 MCCCS Towhee - Version 6.2.15 (February 02 2011)
 Copyright (C) <2011> Marcus G. Martin
 Code Contributors for 2011: Marcus G. Martin;
 Copyright (C) <2010> Marcus G. Martin
 Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2009> Marcus G. Martin
 Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2008> Marcus G. Martin
 Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
 Copyright (C) <2007> Marcus G. Martin
 Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
 Copyright (C) <2006> Marcus G. Martin
 Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
 Copyright (C) <2005> Marcus G. Martin
 Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
 Copyright (C) <2004> Marcus G. Martin
 Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
 Copyright (C) <2003> Marcus G. Martin
 Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
 Copyright (C) <2002> Marcus G. Martin
 Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
 Copyright (C) <2000-2001> Marcus G. Martin
 Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
 Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs

 Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
 See the MCCCS Towhee web site for more information and the users manual.
 http://towhee.sourceforge.net

 We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
 -Department of Energy Industrial Technologies Program (MGM)
 -National Science Foundation (JIS)
 -Department of Energy Computational Science Graduate Fellowship (MGM,CDW)

 This program is free software; you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
 the Free Software Foundation; either version 2 of the License, or
 (at your option) any later version.
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 GNU General Public License for more details.

 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA

 Reading from towhee_input file: towhee_input                                                                                        
 in directory: current directory
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  300.000    
 nmolty:            1
 nmolectyp:            1
 numboxes:            1
 stepstyle: cycles  
 nstep:            0
 printfreq:          100
 blocksize:          200
 moviefreq:          100
 backupfreq:          100
 restartfreq:            0
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:            0
 loutdft:  F
 loutlammps:  T
 loutdlpoly:  F
 pressurefreq:           10
 trmaxdispfreq:          100
 volmaxdispfreq:          100
 chempotperstep:            0
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
towhee_ff                                                                                           
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  F
 rmin:  0.00000    
 rcut:  5.00000    
 rcutin:  5.00000    
 electrostatic_form: coulomb                                           
 coulombstyle: ewald_fixed_kmax    
 kalp:  5.60000    
 kmax:            5
 dielect:  1.00000    
 Setting up force field parameters from files
 opening forcefield file:    1
 Lorentz-Berthelot Mixing rules
 Arithmetic mean of sigma terms
 Geometric mean of epsilon term
 max_bond_length:  3.00000    
 nfield:            0
 solvation_style: none                
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 coords              
Box:  1 initlattice: none                
Box:  1 initmol:         1
Box:  1 inix,iniy,iniz:         1          1          1
Box idim hmatrix:    1 1   27.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   11.50000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   16.50000
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad: 0.100000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad: 0.100000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad: 0.100000    
 pmcb:  0.00000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmback:  0.00000    
 pmbkmt:  1.00000    
 pmcbside:  0.00000    
 pmcbsidemt:  1.00000    
 pmpivot:  0.00000    
 pmpivmt:  1.00000    
 pmconrot:  0.00000    
 pmcrmt:  1.00000    
