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

geom_85_SP

0 1
 C	 0.535739000	 3.135029000	 0.815931000
 H	 1.610251000	 3.013855000	 0.975265000
 N	 0.198906000	 2.509755000	-0.491282000
 O	-0.350148000	 4.664276000	-0.776006000
 Cu	 0.036012000	 0.474826000	-0.665364000
 C	 0.172846000	 4.625394000	 0.586564000
 H	-0.607676000	 4.998447000	 1.252619000
 H	 1.039643000	 5.287477000	 0.627066000
 N	-0.754898000	 0.762843000	-2.538072000
 O	-1.060677000	 1.764309000	-4.520324000
 C	-0.282903000	 3.412493000	-1.263947000
 C	-0.775645000	 3.288753000	-2.692243000
 C	-0.841690000	 1.860105000	-3.196246000
 C	-1.185558000	 0.343629000	-4.834272000
 H	-0.493113000	 0.119451000	-5.646894000
 H	-2.211627000	 0.169933000	-5.165711000
 C	-0.857027000	-0.372967000	-3.502703000
 H	-1.687597000	-1.007703000	-3.184273000
 C	 0.434001000	-0.935517000	 0.475092000
 C	 0.667212000	-1.848803000	 1.301695000
 C	 0.849555000	-2.825648000	 2.234532000
 C	-0.226461000	-3.127556000	 3.177354000
 C	 2.270021000	-3.271961000	 2.535797000
 O	 3.232369000	-2.871438000	 1.612843000
 H	 2.282383000	-4.358978000	 2.686378000
 H	 2.521612000	-2.799631000	 3.498785000
 O	 2.513544000	-4.621444000	 0.302834000
 C	 3.353895000	-3.705224000	 0.408096000
 O	 4.298697000	-3.341626000	-0.299943000
 C	-0.035257000	-4.060972000	 4.221967000
 C	-2.279632000	-3.657203000	 5.025799000
 C	-1.050848000	-4.316046000	 5.137838000
 C	-1.478545000	-2.477814000	 3.074338000
 C	-2.489746000	-2.738760000	 3.990067000
 H	-1.636049000	-1.756751000	 2.279756000
 H	 0.906349000	-4.589101000	 4.318563000
 H	-0.887420000	-5.032809000	 5.937183000
 H	-3.071806000	-3.860452000	 5.741076000
 H	-3.443105000	-2.226267000	 3.899998000
 C	-0.213545000	 2.431585000	 1.930759000
 C	 0.482243000	 1.672573000	 2.877420000
 C	-1.615040000	 2.454316000	 1.969377000
 C	-0.208925000	 0.949513000	 3.853427000
 H	 1.567917000	 1.632417000	 2.838870000
 C	-2.307400000	 1.735948000	 2.944903000
 H	-2.168510000	 3.025762000	 1.227178000
 C	-1.604606000	 0.980691000	 3.889697000
 H	 0.342315000	 0.353961000	 4.575892000
 H	-3.393816000	 1.760872000	 2.965290000
 H	-2.141992000	 0.412492000	 4.643598000
 C	 0.434034000	-1.163951000	-3.444971000
 C	 0.483929000	-2.350704000	-2.703003000
 C	 1.621022000	-0.637472000	-3.972025000
 C	 1.701750000	-2.989309000	-2.460628000
 H	-0.431997000	-2.748186000	-2.271187000
 C	 2.837943000	-1.285643000	-3.750042000
 H	 1.602082000	 0.294102000	-4.534270000
 C	 2.882281000	-2.452119000	-2.980490000
 H	 1.748613000	-3.865988000	-1.821099000
 H	 3.754211000	-0.864585000	-4.156704000
 H	 3.826132000	-2.926656000	-2.736125000
 C	-2.209943000	 3.878273000	-2.780573000
 H	-2.572305000	 3.807757000	-3.809384000
 H	-2.896781000	 3.330834000	-2.126257000
 H	-2.200313000	 4.928901000	-2.481915000
 C	 0.192083000	 4.101970000	-3.593491000
 H	 1.201264000	 3.677595000	-3.563986000
 H	-0.163566000	 4.092632000	-4.625899000
 H	 0.235325000	 5.136502000	-3.244508000

-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

