%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
N 0.21885832 1.94857258 -0.22545892
H 0.64985681 2.53538979 0.48971659
H -0.44657468 2.54094233 -0.72171325
Cr -0.02749313 -0.0036163 0.00675051
O -0.20281136 -2.13431921 0.25002528
O -1.77926062 0.16910198 1.26730724
O 1.59528091 -0.24032982 1.38491581
O -1.54627654 -0.23252482 -1.45476763
O 1.76400403 0.15765009 -1.22084382
H -0.54152696 -2.67359738 -0.48503704
H 0.57584155 -2.59209713 0.61131298
H -1.93671608 -0.44566585 2.00387804
H -1.81667172 1.07161411 1.62994983
H 1.67360423 0.15866886 2.26618176
H 2.41437965 -0.03207892 0.89386936
H -2.43728461 -0.07970794 -1.09061355
H -1.5091171 0.22609299 -2.31028468
H 1.44835818 1.13552081 -1.15386009
H 1.90283511 -0.07172117 -2.15366641

-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


