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

geom_69_SP

0 1
 C	 0.394375000	 3.318186000	 0.781090000
 H	 1.474837000	 3.236341000	 0.932352000
 N	 0.075894000	 2.654145000	-0.510974000
 O	-0.365426000	 4.818624000	-0.896288000
 Cu	-0.133710000	 0.612847000	-0.612769000
 C	-0.017208000	 4.789581000	 0.521278000
 H	-0.899307000	 5.102413000	 1.085491000
 H	 0.794492000	 5.500880000	 0.680196000
 N	-0.776680000	 0.872333000	-2.570927000
 O	-0.868631000	 1.823912000	-4.600934000
 C	-0.319275000	 3.547826000	-1.340041000
 C	-0.729811000	 3.391850000	-2.790782000
 C	-0.770477000	 1.950749000	-3.263959000
 C	-0.967533000	 0.396800000	-4.892036000
 H	-0.161998000	 0.141084000	-5.582744000
 H	-1.932658000	 0.224858000	-5.373015000
 C	-0.850646000	-0.287100000	-3.506556000
 H	-1.759392000	-0.846508000	-3.268851000
 C	 0.303921000	-0.835553000	 0.478941000
 C	 0.645004000	-1.785705000	 1.211366000
 C	 0.991973000	-2.830206000	 2.048223000
 C	-0.031639000	-3.273519000	 3.003681000
 C	 2.458051000	-2.849448000	 2.452631000
 O	 3.315925000	-3.078218000	 1.355458000
 H	 2.628747000	-3.594322000	 3.239574000
 H	 2.702573000	-1.861756000	 2.858976000
 O	 1.808585000	-4.705883000	 0.831894000
 C	 2.953750000	-4.211543000	 0.579847000
 O	 3.795888000	-4.573919000	-0.241689000
 C	 0.145803000	-4.488310000	 3.699166000
 C	-1.920900000	-4.126851000	 4.897769000
 C	-0.792085000	-4.910726000	 4.636544000
 C	-1.186764000	-2.505317000	 3.256440000
 C	-2.113750000	-2.926273000	 4.205381000
 H	-1.330009000	-1.566905000	 2.731780000
 H	 1.000740000	-5.111832000	 3.460235000
 H	-0.649246000	-5.853241000	 5.157536000
 H	-2.650155000	-4.452804000	 5.634526000
 H	-2.989581000	-2.315736000	 4.407143000
 C	-0.315572000	 2.618251000	 1.922572000
 C	 0.422348000	 1.958202000	 2.910643000
 C	-1.715558000	 2.541502000	 1.950854000
 C	-0.224301000	 1.234716000	 3.916020000
 H	 1.508550000	 1.996549000	 2.882543000
 C	-2.364105000	 1.820586000	 2.954155000
 H	-2.299988000	 3.032774000	 1.176140000
 C	-1.618885000	 1.164029000	 3.939506000
 H	 0.361001000	 0.718689000	 4.672266000
 H	-3.449503000	 1.766239000	 2.964778000
 H	-2.122579000	 0.597754000	 4.718193000
 C	 0.356230000	-1.176967000	-3.285271000
 C	 0.213156000	-2.388312000	-2.599180000
 C	 1.641716000	-0.731129000	-3.622861000
 C	 1.335240000	-3.134551000	-2.230892000
 H	-0.780630000	-2.726088000	-2.314503000
 C	 2.763492000	-1.482516000	-3.269439000
 H	 1.770703000	 0.216387000	-4.142139000
 C	 2.613999000	-2.679128000	-2.561009000
 H	 1.221250000	-4.043675000	-1.648534000
 H	 3.756257000	-1.124094000	-3.530012000
 H	 3.477837000	-3.246769000	-2.231498000
 C	-2.159603000	 3.973608000	-2.967859000
 H	-2.468809000	 3.876711000	-4.011977000
 H	-2.877631000	 3.439802000	-2.336223000
 H	-2.167527000	 5.031536000	-2.695315000
 C	 0.280345000	 4.190822000	-3.656458000
 H	 1.288020000	 3.770542000	-3.570277000
 H	-0.023497000	 4.162082000	-4.704869000
 H	 0.304371000	 5.231696000	-3.325280000

-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

