%nprocshared=32
%mem=128GB
#p opt freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3

Title

0 1
1        4.643228000      1.588408000      2.313447000
6        3.987188000      0.787032000      1.997704000
1        4.956219000     -0.697843000      3.192677000
6        4.161680000     -0.483209000      2.483618000
6        3.300886000     -1.534589000      2.071931000
6        2.928863000      1.063607000      1.091314000
6        2.276274000     -1.223869000      1.131167000
6        3.401090000     -2.859164000      2.564049000
6        2.508883000     -3.825380000      2.147851000
1        4.180754000     -3.091099000      3.283803000
1        2.572885000     -4.834713000      2.542483000
6        1.510142000     -3.511235000      1.198110000
1        0.814576000     -4.284235000      0.887626000
6        1.400720000     -2.239106000      0.658859000
6        0.713100000     -2.643916000     -2.201635000
7        2.114132000      0.069770000      0.690343000
15       0.142784000     -1.783357000     -0.622350000
6        2.618577000      2.386391000      0.538085000
6        1.920587000      4.846299000     -0.574656000
6        3.371722000      3.535422000      0.838834000
6        1.492921000      2.455219000     -0.330317000
6        1.170228000      3.704688000     -0.876697000
6        3.022190000      4.762982000      0.283348000
1        4.228988000      3.478436000      1.502487000
1        0.317982000      3.796797000     -1.545212000
1        3.604250000      5.649514000      0.516951000
77       0.546621000      0.594932000     -0.616400000
1        1.563889000      0.365474000     -1.789625000
6       -0.655710000      1.151911000     -1.932411000
8       -1.310797000      1.539766000     -2.801889000
1       -1.998655000     -1.492353000      0.669119000
8       -1.223711000     -2.403680000     -0.221571000
1        0.126538000     -2.569200000     -4.289654000
1        1.644316000      5.803889000     -1.009112000
1       -0.651869000     -4.323997000     -1.873553000
1        0.634436000     -4.631682000     -3.059231000
6        0.402707000     -4.148528000     -2.102095000
6       -0.095327000     -2.029537000     -3.361028000
6        2.217168000     -2.435752000     -2.439768000
1        1.008727000     -4.637906000     -1.333621000
1        2.820267000     -2.900973000     -1.653370000
1        2.501272000     -2.895507000     -3.394305000
1        2.482999000     -1.375106000     -2.492203000
6       -3.744229000      0.335584000     -0.394704000
9       -3.128861000     -0.335375000     -1.392218000
9       -3.082572000      1.504550000     -0.229011000
9       -4.991572000      0.628896000     -0.810991000
6       -3.733025000     -0.522042000      0.880898000
8       -2.437269000     -0.794501000      1.286317000
6       -4.435644000      0.181253000      2.043859000
1       -4.328810000     -1.416768000      0.648710000
9       -3.801142000      1.316661000      2.403362000
9       -5.710015000      0.505117000      1.739272000
9       -4.465770000     -0.626838000      3.120267000
1       -1.174091000     -2.098017000     -3.183746000
1        0.161831000     -0.978126000     -3.519311000

C H N O P F 0
6-31g(d,p)
****
-Ir 0
sdd
F 1 1.0
0.938 1.0
****

-Ir
sdd


















