%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) opt=(TS,calcfc,noeigentest,modredundant,maxstep=1)  FREQ SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       2.687768000      0.960402000     -0.266890000
7       -3.603087000      1.746868000      0.234548000
7       -4.773350000      1.142306000      0.476390000
7       -4.546130000     -0.427606000     -1.717357000
7       -4.601117000     -1.136574000     -0.578280000
7       -2.457505000     -1.200417000      1.267786000
7       -3.620600000     -0.726935000      1.733972000
6       -3.883329000      2.986622000     -0.157368000
6       -5.276226000      3.206905000     -0.157462000
6       -5.814284000      1.990913000      0.247280000
6       -4.413365000     -1.304212000     -2.712322000
6       -4.399530000     -2.619960000     -2.217532000
6       -4.524696000     -2.473569000     -0.840766000
6       -1.710056000     -1.494880000      2.331699000
6       -2.397606000     -1.197897000      3.524908000
6       -3.624140000     -0.702019000      3.095894000
5       -4.796301000     -0.375827000      0.777508000
1       -5.828726000     -0.674747000      1.285061000
35      -6.165052000      4.811385000     -0.582264000
35      -4.257341000     -4.220372000     -3.199336000
35      -1.814473000     -1.445012000      5.299680000
6       -0.154124000      0.415060000     -1.271030000
7        0.941152000      0.593761000     -0.949286000
6       -1.531514000      0.186327000     -1.645196000
1       -1.735605000      0.640888000     -2.617326000
1       -2.179521000      0.629360000     -0.887436000
1       -1.717246000     -0.887289000     -1.702464000
6       -7.233307000      1.545701000      0.413277000
9       -7.496888000      0.457520000     -0.348682000
9       -7.508334000      1.206738000      1.692512000
9       -8.101727000      2.507322000      0.055443000
6       -2.764204000      3.903000000     -0.535918000
9       -3.116346000      4.744866000     -1.524841000
9       -2.344334000      4.666957000      0.502845000
9       -1.689997000      3.199658000     -0.962017000
6       -4.460480000     -3.551749000      0.194341000
9       -5.174009000     -4.630107000     -0.185229000
9       -3.190393000     -3.971811000      0.391402000
9       -4.941826000     -3.152019000      1.388854000
6       -4.298568000     -0.816225000     -4.120032000
9       -5.485912000     -0.815411000     -4.769601000
9       -3.816136000      0.444939000     -4.165284000
9       -3.459703000     -1.596434000     -4.845633000
6       -4.824799000     -0.246327000      3.866511000
9       -5.838010000     -1.141089000      3.788568000
9       -4.546677000     -0.069536000      5.170089000
9       -5.299113000      0.929413000      3.392486000
6       -0.354404000     -2.085163000      2.090909000
9       -0.442358000     -3.206422000      1.318734000
9        0.466625000     -1.224898000      1.423520000
9        0.257987000     -2.433971000      3.238855000
7        4.569212000      3.200177000      0.371181000
7        3.875515000      2.159423000      2.121482000
6        3.825555000      2.118522000      0.755269000
6        5.076092000      3.887674000      1.471856000
1        5.675610000      4.777165000      1.358834000
6        4.635201000      3.234836000      2.573018000
1        4.780683000      3.427191000      3.623287000
6        3.164366000      1.276836000      3.018300000
6        1.762249000      1.417078000      3.147979000
6        1.117739000      0.575428000      4.061375000
1        0.041025000      0.637600000      4.181681000
6        1.828872000     -0.352127000      4.820207000
1        1.296877000     -0.998864000      5.512530000
6        3.209997000     -0.454148000      4.685589000
1        3.755489000     -1.174361000      5.287275000
6        3.909110000      0.357952000      3.780909000
6        0.970044000      2.475914000      2.384989000
1        1.451496000      2.621741000      1.415677000
6        5.425183000      0.246007000      3.686508000
1        5.758042000      0.795133000      2.801311000
6        6.098889000      0.881021000      4.918074000
1        5.795729000      0.364356000      5.834737000
1        5.838237000      1.936791000      5.028540000
1        7.187946000      0.807474000      4.835996000
6        5.881095000     -1.208616000      3.514714000
1        6.961044000     -1.245655000      3.338662000
1        5.383788000     -1.682854000      2.665209000
1        5.673539000     -1.808130000      4.406481000
6        4.574405000      3.806425000     -0.940672000
6        3.548456000      4.732598000     -1.225853000
6        3.608363000      5.408747000     -2.450599000
1        2.827308000      6.119272000     -2.702922000
6        4.659791000      5.193004000     -3.339603000
1        4.697009000      5.738956000     -4.278239000
6        5.655612000      4.268891000     -3.033193000
1        6.465731000      4.101327000     -3.736123000
6        5.630000000      3.546185000     -1.831062000
6        2.403150000      5.014519000     -0.258967000
1        2.605378000      4.497879000      0.681379000
