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

heterocoupled_Cu1_SP

1 1
 29	 3.678201000	 4.747742000	 10.084200000
 6	 3.547095000	 1.145145000	 10.198660000
 6	 4.873041000	 4.259143000	 6.870922000
 7	 3.663752000	 3.191499000	 8.714210000
 6	 4.748127000	 5.629865000	 6.618154000
 1	 3.762561000	 6.087973000	 6.648606000
 8	 3.485210000	 1.149292000	 7.798753000
 6	 7.275886000	 4.450170000	 6.568474000
 1	 8.258498000	 3.986394000	 6.552462000
 6	 7.141569000	 5.819006000	 6.310877000
 1	 8.019135000	 6.420285000	 6.088852000
 6	 5.874990000	 6.408616000	 6.340841000
 1	 5.762942000	 7.472157000	 6.146871000
 6	 3.647282000	 3.454050000	 7.254574000
 1	 2.752616000	 4.044140000	 7.045049000
 6	 6.148441000	 3.677657000	 6.854201000
 1	 6.264596000	 2.618080000	 7.070158000
 6	 3.519029000	 2.036633000	 6.642905000
 1	 2.586770000	 1.901972000	 6.091214000
 1	 4.363196000	 1.740970000	 6.016210000
 6	 3.574621000	 1.929639000	 8.900576000
 6	 2.205086000	 0.364145000	 10.263332000
 1	 2.174447000	-0.246574000	 11.169012000
 1	 2.112121000	-0.288793000	 9.392433000
 1	 1.357246000	 1.057049000	 10.277488000
 6	 3.583181000	 8.355519000	 10.201039000
 7	 5.053742000	 6.299498000	 10.065770000
 8	 5.979150000	 8.344717000	 10.044687000
 6	 6.909709000	 5.093070000	 11.110660000
 6	 6.931872000	 5.519948000	 12.445424000
 1	 6.724197000	 6.559841000	 12.687408000
 6	 7.205872000	 4.615603000	 13.473408000
 1	 7.224472000	 4.958828000	 14.504409000
 6	 7.448884000	 3.269575000	 13.178223000
 1	 7.662031000	 2.566049000	 13.978554000
 6	 7.423317000	 2.836100000	 11.850030000
 1	 7.611150000	 1.792223000	 11.613071000
 6	 7.156558000	 3.745522000	 10.823351000
 1	 7.122373000	 3.408741000	 9.790199000
 6	 6.511046000	 6.031463000	 9.989044000
 1	 6.696611000	 5.537738000	 9.033230000
 6	 7.130600000	 7.451154000	 9.999039000
 1	 7.754256000	 7.662989000	 10.870483000
 1	 7.689363000	 7.672359000	 9.087595000
 6	 4.874309000	 7.565623000	 10.092600000
 6	 3.608907000	 9.117712000	 11.554906000
 1	 4.483657000	 9.771485000	 11.595415000
 1	 3.656858000	 8.414172000	 12.392614000
 1	 2.707038000	 9.725931000	 11.656727000
 6	 2.369293000	 4.394363000	 13.315955000
 7	 3.645759000	 3.278709000	 11.560570000
 6	 2.428284000	 5.784690000	 13.460621000
 1	 3.392484000	 6.284200000	 13.407278000
 8	 3.662427000	 1.283740000	 12.591149000
 6	-0.044287000	 4.497601000	 13.568492000
 1	-1.005263000	 3.991903000	 13.610082000
 6	 0.024135000	 5.887654000	 13.715021000
 1	-0.883305000	 6.463607000	 13.875456000
 6	 1.263328000	 6.530832000	 13.656473000
 1	 1.324109000	 7.610911000	 13.760410000
 6	 3.634195000	 3.617532000	 13.006326000
 1	 4.503475000	 4.246668000	 13.205581000
 6	 1.121377000	 3.757204000	 13.362241000
 1	 1.057604000	 2.678981000	 13.233117000
 6	 3.791199000	 2.236733000	 13.686124000
 1	 4.782764000	 2.104259000	 14.125666000
 1	 3.024246000	 2.005252000	 14.426909000
 6	 3.633119000	 2.004597000	 11.446053000
 6	 4.741912000	 0.155069000	 10.192708000
 1	 4.673300000	-0.505141000	 9.325098000
 1	 4.726943000	-0.452013000	 11.100628000
 1	 5.692343000	 0.697708000	 10.149445000
 7	 2.212668000	 6.231519000	 10.072804000
 8	 1.185938000	 8.220434000	 10.252621000
 6	 0.433330000	 5.032486000	 8.887457000
 6	 0.393764000	 5.574206000	 7.595268000
 1	 0.551706000	 6.639966000	 7.447833000
 6	 0.160685000	 4.753816000	 6.489617000
 1	 0.126207000	 5.186960000	 5.493571000
 6	-0.020254000	 3.377170000	 6.662531000
 1	-0.201793000	 2.739131000	 5.801861000
 6	 0.030683000	 2.827901000	 7.946358000
 1	-0.100561000	 1.758641000	 8.089069000
 6	 0.253792000	 3.654116000	 9.050626000
 1	 0.302496000	 3.227166000	 10.049299000
 6	 0.770135000	 5.888785000	 10.092325000
 1	 0.592462000	 5.309137000	 11.000775000
 6	 0.080074000	 7.272187000	 10.189209000
 1	-0.532623000	 7.528596000	 9.321942000
 1	-0.508571000	 7.384508000	 11.101215000
 6	 2.329073000	 7.501492000	 10.164182000
 6	 3.518763000	 9.364201000	 9.023341000
 1	 2.611571000	 9.967508000	 9.102492000
 1	 3.508677000	 8.837575000	 8.062788000
 1	 4.386925000	 10.026621000	 9.050297000

-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

