%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:

0 1
B 1.07911508 0.10865416 -0.14747744
O 1.88303687 0.05619168 0.93607731
C 3.23170807 0.31039575 0.44992415
C 3.10178162 0.30754167 -1.09776928
O 1.6679539 0.28263289 -1.34983537
H 3.88585735 -0.47778894 0.82968667
H 3.5549371 1.27641473 0.8483142
H 3.51599753 1.20298474 -1.56674361
H 3.53830667 -0.58209808 -1.5607628
Mn -0.9819767 -0.01170303 0.03406315
O -1.19312223 1.53323554 0.14937637
O -1.07277878 -0.87141411 1.33161879
O -1.3140413 -0.70694859 -1.32157324

-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


