%nprocshared=24
%mem=120GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

LCu1_R1H_Nu_v2_SP

0 1
 C	 5.585563000	 9.617362000	-5.467697000
 N	 4.909531000	 9.789966000	-4.155846000
 O	 5.041159000	 11.858298000	-5.025724000
 Cu	 4.200032000	 8.206234000	-2.991254000
 C	 5.901541000	 11.069453000	-5.885159000
 H	 5.655995000	 11.301230000	-6.922042000
 H	 6.938873000	 11.348770000	-5.673853000
 N	 3.127626000	 9.685452000	-1.809874000
 O	 2.468471000	 11.685554000	-1.022687000
 C	 4.610881000	 11.033957000	-4.042226000
 C	 3.841202000	 11.803368000	-2.981434000
 C	 3.156614000	 10.955015000	-1.932891000
 C	 1.832719000	 10.739980000	-0.117837000
 H	 2.194665000	 10.944474000	 0.892226000
 H	 0.753874000	 10.905775000	-0.164692000
 C	 2.267511000	 9.347823000	-0.653492000
 H	 4.835735000	 9.187065000	-6.139985000
 H	 2.880884000	 8.818024000	 0.079714000
 C	 2.922525000	 6.523067000	-3.004374000
 C	 2.816115000	 7.016551000	-4.123001000
 C	 2.544524000	 7.250827000	-5.548166000
 C	 3.643519000	 6.702771000	-6.446021000
 C	 1.113288000	 6.779685000	-5.919748000
 O	 0.306289000	 7.951341000	-5.689121000
 H	 1.036888000	 6.500579000	-6.973534000
 H	 0.753590000	 5.972470000	-5.283108000
 O	 2.403638000	 8.698424000	-5.772277000
 C	 1.098072000	 9.042630000	-5.669879000
 O	 0.698466000	 10.175101000	-5.584648000
 C	 3.591313000	 6.965389000	-7.822918000
 C	 5.612796000	 5.676822000	-8.152656000
 C	 4.573299000	 6.455740000	-8.671773000
 C	 4.698982000	 5.944218000	-5.924163000
 C	 5.673670000	 5.427474000	-6.781384000
 H	 4.776986000	 5.767637000	-4.855112000
 H	 2.789348000	 7.575032000	-8.230286000
 H	 4.526414000	 6.666449000	-9.736747000
 H	 6.378332000	 5.280432000	-8.814171000
 H	 6.493897000	 4.850500000	-6.364794000
 H	 2.863244000	 5.961535000	-2.095910000
 C	 1.126858000	 8.446814000	-1.083904000
 C	 0.895442000	 7.236245000	-0.424139000
 C	 0.324047000	 8.793123000	-2.178976000
 C	-0.121112000	 6.377775000	-0.853093000
 H	 1.526285000	 6.952517000	 0.413032000
 C	-0.690371000	 7.938243000	-2.610107000
 H	 0.512305000	 9.717549000	-2.718963000
 C	-0.914115000	 6.725382000	-1.948868000
 H	-0.282055000	 5.435181000	-0.335969000
 H	-1.289930000	 8.209234000	-3.473582000
 H	-1.699939000	 6.056111000	-2.289572000
 C	 6.811922000	 8.731963000	-5.485462000
 C	 7.400912000	 8.468141000	-6.731702000
 C	 7.388665000	 8.197134000	-4.330237000
 C	 8.546673000	 7.679275000	-6.823559000
 H	 6.946055000	 8.866537000	-7.635957000
 C	 8.531795000	 7.395949000	-4.425986000
 H	 6.932717000	 8.365463000	-3.360567000
 C	 9.115853000	 7.136182000	-5.666705000
 H	 8.988064000	 7.478638000	-7.796489000
 H	 8.962041000	 6.972168000	-3.521866000
 H	 10.004217000	 6.513555000	-5.735209000
 C	 2.739022000	 12.633870000	-3.700683000
 H	 2.060073000	 11.976662000	-4.254622000
 H	 2.165216000	 13.198351000	-2.962451000
 H	 3.196788000	 13.335192000	-4.401133000
 C	 4.844323000	 12.748457000	-2.264075000
 H	 4.314177000	 13.366521000	-1.535333000
 H	 5.615115000	 12.170965000	-1.742144000
 H	 5.327606000	 13.400531000	-2.995616000
 O	 5.630881000	 5.303677000	-2.494493000
 S	 6.033821000	 6.215953000	-1.344539000
 O	 5.696747000	 7.720470000	-1.631738000
 C	 4.768009000	 5.851666000	-0.050439000
 C	 4.588178000	 6.748869000	 1.006867000
 C	 4.060023000	 4.649187000	-0.084437000
 C	 3.693133000	 6.439325000	 2.034138000
 H	 5.138776000	 7.685511000	 1.015879000
 C	 3.151412000	 4.348761000	 0.935963000
 H	 4.216928000	 3.968602000	-0.916872000
 C	 2.973098000	 5.239133000	 1.999132000
 H	 3.550919000	 7.135260000	 2.857317000
 H	 2.589076000	 3.418751000	 0.904947000
 H	 2.275387000	 5.000797000	 2.797676000

-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

