%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:

2 1
N 3.11842306 -0.04130489 -0.02383829
C 1.95810308 -0.66146772 -0.02056
N 0.97614209 0.3154198 -0.0279275
C 1.60313749 1.57881726 -0.03602187
C 2.94178577 1.34560139 -0.03336724
H 1.79167024 -1.73287347 -0.01325744
H 4.02529604 -0.51671813 -0.01982486
H 1.04856132 2.50838849 -0.04265889
H 3.77759841 2.0354098 -0.03740786
Os -0.97295869 -0.03000364 -0.02794198
O -1.17273208 -1.71143953 -0.01783827
O -1.62862578 0.70073027 1.35195165
O -1.62518514 0.68387469 -1.41824892

-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


