%nprocshared=24
%mem=120GB
#p opt freq=(NoRaman) b3lyp genecp scf=xqc scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 integral=(grid=UltraFine)

Cu(I) heterocoupled

1 1
 Cu	 3.628028000	 4.817425000	 10.091914000
 C	 3.617883000	 1.302857000	 10.195356000
 C	 5.130233000	 4.309489000	 6.806289000
 N	 3.895257000	 3.353097000	 8.740026000
 C	 5.125546000	 5.658810000	 6.436656000
 H	 4.190893000	 6.214524000	 6.449409000
 O	 3.446971000	 1.376005000	 7.812916000
 C	 7.524489000	 4.230424000	 6.414378000
 H	 8.456313000	 3.672149000	 6.407689000
 C	 7.513561000	 5.582364000	 6.053316000
 H	 8.437184000	 6.075312000	 5.763215000
 C	 6.311953000	 6.295419000	 6.062946000
 H	 6.297305000	 7.344161000	 5.779529000
 C	 3.849040000	 3.659824000	 7.277139000
 H	 3.016346000	 4.348932000	 7.122346000
 C	 6.338644000	 3.597768000	 6.791093000
 H	 6.358182000	 2.550411000	 7.083572000
 C	 3.525932000	 2.276434000	 6.661638000
 H	 2.556719000	 2.253818000	 6.163124000
 H	 4.301056000	 1.891937000	 5.997551000
 C	 3.653132000	 2.098845000	 8.909943000
 C	 2.312811000	 0.458896000	 10.242961000
 H	 2.292074000	-0.125390000	 11.166074000
 H	 2.284166000	-0.225270000	 9.392357000
 H	 1.431175000	 1.105494000	 10.208820000
 C	 3.670828000	 8.345871000	 10.101731000
 N	 4.995078000	 6.231931000	 9.665800000
 O	 6.046539000	 8.183028000	 9.897128000
 C	 6.762502000	 4.985986000	 10.838728000
 C	 6.681638000	 5.505890000	 12.139622000
 H	 6.429716000	 6.553084000	 12.292758000
 C	 6.933583000	 4.690477000	 13.243495000
 H	 6.877501000	 5.104682000	 14.246311000
 C	 7.262710000	 3.343087000	 13.057414000
 H	 7.465427000	 2.709290000	 13.916037000
 C	 7.341821000	 2.818473000	 11.765113000
 H	 7.603111000	 1.774796000	 11.617386000
 C	 7.092340000	 3.637351000	 10.659810000
 H	 7.154969000	 3.232849000	 9.653121000
 C	 6.441274000	 5.856648000	 9.638295000
 H	 6.637903000	 5.303617000	 8.724165000
 C	 7.127271000	 7.239867000	 9.596655000
 H	 7.903857000	 7.379036000	 10.348409000
 H	 7.507782000	 7.486314000	 8.604163000
 C	 4.903357000	 7.499474000	 9.879687000
 C	 3.867329000	 9.211701000	 11.376725000
 H	 4.732838000	 9.865250000	 11.252573000
 H	 4.019260000	 8.582193000	 12.259631000
 H	 2.979272000	 9.828757000	 11.533093000
 C	 1.982219000	 4.339950000	 13.374326000
 N	 3.367573000	 3.435067000	 11.533090000
 C	 1.835609000	 5.665159000	 13.795320000
 H	 2.710493000	 6.306150000	 13.867287000
 O	 3.813847000	 1.511741000	 12.568840000
 C	-0.414805000	 4.022996000	 13.597123000
 H	-1.287608000	 3.381129000	 13.518540000
 C	-0.554978000	 5.351916000	 14.012913000
 H	-1.537856000	 5.743629000	 14.259060000
 C	 0.572250000	 6.170719000	 14.115936000
 H	 0.470273000	 7.201437000	 14.443944000
 C	 3.342608000	 3.809470000	 12.978987000
 H	 4.103865000	 4.576600000	 13.136719000
 C	 0.847579000	 3.520193000	 13.280881000
 H	 0.947099000	 2.488139000	 12.952760000
 C	 3.757825000	 2.482626000	 13.663254000
 H	 4.753106000	 2.529068000	 14.106135000
 H	 3.034213000	 2.114955000	 14.391359000
 C	 3.614913000	 2.173527000	 11.432445000
 C	 4.861318000	 0.373745000	 10.201000000
 H	 4.831102000	-0.278401000	 9.324913000
 H	 4.856279000	-0.244983000	 11.100574000
 H	 5.784609000	 0.959470000	 10.179143000
 N	 2.293131000	 6.259679000	 10.509889000
 O	 1.288462000	 8.233121000	 10.255158000
 C	 0.540674000	 5.087325000	 9.246054000
 C	 0.582703000	 5.653436000	 7.962978000
 H	 0.778378000	 6.716207000	 7.840430000
 C	 0.363973000	 4.860963000	 6.834842000
 H	 0.386057000	 5.310934000	 5.846290000
 C	 0.117670000	 3.490614000	 6.976822000
 H	-0.055929000	 2.875796000	 6.098172000
 C	 0.084147000	 2.918714000	 8.250987000
 H	-0.106710000	 1.855779000	 8.367722000
 C	 0.290835000	 3.716008000	 9.379950000
 H	 0.262859000	 3.275476000	 10.373127000
 C	 0.835909000	 5.917465000	 10.481849000
 H	 0.599333000	 5.342213000	 11.372772000
 C	 0.184159000	 7.313785000	 10.543926000
 H	-0.591513000	 7.484629000	 9.798030000
 H	-0.186553000	 7.554663000	 11.541517000
 C	 2.416349000	 7.525795000	 10.296867000
 C	 3.498453000	 9.258960000	 8.856970000
 H	 2.652737000	 9.932971000	 9.005064000
 H	 3.326675000	 8.664489000	 7.953765000
 H	 4.404067000	 9.854582000	 8.719968000

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

-Cu 0
LANL2DZ


