1$coord 2 -2.69176330280845 -0.00007129445712 -0.44712612093731 c 3 -1.69851644615005 -0.00007332282157 2.06488947265450 c 4 0.92683848474542 -0.00007460039817 2.49592179180606 c 5 2.69176330586455 -0.00007127328394 0.44712611937145 c 6 1.69851645303760 -0.00007330575699 -2.06488946767951 c 7 -3.00422546200293 -0.00010960047578 3.69235577791663 h 8 1.65164862133480 -0.00009936461865 4.45456854624516 h 9 3.00422542223643 -0.00010955589055 -3.69235581183381 h 10 5.46170420514944 -0.00013117060482 1.01478224693634 c 11 7.37290032004562 0.00033137062990 -0.68855681172600 c 12 7.04373607561485 0.00092236676713 -2.74543890899796 h 13 5.92883353138302 -0.00065937735385 3.05381617961876 h 14 9.36352818730791 0.00017228422885 -0.07445320145663 h 15 -5.46170421520602 -0.00013118335616 -1.01478225163911 c 16 -5.92883353255742 -0.00065944101276 -3.05381618858498 h 17 -7.37290032230228 0.00033139055928 0.68855681267024 c 18 -7.04373605585274 0.00092243787879 2.74543890990978 h 19 -9.36352819434217 0.00017228707094 0.07445321997922 h 20 -0.92683848797451 -0.00007460625018 -2.49592178685491 c 21 -1.65164852640697 -0.00009927259342 -4.45456857763148 h 22$redundant 23 number_of_atoms 20 24 degrees_of_freedom 54 25 internal_coordinates 54 26 frozen_coordinates 0 27# definitions of redundant internals 28 1 k 1.0000000000000 stre 2 6 val= 2.06909 29 2 k 0.7071067811865 bend 3 6 2 val= -0.02958 30 -0.7071067811865 bend 1 6 2 31 3 k 1.0000000000000 outp 6 1 3 2 val= 0.00000 32 4 k 1.0000000000000 stre 3 7 val= 2.07111 33 5 k -0.7071067811865 bend 4 7 3 val= -0.25420 34 0.7071067811865 bend 2 7 3 35 6 k 1.0000000000000 outp 7 2 4 3 val= 0.00000 36 7 k 1.0000000000000 stre 5 8 val= 2.06909 37 8 k -0.7071067811865 bend 19 8 5 val= 0.02959 38 0.7071067811865 bend 4 8 5 39 9 k 1.0000000000000 outp 8 4 19 5 val= 0.00000 40 10 k 1.0000000000000 tors 13 10 9 4 val= 90.00000 41 1.0000000000000 tors 11 10 9 4 42 11 k 1.0000000000000 stre 10 13 val= 2.02201 43 12 k 1.0000000000000 stre 10 11 val= 2.08540 44 13 k -0.8111048921448 bend 11 13 10 val= 1.57146 45 0.4866797562338 bend 9 13 10 46 0.3244251359110 bend 9 11 10 47 14 k -0.0936777487206 bend 11 13 10 val= -1.12065 48 -0.6555985673710 bend 9 13 10 49 0.7492763160916 bend 9 11 10 50 15 k 1.0000000000000 outp 13 9 11 10 val= 0.00000 51 16 k 1.0000000000000 stre 9 12 val= 2.07548 52 17 k -0.7071067811865 bend 10 12 9 val= -2.68620 53 0.7071067811865 bend 4 12 9 54 18 k 1.0000000000000 outp 12 4 10 9 val= 0.00000 55 19 k 1.0000000000000 stre 14 15 val= 2.07548 56 20 k 0.7071067811865 bend 16 15 14 val= 2.68615 57 -0.7071067811865 bend 1 15 14 58 21 k 1.0000000000000 outp 15 1 16 14 val= 0.00000 59 22 k 1.0000000000000 tors 18 16 14 1 val= 90.00000 60 1.0000000000000 tors 17 16 14 1 61 23 k 1.0000000000000 stre 16 18 val= 2.02201 62 24 k 1.0000000000000 stre 16 17 val= 2.08540 63 25 k 0.8111048921448 bend 17 18 16 val= -1.57146 64 -0.4866797562338 bend 14 18 16 65 -0.3244251359110 bend 14 17 16 66 26 k -0.0936777487206 bend 17 18 16 val= -1.12065 67 -0.6555985673710 bend 14 18 16 68 0.7492763160916 bend 14 17 16 69 27 k 1.0000000000000 outp 18 14 17 16 val= 0.00000 70 28 k 1.0000000000000 stre 19 20 val= 2.07111 71 29 k -0.7071067811865 bend 1 20 19 val= -0.25418 72 0.7071067811865 bend 5 20 19 73 30 k 1.0000000000000 outp 20 5 1 19 val= 0.00000 74 31 k 1.0000000000000 tors 10 9 4 3 val= 90.00000 75 1.0000000000000 tors 10 9 4 5 76 32 k 1.0000000000000 stre 9 10 val= 2.53776 77 33 k 1.0000000000000 bend 4 10 9 val= 123.60169 78 34 k 1.0000000000000 tors 16 14 1 2 val= 90.00000 79 1.0000000000000 tors 16 14 1 19 80 35 k 