%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 0.95996085 -0.00000529 -0.00009365
C 1.44701611 0.18213636 -1.41198038
C 1.44659953 1.13175633 0.86388279
C 1.44638252 -1.31396489 0.54829223
H 2.54262403 0.17965985 -1.41126456
H 1.08734639 1.13536608 -1.80410942
H 1.08382972 -0.63810167 -2.03412503
H 2.54226476 1.13276894 0.86230672
H 1.08648139 0.99479939 1.88527124
H 1.08371672 2.0807282 0.4644137
H 2.5420224 -1.3123014 0.55141157
H 1.08744085 -2.12965548 -0.08210845
H 1.08189739 -1.44302894 1.56926493
Ti -1.11064055 0.00011585 0.00075201
Cl -1.68582964 1.90340104 -0.80280287
Cl -1.68514855 -0.25636431 2.05106816
Cl -1.68581293 -1.64730845 -1.24610312

-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


