%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
C 0.224128 -0.099779 -0.028261
C 0.890455 -1.345716 -0.014616
C 2.281417 -1.454432 0.002041
C 3.069929 -0.296752 0.003611
C 2.454632 0.959006 -0.01604
C 1.052112 1.035287 -0.032386
H 0.305253 -2.264173 -0.026207
H 2.776725 -2.422777 0.011026
O 4.438278 -0.498674 0.021145
H 3.038864 1.87433 -0.022132
H 0.599408 2.025482 -0.058069
C 5.275525 0.640765 0.028729
H 5.10234 1.266444 0.917108
H 6.301344 0.262502 0.048383
H 5.13306 1.256027 -0.872327
Al -1.752325 0.040604 -0.0066
Cl -2.53142929 -0.03592086 2.04410168
Cl -2.34794613 1.95395278 -0.90115798
Cl -2.61897427 -1.63351472 -1.12768955

-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


