%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        2.391879000      4.387831000      0.714824000
6        2.451723000      3.307191000      0.692247000
1        4.375805000      3.215415000      1.622321000
6        3.548613000      2.656725000      1.194098000
6        3.611712000      1.237169000      1.177604000
6        1.372345000      2.562003000      0.148544000
6        2.522306000      0.528681000      0.594235000
6        4.686870000      0.504206000      1.736225000
6        4.664546000     -0.875061000      1.736137000
1        5.515511000      1.049909000      2.178440000
1        5.477327000     -1.436062000      2.186471000
6        3.581475000     -1.570372000      1.154157000
1        3.576163000     -2.654111000      1.191627000
6        2.527737000     -0.895958000      0.555711000
6        1.626634000     -2.851064000     -1.573970000
7        1.440964000      1.218153000      0.097451000
15       1.057020000     -1.703875000     -0.208914000
6        0.126647000      3.137282000     -0.363873000
6       -2.313599000      4.096096000     -1.312809000
6       -0.144411000      4.516671000     -0.340699000
6       -0.829762000      2.208174000     -0.863513000
6       -2.045197000      2.724085000     -1.340771000
6       -1.363093000      4.994303000     -0.813556000
1        0.587643000      5.219919000      0.045502000
1       -2.799339000      2.047080000     -1.732998000
1       -1.572491000      6.059732000     -0.795146000
77      -0.202741000      0.222366000     -0.734565000
1        0.473923000      0.378916000     -2.173679000
6       -1.678572000     -0.570273000     -1.540033000
8       -2.596035000     -1.044145000     -2.062438000
1       -0.359729000     -3.790824000     -1.649723000
8        0.442688000     -2.698746000      0.897126000
1        0.632243000     -4.023176000     -3.098829000
1       -3.266389000      4.467818000     -1.681841000
1        1.749580000     -4.597792000     -0.255747000
1        2.549885000     -4.785894000     -1.828216000
6        2.353616000     -4.084530000     -1.008752000
6        0.354930000     -3.302639000     -2.320851000
6        2.547832000     -2.072205000     -2.526036000
1        3.319003000     -3.824636000     -0.565548000
1        3.474941000     -1.763036000     -2.032404000
1        2.816064000     -2.714361000     -3.373041000
1        2.055849000     -1.179475000     -2.926380000
1       -0.144367000     -2.461405000     -2.808635000
1       -0.855973000      0.068398000      0.942811000
1       -0.023814000     -2.118149000      1.653098000
8       -0.488889000     -1.188054000      2.578281000
6       -1.329120000     -0.319559000      2.078731000
6       -2.715373000     -0.854095000      1.692964000
6       -2.988662000     -2.212569000      1.881857000
6       -4.228646000     -2.747719000      1.519805000
6       -5.211177000     -1.926187000      0.963484000
6       -4.944141000     -0.566884000      0.770761000
6       -3.706724000     -0.034739000      1.132618000
6       -1.337664000      1.023041000      2.821841000
1       -2.222867000     -2.840576000      2.324455000
1       -4.424301000     -3.805599000      1.674424000
1       -6.175920000     -2.337671000      0.679342000
1       -5.700615000      0.079360000      0.333001000
1       -3.505540000      1.014790000      0.945576000
1       -0.305755000      1.363494000      2.941499000
1       -1.771225000      0.868080000      3.816775000
1       -1.905687000      1.797818000      2.304384000

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

-Ir
sdd











