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

geom_51_SP

0 1
 C	 0.675543000	 2.886039000	 0.760457000
 H	 1.764853000	 2.786923000	 0.800413000
 N	 0.223409000	 2.328653000	-0.537640000
 O	-0.216469000	 4.527605000	-0.705787000
 Cu	-0.015324000	 0.222539000	-0.875947000
 C	 0.260401000	 4.380064000	 0.662837000
 H	-0.564797000	 4.638615000	 1.331662000
 H	 1.088884000	 5.075038000	 0.809158000
 N	-0.771169000	 0.730099000	-2.693243000
 O	-1.272805000	 1.883830000	-4.551407000
 C	-0.232070000	 3.290363000	-1.248416000
 C	-0.779590000	 3.265878000	-2.661574000
 C	-0.918088000	 1.875871000	-3.250173000
 C	-1.450205000	 0.494988000	-4.956993000
 H	-0.849889000	 0.328924000	-5.852936000
 H	-2.508025000	 0.349953000	-5.188041000
 C	-0.986444000	-0.321550000	-3.724564000
 H	-1.779995000	-0.982533000	-3.368906000
 C	 0.430714000	-1.115394000	 0.383173000
 C	 0.717335000	-1.865293000	 1.320202000
 C	 0.995069000	-2.609223000	 2.509041000
 C	-0.212279000	-3.070190000	 3.276986000
 C	 2.123901000	-1.989706000	 3.343920000
 O	 3.354559000	-2.455121000	 2.778241000
 H	 2.068026000	-2.306077000	 4.391014000
 H	 2.101451000	-0.901735000	 3.286001000
 O	 1.919399000	-4.046480000	 2.083133000
 C	 3.187025000	-3.677229000	 2.184852000
 O	 4.138159000	-4.326846000	 1.806676000
 C	-0.061243000	-3.994520000	 4.324195000
 C	-2.427746000	-3.862525000	 4.808825000
 C	-1.161560000	-4.390997000	 5.081859000
 C	-1.485133000	-2.554501000	 3.001040000
 C	-2.584697000	-2.944779000	 3.768346000
 H	-1.604530000	-1.835660000	 2.198294000
 H	 0.917790000	-4.417445000	 4.527696000
 H	-1.032476000	-5.113749000	 5.882962000
 H	-3.285312000	-4.167298000	 5.402866000
 H	-3.564646000	-2.529260000	 3.548844000
 C	 0.072707000	 2.151333000	 1.941262000
 C	 0.862722000	 1.814241000	 3.044713000
 C	-1.285548000	 1.803429000	 1.942998000
 C	 0.306621000	 1.138960000	 4.135635000
 H	 1.919573000	 2.070728000	 3.046813000
 C	-1.840224000	 1.122245000	 3.026368000
 H	-1.900787000	 2.047412000	 1.080590000
 C	-1.044525000	 0.786652000	 4.126420000
 H	 0.932352000	 0.878539000	 4.985277000
 H	-2.890496000	 0.843012000	 3.009169000
 H	-1.474034000	 0.244729000	 4.964249000
 C	 0.287358000	-1.122803000	-3.908269000
 C	 0.344817000	-2.461225000	-3.507090000
 C	 1.440089000	-0.512440000	-4.422925000
 C	 1.534292000	-3.185593000	-3.624497000
 H	-0.541175000	-2.935029000	-3.091463000
 C	 2.628380000	-1.233097000	-4.541227000
 H	 1.411251000	 0.532388000	-4.724996000
 C	 2.677794000	-2.572892000	-4.141104000
 H	 1.567386000	-4.223966000	-3.306095000
 H	 3.516024000	-0.750538000	-4.941847000
 H	 3.604333000	-3.133730000	-4.229846000
 C	-2.189654000	 3.917154000	-2.661545000
 H	-2.590315000	 3.927700000	-3.678162000
 H	-2.876145000	 3.356292000	-2.018023000
 H	-2.125539000	 4.944358000	-2.295821000
 C	 0.187847000	 4.089386000	-3.555177000
 H	 1.178193000	 3.622743000	-3.587636000
 H	-0.204639000	 4.152689000	-4.572396000
 H	 0.289344000	 5.100063000	-3.152441000

-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