 pmcrback:  0.00000    
 pmcrbmt:  1.00000    
 pmplane:  0.00000    
 pmplanebox:  1.00000    
 planewidth:  1.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  1.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmcomposite:  0.00000    
 pmcomt:  1.00000    
 rmcomtra: 0.500000    
 rmcomrot: 0.500000    
 pmtracm:  0.00000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000    
 tarot: 0.500000    
cbmc_formulation: Martin and Frischknecht 2006                                
 Coupled to pre-nonbond formulation from
 M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: Martin and Frischknecht       
 input_style: explicit                                          
 nunit:          250
 nmaxcbmc:          250
bead:          1 beadtype:          1 charge:    0.30100
bead:          2 beadtype:          2 charge:   -0.24800
bead:          3 beadtype:          2 charge:   -0.24800
bead:          4 beadtype:          3 charge:   -0.09800
bead:          5 beadtype:          3 charge:   -0.09800
bead:          6 beadtype:          1 charge:    0.30100
bead:          7 beadtype:          1 charge:    0.30100
bead:          8 beadtype:          4 charge:    0.03700
bead:          9 beadtype:          4 charge:    0.03700
bead:         10 beadtype:          3 charge:    0.09200
bead:         11 beadtype:          4 charge:    0.03700
bead:         12 beadtype:          4 charge:    0.03700
bead:         13 beadtype:          4 charge:    0.03700
bead:         14 beadtype:          2 charge:   -0.24800
bead:         15 beadtype:          3 charge:   -0.09800
bead:         16 beadtype:          3 charge:   -0.09800
bead:         17 beadtype:          2 charge:   -0.24800
bead:         18 beadtype:          3 charge:   -0.09800
bead:         19 beadtype:          3 charge:   -0.09800
bead:         20 beadtype:          3 charge:    0.09200
bead:         21 beadtype:          4 charge:    0.03700
bead:         22 beadtype:          4 charge:    0.03700
bead:         23 beadtype:          1 charge:    0.30100
bead:         24 beadtype:          4 charge:    0.03700
bead:         25 beadtype:          4 charge:    0.03700
bead:         26 beadtype:          3 charge:    0.09200
bead:         27 beadtype:          4 charge:    0.03700
bead:         28 beadtype:          4 charge:    0.03700
bead:         29 beadtype:          4 charge:    0.03700
bead:         30 beadtype:          1 charge:    0.30100
bead:         31 beadtype:          4 charge:    0.03700
bead:         32 beadtype:          4 charge:    0.03700
bead:         33 beadtype:          3 charge:    0.09200
bead:         34 beadtype:          4 charge:    0.03700
bead:         35 beadtype:          4 charge:    0.03700
bead:         36 beadtype:          4 charge:    0.03700
bead:         37 beadtype:         10 charge:   -0.36900
bead:         38 beadtype:          4 charge:    0.03700
bead:         39 beadtype:          4 charge:    0.03700
bead:         40 beadtype:          2 charge:   -0.24800
bead:         41 beadtype:          3 charge:   -0.09800
bead:         42 beadtype:          3 charge:   -0.09800
bead:         43 beadtype:          3 charge:    0.09200
bead:         44 beadtype:          4 charge:    0.03700
bead:         45 beadtype:          4 charge:    0.03700
bead:         46 beadtype:          3 charge:   -0.09800
bead:         47 beadtype:          3 charge:   -0.09800
bead:         48 beadtype:          3 charge:    0.09200
bead:         49 beadtype:          4 charge:    0.03700
bead:         50 beadtype:          4 charge:    0.03700
bead:         51 beadtype:          5 charge:    0.18200
bead:         52 beadtype:          4 charge:    0.03700
bead:         53 beadtype:          4 charge:    0.03700
bead:         54 beadtype:          4 charge:    0.03700
bead:         55 beadtype:          4 charge:    0.03700
bead:         56 beadtype:          4 charge:    0.03700
bead:         57 beadtype:          3 charge:    0.09200
bead:         58 beadtype:         10 charge:   -0.36900
bead:         59 beadtype:          4 charge:    0.03700
