 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:  265.000    
 nmolty:            1
 nmolectyp:          340
 numboxes:            2
 stepstyle: cycles  
 nstep:            1
 printfreq:            1
 blocksize:         2000
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:       100000
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Potter1997                                                        
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: LB plus manual                
 mixrule_adjust_total:            1
 mixrule_adjust_key: element   
 mixrule_adjust_keynames:  F         H        
 mixrule_adjustments:
  2.30000    
  22.3600    
  0.00000    
  0.00000    
 lshift:  F
 ltailc:  T
 rmin:  1.00000    
 rcut:  12.0000    
 rcutin:  10.0000    
 electrostatic_form: none                                              
 Setting up force field parameters from files
 opening forcefield file:    1
 Lorentz-Berthelot Mixing rules plus manual setting of certain specified cross terms
 Arithmetic mean of the other sigma terms
 Geometric mean of the other epsilon term
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
initstyle Box:    2
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  2 initlattice: simple cubic        
Box:  1 initmol:       294
Box:  2 initmol:        46
Box:  1 inix,iniy,iniz:         7          7          7
Box:  2 inix,iniy,iniz:         4          4          4
Box idim hmatrix:    1 1   28.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   28.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   28.00000
Box idim hmatrix:    2 1   60.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000   60.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000   60.00000
itest:  1 pairbox:  1   2
 pmvol: 0.200000E-02
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pm2boxrbswap:  0.00000    
 pm2rbswmt:  1.00000    
 pm2rbswpr:  1.00000    
 pm2boxcbswap: 0.100000    
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pmavb1: 0.110000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  8.00000    
 pmavb2: 0.120000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  8.00000    
 pmavb3: 0.130000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  8.00000    
 pmcb: 0.400000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.700000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000E-01
 tarot: 0.500000    
cbmc_formulation: Martin and Siepmann 1999 + Martin and Thompson 2004         
 Original Coupled-Decoupled formulation from
 M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
 with a decoupled bond length selection from
 M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: Martin and Frischknecht       
 input_style: basic connectivity map                            
 nunit:            5
 nmaxcbmc:            5
 lpdbnames:  F
   using the Potter1997 force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     1
unit:    1 name:C         
unit:    2 name:F(2)      
unit:    3 name:F(2)      
unit:    4 name:H(2)      
unit:    5 name:H(2)      
Charges assigned for Molecule Type:    1
Unit:    1 nbname: C          Charge:    0.21400
Unit:    2 nbname: F(2)       Charge:   -0.20400
Unit:    3 nbname: F(2)       Charge:   -0.20400
Unit:    4 nbname: H(2)       Charge:    0.09700
Unit:    5 nbname: H(2)       Charge:    0.09700
Total charge for Molecule Type:    1 is:   -0.00000
 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: Fixed  Length: 1.3600
Type:      4 Style: Fixed  Length: 1.0900
Angle Types
Type:   1 Style: Standard Harmonic  Angle:    113.610 Constant:    13969.6
Type:   2 Style: Standard Harmonic  Angle:    108.630 Constant:    28769.0
Type:   3 Style: Standard Harmonic  Angle:    108.640 Constant:    19429.9
Torsion Types
   No Torsion Types
Improper Torsion Types
   No Improper Types
 Canonical Gibbs ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC

Molecular mass for molecule type     1 is    52.0229 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    0.03571    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.03571    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.03571
Box idim hinverse:    2 1    0.01667    0.00000    0.00000
Box idim hinverse:    2 2    0.00000    0.01667    0.00000
Box idim hinverse:    2 3    0.00000    0.00000    0.01667
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
    with tail corrections
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 C             1 C              3.1500    54.6000     0.0000     0.0000     0.0000
   1 C             2 F(2)           3.0625    46.7333     0.0000     0.0000     0.0000
   1 C             6 H(2)           2.6600    23.3666     0.0000     0.0000     0.0000
   2 F(2)          2 F(2)           2.9750    40.0000     0.0000     0.0000     0.0000
   2 F(2)          6 H(2)           2.3000    22.3600     0.0000     0.0000     0.0000
   6 H(2)          6 H(2)           2.1700    10.0000     0.0000     0.0000     0.0000

Number of MC cycles:                    1
Number of molecules:                  340
Temperature [K]:       265.00000

Initial Energies for Box     1
Total molecules in this box        294
Molecules of type   1 :        294
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle           157380.740 [K]       312.74950 [kcal/mol]
    regular            157380.740 [K]       312.74950 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond         303300.090 [K]       602.72274 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond     310596.591 [K]       617.22247 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -7296.501 [K]       -14.49972 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            460680.8301 [K]           915.472244 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box         46
Molecules of type   1 :         46
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            24624.197 [K]        48.93360 [kcal/mol]
    regular             24624.197 [K]        48.93360 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond            -18.153 [K]        -0.03607 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -18.153 [K]        -0.03607 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             24606.0442 [K]            48.897521 [kcal/mol]
 initial virial pressure in box  1 =     2948595.71
 initial virial pressure in box  2 =         776.86

