1echo 2title "h2o_opt modified to use Simint Integrals" 3start h2o_opt_dat 4 5geometry h2o_c1 units angstroms 6 symmetry c1 7 zmatrix 8 O 9 H 1 OH1 10 H 1 OH2 2 HOH 11 variables 12 HOH 108.0 13 OH1 1.2 14 constants 15 OH2 1.2 16 end 17end 18 19geometry h2o_c2v units angstroms 20 zmatrix 21 O 22 H 1 OH1 23 H 1 OH2 2 HOH 24 variables 25 HOH 108.0 26 OH1 1.2 27 constants 28 OH2 1.2 29 end 30end 31 32geometry h2o_cs units angstroms 33 zmatrix 34 O 35 H 1 OH1 36 H1 1 OH2 2 HOH 37 variables 38 HOH 108.0 39 OH1 1.2 40 constants 41 OH2 1.2 42 end 43end 44 45geometry h2o_cart units angstrom 46 O 0.00000000 0.00000000 -0.14106846 47 H -0.97082039 0.00000000 0.56427384 48 H 0.97082039 0.00000000 0.56427384 49end 50 51geometry h2o_cart adjust 52 zcoord 53 bond 1 3 1.2 r constant 54 end 55end 56 57 58basis 59 * library 6-31G* 60end 61set int:cando_txs f 62set int:cando_nw f 63 64driver 65 clear 66end 67 68set geometry h2o_c1 69task scf optimize 70 71driver 72 clear 73end 74 75set geometry h2o_c2v 76task scf optimize 77 78driver 79 clear 80end 81 82set geometry h2o_cs 83task scf optimize 84 85driver 86 clear 87end 88 89set geometry h2o_cart 90task scf optimize 91