Problem with the drude oscillator model

Agilio_Padua · September 17, 2019, 8:32pm

I would answer the same way as Axel: have a look at the trajectory to see where things go wrong.

You can also use coul/long/cs in the following line because it has a safeguard when Drude particles overlap with cores.

pair_coeff * 10*14 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes

However, I don’t think that’ll be the problem.
Agilio

Visal_Kavinda · September 17, 2019, 8:39pm

Thank you for the suggestion. The simulation does not proceed at all. The system blows up on the second step of the simulation. I am still trying to find the problem since I checked the topology again and again in which I could not find a mistake yet. This is what I see for the initial step and the next step.

Regards,
Visal

akohlmey · September 18, 2019, 12:45pm

Thank you for the suggestion. The simulation does not proceed at all. The system blows up on the second step of the simulation. I am still trying to find the problem since I checked the topology again and again in which I could not find a mistake yet. This is what I see for the initial step and the next step.

if your system is distorted this much after just one single MD step, then there is something seriously wrong with either your force field parameters or your bond topology.
i would suggest to try a much smaller system with just a few atoms and then output the forces and check again. when visualizing, you should also use a way to read in the topology data from your data file. when reading dump files, you will only import geometries and then the visualization tool will try to reconstruct the bond topology.

axel.

Visal_Kavinda · September 18, 2019, 2:27pm

Dear Dr. Axel,

Thank you so much for the tips. I will check the topology of the data file and the forcefield parameters. Also I will try to visualize with the topology of the data file. Really appreciate your reply.

Regards,
Visal

Visal_Kavinda · September 24, 2019, 5:19pm

Hi all,

I have another question regarding the extra/special/per/atom command that I need to put for the drude particle simulation. When I try to run the simulation with Graphene oxide with sp2 carbon atoms LAMMPS asks me to put the extra/special/per/atom as 9. But when I run the simulation it crashes and when I visualize it the sp2 carbon atoms try to make 9 bonds per each atom. According to the manual extra special per atom = leave space for this many new special bonds per atom. So the number 9 that I use may be the cause of this. Can anyone please be kind enough to help or give some information on this?

Thank you.

Regards,
Visal

akohlmey · September 24, 2019, 5:51pm

Hi all,

I have another question regarding the extra/special/per/atom command that I need to put for the drude particle simulation. When I try to run the simulation with Graphene oxide with sp2 carbon atoms LAMMPS asks me to put the extra/special/per/atom as 9.

where? how?

But when I run the simulation it crashes and when I visualize it the sp2 carbon atoms try to make 9 bonds per each atom.

crashes how? in what subroutine? is there an error message?
only in parallel or also running with only one process?

According to the manual extra special per atom = leave space for this many new special bonds per atom. So the number 9 that I use may be the cause of this. Can anyone please be kind enough to help or give some information on this?

adding 9 extra special atoms on top of what your non-drude topology requires sounds very unlikely.
something else must be wrong.

there is not enough information here to give more specific advice.

axel.

Visal_Kavinda · September 24, 2019, 6:49pm

When I try to run without the extra/special/per/atom command LAMMPS gives me an error asking to put extra/special/per/atom 9
I got the error in the serial version. The error was “ERROR on proc 0: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1936)”
My data file is as follows.

729 atoms
672 bonds
358 angles
552 dihedrals
306 impropers
14 atom types
14 bond types
9 angle types
4 dihedral types
2 improper types
-0.500000 15.500000 xlo xhi
-0.500000 17.500000 ylo yhi
-0.500000 16.500000 zlo zhi

Masses

1 15.199 # Ow DC
2 1.008 # Hw
3 1.e-16 # M
4 11.611 # Sp3CH DC
5 1.008 # HC
6 11.611 # Sp2C DC
7 11.611 # Sp3CO DC
8 15.599 # OH DC
9 1.008 # HO
10 0.800 # Ow DP
11 0.400 # Sp3CH DP
12 0.400 # Sp2C DP
13 0.400 # Sp3CO DP
14 0.400 # OH DP

Bond Coeffs

1 517.630258 0.957200 # Ow-Hw
2 500.000000 0.240340 # Ow-M
3 549.000000 1.340000 # Sp2C-Sp2C
4 317.000000 1.510000 # Sp2C-Sp3CH
5 340.000000 1.090000 # Sp3CH-HC
6 317.000000 1.510000 # Sp3CO-Sp3CH
7 427.000000 1.433000 # Sp2C-Sp3CO
8 450.000000 1.364000 # Sp3CO-OH
9 553.000000 0.945000 # OH-HO
10 500.000000 0.000000 # Ow DC-DP
11 500.000000 0.000000 # Sp3CH DC-DP
12 500.000000 0.000000 # Sp2C DC-DP
13 500.000000 0.000000 # Sp3CO DC-DP
14 500.000000 0.000000 # OH DC-DP

Angle Coeffs

1 37.950526 104.520000 # Hw-Ow-Hw
2 35.000000 113.000000 # Sp3CO-OH-HO
3 35.000000 109.500000 # Sp2C-Sp3CH-HC
4 63.000000 112.400000 # Sp2C-Sp3CH-Sp2C
5 35.000000 109.500000 # Sp3CO-Sp3CH-HC
6 40.000000 109.500000 # Sp2C-Sp3CH-Sp3CO
7 70.000000 124.000000 # Sp3CH-Sp2C-Sp2C
8 85.000000 117.000000 # Sp2C-Sp2C-Sp3CO
9 63.000400 120.000000 # Sp2C-Sp2C-Sp2C

