TACC: Starting up job 5479462
TACC: Starting parallel tasks...
 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2015-07-06 15:45:39.591
 ***** ** ***  *** **   PROGRAM STARTED ON        c467-503.stampede.tacc.utexas.
 **    ****   ******    PROGRAM STARTED BY                                  root
 ***** **    ** ** **   PROGRAM PROCESS ID                                 84522
  **** **  *******  **  PROGRAM STARTED IN /work/02994/hgchem/Kcompile/cp2k-2.5.
                                           1/tests/MC/regtest/newregtest/GEMC_NV
                                           T

 CP2K| version string:                                        CP2K version 2.5.1
 CP2K| source code revision number:                                    svn:13632
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                          Wed Mar 11 15:11:01 CDT 2015
 CP2K| Program compiled on                       login1.stampede.tacc.utexas.edu
 CP2K| Program compiled for                                   Linux-x86-64-intel
 CP2K| Input file name                                         GEMC_NVT_box1.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                      GTH_BASIS_SETS
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                     H2O_MC
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                             MC
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              28113964      28113964      28555464      28440374
 MEMORY| Buffers                  5344          2516          5344          3303
 MEMORY| Cached                 402012         48176        402012        139575
 MEMORY| Slab                   594708        506092        594708        535596
 MEMORY| SReclaimable            14880         11252         14880         12379
 MEMORY| MemLikelyFree        28536200      28536200      28626316      28595631


 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                      GTH_BASIS_SETS
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                     H2O_MC
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                             MC
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              27702292      27702292      28138916      28024704
 MEMORY| Buffers                  5352          2516          5352          3305
 MEMORY| Cached                 407840         57372        407840        146525
 MEMORY| Slab                   595824        508324        595824        536961
 MEMORY| SReclaimable            15448         11252         15448         12693
 MEMORY| MemLikelyFree        28130932      28130932      28216560      28187227


 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF
 
 
******************************** Begin BOX  1  *******************************
 
 MC| Monte Carlo Protocol 
 MC| total number of steps                                                     5
 MC| pmvolume                                                              0.050
 MC| pmvol_box                                                             1.000
 MC| pmhmc                                                                 0.000
 MC| pmhmc_box                                                             1.000
 MC| pmswap                                                                0.200
 MC| pmavbmc                                                               0.000
 MC| pmtraion                                                              0.300
 MC| pmtrans                                                               0.600
 MC| iupvolume                                                               100
 MC| nvirial                                                                1000
 MC| iuptrans                                                                100
 MC| iprint                                                                    1
 MC| ensemble                                                           GEMC_NVT
 MC| pmswap_mol                                                           1.0000
 MC| pmavbmc_mol                                                          1.0000
 MC| pbias                                                                0.5000
 MC| pmtraion_mol                                                         1.0000
 MC| pmtrans_mol                                                          1.0000
 MC| pmrot_mol                                                            1.0000
 MC| eta [K]                                                              0.0000
 MC| rmbond [angstroms]                                                   0.0740
 MC| rmangle [degrees]                                                    3.0000
 MC| rmdihedral [degrees]                                                 3.0000
 MC| rmtrans [angstroms]                                                  0.3800
 MC| rmrot [degrees]                                                     26.0000
 MC| AVBMC target atom                                                  1
 MC| AVBMC inner cutoff [ang]                                             1.0000
 MC| AVBMC outer cutoff [ang]                                             5.0000
 MC| Name of restart file:                               mc_restart_1
 MC| Name of output coordinate file:       GEMC_NVT_box1.inp.coordinates
 MC| Name of output data file:             GEMC_NVT_box1.inp.data
 MC| Name of output molecules file:        GEMC_NVT_box1.inp.molecules
 MC| Name of output moves file:            GEMC_NVT_box1.inp.moves
 MC| Name of output energy file:           GEMC_NVT_box1.inp.energy
 MC| Name of output cell file:             GEMC_NVT_box1.inp.cell
 MC| Name of output displacement file:     GEMC_NVT_box1.inp.max_displacements
 MC| rmvolume [cubic angstroms]                                          100.500
 MC| Temperature [K]                                                      398.00
 MC| Pressure [bar]                                                      1.01300
 MC| The moves will be biased.
 MC|    8 moves will be attempted before a Quickstep energy calculation
 MC|      takes place.
 MC|  640 swap insertions will be attempted per molecular swap move
 
 
******************************** Begin BOX  2  *******************************
 
 MC| Monte Carlo Protocol 
 MC| total number of steps                                                     5
 MC| pmvolume                                                              0.050
 MC| pmvol_box                                                             1.000
 MC| pmhmc                                                                 0.000
 MC| pmhmc_box                                                             1.000
 MC| pmswap                                                                0.200
 MC| pmavbmc                                                               0.000
 MC| pmtraion                                                              0.300
 MC| pmtrans                                                               0.600
 MC| iupvolume                                                               100
 MC| nvirial                                                                1000
 MC| iuptrans                                                                100
 MC| iprint                                                                    1
 MC| ensemble                                                           GEMC_NVT
 MC| pmswap_mol                                                           1.0000
 MC| pmavbmc_mol                                                          1.0000
 MC| pbias                                                                0.5000
 MC| pmtraion_mol                                                         1.0000
 MC| pmtrans_mol                                                          1.0000
 MC| pmrot_mol                                                            1.0000
 MC| eta [K]                                                              0.0000
 MC| rmbond [angstroms]                                                   0.0740
 MC| rmangle [degrees]                                                    3.0000
 MC| rmdihedral [degrees]                                                 3.0000
 MC| rmtrans [angstroms]                                                  0.3800
 MC| rmrot [degrees]                                                     26.0000
 MC| AVBMC target atom                                                  1
 MC| AVBMC inner cutoff [ang]                                             1.0000
 MC| AVBMC outer cutoff [ang]                                             5.0000
 MC| Name of restart file:                               mc_restart_2
 MC| Name of output coordinate file:       GEMC_NVT_box2.inp.coordinates
 MC| Name of output data file:             GEMC_NVT_box2.inp.data
 MC| Name of output molecules file:        GEMC_NVT_box2.inp.molecules
 MC| Name of output moves file:            GEMC_NVT_box2.inp.moves
 MC| Name of output energy file:           GEMC_NVT_box2.inp.energy
 MC| Name of output cell file:             GEMC_NVT_box2.inp.cell
 MC| Name of output displacement file:     GEMC_NVT_box2.inp.max_displacements
 MC| rmvolume [cubic angstroms]                                          100.500
 MC| Temperature [K]                                                      398.00
 MC| Pressure [bar]                                                      1.01300
 MC| The moves will be biased.
 MC|    8 moves will be attempted before a Quickstep energy calculation
 MC|      takes place.
 MC|  640 swap insertions will be attempted per molecular swap move
Ignoring some input for box 2, and using the values for box 1 for the following variables:
nstep,iupvolume,iuptrans,nmoves,nswapmoves,iprint,lbias,lstop,temperature,pressure
pmvolume,pmtraion,pmtrans,BETA,rcut,lrestart
pmtraion_mol,pmtrans_mol,pmrot_mol,pmswap_mol,avbmc_atom
avbmc_rmin,avmbc_rmax,pmavbmc_mol,pbias,pmswap
 
 
 Beginning the Monte Carlo calculation.
 
