%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:

-1 1
N 1.01716051 0.02179946 0.15415868
H 1.32390394 -0.89519796 -0.18471976
H 1.34398784 0.67267587 -0.56651198
Fe -1.08843586 0.02718739 0.06818862
C -2.85670113 0.02799162 -0.01822308
C -0.97527537 -1.23588383 1.33555802
C -0.84330275 -0.39427153 -1.64988838
C -0.93720131 1.72757381 0.61606553
O -4.02225449 0.02536734 -0.08726756
O -0.84862437 -2.05928247 2.15210304
O -0.60669299 -0.66868861 -2.76312982
O -0.78495042 2.83008141 0.96540657

-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


