/usr/share/viewmol/examples/turbomole/coord is in viewmol 2.4.1-24+b1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 | $coord
-2.85613645385003 -1.59175262232176 -0.38719875641469 c
-0.38435689936358 -2.77666048640272 -1.26438396011836 c
1.78079770736142 -1.69627566214855 0.25727606751335 c
-0.62838934324882 -5.43326105571557 -0.74446253666298 o
-0.07073478921058 -2.41006369197865 -3.24829963775660 h
1.52758800412688 -2.19960288597271 2.22072899101800 h
4.04415956948238 -2.81480767713080 -0.73881221258500 o
-4.40912236357628 -2.10627407794265 -1.59900281587281 h
-3.28839117661719 -2.33532007213752 2.15201323125573 o
1.81684650021738 1.15031630561323 0.04528732241399 c
3.92613628427328 1.97142080656757 1.56378400458123 o
2.03911080698180 1.72237744703555 -1.90044738967100 h
-0.67091688933635 2.18745097608415 1.04324116888860 c
-0.92667040418522 1.68595867676959 3.00027134450336 h
-0.93711580001635 5.00619793913480 0.62067124457326 c
-2.65053330825059 1.07749716648048 -0.50417034417884 o
-2.77112484759700 5.61821838627565 1.28714707555600 h
0.51306559157609 6.01798079367211 1.63596463246120 h
-0.60140672731035 5.56107203487187 -2.01988520437228 o
-1.86096612886643 4.61136386914645 -2.94675055501799 h
0.99960226888163 -6.23802661632036 -0.96608775173043 h
5.48567679714845 -2.03222685892578 0.07033790474087 h
4.52846971520328 3.60746531763924 1.02559763850984 h
-2.87248294752493 -4.11388635112584 2.29569158101282 h
$redundant
number_of_atoms 24
degrees_of_freedom 66
internal_coordinates 66
frozen_coordinates 0
# definitions of redundant internals
1 k 1.0000000000000 stre 2 5 val= 2.22799
2 k -0.8164965777309 bend 4 5 2 val= 0.00000
0.4082480727742 bend 1 5 2
0.4082485145470 bend 3 5 2
3 k -0.0000002495206 bend 4 5 2 val= 0.00000
0.7071069142523 bend 1 5 2
-0.7071066481207 bend 3 5 2
4 k 1.0000000000000 stre 3 6 val= 2.22799
5 k -0.8164965777309 bend 7 6 3 val= 0.00000
0.4082480727743 bend 2 6 3
0.4082485145470 bend 10 6 3
6 k -0.0000002495206 bend 7 6 3 val= 0.00000
0.7071069142523 bend 2 6 3
-0.7071066481207 bend 10 6 3
7 k 1.0000000000000 stre 1 8 val= 2.22799
8 k 0.5606316441701 bend 9 8 1 val= -3.30609
-0.7849282102828 bend 2 8 1
0.2637799542374 bend 16 8 1
9 k 0.6088321392064 bend 9 8 1 val= 4.65126
0.1748163396241 bend 2 8 1
-0.7737975663375 bend 16 8 1
10 k 1.0000000000000 stre 10 12 val= 2.22799
11 k -0.8164965777309 bend 11 12 10 val= 0.00000
0.4082480727743 bend 3 12 10
0.4082485145470 bend 13 12 10
12 k -0.0000002495206 bend 11 12 10 val= 0.00000
0.7071069142523 bend 3 12 10
-0.7071066481207 bend 13 12 10
13 k 1.0000000000000 stre 13 14 val= 2.22799
14 k -0.7581743686897 bend 15 14 13 val= 0.00000
0.1166396529201 bend 10 14 13
0.6415347364162 bend 16 14 13
15 k -0.3030483038433 bend 15 14 13 val= 0.00000
0.8081224425296 bend 10 14 13
-0.5050740969578 bend 16 14 13
