%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        0.025054000      4.843387000      0.161467000
6        0.598414000      3.934286000      0.288702000
1        2.202887000      4.891575000      1.331757000
6        1.806605000      3.959778000      0.937969000
6        2.543591000      2.759909000      1.129184000
6        0.081424000      2.706939000     -0.204359000
6        2.004242000      1.553733000      0.594213000
6        3.766954000      2.707079000      1.841737000
6        4.406463000      1.501518000      2.043688000
1        4.181682000      3.631093000      2.234766000
1        5.335028000      1.460789000      2.604217000
6        3.858460000      0.310142000      1.519806000
1        4.366156000     -0.628720000      1.712289000
6        2.686034000      0.316453000      0.779120000
6        3.110909000     -1.992576000     -1.113816000
7        0.791967000      1.572001000     -0.057222000
15       1.894154000     -1.199824000      0.074779000
6       -1.225618000      2.538611000     -0.854018000
6       -3.723900000      2.054333000     -1.998338000
6       -2.129049000      3.599407000     -1.048417000
6       -1.566446000      1.208147000     -1.235128000
6       -2.827930000      0.997852000     -1.811176000
6       -3.375496000      3.355352000     -1.618194000
1       -1.872619000      4.610079000     -0.744615000
1       -3.127133000     -0.005506000     -2.102011000
1       -4.071606000      4.175459000     -1.767404000
77      -0.068343000     -0.186423000     -0.810768000
1        0.568054000      0.114383000     -2.215848000
6       -0.867903000     -1.703346000     -1.551701000
8       -1.373095000     -2.635734000     -2.019378000
1        1.867810000     -3.803696000     -1.189215000
8        1.674896000     -2.225330000      1.255780000
1        3.004093000     -3.626009000     -2.535469000
1       -4.697849000      1.861984000     -2.441134000
1        3.904283000     -3.320065000      0.426526000
1        4.871050000     -3.237765000     -1.059904000
6        4.272664000     -2.649530000     -0.353930000
6        2.321770000     -3.079382000     -1.873582000
6        3.644908000     -0.939296000     -2.098097000
1        4.939710000     -1.912614000      0.102059000
1        4.258401000     -0.183727000     -1.595776000
1        4.270208000     -1.427418000     -2.855098000
1        2.827448000     -0.428194000     -2.618082000
1        1.530684000     -2.647646000     -2.493619000
1       -0.709909000     -0.498905000      0.915680000
1        0.557934000     -2.309809000      1.698038000
8       -0.482517000     -2.354828000      2.028042000
6       -1.091489000     -1.148364000      1.996679000
6       -2.612926000     -1.218120000      1.826821000
6       -3.193560000     -2.430698000      1.435581000
6       -4.563941000     -2.520332000      1.178053000
6       -5.378434000     -1.391692000      1.296673000
6       -4.806543000     -0.171977000      1.667853000
6       -3.435758000     -0.085489000      1.928648000
6       -0.585967000     -0.173095000      3.074668000
1       -2.555915000     -3.303029000      1.358713000
1       -4.996179000     -3.476051000      0.892492000
1       -6.443778000     -1.458440000      1.093087000
1       -5.427817000      0.715090000      1.758093000
1       -3.016598000      0.873913000      2.213577000
1        0.505923000     -0.191245000      3.074130000
1       -0.938590000     -0.499253000      4.059124000
1       -0.911199000      0.857535000      2.902783000

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

-Ir
sdd











