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

LCu1_R1H_Nu_v1_SP

0 1
 C	 5.192328000	 10.466702000	-5.812127000
 N	 4.538623000	 10.424985000	-4.474223000
 O	 5.014949000	 12.590671000	-4.846946000
 Cu	 3.729149000	 8.752160000	-3.463545000
 C	 5.804296000	 11.877124000	-5.838634000
 H	 5.704240000	 12.392480000	-6.793996000
 H	 6.848276000	 11.887367000	-5.507581000
 N	 3.211911000	 10.005408000	-1.874037000
 O	 3.338372000	 11.818497000	-0.558182000
 C	 4.436441000	 11.644172000	-4.076785000
 C	 3.619048000	 12.231196000	-2.933245000
 C	 3.416921000	 11.263041000	-1.783927000
 C	 3.017392000	 10.739584000	 0.371701000
 H	 3.813985000	 10.695203000	 1.117108000
 H	 2.070158000	 10.991186000	 0.854292000
 C	 2.939409000	 9.471673000	-0.522874000
 H	 4.383769000	 10.408017000	-6.547653000
 H	 3.737706000	 8.763206000	-0.290281000
 C	 2.265708000	 7.210997000	-3.448914000
 C	 2.587238000	 7.300467000	-4.628853000
 C	 2.842689000	 7.158912000	-6.070257000
 C	 2.554736000	 8.431456000	-6.857638000
 C	 4.259384000	 6.534880000	-6.288094000
 O	 3.983160000	 5.179477000	-6.698528000
 H	 4.819272000	 7.028099000	-7.081375000
 H	 4.840525000	 6.499862000	-5.364653000
 O	 1.958917000	 6.109028000	-6.586482000
 C	 2.668249000	 4.991961000	-6.888143000
 O	 2.168327000	 3.971793000	-7.284190000
 C	 2.925550000	 8.505411000	-8.207411000
 C	 2.039817000	 10.754900000	-8.345101000
 C	 2.674163000	 9.662178000	-8.945328000
 C	 1.893361000	 9.516664000	-6.271368000
 C	 1.641291000	 10.675071000	-7.009367000
 H	 1.596489000	 9.466126000	-5.228949000
 H	 3.409989000	 7.661339000	-8.690025000
 H	 2.973929000	 9.709634000	-9.988513000
 H	 1.851083000	 11.658175000	-8.918841000
 H	 1.138809000	 11.513917000	-6.535924000
 H	 1.856119000	 6.960530000	-2.490503000
 C	 1.604742000	 8.754194000	-0.496034000
 C	 1.506327000	 7.467595000	 0.042438000
 C	 0.465552000	 9.349707000	-1.056021000
 C	 0.288922000	 6.780164000	 0.019264000
 H	 2.388380000	 6.992254000	 0.458922000
 C	-0.750119000	 8.665534000	-1.081174000
 H	 0.535490000	 10.343829000	-1.490915000
 C	-0.840952000	 7.375871000	-0.545504000
 H	 0.232570000	 5.776085000	 0.430538000
 H	-1.625083000	 9.133990000	-1.524374000
 H	-1.785951000	 6.839947000	-0.572533000
 C	 6.186560000	 9.371638000	-6.102291000
 C	 6.504020000	 9.100467000	-7.442787000
 C	 6.812539000	 8.644920000	-5.086561000
 C	 7.436236000	 8.113167000	-7.761438000
 H	 6.004090000	 9.653095000	-8.235028000
 C	 7.733687000	 7.643727000	-5.408585000
 H	 6.540637000	 8.818316000	-4.050688000
 C	 8.051414000	 7.378258000	-6.741280000
 H	 7.672259000	 7.906887000	-8.802252000
 H	 8.182160000	 7.057188000	-4.612993000
 H	 8.764603000	 6.596101000	-6.987788000
 C	 2.205824000	 12.524748000	-3.522631000
 H	 1.742169000	 11.602497000	-3.884056000
 H	 1.568670000	 12.967567000	-2.750390000
 H	 2.289035000	 13.234226000	-4.351641000
 C	 4.261696000	 13.540535000	-2.429320000
 H	 3.648090000	 13.970877000	-1.635705000
 H	 5.266657000	 13.363005000	-2.033841000
 H	 4.331217000	 14.261663000	-3.245106000
 O	 5.629716000	 5.890507000	-3.567014000
 S	 5.922555000	 6.560800000	-2.230742000
 O	 5.345936000	 8.010842000	-2.180605000
 C	 4.779013000	 5.678701000	-1.077353000
 C	 4.956603000	 5.824762000	 0.301003000
 C	 3.786742000	 4.835365000	-1.576992000
 C	 4.131018000	 5.123906000	 1.185656000
 H	 5.740874000	 6.474702000	 0.685115000
 C	 2.950687000	 4.148457000	-0.692574000
 H	 3.691164000	 4.725098000	-2.653611000
 C	 3.125573000	 4.287034000	 0.688697000
 H	 4.271308000	 5.228866000	 2.258735000
 H	 2.170888000	 3.496256000	-1.078653000
 H	 2.484733000	 3.740672000	 1.376017000

-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

