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

geom_55_SP

0 1
 C	 0.652378000	 2.904498000	 0.772563000
 H	 1.742799000	 2.816059000	 0.810308000
 N	 0.205206000	 2.343195000	-0.525921000
 O	-0.230001000	 4.541609000	-0.703121000
 Cu	-0.004139000	 0.244697000	-0.866073000
 C	 0.223174000	 4.393688000	 0.673781000
 H	-0.617262000	 4.640082000	 1.328247000
 H	 1.040935000	 5.097117000	 0.838108000
 N	-0.757797000	 0.740978000	-2.690250000
 O	-1.259789000	 1.889652000	-4.551281000
 C	-0.242058000	 3.303735000	-1.243737000
 C	-0.773739000	 3.276485000	-2.662877000
 C	-0.907808000	 1.885092000	-3.249516000
 C	-1.421550000	 0.499194000	-4.958321000
 H	-0.804806000	 0.336234000	-5.843745000
 H	-2.474120000	 0.347349000	-5.207684000
 C	-0.972978000	-0.314048000	-3.717709000
 H	-1.774693000	-0.966586000	-3.364296000
 C	 0.426599000	-1.101302000	 0.386077000
 C	 0.701740000	-1.854675000	 1.325650000
 C	 0.976229000	-2.608180000	 2.500620000
 C	-0.224695000	-3.065011000	 3.267288000
 C	 2.138210000	-2.029228000	 3.310286000
 O	 3.348941000	-2.458201000	 2.683293000
 H	 2.118824000	-2.385819000	 4.346222000
 H	 2.108496000	-0.939182000	 3.298644000
 O	 1.946213000	-4.105785000	 2.038870000
 C	 3.192754000	-3.684279000	 2.080595000
 O	 4.158265000	-4.277646000	 1.642950000
 C	-0.073256000	-3.987588000	 4.317162000
 C	-2.438908000	-3.854423000	 4.803108000
 C	-1.172491000	-4.381952000	 5.076937000
 C	-1.500111000	-2.553193000	 2.988763000
 C	-2.597836000	-2.940989000	 3.758704000
 H	-1.621122000	-1.836719000	 2.184237000
 H	 0.905388000	-4.412331000	 4.517775000
 H	-1.043009000	-5.102672000	 5.879726000
 H	-3.295823000	-4.156908000	 5.399222000
 H	-3.578277000	-2.526846000	 3.539053000
 C	 0.059094000	 2.162009000	 1.952858000
 C	 0.858341000	 1.814061000	 3.046187000
 C	-1.298951000	 1.813392000	 1.961860000
 C	 0.311450000	 1.127428000	 4.134628000
 H	 1.915093000	 2.070762000	 3.042029000
 C	-1.844648000	 1.121403000	 3.042918000
 H	-1.921066000	 2.065986000	 1.106834000
 C	-1.039739000	 0.775103000	 4.132977000
 H	 0.944094000	 0.858978000	 4.976586000
 H	-2.894989000	 0.842185000	 3.031715000
 H	-1.462222000	 0.224726000	 4.968857000
 C	 0.295141000	-1.127167000	-3.886978000
 C	 0.337716000	-2.463820000	-3.478126000
 C	 1.457615000	-0.529141000	-4.394077000
 C	 1.522218000	-3.198565000	-3.580031000
 H	-0.556030000	-2.928060000	-3.068371000
 C	 2.640986000	-1.260231000	-4.497063000
 H	 1.440110000	 0.514277000	-4.701799000
 C	 2.675580000	-2.598086000	-4.088981000
 H	 1.543808000	-4.235274000	-3.255368000
 H	 3.536399000	-0.787287000	-4.891781000
 H	 3.598325000	-3.166904000	-4.165389000
 C	-2.181879000	 3.931263000	-2.680112000
 H	-2.570850000	 3.941782000	-3.701184000
 H	-2.877219000	 3.373060000	-2.043818000
 H	-2.119171000	 4.958695000	-2.314803000
 C	 0.205849000	 4.095014000	-3.548029000
 H	 1.195854000	 3.626854000	-3.566404000
 H	-0.174590000	 4.154054000	-4.570103000
 H	 0.303823000	 5.107396000	-3.148689000

-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

