%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 0.0959893 -0.05397554 -2.36770542
H -0.83231768 -0.24957798 -2.75145614
H 0.32828116 0.87043353 -2.74022706
W 0.04128192 -0.02109737 -0.08367325
C -1.38592214 1.45934036 -0.21870654
C 1.53655962 1.39790548 -0.10817153
C -0.00844676 0.00973713 1.92933877
C -1.42931179 -1.46480393 -0.13755599
C 1.48215305 -1.51289707 -0.09893697
O -2.19111356 2.29504093 -0.31140171
O 2.38424298 2.19695292 -0.10977136
O -0.05785512 0.049037 3.10536107
O -2.25771168 -2.28367172 -0.15570918
O 2.28961071 -2.34852275 -0.0812587

-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


