%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
C 1.04687479 0.06281019 0.01588868
C 1.76268855 -1.13166639 -0.25754627
C 3.15130895 -1.20131315 -0.28140215
C 3.89295926 -0.04069658 -0.02406823
C 3.24191528 1.16823673 0.25226665
C 1.85008117 1.20327251 0.26824463
H 1.20007302 -2.03948042 -0.45885381
H 3.66668392 -2.13148901 -0.49411958
N 5.34209574 -0.09123964 -0.04388117
H 3.82834603 2.05902391 0.44964416
H 1.37794309 2.15628011 0.48572511
O 5.97781774 0.95050355 0.18774214
O 5.89683995 -1.17452585 -0.29181053
Fe -1.01193477 0.04404089 0.02372656
C -2.79101345 -0.10666531 0.00007673
C -0.82523946 -1.11702839 1.36632788
C -0.84317588 -0.42769451 -1.68933823
C -1.079101 1.78465123 0.41714845
O -3.94853625 -0.21728941 -0.01821916
O -0.68143498 -1.86425745 2.24949713
O -0.71118454 -0.72321643 -2.80927795
O -1.13869957 2.92082581 0.67396883

-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


