 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: /towheebase/Examples/TraPPE_Isomers/                                                                
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  300.000    
 nmolty:            6
 nmolectyp:            1            1            1            1            1            1
 numboxes:            1
 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_TraPPE-UA                                                         
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  T
 rmin:  1.00000    
 rcut:  14.0000    
 rcutin:  10.0000    
 electrostatic_form: none                                              
 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
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc            full cbmc            full cbmc            full cbmc            full cbmc            full cbmc           
Box:  1 initlattice: simple cubic         simple cubic         simple cubic         simple cubic         simple cubic         simple cubic        
Box:  1 initmol:         1          1          1          1          1          1
Box:  1 inix,iniy,iniz:         2          2          2
Box idim hmatrix:    1 1   30.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   30.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   30.00000
 pmcb: 0.330000    
 pmcbmt: 0.166000    0.333000    0.500000    0.666000    0.833000     1.00000    
 pmall:  0.00000     0.00000     0.00000     0.00000     0.00000     0.00000    
 pmtracm: 0.670000    
 pmtcmt: 0.166000    0.333000    0.500000    0.666000    0.833000     1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt: 0.166000    0.333000    0.500000    0.666000    0.833000     1.00000    
 rmrot: 0.500000E-01
 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: advanced connectivity map                         
 nunit:            4
 nmaxcbmc:            4
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
 improper_assignment: none                          
 match_style: stereoselective               
   Building the input file for molecule type:     1
unit:    1 name:CH3*(sp3) 
unit:    2 name:CHc=c(sp2)
unit:    3 name:CHc=c(sp2)
unit:    4 name:CH3*(sp3) 
 special_torsion_count:            1
           1           2           3           4 cis            
Charges assigned for Molecule Type:    1
Unit:    1 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    2 nbname: CHc=c(sp2) Charge:    0.00000
Unit:    3 nbname: CHc=c(sp2) Charge:    0.00000
Unit:    4 nbname: CH3*(sp3)  Charge:    0.00000
Total charge for Molecule Type:    1 is:    0.00000
 input_style: advanced connectivity map                         
 nunit:            4
 nmaxcbmc:            4
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
 improper_assignment: none                          
 match_style: stereoselective               
   Building the input file for molecule type:     2
unit:    1 name:CH3*(sp3) 
unit:    2 name:CHc=c(sp2)
unit:    3 name:CHc=c(sp2)
unit:    4 name:CH3*(sp3) 
 special_torsion_count:            1
           4           3           2           1 trans          
Charges assigned for Molecule Type:    2
Unit:    1 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    2 nbname: CHc=c(sp2) Charge:    0.00000
Unit:    3 nbname: CHc=c(sp2) Charge:    0.00000
Unit:    4 nbname: CH3*(sp3)  Charge:    0.00000
Total charge for Molecule Type:    2 is:    0.00000
 input_style: advanced connectivity map                         
 nunit:            5
 nmaxcbmc:            5
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
 improper_assignment: none                          
 match_style: stereoselective               
   Building the input file for molecule type:     3
unit:    1 name:CH3*(sp3) 
unit:    2 name:CHc=c(sp2)
unit:    3 name:Ccc=c(sp2)
unit:    4 name:CH3*(sp3) 
unit:    5 name:CH3*(sp3) 
 special_torsion_count:            2
           1           2           3           4 trans          
           1           2           3           5 cis            
Charges assigned for Molecule Type:    3
Unit:    1 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    2 nbname: CHc=c(sp2) Charge:    0.00000
Unit:    3 nbname: Ccc=c(sp2) Charge:    0.00000
Unit:    4 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    5 nbname: CH3*(sp3)  Charge:    0.00000
Total charge for Molecule Type:    3 is:    0.00000
