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

NuAtt_S_premin_v1_SP

1 1
 C	 0.843480000	-0.531891000	 0.677495000
 C	 0.744947000	-1.442179000	 1.534505000
 C	 0.603897000	-2.468109000	 2.415631000
 C	-0.628565000	-3.246974000	 2.467189000
 C	 1.756018000	-2.794967000	 3.355191000
 O	 2.898284000	-2.014772000	 3.180162000
 H	 1.970794000	-3.872417000	 3.260066000
 H	 1.385156000	-2.643980000	 4.380075000
 C	-0.829785000	-4.238622000	 3.454369000
 C	-2.993480000	-4.764117000	 2.510030000
 C	-2.003268000	-4.985231000	 3.473353000
 C	-1.641864000	-3.034398000	 1.503131000
 C	-2.808993000	-3.786105000	 1.524584000
 H	-1.487973000	-2.282898000	 0.736570000
 H	-0.076032000	-4.423899000	 4.211280000
 H	-2.147178000	-5.741960000	 4.238742000
 H	-3.906401000	-5.352789000	 2.526093000
 H	-3.576169000	-3.615485000	 0.774945000
 H	 3.358439000	-2.379565000	 2.377759000
 S	 2.898698000	-3.505568000	-0.070554000
 O	 3.965692000	-3.172110000	 0.998666000
 C	 3.841586000	-4.627204000	-1.173890000
 C	 4.973594000	-5.293157000	-0.702633000
 C	 3.389166000	-4.823847000	-2.481675000
 C	 5.671900000	-6.151513000	-1.557602000
 H	 5.308700000	-5.117210000	 0.314759000
 C	 4.087647000	-5.685311000	-3.330269000
 H	 2.512139000	-4.289359000	-2.832088000
 C	 5.230500000	-6.347826000	-2.869504000
 H	 6.561414000	-6.664269000	-1.200306000
 H	 3.745512000	-5.834284000	-4.351363000
 H	 5.774909000	-7.016005000	-3.531641000
 O	 2.650574000	-2.300502000	-1.013083000
 H	 3.907468000	-1.357856000	-1.284230000
 N	 4.740888000	-0.733269000	-1.534280000
 C	 4.619967000	 0.461551000	-0.577350000
 C	 4.507117000	-0.356242000	-2.996448000
 C	 5.921759000	-1.646916000	-1.300949000
 H	 3.551687000	 0.690058000	-0.593886000
 C	 4.962439000	 0.056896000	 0.854066000
 C	 5.395286000	 1.700373000	-1.029530000
 H	 5.287276000	 0.359223000	-3.264150000
 C	 4.610718000	-1.579173000	-3.910098000
 C	 3.122915000	 0.283551000	-3.132465000
 H	 5.738878000	-2.524431000	-1.920073000
 H	 5.834357000	-1.992376000	-0.270825000
 C	 7.292758000	-1.057798000	-1.594073000
 H	 4.413742000	-0.837678000	 1.153229000
 H	 4.669849000	 0.876025000	 1.519046000
 H	 6.034589000	-0.114968000	 0.993499000
 H	 5.034360000	 2.107283000	-1.978012000
 H	 6.467156000	 1.510707000	-1.120131000
 H	 5.263911000	 2.479628000	-0.271432000
 H	 5.625275000	-1.980895000	-3.972277000
 H	 4.316951000	-1.277261000	-4.920717000
 H	 3.934157000	-2.372625000	-3.580238000
 H	 3.021898000	 1.215390000	-2.574703000
 H	 2.348423000	-0.406582000	-2.786016000
 H	 2.935031000	 0.505999000	-4.187313000
 H	 8.031646000	-1.864620000	-1.533378000
 H	 7.578550000	-0.292617000	-0.867918000
 H	 7.353920000	-0.627785000	-2.599143000
 C	-1.103987000	 0.556353000	-3.014477000
 H	-1.978897000	 0.662754000	-2.363642000
 N	-0.026591000	 1.369468000	-2.374539000
 O	-0.680710000	 2.584062000	-4.142745000
 Cu	 0.879718000	 0.840113000	-0.586228000
 C	-1.343150000	 1.301537000	-4.343532000
 H	-0.880948000	 0.824313000	-5.210942000
 H	-2.395898000	 1.495892000	-4.550672000
 N	 1.747672000	 2.721904000	-0.577397000
 O	 2.204392000	 4.855559000	-1.089530000
 C	 0.072860000	 2.467998000	-3.030967000
 C	 0.892297000	 3.714342000	-2.742611000
 C	 1.624866000	 3.683907000	-1.416017000
 C	 2.900404000	 4.647029000	 0.176669000
 H	 2.617946000	 5.456016000	 0.851335000
 H	 3.973322000	 4.690606000	-0.026894000
 C	 2.440163000	 3.243351000	 0.633119000
 H	 3.295995000	 2.602263000	 0.842221000
 C	-0.767814000	-0.917546000	-3.108629000
 C	-1.323865000	-1.797036000	-2.170267000
 C	 0.104310000	-1.429034000	-4.078989000
 C	-1.026276000	-3.160382000	-2.200911000
 H	-1.994853000	-1.406959000	-1.408890000
 C	 0.396642000	-2.793552000	-4.119006000
 H	 0.563153000	-0.766279000	-4.806482000
 C	-0.169317000	-3.662859000	-3.182089000
 H	-1.459523000	-3.824851000	-1.458511000
 H	 1.071015000	-3.176835000	-4.880288000
 H	 0.060387000	-4.724311000	-3.214081000
 C	 1.488791000	 3.187718000	 1.811895000
 C	 1.655960000	 2.206770000	 2.796104000
 C	 0.386366000	 4.050398000	 1.884325000
 C	 0.738121000	 2.091482000	 3.843550000
 H	 2.494168000	 1.517829000	 2.733398000
 C	-0.529914000	 3.938437000	 2.930632000
 H	 0.240058000	 4.809632000	 1.119031000
 C	-0.355913000	 2.956815000	 3.912690000
 H	 0.877792000	 1.323821000	 4.599882000
 H	-1.378421000	 4.615607000	 2.980883000
 H	-1.070206000	 2.869730000	 4.727038000
 C	 1.929339000	 3.910354000	-3.880616000
 H	 2.633519000	 3.074674000	-3.922242000
 H	 1.411585000	 3.982534000	-4.840294000
 H	 2.488097000	 4.834682000	-3.713010000
 C	-0.085850000	 4.924109000	-2.714482000
 H	-0.827242000	 4.808982000	-1.916180000
 H	 0.473424000	 5.845808000	-2.542541000
 H	-0.607486000	 5.000807000	-3.670279000

-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

