%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:

2 3
C -3.05131569 -0.0013812 -0.00089178
N -1.89452201 -0.00069998 -0.00057425
H -4.1304428 -0.00206527 -0.00118246
Cr 0.11213421 -0.00006883 -0.00004766
O 2.26159444 -0.00205865 0.00030336
O 0.19114925 2.07809271 0.02232988
O 0.27901564 0.03404562 -2.07128072
O 0.27785568 -0.03375152 2.07127703
O 0.19380813 -2.07784287 -0.02270998
H 2.83516556 0.025356 -0.78575189
H 2.83509006 -0.02254907 0.78662293
H 1.01766983 2.59385219 0.04326997
H -0.55180285 2.70754671 0.04046469
H 0.07777259 0.83133666 -2.59478216
H 0.07182928 -0.73747777 -2.62977568
H 0.06826922 0.73702522 2.62989867
H 0.07880581 -0.8317504 2.59454388
H -0.54750094 -2.70921774 -0.041048
H 1.02181959 -2.59127383 -0.04275881

-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