 input_style: advanced connectivity map                         
 nunit:            6
 nmaxcbmc:            6
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
 improper_assignment: none                          
 match_style: standard                      
   Building the input file for molecule type:     4
unit:    1 name:CHaa(aro) 
unit:    2 name:CHaa(aro) 
unit:    3 name:CHaa(aro) 
unit:    4 name:CHaa(aro) 
unit:    5 name:CHaa(aro) 
unit:    6 name:CHaa(aro) 
Charges assigned for Molecule Type:    4
Unit:    1 nbname: CHaa(aro)  Charge:    0.00000
Unit:    2 nbname: CHaa(aro)  Charge:    0.00000
Unit:    3 nbname: CHaa(aro)  Charge:    0.00000
Unit:    4 nbname: CHaa(aro)  Charge:    0.00000
Unit:    5 nbname: CHaa(aro)  Charge:    0.00000
Unit:    6 nbname: CHaa(aro)  Charge:    0.00000
Total charge for Molecule Type:    4 is:    0.00000
 input_style: advanced connectivity map                         
 nunit:            9
 nmaxcbmc:            9
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
 improper_assignment: none                          
 match_style: standard                      
   Building the input file for molecule type:     5
unit:    1 name:Caac(aro) 
unit:    2 name:CHaa(aro) 
unit:    3 name:CHaa(aro) 
unit:    4 name:CHaa(aro) 
unit:    5 name:CHaa(aro) 
unit:    6 name:CHaa(aro) 
unit:    7 name:CH2**(sp3)
unit:    8 name:CH2**(sp3)
unit:    9 name:CH3*(sp3) 
Charges assigned for Molecule Type:    5
Unit:    1 nbname: Caac(aro)  Charge:    0.00000
Unit:    2 nbname: CHaa(aro)  Charge:    0.00000
Unit:    3 nbname: CHaa(aro)  Charge:    0.00000
Unit:    4 nbname: CHaa(aro)  Charge:    0.00000
Unit:    5 nbname: CHaa(aro)  Charge:    0.00000
Unit:    6 nbname: CHaa(aro)  Charge:    0.00000
Unit:    7 nbname: CH2**(sp3) Charge:    0.00000
Unit:    8 nbname: CH2**(sp3) Charge:    0.00000
Unit:    9 nbname: CH3*(sp3)  Charge:    0.00000
Total charge for Molecule Type:    5 is:    0.00000
 input_style: advanced connectivity map                         
 nunit:           10
 nmaxcbmc:           10
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
 improper_assignment: none                          
 match_style: standard                      
   Building the input file for molecule type:     6
unit:    1 name:CHaa(aro) 
unit:    2 name:Caaa(aro) 
unit:    3 name:Caaa(aro) 
unit:    4 name:CHaa(aro) 
unit:    5 name:CHaa(aro) 
unit:    6 name:CHaa(aro) 
unit:    7 name:CHaa(aro) 
unit:    8 name:CHaa(aro) 
unit:    9 name:CHaa(aro) 
unit:   10 name:CHaa(aro) 
Charges assigned for Molecule Type:    6
Unit:    1 nbname: CHaa(aro)  Charge:    0.00000
Unit:    2 nbname: Caaa(aro)  Charge:    0.00000
Unit:    3 nbname: Caaa(aro)  Charge:    0.00000
Unit:    4 nbname: CHaa(aro)  Charge:    0.00000
Unit:    5 nbname: CHaa(aro)  Charge:    0.00000
Unit:    6 nbname: CHaa(aro)  Charge:    0.00000
Unit:    7 nbname: CHaa(aro)  Charge:    0.00000
Unit:    8 nbname: CHaa(aro)  Charge:    0.00000
Unit:    9 nbname: CHaa(aro)  Charge:    0.00000
Unit:   10 nbname: CHaa(aro)  Charge:    0.00000
Total charge for Molecule Type:    6 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
 Determining cyclic subunits for molecule type          2
 Determining cyclic subunits for molecule type          3
 Determining cyclic subunits for molecule type          4
 Determining cyclic subunits for molecule type          5
 Determining cyclic subunits for molecule type          6
Default total charge on molecule   1 is   0.00000
Default total charge on molecule   2 is   0.00000
Default total charge on molecule   3 is   0.00000
Default total charge on molecule   4 is   0.00000
Default total charge on molecule   5 is   0.00000
Default total charge on molecule   6 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      1 Style: Fixed  Length: 1.5400
Type:      2 Style: Fixed  Length: 1.3300
Type:      3 Style: Fixed  Length: 1.4000
Angle Types
Type:   1 Style: Standard Harmonic  Angle:    114.000 Constant:    31250.0
Type:   4 Style: Standard Harmonic  Angle:    119.700 Constant:    35210.0
Type:   5 Style: Fixed Angle  Angle:    120.000
Torsion Types
Type:   1 Style: Old UA OPLS Cosine Series
          k0:       0.0 k1:     355.0 k2:     -68.2 k3:     791.3
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  18 Style: Harmonic  Angle:3.1416 k    13400.0
Type:  19 Style: Harmonic  Angle:0.0000 k    12400.0