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1  0.2998E+06  0.2218E+05    2948595.7   280
           B: 2  0.3753E+05  0.2158E+06        776.9    60

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      28.09696       0.00000       0.00000
  hmatrix(2,x)       0.00000      28.09696       0.00000
  hmatrix(3,x)       0.00000       0.00000      28.09696
Box:     2
  hmatrix(1,x)      59.97880       0.00000       0.00000
  hmatrix(2,x)       0.00000      59.97880       0.00000
  hmatrix(3,x)       0.00000       0.00000      59.97880

* 3D Volume Change Moves *
 Box  1 and  2 Tries:        1 Accepted:        1 Acp. Ratio:  1.000 Max Disp.: 0.100E+00

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  2 to box  1 Attempted:      17 Grown:      17 Accepted:       2
  From box  1 to box  2 Attempted:      18 Grown:      18 Accepted:      16

* Aggregation-Volume-Bias-1 Moves *
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1  out out         2         0     0.00
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1  out  in         1         0     0.00

* Aggregation-Volume-Bias-2 Moves 
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1   in out         2         1    50.00
   1     1      1  out  in         1         0     0.00

* Aggregation-Volume-Bias-3 Moves 
 Box Moved Around Attempted  Accepted  Percent
   1     1     1         1         1   100.00
 Box Moved Around Attempted  Accepted  Percent
   2     1     1         3         0     0.00

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        3        12        12         6    100.00     50.00
        4        69        69        28    100.00     40.58
 Molecule type:    1 Box:    2
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        3         6         6         4    100.00     66.67
        4        12        12         7    100.00     58.33

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             83. Accepted:             35. Accepted:  42.169 %
Molecule:  1 Box: 2 Attempts:             15. Accepted:             15. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             88. Accepted:             58. Accepted:  65.909 %
Molecule:  1 Box: 2 Attempts:              9. Accepted:              9. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box        280
Molecules of type   1 :        280
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle           157033.142 [K]       312.05875 [kcal/mol]
    regular            157033.142 [K]       312.05875 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond         142739.098 [K]       283.65340 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond     149288.957 [K]       296.66938 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -6549.860 [K]       -13.01598 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            299772.2395 [K]           595.712144 [kcal/mol]
Final Energies for Box     2
Total molecules in this box         60
Molecules of type   1 :         60
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            38176.934 [K]        75.86581 [kcal/mol]
    regular             38176.934 [K]        75.86581 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -645.331 [K]        -1.28241 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond       -614.414 [K]        -1.22097 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -30.917 [K]        -0.06144 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             37531.6028 [K]            74.583396 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.21961E+02 0.21599E+03
 Volume^2               nm^6       0.48228E+03 0.46652E+05
 Molecule Number                1      287.676      52.324
 Molar Volume         ml/mol       0.45971E+02 0.24859E+04
 Specific Density       g/ml        1.13165415  0.02092733
 Number Density         nm-3    1     13.09976     0.24225
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    1.0286973   1.0360520
 Ideal Pressure          kPa       0.47943E+05 0.88659E+03
 Ideal p_i <N/V>kT       kPa    1  0.47943E+05 0.88659E+03
 -<dU/dV>                kPa       0.20655E+07 -.33362E+02
 Thermodynamic Pressure  kPa       0.21135E+07 0.85323E+03
 Thermo p_i <x_1><p_t>   kPa    1  0.21135E+07 0.85323E+03
 Total Classical           K        0.3924E+06  0.2977E+05
 Inter vdw                 K        0.2346E+06 -0.2125E+03
 Angle                     K        0.1578E+06  0.2999E+05
 Torsion                   K        0.0000E+00  0.0000E+00
 Intra vdw                 K        0.0000E+00  0.0000E+00
 External Field            K        0.0000E+00  0.0000E+00
 Vibration                 K        0.0000E+00  0.0000E+00
 Coulomb                   K        0.0000E+00  0.0000E+00
 Tail vdw                  K       -0.6984E+04 -0.2356E+02
 Solvation                 K        0.0000E+00  0.0000E+00
 u (Density)               K    1    -2664.019   -3721.467
 u (NVT Insertion)         K    1     3169.745    3623.012
 u (NpT Insertion)         K    1     3169.851    3623.004
 u (Den. + NVT Insert)     K    1      505.726     -98.455
 u (Den. + NpT Insert)     K    1      505.832     -98.464
 u (Gibbs Total)           K    1      506.698     -92.943
 G: Sum{<u_i><N_i>}   kJ/mol        0.1212E+04 -0.4043E+02
 U                    kJ/mol        0.3262E+04  0.2475E+03
 H_vap (pV/n=RT)      kJ/mol       -0.4405E+01