Dihedral Coeffs

1 0.5 0.0 0.0 0.0
2 0.0 0.0 -0.372 0.0
3 0.0 14.0 0.0 0.0
4 0.0 14.0 0.0 0.0

Improper Coeffs

1 15.0 180.0
2 2.5 180.0

Atoms

1 1 1 1.7162 3.689200e-02 7.664271e+00 2.407442e+00 # DC
2 1 2 0.5573 2.970000e-04 8.282654e+00 3.137164e+00
3 1 2 0.5573 4.317670e-01 8.161453e+00 1.691122e+00
4 1 3 -1.1146 1.103790e-01 7.893084e+00 2.410191e+00
5 2 1 1.7162 7.121457e+00 1.564074e+00 2.742215e+00 # DC
6 2 2 0.5573 7.363075e+00 7.034160e-01 3.084443e+00
7 2 2 0.5573 6.684910e+00 1.377889e+00 1.910956e+00
8 2 3 -1.1146 7.081475e+00 1.349357e+00 2.641910e+00
9 3 1 1.7162 5.336522e+00 1.041146e+01 3.722866e+00 # DC
10 3 2 0.5573 6.010441e+00 1.081182e+01 4.272202e+00
11 3 2 0.5573 5.796836e+00 1.016260e+01 2.921359e+00
12 3 3 -1.1146 5.569164e+00 1.044253e+01 3.671143e+00
13 4 1 1.7162 9.926365e+00 5.650000e-04 3.169332e+00 # DC
14 4 2 0.5573 9.323862e+00 7.951600e-02 3.908918e+00
15 4 2 0.5573 9.405537e+00 2.542630e-01 2.407357e+00
16 4 3 -1.1146 9.695959e+00 6.879400e-02 3.164740e+00
17 5 1 1.7162 6.075337e+00 1.233346e+01 2.669648e+00 # DC
18 5 2 0.5573 5.139904e+00 1.248688e+01 2.536760e+00
19 5 2 0.5573 6.444388e+00 1.232142e+01 1.786536e+00
20 5 3 -1.1146 5.959167e+00 1.236246e+01 2.461257e+00
21 6 1 1.7162 1.236818e+01 7.246280e+00 5.383500e-01 # DC
22 6 2 0.5573 1.275945e+01 7.934301e+00 5.600000e-05
23 6 2 0.5573 1.310705e+01 6.696850e+00 7.999200e-01
24 6 3 -1.1146 1.259998e+01 7.274706e+00 4.815920e-01
25 7 1 1.7162 5.415504e+00 1.596017e+01 5.288493e+00 # DC
26 7 2 0.5573 6.321553e+00 1.614645e+01 5.534672e+00
27 7 2 0.5573 4.893767e+00 1.631051e+01 6.010491e+00
28 7 3 -1.1146 5.494330e+00 1.607024e+01 5.487076e+00
29 8 1 1.7162 1.074404e+01 2.322076e+00 3.928345e+00 # DC
30 8 2 0.5573 1.049853e+01 2.441079e+00 4.845838e+00
31 8 2 0.5573 1.005993e+01 2.775812e+00 3.436059e+00
32 8 3 -1.1146 1.055336e+01 2.439550e+00 4.015559e+00
33 9 1 1.7162 1.167170e+01 1.249086e+01 5.871288e+00 # DC
34 9 2 0.5573 1.071555e+01 1.252603e+01 5.843526e+00
35 9 2 0.5573 1.191607e+01 1.198901e+01 5.093688e+00
36 9 3 -1.1146 1.152571e+01 1.239514e+01 5.706100e+00
37 10 1 1.7162 1.262707e+01 3.095612e+00 4.839960e+00 # DC
38 10 2 0.5573 1.297858e+01 3.930780e+00 5.148445e+00
39 10 2 0.5573 1.335760e+01 2.683402e+00 4.378846e+00
40 10 3 -1.1146 1.284901e+01 3.182365e+00 4.808654e+00
41 11 1 1.7162 6.279580e+00 2.403945e+00 7.487000e-03 # DC
42 11 2 0.5573 5.342735e+00 2.207745e+00 -1.560000e-04
43 11 2 0.5573 6.324518e+00 3.357399e+00 7.916800e-02
44 11 3 -1.1146 6.096642e+00 2.559266e+00 2.062200e-02
45 12 1 1.7162 1.774167e+00 1.054571e+01 2.672549e+00 # DC
46 12 2 0.5573 1.198980e+00 1.110653e+01 2.152092e+00
47 12 2 0.5573 1.694341e+00 1.088246e+01 3.564998e+00
48 12 3 -1.1146 1.639818e+00 1.072981e+01 2.748849e+00
49 13 1 1.7162 4.759890e-01 6.329013e+00 4.471132e+00 # DC
50 13 2 0.5573 2.592580e-01 7.042964e+00 5.070743e+00
51 13 2 0.5573 1.222794e+00 6.655498e+00 3.969216e+00
52 13 3 -1.1146 5.847120e-01 6.542416e+00 4.491170e+00
53 14 1 1.7162 9.580759e+00 7.070118e+00 1.979809e+00 # DC
54 14 2 0.5573 1.044242e+01 6.921469e+00 2.369262e+00
55 14 2 0.5573 9.680319e+00 6.800498e+00 1.066779e+00
56 14 3 -1.1146 9.777915e+00 6.984327e+00 1.872418e+00
57 15 1 1.7162 8.494874e+00 7.596209e+00 3.807415e+00 # DC
58 15 2 0.5573 7.976851e+00 6.818376e+00 4.014444e+00
59 15 2 0.5573 9.350485e+00 7.426639e+00 4.201631e+00
60 15 3 -1.1146 8.564117e+00 7.401888e+00 3.930736e+00
61 16 1 1.7162 7.962026e+00 2.332967e+00 4.887589e+00 # DC
62 16 2 0.5573 7.032422e+00 2.125579e+00 4.982766e+00
63 16 2 0.5573 7.992509e+00 2.980981e+00 4.183757e+00
64 16 3 -1.1146 7.777608e+00 2.423344e+00 4.762748e+00
65 17 1 1.7162 7.198871e+00 1.565752e+01 1.508278e+00 # DC
66 17 2 0.5573 7.615938e+00 1.595793e+01 7.007870e-01
67 17 2 0.5573 7.423229e+00 1.472860e+01 1.563054e+00
68 17 3 -1.1146 7.330433e+00 1.552861e+01 1.353889e+00
69 18 1 1.7162 1.267644e+01 9.176779e+00 2.978042e+00 # DC
70 18 2 0.5573 1.345638e+01 8.622657e+00 3.007643e+00
71 18 2 0.5573 1.195009e+01 8.578313e+00 3.152645e+00
72 18 3 -1.1146 1.268743e+01 8.940372e+00 3.019926e+00
73 19 1 1.7162 2.311997e+00 3.230857e+00 2.620300e-01 # DC
74 19 2 0.5573 2.979301e+00 3.865196e+00 2.080000e-04
75 19 2 0.5573 2.426642e+00 3.138502e+00 1.207841e+00
76 19 3 -1.1146 2.472382e+00 3.342023e+00 4.023230e-01
77 20 1 1.7162 1.364494e+01 1.172555e+01 3.973939e+00 # DC
78 20 2 0.5573 1.379209e+01 1.081916e+01 4.244222e+00
79 20 2 0.5573 1.450509e+01 1.203347e+01 3.688359e+00
80 20 3 -1.1146 1.385155e+01 1.160280e+01 3.970801e+00
81 21 1 1.7162 3.641933e+00 5.589568e+00 5.456622e+00 # DC
82 21 2 0.5573 4.371752e+00 4.970463e+00 5.474108e+00
83 21 2 0.5573 4.041991e+00 6.437642e+00 5.648859e+00
84 21 3 -1.1146 3.873682e+00 5.636532e+00 5.499638e+00
85 22 1 1.7162 1.414313e+01 1.388909e+01 4.861650e-01 # DC
86 22 2 0.5573 1.477120e+01 1.335608e+01 -1.327000e-03
87 22 2 0.5573 1.373136e+01 1.327701e+01 1.096110e+00
88 22 3 -1.1146 1.418750e+01 1.365422e+01 5.112820e-01
89 23 1 1.7162 9.829192e+00 1.410380e+01 2.201679e+00 # DC
90 23 2 0.5573 9.693624e+00 1.353774e+01 2.961567e+00
91 23 2 0.5573 9.353443e+00 1.367149e+01 1.492457e+00
92 23 3 -1.1146 9.703805e+00 1.389903e+01 2.212071e+00
93 24 1 1.7162 1.406005e+00 1.685139e+01 3.765733e+00 # DC
94 24 2 0.5573 2.323997e+00 1.699987e+01 3.992615e+00
95 24 2 0.5573 1.429325e+00 1.654564e+01 2.858976e+00
96 24 3 -1.1146 1.599077e+00 1.681913e+01 3.626284e+00
97 25 1 1.7162 1.004087e+01 1.628039e+01 2.501263e+00 # DC
98 25 2 0.5573 1.067101e+01 1.699984e+01 2.540767e+00
99 25 2 0.5573 9.620520e+00 1.637620e+01 1.646653e+00
100 25 3 -1.1146 1.008390e+01 1.644761e+01 2.334077e+00
101 26 1 1.7162 3.742022e+00 1.294141e+01 9.010610e-01 # DC
102 26 2 0.5573 3.950718e+00 1.271895e+01 -6.237000e-03
103 26 2 0.5573 3.080872e+00 1.229932e+01 1.159599e+00
104 26 3 -1.1146 3.649219e+00 1.276408e+01 7.679940e-01
105 27 1 1.7162 1.498387e+01 1.459278e+01 2.867946e+00 # DC
106 27 2 0.5573 1.500300e+01 1.512915e+01 3.660521e+00
107 27 2 0.5573 1.466343e+01 1.518334e+01 2.186189e+00
108 27 3 -1.1146 1.492207e+01 1.482392e+01 2.890676e+00
109 28 1 1.7162 1.161155e+01 1.155670e+01 1.430958e+00 # DC
110 28 2 0.5573 1.099143e+01 1.210395e+01 1.912826e+00
111 28 2 0.5573 1.187271e+01 1.209241e+01 6.819320e-01
112 28 3 -1.1146 1.153792e+01 1.177883e+01 1.376161e+00
113 29 1 1.7162 4.944251e+00 8.249877e+00 3.878275e+00 # DC
114 29 2 0.5573 5.896349e+00 8.231081e+00 3.975164e+00
115 29 2 0.5573 4.796417e+00 8.140635e+00 2.938891e+00
116 29 3 -1.1146 5.109213e+00 8.223615e+00 3.705471e+00
117 30 1 1.7162 5.947577e+00 7.069834e+00 1.258183e+00 # DC
118 30 2 0.5573 6.780307e+00 6.861200e+00 1.681577e+00
119 30 2 0.5573 6.185451e+00 7.295166e+00 3.588090e-01
120 30 3 -1.1146 6.167168e+00 7.073259e+00 1.160555e+00
121 31 1 1.7162 8.332225e+00 9.534111e+00 5.426839e+00 # DC
122 31 2 0.5573 7.599495e+00 9.381968e+00 4.830022e+00
123 31 2 0.5573 8.530379e+00 8.670365e+00 5.788651e+00
124 31 3 -1.1146 8.222579e+00 9.325742e+00 5.378638e+00
125 32 1 1.7162 1.215488e+01 1.535379e+01 1.344432e+00 # DC
126 32 2 0.5573 1.248682e+01 1.620077e+01 1.046662e+00
127 32 2 0.5573 1.142143e+01 1.516431e+01 7.592920e-01
128 32 3 -1.1146 1.207253e+01 1.548865e+01 1.163339e+00
129 33 1 1.7162 1.110915e+01 6.591437e+00 5.211753e+00 # DC
130 33 2 0.5573 1.193194e+01 6.678518e+00 4.730435e+00
131 33 2 0.5573 1.111006e+01 7.327456e+00 5.823721e+00
132 33 3 -1.1146 1.127810e+01 6.760263e+00 5.238550e+00
133 34 1 1.7162 1.114007e+00 2.505763e+00 3.077606e+00 # DC
134 34 2 0.5573 2.454480e-01 2.658770e+00 3.449663e+00
135 34 2 0.5573 1.591066e+00 3.319739e+00 3.239126e+00
136 34 3 -1.1146 1.033707e+00 2.704101e+00 3.187048e+00
137 35 1 1.7162 3.685454e+00 2.511434e+00 4.029053e+00 # DC
138 35 2 0.5573 4.367584e+00 1.955532e+00 4.405752e+00
139 35 2 0.5573 3.077285e+00 2.667927e+00 4.751459e+00
140 35 3 -1.1146 3.700624e+00 2.429511e+00 4.254490e+00
141 36 1 1.7162 9.964001e+00 1.019168e+01 2.555876e+00 # DC
142 36 2 0.5573 9.387417e+00 1.036886e+01 1.812645e+00
143 36 2 0.5573 9.543821e+00 9.466352e+00 3.018015e+00
144 36 3 -1.1146 9.759555e+00 1.007925e+01 2.498221e+00
145 37 1 1.7162 2.705236e+00 6.876636e+00 4.289690e-01 # DC
146 37 2 0.5573 1.995787e+00 6.398959e+00 -8.430000e-04
147 37 2 0.5573 3.492024e+00 6.369910e+00 2.279080e-01
148 37 3 -1.1146 2.721099e+00 6.674725e+00 2.995710e-01
149 38 1 1.7162 1.470521e+01 1.772230e-01 3.933295e+00 # DC
150 38 2 0.5573 1.391921e+01 1.500000e-05 4.450049e+00
151 38 2 0.5573 1.486945e+01 1.111804e+00 4.059057e+00
152 38 3 -1.1146 1.457768e+01 3.325670e-01 4.065081e+00
153 39 1 1.7162 2.380723e+00 5.751672e+00 2.331216e+00 # DC
154 39 2 0.5573 2.704365e+00 5.205197e+00 3.047353e+00
155 39 2 0.5573 1.826538e+00 5.166733e+00 1.814538e+00
156 39 3 -1.1146 2.333436e+00 5.519608e+00 2.372127e+00
157 40 1 1.7162 5.451800e+00 5.628568e+00 3.070653e+00 # DC
158 40 2 0.5573 4.700146e+00 6.038722e+00 3.498463e+00
159 40 2 0.5573 5.859833e+00 5.100507e+00 3.756869e+00
160 40 3 -1.1146 5.381320e+00 5.604384e+00 3.299150e+00
161 41 1 1.7162 8.889936e+00 1.200210e+01 4.735973e+00 # DC
162 41 2 0.5573 8.781291e+00 1.126824e+01 4.131101e+00
163 41 2 0.5573 8.178087e+00 1.189984e+01 5.367673e+00
164 41 3 -1.1146 8.721644e+00 1.183061e+01 4.741475e+00
165 42 1 1.7162 1.185170e+01 1.419496e+01 4.492397e+00 # DC
166 42 2 0.5573 1.200769e+01 1.445639e+01 3.584899e+00
167 42 2 0.5573 1.091453e+01 1.433722e+01 4.625425e+00
168 42 3 -1.1146 1.169147e+01 1.427776e+01 4.333546e+00
169 43 1 1.7162 4.491304e+00 1.212547e+01 5.342239e+00 # DC
170 43 2 0.5573 4.099768e+00 1.125429e+01 5.405298e+00
171 43 2 0.5573 5.211103e+00 1.211131e+01 5.973048e+00
172 43 3 -1.1146 4.558634e+00 1.194388e+01 5.484558e+00
173 44 1 1.7162 3.792382e+00 1.464731e+01 2.289172e+00 # DC
174 44 2 0.5573 3.754846e+00 1.547653e+01 1.812498e+00
175 44 2 0.5573 2.880783e+00 1.436060e+01 2.344123e+00
176 44 3 -1.1146 3.597705e+00 1.475858e+01 2.202673e+00
177 45 1 1.7162 1.210692e+01 5.526287e+00 2.640916e+00 # DC
178 45 2 0.5573 1.149183e+01 4.841226e+00 2.379033e+00
179 45 2 0.5573 1.263341e+01 5.124664e+00 3.332096e+00
180 45 3 -1.1146 1.208875e+01 5.303398e+00 2.728969e+00
181 46 1 1.7162 6.568984e+00 1.460481e+01 3.907519e+00 # DC
182 46 2 0.5573 6.080567e+00 1.385851e+01 4.254962e+00
183 46 2 0.5573 6.002196e+00 1.496633e+01 3.226134e+00
184 46 3 -1.1146 6.352551e+00 1.452589e+01 3.839024e+00
185 47 1 1.7162 9.959470e-01 4.431900e-01 5.196121e+00 # DC
186 47 2 0.5573 1.449962e+00 1.192694e+00 4.810964e+00
187 47 2 0.5573 4.555190e-01 8.207060e-01 5.890131e+00
188 47 3 -1.1146 9.782230e-01 6.743530e-01 5.259470e+00
189 48 1 1.7162 4.345142e+00 1.044305e+01 8.962140e-01 # DC
190 48 2 0.5573 4.291689e+00 1.009953e+01 4.379000e-03