1.0000000000000 stre 14 16 val= 2.53776 81 36 k 1.0000000000000 bend 1 16 14 val= 123.60169 82 37 k 1.0000000000000 stre 4 9 val= 2.80786 83 38 k -0.7071067811865 bend 3 9 4 val= -0.04146 84 0.7071067811865 bend 5 9 4 85 39 k 1.0000000000000 outp 9 5 3 4 val= 0.00000 86 40 k 1.0000000000000 stre 1 14 val= 2.80786 87 41 k -0.7071067811865 bend 19 14 1 val= -0.04146 88 0.7071067811865 bend 2 14 1 89 42 k 1.0000000000000 outp 14 2 19 1 val= 0.00000 90 43 k 1.0000000000000 stre 1 19 val= 2.58170 91 44 k 1.0000000000000 stre 19 5 val= 2.62521 92 45 k 1.0000000000000 stre 5 4 val= 2.62966 93 46 k 1.0000000000000 stre 4 3 val= 2.58170 94 47 k 1.0000000000000 stre 3 2 val= 2.62521 95 48 k 1.0000000000000 stre 2 1 val= 2.62966 96 49 k -0.5000000000000 bend 1 5 19 val= 0.10223 97 -0.5000000000000 bend 19 4 5 98 1.0000000000000 bend 5 3 4 99 -0.5000000000000 bend 4 2 3 100 -0.5000000000000 bend 3 1 2 101 1.0000000000000 bend 2 19 1 102 50 k 0.8660254037844 bend 1 5 19 val= -0.32875 103 -0.8660254037844 bend 19 4 5 104 0.8660254037844 bend 4 2 3 105 -0.8660254037844 bend 3 1 2 106 51 k -1.0000000000000 bend 1 5 19 val= 0.00001 107 1.0000000000000 bend 19 4 5 108 -1.0000000000000 bend 5 3 4 109 1.0000000000000 bend 4 2 3 110 -1.0000000000000 bend 3 1 2 111 1.0000000000000 bend 2 19 1 112 52 k -0.5000000000000 tors 19 5 4 3 val= 0.00000 113 -0.5000000000000 tors 5 4 3 2 114 1.0000000000000 tors 4 3 2 1 115 -0.5000000000000 tors 3 2 1 19 116 -0.5000000000000 tors 2 1 19 5 117 1.0000000000000 tors 1 19 5 4 118 53 k 0.8660254037844 tors 19 5 4 3 val= 0.00000 119 -0.8660254037844 tors 5 4 3 2 120 0.8660254037844 tors 3 2 1 19 121 -0.8660254037844 tors 2 1 19 5 122 54 k -1.0000000000000 tors 19 5 4 3 val= 0.00000 123 1.0000000000000 tors 5 4 3 2 124 -1.0000000000000 tors 4 3 2 1 125 1.0000000000000 tors 3 2 1 19 126 -1.0000000000000 tors 2 1 19 5 127 1.0000000000000 tors 1 19 5 4 128 54 non zero eigenvalues of BmBt 129 1 11.454202309 1 0 130 1 131 2 7.198760306 2 0 132 2 133 3 5.805459421 3 0 134 3 135 4 5.234181203 4 0 136 4 137 5 4.554301415 5 0 138 5 139 6 4.448918250 6 0 140 6 141 7 4.216127401 7 0 142 7 143 8 4.035195578 8 0 144 8 145 9 3.961188004 9 0 146 9 147 10 3.856590628 10 0 148 10 149 11 3.713670798 11 0 150 11 151 12 3.543152771 12 0 152 12 153 13 3.387984780 13 0 154 13 155 14 3.228361306 14 0 156 14 157 15 3.099949539 15 0 158 15 159 16 2.684405302 16 0 160 16 161 17 2.427403641 17 0 162 17 163 18 2.308803057 18 0 164 18 165 19 2.207059278 19 0 166 19 167 20 2.053366556 20 0 168 20 169 21 1.914955017 21 0 170 21 171 22 1.666271490 22 0 172 22 173 23 1.564422369 23 0 174 23 175 24 1.437880820 24 0 176 24 177 25 1.383791140 25 0 178 25 179 26 1.104577826 26 0 180 26 181 27 1.101875137 27 0 182 27 183 28 1.013765331 28 0 184 28 185 29 0.898828565 29 0 186 29 187 30 0.898294751 30 0 188 30 189 31 0.581509575 31 0 190 31 191 32 0.580002138 32 0 192 32 193 33 0.535890106 33 0 194 33 195 34 0.391983040 34 0 196 34 197 35 0.372416258 35 0 198 35 199 36 0.362048266 36 0 200 36 201 37 0.355854650 37 0 202 37 203 38 0.353900110 38 0 204 38 205 39 0.342536681 39 0 206 39 207 40 0.333651441 40 0 208 40 209 41 0.286202112 41 0 210 41 211 42 0.272661712 42 0 212 42 213 43 0.254960180 43 0 214 43 215 44 0.189186661 44 0 216 44 217 45 0.170966250 45 0 218 45 219 46 0.116411596 46 0 220 46 221 47 0.103330448 47 0 222 47 223 48 0.099910965 48 0 224 48 225 49 0.084815561 49 0 226 49 227 50 0.069630278 50 0 228 50 229 51 0.063498573 51 0 230 51 231 52 0.024900042 52 0 232 52 233 53 0.013723613 53 0 234 53 235 54 0.011844718 54 0 236 54 237$user-defined bonds 238$end 239