%nprocshared=12 %mem=20GB #p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=grid=ultrafine Cat_HNSi_s_v2_SP 0 1 N -3.240190000 -0.179799000 1.430423000 N -1.991988000 -0.264715000 1.985338000 N -2.532955000 1.295872000 -0.515635000 N -1.225951000 1.078968000 -0.853686000 N -2.956954000 -1.161923000 -0.866432000 N -2.480843000 -2.265946000 -0.224948000 C -2.165032000 -0.618901000 3.260765000 C -3.530377000 -0.776178000 3.560275000 C -4.172973000 -0.490304000 2.359429000 C -0.762881000 2.236193000 -1.324825000 C -1.746082000 3.241086000 -1.276153000 C -2.859542000 2.587409000 -0.747999000 C -2.171114000 -3.136479000 -1.176882000 C -2.430301000 -2.622490000 -2.465701000 C -2.938889000 -1.352986000 -2.208543000 B -3.422235000 0.095385000 -0.080695000 H -4.559814000 0.358674000 -0.311087000 S 2.674210000 0.651401000 1.697733000 O 2.560225000 -0.143689000 2.926950000 O 3.988239000 0.926332000 1.103304000 C 1.810691000 2.202736000 1.889382000 C 2.249124000 3.322108000 1.183183000 C 0.676778000 2.256234000 2.707210000 C 1.516738000 4.506023000 1.280882000 H 3.141590000 3.269386000 0.569860000 C -0.043779000 3.442118000 2.785428000 H 0.366244000 1.380830000 3.262704000 C 0.358443000 4.582174000 2.066918000 H 1.848086000 5.380870000 0.729352000 H -0.930000000 3.486718000 3.412782000 Cu -0.353482000 -0.047364000 0.784197000 N 1.706542000 -0.175805000 0.518534000 C -0.440207000 5.856008000 2.162475000 H -0.365280000 6.285371000 3.168784000 H -0.091071000 6.605612000 1.447805000 H -1.502226000 5.667280000 1.972001000 Br 0.982815000 2.360279000 -2.035352000 Br -1.604078000 5.041324000 -1.809423000 Br -4.560084000 3.303311000 -0.381878000 Br -3.527712000 -0.049137000 -3.435923000 Br -2.150232000 -3.440468000 -4.140708000 Br -1.455401000 -4.831956000 -0.731630000 Br -0.718242000 -0.856740000 4.445212000 Br -4.312605000 -1.251534000 5.205672000 Br -6.023507000 -0.517073000 2.018073000 H 1.885382000 0.317553000 -0.362449000 C 3.840488000 -2.359331000 0.284438000 C 4.487755000 -2.616686000 1.508600000 C 4.610817000 -2.380604000 -0.893496000 C 5.857820000 -2.877746000 1.554265000 H 3.921917000 -2.597143000 2.435836000 C 5.981697000 -2.642733000 -0.850881000 H 4.141455000 -2.193494000 -1.856065000 C 6.606579000 -2.890455000 0.373911000 H 6.341716000 -3.069954000 2.507920000 H 6.560220000 -2.654781000 -1.770556000 H 7.673320000 -3.094326000 0.408862000 C 1.057268000 -2.879242000 1.569917000 H 1.335604000 -2.488685000 2.552520000 H -0.020728000 -2.737745000 1.438135000 H 1.265820000 -3.954276000 1.549478000 C 1.280158000 -2.154104000 -1.486388000 H 1.844026000 -1.571069000 -2.223044000 H 1.268413000 -3.197104000 -1.817720000 H 0.249506000 -1.784868000 -1.488381000 Si 2.008893000 -1.993313000 0.230500000 -C -N -H -B -O -S -Br -Si 0 def2TZVP **** -Cu 0 def2QZVP **** -Cu 0 def2