191 48 2 0.5573 4.225421e+00 9.676154e+00 1.456362e+00
192 48 3 -1.1146 4.309622e+00 1.021529e+01 8.281820e-01
193 49 1 1.7162 4.777683e+00 3.703994e+00 2.244723e+00 # DC
194 49 2 0.5573 4.652569e+00 4.137072e+00 1.400317e+00
195 49 2 0.5573 5.641054e+00 3.295864e+00 2.179522e+00
196 49 3 -1.1146 4.929106e+00 3.709111e+00 2.058154e+00
197 50 1 1.7162 1.315017e+01 1.683729e+01 4.793343e+00 # DC
198 50 2 0.5573 1.322593e+01 1.588635e+01 4.714586e+00
199 50 2 0.5573 1.220775e+01 1.700070e+01 4.830515e+00
200 50 3 -1.1146 1.297241e+01 1.667576e+01 4.784813e+00
201 51 1 1.7162 1.498636e+01 8.747773e+00 4.728843e+00 # DC
202 51 2 0.5573 1.499959e+01 7.856457e+00 4.380113e+00
203 51 2 0.5573 1.412372e+01 8.833930e+00 5.134635e+00
204 51 3 -1.1146 1.481214e+01 8.582627e+00 4.740547e+00
205 52 1 1.7162 9.467519e+00 3.998182e+00 1.704344e+00 # DC
206 52 2 0.5573 8.561080e+00 3.920844e+00 2.002032e+00
207 52 2 0.5573 9.404230e+00 4.036915e+00 7.500250e-01
208 52 3 -1.1146 9.268619e+00 3.990263e+00 1.569663e+00
209 53 1 1.7162 1.101448e+01 9.515649e+00 5.739263e+00 # DC
210 53 2 0.5573 1.073700e+01 9.267363e+00 4.857451e+00
211 53 2 0.5573 1.067619e+01 1.040340e+01 5.856256e+00
212 53 3 -1.1146 1.088818e+01 9.646810e+00 5.582391e+00
213 54 1 1.7162 1.117535e+00 7.768606e+00 1.441978e+01 # DC
214 54 2 0.5573 1.922047e+00 8.071642e+00 1.399888e+01
215 54 2 0.5573 7.828780e-01 8.538286e+00 1.488003e+01
216 54 3 -1.1146 1.213907e+00 7.988631e+00 1.442785e+01
217 55 1 1.7162 1.500105e+01 9.740603e+00 1.477889e+01 # DC
218 55 2 0.5573 1.414317e+01 9.441417e+00 1.508016e+01
219 55 2 0.5573 1.481652e+01 1.023074e+01 1.397767e+01
220 55 3 -1.1146 1.478724e+01 9.779769e+00 1.467634e+01
221 56 1 1.7162 1.140475e+01 1.131356e+01 1.329526e+01 # DC
222 56 2 0.5573 1.223104e+01 1.166436e+01 1.362756e+01
223 56 2 0.5573 1.076783e+01 1.201077e+01 1.345167e+01
224 56 3 -1.1146 1.144359e+01 1.152851e+01 1.339550e+01
225 57 1 1.7162 1.087489e+01 7.017604e+00 1.531909e+01 # DC
226 57 2 0.5573 1.087633e+01 6.286677e+00 1.593713e+01
227 57 2 0.5573 1.119883e+01 6.640770e+00 1.450099e+01
228 57 3 -1.1146 1.094163e+01 6.790392e+00 1.527805e+01
229 58 1 1.7162 9.408694e+00 1.481127e+01 1.410630e+01 # DC
230 58 2 0.5573 8.597495e+00 1.486406e+01 1.360093e+01
231 58 2 0.5573 9.184002e+00 1.427307e+01 1.486530e+01
232 58 3 -1.1146 9.196223e+00 1.471171e+01 1.415832e+01
233 59 1 1.7162 2.200313e+00 7.076513e+00 1.120987e+01 # DC
234 59 2 0.5573 2.938380e+00 6.635599e+00 1.078905e+01
235 59 2 0.5573 2.601391e+00 7.627003e+00 1.188242e+01
236 59 3 -1.1146 2.433963e+00 7.098988e+00 1.126150e+01
237 60 1 1.7162 1.050772e+01 6.157844e+00 1.183923e+01 # DC
238 60 2 0.5573 9.998648e+00 6.634701e+00 1.249473e+01
239 60 2 0.5573 1.055284e+01 6.752978e+00 1.109089e+01
240 60 3 -1.1146 1.041256e+01 6.377720e+00 1.182019e+01
241 61 1 1.7162 3.082756e+00 5.628880e-01 1.109864e+01 # DC
242 61 2 0.5573 3.678511e+00 4.000000e-05 1.159312e+01
243 61 2 0.5573 2.742912e+00 1.060000e-04 1.040293e+01
244 61 3 -1.1146 3.135246e+00 3.320110e-01 1.105737e+01
245 62 1 1.7162 1.429645e+01 1.523766e+01 1.475014e+01 # DC
246 62 2 0.5573 1.350941e+01 1.530598e+01 1.529064e+01
247 62 2 0.5573 1.499973e+01 1.505272e+01 1.537257e+01
248 62 3 -1.1146 1.427927e+01 1.521374e+01 1.498866e+01
249 63 1 1.7162 1.057140e+01 4.371939e+00 1.488983e+01 # DC
250 63 2 0.5573 9.995413e+00 3.809605e+00 1.540776e+01
251 63 2 0.5573 1.011239e+01 4.483863e+00 1.405735e+01
252 63 3 -1.1146 1.035911e+01 4.279555e+00 1.482531e+01
253 64 1 1.7162 1.394002e+01 1.699992e+01 1.177014e+01 # DC
254 64 2 0.5573 1.459722e+01 1.695605e+01 1.107559e+01
255 64 2 0.5573 1.310161e+01 1.698338e+01 1.130859e+01
256 64 3 -1.1146 1.390285e+01 1.698753e+01 1.153301e+01
257 65 1 1.7162 5.626820e-01 5.291805e+00 1.357318e+01 # DC
258 65 2 0.5573 -4.060000e-04 4.606290e+00 1.321369e+01
259 65 2 0.5573 1.282813e+00 5.363899e+00 1.294673e+01
260 65 3 -1.1146 5.948930e-01 5.165986e+00 1.337096e+01
261 66 1 1.7162 1.489987e+01 6.678398e+00 1.153670e+01 # DC
262 66 2 0.5573 1.499982e+01 7.521699e+00 1.109501e+01
263 66 2 0.5573 1.496833e+01 6.885979e+00 1.246861e+01
264 66 3 -1.1146 1.493441e+01 6.893944e+00 1.163725e+01
265 67 1 1.7162 1.029553e+01 8.935715e+00 1.081550e+01 # DC
266 67 2 0.5573 1.091643e+01 8.787060e+00 1.010233e+01
267 67 2 0.5573 1.062029e+01 9.720613e+00 1.125675e+01
268 67 3 -1.1146 1.048950e+01 9.066214e+00 1.075973e+01
269 68 1 1.7162 9.426140e-01 1.341790e+01 1.449989e+01 # DC
270 68 2 0.5573 6.658240e-01 1.273342e+01 1.389071e+01
271 68 2 0.5573 8.791130e-01 1.301041e+01 1.536369e+01
272 68 3 -1.1146 8.728170e-01 1.319392e+01 1.455212e+01
273 69 1 1.7162 2.691499e+00 2.647401e+00 1.051408e+01 # DC
274 69 2 0.5573 3.604969e+00 2.899599e+00 1.037917e+01
275 69 2 0.5573 2.339931e+00 3.321212e+00 1.109598e+01
276 69 3 -1.1146 2.806750e+00 2.837334e+00 1.060576e+01
277 70 1 1.7162 5.390084e+00 1.312119e+01 1.443370e+01 # DC
278 70 2 0.5573 6.140356e+00 1.369189e+01 1.426748e+01
279 70 2 0.5573 5.361943e+00 1.253534e+01 1.367724e+01
280 70 3 -1.1146 5.538200e+00 1.311808e+01 1.424445e+01
281 71 1 1.7162 8.959639e+00 9.396795e+00 1.321464e+01 # DC
282 71 2 0.5573 9.847751e+00 9.737051e+00 1.332287e+01
283 71 2 0.5573 9.062798e+00 8.632942e+00 1.264708e+01
284 71 3 -1.1146 9.162958e+00 9.309911e+00 1.312043e+01
285 72 1 1.7162 9.936350e-01 3.495098e+00 1.512900e+01 # DC
286 72 2 0.5573 4.168690e-01 2.946978e+00 1.459689e+01
287 72 2 0.5573 1.711479e+00 2.914208e+00 1.538099e+01
288 72 3 -1.1146 1.022572e+00 3.263527e+00 1.507154e+01
289 73 1 1.7162 1.432727e+01 1.131902e+01 1.001164e+01 # DC
290 73 2 0.5573 1.447853e+01 1.105288e+01 1.091857e+01
291 73 2 0.5573 1.484167e+01 1.211950e+01 9.907453e+00
292 73 3 -1.1146 1.446380e+01 1.142862e+01 1.017629e+01
293 74 1 1.7162 6.974730e-01 1.619300e+01 1.513988e+01 # DC
294 74 2 0.5573 1.085523e+00 1.603221e+01 1.600000e+01
295 74 2 0.5573 6.694600e-02 1.689758e+01 1.528899e+01
296 74 3 -1.1146 6.477380e-01 1.630454e+01 1.534689e+01
297 75 1 1.7162 8.525978e+00 4.601742e+00 1.195226e+01 # DC
298 75 2 0.5573 7.708701e+00 4.483467e+00 1.146821e+01
299 75 2 0.5573 8.450912e+00 4.007382e+00 1.269880e+01
300 75 3 -1.1146 8.342950e+00 4.455574e+00 1.200610e+01
301 76 1 1.7162 7.503834e+00 1.072168e+01 1.037936e+01 # DC
302 76 2 0.5573 7.704921e+00 1.159926e+01 1.005432e+01
303 76 2 0.5573 8.241111e+00 1.018395e+01 1.009039e+01
304 76 3 -1.1146 7.696302e+00 1.079138e+01 1.025342e+01
305 77 1 1.7162 6.619254e+00 8.642427e+00 1.567505e+01 # DC
306 77 2 0.5573 6.096800e+00 9.439384e+00 1.576522e+01
307 77 2 0.5573 6.750901e+00 8.547223e+00 1.473174e+01
308 77 3 -1.1146 6.539096e+00 8.786363e+00 1.550006e+01
309 78 1 1.7162 4.551560e-01 4.867004e+00 1.008020e+01 # DC
310 78 2 0.5573 1.165653e+00 5.508062e+00 1.005853e+01
311 78 2 0.5573 3.349510e-01 4.673323e+00 1.100987e+01
312 78 3 -1.1146 5.762300e-01 4.958765e+00 1.026644e+01
313 79 1 1.7162 5.241106e+00 2.002360e+00 1.272924e+01 # DC
314 79 2 0.5573 6.035827e+00 2.116939e+00 1.325031e+01
315 79 2 0.5573 5.510470e+00 1.443214e+00 1.200052e+01
316 79 3 -1.1146 5.459360e+00 1.911175e+00 1.268665e+01
317 80 1 1.7162 1.420886e+01 4.823523e+00 1.056307e+01 # DC
318 80 2 0.5573 1.379214e+01 5.485431e+00 1.001130e+01
319 80 2 0.5573 1.499357e+01 4.566782e+00 1.007877e+01
320 80 3 -1.1146 1.428434e+01 4.906626e+00 1.035056e+01
321 81 1 1.7162 4.778192e+00 1.304241e+01 1.078515e+01 # DC
322 81 2 0.5573 4.382430e+00 1.337282e+01 1.159165e+01
323 81 2 0.5573 4.470079e+00 1.364036e+01 1.010416e+01
324 81 3 -1.1146 4.633820e+00 1.323283e+01 1.081090e+01
325 82 1 1.7162 8.897760e-01 1.587792e+01 1.133364e+01 # DC
326 82 2 0.5573 5.619070e-01 1.665431e+01 1.178745e+01
327 82 2 0.5573 1.417400e-01 1.528126e+01 1.130779e+01
328 82 3 -1.1146 6.690980e-01 1.591478e+01 1.142142e+01
329 83 1 1.7162 8.804071e+00 1.146707e+01 1.559587e+01 # DC
330 83 2 0.5573 8.025430e+00 1.100239e+01 1.590249e+01
331 83 2 0.5573 8.903300e+00 1.119345e+01 1.468400e+01
332 83 3 -1.1146 8.664717e+00 1.131564e+01 1.547173e+01
333 84 1 1.7162 9.238061e+00 1.394085e+01 9.989732e+00 # DC
334 84 2 0.5573 9.370256e+00 1.302696e+01 1.024183e+01
335 84 2 0.5573 8.331591e+00 1.412832e+01 1.023345e+01
336 84 3 -1.1146 9.079250e+00 1.379186e+01 1.009143e+01
337 85 1 1.7162 1.099653e+01 3.342846e+00 1.142381e+01 # DC
338 85 2 0.5573 1.134143e+01 4.122332e+00 1.185933e+01
339 85 2 0.5573 1.174088e+01 2.991986e+00 1.093486e+01
340 85 3 -1.1146 1.121994e+01 3.430761e+00 1.141285e+01
341 86 1 1.7162 1.453889e+01 1.352540e+01 1.339020e+01 # DC
342 86 2 0.5573 1.499989e+01 1.269719e+01 1.325685e+01
343 86 2 0.5573 1.497857e+01 1.414180e+01 1.280457e+01
344 86 3 -1.1146 1.472363e+01 1.348196e+01 1.324273e+01
345 87 1 1.7162 5.687139e+00 5.793691e+00 1.052491e+01 # DC
346 87 2 0.5573 5.571004e+00 6.681020e+00 1.018521e+01
347 87 2 0.5573 4.796479e+00 5.467252e+00 1.065295e+01
348 87 3 -1.1146 5.480636e+00 5.908735e+00 1.048150e+01
349 88 1 1.7162 1.286647e+01 1.815465e+00 1.452014e+01 # DC
350 88 2 0.5573 1.262080e+01 2.454540e+00 1.385121e+01
351 88 2 0.5573 1.243455e+01 1.005608e+00 1.424846e+01
352 88 3 -1.1146 1.272749e+01 1.780436e+00 1.432721e+01
353 89 1 1.7162 4.923064e+00 8.269225e+00 1.344794e+01 # DC
354 89 2 0.5573 4.287975e+00 8.542479e+00 1.410993e+01
355 89 2 0.5573 4.497550e+00 8.463022e+00 1.261271e+01
356 89 3 -1.1146 4.705524e+00 8.365022e+00 1.341241e+01
357 90 1 1.7162 1.143837e+01 1.662836e+01 1.495241e+01 # DC
358 90 2 0.5573 1.067808e+01 1.615858e+01 1.529518e+01
359 90 2 0.5573 1.113694e+01 1.700046e+01 1.412361e+01
360 90 3 -1.1146 1.122060e+01 1.660833e+01 1.485272e+01
361 91 1 1.7162 1.489061e+01 2.863300e-01 1.171351e+01 # DC
362 91 2 0.5573 1.485076e+01 1.239927e+00 1.178628e+01
363 91 2 0.5573 1.398248e+01 2.500000e-05 1.181129e+01
364 91 3 -1.1146 1.469617e+01 4.231980e-01 1.174849e+01
365 92 1 1.7162 5.002569e+00 7.478610e-01 1.470989e+01 # DC
366 92 2 0.5573 4.315573e+00 8.139000e-02 1.471904e+01
367 92 2 0.5573 5.789807e+00 2.772940e-01 1.443593e+01
368 92 3 -1.1146 5.023130e+00 5.146440e-01 1.465557e+01
369 93 1 1.7162 6.022429e+00 4.278559e+00 1.429711e+01 # DC
370 93 2 0.5573 5.619386e+00 3.755028e+00 1.498972e+01
371 93 2 0.5573 5.294792e+00 4.765180e+00 1.390984e+01
372 93 3 -1.1146 5.790515e+00 4.270988e+00 1.435974e+01
373 94 1 1.7162 3.147730e+00 1.433088e+01 1.482187e+01 # DC
374 94 2 0.5573 3.694154e+00 1.446432e+01 1.404737e+01
375 94 2 0.5573 3.111559e+00 1.338041e+01 1.492919e+01
376 94 3 -1.1146 3.252388e+00 1.416330e+01 1.468502e+01
377 95 1 1.7162 1.123094e+01 1.358275e+01 1.578518e+01 # DC
378 95 2 0.5573 1.138614e+01 1.403765e+01 1.495740e+01
379 95 2 0.5573 1.087782e+01 1.273094e+01 1.552838e+01
