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

LCu1_R1H_v2_SP

1 1
 C	 4.899975000	 10.527492000	-5.759830000
 N	 4.213991000	 10.555651000	-4.446137000
 O	 5.056541000	 12.619567000	-4.654402000
 Cu	 3.261335000	 8.979726000	-3.571321000
 C	 5.459879000	 11.969383000	-5.894740000
 H	 5.017803000	 12.527858000	-6.721696000
 H	 6.548898000	 12.012057000	-5.951993000
 N	 3.078045000	 10.011406000	-1.820304000
 O	 2.924181000	 11.804691000	-0.488136000
 C	 4.371926000	 11.723743000	-3.930832000
 C	 3.859682000	 12.292823000	-2.622911000
 C	 3.283748000	 11.271151000	-1.664330000
 C	 2.262447000	 10.757626000	 0.280906000
 H	 2.727730000	 10.718774000	 1.266243000
 H	 1.209325000	 11.033750000	 0.374151000
 C	 2.482599000	 9.478099000	-0.563424000
 H	 4.147510000	 10.338998000	-6.527853000
 H	 3.228338000	 8.826878000	-0.096846000
 C	 2.403140000	 7.127221000	-3.453715000
 C	 2.777769000	 7.269530000	-4.622374000
 C	 3.038185000	 6.939866000	-6.047224000
 C	 2.660865000	 8.052978000	-7.011169000
 C	 4.465625000	 6.350282000	-6.172224000
 O	 4.258390000	 4.953313000	-5.886811000
 H	 4.876610000	 6.443545000	-7.176860000
 H	 5.164447000	 6.758702000	-5.446584000
 O	 2.230749000	 5.756228000	-6.358035000
 C	 2.965603000	 4.637458000	-6.113907000
 O	 2.516605000	 3.524727000	-6.105424000
 C	 3.122375000	 8.035408000	-8.334661000
 C	 1.931189000	 10.092298000	-8.801913000
 C	 2.765682000	 9.052472000	-9.220851000
 C	 1.798814000	 9.082399000	-6.608136000
 C	 1.439418000	 10.098084000	-7.495239000
 H	 1.407820000	 9.098164000	-5.596081000
 H	 3.756839000	 7.230727000	-8.689918000
 H	 3.138654000	 9.028574000	-10.240684000
 H	 1.657782000	 10.884871000	-9.492695000
 H	 0.774715000	 10.890415000	-7.162759000
 H	 1.979165000	 6.761970000	-2.536819000
 C	 1.221569000	 8.684535000	-0.825272000
 C	 1.022455000	 7.449103000	-0.199766000
 C	 0.256843000	 9.162316000	-1.722996000
 C	-0.121270000	 6.693070000	-0.474977000
 H	 1.769567000	 7.070787000	 0.494064000
 C	-0.881676000	 8.406172000	-2.003747000
 H	 0.410340000	 10.118298000	-2.217914000
 C	-1.071697000	 7.167479000	-1.382357000
 H	-0.263645000	 5.732960000	 0.013366000
 H	-1.618591000	 8.780395000	-2.709213000
 H	-1.955671000	 6.576429000	-1.604825000
 C	 5.964300000	 9.452464000	-5.839415000
 C	 6.358123000	 8.981722000	-7.098929000
 C	 6.594098000	 8.950339000	-4.693292000
 C	 7.367259000	 8.023928000	-7.212505000
 H	 5.863270000	 9.359015000	-7.990166000
 C	 7.594811000	 7.980974000	-4.806024000
 H	 6.293261000	 9.309644000	-3.713137000
 C	 7.983860000	 7.516120000	-6.065227000
 H	 7.663161000	 7.665571000	-8.194747000
 H	 8.070924000	 7.591190000	-3.910326000
 H	 8.761808000	 6.762709000	-6.151840000
 C	 2.729613000	 13.305164000	-2.970702000
 H	 1.889751000	 12.798401000	-3.458155000
 H	 2.371593000	 13.786508000	-2.057641000
 H	 3.119293000	 14.071540000	-3.645193000
 C	 5.028026000	 13.024093000	-1.906981000
 H	 4.668279000	 13.475184000	-0.980446000
 H	 5.837601000	 12.326007000	-1.669029000
 H	 5.422312000	 13.812056000	-2.550858000

-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