bead:         60 beadtype:          4 charge:    0.03700
bead:         61 beadtype:          4 charge:    0.03700
bead:         62 beadtype:          4 charge:    0.03700
bead:         63 beadtype:          4 charge:    0.03700
bead:         64 beadtype:          4 charge:    0.03700
bead:         65 beadtype:          4 charge:    0.03700
bead:         66 beadtype:          3 charge:    0.09200
bead:         67 beadtype:         10 charge:   -0.36900
bead:         68 beadtype:          4 charge:    0.03700
bead:         69 beadtype:          4 charge:    0.03700
bead:         70 beadtype:          5 charge:   -0.12800
bead:         71 beadtype:          5 charge:   -0.12800
bead:         72 beadtype:          3 charge:    0.09200
bead:         73 beadtype:          4 charge:    0.03700
bead:         74 beadtype:          4 charge:    0.03700
bead:         75 beadtype:          5 charge:    0.18200
bead:         76 beadtype:          3 charge:    0.09200
bead:         77 beadtype:          4 charge:    0.03700
bead:         78 beadtype:          4 charge:    0.03700
bead:         79 beadtype:          5 charge:    0.18200
bead:         80 beadtype:          5 charge:   -0.12800
bead:         81 beadtype:          4 charge:    0.13200
bead:         82 beadtype:          5 charge:   -0.12800
bead:         83 beadtype:          4 charge:    0.13200
bead:         84 beadtype:         10 charge:   -0.36900
bead:         85 beadtype:          4 charge:    0.03700
bead:         86 beadtype:          4 charge:    0.03700
bead:         87 beadtype:          5 charge:   -0.12800
bead:         88 beadtype:          5 charge:   -0.12800
bead:         89 beadtype:         10 charge:   -0.36900
bead:         90 beadtype:          4 charge:    0.03700
bead:         91 beadtype:          4 charge:    0.03700
bead:         92 beadtype:          5 charge:   -0.12800
bead:         93 beadtype:          5 charge:   -0.12800
bead:         94 beadtype:          5 charge:    0.00200
bead:         95 beadtype:          4 charge:    0.13200
bead:         96 beadtype:          4 charge:    0.13200
bead:         97 beadtype:          5 charge:    0.18200
bead:         98 beadtype:          5 charge:   -0.12800
bead:         99 beadtype:          4 charge:    0.13200
bead:        100 beadtype:          5 charge:   -0.12800
bead:        101 beadtype:          4 charge:    0.13200
bead:        102 beadtype:          5 charge:    0.18200
bead:        103 beadtype:          5 charge:   -0.12800
bead:        104 beadtype:          4 charge:    0.13200
bead:        105 beadtype:          5 charge:   -0.12800
bead:        106 beadtype:          4 charge:    0.13200
bead:        107 beadtype:          8 charge:    0.70100
bead:        108 beadtype:          5 charge:   -0.12800
bead:        109 beadtype:          5 charge:   -0.12800
bead:        110 beadtype:          5 charge:    0.00200
bead:        111 beadtype:          4 charge:    0.13200
bead:        112 beadtype:          4 charge:    0.13200
bead:        113 beadtype:          5 charge:   -0.12800
bead:        114 beadtype:          5 charge:   -0.12800
bead:        115 beadtype:          5 charge:    0.00200
bead:        116 beadtype:          4 charge:    0.13200
bead:        117 beadtype:          4 charge:    0.13200
bead:        118 beadtype:          7 charge:   -0.64900
bead:        119 beadtype:          9 charge:   -0.54900
bead:        120 beadtype:          5 charge:   -0.12800
bead:        121 beadtype:          4 charge:    0.13200
bead:        122 beadtype:          5 charge:   -0.12800
bead:        123 beadtype:          4 charge:    0.13200
bead:        124 beadtype:          8 charge:    0.70100
bead:        125 beadtype:          5 charge:   -0.12800
bead:        126 beadtype:          4 charge:    0.13200
bead:        127 beadtype:          5 charge:   -0.12800
bead:        128 beadtype:          4 charge:    0.13200
bead:        129 beadtype:          8 charge:    0.70100
bead:        130 beadtype:          5 charge:    0.25200
