%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
C 2.11518256 -0.00697919 -0.01244783
N 0.96149873 -0.0014248 -0.00661315
H 3.18629509 -0.01230809 -0.01844607
Fe -0.99119341 0.00814442 0.00379649
C -2.78441556 0.0177805 0.01401296
C -0.97748881 -1.29930373 1.27125348
C -0.98970984 -0.4377304 -1.76183962
C -0.96553339 1.75964348 0.50120291
O -3.93625584 0.02446052 0.02101923
O -0.96117905 -2.12848613 2.0750734
O -0.9811371 -0.72078612 -2.88154702
O -0.94127259 2.87045005 0.8165707

-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


