%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 5
P 1.44632918 -0.01703708 -0.02315582
F 2.23231773 1.38337094 -0.00513844
F 2.27412323 -0.69675018 -1.22403403
F 2.24144909 -0.71500378 1.18577695
Fe -1.16380827 -0.02055301 -0.02257233
Cl -1.37221655 1.11766731 1.97716716
Cl -1.27998066 1.24256926 -1.92078726
Cl -1.27793444 -2.29372846 0.03324868

-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


