%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
O -1.61241989 -0.5646322 -0.01452051
C -2.42470012 -0.36384378 -1.13448442
C -3.68425793 -0.09060265 -0.72332555
C -3.67924969 -0.10751561 0.71959741
C -2.41698365 -0.39046193 1.11558295
H -1.93524055 -0.47882232 -2.08913299
H -4.53633189 0.08521854 -1.36573235
H -4.52673176 0.05359861 1.37185737
H -1.92077644 -0.52604576 2.06394671
Ir 0.53890568 0.02103013 -0.00869445
C 2.30836994 0.49769192 0.00800928
P 1.07214084 -2.26622694 0.00170267
P -0.15172347 2.2671435 -0.00357441
O 3.42339537 0.79510273 0.02251429
H 0.23110276 -3.08522103 0.78172572
H 1.02428238 -2.94568442 -1.2327835
H 2.34118389 -2.654183 0.46814069
H 0.19937891 3.07303722 -1.1039494
H -1.54857347 2.44737566 0.0331112
H 0.25924233 3.08625356 1.06545129

-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


