%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
N 1.19682758 0.00033244 -0.00000016
H 1.56543572 0.95075455 -0.00000618
H 1.56446657 -0.47523689 -0.82327917
H 1.56447641 -0.47522916 0.82327901
Pd -0.98917764 -0.00096015 0.00001163
P -3.18898316 -0.00703271 0.00000049
H -3.91920746 -1.22641571 -0.00000529
H -3.92589111 0.59873611 1.0536875
H -3.92588291 0.59874244 -1.05368854

-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


