%nprocshared=24
%mem=120GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

NuAtt_R_min_v1_SP

1 1
 C	 0.724612000	 3.716967000	-0.806436000
 H	-0.193561000	 3.501472000	-1.357545000
 N	 0.695579000	 2.903395000	 0.448551000
 O	 1.070998000	 4.996601000	 1.150219000
 Cu	 0.455270000	 0.873682000	 0.452981000
 C	 0.705940000	 5.155479000	-0.254743000
 H	-0.296874000	 5.589980000	-0.282634000
 H	 1.414107000	 5.844904000	-0.712709000
 N	 0.724988000	 0.907289000	 2.471982000
 O	 0.990134000	 1.639136000	 4.571003000
 C	 0.933626000	 3.687773000	 1.436171000
 C	 1.083124000	 3.372883000	 2.913323000
 C	 0.922504000	 1.903930000	 3.252369000
 C	 0.665839000	 0.223333000	 4.738446000
 H	 1.450990000	-0.229058000	 5.344494000
 H	-0.286982000	 0.165761000	 5.270368000
 C	 0.602101000	-0.327131000	 3.292495000
 H	 1.463325000	-0.953938000	 3.055621000
 C	 0.035139000	-0.464348000	-0.757355000
 C	-0.146793000	-1.396625000	-1.575130000
 C	-0.250641000	-2.416063000	-2.468155000
 C	-1.414278000	-3.288459000	-2.505917000
 C	 0.922302000	-2.634134000	-3.415559000
 O	 1.930211000	-1.674935000	-3.330597000
 H	 1.299285000	-3.656458000	-3.234435000
 H	 0.528586000	-2.625366000	-4.441149000
 C	-1.514641000	-4.339373000	-3.447056000
 C	-3.654243000	-4.982719000	-2.521171000
 C	-2.625867000	-5.175104000	-3.450998000
 C	-2.462375000	-3.109086000	-1.571756000
 C	-3.568738000	-3.947755000	-1.581743000
 H	-2.386246000	-2.315239000	-0.836060000
 H	-0.726577000	-4.506139000	-4.173044000
 H	-2.692864000	-5.978953000	-4.178046000
 H	-4.519363000	-5.639954000	-2.527330000
 H	-4.364374000	-3.800447000	-0.857302000
 C	 1.918391000	 3.297874000	-1.652745000
 C	 1.800021000	 2.137998000	-2.433009000
 C	 3.147237000	 3.968947000	-1.625635000
 C	 2.882257000	 1.648449000	-3.164093000
 H	 0.857871000	 1.598229000	-2.443907000
 C	 4.226011000	 3.499966000	-2.382242000
 H	 3.281148000	 4.857534000	-1.015288000
 C	 4.098564000	 2.337964000	-3.148454000
 H	 2.769547000	 0.725343000	-3.725547000
 H	 5.169733000	 4.038697000	-2.361460000
 H	 4.942668000	 1.970327000	-3.725864000
 C	-0.657061000	-1.086370000	 2.927036000
 C	-0.556896000	-2.349649000	 2.333567000
 C	-1.922373000	-0.511159000	 3.107881000
 C	-1.707349000	-3.037902000	 1.939355000
 H	 0.426848000	-2.773972000	 2.160440000
 C	-3.072214000	-1.195837000	 2.711338000
 H	-2.008746000	 0.477975000	 3.552571000
 C	-2.966578000	-2.462871000	 2.127171000
 H	-1.617967000	-4.015138000	 1.472867000
 H	-4.049104000	-0.742109000	 2.857007000
 H	-3.861764000	-2.996953000	 1.819179000
 H	 2.406041000	-1.835534000	-2.472930000
 C	-0.007895000	 4.165258000	 3.685633000
 H	-1.010192000	 3.846634000	 3.379036000
 H	 0.098728000	 5.233341000	 3.483547000
 H	 0.101844000	 3.995599000	 4.758938000
 C	 2.494112000	 3.830519000	 3.372542000
 H	 3.278185000	 3.293872000	 2.829595000
 H	 2.612177000	 3.639349000	 4.441863000
 H	 2.613632000	 4.901355000	 3.191833000
 S	 2.607665000	-3.028748000	 0.153064000
 O	 3.231857000	-2.418705000	-1.115081000
 C	 3.925596000	-4.197279000	 0.669388000
 C	 4.900254000	-4.611095000	-0.239130000
 C	 3.936556000	-4.661783000	 1.988223000
 C	 5.911780000	-5.479546000	 0.183368000
 H	 4.873055000	-4.231564000	-1.255863000
 C	 4.944076000	-5.534671000	 2.403995000
 H	 3.175774000	-4.326233000	 2.687248000
 C	 5.935195000	-5.939797000	 1.503009000
 H	 6.681591000	-5.794487000	-0.516552000
 H	 4.961182000	-5.893112000	 3.430057000
 H	 6.721837000	-6.614958000	 1.829271000
 O	 2.658537000	-2.031339000	 1.346165000
 H	 4.115117000	-1.307505000	 1.556178000
 N	 4.955891000	-0.731092000	 1.869905000
 C	 5.199513000	 0.286047000	 0.749489000
 C	 4.419034000	-0.092890000	 3.159666000
 C	 6.068870000	-1.737881000	 2.044297000
 H	 5.937602000	 0.991873000	 1.135214000
 C	 3.890868000	 1.009357000	 0.425116000
 C	 5.751142000	-0.387776000	-0.509299000
 H	 3.429605000	 0.256863000	 2.862116000
 C	 5.217533000	 1.107213000	 3.665243000
 C	 4.222178000	-1.151765000	 4.242590000
 H	 5.712808000	-2.475545000	 2.762006000
 H	 6.143688000	-2.260479000	 1.091364000
 C	 7.418972000	-1.176386000	 2.464655000
 H	 3.500150000	 1.593511000	 1.261066000
 H	 4.068368000	 1.701229000	-0.398829000
 H	 3.126876000	 0.291461000	 0.112422000
 H	 6.767191000	-0.770228000	-0.377418000
 H	 5.089384000	-1.194712000	-0.840987000
 H	 5.786086000	 0.366088000	-1.302936000
 H	 5.282798000	 1.912357000	 2.929017000
 H	 4.694962000	 1.508647000	 4.540191000
 H	 6.228899000	 0.837613000	 3.977056000
 H	 3.673629000	-2.016531000	 3.857558000
 H	 5.171650000	-1.488511000	 4.670539000
 H	 3.636480000	-0.708036000	 5.053506000
 H	 8.159382000	-1.980613000	 2.390729000
 H	 7.750981000	-0.358284000	 1.818158000
 H	 7.417058000	-0.824642000	 3.499185000

-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