 

 Number of electrons:                                                        504
 Number of occupied orbitals:                                                252
 Number of molecular orbitals:                                               252

 Number of orbital functions:                                               2520
 Number of independent orbital functions:                                   2520

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    1.4     1.22552352     -1075.9078206827 -1.08E+03
     2 P_Mix/Diag. 0.40E+00    1.4     0.70031091     -1079.4871683247 -3.58E+00
     3 P_Mix/Diag. 0.40E+00    1.4     0.42564408     -1081.7204553192 -2.23E+00
     4 P_Mix/Diag. 0.40E+00    1.4     0.25346718     -1083.0523734204 -1.33E+00
     5 P_Mix/Diag. 0.40E+00    1.4     0.15168134     -1083.8488411238 -7.96E-01
     6 P_Mix/Diag. 0.40E+00    1.4     0.09065274     -1084.3260845200 -4.77E-01
     7 DIIS/Diag.  0.86E-03    1.4     0.05399064     -1084.6123164557 -2.86E-01
     8 DIIS/Diag.  0.24E-03    1.4     0.00002063     -1085.0417217674 -4.29E-01
     9 DIIS/Diag.  0.23E-03    1.4     0.00054446     -1085.0417218883 -1.21E-07
    10 DIIS/Diag.  0.56E-03    1.4     0.00042214     -1085.0417225983 -7.10E-07
    11 DIIS/Diag.  0.11E-03    1.4     0.00007769     -1085.0417235458 -9.47E-07
    12 DIIS/Diag.  0.41E-04    1.4     0.00005134     -1085.0417236129 -6.72E-08
    13 DIIS/Diag.  0.35E-04    1.4     0.00002572     -1085.0417236160 -3.12E-09
    14 DIIS/Diag.  0.35E-05    1.4     0.00000602     -1085.0417236190 -2.98E-09

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:       -503.9999990777        0.0000009223
  Core density on regular grids:              503.9999999832       -0.0000000168
  Total charge density on r-space grids:        0.0000009054
  Total charge density g-space grids:           0.0000009054

  Overlap energy of the core charge distribution:               0.00000185629188
  Self energy of the core charge distribution:              -2806.05882150010393
  Core Hamiltonian energy:                                    817.04935979941035
  Hartree energy:                                            1169.49223347086286
  Exchange-correlation energy:                               -265.25015072805672
  Dispersion energy:                                           -0.27434651742161

  Total energy:                                             -1085.04172361901715

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1085.041723619017148

 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                              bias_template
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              26226608      26226608      26711184      26565394
 MEMORY| Buffers                  5352          2540          5352          3325
 MEMORY| Cached                 471772        112952        471772        209550
 MEMORY| Slab                   598420        511292        598420        539675
 MEMORY| SReclaimable            15620         11600         15620         12958
 MEMORY| MemLikelyFree        26719352      26719352      26838552      26791227



                      ************* ******** ***********   
                     ************* **********************  
                     ****     **** ****      ***********   
                     ******** ****  *******     ****       
                     *******  ****   *******   ****        
                     ****     ****       ****  ****        
                     ****     **** **********  ****        
                      ****     **** ********    ****       
                     FRONTIERS IN SIMULATION TECHNOLOGY    
                                                           
                        C.J. Mundy, S. Balasubramanian,    
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                      IFW Kuo, T. Laino, J. VandeVondele   
                                 Version 1.0               

                                                           


 EWALD| Summation is done by:                                              EWALD
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.2500
 EWALD| Real Space Cutoff [          ANGSTROM]                           13.4957
 EWALD| G-space max. Miller index                         25        25        25
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 *** 15:46:06 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***


 *** 15:46:06 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***

 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            1

 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            2

 SPLINE_INFO| Done

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952371460656463


 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 40
 Number of independent orbital functions:                                     40

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.1     1.25376103       -17.0480174813 -1.70E+01
     2 P_Mix/Diag. 0.40E+00    0.1     0.69034958       -17.1097168582 -6.17E-02
     3 P_Mix/Diag. 0.40E+00    0.1     0.42276281       -17.1479143418 -3.82E-02
     4 P_Mix/Diag. 0.40E+00    0.1     0.25051657       -17.1704557238 -2.25E-02
     5 P_Mix/Diag. 0.40E+00    0.1     0.14967696       -17.1838468597 -1.34E-02
     6 P_Mix/Diag. 0.40E+00    0.1     0.08916125       -17.1918405168 -7.99E-03
     7 DIIS/Diag.  0.69E-03    0.1     0.05268422       -17.1966244239 -4.78E-03
     8 DIIS/Diag.  0.49E-04    0.2     0.00009846       -17.2037875294 -7.16E-03
     9 DIIS/Diag.  0.26E-04    0.1     0.00007084       -17.2037875310 -1.66E-09
    10 DIIS/Diag.  0.27E-04    0.1     0.00004450       -17.2037875310  5.20E-11
    11 DIIS/Diag.  0.31E-05    0.1     0.00000414       -17.2037875316 -6.55E-10

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:         -8.0000001773       -0.0000001773
  Core density on regular grids:                7.9999999998       -0.0000000002
  Total charge density on r-space grids:       -0.0000001775
  Total charge density g-space grids:          -0.0000001775

  Overlap energy of the core charge distribution:               0.00000019606246
  Self energy of the core charge distribution:                -44.54061621428736
  Core Hamiltonian energy:                                     13.05349187694914
  Hartree energy:                                              18.51588909908360
  Exchange-correlation energy:                                 -4.23252405905367
  Dispersion energy:                                           -0.00002843036934

  Total energy:                                               -17.20378753161517

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.203787531615170

 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                              bias_template
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              25744868      25744868      26230792      26085135
 MEMORY| Buffers                  5352          2540          5352          3325
 MEMORY| Cached                 474112        117572        474112        212522
 MEMORY| Slab                   598904        512280        598904        540257
 MEMORY| SReclaimable            15676         11644         15676         12988
 MEMORY| MemLikelyFree        26240008      26240008      26362824      26313970



                      ************* ******** ***********   
                     ************* **********************  
                     ****     **** ****      ***********   
                     ******** ****  *******     ****       
                     *******  ****   *******   ****        
                     ****     ****       ****  ****        
                     ****     **** **********  ****        
                      ****     **** ********    ****       
                     FRONTIERS IN SIMULATION TECHNOLOGY    
                                                           
                        C.J. Mundy, S. Balasubramanian,    
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                      IFW Kuo, T. Laino, J. VandeVondele   
                                 Version 1.0               

                                                           


 EWALD| Summation is done by:                                              EWALD
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.2500
 EWALD| Real Space Cutoff [          ANGSTROM]                           13.4957
 EWALD| G-space max. Miller index                         25        25        25
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***


 *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***

 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            1

 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            2

 SPLINE_INFO| Done

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000117452999278

 
 ------- On Monte Carlo Step            1
 Attempting a swap move
 
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                              bias_template
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              25552544      25552544      26036236      25892067
 MEMORY| Buffers                  5352          2540          5352          3325
 MEMORY| Cached                 474112        117572        474112        212522
 MEMORY| Slab                   598904        512280        598904        540257
 MEMORY| SReclaimable            15676         11644         15676         12988
 MEMORY| MemLikelyFree        26047684      26047684      26168268      26120902



                      ************* ******** ***********   
                     ************* **********************  
                     ****     **** ****      ***********   
                     ******** ****  *******     ****       
                     *******  ****   *******   ****        
                     ****     ****       ****  ****        
                     ****     **** **********  ****        
                      ****     **** ********    ****       
                     FRONTIERS IN SIMULATION TECHNOLOGY    
                                                           
                        C.J. Mundy, S. Balasubramanian,    
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                      IFW Kuo, T. Laino, J. VandeVondele   
                                 Version 1.0               

                                                           


 EWALD| Summation is done by:                                              EWALD
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.2500
 EWALD| Real Space Cutoff [          ANGSTROM]                           13.4957
 EWALD| G-space max. Miller index                         25        25        25
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***


