%nprocshared=12
%mem=20GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine)

rigid_step_010_SP

0 3
 Cu	-0.386702000	-0.403684000	-1.914270000
 N	 1.484317000	-1.276596000	-2.591427000
 N	 2.625437000	-0.818447000	-2.006083000
 N	 0.505799000	 1.435931000	-1.520400000
 N	 1.806669000	 1.430976000	-1.111565000
 N	 0.382545000	-0.981067000	 0.065715000
 N	 1.681734000	-0.645808000	 0.317482000
 B	 2.523489000	 0.098175000	-0.760046000
 C	 1.836932000	-2.225278000	-3.450161000
 C	 3.234600000	-2.401007000	-3.456624000
 C	 3.692324000	-1.481944000	-2.515311000
 C	 0.121393000	 2.707358000	-1.609760000
 C	 1.179289000	 3.568670000	-1.266620000
 C	 2.231081000	 2.708088000	-0.956960000
 C	-0.072990000	-1.616505000	 1.139495000
 C	 0.927806000	-1.716847000	 2.125502000
 C	 2.028386000	-1.083554000	 1.552459000
 H	 3.603983000	 0.328233000	-0.340730000
 N	-1.920440000	-0.599522000	-2.918002000
 S	-3.563179000	-0.421687000	-3.147657000
 O	-4.017432000	-1.508756000	-4.031698000
 O	-3.842381000	 0.973095000	-3.532227000
 C	-4.185201000	-0.698156000	-1.502073000
 C	-4.667286000	-1.961119000	-1.152719000
 C	-4.193629000	 0.365371000	-0.591432000
 C	-5.180892000	-2.151365000	 0.129514000
 H	-4.652892000	-2.771033000	-1.873896000
 C	-4.707905000	 0.154215000	 0.682251000
 H	-3.815257000	 1.338668000	-0.882851000
 C	-5.212833000	-1.101698000	 1.062030000
 H	-5.570121000	-3.126604000	 0.408184000
 H	-4.721341000	 0.973749000	 1.395333000
 C	-5.793804000	-1.304584000	 2.436952000
 H	-5.206769000	-0.780105000	 3.197590000
 H	-6.814715000	-0.905000000	 2.483978000
 H	-5.839817000	-2.364527000	 2.702022000
 Br	-1.856549000	-2.217595000	 1.200327000
 Br	-1.620985000	 3.155133000	-2.158625000
 Br	 0.540557000	-3.139516000	-4.464790000
 Br	 4.251125000	-3.568524000	-4.527423000
 Br	 5.469802000	-1.138318000	-2.004582000
 Br	 3.738515000	-0.842552000	 2.303602000
 Br	 0.804454000	-2.518702000	 3.825277000
 Br	 1.183964000	 5.450217000	-1.264430000
 Br	 3.976323000	 3.173476000	-0.433161000
 H	-1.354568000	-0.281410000	-4.510947000
 Si	-0.833442000	 0.436530000	-5.788187000
 C	-1.968681000	 1.906053000	-6.070671000
 C	-0.883170000	-0.783668000	-7.218582000
 C	 0.918237000	 0.984257000	-5.376391000
 H	-2.989122000	 1.564920000	-6.270028000
 H	-2.007369000	 2.556208000	-5.192663000
 H	-1.627418000	 2.498441000	-6.928147000
 H	-0.204691000	-1.628169000	-7.068250000
 H	-1.895863000	-1.183205000	-7.342827000
 H	-0.599753000	-0.283186000	-8.152519000
 C	 1.155744000	 2.226263000	-4.755934000
 C	 2.030748000	 0.163227000	-5.643890000
 C	 2.445905000	 2.624598000	-4.401172000
 H	 0.325364000	 2.895671000	-4.550925000
 C	 3.322596000	 0.554953000	-5.288167000
 H	 1.892055000	-0.796326000	-6.134390000
 C	 3.532243000	 1.784480000	-4.658215000
 H	 2.604153000	 3.589397000	-3.928809000
 H	 4.164845000	-0.096208000	-5.503773000
 H	 4.536576000	 2.089428000	-4.377989000

-C -N -H -B -O -S -Br -Si 0
def2TZVP
****
-Cu 0
def2QZVP
****

-Cu 0
def2