Type:  20 Style: TraPPE simple cosine 
          e0     131.00e1       3.14
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  22 Style: Multiple Rigid Torsions
          Number of allowed Torsions:   2
          Torsion(1):    3.14159
          Torsion(2):    0.00000
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Improper Torsion Types
   No Improper Types
 Canonical 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    56.1076 g/mol
Molecular mass for molecule type     2 is    56.1076 g/mol
Molecular mass for molecule type     3 is    70.1342 g/mol
Molecular mass for molecule type     4 is    78.1146 g/mol
Molecular mass for molecule type     5 is   120.1948 g/mol
Molecular mass for molecule type     6 is   128.1748 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    0.03333    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.03333    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.03333
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    2
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    3
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    4
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    5
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    6
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
   3 CH3*(sp3)     3 CH3*(sp3)      3.7500    98.0000     0.0000     0.0000     0.0000
   3 CH3*(sp3)     4 CH2**(sp3)     3.8500    67.1416     0.0000     0.0000     0.0000
   3 CH3*(sp3)     9 CHc=c(sp2)     3.7400    67.8675     0.0000     0.0000     0.0000
   3 CH3*(sp3)    11 CHaa(aro)      3.7225    70.3491     0.0000     0.0000     0.0000
   3 CH3*(sp3)    14 Ccc=c(sp2)     3.8000    44.2719     0.0000     0.0000     0.0000
   3 CH3*(sp3)    16 Caac(aro)      3.8150    45.3652     0.0000     0.0000     0.0000
   3 CH3*(sp3)    17 Caaa(aro)      3.7250    54.2218     0.0000     0.0000     0.0000
   4 CH2**(sp3)    4 CH2**(sp3)     3.9500    46.0000     0.0000     0.0000     0.0000
   4 CH2**(sp3)    9 CHc=c(sp2)     3.8400    46.4973     0.0000     0.0000     0.0000
   4 CH2**(sp3)   11 CHaa(aro)      3.8225    48.1975     0.0000     0.0000     0.0000
   4 CH2**(sp3)   14 Ccc=c(sp2)     3.9000    30.3315     0.0000     0.0000     0.0000
   4 CH2**(sp3)   16 Caac(aro)      3.9150    31.0805     0.0000     0.0000     0.0000
   4 CH2**(sp3)   17 Caaa(aro)      3.8250    37.1484     0.0000     0.0000     0.0000
   9 CHc=c(sp2)    9 CHc=c(sp2)     3.7300    47.0000     0.0000     0.0000     0.0000
   9 CHc=c(sp2)   11 CHaa(aro)      3.7125    48.7186     0.0000     0.0000     0.0000
   9 CHc=c(sp2)   14 Ccc=c(sp2)     3.7900    30.6594     0.0000     0.0000     0.0000
   9 CHc=c(sp2)   16 Caac(aro)      3.8050    31.4166     0.0000     0.0000     0.0000
   9 CHc=c(sp2)   17 Caaa(aro)      3.7150    37.5500     0.0000     0.0000     0.0000
  11 CHaa(aro)    11 CHaa(aro)      3.6950    50.5000     0.0000     0.0000     0.0000
  11 CHaa(aro)    14 Ccc=c(sp2)     3.7725    31.7805     0.0000     0.0000     0.0000
  11 CHaa(aro)    16 Caac(aro)      3.7875    32.5653     0.0000     0.0000     0.0000
  11 CHaa(aro)    17 Caaa(aro)      3.6975    38.9230     0.0000     0.0000     0.0000
  14 Ccc=c(sp2)   14 Ccc=c(sp2)     3.8500    20.0000     0.0000     0.0000     0.0000
  14 Ccc=c(sp2)   16 Caac(aro)      3.8650    20.4939     0.0000     0.0000     0.0000
  14 Ccc=c(sp2)   17 Caaa(aro)      3.7750    24.4949     0.0000     0.0000     0.0000
  16 Caac(aro)    16 Caac(aro)      3.8800    21.0000     0.0000     0.0000     0.0000
  16 Caac(aro)    17 Caaa(aro)      3.7900    25.0998     0.0000     0.0000     0.0000
  17 Caaa(aro)    17 Caaa(aro)      3.7000    30.0000     0.0000     0.0000     0.0000

Number of MC cycles:                    1
Number of molecules:                    6
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box          6
Molecules of type   1 :          1
Molecules of type   2 :          1
Molecules of type   3 :          1
Molecules of type   4 :          1
Molecules of type   5 :          1
Molecules of type   6 :          1
 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              815.995 [K]         1.62156 [kcal/mol]
    regular               815.995 [K]         1.62156 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion           1523.429 [K]         3.02738 [kcal/mol]
    regular              1523.429 [K]         3.02738 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -649.302 [K]        -1.29030 [kcal/mol]
