%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) FREQ SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       1.406522000      0.087626000     -1.052516000
7        1.420029000     -1.359359000      0.702387000
7        2.246251000     -1.321532000      1.761033000
7        4.035230000     -2.520047000      0.190437000
7        4.489426000     -1.353506000      0.675389000
7        3.276012000      1.080991000     -0.180317000
7        3.386278000      0.889598000      1.148815000
6        0.505150000     -2.295494000      0.958657000
6        0.728383000     -2.873719000      2.224110000
6        1.864479000     -2.231755000      2.698691000
6        4.968459000     -2.986802000     -0.633917000
6        6.069911000     -2.114610000     -0.687271000
6        5.733038000     -1.080619000      0.177081000
6        3.503222000      2.374762000     -0.407568000
6        3.731061000      3.058239000      0.802579000
6        3.626132000      2.073914000      1.778698000
5        3.585503000     -0.555351000      1.686771000
1        4.088149000     -0.500213000      2.758123000
35      -0.336301000     -4.157101000      3.097096000
35       7.627272000     -2.318125000     -1.725287000
35       4.171265000      4.869870000      1.032196000
6        2.652622000     -1.908947000     -3.202586000
7        2.378619000     -1.155553000     -2.367434000
6        2.963769000     -2.849204000     -4.265822000
1        3.977922000     -2.673407000     -4.633802000
1        2.246994000     -2.712248000     -5.080248000
1        2.893870000     -3.870021000     -3.883215000
6        2.608545000     -2.383009000      3.991140000
9        3.892048000     -2.758708000      3.787504000
9        2.636808000     -1.220053000      4.680042000
9        2.042303000     -3.307868000      4.783750000
6       -0.586789000     -2.545240000     -0.032616000
9       -1.204454000     -3.721693000      0.178689000
9       -1.536502000     -1.579088000      0.017463000
9       -0.106623000     -2.562263000     -1.295993000
6        6.514541000      0.155622000      0.486959000
9        7.839213000     -0.077457000      0.435980000
9        6.256246000      1.155066000     -0.392139000
9        6.236526000      0.631366000      1.719332000
6        4.770889000     -4.290448000     -1.333768000
9        5.506708000     -5.283351000     -0.783326000
9        3.480270000     -4.679110000     -1.302877000
9        5.141397000     -4.212377000     -2.635208000
6        3.727485000      2.174146000      3.271407000
9        4.925113000      1.762258000      3.740540000
9        3.548377000      3.440181000      3.689078000
9        2.784860000      1.412432000      3.873168000
6        3.522540000      2.853828000     -1.824172000
9        3.990825000      1.896991000     -2.652936000
9        2.286018000      3.185257000     -2.273763000
9        4.298498000      3.944458000     -1.973709000
7       -1.056842000      0.909729000     -2.524835000
7       -0.779567000      2.196768000     -0.818373000
6       -0.193223000      1.146373000     -1.481133000
6       -2.147945000      1.775136000     -2.492002000
1       -2.929518000      1.741274000     -3.230264000
6       -1.981191000      2.571319000     -1.414920000
1       -2.608224000      3.342040000     -1.003351000
6       -0.245586000      2.924993000      0.314169000
6       -0.244111000      2.313289000      1.588499000
6        0.267428000      3.052916000      2.661935000
1        0.314481000      2.606065000      3.646823000
6        0.715578000      4.360303000      2.491809000
1        1.115288000      4.910083000      3.338491000
6        0.649945000      4.959390000      1.240228000
1        0.984783000      5.983577000      1.121860000
6        0.176805000      4.260840000      0.120747000
6       -0.837390000      0.927159000      1.806732000
1       -0.457608000      0.288415000      1.010863000
6        0.085784000      4.996712000     -1.215716000
1        0.012881000      4.252314000     -2.012927000
6       -1.172630000      5.890274000     -1.260523000
1       -1.114325000      6.662370000     -0.484860000
1       -2.097733000      5.333026000     -1.099699000
1       -1.246563000      6.393037000     -2.231550000
6        1.312934000      5.882401000     -1.509782000
1        1.288512000      6.204844000     -2.556383000
1        2.256412000      5.367740000     -1.336498000
1        1.310141000      6.786950000     -0.892502000
6       -0.895672000     -0.045626000     -3.602368000
6       -1.826546000     -1.099803000     -3.722144000
6       -1.691539000     -1.967209000     -4.817118000
1       -2.394607000     -2.785556000     -4.932303000
6       -0.682795000     -1.793017000     -5.756297000
1       -0.597559000     -2.475417000     -6.597748000
6        0.215243000     -0.734282000     -5.624861000
1        0.988655000     -0.603772000     -6.372755000
6        0.129265000      0.165440000     -4.556310000
6       -2.991291000     -1.311262000     -2.760252000
1       -2.793595000     -0.745167000     -1.848053000
