grad molecule conp prop phon noden nosym cell 5.565000 5.565000 4.684000 90.000000 90.000000 90.000000 fractional C core 0.0000000 0.5000000 0.3260000 O core 0.0000000 0.5000000 0.5953000 N core 0.1459000 0.6459000 0.1766000 H core 0.2575000 0.7575000 0.2827000 H core 0.1441000 0.6441000 0.9620000 space 113 # # Build a 2 x 2 x 2 supercell # super 2 2 2 species C 1.20353713 O -0.9093977 N -0.4609589 H 0.15694512 # # Use a further supercell to compute the force constant matrix # fc_super 1 1 1 # shrink 4 4 4 temperature 300.0 morse intra C core O core 6.288000 2.060000 1.23000 0.0000 1.600 morse intra C core N core 4.206000 2.000000 1.32000 0.0000 1.600 morse intra H core N core 3.816000 2.280000 1.02600 0.0000 1.600 lennard 12 6 inter C core O core 39031.570000 35.266000 0.000 40.000 lennard 12 6 inter C core N core 112494.667000 55.387000 0.000 40.000 lennard 12 6 inter O core O core 11833.864000 21.633000 0.000 40.000 lennard 12 6 inter N core O core 34106.919000 33.977000 0.000 40.000 lennard 12 6 inter N core N core 98301.108000 53.362000 0.000 40.000 lennard 12 6 inter C core C core 128737.614000 57.488000 0.000 40.000 three C core N core O core 5.897000 121.000000 1.600 1.600 3.000 three N core H core C core 3.252000 120.000000 1.400 1.600 2.600 three N core H core H core 2.862000 120.000000 1.400 1.400 2.300 three C core N core N core 8.846000 118.000000 1.600 1.600 2.800 torsion O cor C cor N cor H cor 0.260200 -2 1.40 1.40 1.30 0.00 torsion N cor C cor N cor H cor 0.002170 -2 1.60 1.60 1.30 0.00 torsion O cor C cor N cor N cor 0.434000 -2 1.60 1.60 3.00 0.00 outofplane C core O core N core N core 5.0 1.4 1.6 1.6 torsion improper intra O cor C cor N cor N cor 1.23850E-01 2 180.00