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

Optimization of the Nb(NH2)H2 3+  vacuum                 

1 1
 Nb                -0.00001700   -0.01518600   -0.02630000
 N                  0.00093200    1.93072000   -0.09380200
 N                 -0.00025100   -0.37635800    1.89556000
 N                 -1.74038200   -0.50631400   -0.81781400
 N                  1.73990600   -0.50799800   -0.81771300
 H                  0.00167000    2.56524600    0.70394900
 H                  0.00172300    2.46159700   -0.96777500
 H                 -0.83627100   -0.55397000    2.45418400
 H                  0.83556300   -0.55475900    2.45424200
 H                 -2.46410900    0.19349300   -0.98656200
 H                 -2.04713300   -1.40211100   -1.19372800
 H                  2.04581300   -1.40409200   -1.19360800
 H                  2.46427700    0.19113100   -0.98651000
 H                  1           B13    2           A12    5           D11    0
 H                  14           B14    1           A13    3           D12    0

 B13   2.000
 A12   174.24222
 D11  -65.09071
 B14   0.75000
 A13   178.000 -1
 D12   0.000061 

-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


