%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 1
N 3.44567649 0.44461176 -0.02269597
C 2.38574083 -0.39898899 -0.02111785
N 1.25349038 0.29440065 -0.02031368
C 1.60608823 1.63359165 -0.02146062
C 2.9722729 1.74016892 -0.02292939
H 2.47106039 -1.47572961 -0.02051796
H 4.41948159 0.16741438 -0.02354409
H 0.86226145 2.41627802 -0.02112048
H 3.62921195 2.59656555 -0.02419895
Pd -0.78429412 -0.4890833 -0.0175633
P -1.04895261 -0.57654783 2.29088099
P -1.05491783 -0.5798222 -2.32514663
H -2.23951415 -1.03585294 -0.01518384
H 0.03216861 -0.18185033 3.10559002
H -2.08155041 0.20300598 2.84595364
H -1.35171959 -1.82795421 2.86039241
H 0.02112403 -0.17833044 -3.14325849
H -1.35020118 -1.83405557 -2.89243625
H -2.09460262 0.19160624 -2.87827101

-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


