%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        3.382207000     -3.067772000      3.148355000
6        2.475674000     -2.901629000      2.580114000
1        1.288507000     -4.225492000      3.767617000
6        1.314460000     -3.544256000      2.921913000
6        0.123033000     -3.317390000      2.181889000
6        2.495218000     -2.008704000      1.475384000
6        0.189454000     -2.430219000      1.069106000
6       -1.118555000     -3.910776000      2.513990000
6       -2.251859000     -3.609347000      1.788452000
1       -1.162363000     -4.590417000      3.360184000
1       -3.207906000     -4.045920000      2.059293000
6       -2.182577000     -2.721337000      0.692982000
1       -3.099152000     -2.465034000      0.177139000
6       -0.980093000     -2.147905000      0.304321000
6       -1.481552000     -1.725741000     -2.645650000
7        1.376258000     -1.813310000      0.750779000
15      -0.774603000     -0.962828000     -1.089570000
6        3.656757000     -1.235193000      1.034286000
6        5.768874000      0.344174000      0.130272000
6        4.891465000     -1.256413000      1.708513000
6        3.459747000     -0.414257000     -0.114989000
6        4.544745000      0.367030000     -0.543388000
6        5.945444000     -0.468529000      1.256652000
1        5.032123000     -1.879293000      2.586819000
1        4.433051000      1.014801000     -1.408478000
1        6.897631000     -0.483704000      1.778614000
77       1.529174000     -0.501226000     -0.876348000
1        1.958391000     -1.772571000     -1.790537000
6        1.776780000      0.655797000     -2.309184000
8        1.954560000      1.381351000     -3.194533000
1       -1.484744000      0.242572000     -3.625130000
8       -1.780740000      0.273130000     -0.764893000
1       -1.529118000     -1.140371000     -4.730138000
1        6.588639000      0.965779000     -0.221382000
1       -3.490256000     -0.907956000     -2.299228000
1       -3.392055000     -2.150943000     -3.557994000
6       -3.014456000     -1.852361000     -2.572911000
6       -1.098760000     -0.768582000     -3.793274000
6       -0.834738000     -3.102491000     -2.869385000
1       -3.327138000     -2.620984000     -1.862007000
1       -1.102968000     -3.809155000     -2.077224000
1       -1.187086000     -3.514871000     -3.821953000
1        0.257066000     -3.034182000     -2.915829000
1       -0.014390000     -0.710745000     -3.923446000
1        1.065506000      0.822144000      0.167846000
1       -1.258852000      1.223030000     -0.570763000
8       -0.524167000      2.310536000     -0.350455000
6        0.370724000      2.066812000      0.548081000
6        1.596461000      2.951527000      0.535965000
6        1.734549000      3.900944000     -0.486126000
6        2.873440000      4.704293000     -0.558183000
6        3.892073000      4.564979000      0.388434000
6        3.762699000      3.618111000      1.409031000
6        2.624169000      2.815867000      1.481905000
6       -0.128914000      1.558848000      1.899346000
1        0.939072000      3.999570000     -1.216375000
1        2.964396000      5.439677000     -1.352997000
1        4.781218000      5.186635000      0.330958000
1        4.553851000      3.495224000      2.143265000
1        2.552433000      2.068667000      2.264722000
1       -0.925192000      0.828803000      1.751383000
1       -0.553336000      2.414935000      2.438265000
1        0.656506000      1.111659000      2.510684000
6       -4.120878000      2.242780000      1.427557000
6       -4.502658000      0.762353000      1.295372000
9       -5.531415000     -0.837895000     -0.104822000
9       -4.681362000      0.903441000     -1.090595000
9       -6.520555000      1.098230000      0.061330000
6       -5.321043000      0.487533000      0.025416000
9       -3.494523000      2.446598000      2.604113000
8       -3.371253000     -0.044022000      1.350783000
9       -5.203122000      3.047460000      1.390120000
9       -3.278656000      2.630134000      0.450224000
1       -5.152663000      0.526430000      2.143397000
1       -2.823108000      0.094282000      0.535889000

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

-Ir
sdd











