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

NuAtt_S_premin_v5_SP

1 1
 C	 0.250170000	 3.865283000	-0.648991000
 H	-0.802946000	 3.787986000	-0.925817000
 N	 0.496880000	 2.970578000	 0.516108000
 O	 1.245954000	 4.969855000	 1.194394000
 Cu	 0.344811000	 0.946664000	 0.326761000
 C	 0.574542000	 5.261590000	-0.068794000
 H	-0.323637000	 5.839591000	 0.162164000
 H	 1.254357000	 5.856614000	-0.679436000
 N	 1.325889000	 0.772706000	 2.133168000
 O	 2.072330000	 1.319508000	 4.174983000
 C	 1.081869000	 3.655276000	 1.430448000
 C	 1.618555000	 3.207509000	 2.774763000
 C	 1.646358000	 1.702944000	 2.956403000
 C	 2.136497000	-0.138560000	 4.164012000
 H	 3.192095000	-0.421135000	 4.189718000
 H	 1.633580000	-0.503388000	 5.060150000
 C	 1.446123000	-0.534758000	 2.839124000
 H	 2.089377000	-1.180571000	 2.242844000
 C	-0.118686000	-0.349833000	-0.923798000
 C	-0.168811000	-1.283434000	-1.758369000
 C	-0.092549000	-2.306493000	-2.653270000
 C	 0.745310000	-2.191988000	-3.837640000
 C	-0.855505000	-3.589879000	-2.341521000
 O	-1.090072000	-3.773776000	-0.972402000
 H	-1.826935000	-3.539707000	-2.854197000
 H	-0.308256000	-4.438626000	-2.774558000
 C	 0.670360000	-3.140979000	-4.884971000
 C	 2.420610000	-1.979418000	-6.082133000
 C	 1.493395000	-3.025357000	-5.998645000
 C	 1.674257000	-1.129363000	-3.948292000
 C	 2.509091000	-1.034630000	-5.053435000
 H	 1.748247000	-0.400786000	-3.149448000
 H	-0.040967000	-3.958010000	-4.837512000
 H	 1.420059000	-3.753720000	-6.800720000
 H	 3.074054000	-1.903925000	-6.946883000
 H	 3.232643000	-0.227544000	-5.109893000
 C	 1.115397000	 3.417587000	-1.812616000
 C	 0.534024000	 2.820812000	-2.936129000
 C	 2.511318000	 3.539151000	-1.747647000
 C	 1.332261000	 2.363663000	-3.988524000
 H	-0.546264000	 2.708069000	-2.983581000
 C	 3.309569000	 3.085103000	-2.797510000
 H	 2.977926000	 3.988993000	-0.873816000
 C	 2.720646000	 2.496984000	-3.921657000
 H	 0.870079000	 1.897272000	-4.853805000
 H	 4.389502000	 3.189765000	-2.740073000
 H	 3.342042000	 2.145377000	-4.740447000
 C	 0.075806000	-1.170032000	 2.963008000
 C	-0.263016000	-2.257244000	 2.150201000
 C	-0.888276000	-0.626351000	 3.824258000
 C	-1.550625000	-2.799341000	 2.198572000
 H	 0.472099000	-2.671353000	 1.466240000
 C	-2.170805000	-1.172640000	 3.879518000
 H	-0.640730000	 0.229063000	 4.449445000
 C	-2.504379000	-2.260652000	 3.064431000
 H	-1.806870000	-3.626272000	 1.543308000
 H	-2.910279000	-0.749390000	 4.554355000
 H	-3.505466000	-2.681995000	 3.104131000
 H	-0.190379000	-3.854469000	-0.564334000
 C	 0.706112000	 3.817357000	 3.875172000
 H	-0.314483000	 3.428489000	 3.794001000
 H	 0.680102000	 4.904758000	 3.767907000
 H	 1.100418000	 3.569960000	 4.863341000
 C	 3.070234000	 3.735308000	 2.932852000
 H	 3.718149000	 3.338292000	 2.143636000
 H	 3.468198000	 3.426612000	 3.902187000
 H	 3.078878000	 4.825906000	 2.879640000
 S	 2.568209000	-4.038402000	-1.300005000
 O	 1.529712000	-3.837251000	-0.176395000
 C	 3.441851000	-2.422392000	-1.306783000
 C	 2.972778000	-1.358473000	-0.538207000
 C	 4.575168000	-2.270403000	-2.111088000
 C	 3.644964000	-0.132778000	-0.559947000
 H	 2.081108000	-1.495279000	 0.060092000
 C	 5.244048000	-1.044598000	-2.135615000
 H	 4.934333000	-3.102699000	-2.710863000
 C	 4.781479000	 0.024036000	-1.358205000
 H	 3.269755000	 0.695084000	 0.036847000
 H	 6.125271000	-0.921167000	-2.759789000
 H	 5.300742000	 0.977986000	-1.383783000
 O	 3.708436000	-4.987850000	-0.851722000
 H	 4.643390000	-4.551083000	 0.394409000
 N	 5.354286000	-4.470933000	 1.190146000
 C	 4.531534000	-4.623740000	 2.472347000
 C	 6.273483000	-5.665097000	 0.893089000
 C	 5.976283000	-3.102608000	 1.027185000
 H	 5.241576000	-4.601555000	 3.301717000
 C	 3.775063000	-5.956189000	 2.461452000
 C	 3.541374000	-3.462846000	 2.605285000
 H	 5.566093000	-6.485331000	 0.761549000
 C	 7.239113000	-6.023038000	 2.020002000
 C	 6.988589000	-5.476139000	-0.444919000
 H	 6.499942000	-3.110290000	 0.072861000
 H	 5.142793000	-2.411300000	 0.906701000
 C	 6.898077000	-2.637020000	 2.146055000
 H	 4.435193000	-6.823960000	 2.538442000
 H	 3.102785000	-5.981178000	 3.324823000
 H	 3.169698000	-6.044965000	 1.553458000
 H	 4.034578000	-2.497223000	 2.744056000
 H	 2.882776000	-3.417994000	 1.731863000
 H	 2.918655000	-3.639560000	 3.488153000
 H	 6.738455000	-6.166462000	 2.981401000
 H	 7.721124000	-6.971402000	 1.758552000
 H	 8.027653000	-5.276702000	 2.143479000
 H	 6.285210000	-5.171070000	-1.225690000
 H	 7.806436000	-4.750772000	-0.385286000
 H	 7.421474000	-6.438282000	-0.738278000
 H	 7.176952000	-1.598097000	 1.936827000
 H	 6.412720000	-2.656775000	 3.126476000
 H	 7.819293000	-3.220611000	 2.202917000

-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

