 6 -5.393247000 -4.155725000 -0.826395000 6 -5.324595000 -3.049943000 0.011271000 7 -4.174159000 -2.647283000 0.568312000 6 -2.690002000 -0.721280000 -1.431626000 6 -3.515537000 -1.279028000 -2.414388000 6 -2.996258000 -2.183864000 -3.336563000 6 -1.649935000 -2.539804000 -3.289318000 6 -0.820224000 -1.982809000 -2.318860000 6 -1.336242000 -1.080736000 -1.392362000 6 -4.757028000 1.240679000 -0.888736000 6 -4.600703000 2.533500000 -1.404557000 6 -5.653112000 3.151197000 -2.079364000 6 -6.868843000 2.489378000 -2.246390000 6 -7.037242000 1.207915000 -1.723955000 6 -5.988065000 0.590647000 -1.046777000 6 -2.092134000 1.586555000 0.186123000 6 -1.316257000 2.068166000 -0.878336000 6 -0.376441000 3.071442000 -0.663659000 6 -0.199114000 3.605005000 0.612139000 6 -0.967194000 3.136368000 1.674287000 6 -1.909317000 2.132401000 1.460633000 1 -1.195512000 -0.221864000 2.897981000 1 1.076824000 -1.241766000 2.919292000 1 1.434234000 -3.398255000 1.679127000 1 -0.480988000 -4.411418000 0.471588000 1 -2.122222000 -5.002031000 -0.695196000 1 -4.243556000 -5.724982000 -1.756824000 1 -6.345934000 -4.446905000 -1.252267000 1 -6.208620000 -2.470339000 0.264034000 1 -4.562940000 -1.000548000 -2.477125000 1 -3.643235000 -2.601014000 -4.101178000 1 -1.245600000 -3.235882000 -4.016665000 1 0.233182000 -2.241925000 -2.286383000 1 -0.677348000 -0.649966000 -0.641345000 1 -3.657622000 3.058287000 -1.293199000 1 -5.515096000 4.146479000 -2.489062000 1 -7.676950000 2.966529000 -2.791474000 1 -7.976405000 0.679128000 -1.855972000 1 -6.124064000 -0.412016000 -0.650848000 1 -1.445133000 1.657304000 -1.875724000 1 0.220284000 3.435319000 -1.493156000 1 0.538436000 4.383220000 0.776595000 1 -0.828575000 3.548423000 2.668464000 1 -2.502776000 1.762143000 2.290884000 6 -4.456422000 -1.195778000 4.012699000 6 -4.057500000 0.162756000 3.754816000 1 -3.212873000 0.669213000 4.201849000 6 -5.003193000 0.737629000 2.872006000 6 -6.002471000 -0.261314000 2.572058000 6 -5.622113000 -1.459290000 3.276264000 1 -3.937922000 -1.897949000 4.650713000 1 -4.972148000 1.748619000 2.483168000 1 -6.163893000 -2.395539000 3.230823000 6 -7.218012000 -0.179570000 1.762428000 8 -7.737853000 -1.106223000 1.179723000 7 -7.823146000 1.093187000 1.627585000 7 -7.746699000 2.014136000 2.656040000 1 -8.736026000 1.051551000 1.178424000 6 -7.456766000 3.263766000 2.447806000 6 -7.496294000 4.207299000 3.596848000 1 -6.523581000 4.711054000 3.635927000 1 -7.638231000 3.669551000 4.538925000 6 -8.608719000 5.257734000 3.395933000 1 -8.603722000 5.939829000 4.246391000 1 -8.446560000 5.845281000 2.490299000 1 -9.591799000 4.786163000 3.342256000 6 -7.133877000 3.718778000 1.074033000 1 -8.061043000 3.828649000 0.497097000 1 -6.632767000 4.686120000 1.101770000 1 -6.528852000 2.968882000 0.552454000 1 -7.948106000 1.689977000 3.603925000 RuPC2 I A SCF= -2199.9121016 a.u. Zero-point correction=0.662031 a.u. 6 -5.715848000 -0.421836000 3.173775000 6 -4.597232000 -0.676797000 3.998381000 6 -3.710131000 0.449835000 3.889793000 6 -4.306629000 1.391892000 3.013907000 6 -5.562908000 0.861185000 2.555107000 