%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       -5.179437000     -2.446995000     -1.863370000
6       -4.168777000     -2.492853000     -1.477670000
1       -3.790536000     -4.458032000     -2.231400000
6       -3.398493000     -3.607944000     -1.680379000
6       -2.067300000     -3.660537000     -1.185672000
6       -3.637738000     -1.379414000     -0.771829000
6       -1.585797000     -2.537711000     -0.453447000
6       -1.198042000     -4.753853000     -1.415399000
6        0.105460000     -4.717379000     -0.964471000
1       -1.570556000     -5.607751000     -1.973917000
1        0.779067000     -5.543261000     -1.169636000
6        0.577123000     -3.601845000     -0.238767000
1        1.616327000     -3.582851000      0.069513000
6       -0.255758000     -2.532279000      0.057923000
6        0.996533000     -1.414985000      2.608027000
7       -2.386272000     -1.433906000     -0.277253000
15       0.279609000     -1.003155000      0.928489000
6       -4.337785000     -0.116250000     -0.534548000
6       -5.540240000      2.353299000     -0.055055000
6       -5.641447000      0.135666000     -1.000090000
6       -3.609398000      0.874674000      0.188285000
6       -4.246981000      2.105971000      0.412836000
6       -6.241452000      1.367715000     -0.760840000
1       -6.189644000     -0.624512000     -1.548561000
1       -3.726267000      2.888506000      0.958811000
1       -7.247648000      1.561361000     -1.120502000
77      -1.697411000      0.269567000      0.734144000
1       -2.329299000     -0.362960000      2.094699000
6       -1.199515000      1.794219000      1.670824000
8       -0.918879000      2.742552000      2.274960000
1        2.343963000      0.317901000      2.559071000
8        1.577297000     -0.490414000      0.084766000
1        1.931165000     -0.262520000      4.181514000
1       -6.005876000      3.317985000      0.131971000
1        2.932598000     -2.155233000      1.858142000
1        2.575924000     -2.541306000      3.543119000
6        2.135698000     -2.448242000      2.543201000
6        1.536032000     -0.085145000      3.174634000
6       -0.135066000     -1.953686000      3.500645000
1        1.768111000     -3.437659000      2.258310000
1       -0.588401000     -2.858404000      3.079842000
1        0.280722000     -2.212910000      4.481096000
1       -0.923618000     -1.212137000      3.651219000
1        0.748687000      0.670287000      3.255162000
1       -1.106648000      0.856500000     -0.792857000
1        1.265323000     -0.055728000     -0.846914000
8        0.698165000      0.367286000     -2.037716000
6       -0.187384000      1.286887000     -1.915264000
6        0.226830000      2.608351000     -1.299014000
6        1.547615000      2.766280000     -0.858375000
6        1.958879000      3.959658000     -0.262698000
6        1.057657000      5.015426000     -0.109224000
6       -0.260450000      4.867899000     -0.553831000
6       -0.674758000      3.672572000     -1.140176000
6       -1.274118000      1.306723000     -2.980522000
1        2.253705000      1.958254000     -0.990715000
1        2.985818000      4.060804000      0.077776000
1        1.376677000      5.945168000      0.353502000
1       -0.969256000      5.682944000     -0.436244000
1       -1.708743000      3.564297000     -1.450296000
1       -1.576544000      0.280158000     -3.197840000
1       -0.845923000      1.746775000     -3.890131000
1       -2.151842000      1.887149000     -2.693689000
6        4.854656000     -0.169865000     -1.842144000
6        4.924353000     -0.838201000     -0.461365000
9        4.830040000     -0.425932000      1.866552000
9        3.932828000      1.088901000      0.589772000
9        6.098865000      0.892182000      0.684419000
6        4.945217000      0.196494000      0.677055000
9        5.104984000     -1.079052000     -2.802062000
8        3.899142000     -1.768727000     -0.324325000
9        5.748843000      0.830525000     -1.973903000
9        3.625207000      0.337526000     -2.080050000
1        5.885100000     -1.359459000     -0.411729000
1        3.031476000     -1.301106000     -0.231547000

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

-Ir
sdd











