%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        4.464018000      0.941676000      2.907227000
6        3.441137000      0.623290000      2.752592000
1        2.773184000      1.252327000      4.683571000
6        2.503520000      0.795327000      3.735769000
6        1.157116000      0.393466000      3.521415000
6        3.073285000      0.033259000      1.513081000
6        0.835527000     -0.215632000      2.274482000
6        0.129641000      0.590869000      4.474347000
6       -1.168125000      0.219098000      4.189628000
1        0.381008000      1.054221000      5.424098000
1       -1.957983000      0.388453000      4.914450000
6       -1.482767000     -0.376444000      2.949006000
1       -2.516928000     -0.623069000      2.740613000
6       -0.502364000     -0.619624000      1.997792000
6       -1.754659000     -2.926733000      0.460224000
7        1.808665000     -0.385102000      1.318102000
15      -0.807102000     -1.317511000      0.322129000
6        3.967726000     -0.158121000      0.372605000
6        5.548915000     -0.517710000     -1.894322000
6        5.302890000      0.283590000      0.367491000
6        3.394671000     -0.787221000     -0.771631000
6        4.222099000     -0.956745000     -1.893572000
6        6.092404000      0.103961000     -0.763770000
1        5.726564000      0.775174000      1.237859000
1        3.825306000     -1.432205000     -2.786970000
1        7.122373000      0.447980000     -0.768215000
77       1.378429000     -1.238110000     -0.546641000
1        1.773634000     -2.704076000      0.067028000
6        1.096637000     -1.962831000     -2.231946000
8        0.942592000     -2.398419000     -3.296070000
1       -1.977250000     -3.011341000     -1.727716000
8       -1.886029000     -0.298452000     -0.368196000
1       -2.204902000     -4.555081000     -0.892917000
1        6.162533000     -0.658850000     -2.780855000
1       -3.729802000     -2.121112000     -0.029363000
1       -3.743256000     -3.680559000      0.803890000
6       -3.248460000     -2.703323000      0.757118000
6       -1.611035000     -3.634013000     -0.904144000
6       -1.098269000     -3.779700000      1.559876000
1       -3.421093000     -2.205574000      1.714009000
1       -1.248188000     -3.346416000      2.553298000
1       -1.548299000     -4.778986000      1.553674000
1       -0.021814000     -3.896636000      1.392586000
1       -0.571651000     -3.905984000     -1.107260000
1        1.019133000      0.365709000     -1.060923000
1       -1.410978000      0.640949000     -0.534429000
8       -0.610323000      1.806884000     -0.520771000
6        0.400900000      1.715949000     -1.300625000
6        1.648775000      2.462460000     -0.902132000
6        1.732723000      2.979664000      0.399037000
6        2.888136000      3.630805000      0.829317000
6        3.977586000      3.770581000     -0.035397000
6        3.900581000      3.260359000     -1.334625000
6        2.745486000      2.608312000     -1.765637000
6        0.120174000      1.474281000     -2.779046000
1        0.884440000      2.856636000      1.063039000
1        2.941320000      4.021328000      1.841691000
1        4.881376000      4.271135000      0.300612000
1        4.745450000      3.358996000     -2.009939000
1        2.710107000      2.203501000     -2.770892000
1       -0.709271000      0.769986000     -2.870329000
1        0.980467000      1.083020000     -3.323743000
1       -0.182134000      2.429091000     -3.227370000
6       -4.367075000      2.333090000     -0.630579000
6       -4.933226000      1.244001000      0.292623000
9       -6.156183000     -0.773428000      0.359242000
9       -4.886140000     -0.467549000     -1.379103000
9       -6.736959000      0.666032000     -1.169590000
6       -5.689100000      0.161324000     -0.489918000
9       -3.741186000      3.271636000      0.100987000
8       -3.936394000      0.685317000      1.086496000
9       -5.338516000      2.940041000     -1.342678000
9       -3.469651000      1.830883000     -1.505975000
1       -5.669074000      1.732785000      0.938288000
1       -3.241612000      0.275087000      0.515694000

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

-Ir
sdd