380 95 3 -1.1146 1.119035e+01 1.350134e+01 1.556272e+01
381 96 1 1.7162 6.837307e+00 1.296513e+01 1.156713e+01 # DC
382 96 2 0.5573 6.498525e+00 1.210925e+01 1.182969e+01
383 96 2 0.5573 7.198197e+00 1.333750e+01 1.237170e+01
384 96 3 -1.1146 6.841842e+00 1.286596e+01 1.178601e+01
385 97 1 1.7162 1.254603e+01 9.236728e+00 1.354296e+01 # DC
386 97 2 0.5573 1.303955e+01 8.419415e+00 1.347460e+01
387 97 2 0.5573 1.177858e+01 9.010437e+00 1.406836e+01
388 97 3 -1.1146 1.248985e+01 9.022675e+00 1.363670e+01
389 98 1 1.7162 2.916574e+00 6.834275e+00 1.566737e+01 # DC
390 98 2 0.5573 2.699810e+00 7.700419e+00 1.601239e+01
391 98 2 0.5573 3.873314e+00 6.818511e+00 1.564223e+01
392 98 3 -1.1146 3.068351e+00 7.008696e+00 1.573298e+01
393 99 1 1.7162 4.020000e-04 9.745781e+00 1.089233e+01 # DC
394 99 2 0.5573 1.170250e-01 9.855520e+00 1.183605e+01
395 99 2 0.5573 8.100260e-01 9.328994e+00 1.059733e+01
396 99 3 -1.1146 1.903840e-01 9.682802e+00 1.102539e+01
397 100 1 1.7162 8.520548e+00 2.795646e+00 1.031202e+01 # DC
398 100 2 0.5573 7.899823e+00 2.384537e+00 1.091362e+01
399 100 2 0.5573 9.332053e+00 2.301938e+00 1.043010e+01
400 100 3 -1.1146 8.559679e+00 2.610060e+00 1.045963e+01
401 101 1 1.7162 1.982606e+00 1.158239e+01 1.158647e+01 # DC
402 101 2 0.5573 2.210504e+00 1.100673e+01 1.085646e+01
403 101 2 0.5573 1.064709e+00 1.180853e+01 1.143627e+01
404 101 3 -1.1146 1.841080e+00 1.151070e+01 1.140593e+01
405 102 1 1.7162 6.910720e-01 7.135930e-01 1.301500e+01 # DC
406 102 2 0.5573 1.028870e+00 4.169460e-01 1.216994e+01
407 102 2 0.5573 1.407760e+00 1.221770e+00 1.339493e+01
408 102 3 -1.1146 9.073580e-01 7.569800e-01 1.291960e+01
409 103 1 1.7162 7.645320e+00 6.856705e+00 1.162637e+01 # DC
410 103 2 0.5573 7.872043e+00 7.566502e+00 1.102553e+01
411 103 2 0.5573 7.245803e+00 7.296135e+00 1.237705e+01
412 103 3 -1.1146 7.609878e+00 7.092422e+00 1.165710e+01
413 104 1 1.7162 3.292358e+00 6.362865e+00 1.355721e+01 # DC
414 104 2 0.5573 4.011254e+00 6.286930e+00 1.292979e+01
415 104 2 0.5573 3.231439e+00 5.495962e+00 1.395846e+01
416 104 3 -1.1146 3.427315e+00 6.169480e+00 1.351082e+01
417 105 1 1.7162 4.837326e+00 1.562000e+01 1.198062e+01 # DC
418 105 2 0.5573 5.364360e+00 1.531663e+01 1.124140e+01
419 105 2 0.5573 5.396177e+00 1.548380e+01 1.274571e+01
420 105 3 -1.1146 5.060052e+00 1.552984e+01 1.198592e+01
421 106 6 2.2087 1.377820e+01 7.631921e+00 7.989958e+00 # DC
422 106 6 2.2087 1.498904e+01 6.963163e+00 7.935234e+00 # DC
423 106 6 2.2087 1.500123e+01 5.534991e+00 7.924260e+00 # DC
424 106 6 2.2087 1.381798e+01 4.784215e+00 7.928803e+00 # DC
425 106 6 2.2087 1.377095e+01 3.362193e+00 7.914711e+00 # DC
426 106 6 2.2087 1.501943e+01 2.646858e+00 7.860892e+00 # DC
427 106 6 2.2087 1.502399e+01 1.211957e+00 7.883971e+00 # DC
428 106 6 2.2087 1.372892e+01 6.620240e-01 7.893235e+00 # DC
429 106 6 2.2087 1.300771e+00 7.533693e+00 8.006062e+00 # DC
430 106 6 2.2087 2.516331e+00 6.864490e+00 7.990340e+00 # DC
431 106 6 2.2087 2.438871e+00 5.437250e+00 8.003660e+00 # DC
432 106 6 2.2087 1.194338e+00 4.758995e+00 8.001306e+00 # DC
433 106 6 2.2087 1.226497e+00 3.363035e+00 7.947022e+00 # DC
434 106 6 2.2087 2.452267e+00 2.718386e+00 8.015935e+00 # DC
435 106 6 2.2087 2.445617e+00 1.294105e+00 8.003963e+00 # DC
436 106 6 2.2087 1.280039e+00 5.291510e-01 7.989908e+00 # DC
437 106 6 2.2087 3.765324e+00 7.660036e+00 7.992166e+00 # DC
438 106 6 2.2087 4.981431e+00 7.005928e+00 7.948799e+00 # DC
439 106 6 2.2087 4.884204e+00 5.633155e+00 7.956276e+00 # DC
440 106 6 2.2087 3.688274e+00 4.829019e+00 8.011576e+00 # DC
441 106 6 2.2087 3.756684e+00 3.380331e+00 7.986839e+00 # DC
442 106 6 2.2087 5.018011e+00 2.675432e+00 7.959121e+00 # DC
443 106 6 2.2087 4.952979e+00 1.235311e+00 7.927454e+00 # DC
444 106 6 2.2087 3.693339e+00 5.321420e-01 7.985643e+00 # DC
445 106 6 2.2087 6.290561e+00 7.675015e+00 7.968445e+00 # DC
446 106 6 2.2087 7.561454e+00 7.108134e+00 8.076716e+00 # DC
447 106 7 1.8854 7.609136e+00 5.618017e+00 8.285523e+00 # DC
448 106 4 2.4253 6.238552e+00 4.866502e+00 7.842168e+00 # DC
449 106 6 2.2087 6.272912e+00 3.288701e+00 8.024146e+00 # DC
450 106 6 2.2087 7.551880e+00 2.759292e+00 8.113179e+00 # DC
451 106 4 2.4253 7.532837e+00 1.237803e+00 8.305500e+00 # DC
452 106 7 1.8854 6.217059e+00 4.345170e-01 7.859717e+00 # DC
453 106 6 2.2087 8.855300e+00 7.674945e+00 7.989818e+00 # DC
454 106 6 2.2087 8.928630e+00 4.856058e+00 8.134910e+00 # DC
455 106 6 2.2087 8.814923e+00 3.444774e+00 8.098005e+00 # DC
456 106 6 2.2087 8.919435e+00 4.455450e-01 8.103899e+00 # DC
457 106 6 2.2087 1.015279e+01 7.033048e+00 8.017500e+00 # DC
458 106 6 2.2087 1.008759e+01 5.582984e+00 8.022340e+00 # DC
459 106 6 2.2087 1.003936e+01 2.724487e+00 8.078040e+00 # DC
460 106 6 2.2087 1.010121e+01 1.282280e+00 8.111608e+00 # DC
461 106 6 2.2087 1.136708e+01 7.639546e+00 7.992834e+00 # DC
462 106 6 2.2087 1.255427e+01 6.891626e+00 8.000742e+00 # DC
463 106 6 2.2087 1.254396e+01 5.477168e+00 7.969577e+00 # DC
464 106 6 2.2087 1.133428e+01 4.826122e+00 8.004168e+00 # DC
465 106 6 2.2087 1.127021e+01 3.407766e+00 8.046822e+00 # DC
466 106 6 2.2087 1.249531e+01 2.745959e+00 7.961747e+00 # DC
467 106 6 2.2087 1.251005e+01 1.323469e+00 7.985312e+00 # DC
468 106 6 2.2087 1.129665e+01 5.656230e-01 8.041375e+00 # DC
469 106 6 2.2087 1.370779e+01 1.625661e+01 7.856344e+00 # DC
470 106 6 2.2087 1.494751e+01 1.555392e+01 7.896670e+00 # DC
471 106 6 2.2087 1.493709e+01 1.412072e+01 7.884049e+00 # DC
472 106 6 2.2087 1.376710e+01 1.336062e+01 7.919223e+00 # DC
473 106 6 2.2087 1.253839e+00 1.609324e+01 7.909996e+00 # DC
474 106 6 2.2087 2.527630e+00 1.547165e+01 7.973862e+00 # DC
475 106 7 1.8854 2.573284e+00 1.398082e+01 8.238195e+00 # DC
476 106 4 2.4253 1.305970e+00 1.329182e+01 7.805111e+00 # DC
477 106 6 2.2087 3.816380e+00 1.612387e+01 7.976017e+00 # DC
478 106 6 2.2087 5.002101e+00 1.533661e+01 7.942661e+00 # DC
479 106 6 2.2087 5.069548e+00 1.392780e+01 7.990090e+00 # DC
480 106 6 2.2087 3.850373e+00 1.320842e+01 8.055180e+00 # DC
481 106 6 2.2087 6.293741e+00 1.590594e+01 7.921505e+00 # DC
482 106 6 2.2087 7.575441e+00 1.533038e+01 7.959143e+00 # DC
483 106 6 2.2087 7.521636e+00 1.390941e+01 7.940277e+00 # DC
484 106 6 2.2087 6.312365e+00 1.319632e+01 7.985952e+00 # DC
485 106 6 2.2087 8.808256e+00 1.603517e+01 7.915178e+00 # DC
486 106 6 2.2087 8.793547e+00 1.326634e+01 7.927218e+00 # DC
487 106 6 2.2087 1.007427e+01 1.539687e+01 7.902278e+00 # DC
488 106 6 2.2087 1.002286e+01 1.402547e+01 7.918160e+00 # DC
489 106 6 2.2087 1.129694e+01 1.612024e+01 7.894080e+00 # DC
490 106 6 2.2087 1.254756e+01 1.541763e+01 7.871011e+00 # DC
491 106 6 2.2087 1.249962e+01 1.400092e+01 7.876831e+00 # DC
492 106 6 2.2087 1.123585e+01 1.328431e+01 7.881131e+00 # DC
493 106 6 2.2087 1.376741e+01 1.192477e+01 7.934092e+00 # DC
494 106 6 2.2087 1.497427e+01 1.115487e+01 7.929699e+00 # DC
495 106 6 2.2087 1.500728e+01 9.707755e+00 8.007573e+00 # DC
496 106 6 2.2087 1.372764e+01 9.085407e+00 8.011481e+00 # DC
497 106 6 2.2087 1.273013e+00 1.171911e+01 7.945954e+00 # DC
498 106 6 2.2087 2.527001e+00 1.107652e+01 7.997952e+00 # DC
499 106 6 2.2087 2.431764e+00 9.682653e+00 8.019223e+00 # DC
500 106 6 2.2087 1.206480e+00 8.945074e+00 8.064210e+00 # DC
501 106 6 2.2087 3.776113e+00 1.181787e+01 8.014440e+00 # DC
502 106 6 2.2087 5.008585e+00 1.111495e+01 7.962324e+00 # DC
503 106 6 2.2087 5.054573e+00 9.679355e+00 7.918141e+00 # DC
504 106 6 2.2087 3.745047e+00 9.092104e+00 7.948496e+00 # DC
505 106 6 2.2087 6.282023e+00 1.175221e+01 7.976962e+00 # DC
506 106 6 2.2087 7.542358e+00 1.117239e+01 7.893199e+00 # DC
507 106 6 2.2087 7.551509e+00 9.754885e+00 7.923191e+00 # DC
508 106 6 2.2087 6.351951e+00 9.068298e+00 7.903017e+00 # DC
509 106 6 2.2087 8.788582e+00 1.188379e+01 7.927020e+00 # DC
510 106 6 2.2087 8.795883e+00 9.082467e+00 7.953024e+00 # DC
511 106 6 2.2087 1.003752e+01 1.120369e+01 7.917643e+00 # DC
512 106 6 2.2087 1.008198e+01 9.791098e+00 7.927840e+00 # DC
513 106 6 2.2087 1.128586e+01 1.186829e+01 7.942449e+00 # DC
514 106 6 2.2087 1.253879e+01 1.118676e+01 7.967246e+00 # DC
515 106 6 2.2087 1.249650e+01 9.790748e+00 8.008940e+00 # DC
516 106 6 2.2087 1.128418e+01 9.039807e+00 7.955585e+00 # DC
517 106 8 1.1745 6.225550e+00 7.676510e-01 6.499765e+00 # DC
518 106 9 0.4350 6.283146e+00 -8.030000e-03 5.946884e+00
519 106 5 0.0600 7.288390e+00 1.107747e+00 9.309606e+00
520 106 8 1.1745 2.358219e+00 1.399769e+01 9.598751e+00 # DC
521 106 9 0.4350 2.378047e+00 1.309904e+01 9.954181e+00
522 106 5 0.0600 1.435361e+00 1.343243e+01 6.748829e+00
523 106 8 1.1745 7.646711e+00 5.735399e+00 9.620301e+00 # DC
524 106 9 0.4350 8.571849e+00 5.795785e+00 9.923883e+00
525 106 5 0.0600 6.207025e+00 4.951642e+00 6.775392e+00
526 1 10 -1.7162 -7.871640e-03 7.622990e+00 2.398166e+00 # DP
527 2 10 -1.7162 7.082227e+00 1.604194e+00 2.696030e+00 # DP
528 3 10 -1.7162 5.340142e+00 1.039467e+01 3.758075e+00 # DP
529 4 10 -1.7162 9.892331e+00 -1.571333e-02 3.152712e+00 # DP
530 5 10 -1.7162 6.049853e+00 1.228363e+01 2.663276e+00 # DP
531 6 10 -1.7162 1.232694e+01 7.256040e+00 4.953377e-01 # DP
532 7 10 -1.7162 5.397050e+00 1.595500e+01 5.329033e+00 # DP
533 8 10 -1.7162 1.070332e+01 2.286294e+00 3.957352e+00 # DP
534 9 10 -1.7162 1.162382e+01 1.253198e+01 5.878629e+00 # DP
535 10 10 -1.7162 1.260360e+01 3.129396e+00 4.866839e+00 # DP
536 11 10 -1.7162 6.263926e+00 2.434095e+00 -2.182675e-02 # DP
537 12 10 -1.7162 1.785057e+00 1.054842e+01 2.703483e+00 # DP
538 13 10 -1.7162 4.575153e-01 6.318837e+00 4.498060e+00 # DP
539 14 10 -1.7162 9.582034e+00 7.088602e+00 1.993644e+00 # DP
540 15 10 -1.7162 8.511540e+00 7.635219e+00 3.806029e+00 # DP
541 16 10 -1.7162 7.978873e+00 2.320419e+00 4.840773e+00 # DP
542 17 10 -1.7162 7.224288e+00 1.562567e+01 1.540297e+00 # DP
543 18 10 -1.7162 1.271781e+01 9.192586e+00 2.945055e+00 # DP
544 19 10 -1.7162 2.295689e+00 3.219976e+00 2.193591e-01 # DP
545 20 10 -1.7162 1.364062e+01 1.173286e+01 3.957550e+00 # DP
546 21 10 -1.7162 3.610839e+00 5.548384e+00 5.469454e+00 # DP
547 22 10 -1.7162 1.409441e+01 1.387428e+01 4.590780e-01 # DP
548 23 10 -1.7162 9.832392e+00 1.412617e+01 2.242594e+00 # DP
549 24 10 -1.7162 1.419885e+00 1.690057e+01 3.812139e+00 # DP
550 25 10 -1.7162 1.005387e+01 1.625373e+01 2.499644e+00 # DP
551 26 10 -1.7162 3.709781e+00 1.299060e+01 8.955110e-01 # DP
552 27 10 -1.7162 1.500903e+01 1.454719e+01 2.831419e+00 # DP
553 28 10 -1.7162 1.158087e+01 1.153234e+01 1.416163e+00 # DP
554 29 10 -1.7162 4.921444e+00 8.243304e+00 3.870311e+00 # DP
555 30 10 -1.7162 5.908439e+00 7.026095e+00 1.243689e+00 # DP
556 31 10 -1.7162 8.291104e+00 9.527431e+00 5.377695e+00 # DP
557 32 10 -1.7162 1.215846e+01 1.531114e+01 1.363853e+00 # DP
558 33 10 -1.7162 1.109958e+01 6.639972e+00 5.188007e+00 # DP
