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

geom_41_SP

0 1
 C	 0.709285000	 2.864944000	 0.760416000
 H	 1.793416000	 2.727401000	 0.818829000
 N	 0.256493000	 2.325773000	-0.542816000
 O	-0.183337000	 4.527756000	-0.684163000
 Cu	 0.011039000	 0.204153000	-0.920707000
 C	 0.350556000	 4.375885000	 0.662083000
 H	-0.428874000	 4.679534000	 1.365246000
 H	 1.214952000	 5.035458000	 0.759024000
 N	-0.774297000	 0.747934000	-2.708060000
 O	-1.289410000	 1.931682000	-4.543844000
 C	-0.205644000	 3.295017000	-1.237848000
 C	-0.769702000	 3.285632000	-2.644543000
 C	-0.919486000	 1.902674000	-3.247808000
 C	-1.424196000	 0.550507000	-4.987473000
 H	-0.754580000	 0.407275000	-5.837887000
 H	-2.459089000	 0.400528000	-5.301801000
 C	-1.035807000	-0.289041000	-3.741709000
 H	-1.877503000	-0.896602000	-3.399583000
 C	 0.517452000	-1.098742000	 0.357617000
 C	 0.834221000	-1.826552000	 1.299104000
 C	 1.125503000	-2.550746000	 2.518320000
 C	-0.090387000	-3.100341000	 3.250237000
 C	 2.092556000	-1.790108000	 3.461610000
 O	 3.404286000	-2.206894000	 3.045352000
 H	 1.946180000	-2.075768000	 4.507706000
 H	 2.009915000	-0.710625000	 3.348854000
 O	 2.040823000	-3.753178000	 2.178861000
 C	 3.316088000	-3.398216000	 2.404053000
 O	 4.276792000	-4.053209000	 2.083490000
 C	 0.071496000	-4.103996000	 4.216466000
 C	-2.296206000	-4.027049000	 4.716129000
 C	-1.026113000	-4.568060000	 4.941014000
 C	-1.363003000	-2.566147000	 3.024189000
 C	-2.460231000	-3.025046000	 3.757931000
 H	-1.486900000	-1.786697000	 2.280239000
 H	 1.055553000	-4.528646000	 4.390917000
 H	-0.890153000	-5.352810000	 5.680474000
 H	-3.150451000	-4.387065000	 5.283505000
 H	-3.442998000	-2.597943000	 3.575579000
 C	 0.063691000	 2.156697000	 1.936384000
 C	 0.800819000	 1.916108000	 3.100855000
 C	-1.277685000	 1.753744000	 1.884280000
 C	 0.210245000	 1.279406000	 4.196534000
 H	 1.844906000	 2.217395000	 3.147282000
 C	-1.866648000	 1.110928000	 2.973767000
 H	-1.851579000	 1.921731000	 0.976873000
 C	-1.123310000	 0.869349000	 4.133132000
 H	 0.796197000	 1.092697000	 5.092714000
 H	-2.902626000	 0.787447000	 2.914290000
 H	-1.578602000	 0.356732000	 4.975916000
 C	 0.178904000	-1.177546000	-3.922331000
 C	 0.083296000	-2.560426000	-3.741592000
 C	 1.421602000	-0.613943000	-4.246333000
 C	 1.211119000	-3.373364000	-3.886068000
 H	-0.874307000	-3.002271000	-3.476963000
 C	 2.548522000	-1.422688000	-4.389797000
 H	 1.508702000	 0.462415000	-4.376401000
 C	 2.445515000	-2.806274000	-4.209065000
 H	 1.125120000	-4.446481000	-3.738305000
 H	 3.507405000	-0.974989000	-4.637440000
 H	 3.324271000	-3.436451000	-4.316304000
 C	-2.178896000	 3.939248000	-2.619940000
 H	-2.592473000	 3.962078000	-3.631203000
 H	-2.858280000	 3.372598000	-1.973978000
 H	-2.108120000	 4.962186000	-2.243658000
 C	 0.187693000	 4.117783000	-3.540777000
 H	 1.175775000	 3.648158000	-3.593892000
 H	-0.218581000	 4.196767000	-4.551436000
 H	 0.299075000	 5.122313000	-3.125547000

-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

