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

LCu1R1R2_lro_SP

0 1
 C	 4.837957000	 12.293308000	 5.365848000
 H	 5.834373000	 11.854961000	 5.453261000
 N	 4.196676000	 11.738099000	 4.141031000
 O	 4.053301000	 13.965889000	 3.882103000
 Cu	 3.770373000	 9.681124000	 3.969012000
 C	 4.917481000	 13.804177000	 5.046303000
 H	 4.545170000	 14.456522000	 5.836949000
 H	 5.924172000	 14.115971000	 4.755058000
 N	 2.792767000	 10.177859000	 2.216903000
 O	 2.133085000	 11.306799000	 0.391179000
 C	 3.778090000	 12.718611000	 3.434393000
 C	 2.994103000	 12.703104000	 2.137201000
 C	 2.663986000	 11.311046000	 1.632336000
 C	 1.922188000	 9.913548000	 0.020931000
 H	 2.568108000	 9.696734000	-0.833595000
 H	 0.875751000	 9.795903000	-0.265819000
 C	 2.308202000	 9.118925000	 1.298457000
 H	 1.425463000	 8.661403000	 1.755126000
 C	 4.315050000	 8.214524000	 5.032703000
 C	 4.771064000	 7.311582000	 5.734498000
 C	 5.368864000	 6.273655000	 6.550349000
 C	 5.811264000	 5.037154000	 5.762006000
 C	 4.462135000	 5.884588000	 7.737436000
 O	 4.117080000	 7.029279000	 8.502926000
 H	 4.956674000	 5.140873000	 8.372001000
 H	 3.574682000	 5.411005000	 7.293732000
 C	 6.141569000	 3.831946000	 6.404443000
 C	 6.664549000	 2.795201000	 4.278797000
 C	 6.561248000	 2.721327000	 5.668595000
 C	 5.925893000	 5.100822000	 4.365096000
 C	 6.345948000	 3.991850000	 3.631689000
 H	 5.677658000	 6.024726000	 3.854196000
 H	 6.090283000	 3.744310000	 7.483177000
 H	 6.808394000	 1.799428000	 6.188704000
 H	 6.989839000	 1.930371000	 3.706248000
 H	 6.421874000	 4.067170000	 2.550572000
 C	 4.012659000	 11.903252000	 6.578481000
 C	 4.408236000	 10.814421000	 7.363279000
 C	 2.806657000	 12.556037000	 6.871623000
 C	 3.619367000	 10.389505000	 8.434637000
 H	 5.318283000	 10.271406000	 7.127943000
 C	 2.020870000	 12.138377000	 7.947010000
 H	 2.473460000	 13.388736000	 6.256028000
 C	 2.427092000	 11.053256000	 8.731874000
 H	 3.935832000	 9.522558000	 9.005838000
 H	 1.091094000	 12.656143000	 8.169374000
 H	 1.811242000	 10.726242000	 9.566170000
 C	 3.361100000	 8.050336000	 1.078940000
 C	 3.020267000	 6.695259000	 1.133149000
 C	 4.691044000	 8.410649000	 0.818350000
 C	 3.990338000	 5.711175000	 0.922866000
 H	 1.994086000	 6.408190000	 1.350653000
 C	 5.661843000	 7.430605000	 0.612255000
 H	 4.968559000	 9.461507000	 0.797716000
 C	 5.312290000	 6.077058000	 0.659883000
 H	 3.715008000	 4.661225000	 0.975191000
 H	 6.691355000	 7.721390000	 0.420938000
 H	 6.068559000	 5.313610000	 0.498843000
 H	 3.441116000	 6.749272000	 9.141507000
 C	 1.652341000	 13.451405000	 2.370930000
 H	 1.061330000	 12.953592000	 3.146984000
 H	 1.850808000	 14.479262000	 2.684223000
 H	 1.073239000	 13.471443000	 1.443986000
 C	 3.834316000	 13.438832000	 1.059000000
 H	 4.773234000	 12.907693000	 0.868262000
 H	 3.272242000	 13.503452000	 0.124955000
 H	 4.068157000	 14.449316000	 1.401634000
 S	 7.012373000	 7.094169000	 7.210019000
 O	 6.717167000	 8.412700000	 7.808268000
 O	 7.997875000	 7.018283000	 6.108950000
 C	 7.600449000	 6.033749000	 8.541945000
 C	 7.034232000	 6.166394000	 9.813491000
 C	 8.601832000	 5.097449000	 8.276993000
 C	 7.484929000	 5.335581000	 10.839703000
 H	 6.247155000	 6.894692000	 9.979023000
 C	 9.048015000	 4.276599000	 9.314667000
 H	 9.020288000	 5.021804000	 7.279545000
 C	 8.489528000	 4.394094000	 10.590726000
 H	 7.055244000	 5.424905000	 11.833498000
 H	 9.830221000	 3.546838000	 9.125715000
 H	 8.838451000	 3.751441000	 11.394485000

-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

