%mem=3200mb
%nproc=4
%chk=tiofenoincl2.chk
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
 S                  1.53169457    0.28980894   -0.99685479
 C                  2.20789532   -1.31915635   -0.86421817
 C                  3.17842366   -1.30105704    0.16880377
 C                  3.49627562    0.02477942    0.63762121
 C                  2.77553782    1.04861612   -0.02697085
 H                  1.94174112   -2.16526529   -1.46268422
 H                  3.64258569   -2.18536241    0.55280589
 H                  4.21882270    0.21825982    1.40272974
 H                  2.96413447    2.09938165    0.04530030
 In                -0.75844062    0.48199116    0.01232646
 Cl                -1.41898006    2.56034074    1.21409627
 Cl                -2.36978829   -1.40570753   -0.18830339

1 10 F

-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

--link1--
%mem=3200mb
%nproc=4
%chk=tiofenoincl2.chk
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
geom=checkpoint guess=read opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1

1 10 A

-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


