%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
S 1.38271454 0.35247709 -0.91594415
C 2.20527389 -1.19230188 -0.7814029
C 3.20041483 -1.13616783 0.14182496
C 3.29679376 0.1491172 0.79690485
C 2.37286911 1.0433412 0.35811918
H 1.89524963 -2.01803405 -1.40814096
H 3.85078842 -1.97409002 0.36900944
H 4.02695149 0.37545957 1.56654644
H 2.20144092 2.06434047 0.67263706
Fe -0.91240682 0.14902194 -0.18072248
C -2.60234056 0.00174729 0.35535548
C -0.33920118 -0.667629 1.33797494
C -1.26795792 -0.82679171 -1.66694397
C -1.06030371 1.95487025 -0.24817625
O -3.69681031 -0.09487283 0.70476041
O 0.03500774 -1.18576785 2.30044206
O -1.50488766 -1.45805074 -2.60697113
O -1.16434759 3.10659869 -0.2788808

-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