bead:        131 beadtype:          5 charge:    0.00200
bead:        132 beadtype:          4 charge:    0.13200
bead:        133 beadtype:          4 charge:    0.13200
bead:        134 beadtype:          7 charge:   -0.64900
bead:        135 beadtype:          9 charge:   -0.54900
bead:        136 beadtype:          5 charge:    0.00200
bead:        137 beadtype:          4 charge:    0.13200
bead:        138 beadtype:          4 charge:    0.13200
bead:        139 beadtype:          7 charge:   -0.64900
bead:        140 beadtype:          9 charge:   -0.54900
bead:        141 beadtype:          5 charge:   -0.12800
bead:        142 beadtype:          5 charge:   -0.12800
bead:        143 beadtype:          8 charge:    0.70100
bead:        144 beadtype:          5 charge:    0.25200
bead:        145 beadtype:          8 charge:    0.70100
bead:        146 beadtype:          5 charge:    0.25200
bead:        147 beadtype:          5 charge:   -0.12800
bead:        148 beadtype:          4 charge:    0.13200
bead:        149 beadtype:          5 charge:   -0.12800
bead:        150 beadtype:          4 charge:    0.13200
bead:        151 beadtype:          7 charge:   -0.64900
bead:        152 beadtype:          9 charge:   -0.54900
bead:        153 beadtype:          5 charge:   -0.12800
bead:        154 beadtype:          5 charge:   -0.12800
bead:        155 beadtype:          7 charge:   -0.64900
bead:        156 beadtype:          9 charge:   -0.54900
bead:        157 beadtype:          5 charge:   -0.12800
bead:        158 beadtype:          5 charge:   -0.12800
bead:        159 beadtype:          6 charge:    0.00200
bead:        160 beadtype:          4 charge:    0.13200
bead:        161 beadtype:          4 charge:    0.13200
bead:        162 beadtype:          5 charge:    0.25200
bead:        163 beadtype:          5 charge:   -0.12800
bead:        164 beadtype:          4 charge:    0.13200
bead:        165 beadtype:          5 charge:   -0.12800
bead:        166 beadtype:          4 charge:    0.13200
bead:        167 beadtype:          5 charge:    0.25200
bead:        168 beadtype:          5 charge:   -0.12800
bead:        169 beadtype:          4 charge:    0.13200
bead:        170 beadtype:          5 charge:   -0.12800
bead:        171 beadtype:          4 charge:    0.13200
bead:        172 beadtype:          6 charge:    0.00200
bead:        173 beadtype:          5 charge:   -0.12800
bead:        174 beadtype:          5 charge:   -0.12800
bead:        175 beadtype:          6 charge:    0.00200
bead:        176 beadtype:          4 charge:    0.13200
bead:        177 beadtype:          4 charge:    0.13200
bead:        178 beadtype:          5 charge:   -0.12800
bead:        179 beadtype:          5 charge:   -0.12800
bead:        180 beadtype:          6 charge:    0.00200
bead:        181 beadtype:          4 charge:    0.13200
bead:        182 beadtype:          4 charge:    0.13200
bead:        183 beadtype:          5 charge:   -0.12800
bead:        184 beadtype:          5 charge:   -0.12800
bead:        185 beadtype:          5 charge:   -0.12800
bead:        186 beadtype:          4 charge:    0.13200
bead:        187 beadtype:          5 charge:   -0.12800
bead:        188 beadtype:          4 charge:    0.13200
bead:        189 beadtype:          6 charge:    0.00200
bead:        190 beadtype:          5 charge:   -0.12800
bead:        191 beadtype:          4 charge:    0.13200
bead:        192 beadtype:          5 charge:   -0.12800
bead:        193 beadtype:          4 charge:    0.13200
bead:        194 beadtype:          6 charge:    0.00200
bead:        195 beadtype:          5 charge:   -0.12800
bead:        196 beadtype:          4 charge:    0.13200
bead:        197 beadtype:          5 charge:   -0.12800
bead:        198 beadtype:          4 charge:    0.13200
bead:        199 beadtype:          6 charge:    0.00200
bead:        200 beadtype:          4 charge:    0.13200
bead:        201 beadtype:          4 charge:    0.13200
bead:        202 beadtype:          5 charge:   -0.12800
