%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
H 0.43726781 0.55772695 -0.00000004
Pd -0.94358254 -0.36026203 -0.00000005
P -0.87557064 -0.31508597 2.27624859
P -0.87557062 -0.31508596 -2.27624869
H -2.30867057 -1.26770545 -0.00000006
H -0.89669913 0.95220836 2.90032791
H -1.83806342 -0.95439853 3.08951595
H 0.28438768 -0.82597648 2.900316
H -0.8966991 0.95220836 -2.900328
H 0.28438771 -0.82597647 -2.90031609
H -1.83806339 -0.95439852 -3.08951606

-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


