%nprocshared=32
%mem=128GB
#p opt=(TS,CalcFC,NoEigenTest,MaxStep=1) freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3

Title

0 1
1        2.849292000      3.661755000      0.246494000
6        1.865304000      3.216342000      0.171921000
1        0.831967000      5.086191000      0.253241000
6        0.745266000      4.006127000      0.175935000
6       -0.545161000      3.421883000      0.081673000
6        1.740496000      1.804644000      0.082029000
6       -0.628486000      2.002389000     -0.018539000
6       -1.738397000      4.185030000      0.083272000
6       -2.963385000      3.562658000     -0.023673000
1       -1.666051000      5.265399000      0.168537000
1       -3.877902000      4.147351000     -0.024817000
6       -3.038156000      2.156420000     -0.142038000
1       -4.014288000      1.694880000     -0.242583000
6       -1.899884000      1.365865000     -0.136398000
6       -3.258679000     -1.286152000      0.468947000
7        0.519264000      1.242242000     -0.009503000
15      -1.842938000     -0.454614000     -0.432359000
6        2.861579000      0.861451000      0.091745000
6        4.911243000     -1.028291000      0.099580000
6        4.204566000      1.278311000      0.136046000
6        2.520665000     -0.521766000      0.046799000
6        3.577358000     -1.445785000      0.056757000
6        5.227120000      0.334856000      0.140068000
1        4.456997000      2.334078000      0.163196000
1        3.360310000     -2.510630000      0.027577000
1        6.263444000      0.657742000      0.174470000
77       0.463069000     -0.860378000     -0.059127000
1        0.494562000     -0.798106000      1.507410000
6        0.493568000     -2.719686000      0.048368000
8        0.549372000     -3.872873000      0.150530000
1       -2.607371000     -3.221643000     -0.355429000
8       -2.001838000     -0.688428000     -2.007046000
1       -3.698475000     -3.331370000      1.034526000
1        5.708658000     -1.767454000      0.105306000
1       -4.435877000     -1.612371000     -1.344279000
1       -5.350305000     -1.748453000      0.170683000
6       -4.560771000     -1.187790000     -0.344535000
6       -2.858380000     -2.769420000      0.610060000
6       -3.426074000     -0.671112000      1.869707000
1       -4.908055000     -0.156998000     -0.456337000
1       -3.789951000      0.359130000      1.829641000
1       -4.153096000     -1.263252000      2.438163000
1       -2.482926000     -0.679173000      2.428575000
1       -2.002755000     -2.885840000      1.281427000
1        0.316066000     -0.927651000     -2.210936000
1       -0.700347000     -0.836397000     -2.224410000

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

-Ir
sdd











