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

LCu1_Product_SP

1 1
 C	 4.588388000	 12.320472000	 5.527491000
 H	 5.579368000	 11.896762000	 5.709573000
 N	 4.029431000	 11.663278000	 4.319577000
 O	 4.170950000	 13.822899000	 3.733873000
 Cu	 3.494042000	 9.652854000	 4.251795000
 C	 4.688703000	 13.808361000	 5.097234000
 H	 4.068930000	 14.479652000	 5.695326000
 H	 5.715082000	 14.178390000	 5.067675000
 N	 2.910812000	 9.899316000	 2.276948000
 O	 2.330177000	 10.958650000	 0.389265000
 C	 3.830937000	 12.556374000	 3.423606000
 C	 3.244958000	 12.419646000	 2.032572000
 C	 2.838288000	 11.011487000	 1.635514000
 C	 1.832692000	 9.605218000	 0.193248000
 H	 2.145083000	 9.270610000	-0.796059000
 H	 0.741278000	 9.642794000	 0.252550000
 C	 2.472244000	 8.819531000	 1.363806000
 H	 1.719296000	 8.213722000	 1.876194000
 C	 2.300564000	 8.929186000	 5.910016000
 C	 3.208579000	 8.115758000	 5.993255000
 C	 4.267484000	 7.138837000	 6.219887000
 C	 4.154714000	 5.903309000	 5.341686000
 C	 4.400043000	 6.838027000	 7.748534000
 O	 4.256753000	 7.969048000	 8.566286000
 H	 5.356730000	 6.324754000	 7.919597000
 H	 3.595621000	 6.144716000	 8.008407000
 C	 4.593708000	 4.652326000	 5.802394000
 C	 4.085168000	 3.658920000	 3.654306000
 C	 4.554109000	 3.538305000	 4.963548000
 C	 3.683943000	 6.015562000	 4.025048000
 C	 3.649656000	 4.901326000	 3.188215000
 H	 3.365265000	 6.979069000	 3.641757000
 H	 4.984124000	 4.532712000	 6.806062000
 H	 4.898351000	 2.577727000	 5.335807000
 H	 4.061954000	 2.792008000	 2.999880000
 H	 3.294885000	 5.011702000	 2.169441000
 C	 3.701760000	 12.050789000	 6.726207000
 C	 4.208464000	 11.396685000	 7.852755000
 C	 2.347257000	 12.412640000	 6.695466000
 C	 3.375489000	 11.104744000	 8.936653000
 H	 5.253434000	 11.100624000	 7.872436000
 C	 1.513573000	 12.121293000	 7.775350000
 H	 1.942373000	 12.917715000	 5.821142000
 C	 2.027154000	 11.463640000	 8.899171000
 H	 3.777629000	 10.586726000	 9.802254000
 H	 0.465533000	 12.407531000	 7.742737000
 H	 1.377958000	 11.233448000	 9.739620000
 C	 3.624148000	 7.922542000	 0.931000000
 C	 3.334270000	 6.803993000	 0.134541000
 C	 4.953040000	 8.184332000	 1.277681000
 C	 4.355317000	 5.962532000	-0.307971000
 H	 2.302590000	 6.592118000	-0.138635000
 C	 5.976714000	 7.339274000	 0.835601000
 H	 5.190628000	 9.036944000	 1.902938000
 C	 5.682652000	 6.226482000	 0.045915000
 H	 4.114997000	 5.099326000	-0.922894000
 H	 7.005069000	 7.555463000	 1.112859000
 H	 6.479496000	 5.571119000	-0.295106000
 H	 4.975305000	 8.585563000	 8.336613000
 C	 1.983530000	 13.324268000	 1.955954000
 H	 1.221640000	 12.988341000	 2.667958000
 H	 2.252865000	 14.356140000	 2.191540000
 H	 1.562569000	 13.289974000	 0.948882000
 C	 4.313936000	 12.905372000	 1.012513000
 H	 5.205102000	 12.269744000	 1.051470000
 H	 3.903996000	 12.875157000	 0.000713000
 H	 4.603522000	 13.932376000	 1.245763000
 S	 5.894699000	 8.061816000	 5.707893000
 O	 6.320706000	 8.897283000	 6.858313000
 O	 5.603864000	 8.729923000	 4.409160000
 C	 7.114030000	 6.797045000	 5.419383000
 C	 7.925971000	 6.392312000	 6.482924000
 C	 7.185469000	 6.207539000	 4.153356000
 C	 8.838429000	 5.360097000	 6.262761000
 H	 7.853648000	 6.878902000	 7.449610000
 C	 8.102604000	 5.178200000	 3.954018000
 H	 6.535236000	 6.538551000	 3.352308000
 C	 8.922310000	 4.754360000	 5.005446000
 H	 9.483097000	 5.032099000	 7.072441000
 H	 8.172450000	 4.706087000	 2.978798000
 H	 9.632265000	 3.948369000	 4.843699000
 H	 1.433206000	 9.544279000	 6.052778000

-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