 *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***

 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            1

 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            2

 SPLINE_INFO| Done
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                              bias_template
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              25291028      25291028      25776580      25631202
 MEMORY| Buffers                  5352          2540          5352          3325
 MEMORY| Cached                 474112        117572        474112        212522
 MEMORY| Slab                   598904        512280        598904        540257
 MEMORY| SReclaimable            15676         11644         15676         12988
 MEMORY| MemLikelyFree        25786168      25786168      25908612      25860037



                      ************* ******** ***********   
                     ************* **********************  
                     ****     **** ****      ***********   
                     ******** ****  *******     ****       
                     *******  ****   *******   ****        
                     ****     ****       ****  ****        
                     ****     **** **********  ****        
                      ****     **** ********    ****       
                     FRONTIERS IN SIMULATION TECHNOLOGY    
                                                           
                        C.J. Mundy, S. Balasubramanian,    
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                      IFW Kuo, T. Laino, J. VandeVondele   
                                 Version 1.0               

                                                           


 EWALD| Summation is done by:                                              EWALD
 EWALD| Alpha parameter [       ANGSTROM^-1]                              0.2500
 EWALD| Real Space Cutoff [          ANGSTROM]                           13.4957
 EWALD| G-space max. Miller index                         25        25        25
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( O ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***


 *** 15:46:08 WARNING in force_fields_all:force_field_pack_charge ::     ***
 *** Multiple Charge declarations: ( H ) overwriting! force_fields_all.F ***
 *** line 3392                                                           ***

 CHARGE_INFO| Total Charge of the Classical System:                     0.000000
 
 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
 

 SPLINE_INFO| Generating 3 splines for the NONBONDED14 interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            1

 SPLINE_INFO| Done

 SPLINE_INFO| Generating 3 splines for the NONBONDED interactions due to 2 different atomic kinds
 ...1
 ...2
 ...3

