When I run the input file below, after some steps on the screen (I set -o as stdout), the program stopped, and the final information is
“Auxiliary bonds not added, as considered contrary to natural internals.
Forming natural internal coordinate combinations (Pulay 1992).
Starting with 133 simple coordinates.”
My input file:
set basis 6-31gmolecule nma2wat {
0 1
O 6.49793700 -0.08880400 -0.02485200
H 7.03312300 -0.12156100 0.75928100
H 7.01972100 -0.16218900 -0.81524600
C 2.69791700 -0.50335700 0.01749600
C 3.20240500 -1.91933600 0.05469700
N 3.61007100 0.47038000 -0.01652200
H 2.82629000 -2.40313500 0.94683000
H 2.80503900 -2.45649800 -0.79666300
H 4.28035600 -1.97838000 0.04366200
O 1.47824400 -0.26728900 0.01974700
C 3.23284900 1.87259400 -0.05277900
H 4.58275500 0.24254800 -0.01809600
H 2.65608000 2.09869100 -0.93965800
H 2.64058900 2.13849800 0.81225400
H 4.13393100 2.46721800 -0.05874000
N -1.28564400 0.55844000 -0.07058600
C -1.59670300 1.95338700 -0.34379100
C -2.22555800 -0.35938400 0.10690700
H -0.32344100 0.28760300 -0.02995200
H -2.22806800 2.37366300 0.42453500
H -2.11033900 2.06155200 -1.28982500
H -0.66756600 2.50153000 -0.38264000
C -1.78410100 -1.76679100 0.39016100
O -3.44763800 -0.08173900 0.05646600
H -2.03291000 -2.00920800 1.41661800
H -2.34116900 -2.44626300 -0.23929300
H -0.72372900 -1.89838400 0.24207700
H -4.44634100 1.50070900 0.11237800
O -4.95486900 2.29960400 0.26621000
H -5.63192400 2.15540000 0.91495400
H -4.64829100 -1.51227400 -0.13215200
O -5.13922900 -2.30578200 -0.35692600
H -5.73151900 -2.15185200 -1.08188300}
set{
G_CONVERGENCE GAU
OPT_COORDINATES NATURAL
GEOM_MAXITER 1000
ADD_AUXILIARY_BONDS TRUE
}
energy = optimize(‘hf’)
scf_e, scf_wfn = freq(‘hf’, return_wfn=True, dertype=1)
Is there anything wrong with my input?
Thank you.