%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
B 0.97033875 0.11505578 -0.16259029
O 1.8622 -0.11099518 0.89499109
C 3.17910571 0.2706078 0.49298994
C 3.09049206 0.3692598 -1.04228111
O 1.69147449 0.49402822 -1.30349629
H 3.90160573 -0.4789564 0.83836821
H 3.42852074 1.23808355 0.95340028
H 3.61949395 1.23860055 -1.451353
H 3.47062594 -0.53737941 -1.53660404
Fe -1.05725402 -0.0064146 -0.03951919
C -2.83524382 0.02010636 0.0976509
C -0.77757757 -1.26332312 1.17646675
C -0.99464815 -0.48149584 -1.74546071
C -0.75425171 1.66709843 0.39757468
O -3.99860925 0.0491732 0.19066099
O -0.60000478 -2.0987637 1.97552399
O -0.95659757 -0.8040979 -2.86907493
O -0.52472092 2.78137847 0.6893917

-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


