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