sucrose.nw

echo

start sucrose

permanent_dir /dtemp/nwchem_user

memory stack 1300 mb heap 100 mb global 2000 mb noverify

geometry units angstrom noautosym
C       0.000   0.000   0.000
C       1.542   0.000   0.000
C       2.041   1.457   0.000
C       1.414   2.181   1.207
C      -0.117   2.034   1.128
O      -0.472   0.668   1.149
H      -0.566   2.548   1.978
O      -0.572   2.607  -0.076
C      -1.867   3.149  -0.193
C      -1.993   3.815  -1.579
C      -2.960   2.084  -0.002
O      -2.117   4.104   0.816
C      -3.516   4.220   0.978
C      -4.167   2.959   0.369
H      -0.368   0.500  -0.896
H       1.901  -0.501   0.899
H       1.728   1.949  -0.923
H       1.774   1.726   2.130
H      -1.836   3.065  -2.355
H      -2.981   4.259  -1.698
H      -3.133   1.511  -0.914
H      -3.871   5.100   0.441
H      -4.821   2.452   1.081
C      -3.859   4.364   2.474
O      -5.279   4.442   2.639
O      -4.897   3.325  -0.807
O      -2.638   1.202   1.079
O      -0.995   4.834  -1.694
C      -0.513  -1.453   0.003
O      -1.944  -1.459  -0.055
O       2.039  -0.690  -1.152
O       3.468   1.480   0.101
O       1.772   3.567   1.189
H      -3.396   5.270   2.866
H      -3.480   3.504   3.024
H      -5.622   5.216   2.180
H      -5.302   2.544  -1.199
H      -2.661   1.671   1.919
H      -1.056   5.255  -2.558
H      -0.180  -1.958   0.910
H      -0.118  -1.977  -0.868
H      -2.305  -1.058   0.741
H       1.728  -0.261  -1.956
H       3.781   2.391   0.099
H       1.428   3.987   0.394
end

basis spherical
 * library 6-311G**
end

set lindep:n_dep 0

scf
   singlet
   thresh 1.e-8
   maxiter 200
end

tce
   ccsd
   freeze atomic
   2eorb
   2emet 3
   maxiter 100
   tilesize 40
   attilesize 45
   thresh 1.0d-5
end

task tce energy