 SPLINE_INFO| Number of unique splines computed:            2

 SPLINE_INFO| Done

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000462367768983


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000394479914272


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000643257409047


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.003608176931866


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000504756038522


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000370275758658


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000534465115888


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000523254708570


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000362799988809


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.003186431452963


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000505587823679


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001024961249029


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000915193884268


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000353562126880


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000732702730167


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000028819056715


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000213394872870


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001115098396123


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.003658110198093


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000815307166542


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000043019286876


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001220682405690


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000166489648291


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000613231556883


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001067074493330


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000534169718047


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000134370180383


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000127828813326


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000622553444018


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000235838843141


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000498421131212


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000540381530919


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000049642468960


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000930859285501


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000183548863427


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.003394941481756


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.016328870491171


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000475372574178


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.047869805249948


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000487991354693


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000193056768130


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000076387432702


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000375630874546


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000854525159839


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000757755153244


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000709190083087


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000850487134710


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000490427860584


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000497569842923


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000111821739987


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000390885439405


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000174444425030


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000416686698582


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000301096656803


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002363475107484


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000256684224226


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001031862064879


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000031968129693


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000030647209478


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.003787066515548


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000768987514106


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001517922224365


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000377497572155


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000565805790611


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001289977738405


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000289261886059


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000128695189653


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000165953601859


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000198858959443


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000341079593820


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000098870637851


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000161670540769


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000042310070029


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000056882873757


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000410936697785


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000385488389601


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000420774372745


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000205668044546


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000480797995488


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000010112551771


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000542152610436


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000211087415021


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000460866451498


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000977200386339


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000051082193650


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000343897933938


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000124625286704


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000287102728982


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000258582303539


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000516574925181


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.004026001885097


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000448175419668


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000442052556180


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000425380918775


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000176730785428


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000338161000354


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000069617388756


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000553857084268


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.002259761558302


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000014919593466


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000321844227878


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001832338125943


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000774640950513


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000003570525964


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000408389689190


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001016059595664


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000405174126404


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000138913036825


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000785449599799


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000404068548608


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000206889305079


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001408535219449


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000002233440473


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000417887941528


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000672950556556


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001219278805127


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001824289257222


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001500960990717


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000313846426669


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000348562515935


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000379540426261


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000350291865196


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000545705083973


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000084334465509


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000407349415506


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000088481344284


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000454617488900


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001853530953147


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000191216740061


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002579168275030


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000522469264277


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000462845620298


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000192958749461


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001082692978427


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000251199675293


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000904892907693


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000368863200705


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000710384476998


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000116050460868


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000540134661678


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000024587629141


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002311177150004


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.012821443643881


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000312842365093


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000324751093945


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000211527794295


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001336668571220


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000260615093351


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000560954570182


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000087008879734


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000105877007792


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.006209211242702


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000265825230047


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000063067189930


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000466735179959


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000560479035120


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000802011353900


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000697668160989


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000033989281999


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000685414107684


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000220296109738


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.006472118998434


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000222962740110


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001050134296654


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000097462323699


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000317325544528


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.005960270249034


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001662739789246


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000682094295477


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.006136827442286


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000425892530410


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000522363309624


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000311678206338


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000412211093955


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000003647649425


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000315783359723


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000144868139226


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001336451233586


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000094252065374


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000651909063750


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000186251559355


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001535273976097


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000864212837897


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001015796438764


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000372741800214


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000587039285597


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000004594769804


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000960448589074


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000599401344757


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000029369542186


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000349650765910


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.003962122371272


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000675471309296


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000623068955828


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000862513003268


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000776016882728


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000191828779447


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000136572102410


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000017624656064


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000288661800670


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001260380950377


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000344477569773


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000090732710973


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000724005503234


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000403481196531


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000088638261149


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000190117342081


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000507432478812


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000107496867687


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000388299656638


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000634100623615


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000298344889032


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000089077632911


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000329373725436


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001546155531569


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001055112182491


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000653704980297


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000659288135761


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000042795660723


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000649920467021


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000401124104718


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000136634636268


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000661300577217


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000255388631393


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000690804206815


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000085689896511


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000540926581330


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000048215251081


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000978315275800


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000030795952337


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.007620017802112


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000409660787915


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000266876826739


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000103805881071


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000417934906021


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000100247988998


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000268072932230


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000513348824491


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000397812859104


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000140125833112


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000763691222980


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000498404297916


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000136220538430


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000486172582192


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000683165944413


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000142643270029


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001131170219196


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000165836592432


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002769053949920


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000614193560625


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001836991963890


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000311839716129


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000030012190746


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000336449366842


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000538614094829


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000887044170161


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000566967469802


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000076779891229


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000067171827416


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001833909266950


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.007041695902433


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000508445516325


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000188106869158


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000185190113997


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000048968411261


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000236941452381


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000348746557875


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000022617835828


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000057995972829


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000231804274804


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000303003363527


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000571065929876


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000477697700515


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000521943428618


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000467394390297


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.005257400388885


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002443076417402


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.008107133300226


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000083976370637


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000818623938861


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000443287270085


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.003946001826907


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000251835491641


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000494238649003


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000883620687627


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000555355860310


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000515223095759


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000243986851115


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000315087269345


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000951652614314


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000689224104502


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000158878706045


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000538549216808


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000493226847571


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.006375611091952


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001514259007760


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000367423678355


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000343264755623


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000797301923092


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000518692782214


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000150647581128


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000504252845824


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000311670704597


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000119832850484


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000299754373195


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000474696720462


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000400474267847


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000745701474010


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000150194962791


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000229315253725


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000920644327942


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000403023721939


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000570410861495


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000480849113347


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000084548474047


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000786568340261


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000622456482101


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.002278562728506


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001440001793001


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000529355213539


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.004118670678924


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000534963227377


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000159895057162


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000516257071432


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002047088163286


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000027249286073


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000466787071446


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000558634291077


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000324501939689


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000194655036603


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000300206249329


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000450591284079


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.045022916220670


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000455163503079


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000004562255932


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000485313058071


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002069652887527


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000241312530474


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000518938447918


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000640037756502


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000363614622722


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.006415690019281


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000528542725523


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000361441044920


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000637797099992


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000471845654357


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000064683213560


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000023160852622


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000327047426075


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000902853182659


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000598954962358


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000298623884712


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000046362651214


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000522618820378


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000189712345659


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000557351349794


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000280204853880


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000171302425671


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.006067510584854


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000503425185038


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000170579870365


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001378231809921


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001030743723162


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000852443380622


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000093130991650


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001615207840817


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000364898806575


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000730757920043


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000499976326921


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000172716321580


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.003171537129008


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000289589673085


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000067841919477


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000165906393212


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001569772931783


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000083723811536


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000035159833319


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.004409924710527


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000754749541829


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001632445569672


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000388659099375


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000459632687785


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000524246466764


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.021407627507646


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000010237013529


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000266954210433


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.002241294132365


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000282470181359


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000091287805483


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000259035962889


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.002913651344626


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000575114104896


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000392645541060


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000485393852303


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000284488259826


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000033637471311


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000430441439561


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000771243330267


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001086081071727


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000004379159099


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000198192551396


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000039391105412


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002123431963263


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000190917049627


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000337877896502


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000239749920962


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000581701913856


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000853469750535


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.002315831603070


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000541852361046


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000555608205693


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.002090885106765


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000680428069105


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000355369839179


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000454610247024


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000916199887719


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000791975059644


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000513847374209


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001564903092199


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000304061473980


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001011216324548


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001435374908619


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002476320341312


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000676561731076


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000146796219485


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000403349087852


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000190358795331


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.004615163013510


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000797508713909


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000586536514835


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000269760958132


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000021631364043


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000092324299539


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.110662777972426


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000642331811760


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.006542558295532


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000479666448861


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000078418899322


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000186315400882


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000970117091945


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000567739844111


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000297381957261


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000624099058005


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000206501592938


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000251272604495


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002190011454621


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000333370120219


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000382434876746


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000453366528285


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000294090744399


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000087244359842


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000470669531077


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000430512332317


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000077261465915


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000210910719218


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000863062439188


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001724617729879


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000560200340368


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001872827553700


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000384204245221


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000690917694744


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000236897684006


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002666987866300


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000470280722199


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000083925076194


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000176563640618


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000499493877421


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001091847184750


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000547187762566


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000701132167181


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000202337252982


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000554974798829


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000870565753566


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000292353141838


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000448053483461


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000180544800722


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.001376104775143


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000881067756305


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000473021879881


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000636906324416


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000163317767869


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000424165303178


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000035564900852


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000296730891811


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000131706317445


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000180310227736


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001093334773883


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000211161151334


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000800641671155


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000313035061953


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000036837025918


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000131060541393


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001453662019649


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000460827824833


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000597327122485


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000047421568116


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000037179227622


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000237226864654


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000684172577969


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000106919153952


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000180934578271


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.003007977930810


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000235997259523


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000049356420476


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000499571033334


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000605466825975


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000878604892291


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000282260416929


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000356871867899


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.004693613000252


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002422356097419


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000568405246384


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000886401479550


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000487758325341


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000198612223074


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001343581988353


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001070239183274


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000536291580529


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000267199602803


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001686916011664


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000443093510204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002802401943136


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001284691147954


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000490756834870


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000385565625895


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000470172855140


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000179963215587


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002910779404022


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000493867054395


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000421920779309


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.005412904695453


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000138745979479


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000245682199294


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000387051468309


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000408935055753


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000237825588658


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000527599840994


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.003183660046936


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000599111566770


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000476065383660


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000286154735471


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000485712128120


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000073624882463


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000076312947311


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000488760664229


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001665402965366


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000730183482264


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000231782124005


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001495815107969


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000482145130057


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              5.215775457768425


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000485220417633


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000116142076853


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002753814830171


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000472874740663


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000083763176545


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000586744952720


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000490289668969


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.013185575314037


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000200478824802


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000451655384500


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000064330930473


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000065040459503


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000041862057026


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000538478756336


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000189077225908


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000114152315733


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000174924356204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000637069637634


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000588339657313


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000406185595172


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000491436284722


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001320358998818


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000961171406779


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000880569461110


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000051869928315


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000301802903375


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000407002267297


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000481738620561


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000160586656086


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000452884878356


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000950693526056


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.002084212988611


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000253434826169


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000900512752561


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001235252747155


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000695274515088


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000776619911392


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000425824837816


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000530933870730


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001268326826654


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000693181556650


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000163453457132


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000867819121386


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000285135650572


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000132365694101


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000254731355690


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000166670737258


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000047116118870


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000000930172687


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000004843859646


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000618126653648


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000412730331323


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000581871657601


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000004000519078


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000505041890544


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001977142796074


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.004303648228327


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.002989228384958


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.007420925836204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000125014240328


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000964770463655


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000958267798646


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001570891788051


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000470758612804


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000056013083555


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001304812156863


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000180470223015


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000353293719925


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000601503465883


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000207128285737


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000619914683109


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000152078968268


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000759671417962


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000071017488603


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000246319405842


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000084288762932


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000811148892319


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000073366544548


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.001150943330427


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000683461971274


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.000761534835898


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000029447676588


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.000106814731870

 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                      GTH_BASIS_SETS
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                     H2O_MC
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              25027156      25027156      25511964      25367076
 MEMORY| Buffers                  5352          2540          5352          3325
 MEMORY| Cached                 474296        117648        474296        212923
 MEMORY| Slab                   599016        512280        599016        540291
 MEMORY| SReclaimable            15680         11652         15680         12993
 MEMORY| MemLikelyFree        25522484      25522484      25644080      25596317


 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 Number of electrons:                                                         16
 Number of occupied orbitals:                                                  8
 Number of molecular orbitals:                                                 8

 Number of orbital functions:                                                 80
 Number of independent orbital functions:                                     80

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.1     1.25376093       -34.0604942675 -3.41E+01
     2 P_Mix/Diag. 0.40E+00    0.2     0.69033073       -34.1938000324 -1.33E-01
     3 P_Mix/Diag. 0.40E+00    0.1     0.42267081       -34.2777468086 -8.39E-02
     4 P_Mix/Diag. 0.40E+00    0.2     0.25048957       -34.3276312397 -4.99E-02
     5 P_Mix/Diag. 0.40E+00    0.1     0.14965899       -34.3573360092 -2.97E-02
     6 P_Mix/Diag. 0.40E+00    0.2     0.08915853       -34.3750862951 -1.78E-02
     7 DIIS/Diag.  0.89E-03    0.2     0.05275679       -34.3857147415 -1.06E-02
     8 DIIS/Diag.  0.17E-03    0.2     0.00010918       -34.4016354903 -1.59E-02
     9 DIIS/Diag.  0.10E-03    0.2     0.00020897       -34.4016355198 -2.95E-08
    10 DIIS/Diag.  0.14E-03    0.2     0.00010583       -34.4016355233 -3.51E-09
    11 DIIS/Diag.  0.19E-04    0.2     0.00002494       -34.4016355346 -1.14E-08
    12 DIIS/Diag.  0.18E-04    0.1     0.00001535       -34.4016355351 -4.77E-10
    13 DIIS/Diag.  0.54E-05    0.2     0.00000403       -34.4016355352 -1.26E-10

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -16.0000003745       -0.0000003745
  Core density on regular grids:               15.9999999997       -0.0000000003
  Total charge density on r-space grids:       -0.0000003749
  Total charge density g-space grids:          -0.0000003749

