%mem=3200MB
%nprocshared=12
#p opt=(z-matrix,maxcycles=500) freq=noraman b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(xqc,maxcyc=1000,conver=8,nosym)

Optimization of CuNH3 3+ - H2eta1                          

2 2
 Cu                 0.02311779    0.19736772    2.32339728
 N                  2.00905625    0.16485728    2.09687461
 N                 -1.91569710    0.62619436    2.09215107
 N                 -0.06602004   -0.54030251    4.22824669
 H                  2.53431125    0.44373886    2.93408672
 H                  2.32477435    0.80280069    1.35377781
 H                  2.37070087   -0.76061187    1.83174396
 H                 -2.36423756    1.01857431    2.92847350
 H                 -2.48126041   -0.19007739    1.82491475
 H                 -2.07302972    1.32049745    1.34916026
 H                  0.01948657    0.19991950    4.93602008
 H                  0.67900475   -1.21796398    4.42722540
 H                 -0.94791634   -1.02767859    4.42472808
 H                  1           B13    2           A12    4           D11    0
 H                  14          B14    1           A13   2            D12    0
 
B13     2.0000
A12     83.92962
D11     -153.79760
B14     0.75000
A13    179.000  -1 
D12     -83.72159  

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd



