%mem=120GB
%nproc=24
#p opt freq=NoRaman B3LYP empiricaldispersion=GD3 SCRF=(SMD,solvent=water) gen pseudo=read

Ottimizzazione CuHTSC corretto con coordinate di aqua_subst_no180.xyz (che non contiene angoli perfettamente a 180º)

1 2
6       -1.978995730      0.476055636      0.476539275
6       -1.152367470     -0.461878314     -0.396085581
1       -1.582596167      0.449634473      1.499780356
1       -1.570352098     -0.491910776     -1.410768870
1       -1.229320859     -1.466150732      0.028177093
6       -0.563555471      2.279030368     -0.164418542
6       -0.430585148      3.654125888     -0.179531676
6        0.849557136      4.207759076     -0.341416794
6        1.971707402      3.400003128     -0.466695667
6        1.859903471      1.992897190     -0.448476720
6        0.550566190      1.390045681     -0.313575762
1       -1.299763748      4.287876986     -0.054118091
1        2.959921551      3.836459665     -0.573326718
6        0.290627950     -0.016313705     -0.455279511
7        1.253422717     -0.892853200     -0.669790369
8       -1.845280894      1.824307289     -0.020029980
8        0.924913242      5.570212645     -0.344323868
1        1.850496278      5.843139334     -0.440308521
6       -3.444044459      0.123933670      0.486251666
6       -4.230477310      0.356308827     -0.653381707
6       -4.019431581     -0.470401308      1.608193178
6       -5.571753136      0.000913565     -0.660487580
1       -3.807423149      0.823156662     -1.536911479
6       -5.370326716     -0.842451408      1.605925250
1       -3.418831218     -0.649384776      2.494987165
6       -6.150245507     -0.607939419      0.475907873
1       -5.802079768     -1.303295061      2.486204067
8       -6.329877745      0.243831090     -1.780110963
1       -7.230299501     -0.075039436     -1.604628565
8       -7.479801617     -0.912004314      0.336178205
6       -8.145166388     -1.538077479      1.438117757
1       -8.130891251     -0.893964708      2.324597602
1       -9.175558014     -1.693323295      1.116208148
1       -7.685812406     -2.503567355      1.678452520
8        2.966881020      1.304056524     -0.571811031
7        0.871132106     -2.200648667     -0.940163431
1       -0.012875853     -2.357045602     -1.415949341
6        1.749774842     -3.215193904     -0.851145734
29       3.195437000     -0.602431000     -0.315508000
7        1.321324887     -4.427775112     -1.205395278
1        0.359386181     -4.592306459     -1.478372067
1        1.946405836     -5.218999343     -1.149336073
16       3.362318963     -2.953557249     -0.304338828
8        4.976540623     -0.335999962      0.009429526
1        5.492566739     -0.962528940     -0.503189710
1        5.153992921     -0.464282134      0.944124316

-O C H N S 0
6-31g(d,p)
****
-Cu 0
SDD
F 1 1.0
3.525 1.0
****

-Cu 0
SDD


