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

geom_45_SP

0 1
 C	 0.733117000	 2.833519000	 0.748361000
 H	 1.816178000	 2.685662000	 0.799081000
 N	 0.264345000	 2.290178000	-0.547823000
 O	-0.159811000	 4.494173000	-0.699225000
 Cu	-0.003866000	 0.173100000	-0.900358000
 C	 0.387654000	 4.346889000	 0.642306000
 H	-0.380714000	 4.664047000	 1.351645000
 H	 1.259601000	 4.998492000	 0.724263000
 N	-0.773867000	 0.706711000	-2.697482000
 O	-1.301179000	 1.877802000	-4.537632000
 C	-0.196010000	 3.258613000	-1.245324000
 C	-0.774700000	 3.243697000	-2.646071000
 C	-0.925681000	 1.858034000	-3.242157000
 C	-1.497424000	 0.493738000	-4.949554000
 H	-0.920668000	 0.331043000	-5.861353000
 H	-2.561644000	 0.356889000	-5.155239000
 C	-1.008314000	-0.334808000	-3.735328000
 H	-1.793045000	-1.001432000	-3.371077000
 C	 0.458407000	-1.137723000	 0.384935000
 C	 0.753249000	-1.870299000	 1.330679000
 C	 1.032047000	-2.596685000	 2.544134000
 C	-0.187223000	-3.089637000	 3.294800000
 C	 2.076707000	-1.892958000	 3.435725000
 O	 3.351313000	-2.350945000	 2.958849000
 H	 1.966962000	-2.177027000	 4.487374000
 H	 2.028995000	-0.809992000	 3.333112000
 O	 1.931921000	-3.903410000	 2.179523000
 C	 3.211922000	-3.557705000	 2.346878000
 O	 4.157684000	-4.227328000	 2.004736000
 C	-0.043646000	-4.064392000	 4.294147000
 C	-2.407751000	-3.925039000	 4.793715000
 C	-1.147971000	-4.483084000	 5.035119000
 C	-1.450819000	-2.540198000	 3.051665000
 C	-2.554579000	-2.953213000	 3.802269000
 H	-1.561560000	-1.782705000	 2.283676000
 H	 0.931958000	-4.504139000	 4.477933000
 H	-1.025970000	-5.245673000	 5.799703000
 H	-3.267674000	-4.248561000	 5.374322000
 H	-3.529198000	-2.513382000	 3.607313000
 C	 0.088240000	 2.135547000	 1.930587000
 C	 0.840271000	 1.845689000	 3.073779000
 C	-1.269209000	 1.786668000	 1.901613000
 C	 0.248069000	 1.215208000	 4.172276000
 H	 1.896496000	 2.103706000	 3.101378000
 C	-1.860097000	 1.150402000	 2.993664000
 H	-1.855631000	 1.992745000	 1.010018000
 C	-1.102118000	 0.860893000	 4.132498000
 H	 0.845236000	 0.990262000	 5.052107000
 H	-2.909455000	 0.870012000	 2.952585000
 H	-1.559515000	 0.353801000	 4.977426000
 C	 0.262489000	-1.131365000	-3.956260000
 C	 0.324351000	-2.480406000	-3.593496000
 C	 1.406963000	-0.508523000	-4.474427000
 C	 1.510197000	-3.202901000	-3.752358000
 H	-0.555387000	-2.964199000	-3.176068000
 C	 2.591586000	-1.227155000	-4.633781000
 H	 1.374237000	 0.544191000	-4.747369000
 C	 2.645438000	-2.577745000	-4.272246000
 H	 1.546865000	-4.249927000	-3.463960000
 H	 3.472871000	-0.734924000	-5.036680000
 H	 3.569087000	-3.137302000	-4.393499000
 C	-2.185518000	 3.892899000	-2.608790000
 H	-2.609398000	 3.910742000	-3.615914000
 H	-2.856510000	 3.326171000	-1.954181000
 H	-2.114390000	 4.917430000	-2.236797000
 C	 0.170521000	 4.075493000	-3.555442000
 H	 1.159528000	 3.608960000	-3.617228000
 H	-0.246562000	 4.149459000	-4.562053000
 H	 0.282610000	 5.081896000	-3.145057000

-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

