%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
P 1.24923706 -0.0077597 -0.00730233
F 2.04030885 1.37261748 -0.01590248
F 2.01785476 -0.71180584 -1.20934511
F 2.02941501 -0.70275882 1.19253448
Fe -0.90855094 0.00990047 0.00376037
C -2.71881436 0.02551975 0.01449635
C -0.93422299 -1.29251157 1.26340423
C -0.9441525 -0.43086446 -1.75362874
C -0.91318722 1.75230923 0.50084904
O -3.86665986 0.03561721 0.02176822
O -0.98369796 -2.11850511 2.06467098
O -1.0003189 -0.71212756 -2.86917986
O -0.94938335 2.85972141 0.81561473

-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


