 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/uVT_Ethane/                                                                    
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: uvt                           
 temperature:  256.000    
 nmolty:            1
 nmolectyp:          200
 chempot:  14359.4    
 numboxes:            1
 stepstyle: moves   
 nstep:          100
 printfreq:           10
 blocksize:           20
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:       100000
 louthist:  T
 hist_label:            1
 hist_suffix: d
 hist_nequil:           10
 histcalcfreq:            5
 histdumpfreq:           10
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Amber96                                                           
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  T
 rmin:  1.00000    
 rcut:  10.0000    
 rcutin:  10.0000    
 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
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:         1
Box:  1 inix,iniy,iniz:         5          5          5
Box idim hmatrix:    1 1   22.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   22.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   22.00000
 pmuvtcbswap: 0.250000    
 pmuvtcbmt:  1.00000    
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  5.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  5.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  5.00000    
 pmcb: 0.500000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmback:  0.00000    
 pmbkmt:  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:  3.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  3.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.750000    
 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: default ideal                 
 input_style: basic connectivity map                            
 nunit:            8
 nmaxcbmc:            8
 lpdbnames:  F
   using the Amber96    force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:CT         charge:  -0.19260
unit:    2 name:CT         charge:  -0.19260
unit:    3 name:HC         charge:   0.06420
unit:    4 name:HC         charge:   0.06420
unit:    5 name:HC         charge:   0.06420
unit:    6 name:HC         charge:   0.06420
unit:    7 name:HC         charge:   0.06420
unit:    8 name:HC         charge:   0.06420
 Verifying input structures are consistent
Determining CBMC bond distributions
 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:     40 Style: Standard Harmonic Length: 1.5260 Constant:   155997.1
Type:     42 Style: Standard Harmonic Length: 1.0900 Constant:   171093.6
Angle Types
Type:   9 Style: Standard Harmonic  Angle:    109.500 Constant:    25160.8
Type:  84 Style: Standard Harmonic  Angle:    109.500 Constant:    17612.6
Torsion Types
Type:  23 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:      78.3 m:3.0 d: 0.0000000
          with 1-4 vdw and scaled (0.833) 1-4 coulomb
Improper Torsion Types
   No Improper Types
 Grand 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    30.0700 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    0.04545    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.04545    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.04545
Box:     1 Initial calp:    0.25455
Box:     1 Initial kmax:     5
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
  13 CT           13 CT             3.3997    55.0519     0.0000     3.3997    27.5259
  13 CT           23 HC             3.0246    20.8552     0.0000     3.0246    10.4276
  23 HC           23 HC             2.6495     7.9005     0.0000     2.6495     3.9503

Number of MC moves:                  100
Number of molecules:                  200
Temperature [K]:       256.00000

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration          492.504 [K]         0.97871 [kcal/mol]
    regular               492.504 [K]         0.97871 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             2976.630 [K]         5.91521 [kcal/mol]
    regular              2976.630 [K]         5.91521 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion           2333.222 [K]         4.63662 [kcal/mol]
    regular              2333.222 [K]         4.63662 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond             -0.646 [K]        -0.00128 [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.          -0.646 [K]        -0.00128 [kcal/mol]
 total coulombic           -0.074 [K]        -0.00015 [kcal/mol]
    real space              0.000 [K]         0.00000 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.           0.000 [K]         0.00000 [kcal/mol]
    self                -2373.821 [K]        -4.71729 [kcal/mol]
    correction           2361.191 [K]         4.69220 [kcal/mol]
    recip sum              12.556 [K]         0.02495 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              5801.6355 [K]            11.529102 [kcal/mol]
 initial virial pressure in box  1 =         330.62