bead:        203 beadtype:          5 charge:   -0.12800
bead:        204 beadtype:          6 charge:    0.00200
bead:        205 beadtype:          4 charge:    0.13200
bead:        206 beadtype:          4 charge:    0.13200
bead:        207 beadtype:          5 charge:   -0.12800
bead:        208 beadtype:          5 charge:   -0.12800
bead:        209 beadtype:          5 charge:   -0.12800
bead:        210 beadtype:          4 charge:    0.13200
bead:        211 beadtype:          4 charge:    0.13200
bead:        212 beadtype:          6 charge:    0.00200
bead:        213 beadtype:          5 charge:   -0.12800
bead:        214 beadtype:          4 charge:    0.13200
bead:        215 beadtype:          5 charge:   -0.12800
bead:        216 beadtype:          4 charge:    0.13200
bead:        217 beadtype:          6 charge:    0.00200
bead:        218 beadtype:          5 charge:   -0.12800
bead:        219 beadtype:          4 charge:    0.13200
bead:        220 beadtype:          5 charge:   -0.12800
bead:        221 beadtype:          4 charge:    0.13200
bead:        222 beadtype:          4 charge:    0.13200
bead:        223 beadtype:          5 charge:   -0.12800
bead:        224 beadtype:          5 charge:   -0.12800
bead:        225 beadtype:          5 charge:   -0.12800
bead:        226 beadtype:          4 charge:    0.13200
bead:        227 beadtype:          4 charge:    0.13200
bead:        228 beadtype:          5 charge:   -0.12800
bead:        229 beadtype:          5 charge:   -0.12800
bead:        230 beadtype:          5 charge:   -0.12800
bead:        231 beadtype:          4 charge:    0.13200
bead:        232 beadtype:          4 charge:    0.13200
bead:        233 beadtype:          5 charge:   -0.12800
bead:        234 beadtype:          4 charge:    0.13200
bead:        235 beadtype:          5 charge:   -0.12800
bead:        236 beadtype:          4 charge:    0.13200
bead:        237 beadtype:          4 charge:    0.13200
bead:        238 beadtype:          5 charge:   -0.12800
bead:        239 beadtype:          4 charge:    0.13200
bead:        240 beadtype:          5 charge:   -0.12800
bead:        241 beadtype:          4 charge:    0.13200
bead:        242 beadtype:          4 charge:    0.13200
bead:        243 beadtype:          5 charge:   -0.12800
bead:        244 beadtype:          4 charge:    0.13200
bead:        245 beadtype:          4 charge:    0.13200
bead:        246 beadtype:          5 charge:   -0.12800
bead:        247 beadtype:          4 charge:    0.13200
bead:        248 beadtype:          4 charge:    0.13200
bead:        249 beadtype:          4 charge:    0.13200
bead:        250 beadtype:          4 charge:    0.13200
 Verifying input structures are consistent
Determining CBMC bond distributions
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
 Determining cyclic subunits for molecule type          1
Default total charge on molecule   1 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      1 Style: Standard Harmonic Length: 1.6300 Constant:   246576.1
Type:      2 Style: Standard Harmonic Length: 1.8780 Constant:   116746.3
Type:      3 Style: Standard Harmonic Length: 1.0900 Constant:   171093.6
Type:      4 Style: Standard Harmonic Length: 1.5290 Constant:   134862.0
Type:      5 Style: Standard Harmonic Length: 1.3700 Constant:   226447.5
Type:      6 Style: Standard Harmonic Length: 1.3830 Constant:   221415.3
Type:      7 Style: Standard Harmonic Length: 1.0800 Constant:   186190.1
Type:      8 Style: Standard Harmonic Length: 1.4850 Constant:   231479.6
Type:      9 Style: Standard Harmonic Length: 1.4000 Constant:   183674.1
Type:     10 Style: Standard Harmonic Length: 1.3190 Constant:   176125.8
Type:     11 Style: Standard Harmonic Length: 1.1930 Constant:   322058.6
Type:     12 Style: Standard Harmonic Length: 1.4600 Constant:   194241.6
Type:     13 Style: Standard Harmonic Length: 1.3800 Constant:   183674.1
Type:     14 Style: Standard Harmonic Length: 1.4070 Constant:   196254.5
Angle Types