16 k 1.0000000000000 stre 15 17 val= 2.22799
17 k 1.0000000000000 stre 15 18 val= 2.22799
18 k 0.0236017132238 bend 18 17 15 val= 0.00000
-0.5057263066086 bend 19 17 15
-0.5057263273698 bend 19 18 15
0.4939254743612 bend 13 17 15
0.4939254695994 bend 13 18 15
19 k 0.0000000081674 bend 18 17 15 val= 0.00000
0.5263585797788 bend 19 17 15
-0.5263585647505 bend 19 18 15
0.4721722650567 bend 13 17 15
-0.4721722767362 bend 13 18 15
20 k -0.8941157393617 bend 18 17 15 val= 0.00000
0.2103351877468 bend 19 17 15
0.2103351751070 bend 19 18 15
0.2367226940832 bend 13 17 15
0.2367226935465 bend 13 18 15
21 k -0.0000000040022 bend 18 17 15 val= 0.00000
-0.4721722724814 bend 19 17 15
0.4721722693115 bend 19 18 15
0.5263585781237 bend 13 17 15
-0.5263585664057 bend 13 18 15
22 k 1.0000000000000 tors 20 19 15 13 val= 60.00000
23 k 1.0000000000000 stre 19 20 val= 2.04090
24 k 1.0000000000000 bend 15 20 19 val= 109.47122
25 k 1.0000000000000 tors 21 4 2 1 val= 60.00000
1.0000000000000 tors 21 4 2 3
26 k 1.0000000000000 stre 4 21 val= 2.04090
27 k 1.0000000000000 bend 2 21 4 val= 109.47122
28 k 1.0000000000000 tors 22 7 3 2 val= 30.00000
1.0000000000000 tors 22 7 3 10
29 k 1.0000000000000 stre 7 22 val= 2.04090
30 k 1.0000000000000 bend 3 22 7 val= 109.47122
31 k 1.0000000000000 tors 23 11 10 3 val= 120.00000
1.0000000000000 tors 23 11 10 13
32 k 1.0000000000000 stre 11 23 val= 2.04090
33 k 1.0000000000000 bend 10 23 11 val= 109.47122
34 k 1.0000000000000 tors 24 9 1 2 val= 121.50842
1.0000000000000 tors 24 9 1 16
35 k 1.0000000000000 stre 9 24 val= 2.04090
36 k 1.0000000000000 bend 1 24 9 val= 109.47122
37 k 1.0000000000000 stre 2 4 val= 2.70420
38 k -0.7071067695585 bend 1 4 2 val= 0.00000
0.7071067928145 bend 3 4 2
39 k 0.7071067928145 bend 1 4 2 val= 109.47122
0.7071067695585 bend 3 4 2
40 k 1.0000000000000 stre 3 7 val= 2.70420
41 k -0.7071067695585 bend 2 7 3 val= 0.00000
0.7071067928145 bend 10 7 3
42 k 0.7071067928145 bend 2 7 3 val= 109.47122
0.7071067695585 bend 10 7 3
43 k 1.0000000000000 stre 1 9 val= 2.70420
44 k -0.6264331046666 bend 2 9 1 val= 14.31609
0.7794751858641 bend 16 9 1
45 k 0.7794751858641 bend 2 9 1 val= 106.51825
0.6264331046666 bend 16 9 1
46 k 1.0000000000000 stre 10 11 val= 2.70420
47 k -0.7071067695585 bend 3 11 10 val= 0.00000
0.7071067928145 bend 13 11 10
48 k 0.7071067928145 bend 3 11 10 val= 109.47122
0.7071067695585 bend 13 11 10
49 k 1.0000000000000 tors 19 15 13 10 val= 60.00000
1.0000000000000 tors 19 15 13 16
50 k 1.0000000000000 stre 15 19 val= 2.70420
51 k 1.0000000000000 bend 13 19 15 val= 109.47122
52 k 1.0000000000000 stre 13 15 val= 2.89128
53 k -0.7071067547256 bend 10 15 13 val= 0.00001
0.7071068076475 bend 16 15 13
54 k 0.7071068076475 bend 10 15 13 val= 109.47122
0.7071067547256 bend 16 15 13
55 k 1.0000000000000 stre 1 2 val= 2.89128
