%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
S 1.43074859 -0.96241303 -0.46852378
C 2.28352854 -0.80226379 1.06578339
C 3.21695749 0.18177573 0.99100034
C 3.22876405 0.87120772 -0.2814592
C 2.30390135 0.4044636 -1.16057964
H 2.06231252 -1.48226054 1.87795021
H 3.89593987 0.41653317 1.80402663
H 3.918578 1.67431386 -0.51919403
H 2.10840582 0.70575729 -2.18150692
Ir -0.94882295 -0.2947867 -0.10109167
C -2.73478143 0.14347145 0.16182083
P -0.30746943 1.80456127 0.72659621
P -1.58411296 -2.40100803 -0.9297681
O -3.84396501 0.40878708 0.32860543
H -1.0683094 2.33849286 1.78354125
H 0.99656169 1.91026794 1.2451769
H -0.3277845 2.88616859 -0.17654446
H -2.95026501 -2.73377798 -0.90170753
H -1.27172039 -2.67681443 -2.27693616
H -1.02275335 -3.53359636 -0.30467734

-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