Type:   1 Style: Standard Harmonic  Angle:    109.470 Constant:    63908.5
Type:   2 Style: Standard Harmonic  Angle:    120.000 Constant:    15599.7
Type:   3 Style: Standard Harmonic  Angle:    107.800 Constant:    16606.1
Type:   4 Style: Standard Harmonic  Angle:    110.700 Constant:    18870.6
Type:   5 Style: Standard Harmonic  Angle:    109.470 Constant:    22644.7
Type:   6 Style: Standard Harmonic  Angle:    109.470 Constant:    25160.8
Type:   7 Style: Standard Harmonic  Angle:    120.000 Constant:    27676.9
Type:   8 Style: Standard Harmonic  Angle:    109.470 Constant:    27928.5
Type:   9 Style: Standard Harmonic  Angle:    110.000 Constant:    28683.3
Type:  10 Style: Standard Harmonic  Angle:    112.700 Constant:    29362.7
Type:  11 Style: Standard Harmonic  Angle:    110.000 Constant:    30193.0
Type:  12 Style: Standard Harmonic  Angle:    108.000 Constant:    30696.2
Type:  13 Style: Standard Harmonic  Angle:    149.000 Constant:     3774.1
Type:  14 Style: Standard Harmonic  Angle:    117.000 Constant:    35225.2
Type:  15 Style: Standard Harmonic  Angle:    118.000 Constant:    35225.2
Type:  16 Style: Standard Harmonic  Angle:    120.000 Constant:    35225.2
Type:  17 Style: Standard Harmonic  Angle:    121.000 Constant:    35225.2
Type:  18 Style: Standard Harmonic  Angle:    113.000 Constant:    39754.1
Type:  19 Style: Standard Harmonic  Angle:    116.000 Constant:    40257.3
Type:  20 Style: Standard Harmonic  Angle:    122.500 Constant:    40760.5
Type:  21 Style: Standard Harmonic  Angle:    105.470 Constant:    42773.4
Type:  22 Style: Standard Harmonic  Angle:    121.100 Constant:    43276.6
Torsion Types
Type:   1 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:      45.3 m:3.0 d: 0.0000000
Type:   2 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:      75.5 m:3.0 d: 0.0000000
Type:   3 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     135.9 m:3.0 d:-3.1415927
Type:   4 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     135.9 m:3.0 d: 0.0000000
Type:   5 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     251.6 m:2.0 d:-3.1415927
Type:   6 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     276.8 m:1.0 d: 0.0000000
Type:   7 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     402.6 m:2.0 d:-3.1415927
Type:   8 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     704.5 m:2.0 d:-3.1415927
Type:   9 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1258.0 m:2.0 d:-3.1415927
Type:  11 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1509.6 m:2.0 d:-3.1415927
Type:  12 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1560.0 m:2.0 d:-3.1415927
Type:  13 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1409.0 m:2.0 d:-3.1415927
With additional Harmonic   Angle:  0.0000 k     7548.2
Type:  14 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1560.0 m:2.0 d:-3.1415927
With additional Harmonic   Angle:  0.0000 k     7548.2
Type:  15 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:    1560.0 m:2.0 d:-3.1415927
With additional Harmonic   Angle:  0.0000 k    70450.3
Improper Torsion Types
Type:   1 Style: Harmonic  Angle:0.0000 k    50321.7
Type:   2 Style: Harmonic  Angle:0.0000 k    65418.2
Type:   5 Style: Harmonic  Angle:0.0000 k    75482.5
Type:   6 Style: Harmonic  Angle:0.0000 k    37741.2
Type:   7 Style: Harmonic  Angle:0.0000 k    45289.5
 Canonical ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC
 Coulombic inter- and intra-molecular interactions
     with an Ewald sum 
     including the real-space terms up to half the shortest box length

Molecular mass for molecule type     1 is  1952.5605 g/mol
 Calling initconf
 RANLUX LUXURY LEVEL SET BY RLUXGO : 3     P= 223
 RANLUX INITIALIZED BY RLUXGO FROM SEEDS     1302002           0           0
 Testing random number generator
    0.354084  0.719681  0.403250  0.706761  0.174308
Box idim hinverse:    1 1    0.03704    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.08696    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.06061
Box:     1 Initial calp:    0.48696