44 -3.884831000 -0.465392000 1.857529000 15 -2.953131000 0.635792000 0.055741000 7 -2.271326000 -1.850652000 1.809170000 6 -1.141467000 -1.707433000 2.518169000 6 -0.118013000 -2.642116000 2.491681000 6 -0.271787000 -3.776215000 1.698032000 6 -1.434736000 -3.925092000 0.958309000 6 -2.419887000 -2.939268000 1.025100000 6 -3.678944000 -2.985651000 0.255968000 6 -3.975366000 -3.959924000 -0.693619000 6 -5.195214000 -3.907438000 -1.358905000 6 -6.091943000 -2.892778000 -1.046823000 6 -5.731494000 -1.952042000 -0.088438000 7 -4.544425000 -1.986592000 0.531932000 6 -6.551233000 1.517102000 1.681573000 7 -7.300171000 0.727120000 1.003800000 6 -6.625611000 3.019278000 1.624022000 7 -8.260001000 1.273302000 0.206051000 6 -8.712340000 0.550572000 -0.872353000 6 -9.866103000 1.194386000 -1.617660000 8 -8.215926000 -0.514533000 -1.193537000 6 -2.431021000 -0.490818000 -1.307701000 6 -3.252512000 -0.803841000 -2.395718000 6 -2.871659000 -1.784641000 -3.308538000 6 -1.667184000 -2.464648000 -3.150454000 6 -0.834275000 -2.148518000 -2.079860000 6 -1.212715000 -1.169849000 -1.165559000 6 -4.037936000 1.884835000 -0.747946000 6 -3.660557000 3.226833000 -0.870755000 6 -4.490013000 4.136448000 -1.524936000 6 -5.692576000 3.713943000 -2.083642000 6 -6.087416000 2.384042000 -1.945239000 6 -5.281973000 1.481371000 -1.256974000 6 -1.399279000 1.552013000 0.384910000 6 -0.597764000 1.994717000 -0.677185000 6 0.565735000 2.712177000 -0.426297000 6 0.944865000 2.994333000 0.886515000 6 0.157296000 2.557884000 1.946289000 6 -1.010771000 1.838330000 1.695361000 1 -1.070519000 -0.805062000 3.114304000 1 0.774275000 -2.480178000 3.084115000 1 0.504308000 -4.532500000 1.657075000 1 -1.576919000 -4.796779000 0.331892000 1 -3.259720000 -4.739026000 -0.925036000 1 -5.437545000 -4.652338000 -2.109157000 1 -7.058714000 -2.793583000 -1.526055000 1 -6.408519000 -1.146538000 0.184455000 1 -6.578764000 3.358890000 0.583091000 1 -7.559771000 3.382609000 2.068566000 1 -5.807740000 3.479574000 2.176326000 1 -8.580216000 2.223007000 0.352794000 1 -4.187748000 -0.279406000 -2.551899000 1 -3.519306000 -2.010848000 -4.149394000 1 -1.371532000 -3.224769000 -3.866160000 1 0.115016000 -2.659928000 -1.954741000 1 -0.551331000 -0.931765000 -0.335051000 1 -2.712809000 3.568035000 -0.467891000 1 -4.182508000 5.173097000 -1.613370000 1 -6.320669000 4.417353000 -2.620468000 1 -7.024126000 2.041148000 -2.375122000 1 -5.636367000 0.462666000 -1.121157000 1 -0.888169000 1.775496000 -1.701334000 1 1.178969000 3.051514000 -1.254329000 1 1.854235000 3.553563000 1.079662000 1 0.449502000 2.776267000 2.968203000 1 -1.626742000 1.493755000 2.520135000 1 -3.888439000 2.352751000 2.740259000 1 -2.780567000 0.581412000 4.427265000 1 -4.439366000 -1.557524000 4.604445000 1 -6.558147000 -1.080531000 3.005790000 6 -9.962509000 0.686842000 -3.051012000 1 -10.039703000 -0.400954000 -3.058887000 1 -10.837202000 1.107951000 -3.548812000 1 -9.074584000 0.960652000 -3.626934000 1 -9.764037000 2.285615000 -1.586953000 1 -10.781898000 0.954629000 -1.064140000 RuPC2 I AH SCF= -2200.21298672 a.u. Zero-point