%nprocshared=12
%mem=20GB
#p opt freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

LCu1_R1H_v1b

1 1
 C	 4.421600000	 11.890205000	 5.494756000
 H	 4.583087000	 11.049303000	 6.172244000
 N	 3.623087000	 11.406692000	 4.337230000
 O	 5.507884000	 12.184862000	 3.411607000
 Cu	 1.785865000	 10.567823000	 4.419815000
 C	 5.763012000	 12.312386000	 4.838753000
 H	 6.041735000	 13.347916000	 5.036375000
 H	 6.591450000	 11.645708000	 5.087773000
 N	 1.705630000	 10.381048000	 2.395701000
 O	 2.366754000	 10.507996000	 0.261747000
 C	 4.296716000	 11.632937000	 3.261686000
 C	 3.952960000	 11.394145000	 1.803301000
 C	 2.612064000	 10.737898000	 1.558360000
 C	 1.062437000	 9.861911000	 0.168700000
 H	 1.208821000	 8.890661000	-0.307538000
 H	 0.423107000	 10.491406000	-0.452503000
 C	 0.585714000	 9.762413000	 1.643080000
 H	-0.304866000	 10.376975000	 1.803391000
 C	 0.044308000	 9.793613000	 5.091572000
 C	 0.619778000	 10.183762000	 6.114383000
 C	 0.621867230	 10.516516180	 7.561837270
 C	 1.727253790	 9.818513120	 8.337821520
 C	-0.788926060	 10.402186920	 8.188290560
 O	-1.123065350	 11.764065710	 8.510266370
 H	-0.782757130	 9.809329990	 9.104907760
 H	-1.529434310	 10.014202520	 7.494358320
 O	 0.596054410	 11.905180780	 7.095095120
 C	-0.361211980	 12.596817130	 7.762091190
 O	-0.506507360	 13.785137450	 7.686058190
 C	 1.954913590	 10.204427780	 9.667457220
 C	 3.781057650	 8.625579000	 9.822374940
 C	 2.976300450	 9.610057850	 10.404983640
 C	 2.532371910	 8.834379860	 7.758949550
 C	 3.555483710	 8.239385400	 8.501418030
 H	 2.365697270	 8.530026960	 6.730963380
 H	 1.346197540	 10.982205830	 10.119521140
 H	 3.147507740	 9.918992350	 11.432296000
 H	 4.578098570	 8.163138000	 10.397860960
 H	 4.172801150	 7.472391310	 8.042880980
 H	-0.651147000	 9.356928000	 4.397857000
 C	 3.728899000	 13.014476000	 6.236753000
 C	 3.789858000	 13.067658000	 7.633733000
 C	 3.086786000	 14.047582000	 5.539491000
 C	 3.220331000	 14.137721000	 8.328173000
 H	 4.288174000	 12.270591000	 8.179813000
 C	 2.521585000	 15.118533000	 6.232246000
 H	 3.030716000	 14.016400000	 4.454405000
 C	 2.587922000	 15.166366000	 7.628051000
 H	 3.264113000	 14.161907000	 9.413214000
 H	 2.024865000	 15.914310000	 5.683773000
 H	 2.137939000	 15.995178000	 8.166366000
 C	 0.299853000	 8.348260000	 2.107757000
 C	-1.018118000	 7.875554000	 2.121619000
 C	 1.336435000	 7.502198000	 2.522652000
 C	-1.297989000	 6.573984000	 2.545965000
 H	-1.827908000	 8.530015000	 1.806160000
 C	 1.056751000	 6.203278000	 2.951427000
 H	 2.360604000	 7.865517000	 2.522290000
 C	-0.261143000	 5.736653000	 2.965341000
 H	-2.324738000	 6.218846000	 2.556068000
 H	 1.867076000	 5.556419000	 3.276860000
 H	-0.478467000	 4.727014000	 3.302529000
 C	 3.949590000	 12.772682000	 1.082742000
 H	 3.745685000	 12.629432000	 0.019236000
 H	 3.182498000	 13.431649000	 1.503439000
 H	 4.925296000	 13.250428000	 1.193433000
 C	 5.050557000	 10.477390000	 1.193180000
 H	 5.063953000	 9.501991000	 1.691168000
 H	 4.855356000	 10.327267000	 0.129428000
 H	 6.029743000	 10.945895000	 1.309057000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


