/usr/share/gdis/models/methane.gin is in gdis-data 0.90-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 | opti conp molmec
maxcyc 50
name methane
cartesian
C core -1.95042 -0.03671 0.64453
H core -2.67173 -0.52377 -0.01166
H core -1.69758 -0.70435 1.46820
H core -2.38523 0.88039 1.04197
H core -1.01679 0.25640 0.16440
harm bond kcal
C C 310.0 1.526 0 0
harm bond kcal
C H 340.0 1.090 0 0
harm bond kcal
C O 320.0 1.410 0 0
harm bond kcal
O H 553.0 0.960 0 0
three bond kcal
C C C 40.0 109.50 0 0
three bond kcal
C C H 50.0 109.50 0 0
three bond kcal
H C H 35.0 109.50 0 0
three bond kcal
C C O 50.0 109.50 0 0
three bond kcal
C O H 55.0 108.50 0 0
torsion bond kcal
H C C H 0.15 +3 0.0 0 0
torsion bond kcal
H C C C 0.16 +3 0.0 0 0
torsion bond kcal
H O C C 0.16 +3 0.0 0 0
torsion bond kcal
H O C C 0.25 +1 0.0 0 0
torsion bond kcal
C C C C 0.18 +3 0.0 0 0
torsion bond kcal
C C C C 0.25 +2 180.0 0 0
torsion bond kcal
C C C C 0.20 +1 180.0 0 0
torsion bond kcal
H C C O 0.25 +1 0.0 0 0
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