correction=0.675330 a.u. 6 -5.763322000 -0.535057000 3.097431000 6 -4.638714000 -0.752567000 3.898155000 6 -3.786750000 0.407127000 3.804183000 6 -4.404424000 1.347419000 2.965668000 6 -5.675443000 0.799001000 2.524142000 44 -3.943372000 -0.463327000 1.708416000 15 -2.870134000 0.621655000 -0.035840000 7 -2.316012000 -1.777509000 1.760930000 6 -1.215920000 -1.577415000 2.503263000 6 -0.180476000 -2.498166000 2.563577000 6 -0.289079000 -3.674648000 1.827646000 6 -1.418481000 -3.876936000 1.046575000 6 -2.415672000 -2.904356000 1.020804000 6 -3.632383000 -2.997171000 0.192126000 6 -3.872582000 -4.014899000 -0.727881000 6 -5.055215000 -4.005550000 -1.457656000 6 -5.974099000 -2.984126000 -1.241146000 6 -5.665142000 -1.998233000 -0.314356000 7 -4.517021000 -1.993085000 0.374806000 6 -6.625852000 1.495689000 1.730502000 7 -7.759010000 0.894545000 1.397913000 6 -6.426729000 2.929935000 1.376389000 7 -8.689143000 1.442368000 0.541752000 6 -8.858448000 0.788732000 -0.684234000 6 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2.705208000 -0.193709000 6 0.971895000 2.979706000 1.144722000 6 0.103840000 2.545582000 2.140969000 6 -1.046493000 1.834890000 1.800513000 1 -1.128828000 -0.769117000 3.132006000 1 0.778502000 -2.371192000 3.155770000 1 0.654397000 -4.404347000 1.682524000 1 -1.353468000 -4.723886000 0.260367000 1 -3.005620000 -4.738583000 -1.034629000 1 -5.163360000 -4.755035000 -2.257142000 1 -6.875442000 -3.000256000 -1.717039000 1 -6.301070000 -1.254914000 -0.006155000 1 -7.567712000 3.407000000 1.735783000 1 -5.901702000 3.407089000 2.297703000 1 -6.238083000 3.433156000 0.556683000 1 -8.218782000 2.503305000 -0.088352000 1 -4.018608000 -0.190721000 -2.634652000 1 -3.307163000 -1.889773000 -4.252341000 1 -1.166211000 -3.107970000 -3.937739000 1 0.268155000 -2.582928000 -1.976191000 1 -0.444288000 -0.892622000 -0.335768000 1 -2.554712000 3.592989000 -0.492906000 1 -3.974670000 5.230216000 -1.657366000 1 -6.123946000 4.525449000 -2.679020000 1 -6.890453000 2.178904000 -2.449021000 1 -5.513625000 0.546928000 -1.199906000 1 -0.671924000 1.786356000 -1.578354000 1 1.364904000 3.044232000 -0.972390000 1 1.867686000 3.532326000 1.407649000 1 0.319267000 2.760141000 3.182570000 1 -1.725659000 1.494392000 2.576105000 1 -3.982569000 2.271981000 2.733997000 1 -2.981717000 0.429041000 4.413008000 1 -4.642485000 -1.716807000 4.384619000 1 -6.645576000 -1.173933000 2.666207000 6 -9.921967000 -1.200429000 -2.056976000 1 -9.869397000 -0.738545000 -3.043530000 1 -9.812290000 -2.282117000 -2.162642000 1 -10.914114000 -0.994701000 -1.650826000 1 -8.876915000 -1.063793000 -0.138124000 1 -7.841520000 -0.864602000 -1.542048000 RuPC2 II AH Zero-point correction=0.674772 a.u. 6 -5.743350000 -0.639390000 3.041008000 6 -4.598782000 -0.775421000 3.828617000 6 -3.804487000 0.418810000 3.683781000 6 -4.472539000 1.294569000 2.811233000 6 -5.728181000 0.675199000 2.417033000 44 -3.924377000 -0.517882000 1.623582000 15 -2.823139000 0.578986000 -0.097488000 7 -2.272648000 -1.795861000 1.729494000 6 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