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

NuAtt_S_postmin_v5_SP

1 1
 C	 1.004313000	 3.172372000	 0.773506000
 H	 1.681173000	 2.322255000	 0.670992000
 N	-0.159981000	 2.951372000	-0.126603000
 O	 0.636456000	 4.958700000	-0.742425000
 Cu	-1.574423000	 1.416363000	 0.258909000
 C	 1.639366000	 4.457108000	 0.191770000
 H	 1.834752000	 5.238939000	 0.926563000
 H	 2.547985000	 4.254039000	-0.381039000
 N	-2.861310000	 2.472686000	-0.926570000
 O	-3.719224000	 3.992538000	-2.334442000
 C	-0.298818000	 3.992456000	-0.859191000
 C	-1.363017000	 4.262706000	-1.909188000
 C	-2.662034000	 3.516617000	-1.645407000
 C	-4.882617000	 3.234463000	-1.885003000
 H	-5.478957000	 2.977925000	-2.760168000
 H	-5.460895000	 3.886143000	-1.224581000
 C	-4.272462000	 2.034576000	-1.131003000
 H	-4.731505000	 1.915872000	-0.147459000
 C	-1.313766000	-0.163142000	 1.262293000
 C	-1.011351000	-1.207033000	 1.841577000
 C	-0.588500000	-2.455519000	 2.428731000
 C	-1.573859000	-3.603155000	 2.253354000
 C	-0.043151000	-2.288235000	 3.877381000
 O	 0.781933000	-1.158791000	 4.068542000
 H	 0.474011000	-3.207142000	 4.186695000
 H	-0.915728000	-2.165391000	 4.525920000
 C	-1.606276000	-4.692208000	 3.137580000
 C	-3.338540000	-5.748994000	 1.815559000
 C	-2.489225000	-5.752953000	 2.923119000
 C	-2.434658000	-3.606174000	 1.143566000
 C	-3.306455000	-4.671149000	 0.925361000
 H	-2.415650000	-2.766441000	 0.457597000
 H	-0.943432000	-4.732281000	 3.994408000
 H	-2.505129000	-6.584687000	 3.622074000
 H	-4.021643000	-6.577209000	 1.647405000
 H	-3.965077000	-4.657802000	 0.060705000
 C	 0.523373000	 3.239568000	 2.210364000
 C	 0.682064000	 2.127517000	 3.044144000
 C	-0.167278000	 4.360776000	 2.691328000
 C	 0.168842000	 2.131660000	 4.342910000
 H	 1.175197000	 1.237239000	 2.666251000
 C	-0.673669000	 4.372457000	 3.991956000
 H	-0.317828000	 5.225258000	 2.048230000
 C	-0.505337000	 3.257324000	 4.820889000
 H	 0.287933000	 1.245551000	 4.958699000
 H	-1.202021000	 5.249103000	 4.357786000
 H	-0.904258000	 3.266972000	 5.831890000
 C	-4.290511000	 0.696860000	-1.852258000
 C	-4.338407000	-0.485572000	-1.101147000
 C	-4.197605000	 0.610781000	-3.247909000
 C	-4.315697000	-1.731180000	-1.732440000
 H	-4.383801000	-0.428430000	-0.016920000
 C	-4.186660000	-0.633819000	-3.882312000
 H	-4.135559000	 1.513975000	-3.849838000
 C	-4.247291000	-1.808199000	-3.126039000
 H	-4.357480000	-2.637899000	-1.134753000
 H	-4.128167000	-0.685152000	-4.966428000
 H	-4.240190000	-2.776087000	-3.620196000
 H	 1.472938000	-1.183199000	 3.381020000
 C	-1.644300000	 5.781419000	-1.987630000
 H	-2.032377000	 6.159164000	-1.035989000
 H	-0.724593000	 6.319347000	-2.224548000
 H	-2.379635000	 5.983401000	-2.768282000
 C	-0.811238000	 3.754048000	-3.272975000
 H	-0.630328000	 2.675446000	-3.240789000
 H	-1.531537000	 3.967604000	-4.068265000
 H	 0.126877000	 4.267036000	-3.506035000
 S	 0.961140000	-2.931974000	 1.343020000
 O	 2.044347000	-1.952242000	 1.652348000
 C	 1.522712000	-4.557104000	 1.836175000
 C	 2.484049000	-4.663455000	 2.845724000
 C	 0.951075000	-5.681442000	 1.232814000
 C	 2.885002000	-5.935958000	 3.253883000
 H	 2.914358000	-3.772995000	 3.291743000
 C	 1.363954000	-6.945353000	 1.652374000
 H	 0.202824000	-5.566512000	 0.456546000
 C	 2.325058000	-7.071382000	 2.660459000
 H	 3.635260000	-6.038511000	 4.032207000
 H	 0.932520000	-7.830193000	 1.194130000
 H	 2.640139000	-8.059305000	 2.984127000
 O	 0.528330000	-3.030643000	-0.081669000
 H	 1.238640000	-1.768346000	-1.142611000
 N	 1.602828000	-1.147235000	-1.889660000
 C	 2.900777000	-1.822543000	-2.361822000
 C	 0.467331000	-1.179068000	-2.933923000
 C	 1.814797000	 0.182332000	-1.189239000
 C	 2.613942000	-3.264772000	-2.790323000
 C	 3.965205000	-1.784910000	-1.262346000
 H	 3.246721000	-1.243601000	-3.218984000
 C	 0.861124000	-0.638416000	-4.306065000
 C	-0.781711000	-0.502434000	-2.381910000
 H	 0.249713000	-2.245000000	-3.026332000
 C	 2.436668000	 1.282144000	-2.038127000
 H	 0.842857000	 0.485420000	-0.801320000
 H	 2.430741000	-0.044844000	-0.319870000
 H	 1.973199000	-3.329520000	-3.673358000
 H	 3.564435000	-3.744442000	-3.042655000
 H	 2.151937000	-3.832036000	-1.974998000
 H	 4.323591000	-0.773001000	-1.057031000
 H	 3.600355000	-2.223202000	-0.327945000
 H	 4.824113000	-2.372170000	-1.601212000
 H	 1.717121000	-1.159516000	-4.742910000
 H	 0.008694000	-0.794347000	-4.975837000
 H	 1.074820000	 0.432302000	-4.286659000
 H	-1.023250000	-0.849185000	-1.373551000
 H	-0.690516000	 0.587747000	-2.361079000
 H	-1.623040000	-0.752322000	-3.032087000
 H	 2.740366000	 2.098347000	-1.375307000
 H	 3.331169000	 0.948930000	-2.572201000
 H	 1.728965000	 1.693611000	-2.761505000

-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

