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

geom_81_SP

0 1
 C	 0.532882000	 3.170940000	 0.804669000
 H	 1.614719000	 3.090056000	 0.940341000
 N	 0.193918000	 2.536279000	-0.497176000
 O	-0.382409000	 4.683129000	-0.787147000
 Cu	 0.037938000	 0.497685000	-0.656705000
 C	 0.109083000	 4.647065000	 0.587313000
 H	-0.705362000	 4.971127000	 1.238644000
 H	 0.941856000	 5.348520000	 0.660114000
 N	-0.758468000	 0.771787000	-2.532115000
 O	-1.067954000	 1.761057000	-4.520226000
 C	-0.299232000	 3.430915000	-1.271912000
 C	-0.786270000	 3.296962000	-2.701377000
 C	-0.847825000	 1.864879000	-3.196735000
 C	-1.190685000	 0.338517000	-4.825937000
 H	-0.496266000	 0.109901000	-5.635651000
 H	-2.215743000	 0.161833000	-5.158915000
 C	-0.865058000	-0.370014000	-3.489290000
 H	-1.698902000	-0.998300000	-3.166470000
 C	 0.449242000	-0.911128000	 0.483239000
 C	 0.680815000	-1.830914000	 1.301709000
 C	 0.856437000	-2.825339000	 2.221483000
 C	-0.246620000	-3.146294000	 3.127226000
 C	 2.282173000	-3.184812000	 2.599690000
 O	 3.252516000	-2.840363000	 1.661168000
 H	 2.338636000	-4.247743000	 2.864829000
 H	 2.490269000	-2.601523000	 3.510551000
 O	 2.410834000	-4.562613000	 0.398786000
 C	 3.308872000	-3.696476000	 0.475394000
 O	 4.261928000	-3.407913000	-0.255310000
 C	-0.070077000	-4.062001000	 4.189626000
 C	-2.346090000	-3.696021000	 4.918530000
 C	-1.107903000	-4.326071000	 5.078063000
 C	-1.509964000	-2.528454000	 2.974302000
 C	-2.543363000	-2.798446000	 3.861856000
 H	-1.658354000	-1.822779000	 2.164303000
 H	 0.878483000	-4.568852000	 4.323096000
 H	-0.953725000	-5.027672000	 5.892579000
 H	-3.155618000	-3.905646000	 5.612245000
 H	-3.503955000	-2.307567000	 3.734831000
 C	-0.162589000	 2.438699000	 1.935508000
 C	 0.586050000	 1.740400000	 2.888138000
 C	-1.562543000	 2.372344000	 1.984220000
 C	-0.051048000	 0.987230000	 3.878095000
 H	 1.671842000	 1.769933000	 2.842881000
 C	-2.201125000	 1.623510000	 2.973200000
 H	-2.154975000	 2.895897000	 1.236876000
 C	-1.445455000	 0.927021000	 3.922530000
 H	 0.542230000	 0.439758000	 4.605435000
 H	-3.286718000	 1.577893000	 3.000178000
 H	-1.940931000	 0.334251000	 4.686164000
 C	 0.421197000	-1.168332000	-3.425544000
 C	 0.464266000	-2.345622000	-2.668276000
 C	 1.611023000	-0.656851000	-3.960776000
 C	 1.678075000	-2.988823000	-2.418289000
 H	-0.453572000	-2.730978000	-2.229591000
 C	 2.823753000	-1.310893000	-3.732496000
 H	 1.597798000	 0.267575000	-4.534817000
 C	 2.861392000	-2.467138000	-2.947193000
 H	 1.718577000	-3.856068000	-1.765711000
 H	 3.742158000	-0.901791000	-4.146443000
 H	 3.802189000	-2.946441000	-2.699786000
 C	-2.221315000	 3.882865000	-2.800261000
 H	-2.579467000	 3.803686000	-3.829886000
 H	-2.909859000	 3.339235000	-2.144543000
 H	-2.215177000	 4.935738000	-2.509644000
 C	 0.183831000	 4.106283000	-3.603673000
 H	 1.193395000	 3.683300000	-3.568144000
 H	-0.168253000	 4.090691000	-4.637280000
 H	 0.224503000	 5.142931000	-3.260525000

-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