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

Move       Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
        10 B: 1 -0.5226E-11  0.1065E+05        330.6     0
        20 B: 1  0.1063E+05  0.1065E+05        657.9     2
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.10648000E+05
BA Box: 1 V^2 [A^6] 0.11337990E+09
BA Box: 1 Specific density [g/ml] 0.53928610E-02
BA Box: 1 Virial Pressure      [kPa] 0.65790667E+03
BA Box: 1 Total Classical 0.59981872E+04
BA Box: 1 Inter vdw       -.21984353E+01
BA Box: 1 Angle           0.22417781E+04
BA Box: 1 Torsion         0.26194548E+04
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.11392224E+04
BA Box: 1 Coulomb         -.69760195E-01
BA Box: 1 Tail vdw        -.15185137E+01
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.14252143E+05
BA Box: 1 Number density [nm-3] Type   1 0.10800150E+00
BA Box: 1 Mol Fraction Type   1 0.65000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.66460685E+03
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.66462163E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.66459316E+03
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.69629096E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.69630843E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.69629511E+03
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.67005415E+01
BA Box: 1 Radius of Gyration Type:  1        0.95874
        30 B: 1  0.5503E+04  0.1065E+05        657.9     1
        40 B: 1  0.8910E+04  0.1065E+05        658.0     2
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.10648000E+05
BA Box: 1 V^2 [A^6] 0.11337990E+09
BA Box: 1 Specific density [g/ml] 0.75031110E-02
BA Box: 1 Virial Pressure      [kPa] 0.65795590E+03
BA Box: 1 Total Classical 0.75254643E+04
BA Box: 1 Inter vdw       -.14205693E+02
BA Box: 1 Angle           0.26322924E+04
BA Box: 1 Torsion         0.37096249E+04
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.11978423E+04
BA Box: 1 Coulomb         -.89596766E-01
BA Box: 1 Tail vdw        -.18739105E+01
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.14333352E+05
BA Box: 1 Number density [nm-3] Type   1 0.15026296E+00
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.66467820E+03
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.66462118E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.66466995E+03
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.69597173E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.69601329E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.69602142E+03
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.67005415E+01
BA Box: 1 Radius of Gyration Type:  1        0.96321
        50 B: 1  0.9278E+04  0.1065E+05        658.0     2
        60 B: 1  0.1225E+05  0.1065E+05       1174.8     3
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.10648000E+05
BA Box: 1 V^2 [A^6] 0.11337990E+09
BA Box: 1 Specific density [g/ml] 0.12192555E-01
BA Box: 1 Virial Pressure      [kPa] 0.11748052E+04
BA Box: 1 Total Classical 0.11280283E+05
BA Box: 1 Inter vdw       -.70742435E+02
BA Box: 1 Angle           0.36279981E+04
BA Box: 1 Torsion         0.54777642E+04
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.22486443E+04
BA Box: 1 Coulomb         -.33810056E+01
BA Box: 1 Tail vdw        -.47170850E+01
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.14258071E+05
BA Box: 1 Number density [nm-3] Type   1 0.24417731E+00
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.14875380E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.10841872E+04
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.99791899E+03
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.57781740E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.28660385E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.11222406E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.15076218E+02
BA Box: 1 Radius of Gyration Type:  1        0.96918
        70 B: 1  0.9811E+04  0.1065E+05       1174.8     2
        80 B: 1  0.1370E+05  0.1065E+05        629.6     3
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.10648000E+05
BA Box: 1 V^2 [A^6] 0.11337990E+09
BA Box: 1 Specific density [g/ml] 0.11489139E-01
BA Box: 1 Virial Pressure      [kPa] 0.62956865E+03
BA Box: 1 Total Classical 0.11009673E+05
BA Box: 1 Inter vdw       -.19887549E+03
BA Box: 1 Angle           0.42660182E+04
BA Box: 1 Torsion         0.50475460E+04
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.18982040E+04
BA Box: 1 Coulomb         -.32201220E+01
BA Box: 1 Tail vdw        -.40386002E+01
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.14394359E+05
BA Box: 1 Number density [nm-3] Type   1 0.23009016E+00
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.71079265E+03
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.52892288E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.69421908E+03
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.14163566E+04
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.13441345E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.67300175E+03
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.15076218E+02
BA Box: 1 Radius of Gyration Type:  1        0.96981
        90 B: 1  0.8314E+04  0.1065E+05        629.6     2
       100 B: 1  0.9965E-07  0.1065E+05         -0.0     0
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.10648000E+05
BA Box: 1 V^2 [A^6] 0.11337990E+09
BA Box: 1 Specific density [g/ml] 0.44549722E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.40518561E+04
BA Box: 1 Inter vdw       -.10728545E+01
BA Box: 1 Angle           0.14178891E+04
BA Box: 1 Torsion         0.19059305E+04
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.72919858E+03
BA Box: 1 Coulomb         -.89342384E-01
BA Box: 1 Tail vdw        -.10661904E+01
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.14223714E+05
BA Box: 1 Number density [nm-3] Type   1 0.89218633E-01
BA Box: 1 Mol Fraction Type   1 0.60000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.96854

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      22.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      22.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      22.00000

* Grand Canonical Ensemble SWAP Moves *
Molecule type:     1
  From box  1 to box  0 Attempted:      19 Grown:      18 Accepted:      13
  From box  0 to box  1 Attempted:      14 Grown:      14 Accepted:      12

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        6         4         4         2    100.00     50.00
        7        11        11         5    100.00     45.45

