%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 6
C -0.31326283 0.12142957 -0.0452976
C -0.93959426 1.31981784 -0.4389829
C -2.32978698 1.4414766 -0.47731115
C -3.13576068 0.35257887 -0.11926248
C -2.54393687 -0.8533958 0.27601361
C -1.14407507 -0.95061869 0.30707444
H -0.32626136 2.17240881 -0.7214496
H -2.81117575 2.36811179 -0.78189374
O -4.49952089 0.5659058 -0.1888728
H -3.14553047 -1.71237661 0.55735687
H -0.69911787 -1.89533523 0.61396089
C -5.35784339 -0.50255785 0.16129273
H -5.21108433 -0.81586216 1.2056282
H -6.37637712 -0.12458865 0.03783059
H -5.21159506 -1.37288935 -0.4955822
Fe 1.71808029 -0.09487312 0.03041854
Cl 2.27671996 -0.49158872 2.18144658
Cl 2.2454629 -1.87748268 -1.25130527
Cl 2.62391175 1.82412557 -0.74292371

-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


