%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
P 1.12888589 0.00336757 0.02771505
C 1.61393924 0.11086019 1.77449334
C 1.68089163 -1.55452175 -0.72470188
C 1.71129261 1.44226769 -0.91504606
H 1.20831381 -0.74469892 2.3224796
H 1.22394465 1.03671337 2.20790273
H 2.70902767 0.10554887 1.84060715
H 2.77710615 -1.59181719 -0.70305802
H 1.33134809 -1.60603924 -1.76017185
H 1.27287317 -2.39953201 -0.16214806
H 2.80813048 1.46001319 -0.89609146
H 1.32106909 2.35967784 -0.46452099
H 1.36240428 1.3701411 -1.94948381
Mn -1.18339076 0.02228745 -0.04831996
O -1.42647942 1.4023543 0.6260428
O -1.45419887 -1.25585548 0.79538163
O -1.36114652 -0.07407376 -1.59043721

-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