  Overlap energy of the core charge distribution:               0.00000020043274
  Self energy of the core charge distribution:                -89.08123242857472
  Core Hamiltonian energy:                                     25.80360754776396
  Hartree energy:                                              37.25016351035373
  Exchange-correlation energy:                                 -8.37399630572862
  Dispersion energy:                                           -0.00017805949467

  Total energy:                                               -34.40163553524759

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -34.401635535247586

 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                      GTH_BASIS_SETS
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                     H2O_MC
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32815324      32815324      32815324      32815324
 MEMORY| MemFree              24402732      24402732      24888752      24745162
 MEMORY| Buffers                  5352          2540          5352          3327
 MEMORY| Cached                 477128        120508        477128        214440
 MEMORY| Slab                   598976        512072        598976        540187
 MEMORY| SReclaimable            15696         11668         15696         13001
 MEMORY| MemLikelyFree        24900908      24900908      25023752      24975930


 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 Number of electrons:                                                        496
 Number of occupied orbitals:                                                248
 Number of molecular orbitals:                                               248

 Number of orbital functions:                                               2480
 Number of independent orbital functions:                                   2480

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    1.3     1.22552355     -1058.8189388557 -1.06E+03
     2 P_Mix/Diag. 0.40E+00    1.4     0.70038204     -1062.3418958462 -3.52E+00
     3 P_Mix/Diag. 0.40E+00    1.4     0.42569511     -1064.5391730953 -2.20E+00
     4 P_Mix/Diag. 0.40E+00    1.4     0.25348256     -1065.8493054024 -1.31E+00
     5 P_Mix/Diag. 0.40E+00    1.4     0.15167877     -1066.6326507604 -7.83E-01
     6 P_Mix/Diag. 0.40E+00    1.4     0.09064510     -1067.1020014818 -4.69E-01
     7 DIIS/Diag.  0.86E-03    1.4     0.05397960     -1067.3834901051 -2.81E-01
     8 DIIS/Diag.  0.23E-03    1.4     0.00000666     -1067.8057676828 -4.22E-01

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:       -495.9999990167        0.0000009833
  Core density on regular grids:              495.9999999835       -0.0000000165
  Total charge density on r-space grids:        0.0000009668
  Total charge density g-space grids:           0.0000009668

  Overlap energy of the core charge distribution:               0.00000185192160
  Self energy of the core charge distribution:              -2761.51820528581720
  Core Hamiltonian energy:                                    804.18442626134561
  Hartree energy:                                            1150.86537396901372
  Exchange-correlation energy:                               -261.07089150839090
  Dispersion energy:                                           -0.26647297092027

  Total energy:                                             -1067.80576768284732

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1067.805767682847318


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.919923123931320


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952371460656463


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.641490091292860


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.848960406544133


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              3.154154198646204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             74.368424055085939


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.347954998768556


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              4.292154492223530


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.846775866616698


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            251.540338130719590


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.147067846494222


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             13.840944067025488


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.840600123345271


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.855565846882474


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.809744806771293


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.867564826861832


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.915077126032679


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.854740130807551


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.626083682752806


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.888348513319327


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.923381837808674


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.861617095780159


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             66.376848188675325


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.338315105200833


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.854653534709866


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             13.123032467679577


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.893463721773523


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.164459020801240


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.816924234196422


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.540050326054758


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.918648586537594


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.922163034818455


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              3.537062909262333


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.912431501552691


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.441289831052907


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.265894137704119


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.792944058898833


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.927379452289721


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.930817977937356


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.899873995999817


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              2.942139967451709


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.876559978459108


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.806947883005836


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.902638554591892


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.915664245271079


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.923625029138488


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.884639283077757


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.475587214355213


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.604312238871098


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.786720158685133


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.007599642840034


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              6.046978672103894


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.116069399709063


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.621247604859784


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.890483738255315


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.699209986076233


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.902547516990300


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.889034879545155


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.904513495012422


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.881036695630817


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.717247877580496


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.926786112580600


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.719511081131910


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.282662893730897


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.483505151461388


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              7.245938884072302


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             39.457440261453542


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.900831782859091


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             10.537760643230246


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.843217433274365


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.745789583771106


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.834434462076262


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.868196278421666


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             47.730044692385825


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.721515572116062


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.204605807816246


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.842310180268523


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             28.128436852637904


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             53.103185860426393


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.303173526613710


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.885887253632171


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.784076699593607


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.439268139354415


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.903293164017407


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.534572566089548


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.817054262609166


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.756870137023568


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.812641679013779


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.481347528539256


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              6.479698454506146


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.926749420214748


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             21.860228320995724


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.594282898334568


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.863913665241005


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.580540491968891


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.554844453092219


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.696722303968293


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              2.721817404622593


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              6.194086635812405


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.512882230565204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              8.821358236013509


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             14.899502114112819


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.620913764418635


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.755603138733409


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.485607383881309


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.910046277725361


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.450304112692761


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.146521288298811


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.711941789370496


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.564145689829970


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.827717821412615


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.741191321343467


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.734672586442829


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.917204659004529


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.906287822863834


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.269715902331082


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.117663583371081


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              9.817176690339153


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.737683789782917


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.747992077165462


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.149600708690309


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.639804097738280


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.905951732908474


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.779506364843284


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.247984924700003


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.714193585375875


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            147.286652453402752


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.868962458648960


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.914042645957166


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.685079177773478


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.741911687070671


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             18.671673355977930


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.759609699879599


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.903476101780652


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.913597631160741


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.885773348145183


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.755067357554915


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             28.738865467985676


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.072097348349789


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.821420762533083


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.732320289766346


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.196388835215465


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.748344535659110


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.301748124296844


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.913426410431100


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.767881255257414


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.652816815919562


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.698316965110434


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              7.679301903364657


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.854190982705555


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.743773614313975


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            100.733497156844891


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.893781198782032


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.912471749195618


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.478526489075029


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.827382114932225


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             11.953974005715871


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.881858402019105


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.874276593412079


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.890988875542805


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.895627993171255


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.884493670811471


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            300.327177867612477


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.841883226309115


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.564680234972297


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.853277481631423


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.161594305895733


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.731702721896790


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.894561741720177


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.919225075487369


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.911082283248302


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.884527752672945


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.641541151834104


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.936457659515241


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.888321239681167


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.665244342079839


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.745585777621217


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.821091330030091


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.801032536325902


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.802806213114850


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.675340401168690


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              3.111019208244870


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.925256437254731


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              5.306875268909866


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              2.052598685027875


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.818643774526774


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.861336028247090


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.074857422226035


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.712481347766195


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.715583555367705


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.796230363604739


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.732695869270017


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.563883832205376


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.768438716971694


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.922915460790679


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.689868367693955


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.840179989728079


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              3.061989016794795


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.669720402575160


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.913415557431947


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.570879938325217


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.266095237792486


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.762531402095463


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.213247009852915


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.889873898508554


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.814092693141514


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.739180539999141


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             15.131616080923918


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.821523319824158


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.913107055618204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.806766380156075


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              6.740782094098565


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.904174759602287


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.530725075556716


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             37.131882765987221


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.864651728645726


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.633045296008589


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.814570814103242


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.675102144971828


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              2.981033328232837


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              7.908063938630176


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.661862535104421


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            129.612850617552283


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.922523686608903


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              9.211020061371221


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.926306867038747


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.881886809769325


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.033675158670307


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.580738225159641


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.926209366215091


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.751015804898442


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.336550649010204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.916017522556155


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.494067851464843


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             26.081846042114773


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.803029489126703


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            309.914122023320033


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.921072545653000


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.969932457350176


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.925844431302570


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.791667076581420


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            110.119606861132354


