%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
S 1.15154405 -0.04170054 -0.21886453
C 1.98130199 1.59916009 -0.25324513
H 1.63240344 2.21962699 -1.08646782
H 1.85433973 2.144598 0.68874313
H 3.05066655 1.41520772 -0.39469969
Ir -1.21890892 0.1082894 0.08394716
C -3.07145136 0.07799282 0.31461168
P -1.20840832 2.40779952 0.17980924
P -1.11870346 -2.21358061 -0.02729189
O -4.22811543 0.07376313 0.45932516
H -2.43168058 3.08715487 0.36132962
H -0.45021949 3.03933029 1.19166861
H -0.71548916 3.12887119 -0.93132233
H -1.83762503 -2.87759642 -1.04618629
H 0.15681915 -2.78871049 -0.21068114
H -1.57321066 -2.96820556 1.07718425

-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


