%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 0.98213199 -0.2293649 0.0079615
N 1.65855508 -1.38898224 -0.20578132
C 3.03630183 -1.2242589 -0.14710242
C 3.24307003 0.09275974 0.1143493
N 1.98218993 0.66998115 0.20308316
H 3.72964152 -2.03769842 -0.29281628
H 4.15306086 0.65784696 0.24229932
H 1.17295179 -2.2570196 -0.38484128
H 1.80090719 1.64684614 0.3905314
Fe -0.99285152 -0.01119372 0.01306771
C -2.78977508 0.15621246 0.01168918
C -1.03513143 -1.18788455 1.37324314
C -0.97713339 -0.58916663 -1.69051597
C -0.76015709 1.72926601 0.35756469
O -3.93792039 0.26309022 0.01077198
O -1.02483164 -1.94695399 2.25006211
O -0.92953861 -0.96248967 -2.7875385
O -0.50791778 2.8426427 0.57986657

-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