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             19. Accepted:             19. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             21. Accepted:             21. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box          0
Molecules of type   1 :          0
 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                0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [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              0.000 [K]         0.00000 [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.           0.000 [K]         0.00000 [kcal/mol]
 total coulombic            0.000 [K]         0.00000 [kcal/mol]
    real space              0.000 [K]         0.00000 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.           0.000 [K]         0.00000 [kcal/mol]
    self                    0.000 [K]         0.00000 [kcal/mol]
    correction              0.000 [K]         0.00000 [kcal/mol]
    recip sum               0.000 [K]         0.00000 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             0.00000000 [K]         0.0000000000 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.10648E+02
 Volume^2               nm^6       0.11338E+03
 Molecule Number                1        1.750
 Molar Volume         ml/mol       0.36642E+04
 Specific Density       g/ml        0.00820653
 Number Density         nm-3    1      0.16435
 Mole Fraction                  1    0.8500000
 Radius of Gyration        A    1    0.9668247
 Virial Pressure         kPa       0.62405E+03
 Virial S_xx             kPa       0.70552E+03
 Virial S_yy             kPa       0.58847E+03
 Virial S_zz             kPa       0.60428E+03
 Virial S_xy             kPa       0.67729E+03
 Virial S_xz             kPa       0.60461E+03
 Virial S_yz             kPa       0.63751E+03
 Virial P_tail           kPa       -.87107E+01
 Virial p_i <x_i><p_v>   kPa    1  0.53044E+03
 Ideal Pressure          kPa       0.58106E+03
 Ideal p_i <N/V>kT       kPa    1  0.58106E+03
 Total Classical           K        0.7973E+04
 Inter vdw                 K       -0.5742E+02
 Angle                     K        0.2837E+04
 Torsion                   K        0.3752E+04
 Intra vdw                 K        0.0000E+00
 External Field            K        0.0000E+00
 Vibration                 K        0.1443E+04
 Coulomb                   K       -0.1370E+01
 Tail vdw                  K       -0.2643E+01
 Solvation                 K        0.0000E+00
 u (Density)               K    1    -3470.637
 u (NVT Insertion)         K    1    17664.905
 u (NpT Insertion)         K    1    17664.905
 u (Den. + NVT Insert)     K    1    14194.268
 u (Den. + NpT Insert)     K    1    14194.268
 u (Gibbs Total)           K    1    14289.291
 G: Sum{<u_i><N_i>}   kJ/mol        0.2079E+03
 U                    kJ/mol        0.6629E+02
 pV: <p><V>           kJ/mol        0.4000E+01
 H: <U> + <p><V>      kJ/mol        0.7029E+02
 H: <U + pV>          kJ/mol        0.7965E+02
 S: (<H> - <G>)/T   kJ/K mol       -0.5376E+00
 Z: <p><V>/<N>RT                      1.073975

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.82065E-02  0.31353E-02
 Virial Pressure              kPa        1  0.62405E+03  0.37285E+03
 Virial S_xx                  kPa        1  0.70552E+03  0.47174E+03
 Virial S_yy                  kPa        1  0.58847E+03  0.34848E+03
 Virial S_zz                  kPa        1  0.60428E+03  0.32726E+03
 Virial S_xy                  kPa        1  0.67729E+03  0.45068E+03
 Virial S_xz                  kPa        1  0.60461E+03  0.45395E+03
 Virial S_yz                  kPa        1  0.63751E+03  0.36042E+03
 Virial P_tail                kPa        1 -0.87107E+01  0.57445E+01
 Total Classical                K        1  0.79731E+04  0.28155E+04
 Inter vdw                      K        1 -0.57419E+02  0.75205E+02
 Angle                          K        1  0.28372E+04  0.10078E+04
 Torsion                        K        1  0.37521E+04  0.13674E+04
 Intra vdw                      K        1  0.00000E+00  0.00000E+00
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.14426E+04  0.55103E+03
 Coulomb                        K        1 -0.13700E+01  0.15772E+01
 Tail vdw                       K        1 -0.26429E+01  0.14555E+01
 Solvation                      K        1  0.00000E+00  0.00000E+00
 u (Gibbs Total)                K    1   1    14292.327       62.593
 u (NpT Insertion)              K    1   1    17669.984       57.376
 u (NVT Insertion)              K    1   1    17669.984       57.376
 Number Density              nm-3    1   1  0.16435E+00  0.62789E-01
 Mole Fraction                       1   1    0.8500000    0.1843909
 Molarity                       M    1   1  0.27301E+00  0.10430E+00
 Radius of Gyration             A    1   1      0.96590      0.00428

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.59981872E+04 0.53928610E-02 0.65790667E+03 0.65000000
    2 0.75254643E+04 0.75031110E-02 0.65795590E+03 1.00000000
    3 0.11280283E+05 0.12192555E-01 0.11748052E+04 1.00000000
    4 0.11009673E+05 0.11489139E-01 0.62956865E+03 1.00000000
    5 0.40518561E+04 0.44549722E-02 0.00000000E+00 0.60000000