559 34 10 -1.7162 1.111258e+00 2.530844e+00 3.061089e+00 # DP
560 35 10 -1.7162 3.670291e+00 2.525347e+00 4.076022e+00 # DP
561 36 10 -1.7162 1.000239e+01 1.018359e+01 2.577648e+00 # DP
562 37 10 -1.7162 2.723141e+00 6.863847e+00 4.024653e-01 # DP
563 38 10 -1.7162 1.466305e+01 2.151139e-01 3.889011e+00 # DP
564 39 10 -1.7162 2.382593e+00 5.755426e+00 2.295830e+00 # DP
565 40 10 -1.7162 5.467393e+00 5.670150e+00 3.098266e+00 # DP
566 41 10 -1.7162 8.878862e+00 1.196475e+01 4.783466e+00 # DP
567 42 10 -1.7162 1.185341e+01 1.420792e+01 4.522625e+00 # DP
568 43 10 -1.7162 4.479929e+00 1.208167e+01 5.305841e+00 # DP
569 44 10 -1.7162 3.809227e+00 1.463226e+01 2.326280e+00 # DP
570 45 10 -1.7162 1.213093e+01 5.574331e+00 2.657799e+00 # DP
571 46 10 -1.7162 6.549365e+00 1.463392e+01 3.860345e+00 # DP
572 47 10 -1.7162 9.981061e-01 4.803295e-01 5.197593e+00 # DP
573 48 10 -1.7162 4.308879e+00 1.044306e+01 9.007598e-01 # DP
574 49 10 -1.7162 4.764583e+00 3.743337e+00 2.228731e+00 # DP
575 50 10 -1.7162 1.312734e+01 1.683792e+01 4.763670e+00 # DP
576 51 10 -1.7162 1.496857e+01 8.737590e+00 4.772669e+00 # DP
577 52 10 -1.7162 9.425555e+00 3.967891e+00 1.674294e+00 # DP
578 53 10 -1.7162 1.106401e+01 9.554730e+00 5.708679e+00 # DP
579 54 10 -1.7162 1.123997e+00 7.727116e+00 1.440149e+01 # DP
580 55 10 -1.7162 1.498517e+01 9.744371e+00 1.482183e+01 # DP
581 56 10 -1.7162 1.143565e+01 1.131698e+01 1.332387e+01 # DP
582 57 10 -1.7162 1.087329e+01 7.040660e+00 1.534678e+01 # DP
583 58 10 -1.7162 9.384379e+00 1.484455e+01 1.411410e+01 # DP
584 59 10 -1.7162 2.198925e+00 7.066094e+00 1.118228e+01 # DP
585 60 10 -1.7162 1.050784e+01 6.120455e+00 1.185271e+01 # DP
586 61 10 -1.7162 3.122583e+00 5.919406e-01 1.110956e+01 # DP
587 62 10 -1.7162 1.429589e+01 1.525723e+01 1.471237e+01 # DP
588 63 10 -1.7162 1.052665e+01 4.408104e+00 1.487602e+01 # DP
589 64 10 -1.7162 1.395692e+01 1.699200e+01 1.175600e+01 # DP
590 65 10 -1.7162 5.897106e-01 5.276108e+00 1.359855e+01 # DP
591 66 10 -1.7162 1.493192e+01 6.646466e+00 1.158442e+01 # DP
592 67 10 -1.7162 1.025178e+01 8.927188e+00 1.081555e+01 # DP
593 68 10 -1.7162 9.755498e-01 1.338539e+01 1.450580e+01 # DP
594 69 10 -1.7162 2.678351e+00 2.689569e+00 1.047631e+01 # DP
595 70 10 -1.7162 5.366626e+00 1.315317e+01 1.441592e+01 # DP
596 71 10 -1.7162 9.004061e+00 9.351955e+00 1.320348e+01 # DP
597 72 10 -1.7162 9.543816e-01 3.502451e+00 1.517531e+01 # DP
598 73 10 -1.7162 1.430974e+01 1.133370e+01 9.988233e+00 # DP
599 74 10 -1.7162 6.913952e-01 1.620015e+01 1.511473e+01 # DP
600 75 10 -1.7162 8.545025e+00 4.601842e+00 1.199280e+01 # DP
601 76 10 -1.7162 7.481336e+00 1.076716e+01 1.034758e+01 # DP
602 77 10 -1.7162 6.571245e+00 8.658447e+00 1.569842e+01 # DP
603 78 10 -1.7162 4.528882e-01 4.821280e+00 1.013002e+01 # DP
604 79 10 -1.7162 5.205261e+00 2.039407e+00 1.276839e+01 # DP
605 80 10 -1.7162 1.418095e+01 4.859917e+00 1.055941e+01 # DP
606 81 10 -1.7162 4.818150e+00 1.308117e+01 1.081258e+01 # DP
607 82 10 -1.7162 8.686470e-01 1.588593e+01 1.138177e+01 # DP
608 83 10 -1.7162 8.786133e+00 1.145572e+01 1.561467e+01 # DP
609 84 10 -1.7162 9.194325e+00 1.391619e+01 9.956534e+00 # DP
610 85 10 -1.7162 1.098813e+01 3.335344e+00 1.143452e+01 # DP
611 86 10 -1.7162 1.453857e+01 1.349188e+01 1.334487e+01 # DP
612 87 10 -1.7162 5.689616e+00 5.820077e+00 1.056760e+01 # DP
613 88 10 -1.7162 1.290043e+01 1.795740e+00 1.455671e+01 # DP
614 89 10 -1.7162 4.919803e+00 8.247470e+00 1.340716e+01 # DP
615 90 10 -1.7162 1.143264e+01 1.663286e+01 1.493034e+01 # DP
616 91 10 -1.7162 1.486014e+01 3.304190e-01 1.167029e+01 # DP
617 92 10 -1.7162 5.046508e+00 7.385023e-01 1.473904e+01 # DP
618 93 10 -1.7162 5.983524e+00 4.285560e+00 1.432328e+01 # DP
619 94 10 -1.7162 3.141331e+00 1.431653e+01 1.482119e+01 # DP
620 95 10 -1.7162 1.120039e+01 1.355392e+01 1.575931e+01 # DP
621 96 10 -1.7162 6.791063e+00 1.300613e+01 1.152447e+01 # DP
622 97 10 -1.7162 1.258875e+01 9.187824e+00 1.355858e+01 # DP
623 98 10 -1.7162 2.921267e+00 6.788459e+00 1.571152e+01 # DP
624 99 10 -1.7162 2.347893e-02 9.783694e+00 1.088590e+01 # DP
625 100 10 -1.7162 8.499686e+00 2.764239e+00 1.027329e+01 # DP
626 101 10 -1.7162 1.999701e+00 1.161457e+01 1.155767e+01 # DP
627 102 10 -1.7162 6.436686e-01 6.997463e-01 1.298029e+01 # DP
628 103 10 -1.7162 7.617813e+00 6.828910e+00 1.164262e+01 # DP
629 104 10 -1.7162 3.285818e+00 6.368914e+00 1.354622e+01 # DP
630 105 10 -1.7162 4.885693e+00 1.561969e+01 1.193488e+01 # DP
631 106 12 -2.2087 1.374212e+01 7.655043e+00 8.031221e+00 # DP
632 106 12 -2.2087 1.495164e+01 6.959173e+00 7.971449e+00 # DP
633 106 12 -2.2087 1.500641e+01 5.486733e+00 7.926347e+00 # DP
634 106 12 -2.2087 1.379686e+01 4.755552e+00 7.972465e+00 # DP
635 106 12 -2.2087 1.373152e+01 3.395163e+00 7.940012e+00 # DP
636 106 12 -2.2087 1.502872e+01 2.629344e+00 7.819169e+00 # DP
637 106 12 -2.2087 1.504086e+01 1.257880e+00 7.851951e+00 # DP
638 106 12 -2.2087 1.369153e+01 6.595404e-01 7.928371e+00 # DP
639 106 12 -2.2087 1.251303e+00 7.562576e+00 7.964693e+00 # DP
640 106 12 -2.2087 2.469560e+00 6.829131e+00 7.986101e+00 # DP
641 106 12 -2.2087 2.482567e+00 5.453381e+00 7.959623e+00 # DP
642 106 12 -2.2087 1.159508e+00 4.755128e+00 7.960335e+00 # DP
643 106 12 -2.2087 1.243332e+00 3.348928e+00 7.992630e+00 # DP
644 106 12 -2.2087 2.484237e+00 2.750077e+00 7.989448e+00 # DP
645 106 12 -2.2087 2.438747e+00 1.311264e+00 7.962903e+00 # DP
646 106 12 -2.2087 1.230993e+00 5.118892e-01 7.979979e+00 # DP
647 106 12 -2.2087 3.794013e+00 7.691501e+00 7.947962e+00 # DP
648 106 12 -2.2087 4.937891e+00 7.048406e+00 7.927606e+00 # DP
649 106 12 -2.2087 4.846715e+00 5.662417e+00 7.984775e+00 # DP
650 106 12 -2.2087 3.698743e+00 4.855761e+00 8.047536e+00 # DP
651 106 12 -2.2087 3.791998e+00 3.356657e+00 7.978926e+00 # DP
652 106 12 -2.2087 5.066456e+00 2.662206e+00 7.971730e+00 # DP
653 106 12 -2.2087 4.987629e+00 1.272992e+00 7.937719e+00 # DP
654 106 12 -2.2087 3.678325e+00 5.511652e-01 7.935972e+00 # DP
655 106 12 -2.2087 6.275615e+00 7.700900e+00 7.983105e+00 # DP
656 106 12 -2.2087 7.519442e+00 7.130096e+00 8.087717e+00 # DP
657 106 13 -1.7354 7.603608e+00 5.578479e+00 8.295156e+00 # DP
658 106 11 -2.4853 6.263110e+00 4.836375e+00 7.855659e+00 # DP
659 106 12 -2.2087 6.229973e+00 3.259235e+00 8.009973e+00 # DP
660 106 12 -2.2087 7.579682e+00 2.737622e+00 8.152211e+00 # DP
661 106 11 -2.4853 7.581147e+00 1.204139e+00 8.258171e+00 # DP
662 106 13 -1.7354 6.239931e+00 4.609543e-01 7.899809e+00 # DP
663 106 12 -2.2087 8.872547e+00 7.702955e+00 7.976370e+00 # DP
664 106 12 -2.2087 8.888711e+00 4.906049e+00 8.145379e+00 # DP
665 106 12 -2.2087 8.791968e+00 3.484050e+00 8.055364e+00 # DP
666 106 12 -2.2087 8.875113e+00 4.210301e-01 8.066908e+00 # DP
667 106 12 -2.2087 1.014387e+01 7.045156e+00 8.019442e+00 # DP
668 106 12 -2.2087 1.009296e+01 5.544922e+00 8.025833e+00 # DP
669 106 12 -2.2087 1.008687e+01 2.707466e+00 8.107965e+00 # DP
670 106 12 -2.2087 1.011500e+01 1.308486e+00 8.127403e+00 # DP
671 106 12 -2.2087 1.136103e+01 7.613044e+00 7.952191e+00 # DP
672 106 12 -2.2087 1.251560e+01 6.851719e+00 8.027477e+00 # DP
673 106 12 -2.2087 1.257769e+01 5.508930e+00 8.008057e+00 # DP
674 106 12 -2.2087 1.132015e+01 4.843531e+00 8.036196e+00 # DP
675 106 12 -2.2087 1.123344e+01 3.357801e+00 8.017788e+00 # DP
676 106 12 -2.2087 1.253688e+01 2.776726e+00 7.924711e+00 # DP
677 106 12 -2.2087 1.254477e+01 1.290934e+00 7.961980e+00 # DP
678 106 12 -2.2087 1.126347e+01 6.040170e-01 8.074182e+00 # DP
679 106 12 -2.2087 1.366429e+01 1.620899e+01 7.885467e+00 # DP
680 106 12 -2.2087 1.493688e+01 1.556077e+01 7.910481e+00 # DP
681 106 12 -2.2087 1.494145e+01 1.408952e+01 7.865082e+00 # DP
682 106 12 -2.2087 1.377684e+01 1.338904e+01 7.903045e+00 # DP
683 106 12 -2.2087 1.206105e+00 1.605777e+01 7.888485e+00 # DP
684 106 12 -2.2087 2.573747e+00 1.546435e+01 7.973611e+00 # DP
685 106 13 -1.7354 2.565556e+00 1.401743e+01 8.268259e+00 # DP
686 106 11 -2.4853 1.271366e+00 1.330843e+01 7.810099e+00 # DP
687 106 12 -2.2087 3.856131e+00 1.608014e+01 7.983846e+00 # DP
688 106 12 -2.2087 4.971083e+00 1.534354e+01 7.974378e+00 # DP
689 106 12 -2.2087 5.062951e+00 1.393128e+01 7.976603e+00 # DP
690 106 12 -2.2087 3.894856e+00 1.324466e+01 8.014149e+00 # DP
691 106 12 -2.2087 6.248014e+00 1.590943e+01 7.902651e+00 # DP
692 106 12 -2.2087 7.528565e+00 1.534790e+01 7.924762e+00 # DP
693 106 12 -2.2087 7.536018e+00 1.386927e+01 7.961670e+00 # DP
694 106 12 -2.2087 6.346110e+00 1.322603e+01 8.024247e+00 # DP
695 106 12 -2.2087 8.819782e+00 1.601854e+01 7.883422e+00 # DP
696 106 12 -2.2087 8.809332e+00 1.331377e+01 7.943026e+00 # DP
697 106 12 -2.2087 1.003467e+01 1.535122e+01 7.867502e+00 # DP
698 106 12 -2.2087 1.005315e+01 1.398906e+01 7.938753e+00 # DP
699 106 12 -2.2087 1.130532e+01 1.610672e+01 7.886160e+00 # DP
700 106 12 -2.2087 1.252388e+01 1.540873e+01 7.839414e+00 # DP
701 106 12 -2.2087 1.250253e+01 1.401701e+01 7.881805e+00 # DP
702 106 12 -2.2087 1.128498e+01 1.332681e+01 7.920159e+00 # DP
703 106 12 -2.2087 1.377780e+01 1.188917e+01 7.959981e+00 # DP
704 106 12 -2.2087 1.501862e+01 1.116493e+01 7.925104e+00 # DP
705 106 12 -2.2087 1.502281e+01 9.720447e+00 8.040341e+00 # DP
706 106 12 -2.2087 1.372558e+01 9.072573e+00 8.042281e+00 # DP
707 106 12 -2.2087 1.269553e+00 1.173390e+01 7.924376e+00 # DP
708 106 12 -2.2087 2.530852e+00 1.108278e+01 8.006602e+00 # DP
709 106 12 -2.2087 2.460374e+00 9.666515e+00 7.986141e+00 # DP
710 106 12 -2.2087 1.193969e+00 8.953667e+00 8.063293e+00 # DP
711 106 12 -2.2087 3.763358e+00 1.181001e+01 7.982160e+00 # DP
712 106 12 -2.2087 4.969057e+00 1.113068e+01 7.919608e+00 # DP
713 106 12 -2.2087 5.061955e+00 9.726885e+00 7.918789e+00 # DP
714 106 12 -2.2087 3.766329e+00 9.118458e+00 7.947307e+00 # DP
715 106 12 -2.2087 6.284591e+00 1.172538e+01 7.989676e+00 # DP
716 106 12 -2.2087 7.544880e+00 1.115591e+01 7.936977e+00 # DP
717 106 12 -2.2087 7.564672e+00 9.746511e+00 7.963455e+00 # DP
718 106 12 -2.2087 6.378294e+00 9.115307e+00 7.886801e+00 # DP
719 106 12 -2.2087 8.786671e+00 1.185732e+01 7.949900e+00 # DP
720 106 12 -2.2087 8.829946e+00 9.101553e+00 7.974142e+00 # DP
721 106 12 -2.2087 1.000189e+01 1.124702e+01 7.881673e+00 # DP
722 106 12 -2.2087 1.011271e+01 9.757822e+00 7.946429e+00 # DP
723 106 12 -2.2087 1.131030e+01 1.183617e+01 7.948265e+00 # DP
724 106 12 -2.2087 1.251369e+01 1.123204e+01 7.935511e+00 # DP
725 106 12 -2.2087 1.254480e+01 9.790761e+00 7.959464e+00 # DP
726 106 12 -2.2087 1.124976e+01 9.024825e+00 7.973255e+00 # DP
727 106 14 -1.7595 6.239396e+00 7.401313e-01 6.492453e+00 # DP
728 106 14 -1.7595 2.393085e+00 1.399492e+01 9.580609e+00 # DP
729 106 14 -1.7595 7.660498e+00 5.771878e+00 9.640022e+00 # DP