6        1.089626000      1.345539000     -4.452911000
1        1.385278000      1.419530000     -3.407420000
6        2.379716000      1.179026000     -5.266257000
1        2.194161000      1.212437000     -6.345826000
1        2.888405000      0.238254000     -5.034466000
1        3.066215000      1.995198000     -5.025186000
6        0.398716000      2.669874000     -4.835872000
1        1.088814000      3.507477000     -4.688455000
1       -0.492511000      2.860948000     -4.232783000
1        0.096536000      2.658270000     -5.889912000
6       -0.446382000      0.290505000      3.146474000
1       -0.900075000      0.820550000      3.990979000
1        0.634556000      0.269768000      3.299265000
1       -0.818747000     -0.736572000      3.182042000
6       -2.372539000      0.955063000      1.690955000
1       -2.778709000     -0.046431000      1.848672000
1       -2.714057000      1.296998000      0.712646000
1       -2.800977000      1.611614000      2.451780000
6       -3.169874000     -2.790065000     -2.364075000
1       -3.830648000     -2.862131000     -1.497387000
1       -2.222610000     -3.267449000     -2.114282000
1       -3.628278000     -3.366887000     -3.174825000
6       -4.310624000     -0.795767000     -3.371169000
1       -4.575291000     -1.382022000     -4.258546000
1       -4.252381000      0.251345000     -3.676554000
1       -5.123488000     -0.888439000     -2.646692000
7       -6.570796000     -0.147367000      1.900726000
7       -7.437027000     -0.124830000     -0.042702000
6       -6.213922000     -0.119704000      0.577303000
6       -7.954171000     -0.173124000      2.093247000
1       -8.402002000     -0.202280000      3.074584000
6       -8.506071000     -0.150120000      0.855870000
1       -9.535627000     -0.151261000      0.532875000
6       -7.592050000     -0.098793000     -1.471963000
6       -7.390943000      1.115727000     -2.152958000
6       -7.497202000      1.103301000     -3.551216000
1       -7.329086000      2.020839000     -4.106937000
6       -7.812891000     -0.067103000     -4.235243000
1       -7.891331000     -0.057553000     -5.319025000
6       -8.030903000     -1.253878000     -3.534492000
1       -8.276897000     -2.156101000     -4.083863000
6       -7.922998000     -1.297825000     -2.139708000
6       -7.029939000      2.404912000     -1.424457000
1       -7.169056000      2.238632000     -0.353291000
6       -8.080469000     -2.608674000     -1.373009000
1       -8.504723000     -2.374818000     -0.391620000
6       -9.029237000     -3.609268000     -2.047895000
1       -8.612337000     -4.003349000     -2.981142000
1      -10.000737000     -3.156945000     -2.274524000
1       -9.198686000     -4.463082000     -1.383216000
6       -6.697591000     -3.246330000     -1.132748000
1       -6.792195000     -4.154303000     -0.525731000
1       -6.030244000     -2.553384000     -0.615125000
1       -6.231166000     -3.520675000     -2.085142000
6       -5.618341000     -0.138484000      2.978876000
6       -5.398569000      1.069362000      3.676167000
6       -4.454488000      1.057188000      4.709489000
1       -4.253658000      1.966038000      5.266241000
6       -3.747824000     -0.104325000      5.023809000
1       -3.008199000     -0.088179000      5.819579000
6       -3.984647000     -1.281973000      4.320751000
1       -3.422525000     -2.176571000      4.570197000
6       -4.937123000     -1.329167000      3.292386000
6       -6.114644000      2.355747000      3.269277000
1       -7.109642000      2.082362000      2.904533000
6       -5.178051000     -2.627837000      2.531567000
1       -6.080571000     -2.502971000      1.927008000
6       -4.010148000     -2.908196000      1.569731000
1       -3.070700000     -3.027914000      2.119129000
1       -3.886012000     -2.089179000      0.859039000
1       -4.186051000     -3.830527000      1.004922000
6       -5.418428000     -3.821239000      3.471545000
1       -5.683316000     -4.709280000      2.886753000
1       -6.235258000     -3.620682000      4.173411000
1       -4.525135000     -4.069265000      4.055122000
6       -5.545197000      2.747234000     -1.646042000
1       -5.341061000      2.930864000     -2.707573000
1       -4.905348000      1.927968000     -1.310228000
1       -5.271185000      3.650187000     -1.088534000
6       -7.937838000      3.579373000     -1.826288000
1       -7.700213000      4.460421000     -1.219511000
1       -8.994890000      3.336687000     -1.672625000
1       -7.805312000      3.858917000     -2.877116000
6       -5.374988000      3.036192000      2.098803000
1       -5.944763000      3.901668000      1.740766000
1       -5.234870000      2.343975000      1.265538000
1       -4.387898000      3.389464000      2.417539000
6       -6.316631000      3.342558000      4.428073000
1       -5.368665000      3.771222000      4.771066000
1       -6.803248000      2.865673000      5.285691000
1       -6.947828000      4.175003000      4.098976000

Cu 0
SDD
F 1 1.00
3.525 1.0
 ****
B C N H BR F 0
6-31g(d,p)
 ****

Cu 0
SDD









