%nprocshared=12
%mem=20GB
#p b3lyp genecp scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 int=grid=ultrafine scf=xqc

LCu1R1R2_lli_horiz_SP

0 1
 C	 4.725757000	 11.489242000	 5.755431000
 H	 5.591597000	 10.827790000	 5.856340000
 N	 4.108755000	 11.204982000	 4.441922000
 O	 4.912239000	 13.291535000	 4.221093000
 Cu	 3.256799000	 9.324991000	 4.003188000
 C	 5.171728000	 12.970933000	 5.619002000
 H	 4.578484000	 13.654157000	 6.232452000
 H	 6.235043000	 13.128090000	 5.808997000
 N	 2.864487000	 10.107395000	 2.131567000
 O	 2.864449000	 11.427355000	 0.314882000
 C	 4.270240000	 12.227054000	 3.689884000
 C	 3.843867000	 12.442377000	 2.251729000
 C	 3.166502000	 11.242737000	 1.619828000
 C	 2.117800000	 10.248652000	-0.110003000
 H	 2.513749000	 9.928336000	-1.074228000
 H	 1.070093000	 10.542488000	-0.217549000
 C	 2.332985000	 9.241061000	 1.041136000
 H	 1.386469000	 8.812966000	 1.376182000
 C	 3.336701000	 7.678496000	 4.936993000
 C	 3.774238000	 6.665375000	 5.485593000
 C	 4.537602000	 5.586732000	 6.073322000
 C	 5.051532000	 5.866749000	 7.480581000
 C	 3.835460000	 4.197787000	 5.934807000
 O	 3.182488000	 4.004936000	 4.701493000
 H	 3.073086000	 4.153059000	 6.719181000
 H	 4.562241000	 3.395301000	 6.129606000
 C	 5.552271000	 4.834462000	 8.291442000
 C	 6.075050000	 6.421050000	 10.045590000
 C	 6.052314000	 5.109485000	 9.564839000
 C	 5.077333000	 7.180064000	 7.973498000
 C	 5.586831000	 7.454594000	 9.243270000
 H	 4.689438000	 7.983481000	 7.357140000
 H	 5.570222000	 3.812540000	 7.932234000
 H	 6.430345000	 4.295962000	 10.178458000
 H	 6.468739000	 6.634190000	 11.036107000
 H	 5.598854000	 8.478930000	 9.604729000
 C	 3.774465000	 11.233276000	 6.904449000
 C	 4.252827000	 10.691352000	 8.102287000
 C	 2.415534000	 11.556976000	 6.795428000
 C	 3.387885000	 10.476850000	 9.178430000
 H	 5.303146000	 10.422928000	 8.186925000
 C	 1.548991000	 11.338299000	 7.867208000
 H	 2.036375000	 11.966834000	 5.862971000
 C	 2.033643000	 10.798232000	 9.062669000
 H	 3.768954000	 10.046362000	 10.100282000
 H	 0.495276000	 11.586271000	 7.768869000
 H	 1.358266000	 10.624085000	 9.895999000
 C	 3.323551000	 8.124218000	 0.766741000
 C	 3.069552000	 6.831011000	 1.236671000
 C	 4.532127000	 8.383964000	 0.104463000
 C	 3.998969000	 5.807608000	 1.036559000
 H	 2.148292000	 6.628676000	 1.776127000
 C	 5.461095000	 7.362020000	-0.099175000
 H	 4.753324000	 9.387995000	-0.250761000
 C	 5.194798000	 6.070126000	 0.365329000
 H	 3.795756000	 4.812225000	 1.418704000
 H	 6.394424000	 7.575129000	-0.613770000
 H	 5.922873000	 5.277064000	 0.220199000
 H	 3.855127000	 4.163027000	 4.011794000
 C	 2.852510000	 13.637206000	 2.212351000
 H	 1.956675000	 13.418683000	 2.803710000
 H	 3.332348000	 14.530677000	 2.618869000
 H	 2.553022000	 13.834751000	 1.180143000
 C	 5.111037000	 12.775635000	 1.416857000
 H	 5.818184000	 11.938764000	 1.430160000
 H	 4.831843000	 12.981916000	 0.381305000
 H	 5.604853000	 13.657437000	 1.831251000
 S	 6.119998000	 5.416848000	 4.946745000
 O	 5.650410000	 4.861396000	 3.645104000
 O	 7.174878000	 4.681417000	 5.680656000
 C	 6.697604000	 7.089402000	 4.649648000
 C	 6.272162000	 7.756591000	 3.499398000
 C	 7.525033000	 7.698686000	 5.596263000
 C	 6.699950000	 9.067597000	 3.288305000
 H	 5.617414000	 7.260978000	 2.794303000
 C	 7.939056000	 9.013945000	 5.375262000
 H	 7.842196000	 7.154261000	 6.478874000
 C	 7.527301000	 9.695163000	 4.224419000
 H	 6.371680000	 9.596593000	 2.398974000
 H	 8.586398000	 9.502401000	 6.098022000
 H	 7.851022000	 10.719418000	 4.057958000

-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

