! TPSS D3BJ Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile)
%maxcore 6000

%pal nprocs 8 
end

%scf HFTyp UKS
end

*xyz 0 8
Co            8.193669        11.563247        13.682493
Co            8.355716         7.966828        13.516210
Cu            8.521427         9.832636        10.770656
N             8.499878        13.424785        14.604659
N             8.771697         6.149211        14.531643
N             9.108046         8.648241        15.329658
N             9.914249         9.545986        17.212729
N             9.100674        11.041947        15.519325
O             7.829584         9.776003        12.835862
O             7.114132        11.134599        10.220507
O            10.050996         8.569219        10.593283
O             7.370253        12.562341        11.978440
O             9.889806        11.273820        10.673830
O             7.633737         6.911157        11.834587
O            10.324246         7.946166        12.766540
O             6.223110        11.662258        14.476156
O            10.148621        11.726580        12.891524
O             7.281427         8.401266        10.146719
O             5.149942        10.049717        13.280877
C            10.645217         8.024159        11.560825
C             6.892887        12.179034        10.889886
C             9.122940        13.403911        15.806557
C             5.222292        11.011659        14.086215
C             7.164665         7.296837        10.743154
C             9.515432         7.651363        16.189126
C            10.437442        11.801724        11.677458
C             9.420519        12.064853        16.328127
C             8.184035        14.604114        14.053276
H             7.684691        14.555278        13.092850
C             9.351164         6.275061        15.750779
C             9.345462         9.797420        15.949208
C             8.574587         4.919277        14.032444
H             8.109833         4.876795        13.053882
C             9.446785        14.582716        16.483263
H             9.949001        14.552456        17.442082
C             9.745800         5.165395        16.500687
H            10.207592         5.300881        17.472135
C             8.476950        15.818441        14.668859
H             8.202489        16.747992        14.183508
C            10.020038         8.184280        17.358431
H            10.427091         7.735739        18.250321
C             9.119852        15.804957        15.904099
H             9.365095        16.731070        16.412637
C             8.942619         3.767206        14.720319
H             8.763770         2.794574        14.276504
C            10.001058        11.852671        17.604346
H            10.251697        12.682768        18.248943
C            12.004761         7.347192        11.212832
C             9.537473         3.894631        15.975690
H             9.836060         3.016207        16.537850
C             6.249503         6.284011         9.989424
C             3.851739        11.453492        14.688651
C             5.839574        13.151609        10.277124
C            10.242977        10.582726        18.040539
H            10.676733        10.330296        18.999271
F             6.358084         5.030484        10.476704
F             3.949558        12.497565        15.540516
F             2.987513        11.815836        13.703603
F             4.947182         6.658229        10.112024
F             6.357057        14.399452        10.148266
F             4.757819        13.244857        11.094263
F             3.274074        10.428204        15.371096
F            12.285542         7.362637         9.894013
F            13.020525         7.981186        11.855208
F             5.399038        12.766160         9.062167
F            12.014033         6.052876        11.618889
F             6.535088         6.235911         8.667115
O             6.280097         7.701973        14.245724
H             5.906716         6.924998        13.798819
H             5.744330         8.464049        13.921285
C            11.672567        12.699927        11.367099
F            11.983366        12.746774        10.055784
F            11.444026        13.973678        11.779771
F            12.766860        12.249227        12.031772
H             6.847802         9.797100        12.741674
*