%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C -0.701715 -0.015312 0.00382
N -1.512861 -1.084457 0.06739
C -2.836173 -0.688364 0.040492
C -2.830328 0.677348 -0.043297
N -1.504822 1.060792 -0.063337
H -3.652393 -1.394189 0.083374
H -3.640804 1.389633 -0.087238
H -1.187052 -2.044063 0.12843
H -1.162982 2.015375 -0.119717
Mn 1.244386 0.003189 -0.000437
O 1.510148 1.532244 -0.003062
O 1.613187 -0.748775 -1.304996
O 1.609839 -0.749076 1.305048

-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