Bonds

1 1 1 2
2 1 1 3
3 2 1 4
4 1 5 6
5 1 5 7
6 2 5 8
7 1 9 10
8 1 9 11
9 2 9 12
10 1 13 14
11 1 13 15
12 2 13 16
13 1 17 18
14 1 17 19
15 2 17 20
16 1 21 22
17 1 21 23
18 2 21 24
19 1 25 26
20 1 25 27
21 2 25 28
22 1 29 30
23 1 29 31
24 2 29 32
25 1 33 34
26 1 33 35
27 2 33 36
28 1 37 38
29 1 37 39
30 2 37 40
31 1 41 42
32 1 41 43
33 2 41 44
34 1 45 46
35 1 45 47
36 2 45 48
37 1 49 50
38 1 49 51
39 2 49 52
40 1 53 54
41 1 53 55
42 2 53 56
43 1 57 58
44 1 57 59
45 2 57 60
46 1 61 62
47 1 61 63
48 2 61 64
49 1 65 66
50 1 65 67
51 2 65 68
52 1 69 70
53 1 69 71
54 2 69 72
55 1 73 74
56 1 73 75
57 2 73 76
58 1 77 78
59 1 77 79
60 2 77 80
61 1 81 82
62 1 81 83
63 2 81 84
64 1 85 86
65 1 85 87
66 2 85 88
67 1 89 90
68 1 89 91
69 2 89 92
70 1 93 94
71 1 93 95
72 2 93 96
73 1 97 98
74 1 97 99
75 2 97 100
76 1 101 102
77 1 101 103
78 2 101 104
79 1 105 106
80 1 105 107
81 2 105 108
82 1 109 110
83 1 109 111
84 2 109 112
85 1 113 114
86 1 113 115
87 2 113 116
88 1 117 118
89 1 117 119
90 2 117 120
91 1 121 122
92 1 121 123
93 2 121 124
94 1 125 126
95 1 125 127
96 2 125 128
97 1 129 130
98 1 129 131
99 2 129 132
100 1 133 134
101 1 133 135
102 2 133 136
103 1 137 138
104 1 137 139
105 2 137 140
106 1 141 142
107 1 141 143
108 2 141 144
109 1 145 146
110 1 145 147
111 2 145 148
112 1 149 150
113 1 149 151
114 2 149 152
115 1 153 154
116 1 153 155
117 2 153 156
118 1 157 158
119 1 157 159
120 2 157 160
121 1 161 162
122 1 161 163
123 2 161 164
124 1 165 166
125 1 165 167
126 2 165 168
127 1 169 170
128 1 169 171
129 2 169 172
130 1 173 174
131 1 173 175
132 2 173 176
133 1 177 178
134 1 177 179
135 2 177 180
136 1 181 182
137 1 181 183
138 2 181 184
139 1 185 186
140 1 185 187
141 2 185 188
142 1 189 190
143 1 189 191
144 2 189 192
145 1 193 194
146 1 193 195
147 2 193 196
148 1 197 198
149 1 197 199
150 2 197 200
151 1 201 202
152 1 201 203
153 2 201 204
154 1 205 206
155 1 205 207
156 2 205 208
157 1 209 210
158 1 209 211
159 2 209 212
160 1 213 214
161 1 213 215
162 2 213 216
163 1 217 218
164 1 217 219
165 2 217 220
166 1 221 222
167 1 221 223
168 2 221 224
169 1 225 226
170 1 225 227
171 2 225 228
172 1 229 230
173 1 229 231
174 2 229 232
175 1 233 234
176 1 233 235
177 2 233 236
178 1 237 238
179 1 237 239
180 2 237 240
181 1 241 242
182 1 241 243
183 2 241 244
184 1 245 246
185 1 245 247
186 2 245 248
187 1 249 250
188 1 249 251
189 2 249 252
190 1 253 254
191 1 253 255
192 2 253 256
193 1 257 258
194 1 257 259
195 2 257 260
196 1 261 262
197 1 261 263
198 2 261 264
199 1 265 266
200 1 265 267
201 2 265 268
202 1 269 270
203 1 269 271
204 2 269 272
205 1 273 274
206 1 273 275
207 2 273 276
208 1 277 278
209 1 277 279
210 2 277 280
211 1 281 282
212 1 281 283
213 2 281 284
214 1 285 286
215 1 285 287
216 2 285 288
217 1 289 290
218 1 289 291
219 2 289 292
220 1 293 294
221 1 293 295
222 2 293 296
223 1 297 298
224 1 297 299
225 2 297 300
226 1 301 302
227 1 301 303
228 2 301 304
229 1 305 306
230 1 305 307
231 2 305 308
232 1 309 310
233 1 309 311
234 2 309 312
235 1 313 314
236 1 313 315
237 2 313 316
238 1 317 318
239 1 317 319
240 2 317 320
241 1 321 322
242 1 321 323
243 2 321 324
244 1 325 326
245 1 325 327
246 2 325 328
247 1 329 330
248 1 329 331
249 2 329 332
250 1 333 334
251 1 333 335
252 2 333 336
253 1 337 338
254 1 337 339
255 2 337 340
256 1 341 342
257 1 341 343
258 2 341 344
259 1 345 346
260 1 345 347
261 2 345 348
262 1 349 350
263 1 349 351
264 2 349 352
265 1 353 354
266 1 353 355
267 2 353 356
268 1 357 358
269 1 357 359
270 2 357 360
271 1 361 362
272 1 361 363
273 2 361 364
274 1 365 366
275 1 365 367
276 2 365 368
277 1 369 370
278 1 369 371
279 2 369 372
280 1 373 374
281 1 373 375
282 2 373 376
283 1 377 378
284 1 377 379
285 2 377 380
286 1 381 382
287 1 381 383
288 2 381 384
289 1 385 386
290 1 385 387
291 2 385 388
292 1 389 390
293 1 389 391
294 2 389 392
295 1 393 394
296 1 393 395
297 2 393 396
298 1 397 398
299 1 397 399
300 2 397 400
301 1 401 402
302 1 401 403
303 2 401 404
304 1 405 406
305 1 405 407
306 2 405 408
307 1 409 410
308 1 409 411
309 2 409 412
310 1 413 414
311 1 413 415
312 2 413 416
313 1 417 418
314 1 417 419
315 2 417 420
316 3 421 422
317 3 422 423
318 3 422 429
319 3 423 432
320 3 423 424
321 3 424 425
322 3 425 426
323 3 426 433
324 3 432 433
325 3 426 427
326 3 427 436
327 3 427 428
328 3 436 473
329 3 470 473
330 3 428 469
331 3 469 470
332 3 470 471
333 4 471 476
334 5 476 522
335 4 476 497
336 3 471 472
337 3 472 493
338 3 493 494
339 3 494 497
340 3 494 495
341 3 495 496
342 3 495 500
343 3 499 500
344 3 498 499
345 3 497 498
346 6 475 476
347 8 475 520
348 9 520 521
349 7 474 475
350 3 473 474
351 3 435 436
352 3 434 435
353 3 433 434
354 3 431 432
355 3 430 431
356 3 430 437
357 3 437 438
358 3 438 439
359 3 439 440
360 3 431 440
361 3 440 441
362 3 434 441
363 3 441 442
364 3 442 443
365 3 443 444
366 3 435 444
367 3 444 477
368 3 474 477
369 3 477 478
370 3 478 479
371 3 479 480
372 7 475 480
373 3 480 501
374 3 501 502
375 3 498 501
376 3 499 504
377 3 503 504
378 3 502 503
379 3 503 508
380 3 507 508
381 3 507 510
382 3 506 507
383 3 505 506
384 3 502 505
385 3 506 509
386 3 486 509
387 3 483 486
388 3 483 484
389 3 484 505
390 3 482 483
391 3 482 485
392 3 456 485
393 4 451 456
394 5 451 519
395 6 451 452
396 8 452 517
397 9 517 518
398 7 452 481
399 3 478 481
400 3 481 482
401 3 479 484
402 4 450 451
403 3 449 450
404 3 442 449
405 7 443 452
406 3 450 455
407 3 454 455
408 7 447 454
409 8 447 523
410 9 523 524
411 6 447 448
412 4 448 449
413 5 448 525
414 4 439 448
415 3 438 445
416 3 445 446
417 7 446 447
418 3 446 453
419 3 453 457
420 3 429 430
421 3 457 461
422 3 461 462
423 3 462 463
424 3 463 464
425 3 458 464
426 3 454 458
427 3 455 459
428 3 459 465
429 3 465 466
430 3 466 467
431 3 467 468
432 3 460 468
433 3 459 460
434 3 456 460
435 3 457 458
436 3 485 487
437 3 487 489
438 3 468 489
439 3 489 490
440 3 464 465
441 3 487 488
442 3 488 492
443 3 491 492
444 3 490 491
445 3 486 488
446 3 492 513
447 3 513 514
448 3 514 515
449 3 515 516
450 3 512 516
451 3 510 512
452 3 511 512
453 3 511 513
454 3 509 511
455 3 421 462
456 3 424 463
457 3 425 466
458 3 428 467
459 3 469 490
460 3 472 491
461 3 493 514
462 3 496 515
463 3 421 496
464 3 429 500
465 3 437 504
466 3 445 508
467 3 453 510
468 3 461 516
469 10 1 526 # Ow DC-DP
470 10 5 527 # Ow DC-DP
471 10 9 528 # Ow DC-DP
472 10 13 529 # Ow DC-DP
473 10 17 530 # Ow DC-DP
474 10 21 531 # Ow DC-DP
475 10 25 532 # Ow DC-DP
476 10 29 533 # Ow DC-DP
477 10 33 534 # Ow DC-DP
478 10 37 535 # Ow DC-DP
479 10 41 536 # Ow DC-DP
480 10 45 537 # Ow DC-DP
481 10 49 538 # Ow DC-DP
482 10 53 539 # Ow DC-DP
483 10 57 540 # Ow DC-DP
484 10 61 541 # Ow DC-DP
485 10 65 542 # Ow DC-DP
486 10 69 543 # Ow DC-DP
487 10 73 544 # Ow DC-DP
488 10 77 545 # Ow DC-DP
489 10 81 546 # Ow DC-DP
490 10 85 547 # Ow DC-DP
491 10 89 548 # Ow DC-DP
492 10 93 549 # Ow DC-DP
493 10 97 550 # Ow DC-DP
494 10 101 551 # Ow DC-DP
495 10 105 552 # Ow DC-DP
496 10 109 553 # Ow DC-DP
497 10 113 554 # Ow DC-DP
498 10 117 555 # Ow DC-DP
499 10 121 556 # Ow DC-DP
500 10 125 557 # Ow DC-DP
501 10 129 558 # Ow DC-DP
502 10 133 559 # Ow DC-DP
503 10 137 560 # Ow DC-DP
504 10 141 561 # Ow DC-DP
505 10 145 562 # Ow DC-DP
506 10 149 563 # Ow DC-DP
507 10 153 564 # Ow DC-DP
508 10 157 565 # Ow DC-DP
509 10 161 566 # Ow DC-DP
510 10 165 567 # Ow DC-DP
511 10 169 568 # Ow DC-DP
512 10 173 569 # Ow DC-DP
513 10 177 570 # Ow DC-DP
514 10 181 571 # Ow DC-DP
515 10 185 572 # Ow DC-DP
516 10 189 573 # Ow DC-DP
517 10 193 574 # Ow DC-DP
518 10 197 575 # Ow DC-DP
519 10 201 576 # Ow DC-DP
520 10 205 577 # Ow DC-DP
521 10 209 578 # Ow DC-DP
522 10 213 579 # Ow DC-DP
523 10 217 580 # Ow DC-DP
524 10 221 581 # Ow DC-DP
525 10 225 582 # Ow DC-DP
526 10 229 583 # Ow DC-DP
527 10 233 584 # Ow DC-DP
528 10 237 585 # Ow DC-DP
529 10 241 586 # Ow DC-DP
530 10 245 587 # Ow DC-DP
531 10 249 588 # Ow DC-DP
532 10 253 589 # Ow DC-DP
533 10 257 590 # Ow DC-DP
534 10 261 591 # Ow DC-DP
535 10 265 592 # Ow DC-DP
536 10 269 593 # Ow DC-DP
537 10 273 594 # Ow DC-DP
538 10 277 595 # Ow DC-DP
539 10 281 596 # Ow DC-DP
540 10 285 597 # Ow DC-DP
541 10 289 598 # Ow DC-DP
542 10 293 599 # Ow DC-DP
543 10 297 600 # Ow DC-DP
544 10 301 601 # Ow DC-DP
545 10 305 602 # Ow DC-DP
546 10 309 603 # Ow DC-DP
547 10 313 604 # Ow DC-DP
548 10 317 605 # Ow DC-DP
549 10 321 606 # Ow DC-DP
550 10 325 607 # Ow DC-DP
551 10 329 608 # Ow DC-DP
552 10 333 609 # Ow DC-DP
553 10 337 610 # Ow DC-DP
554 10 341 611 # Ow DC-DP
555 10 345 612 # Ow DC-DP
556 10 349 613 # Ow DC-DP
557 10 353 614 # Ow DC-DP
558 10 357 615 # Ow DC-DP
559 10 361 616 # Ow DC-DP
560 10 365 617 # Ow DC-DP
561 10 369 618 # Ow DC-DP
562 10 373 619 # Ow DC-DP
563 10 377 620 # Ow DC-DP
564 10 381 621 # Ow DC-DP
565 10 385 622 # Ow DC-DP
566 10 389 623 # Ow DC-DP
567 10 393 624 # Ow DC-DP
568 10 397 625 # Ow DC-DP
569 10 401 626 # Ow DC-DP
570 10 405 627 # Ow DC-DP
571 10 409 628 # Ow DC-DP
572 10 413 629 # Ow DC-DP
573 10 417 630 # Ow DC-DP
574 12 421 631 # Sp2C DC-DP
575 12 422 632 # Sp2C DC-DP
576 12 423 633 # Sp2C DC-DP
577 12 424 634 # Sp2C DC-DP
578 12 425 635 # Sp2C DC-DP
579 12 426 636 # Sp2C DC-DP
580 12 427 637 # Sp2C DC-DP
581 12 428 638 # Sp2C DC-DP
582 12 429 639 # Sp2C DC-DP
583 12 430 640 # Sp2C DC-DP
584 12 431 641 # Sp2C DC-DP
585 12 432 642 # Sp2C DC-DP
586 12 433 643 # Sp2C DC-DP
587 12 434 644 # Sp2C DC-DP
588 12 435 645 # Sp2C DC-DP
589 12 436 646 # Sp2C DC-DP
590 12 437 647 # Sp2C DC-DP
591 12 438 648 # Sp2C DC-DP
592 12 439 649 # Sp2C DC-DP
593 12 440 650 # Sp2C DC-DP
594 12 441 651 # Sp2C DC-DP
595 12 442 652 # Sp2C DC-DP
596 12 443 653 # Sp2C DC-DP
597 12 444 654 # Sp2C DC-DP
598 12 445 655 # Sp2C DC-DP
599 12 446 656 # Sp2C DC-DP
600 13 447 657 # Sp3CO DC-DP
601 11 448 658 # Sp3CH DC-DP
602 12 449 659 # Sp2C DC-DP
603 12 450 660 # Sp2C DC-DP
604 11 451 661 # Sp3CH DC-DP
605 13 452 662 # Sp3CO DC-DP
606 12 453 663 # Sp2C DC-DP
607 12 454 664 # Sp2C DC-DP
608 12 455 665 # Sp2C DC-DP
609 12 456 666 # Sp2C DC-DP
610 12 457 667 # Sp2C DC-DP
611 12 458 668 # Sp2C DC-DP
612 12 459 669 # Sp2C DC-DP
613 12 460 670 # Sp2C DC-DP
614 12 461 671 # Sp2C DC-DP
615 12 462 672 # Sp2C DC-DP
616 12 463 673 # Sp2C DC-DP
617 12 464 674 # Sp2C DC-DP
618 12 465 675 # Sp2C DC-DP
619 12 466 676 # Sp2C DC-DP
620 12 467 677 # Sp2C DC-DP
621 12 468 678 # Sp2C DC-DP
622 12 469 679 # Sp2C DC-DP
623 12 470 680 # Sp2C DC-DP
624 12 471 681 # Sp2C DC-DP
625 12 472 682 # Sp2C DC-DP
626 12 473 683 # Sp2C DC-DP
627 12 474 684 # Sp2C DC-DP
628 13 475 685 # Sp3CO DC-DP
629 11 476 686 # Sp3CH DC-DP
630 12 477 687 # Sp2C DC-DP
631 12 478 688 # Sp2C DC-DP
632 12 479 689 # Sp2C DC-DP
633 12 480 690 # Sp2C DC-DP
634 12 481 691 # Sp2C DC-DP
635 12 482 692 # Sp2C DC-DP
636 12 483 693 # Sp2C DC-DP
637 12 484 694 # Sp2C DC-DP
638 12 485 695 # Sp2C DC-DP
639 12 486 696 # Sp2C DC-DP
640 12 487 697 # Sp2C DC-DP
641 12 488 698 # Sp2C DC-DP
642 12 489 699 # Sp2C DC-DP
643 12 490 700 # Sp2C DC-DP
644 12 491 701 # Sp2C DC-DP
645 12 492 702 # Sp2C DC-DP
646 12 493 703 # Sp2C DC-DP
647 12 494 704 # Sp2C DC-DP
648 12 495 705 # Sp2C DC-DP
649 12 496 706 # Sp2C DC-DP
650 12 497 707 # Sp2C DC-DP
651 12 498 708 # Sp2C DC-DP
652 12 499 709 # Sp2C DC-DP
653 12 500 710 # Sp2C DC-DP
654 12 501 711 # Sp2C DC-DP
655 12 502 712 # Sp2C DC-DP
656 12 503 713 # Sp2C DC-DP
657 12 504 714 # Sp2C DC-DP
658 12 505 715 # Sp2C DC-DP
659 12 506 716 # Sp2C DC-DP
660 12 507 717 # Sp2C DC-DP
661 12 508 718 # Sp2C DC-DP
662 12 509 719 # Sp2C DC-DP
663 12 510 720 # Sp2C DC-DP
664 12 511 721 # Sp2C DC-DP
665 12 512 722 # Sp2C DC-DP
666 12 513 723 # Sp2C DC-DP
667 12 514 724 # Sp2C DC-DP
668 12 515 725 # Sp2C DC-DP
669 12 516 726 # Sp2C DC-DP
670 14 517 727 # OH DC-DP
671 14 520 728 # OH DC-DP
672 14 523 729 # OH DC-DP

