%nprocshared=8
%mem=20GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

geom_47_SP

0 1
 C	 0.713101000	 2.856966000	 0.750015000
 H	 1.798795000	 2.727351000	 0.795600000
 N	 0.248942000	 2.307445000	-0.545895000
 O	-0.181440000	 4.509490000	-0.704940000
 Cu	-0.008415000	 0.193059000	-0.890183000
 C	 0.340790000	 4.363372000	 0.646952000
 H	-0.449321000	 4.658467000	 1.342048000
 H	 1.196751000	 5.032275000	 0.752494000
 N	-0.775991000	 0.716056000	-2.694161000
 O	-1.295813000	 1.878476000	-4.541973000
 C	-0.210413000	 3.272727000	-1.248629000
 C	-0.778599000	 3.252729000	-2.653589000
 C	-0.926277000	 1.864649000	-3.244745000
 C	-1.486252000	 0.492190000	-4.949488000
 H	-0.901986000	 0.326710000	-5.856026000
 H	-2.548532000	 0.352535000	-5.163024000
 C	-1.005342000	-0.330484000	-3.727905000
 H	-1.793287000	-0.994046000	-3.364876000
 C	 0.449930000	-1.126188000	 0.387022000
 C	 0.743733000	-1.866517000	 1.327580000
 C	 1.024733000	-2.602927000	 2.530740000
 C	-0.190438000	-3.087167000	 3.287497000
 C	 2.097037000	-1.926467000	 3.405787000
 O	 3.357673000	-2.388195000	 2.899108000
 H	 2.005068000	-2.221786000	 4.456223000
 H	 2.057685000	-0.841592000	 3.318525000
 O	 1.927641000	-3.946204000	 2.142286000
 C	 3.205890000	-3.597312000	 2.289867000
 O	 4.150633000	-4.263629000	 1.934957000
 C	-0.044847000	-4.055779000	 4.293097000
 C	-2.406912000	-3.911142000	 4.799134000
 C	-1.146830000	-4.468701000	 5.040390000
 C	-1.455040000	-2.539269000	 3.044056000
 C	-2.556355000	-2.946366000	 3.801190000
 H	-1.568026000	-1.786429000	 2.271964000
 H	 0.930640000	-4.496649000	 4.474735000
 H	-1.023123000	-5.226447000	 5.809463000
 H	-3.265222000	-4.229711000	 5.384836000
 H	-3.531280000	-2.507183000	 3.606427000
 C	 0.084772000	 2.145783000	 1.932740000
 C	 0.852425000	 1.834223000	 3.059491000
 C	-1.274346000	 1.802219000	 1.917664000
 C	 0.273534000	 1.188437000	 4.156295000
 H	 1.909965000	 2.087647000	 3.075564000
 C	-1.851895000	 1.150600000	 3.007551000
 H	-1.872663000	 2.025605000	 1.038104000
 C	-1.078516000	 0.840232000	 4.130538000
 H	 0.882370000	 0.947272000	 5.023738000
 H	-2.902837000	 0.874839000	 2.977425000
 H	-1.525753000	 0.321584000	 4.973853000
 C	 0.265754000	-1.130053000	-3.935862000
 C	 0.325037000	-2.475335000	-3.558899000
 C	 1.413376000	-0.513051000	-4.454059000
 C	 1.511336000	-3.199975000	-3.703910000
 H	-0.557057000	-2.954456000	-3.141057000
 C	 2.598470000	-1.233854000	-4.599649000
 H	 1.382777000	 0.536872000	-4.737793000
 C	 2.649705000	-2.580670000	-4.223950000
 H	 1.545947000	-4.243951000	-3.404457000
 H	 3.482194000	-0.746178000	-5.002744000
 H	 3.573741000	-3.141823000	-4.334348000
 C	-2.188697000	 3.903885000	-2.630321000
 H	-2.604429000	 3.918027000	-3.640868000
 H	-2.865593000	 3.340742000	-1.978694000
 H	-2.119176000	 4.929839000	-2.262003000
 C	 0.175064000	 4.079344000	-3.558926000
 H	 1.164258000	 3.611869000	-3.609581000
 H	-0.233300000	 4.148152000	-4.569490000
 H	 0.284179000	 5.087876000	-3.152902000

-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

