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

TSX_fromjacs2010_base_IRC_F_min_SP

1 1
 Cu	 0.407599000	 0.221915000	-0.010200000
 C	-1.601984000	 0.467937000	-0.366585000
 C	-1.320363000	-0.597330000	-0.922124000
 H	-2.056357000	 1.273914000	 0.240008000
 N	-2.696830000	 2.291001000	 1.694552000
 C	-2.595553000	 1.359104000	 2.855842000
 H	-3.007098000	 1.838093000	 3.757894000
 C	-4.061294000	 2.827397000	 1.380059000
 H	-3.882784000	 3.823090000	 0.958500000
 C	-1.674953000	 3.354950000	 1.662570000
 H	-0.688635000	 2.882309000	 1.626521000
 H	-1.788693000	 3.872328000	 0.701603000
 C	-1.476376000	-1.825587000	-1.737706000
 C	-0.164509000	-2.420041000	-2.210563000
 C	-2.494303000	-1.577441000	-2.876802000
 O	-2.224777000	-2.781905000	-0.932917000
 C	 0.034185000	-3.804407000	-2.233309000
 C	 0.849514000	-1.564366000	-2.657453000
 O	-3.759263000	-1.794796000	-2.220165000
 H	-2.371914000	-2.316866000	-3.673868000
 H	-2.460990000	-0.565087000	-3.276841000
 C	-3.558386000	-2.590289000	-1.147317000
 C	 1.257136000	-4.324357000	-2.665221000
 H	-0.752312000	-4.472103000	-1.898256000
 C	 2.065133000	-2.087506000	-3.097929000
 H	 0.696131000	-0.490110000	-2.659716000
 O	-4.421834000	-3.068478000	-0.466727000
 C	 2.276310000	-3.469095000	-3.092654000
 H	 1.411605000	-5.399593000	-2.664649000
 H	 2.843922000	-1.412343000	-3.441535000
 H	 3.226234000	-3.877309000	-3.426370000
 N	 1.458678000	 2.006240000	 0.038927000
 C	 1.148603000	 3.140977000	-0.874350000
 C	 2.682517000	 2.118549000	 0.414597000
 H	 0.252866000	 3.643008000	-0.504947000
 C	 2.395261000	 4.044170000	-0.717113000
 C	 0.890389000	 2.612681000	-2.272751000
 O	 3.349892000	 3.209580000	 0.010285000
 C	 3.437364000	 1.187409000	 1.347408000
 H	 2.859703000	 4.337914000	-1.658907000
 H	 2.202252000	 4.927808000	-0.104212000
 C	-0.405403000	 2.613741000	-2.799898000
 C	 1.934367000	 2.056330000	-3.026757000
 C	 3.134657000	-0.278194000	 1.075224000
 C	 4.955820000	 1.445782000	 1.273634000
 C	 2.911985000	 1.476433000	 2.787075000
 C	-0.657619000	 2.071633000	-4.063990000
 H	-1.220411000	 3.036764000	-2.217977000
 C	 1.687009000	 1.521649000	-4.291350000
 H	 2.944578000	 2.039057000	-2.623960000
 N	 2.077876000	-0.790427000	 0.552195000
 O	 4.039754000	-1.135355000	 1.574772000
 H	 5.473706000	 0.805905000	 1.990030000
 H	 5.347530000	 1.237744000	 0.273096000
 H	 5.168337000	 2.487861000	 1.519805000
 H	 1.839049000	 1.274560000	 2.854760000
 H	 3.443242000	 0.848419000	 3.507993000
 H	 3.094914000	 2.525775000	 3.039841000
 C	 0.387862000	 1.524044000	-4.811035000
 H	-1.667834000	 2.082932000	-4.464315000
 H	 2.504075000	 1.098225000	-4.868837000
 C	 2.111433000	-2.262360000	 0.808362000
 C	 3.577110000	-2.479496000	 1.229782000
 H	 0.194649000	 1.103816000	-5.794139000
 H	 1.879569000	-2.786051000	-0.120269000
 C	 1.064312000	-2.575326000	 1.862499000
 H	 3.711696000	-3.114001000	 2.105483000
 H	 4.199297000	-2.837936000	 0.405494000
 C	-0.153582000	-3.148348000	 1.484766000
 C	 1.253096000	-2.195728000	 3.200323000
 C	-1.175476000	-3.333963000	 2.419512000
 H	-0.307601000	-3.441585000	 0.453674000
 C	 0.241353000	-2.395653000	 4.139801000
 H	 2.188894000	-1.737286000	 3.510722000
 C	-0.978828000	-2.959659000	 3.750026000
 H	-2.121898000	-3.762080000	 2.101617000
 H	 0.400773000	-2.104238000	 5.174520000
 H	-1.769780000	-3.104327000	 4.480857000
 C	-1.712674000	 4.389879000	 2.794828000
 H	-0.885320000	 5.101609000	 2.680259000
 H	-2.647111000	 4.961143000	 2.784843000
 H	-1.615163000	 3.917825000	 3.778643000
 C	-1.138224000	 0.982814000	 3.172485000
 H	-0.538448000	 1.831207000	 3.513866000
 H	-1.130832000	 0.234793000	 3.971108000
 H	-0.643892000	 0.533762000	 2.302885000
 C	-3.384513000	 0.061321000	 2.611837000
 H	-4.452781000	 0.234719000	 2.469854000
 H	-3.006336000	-0.475589000	 1.734911000
 H	-3.274779000	-0.598113000	 3.479902000
 C	-4.992530000	 3.040369000	 2.585569000
 H	-4.512325000	 3.638249000	 3.366852000
 H	-5.887640000	 3.579997000	 2.254902000
 H	-5.327014000	 2.099682000	 3.033829000
 C	-4.747142000	 2.015718000	 0.269078000
 H	-4.121570000	 1.980521000	-0.630653000
 H	-4.959284000	 0.986117000	 0.569885000
 H	-5.699044000	 2.486948000	-0.005758000

-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