Angles

1 1 2 1 3
2 1 6 5 7
3 1 10 9 11
4 1 14 13 15
5 1 18 17 19
6 1 22 21 23
7 1 26 25 27
8 1 30 29 31
9 1 34 33 35
10 1 38 37 39
11 1 42 41 43
12 1 46 45 47
13 1 50 49 51
14 1 54 53 55
15 1 58 57 59
16 1 62 61 63
17 1 66 65 67
18 1 70 69 71
19 1 74 73 75
20 1 78 77 79
21 1 82 81 83
22 1 86 85 87
23 1 90 89 91
24 1 94 93 95
25 1 98 97 99
26 1 102 101 103
27 1 106 105 107
28 1 110 109 111
29 1 114 113 115
30 1 118 117 119
31 1 122 121 123
32 1 126 125 127
33 1 130 129 131
34 1 134 133 135
35 1 138 137 139
36 1 142 141 143
37 1 146 145 147
38 1 150 149 151
39 1 154 153 155
40 1 158 157 159
41 1 162 161 163
42 1 166 165 167
43 1 170 169 171
44 1 174 173 175
45 1 178 177 179
46 1 182 181 183
47 1 186 185 187
48 1 190 189 191
49 1 194 193 195
50 1 198 197 199
51 1 202 201 203
52 1 206 205 207
53 1 210 209 211
54 1 214 213 215
55 1 218 217 219
56 1 222 221 223
57 1 226 225 227
58 1 230 229 231
59 1 234 233 235
60 1 238 237 239
61 1 242 241 243
62 1 246 245 247
63 1 250 249 251
64 1 254 253 255
65 1 258 257 259
66 1 262 261 263
67 1 266 265 267
68 1 270 269 271
69 1 274 273 275
70 1 278 277 279
71 1 282 281 283
72 1 286 285 287
73 1 290 289 291
74 1 294 293 295
75 1 298 297 299
76 1 302 301 303
77 1 306 305 307
78 1 310 309 311
79 1 314 313 315
80 1 318 317 319
81 1 322 321 323
82 1 326 325 327
83 1 330 329 331
84 1 334 333 335
85 1 338 337 339
86 1 342 341 343
87 1 346 345 347
88 1 350 349 351
89 1 354 353 355
90 1 358 357 359
91 1 362 361 363
92 1 366 365 367
93 1 370 369 371
94 1 374 373 375
95 1 378 377 379
96 1 382 381 383
97 1 386 385 387
98 1 390 389 391
99 1 394 393 395
100 1 398 397 399
101 1 402 401 403
102 1 406 405 407
103 1 410 409 411
104 1 414 413 415
105 1 418 417 419
106 9 422 421 462
107 9 422 421 496
108 9 462 421 496
109 9 421 422 423
110 9 422 423 424
111 9 423 425 424
112 9 425 424 463
113 9 423 424 463
114 9 424 425 426
115 9 426 425 466
116 9 424 425 466
117 9 425 426 427
118 9 426 427 428
119 9 427 428 467
120 9 430 429 500
121 9 431 430 437
122 9 429 430 431
123 9 429 430 437
124 9 430 431 432
125 9 432 431 440
126 9 430 431 440
127 9 431 432 433
128 9 432 433 434
129 9 433 434 441
130 9 433 434 435
131 9 435 434 441
132 9 436 435 444
133 9 434 435 436
134 9 434 435 444
135 9 438 437 504
136 9 430 437 438
137 9 430 437 504
138 9 439 438 445
139 9 437 438 439
140 9 437 438 445
141 7 438 439 448
142 7 440 439 448
143 9 438 439 440
144 9 439 440 441
145 9 431 440 439
146 9 431 440 441
147 9 434 441 442
148 9 440 441 442
149 9 434 441 440
150 9 441 442 443
151 9 443 442 449
152 9 441 442 449
153 8 442 443 452
154 8 444 443 452
155 9 442 443 444
156 9 435 444 443
157 9 438 445 508
158 9 446 445 508
159 9 438 445 446
160 9 445 446 453
161 8 445 446 447
162 8 447 446 453
163 6 446 447 448
164 6 448 447 454
165 5 448 447 523
166 4 446 447 454
167 5 446 447 523
168 5 454 447 523
169 3 439 448 525
170 3 449 448 525
171 5 447 448 525
172 4 439 448 449
173 6 439 448 447
174 6 447 448 449
175 7 442 449 448
176 7 448 449 450
177 9 442 449 450
178 9 449 450 455
179 7 449 450 451
180 7 451 450 455
181 6 452 451 456
182 6 450 451 452
183 5 452 451 519
184 4 450 451 456
185 3 456 451 519
186 3 450 451 519
187 3 443 463 517
188 5 451 452 517
189 6 443 452 451
190 9 457 453 510
191 9 446 453 510
192 9 446 453 447
193 9 455 454 458
194 8 447 454 458
195 8 447 454 455
196 9 450 455 459
197 9 454 455 459
198 9 450 455 454
199 7 451 456 460
200 9 453 457 461
201 9 453 457 458
202 9 458 457 461
203 9 457 458 464
204 9 454 458 464
205 9 454 458 457
206 9 455 459 465
207 9 460 459 465
208 9 455 459 460
209 9 459 460 468
210 9 456 460 468
211 9 456 460 459
212 9 462 461 516
213 9 457 461 516
214 9 457 461 462
215 9 461 462 463
216 9 421 462 463
217 9 421 462 461
218 9 424 463 464
219 9 424 463 462
220 9 462 463 464
221 9 458 464 463
222 9 463 464 465
223 9 458 464 465
224 9 464 465 466
225 9 459 465 466
226 9 459 465 464
227 9 425 466 467
228 9 425 466 465
229 9 465 466 467
230 9 428 467 466
231 9 428 467 468
232 9 466 467 468
233 9 460 468 467
234 9 470 469 490
235 9 469 470 471
236 9 470 471 472
237 9 471 472 491
238 9 491 472 493
239 9 471 472 493
240 9 473 474 477
241 8 473 474 475
242 8 475 474 477
243 6 474 475 476
244 6 476 475 480
245 5 476 475 520
246 4 474 475 480
247 3 474 475 520
248 3 480 475 520
249 3 497 476 522
250 5 475 476 522
251 6 475 476 497
252 9 474 477 478
253 9 475 478 481
254 9 479 478 481
255 9 477 478 479
256 9 478 479 484
257 9 478 479 480
258 9 480 479 484
259 9 479 480 501
260 8 475 480 479
261 8 475 480 501
262 9 478 481 482
263 9 481 482 485
264 9 481 482 483
265 9 483 482 485
266 9 482 483 486
267 9 484 483 486
268 9 482 483 484
269 9 483 484 505
270 9 479 484 483
271 9 479 484 505
272 9 482 485 487
273 9 488 486 509
274 9 483 486 509
275 9 483 486 488
276 9 488 487 489
277 9 485 487 489
278 9 485 487 488
279 9 487 488 492
280 9 486 488 492
281 9 486 488 487
282 9 487 489 490
283 9 469 490 491
284 9 469 490 489
285 9 489 490 491
286 9 490 491 492
287 9 472 491 492
288 9 472 491 490
289 9 488 492 491
290 9 491 492 513
291 9 488 492 513
292 9 472 493 494
293 9 472 493 514
294 9 494 493 514
295 9 493 494 495
296 9 494 495 496
297 9 421 496 515
298 9 421 496 495
299 9 495 496 515
300 7 476 497 498
301 9 497 498 499
302 9 497 498 501
303 9 499 498 501
304 9 498 499 504
305 9 500 499 504
306 9 498 499 500
307 9 429 500 499
308 9 498 501 502
309 9 480 501 502
310 9 480 501 498
311 9 503 502 505
312 9 501 502 503
313 9 501 502 505
314 9 504 503 508
315 9 502 503 508
316 9 502 503 504
317 9 437 504 503
318 9 499 504 503
319 9 437 504 499
320 9 502 505 506
321 9 484 505 506
322 9 484 505 502
323 9 507 506 509
324 9 505 506 507
325 9 505 506 509
326 9 506 507 508
327 9 508 507 510
328 9 506 507 510
329 9 503 508 507
330 9 445 508 503
331 9 445 508 507
332 9 506 509 511
333 9 486 509 506
334 9 486 509 511
335 9 507 510 512
336 9 453 510 507
337 9 453 510 512
338 9 509 511 512
339 9 512 511 513
340 9 509 511 513
341 9 510 512 511
342 9 511 512 516
343 9 510 512 516
344 9 492 513 511
345 9 492 513 514
346 9 511 513 514
347 9 493 514 513
348 9 513 514 515
349 9 493 514 515
350 9 514 515 516
351 9 496 515 516
352 9 496 515 514
353 9 461 516 512
354 9 512 516 515
355 9 461 516 515
356 2 452 517 518
357 2 475 520 521
358 2 447 523 524

Dihedrals

1 1 439 448 449 450
2 1 439 448 449 442
3 1 438 439 448 449
4 1 440 439 448 449
5 1 450 451 456 485
6 1 450 451 456 460
7 1 449 450 451 456
8 1 455 450 451 456
9 1 471 476 497 494
10 1 471 476 497 498
11 1 470 471 476 497
12 1 472 471 476 497
13 1 447 448 449 450
14 1 442 449 448 447
15 1 438 439 448 447
16 1 440 439 448 447
17 1 452 451 456 485
18 1 452 451 456 460
19 1 449 450 451 452
20 1 452 451 450 455
21 1 470 471 476 475
22 1 472 471 476 475
23 1 475 476 497 494
24 1 475 476 497 498
25 2 485 456 451 519
26 2 460 456 451 519
27 2 449 450 451 519
28 2 455 450 451 519
29 2 470 471 476 522
30 2 472 471 476 522
31 2 494 497 476 522
32 2 498 497 476 522
33 2 450 449 448 525
34 2 442 449 448 525
35 2 438 439 448 525
36 2 440 439 448 525
37 3 421 422 423 432
38 3 421 422 423 424
39 3 421 422 429 430
40 3 421 422 429 500
41 3 421 462 461 457
42 3 421 462 461 516
43 3 421 462 463 464
44 3 421 462 463 424
45 3 421 496 495 494
46 3 421 496 495 500
47 3 421 496 515 514
48 3 421 496 515 516
49 3 422 421 462 461
50 3 422 421 462 463
51 3 422 421 496 495
52 3 422 421 496 515
53 3 422 423 432 433
54 3 422 423 432 431
55 3 422 423 424 425
56 3 422 423 424 463
57 3 422 429 430 431
58 3 422 429 430 437
59 3 422 429 500 495
60 3 422 429 500 499
61 3 423 422 421 462
62 3 423 422 421 496
63 3 423 422 429 430
64 3 423 422 429 500
65 3 423 432 433 426
66 3 423 432 433 434
67 3 423 432 431 430
68 3 423 432 431 440
69 3 423 424 425 426
70 3 423 424 425 466
71 3 423 424 463 462
72 3 423 424 463 464
73 3 424 423 422 429
74 3 424 423 432 433
75 3 424 423 432 431
76 3 424 425 426 433
77 3 424 425 426 427
78 3 424 425 466 465
79 3 424 425 466 467
80 3 424 463 462 461
81 3 424 463 464 458
82 3 424 463 464 465
83 3 425 424 423 432
84 3 425 424 463 462
85 3 425 424 463 464
86 3 425 426 433 432
87 3 425 426 433 434
88 3 425 426 427 436
89 3 425 426 427 428
90 3 425 466 465 459
91 3 425 466 465 464
92 3 425 466 467 468
93 3 425 466 467 428
94 3 426 425 424 463
95 3 426 425 466 465
96 3 426 425 466 467
97 3 426 433 432 431
98 3 426 433 434 435
99 3 426 433 434 441
100 3 426 427 436 473
101 3 426 427 436 435
102 3 426 427 428 469
103 3 426 427 428 467
104 3 427 426 425 466
105 3 427 426 433 432
106 3 427 426 433 434
107 3 427 436 473 470
108 3 427 436 473 474
109 3 427 436 435 434
110 3 427 436 435 444
111 3 427 428 469 470
112 3 427 428 469 490
113 3 427 428 467 466
114 3 427 428 467 468
115 3 428 427 426 433
116 3 428 427 436 473
117 3 428 427 436 435
118 3 428 469 470 473
119 3 428 469 470 471
120 3 428 469 490 489
121 3 428 469 490 491
122 3 428 467 466 465
123 3 428 467 468 460
124 3 428 467 468 489
125 3 429 422 421 462
126 3 429 422 421 496
127 3 429 422 423 432
128 3 429 430 431 432
129 3 429 430 431 440
130 3 429 430 437 438
131 3 429 430 437 504
132 3 429 500 495 494
133 3 429 500 495 496
134 3 429 500 499 498
135 3 429 500 499 504
136 3 430 431 432 433
137 3 430 431 440 439
138 3 430 431 440 441
139 3 430 437 438 439
140 3 430 437 438 445
141 3 430 437 504 499
142 3 430 437 504 503
143 3 430 429 500 495
144 3 430 429 500 499
145 3 431 432 433 434
146 3 431 430 437 438
147 3 431 430 437 504
148 3 431 430 429 500
149 3 431 440 439 438
150 3 431 440 441 434
151 3 431 440 441 442
152 3 432 423 424 463
153 3 432 433 434 435
154 3 432 433 434 441
155 3 432 431 430 437
156 3 432 431 440 439
157 3 432 431 440 441
158 3 433 426 425 466
159 3 433 426 427 436
160 3 433 432 431 440
161 3 433 434 435 436
162 3 433 434 435 444
163 3 433 434 441 440
164 3 433 434 441 442
165 3 434 435 436 473
166 3 434 435 444 443
167 3 434 435 444 477
168 3 434 441 440 439
169 3 434 441 442 443
170 3 434 441 442 449
171 3 435 436 473 470
172 3 435 436 473 474
173 3 435 434 441 440
174 3 435 434 441 442
175 3 435 444 443 442
176 3 435 444 477 474
177 3 435 444 477 478
178 3 436 427 428 469
179 3 436 427 428 467
180 3 436 473 470 469
181 3 436 473 470 471
182 3 436 473 474 477
183 3 436 435 434 441
184 3 436 435 444 443
185 3 436 435 444 477
186 3 437 430 431 440
187 3 437 430 429 500
188 3 437 438 439 440
189 3 437 438 445 446
190 3 437 438 445 508
191 3 437 504 499 500
192 3 437 504 499 498
193 3 437 504 503 502
194 3 437 504 503 508
195 3 438 437 504 499
196 3 438 437 504 503
197 3 438 439 440 441
198 3 438 445 446 453
199 3 438 445 508 503
200 3 438 445 508 507
201 3 439 438 437 504
202 3 439 438 445 446
203 3 439 438 445 508
204 3 439 440 441 442
205 3 440 439 438 445
206 3 440 441 442 443
207 3 440 441 442 449
208 3 441 434 435 444
209 3 441 442 443 444
210 3 441 442 449 450
211 3 442 443 444 477
212 3 442 449 450 455
213 3 443 442 449 450
214 3 443 444 477 474
215 3 443 444 477 478
216 3 444 443 442 449
217 3 444 435 436 473
218 3 444 477 474 473
219 3 444 477 478 479
220 3 444 477 478 481
221 3 445 438 437 504
222 3 445 446 453 457
223 3 445 446 453 510
224 3 445 508 503 504
225 3 445 508 503 502
226 3 445 508 507 510
227 3 445 508 507 506
228 3 446 445 508 503
229 3 446 445 508 507
230 3 446 453 457 461
231 3 446 453 457 458
232 3 446 453 510 507
233 3 446 453 510 512
234 3 449 450 455 454
235 3 449 450 455 459
236 3 450 455 454 458
237 3 450 455 459 465
238 3 450 455 459 460
239 3 453 446 445 508
240 3 453 457 461 462
241 3 453 457 461 516
242 3 453 457 458 464
243 3 453 457 458 454
244 3 453 510 507 508
245 3 453 510 507 506
246 3 453 510 512 516
247 3 453 510 512 511
248 3 454 455 459 465
249 3 454 455 459 460
250 3 454 458 464 463
251 3 454 458 464 465
252 3 454 458 457 461
253 3 455 454 458 464
254 3 455 454 458 457
255 3 455 459 465 466
256 3 455 459 465 464
257 3 455 459 460 468
258 3 455 459 460 456
259 3 456 485 482 483
260 3 456 485 482 481
261 3 456 485 487 489
262 3 456 485 487 488
263 3 456 460 468 467
264 3 456 460 468 489
265 3 456 460 459 465
266 3 457 453 510 507
267 3 457 453 510 512
268 3 457 461 462 463
269 3 457 461 516 515
270 3 457 461 516 512
271 3 457 458 464 463
272 3 457 458 464 465
273 3 458 464 463 462
274 3 458 464 465 459
275 3 458 464 465 466
276 3 458 454 455 459
277 3 458 457 453 510
278 3 458 457 461 462
279 3 458 457 461 516
280 3 459 465 466 467
281 3 459 465 464 463
282 3 459 460 468 467
283 3 459 460 468 489
284 3 459 460 456 485
285 3 460 468 467 466
286 3 460 468 489 487
287 3 460 468 489 490
288 3 460 459 465 466
289 3 460 459 465 464
290 3 460 456 485 482
291 3 460 456 485 487
292 3 461 457 453 510
293 3 461 457 458 464
294 3 461 462 463 464
295 3 461 462 421 496
296 3 461 516 515 514
297 3 461 516 515 496
298 3 461 516 512 510
299 3 461 516 512 511
300 3 462 461 516 515
301 3 462 461 516 512
302 3 462 463 464 465
303 3 462 421 496 495
304 3 462 421 496 515
305 3 463 462 461 516
306 3 463 462 421 496
307 3 463 464 465 466
308 3 463 424 425 466
309 3 464 465 466 467
310 3 465 459 460 468
311 3 465 466 467 468
312 3 466 467 468 489
313 3 466 467 428 469
314 3 467 468 489 487
315 3 467 468 489 490
316 3 467 428 469 470
317 3 467 428 469 490
318 3 468 467 428 469
319 3 468 460 456 485
320 3 468 489 487 485
321 3 468 489 487 488
322 3 468 489 490 491
323 3 468 489 490 469
324 3 469 470 473 474
325 3 469 470 471 472
326 3 469 490 489 487
327 3 469 490 491 492
328 3 469 490 491 472
329 3 470 473 474 477
330 3 470 469 490 489
331 3 470 469 490 491
332 3 470 471 472 493
333 3 470 471 472 491
334 3 471 470 473 474
335 3 471 470 469 490
336 3 471 472 493 494
337 3 471 472 493 514
338 3 471 472 491 492
339 3 471 472 491 490
340 3 472 471 470 473
341 3 472 493 494 497
342 3 472 493 494 495
343 3 472 493 514 513
344 3 472 493 514 515
345 3 472 491 492 488
346 3 472 491 492 513
347 3 472 491 490 489
348 3 473 470 469 490
349 3 473 474 477 478
350 3 474 477 478 479
351 3 474 477 478 481
352 3 477 478 479 480
353 3 477 478 479 484
354 3 477 478 481 482
355 3 478 479 480 501
356 3 478 479 484 483
357 3 478 479 484 505
358 3 478 481 482 483
359 3 478 481 482 485
360 3 479 478 481 482
361 3 479 480 501 502
362 3 479 480 501 498
363 3 479 484 483 486
364 3 479 484 483 482
365 3 479 484 505 506
366 3 479 484 505 502
367 3 480 479 478 481
368 3 480 479 484 483
369 3 480 479 484 505
370 3 480 501 502 503
371 3 480 501 502 505
372 3 480 501 498 499
373 3 480 501 498 497
374 3 481 478 479 484
375 3 481 482 483 486
376 3 481 482 483 484
377 3 481 482 485 487
378 3 482 483 486 509
379 3 482 483 486 488
380 3 482 483 484 505
381 3 482 485 487 489
382 3 482 485 487 488
383 3 483 486 509 506
384 3 483 486 509 511
385 3 483 486 488 487
386 3 483 486 488 492
387 3 483 484 505 506
388 3 483 484 505 502
389 3 483 482 485 487
390 3 484 483 486 509
391 3 484 483 486 488
392 3 484 483 482 485
393 3 484 505 506 507
394 3 484 505 506 509
395 3 484 505 502 501
396 3 484 505 502 503
397 3 484 479 480 501
398 3 485 482 483 486
399 3 485 487 489 490
400 3 485 487 488 492
401 3 485 487 488 486
402 3 486 509 506 507
403 3 486 509 506 505
404 3 486 509 511 512
405 3 486 509 511 513
406 3 486 483 484 505
407 3 486 488 487 489
408 3 486 488 492 491
409 3 486 488 492 513
410 3 487 489 490 491
411 3 487 488 492 491
412 3 487 488 492 513
413 3 487 488 486 509
414 3 488 487 489 490
415 3 488 492 491 490
416 3 488 492 513 514
417 3 488 492 513 511
418 3 488 486 509 506
419 3 488 486 509 511
420 3 489 487 488 492
421 3 489 490 491 492
422 3 490 491 492 513
423 3 490 491 472 493
424 3 491 492 513 514
425 3 491 492 513 511
426 3 491 472 493 494
427 3 491 472 493 514
428 3 492 488 486 509
429 3 492 491 472 493
430 3 492 513 514 515
431 3 492 513 514 493
432 3 492 513 511 512
433 3 492 513 511 509
434 3 493 494 497 498
435 3 493 494 495 496
436 3 493 494 495 500
437 3 493 514 513 511
438 3 493 514 515 516
439 3 493 514 515 496
440 3 494 493 514 513
441 3 494 493 514 515
442 3 494 497 498 499
443 3 494 497 498 501
444 3 494 495 496 515
445 3 494 495 500 499
446 3 495 494 493 514
447 3 495 494 497 498
448 3 495 496 515 514
449 3 495 496 515 516
450 3 495 500 499 498
451 3 495 500 499 504
452 3 496 495 494 497
453 3 496 495 500 499
454 3 496 515 514 513
455 3 496 515 516 512
456 3 497 494 493 514
457 3 497 494 495 500
458 3 497 498 499 500
459 3 497 498 499 504
460 3 497 498 501 502
461 3 498 499 504 503
462 3 498 501 502 503
463 3 498 501 502 505
464 3 499 498 501 502
465 3 499 504 503 502
466 3 499 504 503 508
467 3 500 495 496 515
468 3 500 499 498 501
469 3 500 499 504 503
470 3 501 502 503 504
471 3 501 502 503 508
472 3 501 502 505 506
473 3 501 498 499 504
474 3 502 503 508 507
475 3 502 505 506 507
476 3 502 505 506 509
477 3 503 502 505 506
478 3 503 508 507 510
479 3 503 508 507 506
480 3 504 503 502 505
481 3 504 503 508 507
482 3 505 506 507 508
483 3 505 506 507 510
484 3 505 506 509 511
485 3 505 502 503 508
486 3 506 507 510 512
487 3 506 509 511 512
488 3 506 509 511 513
489 3 507 510 512 516
490 3 507 510 512 511
491 3 507 506 509 511
492 3 508 507 510 512
493 3 508 507 506 509
494 3 509 506 507 510
495 3 509 511 512 516
496 3 509 511 512 510
497 3 509 511 513 514
498 3 510 512 516 515
499 3 510 512 511 513
500 3 511 512 516 515
501 3 511 513 514 515
502 3 512 516 515 514
503 3 512 511 513 514
504 3 513 514 515 516
505 3 513 511 512 516
506 3 431 440 439 448
507 3 437 438 439 448
508 3 441 440 439 448
509 3 441 442 449 448
510 3 442 449 450 451
511 3 443 442 449 448
512 3 445 438 439 448
513 3 451 450 455 454
514 3 448 449 450 455
515 3 451 450 455 459
516 3 451 456 460 459
517 3 451 456 460 468
518 3 469 470 471 476
519 3 473 470 471 476
520 3 451 456 485 482
521 3 451 456 485 487
522 3 476 471 472 491
523 3 476 471 472 493
524 3 476 497 494 493
525 3 476 497 494 495
526 3 476 497 498 499
527 3 476 497 498 501
528 3 435 444 443 452
529 3 436 473 474 475
530 3 438 445 446 447
531 3 441 442 443 452
532 3 444 477 474 475
533 3 449 442 443 452
534 3 447 454 455 450
535 3 447 446 453 457
536 3 447 454 458 457
537 3 447 454 455 459
538 3 447 454 458 464
539 3 470 473 474 475
540 3 452 443 444 477
541 3 452 481 478 477
542 3 475 474 477 478
543 3 475 480 479 478
544 3 452 481 478 479
545 3 452 481 482 483
546 3 475 480 479 484
547 3 452 481 482 485
548 3 475 480 501 498
549 3 475 480 501 502
550 3 447 446 445 508
551 3 447 446 453 510
552 4 448 449 450 451

