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

LCu1R1R2_rri_SP

0 1
 C	 4.469976000	 12.132881000	 5.799774000
 H	 5.398365000	 11.657408000	 6.122312000
 N	 4.130921000	 11.623316000	 4.439510000
 O	 4.177841000	 13.860077000	 4.205566000
 Cu	 3.488234000	 9.598599000	 4.113267000
 C	 4.686782000	 13.644566000	 5.553801000
 H	 4.134488000	 14.296360000	 6.231727000
 H	 5.744347000	 13.921524000	 5.555452000
 N	 3.025708000	 10.194149000	 2.198303000
 O	 2.887543000	 11.405464000	 0.312153000
 C	 3.958153000	 12.635233000	 3.675247000
 C	 3.546674000	 12.681507000	 2.218395000
 C	 3.158352000	 11.337642000	 1.632499000
 C	 2.610993000	 10.048599000	-0.135526000
 H	 3.430675000	 9.742065000	-0.791129000
 H	 1.672705000	 10.058450000	-0.691885000
 C	 2.551775000	 9.226928000	 1.179473000
 H	 1.516414000	 8.972643000	 1.430155000
 C	 3.776567000	 8.138476000	 5.284901000
 C	 4.313707000	 7.301839000	 6.012438000
 C	 5.152440000	 6.418454000	 6.791084000
 C	 5.545321000	 5.125698000	 6.084758000
 C	 4.615510000	 6.194827000	 8.240962000
 O	 4.115558000	 7.361311000	 8.859767000
 H	 5.399405000	 5.730856000	 8.856020000
 H	 3.786623000	 5.484610000	 8.163362000
 C	 6.113258000	 4.050989000	 6.789469000
 C	 6.324576000	 2.776657000	 4.740299000
 C	 6.493966000	 2.885653000	 6.122672000
 C	 5.388595000	 5.009645000	 4.695004000
 C	 5.772505000	 3.844709000	 4.030105000
 H	 4.962184000	 5.836205000	 4.136628000
 H	 6.277951000	 4.118550000	 7.857840000
 H	 6.927404000	 2.064045000	 6.686910000
 H	 6.621271000	 1.868153000	 4.222481000
 H	 5.634218000	 3.776370000	 2.955084000
 C	 3.359838000	 11.759487000	 6.763131000
 C	 3.529770000	 10.676144000	 7.631820000
 C	 2.123599000	 12.419848000	 6.724987000
 C	 2.482116000	 10.256728000	 8.455632000
 H	 4.472955000	 10.137684000	 7.638372000
 C	 1.079269000	 12.010568000	 7.555275000
 H	 1.969847000	 13.249489000	 6.038240000
 C	 1.257328000	 10.926737000	 8.422291000
 H	 2.621898000	 9.392203000	 9.097386000
 H	 0.126218000	 12.532280000	 7.521994000
 H	 0.440758000	 10.603116000	 9.062573000
 C	 3.368073000	 7.951960000	 1.116622000
 C	 2.775679000	 6.786509000	 0.614283000
 C	 4.717995000	 7.925751000	 1.488479000
 C	 3.523114000	 5.615320000	 0.473023000
 H	 1.724800000	 6.796107000	 0.333439000
 C	 5.463024000	 6.751591000	 1.361651000
 H	 5.180408000	 8.817723000	 1.898906000
 C	 4.870399000	 5.596553000	 0.843804000
 H	 3.052308000	 4.718335000	 0.079374000
 H	 6.501533000	 6.739776000	 1.678950000
 H	 5.453489000	 4.686123000	 0.734395000
 H	 4.822090000	 8.031803000	 8.803852000
 C	 2.318158000	 13.623473000	 2.082664000
 H	 1.475853000	 13.249191000	 2.674400000
 H	 2.576919000	 14.625019000	 2.432969000
 H	 2.012942000	 13.683759000	 1.035295000
 C	 4.743249000	 13.248253000	 1.406343000
 H	 5.605094000	 12.574106000	 1.461833000
 H	 4.461100000	 13.369917000	 0.358268000
 H	 5.033096000	 14.221489000	 1.809725000
 S	 6.809160000	 7.398862000	 7.069035000
 O	 7.835790000	 6.485241000	 7.619451000
 O	 6.452540000	 8.612263000	 7.864279000
 C	 7.348873000	 7.948542000	 5.450353000
 C	 8.218569000	 7.141095000	 4.713892000
 C	 6.862720000	 9.158153000	 4.949160000
 C	 8.621481000	 7.572077000	 3.448333000
 H	 8.578786000	 6.205483000	 5.127481000
 C	 7.268315000	 9.574355000	 3.681698000
 H	 6.171952000	 9.746690000	 5.536524000
 C	 8.147427000	 8.783899000	 2.934600000
 H	 9.304855000	 6.961738000	 2.865097000
 H	 6.887655000	 10.509356000	 3.280590000
 H	 8.461986000	 9.110443000	 1.947077000

-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