Box:     1 Initial kmax:     5
 Finished initconf
 initial readtowhee
 ibox,testchain,nunit            1            1          250
 xold,yold,zold  1.09023     0.345957     -.330657    
 dx,dy,dz  0.00000      0.00000      16.5000    
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i)    Num. Atom(j)         sigma    epsilon      shift     1-4sig     1-4eps
   1 no name       1 no name        4.4545   155.9971     0.0000     4.4545   155.9971
   1 no name       2 no name        3.8576   111.7560     0.0000     3.8576   111.7560
   1 no name       3 no name        3.8309    84.1937     0.0000     3.8309    84.1937
   1 no name       4 no name        3.4121    57.4196     0.0000     3.4121    57.4196
   1 no name       5 no name        4.0447    62.6499     0.0000     4.0447    62.6499
   1 no name       6 no name        4.0447    62.6499     0.0000     4.0447    62.6499
   1 no name       7 no name        3.6527   111.7561     0.0000     3.6527   111.7561
   1 no name       8 no name        3.8932   105.2070     0.0000     3.8932   105.2070
   1 no name       9 no name        3.5814   111.7561     0.0000     3.5814   111.7561
   1 no name      10 no name        3.6527   111.7561     0.0000     3.6527   111.7561
   2 no name       2 no name        3.2607    80.0617     0.0000     3.2607    80.0617
   2 no name       3 no name        3.2340    60.3162     0.0000     3.2340    60.3162
   2 no name       4 no name        2.8152    41.1353     0.0000     2.8152    41.1353
   2 no name       5 no name        3.4478    44.8822     0.0000     3.4478    44.8822
   2 no name       6 no name        3.4478    44.8822     0.0000     3.4478    44.8822
   2 no name       7 no name        3.0558    80.0618     0.0000     3.0558    80.0618
   2 no name       8 no name        3.2963    75.3700     0.0000     3.2963    75.3700
   2 no name       9 no name        2.9845    80.0618     0.0000     2.9845    80.0618
   2 no name      10 no name        3.0558    80.0618     0.0000     3.0558    80.0618
   3 no name       3 no name        3.2072    45.4405     0.0000     3.2072    45.4405
   3 no name       4 no name        2.7885    30.9901     0.0000     2.7885    30.9901
   3 no name       5 no name        3.4211    33.8130     0.0000     3.4211    33.8130
   3 no name       6 no name        3.4211    33.8130     0.0000     3.4211    33.8130
   3 no name       7 no name        3.0291    60.3162     0.0000     3.0291    60.3162
   3 no name       8 no name        3.2696    56.7816     0.0000     3.2696    56.7816
   3 no name       9 no name        2.9578    60.3162     0.0000     2.9578    60.3162
   3 no name      10 no name        3.0291    60.3162     0.0000     3.0291    60.3162
   4 no name       4 no name        2.3698    21.1351     0.0000     2.3698    21.1351
   4 no name       5 no name        3.0023    23.0602     0.0000     3.0023    23.0602
   4 no name       6 no name        3.0023    23.0602     0.0000     3.0023    23.0602
   4 no name       7 no name        2.6103    41.1353     0.0000     2.6103    41.1353
   4 no name       8 no name        2.8509    38.7247     0.0000     2.8509    38.7247
   4 no name       9 no name        2.5391    41.1353     0.0000     2.5391    41.1353
   4 no name      10 no name        2.6103    41.1353     0.0000     2.6103    41.1353
   5 no name       5 no name        3.6349    25.1608     0.0000     3.6349    25.1608
   5 no name       6 no name        3.6349    25.1608     0.0000     3.6349    25.1608
   5 no name       7 no name        3.2429    44.8823     0.0000     3.2429    44.8823
   5 no name       8 no name        3.4834    42.2521     0.0000     3.4834    42.2521
   5 no name       9 no name        3.1716    44.8823     0.0000     3.1716    44.8823
   5 no name      10 no name        3.2429    44.8823     0.0000     3.2429    44.8823
   6 no name       6 no name        3.6349    25.1608     0.0000     3.6349    25.1608
   6 no name       7 no name        3.2429    44.8823     0.0000     3.2429    44.8823
   6 no name       8 no name        3.4834    42.2521     0.0000     3.4834    42.2521
