%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        4.740314000      2.761177000      1.386299000
6        3.734913000      2.370927000      1.478305000
1        3.042564000      3.983706000      2.700469000
6        2.792289000      3.047623000      2.209272000
6        1.470766000      2.542488000      2.319452000
6        3.392375000      1.156899000      0.827531000
6        1.174297000      1.307475000      1.672724000
6        0.437152000      3.225408000      3.004638000
6       -0.842969000      2.713746000      3.018459000
1        0.669021000      4.165991000      3.495963000
1       -1.641384000      3.250683000      3.521122000
6       -1.129375000      1.487952000      2.376314000
1       -2.151563000      1.128174000      2.371481000
6       -0.139189000      0.763529000      1.730210000
6       -0.883427000     -2.071773000      2.251425000
7        2.148981000      0.654687000      0.953020000
15      -0.415845000     -0.859004000      0.887519000
6        4.297430000      0.374217000     -0.021837000
6        5.905964000     -1.183729000     -1.685255000
6        5.616677000      0.772811000     -0.301196000
6        3.756248000     -0.819894000     -0.580982000
6        4.593799000     -1.582626000     -1.408887000
6        6.418679000     -0.005199000     -1.132432000
1        6.022922000      1.687620000      0.120012000
1        4.217415000     -2.501302000     -1.852248000
1        7.436819000      0.304660000     -1.348720000
77       1.751365000     -1.144606000     -0.057358000
1        2.247759000     -1.896788000      1.238751000
6        1.488833000     -2.793495000     -0.874639000
8        1.349303000     -3.829340000     -1.374851000
1       -1.309277000     -3.613151000      0.741640000
8       -1.641284000     -0.723178000     -0.088295000
1       -1.096480000     -4.225596000      2.388569000
1        6.530277000     -1.792555000     -2.334709000
1       -3.023802000     -1.975601000      1.831800000
1       -2.612746000     -2.601254000      3.437036000
6       -2.345540000     -1.856895000      2.676773000
6       -0.730388000     -3.488898000      1.663472000
6        0.058675000     -1.904091000      3.454651000
1       -2.508965000     -0.869203000      3.116444000
1       -0.078988000     -0.936397000      3.946976000
1       -0.150360000     -2.688720000      4.191934000
1        1.111118000     -1.994546000      3.164120000
1        0.316224000     -3.724163000      1.449811000
1        1.295965000     -0.278121000     -1.675489000
1       -1.193022000     -0.559635000     -1.601799000
8       -0.784238000     -0.489945000     -2.525734000
6        0.307195000      0.306297000     -2.492821000
6        0.132979000      1.671179000     -1.870852000
6       -1.149508000      2.154194000     -1.593902000
6       -1.319956000      3.415048000     -1.018738000
6       -0.209597000      4.205837000     -0.721065000
6        1.076505000      3.730308000     -1.005028000
6        1.246994000      2.469790000     -1.573033000
6        1.043097000      0.273060000     -3.819456000
1       -2.011292000      1.547622000     -1.830617000
1       -2.324157000      3.764720000     -0.797761000
1       -0.340141000      5.182720000     -0.264152000
1        1.946351000      4.335450000     -0.766923000
1        2.246676000      2.088143000     -1.759655000
1        1.238899000     -0.761381000     -4.112619000
1        1.986093000      0.820315000     -3.768338000
1        0.405617000      0.741806000     -4.578786000
6       -4.752226000      0.671654000     -1.640257000
6       -4.807839000      0.580472000     -0.109329000
9       -5.299182000     -0.841045000      1.710258000
9       -4.518247000     -1.798408000     -0.082283000
9       -6.562741000     -1.045287000     -0.050812000
6       -5.303746000     -0.793626000      0.363169000
9       -4.436301000      1.931924000     -2.008713000
8       -3.583884000      0.912206000      0.449301000
9       -5.926889000      0.358207000     -2.221636000
9       -3.806125000     -0.144900000     -2.153856000
1       -5.562738000      1.303963000      0.216030000
1       -2.869933000      0.242072000      0.205912000

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

-Ir
sdd











