%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 3
S -1.4514167 -1.54133294 0.88675052
C -1.74067648 -1.70578383 -0.75562057
N -1.79298576 -1.69069157 -1.9327914
Cr 0.37826435 -0.00724262 0.27724753
O 2.04909458 1.20973578 -0.22976986
O 1.63457295 -0.94537608 1.75806685
O -0.23207899 1.37952544 1.75252676
O 1.04460025 -1.16787808 -1.37453125
O -0.75871526 1.00331088 -1.24158165
H 2.22377024 1.19850033 -1.18867575
H 2.12814939 2.13598081 0.05607465
H 2.60152444 -0.84718487 1.79481258
H 1.41631473 -1.84924436 2.0483809
H 0.2479719 1.3483563 2.5989705
H -1.17663755 1.28609065 1.97702291
H 1.69418225 -1.88570823 -1.29501533
H 0.27794416 -1.53839712 -1.874222
H -1.35426142 0.39314222 -1.73279838
H -1.22290953 1.85172052 -1.15305699

-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


