%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:

0 1
N 1.1027206 -0.00000003 -0.00000009
C 1.78257779 -1.15712369 -0.00000009
C 3.17687613 -1.20311355 -0.00000009
C 3.88669559 -0.00000003 -0.00000009
C 3.17687613 1.20311348 -0.00000009
C 1.78257779 1.15712363 -0.00000009
H 1.18123718 -2.06266358 -0.00000009
H 3.68719025 -2.16138667 -0.00000009
H 4.97337166 -0.00000003 -0.00000009
H 3.68719025 2.16138661 -0.00000009
H 1.18123718 2.06266352 -0.00000009
Hg -1.43336254 -0.00000003 -0.00000009
I -1.90644194 2.65914749 -0.00000009
I -1.90644194 -2.65914755 -0.00000009

-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