6        6.725089000      2.532098000     -1.533026000
1        6.489746000      2.044852000     -0.583204000
6        6.773755000      1.440568000     -2.617713000
1        6.964198000      1.868020000     -3.607676000
1        5.831207000      0.887478000     -2.662526000
1        7.576093000      0.727168000     -2.409355000
6        8.093321000      3.220492000     -1.379755000
1        8.863580000      2.485418000     -1.121457000
1        8.070982000      3.980626000     -0.591562000
1        8.397426000      3.710327000     -2.311570000
6       -0.481849000      2.067454000      2.094835000
1       -1.091341000      2.025181000      3.005211000
1       -0.531400000      1.092090000      1.604422000
1       -0.941681000      2.805248000      1.435319000
6        1.017269000      3.823922000      3.130004000
1        0.480734000      4.591941000      2.560902000
1        2.045706000      4.167734000      3.277809000
1        0.543030000      3.738042000      4.114887000
6        1.073866000      4.460621000     -0.797824000
1        0.260546000      4.676795000     -0.099753000
1        1.124995000      3.376135000     -0.931159000
1        0.815873000      4.910861000     -1.763220000
6        2.288954000      6.512779000      0.071850000
1        2.018429000      7.104801000     -0.809064000
1        3.232441000      6.905495000      0.466235000
1        1.512114000      6.670334000      0.828193000
6        3.398021000     -1.784036000     -1.227326000
7        3.061813000     -1.951380000     -2.549868000
7        4.490592000     -2.606917000     -1.103650000
6        3.921623000     -2.824626000     -3.218854000
1        3.796075000     -3.066842000     -4.262227000
6        4.824816000     -3.242277000     -2.304752000
1        5.653662000     -3.928111000     -2.378660000
6        5.174626000     -3.012126000      0.102822000
6        6.527593000     -2.653903000      0.255417000
6        7.268157000     -3.291296000      1.260498000
1        8.320280000     -3.049979000      1.379267000
6        6.670775000     -4.208825000      2.116893000
1        7.257885000     -4.694076000      2.891928000
6        5.308524000     -4.483277000      2.001801000
1        4.849817000     -5.176708000      2.697928000
6        4.530176000     -3.904993000      0.991051000
6        7.195860000     -1.585975000     -0.601639000
1        6.435514000     -1.142591000     -1.249781000
6        3.062400000     -4.292158000      0.831904000
1        2.536899000     -3.435364000      0.401289000
6        2.922649000     -5.474684000     -0.147856000
1        3.432114000     -6.362162000      0.246286000
1        3.353946000     -5.243037000     -1.126268000
1        1.866505000     -5.726727000     -0.293955000
6        2.372938000     -4.618272000      2.165627000
1        1.302080000     -4.753627000      1.998785000
1        2.498065000     -3.808179000      2.891068000
1        2.755050000     -5.543643000      2.610821000
6        1.863146000     -1.492746000     -3.213781000
6        1.884628000     -0.271376000     -3.909127000
6        0.756589000      0.071748000     -4.665692000
1        0.744883000      1.006017000     -5.216974000
6       -0.354330000     -0.766451000     -4.717405000
1       -1.226028000     -0.483257000     -5.298850000
6       -0.366215000     -1.954403000     -3.990442000
1       -1.250321000     -2.581056000     -4.015045000
6        0.736814000     -2.341303000     -3.218043000
6        3.087590000      0.655229000     -3.844706000
1        3.633592000      0.418350000     -2.925038000
6        0.697901000     -3.645909000     -2.431825000
1        1.499463000     -3.613409000     -1.691515000
6       -0.622924000     -3.829651000     -1.666675000
1       -1.460302000     -4.016276000     -2.343720000
1       -0.862104000     -2.957707000     -1.056691000
1       -0.549731000     -4.692673000     -0.996617000
6        0.959390000     -4.851268000     -3.354821000
1        0.953309000     -5.783777000     -2.779327000
1        1.929081000     -4.768812000     -3.856501000
1        0.183205000     -4.924809000     -4.125671000
6        7.756084000     -0.461602000      0.290189000
1        8.515873000     -0.838945000      0.980486000
1        6.961246000      0.000110000      0.883753000
1        8.224398000      0.315822000     -0.317452000
6        8.294245000     -2.177096000     -1.501217000
1        8.746832000     -1.394292000     -2.118712000
1        7.891495000     -2.944564000     -2.169128000
1        9.090651000     -2.634443000     -0.904007000
6        2.689320000      2.134431000     -3.759577000
1        3.574429000      2.739850000     -3.563296000
1        1.971962000      2.306597000     -2.952141000
1        2.246805000      2.496889000     -4.693679000
6        4.034049000      0.408070000     -5.033447000
1        3.516292000      0.595055000     -5.981550000
1        4.398703000     -0.624007000     -5.044736000
1        4.900975000      1.075064000     -4.982354000

B 1 117 B

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