   6 no name       9 no name        3.1716    44.8823     0.0000     3.1716    44.8823
   6 no name      10 no name        3.2429    44.8823     0.0000     3.2429    44.8823
   7 no name       7 no name        2.8509    80.0618     0.0000     2.8509    80.0618
   7 no name       8 no name        3.0914    75.3701     0.0000     3.0914    75.3701
   7 no name       9 no name        2.7796    80.0619     0.0000     2.7796    80.0619
   7 no name      10 no name        2.8509    80.0618     0.0000     2.8509    80.0618
   8 no name       8 no name        3.3320    70.9533     0.0000     3.3320    70.9533
   8 no name       9 no name        3.0201    75.3701     0.0000     3.0201    75.3701
   8 no name      10 no name        3.0914    75.3701     0.0000     3.0914    75.3701
   9 no name       9 no name        2.7083    80.0619     0.0000     2.7083    80.0619
   9 no name      10 no name        2.7796    80.0619     0.0000     2.7796    80.0619
  10 no name      10 no name        2.8509    80.0618     0.0000     2.8509    80.0618

Number of MC cycles:                    0
Number of molecules:                    1
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration        27660.786 [K]        54.96795 [kcal/mol]
    regular             27660.786 [K]        54.96795 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            22524.771 [K]        44.76158 [kcal/mol]
    regular             22524.771 [K]        44.76158 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          16232.755 [K]        32.25799 [kcal/mol]
    regular             16184.182 [K]        32.16146 [kcal/mol]
    improper               48.573 [K]         0.09652 [kcal/mol]
 total nonbond         -23518.094 [K]       -46.73553 [kcal/mol]
    intramolecular     -23518.094 [K]       -46.73553 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic       -19537.196 [K]       -38.82463 [kcal/mol]
    real space          -3908.103 [K]        -7.76624 [kcal/mol]
      intramolec.       -3908.103 [K]        -7.76624 [kcal/mol]
      intermolec.           0.000 [K]         0.00000 [kcal/mol]
    self              -479023.568 [K]      -951.92322 [kcal/mol]
    correction         412726.976 [K]       820.17759 [kcal/mol]
    recip sum           50667.499 [K]       100.68726 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             23363.0213 [K]            46.427366 [kcal/mol]
 initial virial pressure in box  1 =       59921.84

 +++++ start of markov chain +++++

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules

 +++++ end of markov chain +++++

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      27.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      11.50000       0.00000
  hmatrix(3,x)       0.00000       0.00000      16.50000

Final Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration        27660.786 [K]        54.96795 [kcal/mol]
    regular             27660.786 [K]        54.96795 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            22524.771 [K]        44.76158 [kcal/mol]
    regular             22524.771 [K]        44.76158 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          16232.755 [K]        32.25799 [kcal/mol]
    regular             16184.182 [K]        32.16146 [kcal/mol]
    improper               48.573 [K]         0.09652 [kcal/mol]
 total nonbond         -23518.094 [K]       -46.73553 [kcal/mol]
    intramolecular     -23518.094 [K]       -46.73553 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic       -19537.196 [K]       -38.82463 [kcal/mol]
    real space          -3908.103 [K]        -7.76624 [kcal/mol]
      intramolec.       -3908.103 [K]        -7.76624 [kcal/mol]
      intermolec.           0.000 [K]         0.00000 [kcal/mol]
    self              -479023.568 [K]      -951.92322 [kcal/mol]
    correction         412726.976 [K]       820.17759 [kcal/mol]
    recip sum           50667.499 [K]       100.68726 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             23363.0213 [K]            46.427366 [kcal/mol]
