! 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
Cu            3.009930         8.198556         4.766674
Co            0.025802        10.128612         5.104048
Co            1.079145         8.457666         2.242682
N            -1.040827        11.643962         6.162154
N             1.371368        10.674574         6.559437
N             2.990386        11.135238         8.029441
N             3.411460         9.437138         6.387639
N             4.908246         7.678514         5.180810
O             1.155208         8.597399         4.290934
H             0.626071         7.815202         4.635241
C            -2.279099        12.070284         5.876036
H            -2.762632        11.581549         5.037535
C            -2.909407        13.075121         6.604810
H            -3.911945        13.387869         6.336024
C            -2.229403        13.659089         7.673485
H            -2.693101        14.444172         8.261239
C            -0.944676        13.222050         7.978996
H            -0.386893        13.653347         8.802849
C            -0.378404        12.210655         7.201114
C             0.954238        11.668746         7.415064
C             1.940578        11.968616         8.335088
H             1.993486        12.676004         9.146793
C             2.599837        10.349649         6.927817
C             4.234105        10.981825         8.573658
H             4.482784        11.606293         9.421763
C             5.074452        10.062883         8.011803
H             6.063958         9.934890         8.427232
C             4.642010         9.295525         6.902279
C             5.494319         8.314314         6.222377
C             6.817172         8.050348         6.578950
H             7.275252         8.561534         7.416360
C             7.543693         7.122564         5.837533
H             8.574014         6.906092         6.097838
C             6.933237         6.484081         4.761657
H             7.464534         5.759495         4.155810
C             5.606674         6.788736         4.466556
H             5.079980         6.315330         3.647017
C             1.995561         5.809679         3.277907
O             2.710797         6.257802         4.213488
O             1.317997         6.406361         2.414445
C             1.977084         4.252390         3.219331
F             3.233634         3.762173         3.057475
F             1.487165         3.734613         4.374912
F             1.222428         3.775806         2.208477
C             3.895385         9.329225         2.182702
O             3.883876         9.715819         3.370023
O             3.079045         8.570411         1.591139
C             5.048189         9.878304         1.291988
F             6.177516        10.109364         2.001349
F             5.371590         9.039877         0.280092
F             4.674425        11.063120         0.730696
C            -1.789369         8.964808         2.927852
O            -0.980500         8.250484         2.291697
O            -1.588937         9.832475         3.812189
C            -3.297332         8.751109         2.598029
F            -3.889197         9.921920         2.244744
F            -3.503011         7.875103         1.591887
F            -3.959614         8.279915         3.688798
C             0.993705        11.488553         2.605206
O             0.947726        10.490286         1.848771
O             0.856067        11.580516         3.849402
C             1.279837        12.854707         1.909918
F             0.289315        13.747667         2.169246
F             2.438535        13.393003         2.375611
F             1.392667        12.754882         0.568450
C            -1.010894         7.509115         6.232564
O            -0.938245         8.757205         6.413273
O            -0.427664         6.788033         5.397665
C            -1.986560         6.805463         7.226699
F            -1.600508         7.006431         8.516076
F            -3.247062         7.303529         7.105582
F            -2.064424         5.469801         7.036250
O             0.858705         8.212210         0.103556
H             1.761176         8.349335        -0.233898
H             0.333951         8.938225        -0.272337
*