%nprocshared=12
%mem=20GB
#p b3lyp genecp scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 int=grid=ultrafine scf=xqc

LCu1_R1OCOO_v1b_SP

0 1
 C	 4.577838000	 12.365141000	 4.959213000
 H	 5.651006000	 12.230388000	 4.801964000
 N	 3.875077000	 11.812767000	 3.770646000
 O	 3.328832000	 13.985748000	 3.746742000
 Cu	 3.673125000	 9.799780000	 3.520812000
 C	 4.193818000	 13.867435000	 4.916875000
 H	 3.623303000	 14.200930000	 5.786068000
 H	 5.051410000	 14.524370000	 4.762479000
 N	 2.315047000	 10.187520000	 2.026911000
 O	 1.414893000	 11.281766000	 0.289285000
 C	 3.224987000	 12.760642000	 3.202121000
 C	 2.372029000	 12.717855000	 1.949885000
 C	 2.062756000	 11.313780000	 1.468138000
 C	 1.138919000	 9.880615000	-0.013377000
 H	 1.535323000	 9.669868000	-1.007893000
 H	 0.054544000	 9.751301000	-0.014084000
 C	 1.836344000	 9.097835000	 1.126225000
 H	 1.115237000	 8.496437000	 1.685294000
 C	 4.336583000	 8.287035000	 4.368174000
 C	 4.744433000	 7.272213000	 4.980370000
 C	 5.126056000	 6.170098000	 5.682584000
 C	 4.385719000	 5.760799000	 6.875873000
 C	 6.300115000	 5.359129000	 5.209543000
 O	 7.044709000	 5.976958000	 4.204217000
 H	 5.910133000	 4.397419000	 4.826076000
 H	 6.945185000	 5.134471000	 6.073160000
 O	 6.382389000	 4.242851000	 2.841102000
 C	 7.079856000	 5.276810000	 2.917376000
 O	 7.821390000	 5.845002000	 2.109710000
 C	 4.639263000	 4.519566000	 7.502479000
 C	 2.959787000	 5.001363000	 9.175793000
 C	 3.927982000	 4.146059000	 8.638324000
 C	 3.399254000	 6.610003000	 7.427450000
 C	 2.698547000	 6.234319000	 8.566744000
 H	 3.204191000	 7.569001000	 6.959593000
 H	 5.378895000	 3.839016000	 7.095285000
 H	 4.127189000	 3.186614000	 9.106672000
 H	 2.410542000	 4.707667000	 10.066072000
 H	 1.949406000	 6.901872000	 8.982726000
 C	 4.159613000	 11.610860000	 6.206108000
 C	 5.089255000	 10.838768000	 6.910302000
 C	 2.819302000	 11.611857000	 6.618138000
 C	 4.690840000	 10.084332000	 8.017131000
 H	 6.125700000	 10.817133000	 6.582901000
 C	 2.418895000	 10.860370000	 7.723559000
 H	 2.083812000	 12.192877000	 6.065926000
 C	 3.355614000	 10.095102000	 8.426654000
 H	 5.420519000	 9.481609000	 8.550804000
 H	 1.377490000	 10.868414000	 8.034260000
 H	 3.045045000	 9.504882000	 9.284433000
 C	 3.019490000	 8.234696000	 0.739635000
 C	 3.200472000	 6.988117000	 1.350480000
 C	 4.022871000	 8.736113000	-0.100930000
 C	 4.375098000	 6.260833000	 1.146793000
 H	 2.434217000	 6.606034000	 2.021528000
 C	 5.191655000	 8.003959000	-0.317168000
 H	 3.903991000	 9.711822000	-0.568270000
 C	 5.377199000	 6.771618000	 0.317665000
 H	 4.544893000	 5.322920000	 1.666983000
 H	 5.967808000	 8.407057000	-0.963048000
 H	 6.311352000	 6.228884000	 0.220194000
 C	 1.021258000	 13.430021000	 2.230181000
 H	 0.476023000	 12.929360000	 3.037410000
 H	 1.199120000	 14.468482000	 2.517631000
 H	 0.404499000	 13.415298000	 1.328448000
 C	 3.150148000	 13.467623000	 0.833594000
 H	 4.088825000	 12.953647000	 0.601209000
 H	 2.543050000	 13.519525000	-0.073077000
 H	 3.377690000	 14.484372000	 1.163952000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-Cu     0
S   1   1.00
8.1760000              1.0000000
S   1   1.00
2.5680000              1.0000000
S   1   1.00
0.9587000              1.0000000
S   1   1.00
0.1153000              1.0000000
S   1   1.00
0.0396000              1.0000000
P   1   1.00
25.6300000              1.0000000
P   1   1.00
3.1660000              1.0000000
P   1   1.00
1.0230000              1.0000000
P   1   1.00
0.0860000              1.0000000
P   1   1.00
0.0240000              1.0000000
D   3   1.00
41.3400000              0.0465424
11.4200000              0.2227824
3.8390000              0.4539059
D   1   1.00
1.2300000              1.0000000
D   1   1.00
0.3102000              1.0000000
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