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.881064045984685


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.755470543525250


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.864202387875861


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.926394036356109


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.341733196828145


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.873772605518288


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.384439099124016


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              5.815188114135638


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.822413618513165


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.784353106705880


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.924493889036572


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.576386415890287


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.752341504323915


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.754654853173262


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             55.748720823041168


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.589686280224204


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.860584547335225


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.379529418320422


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.105372300227351


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.250265195274825


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.913092890698395


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.885010007776889


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              4.035021765127140


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.768196001867473


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.889078100316589


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.858527860812979


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.812165720854549


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.883567924274373


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.049462000815345


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.729234958857153


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.742904922385854


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.900856802507829


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.888062566893406


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              8.011411633293879


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.902671826677816


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.075229060333517


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              2.661362136262595


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.926126823783858


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.846254994628861


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.788626008914413


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.914844016135561


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.750100958677395


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.870173977531251


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              4.169380663750029


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.930630581957042


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.906357713412846


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.895175288764418


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.909148032976353


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.922125793785921


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.466618680745864


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.813783629387658


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.111187276228955


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             15.089694507233245


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.412236360222361


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.925028487822488


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.918889129730130


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.752219780932905


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.710650070831109


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.908316645373269


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              4.278536719492153


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):            265.966779062963894


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.892194546732463


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.865009320078651


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.736340026505170


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.913464827062447


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              1.871599209360754


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.187611639763546


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.767691922220785


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.646111729399879


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.911665739451938


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.809547980512552


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.057759536509216


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.902878948644292


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             83.556101457930481


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.926210423880699


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.769093926111638


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              4.871327680961624


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.513939367014847


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.276197046462568


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.915378182642428


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.893804139166038


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.898313662224930


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):              0.231223964851792


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.927064647874589


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.139975853992611


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.527671341681399


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.379458988760332


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.491777832382808

 
 ------- On Monte Carlo Step            2
 Attempting an inner move
 

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952626414730084


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.951757911184054


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953065024989687


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953125134607264


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952424160622274


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.951925521215399


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.947907797966444


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953440318755705


 Number of electrons:                                                        504
 Number of occupied orbitals:                                                252
 Number of molecular orbitals:                                               252

 Number of orbital functions:                                               2520
 Number of independent orbital functions:                                   2520

  Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    1.3     0.25863235     -1085.0361844957 -1.09E+03
     2 P_Mix/Diag. 0.40E+00    1.4     0.15446810     -1085.0386608713 -2.48E-03
     3 P_Mix/Diag. 0.40E+00    1.4     0.09231375     -1085.0401418795 -1.48E-03
     4 DIIS/Diag.  0.50E-03    1.4     0.05509931     -1085.0410290767 -8.87E-04
     5 DIIS/Diag.  0.34E-03    1.4     0.00039738     -1085.0423590265 -1.33E-03
     6 DIIS/Diag.  0.14E-03    1.4     0.00022575     -1085.0423591348 -1.08E-07
     7 DIIS/Diag.  0.13E-03    1.4     0.00010245     -1085.0423591078  2.70E-08
     8 DIIS/Diag.  0.21E-04    1.4     0.00002717     -1085.0423591523 -4.46E-08
     9 DIIS/Diag.  0.17E-04    1.4     0.00001947     -1085.0423591533 -1.04E-09
    10 DIIS/Diag.  0.11E-04    1.4     0.00000835     -1085.0423591535 -2.03E-10

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:       -503.9999992140        0.0000007860
  Core density on regular grids:              503.9999999832       -0.0000000168
  Total charge density on r-space grids:        0.0000007692
  Total charge density g-space grids:           0.0000007692

  Overlap energy of the core charge distribution:               0.00000179292074
  Self energy of the core charge distribution:              -2806.05882150010393
  Core Hamiltonian energy:                                    816.97980697734010
  Hartree energy:                                            1169.54154977085864
  Exchange-correlation energy:                               -265.23053216484749
  Dispersion energy:                                           -0.27436402971290

  Total energy:                                             -1085.04235915354502

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1085.042359153545021

 
 ------- On Monte Carlo Step            3
 Attempting an inner move
 

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953693075219262


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953709777599586


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.955415889874708


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.955566290550670


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952477099398835


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.956402727186360


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.955920367976634


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.955822353919205


 Number of electrons:                                                        504
 Number of occupied orbitals:                                                252
 Number of molecular orbitals:                                               252

 Number of orbital functions:                                               2520
 Number of independent orbital functions:                                   2520

  Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   2.000000
  B(2) =  -1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    1.3     0.26336352     -1085.0234270107 -1.09E+03
     2 P_Mix/Diag. 0.40E+00    1.4     0.15705221     -1085.0309995550 -7.57E-03
     3 P_Mix/Diag. 0.40E+00    1.4     0.09343795     -1085.0355389519 -4.54E-03
     4 DIIS/Diag.  0.76E-03    1.4     0.05557784     -1085.0382572708 -2.72E-03
     5 DIIS/Diag.  0.55E-03    1.4     0.00031771     -1085.0423305712 -4.07E-03
     6 DIIS/Diag.  0.21E-03    1.4     0.00023837     -1085.0423308850 -3.14E-07
     7 DIIS/Diag.  0.25E-03    1.4     0.00017474     -1085.0423307735  1.11E-07
     8 DIIS/Diag.  0.44E-04    1.4     0.00005460     -1085.0423309409 -1.67E-07
     9 DIIS/Diag.  0.19E-04    1.4     0.00002307     -1085.0423309443 -3.39E-09
    10 DIIS/Diag.  0.15E-04    1.4     0.00000995     -1085.0423309446 -2.35E-10

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:       -503.9999991711        0.0000008289
  Core density on regular grids:              503.9999999835       -0.0000000165
  Total charge density on r-space grids:        0.0000008124
  Total charge density g-space grids:           0.0000008124

  Overlap energy of the core charge distribution:               0.00000186108189
  Self energy of the core charge distribution:              -2806.05882150010393
  Core Hamiltonian energy:                                    817.06150908328948
  Hartree energy:                                            1169.48487645606747
  Exchange-correlation energy:                               -265.25549996013666
  Dispersion energy:                                           -0.27439688475146

  Total energy:                                             -1085.04233094455344

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1085.042330944553441

 
 ------- On Monte Carlo Step            4
 Attempting an inner move
 

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953462496342224


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953272568452417


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952443708129922


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.948819621034325


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.925265230984782


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952474625228185


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.949318065697224


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953639928432953


 Number of electrons:                                                        504
 Number of occupied orbitals:                                                252
 Number of molecular orbitals:                                               252

 Number of orbital functions:                                               2520
 Number of independent orbital functions:                                   2520

  Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    1.3     0.64581316     -1084.9588504993 -1.08E+03
     2 P_Mix/Diag. 0.40E+00    1.4     0.38674241     -1084.9919880016 -3.31E-02
     3 P_Mix/Diag. 0.40E+00    1.4     0.23008625     -1085.0119395857 -2.00E-02
     4 P_Mix/Diag. 0.40E+00    1.4     0.13736712     -1085.0238986613 -1.20E-02
     5 P_Mix/Diag. 0.40E+00    1.4     0.08197703     -1085.0310705252 -7.17E-03
     6 DIIS/Diag.  0.50E-03    1.4     0.04874102     -1085.0353731095 -4.30E-03
     7 DIIS/Diag.  0.17E-03    1.4     0.00011379     -1085.0418275297 -6.45E-03
     8 DIIS/Diag.  0.59E-04    1.4     0.00011176     -1085.0418275545 -2.48E-08
     9 DIIS/Diag.  0.80E-04    1.4     0.00006426     -1085.0418275487  5.80E-09
    10 DIIS/Diag.  0.16E-04    1.4     0.00001594     -1085.0418275672 -1.85E-08
    11 DIIS/Diag.  0.76E-05    1.4     0.00000925     -1085.0418275676 -3.47E-10

