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

zwitter_conformer_SP

0 1
 C	 0.481096000	 3.343822000	 0.778536000
 H	 1.564632000	 3.305648000	 0.918326000
 N	 0.166729000	 2.651094000	-0.499003000
 O	-0.503377000	 4.758690000	-0.860716000
 Cu	 0.148198000	 0.598482000	-0.603184000
 C	 0.005441000	 4.795373000	 0.507352000
 H	-0.811494000	 5.118466000	 1.155889000
 H	 0.815126000	 5.526553000	 0.539839000
 N	-0.720460000	 0.776849000	-2.461458000
 O	-1.115970000	 1.678784000	-4.476046000
 C	-0.367100000	 3.495455000	-1.302343000
 C	-0.846046000	 3.291652000	-2.725801000
 C	-0.868411000	 1.839825000	-3.163562000
 C	-1.138820000	 0.242751000	-4.739078000
 H	-0.390783000	 0.032674000	-5.505585000
 H	-2.132255000	-0.007493000	-5.115982000
 C	-0.832184000	-0.404853000	-3.365884000
 H	-1.677511000	-1.006197000	-3.021179000
 C	 0.572725000	-0.786202000	 0.559240000
 C	 0.770328000	-1.726522000	 1.364274000
 C	 0.896879000	-2.754018000	 2.248495000
 C	-0.217674000	-3.115748000	 3.124125000
 C	 2.180206000	-3.538057000	 2.297087000
 O	 3.215932000	-2.973985000	 1.552339000
 H	 1.966202000	-4.551346000	 1.910167000
 H	 2.489456000	-3.641402000	 3.348777000
 O	 3.034207000	-4.805328000	 0.166673000
 C	 3.658484000	-3.746475000	 0.387807000
 O	 4.609482000	-3.202576000	-0.182944000
 C	-0.165660000	-4.274242000	 3.932270000
 C	-2.369151000	-3.788091000	 4.804197000
 C	-1.234305000	-4.605149000	 4.759341000
 C	-1.373830000	-2.303690000	 3.178208000
 C	-2.434738000	-2.636404000	 4.011106000
 H	-1.419396000	-1.407120000	 2.569478000
 H	 0.701592000	-4.924486000	 3.905955000
 H	-1.184020000	-5.501845000	 5.369930000
 H	-3.199762000	-4.048460000	 5.454464000
 H	-3.313555000	-1.998915000	 4.045011000
 C	-0.193008000	 2.632558000	 1.935217000
 C	 0.574143000	 2.011783000	 2.926069000
 C	-1.589909000	 2.516833000	 1.979478000
 C	-0.042196000	 1.291853000	 3.953190000
 H	 1.658422000	 2.079849000	 2.885496000
 C	-2.207949000	 1.800131000	 3.004668000
 H	-2.195793000	 2.978641000	 1.202818000
 C	-1.433993000	 1.185973000	 3.995358000
 H	 0.565388000	 0.807505000	 4.712678000
 H	-3.291350000	 1.717096000	 3.029169000
 H	-1.913299000	 0.622087000	 4.790726000
 C	 0.437926000	-1.222935000	-3.262378000
 C	 0.435135000	-2.424174000	-2.544134000
 C	 1.654442000	-0.712928000	-3.736682000
 C	 1.630080000	-3.095827000	-2.277441000
 H	-0.504671000	-2.811158000	-2.155889000
 C	 2.848496000	-1.389708000	-3.482543000
 H	 1.674238000	 0.229273000	-4.280723000
 C	 2.841258000	-2.574624000	-2.739737000
 H	 1.639646000	-3.992479000	-1.665590000
 H	 3.787858000	-0.979230000	-3.844656000
 H	 3.768671000	-3.067388000	-2.468397000
 C	-2.294047000	 3.838614000	-2.853491000
 H	-2.647635000	 3.705381000	-3.878930000
 H	-2.971736000	 3.309232000	-2.175195000
 H	-2.313053000	 4.903269000	-2.610371000
 C	 0.109073000	 4.086419000	-3.657192000
 H	 1.126966000	 3.685611000	-3.604589000
 H	-0.241332000	 4.024841000	-4.689800000
 H	 0.127987000	 5.135932000	-3.353258000

-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

