%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
N 0.98125393 0.00243053 0.00024564
C 1.44508027 0.11217603 -1.42886448
C 1.44682002 1.18381616 0.81075622
C 1.44197057 -1.29151159 0.61919202
H 2.53999546 0.11014332 -1.42488708
H 1.07370707 1.04306374 -1.85906677
H 1.07087437 -0.74026622 -1.99702345
H 2.54169973 1.17807852 0.80927578
H 1.07273329 1.09157297 1.83107235
H 1.07583092 2.1029014 0.3556562
H 2.53686424 -1.29104295 0.61578702
H 1.06548425 -2.12831713 0.02970919
H 1.07034182 -1.35499077 1.64260863
Mn -0.97943681 0.00634963 -0.0000563
O -1.32520227 1.37003231 -0.64979284
O -1.328478 -0.1118133 1.50505905
O -1.33043665 -1.23713602 -0.85559528

-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


