%mem=3200MB
%nprocshared=12
#p opt=(z-matrix,maxcycles=500) freq=noraman b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(xqc,maxcyc=1000,conver=8,nosym)

Optimization of CrO3-H2eta1                                  

0 1
 Cr    0               -0.96954407    0.02229147    0.00001005
 O     0            -1.26838083   -1.53209485    0.00000385
 O     0            -1.34427221    0.78139554    1.33167519
 O     0            -1.34413997    0.78151677   -1.33163769
 H                  1            B4    3            A3    4            D2    0
 H                  5            B5    1            A4    4            D3    0
 
B4     2.00000
A3     103.79309
D2     112.70554 
B5     0.75000
A4     179.000 -1 
D3     60.29734

-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