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:       -503.9999992682        0.0000007318
  Core density on regular grids:              503.9999999833       -0.0000000167
  Total charge density on r-space grids:        0.0000007151
  Total charge density g-space grids:           0.0000007151

  Overlap energy of the core charge distribution:               0.00000179292074
  Self energy of the core charge distribution:              -2806.05882150010393
  Core Hamiltonian energy:                                    816.99678893651458
  Hartree energy:                                            1169.52892091953754
  Exchange-correlation energy:                               -265.23471928501283
  Dispersion energy:                                           -0.27399843143224

  Total energy:                                             -1085.04182756757632

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1085.041827567576320

 
 ------- On Monte Carlo Step            5
 Attempting an inner move
 

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.954186471081024


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.952036426183256


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.953849529625531


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.957070323129883


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.957911920105612


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.960532938763571


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.959986103355321


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -0.960318277847676


 Number of electrons:                                                        504
 Number of occupied orbitals:                                                252
 Number of molecular orbitals:                                               252

 Number of orbital functions:                                               2520
 Number of independent orbital functions:                                   2520

  Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 2

  B(1) =   2.800000
  B(2) =  -2.800000
  B(3) =   1.200000
  B(4) =  -0.200000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    1.3     0.73502663     -1084.9219328536 -1.08E+03
     2 P_Mix/Diag. 0.40E+00    1.4     0.43640877     -1084.9679324783 -4.60E-02
     3 P_Mix/Diag. 0.40E+00    1.4     0.26178005     -1084.9957680756 -2.78E-02
     4 P_Mix/Diag. 0.40E+00    1.4     0.15626983     -1085.0124559450 -1.67E-02
     5 P_Mix/Diag. 0.40E+00    1.4     0.09341089     -1085.0224624078 -1.00E-02
     6 DIIS/Diag.  0.54E-03    1.4     0.05561707     -1085.0284649946 -6.00E-03
     7 DIIS/Diag.  0.29E-03    1.4     0.00008381     -1085.0374689592 -9.00E-03
     8 DIIS/Diag.  0.14E-03    1.4     0.00013421     -1085.0374690275 -6.83E-08
     9 DIIS/Diag.  0.12E-03    1.4     0.00008929     -1085.0374690237  3.90E-09
    10 DIIS/Diag.  0.15E-04    1.4     0.00001599     -1085.0374690529 -2.92E-08
    11 DIIS/Diag.  0.69E-05    1.4     0.00000838     -1085.0374690533 -3.70E-10

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:       -503.9999994794        0.0000005206
  Core density on regular grids:              503.9999999832       -0.0000000168
  Total charge density on r-space grids:        0.0000005039
  Total charge density g-space grids:           0.0000005039

  Overlap energy of the core charge distribution:               0.00000178850883
  Self energy of the core charge distribution:              -2806.05882150010393
  Core Hamiltonian energy:                                    816.92898759358343
  Hartree energy:                                            1169.58132539277221
  Exchange-correlation energy:                               -265.21472231341522
  Dispersion energy:                                           -0.27424001461107

  Total energy:                                             -1085.03746905326557

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1085.037469053265568


 Number of electrons:                                                        504
 Number of occupied orbitals:                                                252
 Number of molecular orbitals:                                               252

 Number of orbital functions:                                               2520
 Number of independent orbital functions:                                   2520

  Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    1.3     0.59683924     -1084.9047467535 -1.08E+03
     2 P_Mix/Diag. 0.40E+00    1.4     0.35804466     -1084.9593237244 -5.46E-02
     3 P_Mix/Diag. 0.40E+00    1.4     0.21284295     -1084.9925206706 -3.32E-02
     4 P_Mix/Diag. 0.40E+00    1.4     0.12705399     -1085.0124568568 -1.99E-02
     5 P_Mix/Diag. 0.40E+00    1.4     0.07575003     -1085.0244172819 -1.20E-02
     6 DIIS/Diag.  0.39E-03    1.5     0.04500307     -1085.0315933931 -7.18E-03
     7 DIIS/Diag.  0.24E-03    1.4     0.00008325     -1085.0423590456 -1.08E-02
     8 DIIS/Diag.  0.14E-03    1.4     0.00012385     -1085.0423591199 -7.43E-08
     9 DIIS/Diag.  0.13E-03    1.4     0.00009209     -1085.0423590992  2.07E-08
    10 DIIS/Diag.  0.14E-04    1.4     0.00001805     -1085.0423591530 -5.38E-08
    11 DIIS/Diag.  0.11E-04    1.4     0.00001215     -1085.0423591534 -4.53E-10
    12 DIIS/Diag.  0.64E-05    1.4     0.00000444     -1085.0423591536 -1.51E-10

  *** SCF run converged in    12 steps ***


  Electronic density on regular grids:       -503.9999992140        0.0000007860
  Core density on regular grids:              503.9999999832       -0.0000000168
  Total charge density on r-space grids:        0.0000007692
  Total charge density g-space grids:           0.0000007692

  Overlap energy of the core charge distribution:               0.00000179292074
  Self energy of the core charge distribution:              -2806.05882150010393
  Core Hamiltonian energy:                                    816.97982642639386
  Hartree energy:                                            1169.54153391262071
  Exchange-correlation energy:                               -265.23053575571748
  Dispersion energy:                                           -0.27436402971290

  Total energy:                                             -1085.04235915359914

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1085.042359153599136


 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 40
 Number of independent orbital functions:                                     40

  Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.1     0.00000037       -17.2037875316 -1.72E+01

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:         -8.0000001773       -0.0000001773
  Core density on regular grids:                7.9999999998       -0.0000000002
  Total charge density on r-space grids:       -0.0000001775
  Total charge density g-space grids:          -0.0000001775

  Overlap energy of the core charge distribution:               0.00000019606246
  Self energy of the core charge distribution:                -44.54061621428736
  Core Hamiltonian energy:                                     13.05349674827913
  Hartree energy:                                              18.51588613127152
  Exchange-correlation energy:                                 -4.23252596258032
  Dispersion energy:                                           -0.00002843036934

  Total energy:                                               -17.20378753162391

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.203787531623910

------------------------------------------------
|                   BOX 1                      |
------------------------------------------------
 
********************************************************************************
Average Energy [Hartrees]:                                        -1085.04223205
Average number of molecules:                                         63.00000000
Average Volume [angstroms**3]:                                       2579.876452
 
--------------------------------------------------------------------------------
Quickstep Moves                           Attempted       Accepted       Percent
                                                  4              1        25.000
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Move Data for Molecule Type     1
--------------------------------------------------------------------------------
Conformational Moves                      Attempted       Accepted       Percent
                                                  9              2        22.222
Bond Changes                              Attempted       Accepted       Percent
                                                  5              2        40.000
--------------------------------------------------------------------------------
Angle Changes                             Attempted       Accepted       Percent
                                                  4              0         0.000
--------------------------------------------------------------------------------
Conformational Moves Rejected BecauseBox Was Empty:     0
-------------------------------------------------------------------------------
Translation Moves                         Attempted       Accepted       Percent
                                                 12              1         8.333
--------------------------------------------------------------------------------
Rotation Moves                            Attempted       Accepted       Percent
                                                 11              1         9.091
--------------------------------------------------------------------------------
Biased Move Data
--------------------------------------------------------------------------------
Bond Changes                              Attempted       Accepted       Percent
                                                  5              5       100.000
--------------------------------------------------------------------------------
Angle Changes                             Attempted       Accepted       Percent
                                                  4              4       100.000
--------------------------------------------------------------------------------
Translation Moves                         Attempted       Accepted       Percent
                                                 12              8        66.667
--------------------------------------------------------------------------------
Rotation Moves                            Attempted       Accepted       Percent
                                                 11              5        45.455
--------------------------------------------------------------------------------
********************************************************************************
 
