%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
S 1.24173649 0.16770954 0.49350436
C 1.7268881 1.67306065 -0.44450958
H 1.45178641 1.59342622 -1.50296592
H 1.25922494 2.57377837 -0.02935083
H 2.81694988 1.78183551 -0.3744358
Fe -1.17054852 0.06394998 0.24667323
C -2.91814094 0.06654414 0.01589095
C -1.13914277 -1.42562625 1.2427572
C -0.80258825 -0.09641577 -1.499968
C -1.14367515 1.63757055 1.1038923
O -4.07364068 0.07625089 -0.14207404
O -1.12619115 -2.3949103 1.88986244
O -0.52746841 -0.1863938 -2.63007359
O -1.08839234 2.66560875 1.65253717

-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


