%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
Si 1.56760906 0.63382807 0.29076904
H 1.54452259 1.9567754 0.99801171
H 2.41582697 -0.25680568 1.15097317
H 2.34823799 0.87516712 -0.9682185
Nb -0.96861401 -0.16348842 -0.05447515
N -2.73659084 0.649869 0.43642525
N -1.08452965 -1.91098989 -0.98491759
N -0.60250759 1.04588311 -1.64703697
N -0.49235258 -0.80436637 1.8151607
H -3.62783512 0.20462841 0.22628844
H -2.90327395 1.53423469 0.91502016
H -1.06513331 -2.01688624 -1.99500184
H -1.01786246 -2.80863373 -0.51410523
H -1.40835071 1.50719145 -2.06894556
H 0.24777602 1.40558963 -2.06917223
H 0.38716285 -0.93205423 2.30579571
H -1.26358835 -0.92068085 2.4723323

-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