    intramolecular       -607.236 [K]        -1.20671 [kcal/mol]
    2-body nonbond        -17.689 [K]        -0.03515 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -24.377 [K]        -0.04844 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              1690.1225 [K]             3.358638 [kcal/mol]
 initial virial pressure in box  1 =         879.86

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1  0.5194E+03  0.2700E+05        879.9     1    1    1    1    1    1

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      30.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      30.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      30.00000

* Configurational-Bias REGROWTH Moves *
 Molecule type:    3 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        4         1         1         1    100.00    100.00

* COM Translation Moves *
Molecule:  2 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
Molecule:  2 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
Molecule:  3 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
Molecule:  6 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box          6
Molecules of type   1 :          1
Molecules of type   2 :          1
Molecules of type   3 :          1
Molecules of type   4 :          1
Molecules of type   5 :          1
Molecules of type   6 :          1
 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              297.044 [K]         0.59029 [kcal/mol]
    regular               297.044 [K]         0.59029 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion            870.283 [K]         1.72944 [kcal/mol]
    regular               870.283 [K]         1.72944 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -647.884 [K]        -1.28749 [kcal/mol]
    intramolecular       -607.236 [K]        -1.20671 [kcal/mol]
    2-body nonbond        -16.271 [K]        -0.03233 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -24.377 [K]        -0.04844 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           519.44238071 [K]         1.0322441285 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.27000E+02
 Volume^2               nm^6       0.72900E+03
 Molecule Number                1        1.000
 Molecule Number                2        1.000
 Molecule Number                3        1.000
 Molecule Number                4        1.000
 Molecule Number                5        1.000
 Molecule Number                6        1.000
 Molar Volume         ml/mol       0.27099E+04
 Specific Density       g/ml        0.03129450
 Number Density         nm-3    1      0.03704
 Number Density         nm-3    2      0.03704
 Number Density         nm-3    3      0.03704
 Number Density         nm-3    4      0.03704
 Number Density         nm-3    5      0.03704
 Number Density         nm-3    6      0.03704
 Mole Fraction                  1    0.1666667
 Mole Fraction                  2    0.1666667
 Mole Fraction                  3    0.1666667
 Mole Fraction                  4    0.1666667
 Mole Fraction                  5    0.1666667
 Mole Fraction                  6    0.1666667
 Radius of Gyration        A    1    1.3429141
 Radius of Gyration        A    2    1.5104104
 Radius of Gyration        A    3    1.5702704
 Radius of Gyration        A    4    1.4000000
 Radius of Gyration        A    5    2.3340598
 Radius of Gyration        A    6    2.0182903
 Ideal Pressure          kPa       0.92071E+03
 Ideal p_i <N/V>kT       kPa    1  0.15345E+03
 Ideal p_i <N/V>kT       kPa    2  0.15345E+03
 Ideal p_i <N/V>kT       kPa    3  0.15345E+03
 Ideal p_i <N/V>kT       kPa    4  0.15345E+03
 Ideal p_i <N/V>kT       kPa    5  0.15345E+03
 Ideal p_i <N/V>kT       kPa    6  0.15345E+03
 Total Classical           K        0.1495E+04
 Inter vdw                 K       -0.4159E+02
 Angle                     K        0.7295E+03
 Torsion                   K        0.1415E+04
 Intra vdw                 K       -0.6072E+03
 External Field            K        0.0000E+00
 Vibration                 K        0.0000E+00
 Coulomb                   K        0.0000E+00
 Tail vdw                  K       -0.2438E+02
 Solvation                 K        0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00
 U                    kJ/mol        0.1243E+02
 C_v: T^2<H^2>-<H>^2 J/K mol        0.1759E+02
