%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 1.48313965 0.19017182 0.007583
H 1.83294862 -0.65978176 1.00019891
H 1.82780855 -0.6600351 -0.98661139
Ir -1.01147974 0.12318599 0.01394247
C -2.8718118 0.14948818 0.01839897
P -0.99847987 2.47720644 0.01388018
P -1.05027893 -2.22430049 0.01414178
O -4.02316565 0.16398779 0.02115234
H -2.24167513 3.1340314 0.01336059
H -0.35921705 3.11145332 1.09854846
H -0.35827571 3.11145474 -1.07022124
H -2.30433561 -2.86103887 0.01493874
H -0.42781216 -2.88055258 -1.06856748
H -0.42654208 -2.88030646 1.09626892

-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