56 k 1.0000000000000 stre 2 3 val= 2.89128
57 k 1.0000000000000 stre 3 10 val= 2.89128
58 k 1.0000000000000 stre 10 13 val= 2.89128
59 k 1.0000000000000 stre 13 16 val= 2.89128
60 k 1.0000000000000 stre 16 1 val= 2.89128
61 k -0.5000000000000 bend 1 3 2 val= 0.00000
-0.5000000000000 bend 2 10 3
1.0000000000000 bend 3 13 10
-0.5000000000000 bend 10 16 13
-0.5000000000000 bend 13 1 16
1.0000000000000 bend 16 2 1
62 k 0.8660254037844 bend 1 3 2 val= 0.00000
-0.8660254037844 bend 2 10 3
0.8660254037844 bend 10 16 13
-0.8660254037844 bend 13 1 16
63 k -1.0000000000000 bend 1 3 2 val= 0.00000
1.0000000000000 bend 2 10 3
-1.0000000000000 bend 3 13 10
1.0000000000000 bend 10 16 13
-1.0000000000000 bend 13 1 16
1.0000000000000 bend 16 2 1
64 k -0.5000000000000 tors 2 3 10 13 val= 0.00000
-0.5000000000000 tors 3 10 13 16
1.0000000000000 tors 10 13 16 1
-0.5000000000000 tors 13 16 1 2
-0.5000000000000 tors 16 1 2 3
1.0000000000000 tors 1 2 3 10
65 k 0.8660254037844 tors 2 3 10 13 val= 0.00000
-0.8660254037844 tors 3 10 13 16
0.8660254037844 tors 13 16 1 2
-0.8660254037844 tors 16 1 2 3
66 k -1.0000000000000 tors 2 3 10 13 val= -60.00000
1.0000000000000 tors 3 10 13 16
-1.0000000000000 tors 10 13 16 1
1.0000000000000 tors 13 16 1 2
-1.0000000000000 tors 16 1 2 3
1.0000000000000 tors 1 2 3 10
66 non zero eigenvalues of BmBt
1 5.138982441 1 0
1
2 4.913598075 2 0
2
3 4.333904235 3 0
3
4 4.260087735 4 0
4
5 3.968328331 5 0
5
6 3.756471156 6 0
6
7 3.541603975 7 0
7
8 3.295808227 8 0
8
9 3.135878878 9 0
9
10 3.070287566 10 0
10
11 2.942953461 11 0
11
12 2.831360972 12 0
12
13 2.658663954 13 0
13
14 2.473527211 14 0
14
15 2.375656946 15 0
15
16 2.293396123 16 0
16
17 2.171905959 17 0
17
18 2.144831767 18 0
18
19 2.046292290 19 0
19
20 2.003403458 20 0
20
21 1.792382371 21 0
21
22 1.724953678 22 0
22
23 1.462373251 23 0
23
24 1.400420024 24 0
24
25 1.354669039 25 0
25
26 1.314285192 26 0
26
27 1.310288368 27 0
27
28 1.170631610 28 0
28
29 1.043659553 29 0
29
30 1.013756030 30 0
30
31 0.906099347 31 0
31
32 0.852659666 32 0
32
33 0.829245829 33 0
33
34 0.741212404 34 0
34
35 0.721832469 35 0
35
36 0.661541672 36 0
36
37 0.606763940 37 0
37
38 0.521094875 38 0
38
39 0.461068365 39 0
39
40 0.436347650 40 0
40
41 0.397975548 41 0
41
42 0.349584763 42 0
42
43 0.295686376 43 0
43
44 0.287759708 44 0
44
45 0.282923555 45 0
45
46 0.258634547 46 0
46
47 0.258050206 47 0
47
48 0.247045562 48 0
48
49 0.224460691 49 0
49
50 0.213708816 50 0
50
51 0.205819020 51 0
51
52 0.196562594 52 0
52
53 0.172120349 53 0
53
54 0.145658510 54 0
54
55 0.125127211 55 0
55
56 0.097773545 56 0
56
57 0.068917218 57 0
57
58 0.060107274 58 0
58
59 0.059324510 59 0
59
60 0.054386265 60 0
60
61 0.035114827 61 0
61
62 0.028738107 62 0
62
63 0.021630220 63 0
63
64 0.018136987 64 0
64
65 0.015966849 65 0
65
66 0.010276356 66 0
66
$user-defined bonds
$end
|