%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 1.0200313 0.00193854 0.00082278
F 1.78314554 1.39770331 -0.01190798
F 1.7827664 -0.70500908 -1.20303496
F 1.78648988 -0.68474318 1.21387308
Cu -1.1836567 -0.0014655 0.00264788
C -3.10750033 -0.00767086 0.00098464
H -3.49782048 -0.99709674 -0.27774537
H -3.50284619 0.24438185 0.99554828
H -3.50292042 0.72607565 -0.71618835

-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


