echo
start et
title "tio2-et"
memory 1000 mb
geometry hole1
symmetry c1
O 6.123783356 6.122936372 9.22745665
O 7.993755956 7.993770073 12.34706155
Ti 6.980861190 6.980197718 10.73192463
Ti 4.709954313 9.412483394 15.436910853
H 6.693703587 11.315591558 14.790501774
H 2.928241627 10.733757204 10.819216323
end
geometry hole2
symmetry c1
O 10.849886842 10.849308070 12.349413846
O 6.129514619 10.820482360 15.419879874
Ti 7.173493720 6.943170375 13.89290767
Ti 4.626992171 9.489276665 15.50870212
H 8.387955576 8.441095629 16.146310733
H 3.845074308 10.212188107 9.821939021
end
basis
O library 6-31G
H library 6-31G
Ti library cc-pvdz
end
set geometry hole1
scf
uhf; vectors atomic output hole1.mo
end
task scf
set geometry hole2
scf;uhf;vectors atomic output hole2.mo;end
task scf
unset scf:*
scf;uhf; end
et
vectors reactants hole1.mo
vectors products hole2.mo
end
task scf et
|