%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 -0.15727478 -1.64289409 -0.02055032
C -1.30830688 -2.43999621 -0.16060717
C -1.2327188 -3.83371479 -0.1492207
C 0.0202817 -4.43501572 0.00549507
C 1.18624854 -3.6750525 0.14745594
C 1.08536797 -2.28331312 0.1329588
H -2.2806026 -1.96948141 -0.2806178
H -2.11722994 -4.45135996 -0.25684929
N 0.11204437 -5.8972367 0.0189574
H 2.14254311 -4.17204061 0.26558877
H 1.98331044 -1.67928576 0.24226632
O 1.22700776 -6.41444461 0.15658735
O -0.93016564 -6.5524837 -0.10794222
Hg -0.23077868 0.524468 -0.03300185
I 2.49943901 1.55871791 0.30038274
I -2.06064557 2.62254729 -0.26090303

-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