------------------------------------------------
|                   BOX 2                      |
------------------------------------------------
 
********************************************************************************
Average Energy [Hartrees]:                                          -17.20378753
Average number of molecules:                                          1.00000000
Average Volume [angstroms**3]:                                       2579.876452
 
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Move Data for Molecule Type     1
--------------------------------------------------------------------------------
Swap Moves into this box                  Attempted       Empty          Percent
                                                  1              0         0.000
                  Growths                 Attempted       Sucessful      Percent
                                                  1              1       100.000
                    Total                 Attempted       Accepted       Percent
                                                  1              0         0.000
-------------------------------------------------------------------------------
Biased Move Data
--------------------------------------------------------------------------------
********************************************************************************
 

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  GPU      GPU%
 number of processed stacks                189279                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                           15340831                    0       0.0
 flops   9 x    9 x    4                    25272                    0       0.0
 flops   9 x    9 x    8                   168480                    0       0.0
 flops   9 x   22 x    4                    20592                    0       0.0
 flops  22 x    9 x    4                    20592                    0       0.0
 flops   9 x   12 x    9                261996768                    0       0.0
 flops   9 x   16 x    9               5239935360                    0       0.0
 flops   9 x   22 x    8                   164736                    0       0.0
 flops  22 x    9 x    8                   164736                    0       0.0
 flops  22 x   22 x    4                    50336                    0       0.0
 flops   9 x    9 x   24                204882048                    0       0.0
 flops   9 x    9 x   28               2252341728                    0       0.0
 flops  22 x   12 x    9                342334080                    0       0.0
 flops   9 x   12 x   22                342334080                    0       0.0
 flops   9 x    9 x   32              19930966272                    0       0.0
 flops  22 x   16 x    9               6846681600                    0       0.0
 flops   9 x   16 x   22               6846681600                    0       0.0
 flops  22 x   22 x    8                   302016                    0       0.0
 flops  22 x    9 x   24                266492160                    0       0.0
 flops   9 x   22 x   24                263831040                    0       0.0
 flops  22 x    9 x   28               2920934016                    0       0.0
 flops   9 x   22 x   28               2910267360                    0       0.0
 flops  22 x   12 x   22                435507072                    0       0.0
 flops  22 x    9 x   32              25854732288                    0       0.0
 flops   9 x   22 x   32              25744561920                    0       0.0
 flops  22 x   16 x   22               8710141440                    0       0.0
 flops  22 x   22 x   24                343276032                    0       0.0
 flops  22 x   22 x   28               3771521600                    0       0.0
 flops  22 x   22 x   32              33376082432                    0       0.0
 flops total                         146866417656                    0       0.0
 marketing flops                     290056217600
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group               20         0.000
 MP_Bcast             3701         0.062             236629.            14079.81
 MP_Allreduce         9903         1.162               6075.               51.78
 MP_Gather              40         0.004               1792.               19.91
 MP_Sync               117         0.021
 MP_Alltoall          2575         5.902            1861415.              812.09
 MP_ISendRecv        26712         0.046               8640.             5006.33
 MP_Wait             37996         1.833
 MP_comm_split         101         0.050
 MP_ISend             9548         0.140             128972.             8808.47
 MP_IRecv             9548         0.015             128771.            80888.73
 MP_Recv                62         0.005             506560.             5816.06
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2.5.1, the CP2K developers group (2014).
 CP2K is freely available from http://www.cp2k.org/ .

 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Grimme, S. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006). 
 Semiempirical GGA-type density functional constructed with a long-range
 dispersion correction.
 http://dx.doi.org/10.1002/jcc.20495


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Kolafa, J. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). 
 Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
 http://dx.doi.org/10.1002/jcc.10385


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). 
 DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
 ASYMPTOTIC-BEHAVIOR.
 http://dx.doi.org/10.1103/PhysRevA.38.3098


 LEE, CT; YANG, WT; PARR, RG. 
 PHYSICAL REVIEW B, 37 (2), 785-789 (1988). 
 DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A
 FUNCTIONAL OF THE ELECTRON-DENSITY.
 http://dx.doi.org/10.1103/PhysRevB.37.785


 Ewald, PP. ANNALEN DER PHYSIK, 369 (3), 253-287 (1921). 
 Die Berechnung optischer und elektrostatischer Gitterpotentiale.
 http://dx.doi.org/10.1002/andp.19213690304


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.090    0.101  118.581  118.592
 mc_run_ensemble                      1  2.0    0.053    0.061  117.644  117.664
 qs_energies_scf                     10  3.6    0.009    0.011  114.092  114.198
 scf_env_do_scf                      10  4.6    0.002    0.003  111.102  111.214
 scf_env_do_scf_inner_loop          101  5.6    0.009    0.013  111.098  111.210
 eigensolver                        101  6.6    0.002    0.004   84.876   84.882
 cp_fm_syevd                        101  7.6   25.913   79.723   79.670   79.723
 cp_fm_syevd_base                   101  8.7   53.723   78.568   53.723   78.568
 mc_Quickstep_move                    4  3.0    0.022    0.023   60.762   60.762
 mc_ge_swap_move                      1  3.0    0.073    0.096   15.991   15.992
 qs_ks_update_qs_env                101  6.6    0.001    0.002   14.453   14.505
 qs_ks_build_kohn_sham_matrix       101  7.6    0.021    0.023   14.404   14.456
 fft_wrap_pw1pw2                   1777 10.6    0.017    0.020    8.345    8.413
 qs_rho_update_rho                  111  6.7    0.001    0.002    8.007    8.028
 calculate_rho_elec                 111  7.7    3.500    3.733    8.006    8.027
 fft_wrap_pw1pw2_140               1141 11.6    0.438    0.482    7.753    7.813
 fft3d_ps                          1777 12.6    2.024    2.485    7.239    7.337
 sum_up_and_integrate               101  8.6    0.044    0.051    7.269    7.323
 integrate_v_rspace                 101  9.6    3.479    3.690    7.225    7.277
 qs_vxc_create                      101  8.6    0.004    0.005    6.222    6.258
 xc_vxc_pw_create                   101  9.6    0.177    0.195    6.219    6.254
 cp_fm_cholesky_restore             303  7.6    4.944    5.109    4.944    5.109
 rs_pw_transfer                     858 10.6    0.010    0.012    4.074    4.282
 density_rs2pw                      111  8.7    0.004    0.006    3.661    3.849
 xc_rho_set_and_dset_create         101 10.6    0.130    0.162    2.961    3.136
 qs_diis_b_step                      91  6.6    0.014    0.016    3.098    3.112
 potential_pw2rs                    101 10.6    0.008    0.012    2.975    2.980
 yz_to_x                            636 13.4    2.603    2.787    2.603    2.787
 x_to_yz                            717 13.8    2.429    2.491    2.429    2.491
 -------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                 2015-07-06 15:47:43.205
 ***** ** ***  *** **   PROGRAM RAN ON            c467-503.stampede.tacc.utexas.
 **    ****   ******    PROGRAM RAN BY                                      root
 ***** **    ** ** **   PROGRAM PROCESS ID                                 84522
  **** **  *******  **  PROGRAM STOPPED IN /work/02994/hgchem/Kcompile/cp2k-2.5.
                                           1/tests/MC/regtest/newregtest/GEMC_NV
                                           T
 
TACC: Shutdown complete. Exiting.