Impropers

1 1 421 423 422 429
2 1 421 429 422 423
3 1 421 461 462 463
4 1 421 463 462 461
5 1 421 495 496 515
6 1 421 515 496 495
7 1 422 462 421 496
8 1 422 496 421 462
9 1 422 432 423 424
10 1 422 424 423 432
11 1 422 430 429 500
12 1 422 500 429 430
13 1 423 421 422 429
14 1 423 433 432 431
15 1 423 431 432 433
16 1 423 425 424 463
17 1 423 463 424 425
18 1 424 422 423 432
19 1 424 426 425 466
20 1 424 466 425 426
21 1 424 462 463 464
22 1 424 464 463 462
23 1 425 423 424 463
24 1 425 433 426 427
25 1 425 427 426 433
26 1 425 465 466 467
27 1 425 467 466 465
28 1 426 424 425 466
29 1 426 432 433 434
30 1 426 434 433 432
31 1 426 436 427 428
32 1 426 428 427 436
33 1 427 425 426 433
34 1 427 473 436 435
35 1 427 435 436 473
36 1 427 469 428 467
37 1 427 467 428 469
38 1 428 426 427 436
39 1 428 470 469 490
40 1 428 490 469 470
41 1 428 466 467 468
42 1 428 468 467 466
43 1 429 431 430 437
44 1 429 437 430 431
45 1 429 495 500 499
46 1 429 499 500 495
47 1 430 432 431 440
48 1 430 440 431 432
49 1 430 438 437 504
50 1 430 504 437 438
51 1 430 422 429 500
52 1 431 423 432 433
53 1 431 429 430 437
54 1 431 439 440 441
55 1 431 441 440 439
56 1 432 426 433 434
57 1 432 430 431 440
58 1 433 435 434 441
59 1 433 441 434 435
60 1 434 436 435 444
61 1 434 444 435 436
62 1 434 440 441 442
63 1 434 442 441 440
64 1 435 427 436 473
65 1 435 433 434 441
66 1 435 443 444 477
67 1 435 477 444 443
68 1 436 470 473 474
69 1 436 474 473 470
70 1 436 434 435 444
71 1 437 439 438 445
72 1 437 445 438 439
73 1 437 499 504 503
74 1 437 503 504 499
75 1 438 430 437 504
76 1 438 446 445 508
77 1 438 508 445 446
78 1 439 437 438 445
79 1 439 431 440 441
80 1 440 434 441 442
81 1 441 443 442 449
82 1 441 449 442 443
83 1 443 441 442 449
84 1 443 435 444 477
85 1 444 474 477 478
86 1 444 478 477 474
87 1 445 503 508 507
88 1 445 507 508 503
89 1 446 438 445 508
90 1 446 457 453 510
91 1 446 510 453 457
92 1 450 454 455 459
93 1 450 459 455 454
94 1 453 461 457 458
95 1 453 458 457 461
96 1 453 507 510 512
97 1 453 512 510 507
98 1 454 450 455 459
99 1 454 464 458 457
100 1 454 457 458 464
101 1 455 465 459 460
102 1 455 460 459 465
103 1 456 482 485 487
104 1 456 487 485 482
105 1 456 468 460 459
106 1 456 459 460 468
107 1 457 446 453 510
108 1 457 462 461 516
109 1 457 516 461 462
110 1 457 454 458 464
111 1 458 463 464 465
112 1 458 465 464 463
113 1 458 453 457 461
114 1 459 466 465 464
115 1 459 464 465 466
116 1 459 456 460 468
117 1 460 467 468 489
118 1 460 489 468 467
119 1 460 455 459 465
120 1 461 421 462 463
121 1 461 515 516 512
122 1 461 512 516 515
123 1 462 457 461 516
124 1 462 424 463 464
125 1 462 422 421 496
126 1 463 458 464 465
127 1 464 459 465 466
128 1 465 425 466 467
129 1 466 428 467 468
130 1 467 460 468 489
131 1 467 427 428 469
132 1 468 487 489 490
133 1 468 490 489 487
134 1 469 473 470 471
135 1 469 471 470 473
136 1 469 489 490 491
137 1 469 491 490 489
138 1 470 436 473 474
139 1 470 428 469 490
140 1 471 469 470 473
141 1 471 493 472 491
142 1 471 491 472 493
143 1 472 494 493 514
144 1 472 514 493 494
145 1 472 492 491 490
146 1 472 490 491 492
147 1 474 444 477 478
148 1 477 479 478 481
149 1 477 481 478 479
150 1 478 480 479 484
151 1 478 484 479 480
152 1 479 477 478 481
153 1 479 483 484 505
154 1 479 505 484 483
155 1 480 478 479 484
156 1 480 502 501 498
157 1 480 498 501 502
158 1 481 483 482 485
159 1 481 485 482 483
160 1 482 486 483 484
161 1 482 484 483 486
162 1 482 456 485 487
163 1 483 509 486 488
164 1 483 488 486 509
165 1 483 479 484 505
166 1 483 481 482 485
167 1 484 482 483 486
168 1 484 506 505 502
169 1 484 502 505 506
170 1 485 489 487 488
171 1 485 488 487 489
172 1 486 506 509 511
173 1 486 511 509 506
174 1 486 487 488 492
175 1 486 492 488 487
176 1 487 468 489 490
177 1 487 486 488 492
178 1 488 485 487 489
179 1 488 491 492 513
180 1 488 513 492 491
181 1 488 483 486 509
182 1 489 469 490 491
183 1 490 472 491 492
184 1 491 488 492 513
185 1 491 471 472 493
186 1 492 514 513 511
187 1 492 511 513 514
188 1 493 497 494 495
189 1 493 495 494 497
190 1 493 513 514 515
191 1 493 515 514 513
192 1 494 472 493 514
193 1 494 496 495 500
194 1 494 500 495 496
195 1 495 493 494 497
196 1 495 421 496 515
197 1 495 429 500 499
198 1 496 494 495 500
199 1 496 514 515 516
200 1 496 516 515 514
201 1 497 499 498 501
202 1 497 501 498 499
203 1 498 500 499 504
204 1 498 504 499 500
205 1 498 480 501 502
206 1 499 497 498 501
207 1 499 437 504 503
208 1 500 498 499 504
209 1 501 503 502 505
210 1 501 505 502 503
211 1 502 504 503 508
212 1 502 508 503 504
213 1 502 484 505 506
214 1 503 501 502 505
215 1 503 445 508 507
216 1 504 502 503 508
217 1 505 507 506 509
218 1 505 509 506 507
219 1 506 508 507 510
220 1 506 510 507 508
221 1 506 486 509 511
222 1 507 453 510 512
223 1 507 505 506 509
224 1 508 506 507 510
225 1 509 512 511 513
226 1 509 513 511 512
227 1 510 516 512 511
228 1 510 511 512 516
229 1 511 510 512 516
230 1 511 492 513 514
231 1 512 461 516 515
232 1 512 509 511 513
233 1 513 493 514 515
234 1 514 496 515 516
235 1 438 440 439 448
236 1 440 438 439 448
237 1 442 450 449 448
238 1 449 455 450 451
239 1 448 442 449 450
240 1 451 449 450 455
241 1 451 485 456 460
242 1 470 472 471 476
243 1 472 470 471 476
244 1 451 460 456 485
245 1 476 498 497 494
246 1 476 494 497 498
247 1 438 448 439 440
248 1 442 448 449 450
249 1 449 451 450 455
250 1 460 451 456 485
251 1 470 476 471 472
252 1 494 476 497 498
253 1 442 444 443 452
254 1 444 442 443 452
255 1 445 453 446 447
256 1 447 445 446 453
257 1 447 458 454 455
258 1 447 455 454 458
259 1 473 477 474 475
260 1 475 473 474 477
261 1 452 482 481 478
262 1 475 501 480 479
263 1 452 478 481 482
264 1 475 479 480 501
265 1 442 452 443 444
266 1 445 447 446 453
267 1 455 447 454 458
268 1 473 475 474 477
269 1 478 452 481 482
270 1 479 475 480 501
271 2 443 451 452 517
272 2 446 448 447 523
273 2 454 448 447 523
274 2 474 476 475 520
275 2 480 476 475 520
276 2 481 451 452 517
277 2 443 451 452 481
278 2 446 448 447 454
279 2 474 476 475 480
280 2 443 517 452 451
281 2 446 523 447 448
282 2 448 523 447 454
283 2 474 520 475 476
284 2 476 520 475 480
285 2 451 517 452 481
286 2 443 517 452 481
287 2 446 523 447 454
288 2 474 520 475 480
289 2 443 481 452 451
290 2 446 454 447 448
291 2 448 446 447 454
292 2 474 480 475 476
293 2 476 474 475 480
294 2 451 443 452 481
295 2 443 481 452 517
296 2 446 454 447 523
297 2 454 446 447 523
298 2 474 480 475 520
299 2 480 474 475 520
300 2 481 443 452 517
301 2 448 454 447 523
302 2 448 446 447 523
303 2 451 481 452 517
304 2 451 443 452 517
305 2 476 474 475 520
306 2 476 480 475 520

Thank you.

Visal

akohlmey · September 24, 2019, 7:06pm

When I try to run without the extra/special/per/atom command LAMMPS gives me an error asking to put extra/special/per/atom 9

on my machine it is 7. but either number is fine and not causing any problems.

I got the error in the serial version. The error was “ERROR on proc 0: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1936)”

if you change your input to use a (much) shorter time step (1fs is large even without drude oscillators) and print thermo data more frequent, you will see, that this error happens only after a while and that immediately after starting your pressure is huge and temperature is increasing massively, too. that is usually a sign of a bad topology and/or bad force field parameters.

axel.

akohlmey · September 24, 2019, 7:11pm

if you also increase the frequency of trajectory output, you can see some atoms/molecules being highly accelerated. so you need to figure out, why that happens. typically, this is due to close contacts of bad force field parameters.

Visal_Kavinda · September 24, 2019, 7:14pm

Dear Dr. Axel,

Thank you so much for the reply. Yes I saw a huge increase of temperature and pressure after some time and then it crashed. Then I visualized the trajectory and from that I saw that the sp2 C atoms are trying to make 9 bonds. Can you please be kind enough to ket me know that extra/special/per/atom wanting to be 9 is due to the data file or a fix or anything else that I am using?

Thank you.

Visal

akohlmey · September 24, 2019, 7:20pm

Dear Dr. Axel,

Thank you so much for the reply. Yes I saw a huge increase of temperature and pressure after some time and then it crashed. Then I visualized the trajectory and from that I saw that the sp2 C atoms are trying to make 9 bonds.

9 bonds is nonsense. you are using a force field, where the number of bonds cannot change. this must be an artefact of the visualization tool that you are using, which is possibly computing bonds heuristically based on distances.

Can you please be kind enough to ket me know that extra/special/per/atom wanting to be 9 is due to the data file or a fix or anything else that I am using?

i’ve stated now MANY times, that using your extra/special/per/atom 9 setting is NOT responsible for this behavior. when i visualize the trajectory i see plenty indicators, that you have bad force field parameters or settings.

axel.

Visal_Kavinda · September 24, 2019, 7:28pm

Dear Dr. Axel,

Thank you so much for giving me these valuable information. I will start the building the system from scratch and recheck all my force field parameters and settings.

Regards,
Visal

Visal_Kavinda · September 24, 2019, 9:15pm

Yes. I am using the rigid body method for the water molecules which includes the M atoms.