1$coord 2 -2.69166856954731 0.44721618030567 0.00000000000000 c 3 -1.69859403058247 -2.06484513617723 0.00000000000000 c 4 0.92671780603078 -2.49597740367275 0.00000000000000 c 5 2.69166856954731 -0.44721618030567 0.00000000000000 c 6 1.69859403058247 2.06484513617723 0.00000000000000 c 7 -3.00429792358326 -3.69221582189162 0.00000000000000 h 8 1.65169020297307 -4.45453435290099 0.00000000000000 h 9 3.00429792358326 3.69221582189162 0.00000000000000 h 10 5.46169359502745 -1.01488491021884 0.00000000000000 c 11 7.37269762682141 0.68863799894882 0.00000000000000 c 12 7.04322031610643 2.74540451359569 0.00000000000000 h 13 5.92884848591577 -3.05389750224182 0.00000000000000 h 14 9.36332678981473 0.07466292052741 0.00000000000000 h 15 -5.46169359502745 1.01488491021884 0.00000000000000 c 16 -5.92884848591577 3.05389750224182 0.00000000000000 h 17 -7.37269762682141 -0.68863799894882 0.00000000000000 c 18 -7.04322031610643 -2.74540451359569 0.00000000000000 h 19 -9.36332678981473 -0.07466292052741 0.00000000000000 h 20 -0.92671780603078 2.49597740367275 0.00000000000000 c 21 -1.65169020297307 4.45453435290099 0.00000000000000 h 22$redundant 23 number_of_atoms 20 24 degrees_of_freedom 19 25 internal_coordinates 19 26 frozen_coordinates 0 27# definitions of redundant internals 28 1 k 1.0000000000000 stre 2 6 val= 2.08651 29 2 k 1.0000000000000 stre 10 11 val= 2.08305 30 3 k 1.0000000000000 stre 1 14 val= 2.82751 31 4 k 1.0000000000000 stre 2 3 val= 2.66050 32 5 k 1.0000000000000 stre 9 10 val= 2.56008 33 6 k 1.0000000000000 stre 3 7 val= 2.08846 34 7 k 1.0000000000000 stre 1 2 val= 2.70125 35 8 k 1.0000000000000 stre 10 13 val= 2.08320 36 9 k 1.0000000000000 stre 3 4 val= 2.70417 37 10 k 1.0000000000000 stre 9 12 val= 2.09186 38 11 k 0.8162968728112 bend 13 11 10 val= -2.83645 39 -0.4237869011321 bend 9 11 10 40 -0.3925099716790 bend 9 13 10 41 12 k -0.7071067811865 bend 3 6 2 val= 0.13504 42 0.7071067811865 bend 1 6 2 43 13 k -0.7071067811865 bend 2 7 3 val= -0.34071 44 0.7071067811865 bend 4 7 3 45 14 k 0.7071067811865 bend 10 12 9 val= 2.16021 46 -0.7071067811865 bend 4 12 9 47 15 k 0.0180577436392 bend 13 11 10 val= 0.65476 48 0.6979049570647 bend 9 11 10 49 -0.7159627007039 bend 9 13 10 50 16 k 0.8660254037844 bend 1 3 2 val= -0.26099 51 -0.8660254037844 bend 2 4 3 52 0.8660254037844 bend 4 19 5 53 -0.8660254037844 bend 5 1 19 54 17 k -0.5000000000000 bend 1 3 2 val= -1.73764 55 -0.5000000000000 bend 2 4 3 56 1.0000000000000 bend 3 5 4 57 -0.5000000000000 bend 4 19 5 58 -0.5000000000000 bend 5 1 19 59 1.0000000000000 bend 19 2 1 60 18 k 0.7071067811865 bend 2 14 1 val= 1.99685 61 -0.7071067811865 bend 19 14 1 62 19 k 1.0000000000000 bend 4 10 9 val= 126.70970 63 19 non zero eigenvalues of BmBt 64 1 4.498606864 1 0 65 1 66 2 4.375869797 2 0 67 2 68 3 3.819669511 3 0 69 3 70 4 3.668624230 4 0 71 4 72 5 2.671222632 5 0 73 5 74 6 2.412011250 6 0 75 6 76 7 2.186231473 7 0 77 7 78 8 1.896118750 8 0 79 8 80 9 1.543712390 9 0 81 9 82 10 1.078437437 10 0 83 10 84 11 0.881580730 11 0 85 11 86 12 0.584298215 12 0 87 12 88 13 0.353562068 13 0 89 13 90 14 0.348830381 14 0 91 14 92 15 0.333717674 15 0 93 15 94 16 0.278757588 16 0 95 16 96 17 0.174777836 17 0 97 17 98 18 0.078945206 18 0 99 18 100 19 0.025436866 19 0 101 19 102$user-defined bonds 103$end 104