
     Program CP v.6.7MaX starts on 13Jan2021 at 15:40:18 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
     Reading input from input_cp
 ADD_RULE: POWER STEERING
   Reading rule:  ELECTRON_DYNAMICS  VERLET              
 ADD_RULE: POWER STEERING
   Reading rule:  IPRINT             3                   

   Job Title: WATER


   Atomic Pseudopotentials Parameters
   ----------------------------------

   Reading pseudopotential for specie #  1 from file :
   ../pseudo/H_HSCV_PBE-1.0.upf
   file type is UPF v.1

   Reading pseudopotential for specie #  2 from file :
   ../pseudo/O_HSCV_PBE-1.0.upf
     Message from routine scan_end:
     No INFO block end statement, possibly corrupted file
   file type is UPF v.1


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =      -1   from_scratch   
   Number of MD Steps =     300
   Print out every         1000 MD Steps
   Reads from unit    =      90
   Writes to unit     =      91
   MD Simulation time step            =       3.00
   Electronic fictitious mass (emass) =      50.00
   emass cut-off                      =       3.00

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [KBar]
   wmass (calculated)      =         2493.41 [AU]
   ibrav =    1
   alat  =    10.00000000
   a1    =    10.00000000    0.00000000    0.00000000
   a2    =     0.00000000   10.00000000    0.00000000
   a3    =     0.00000000    0.00000000   10.00000000
 
   b1    =     0.10000000    0.00000000    0.00000000
   b2    =     0.00000000    0.10000000    0.00000000
   b3    =     0.00000000    0.00000000    0.10000000
   omega =    1000.00000000

    ========================================
    |  CONJUGATE GRADIENT                  |
    ========================================
    | iterations   =           100         |
    | conv_thr     = 0.00000100000 a.u.    |
    | passop       =       0.30000 a.u.    |
    | niter_cg_restart =  20      |
    ========================================

   Energy Cut-offs
   ---------------
   Ecutwfc =   80.0 Ry,      Ecutrho =  320.0 Ry,      Ecuts =  320.0 Ry
   Gcutwfc =   14.2     ,    Gcutrho =   28.5          Gcuts =   28.5
   NOTA BENE: refg, mmx =   0.050000  7680
   Orthog. with Gram-Schmidt
   Electron dynamics with conjugate gradient
   Electron dynamics : the temperature is not controlled
   initial random displacement of el. coordinates with  amplitude=  0.020000

   Electronic states
   -----------------
   Number of Electrons=     8, of States =     4
   Occupation numbers :
   2.00 2.00 2.00 2.00


   Exchange and correlations functionals
   -------------------------------------
     Exchange-correlation=  SLA  PW   PBX  PBC
                           (   1   4   3   4   0   0   0)


   Ions Simulation Parameters
   --------------------------
   Ions are allowed to move
   Ions dynamics with newton equations
   the temperature is computed for     9 degrees of freedom
   ion dynamics with fricp =  0.0000 and greasp =  1.0000
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =    2 mass =      1822.89 (a.u.),         1.00 (amu) rcmax =   0.50 (a.u.)
        0.571642     0.943352     0.965650
       -0.243397    -0.435015    -1.378745
   Species   2 atoms =    1 mass =     29166.22 (a.u.),        16.00 (amu) rcmax =   0.50 (a.u.)
       -0.328246    -0.508525     0.413094
   Ionic position read from input file

   All atoms are allowed to move
   Ionic temperature is not controlled


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   Starting cell generated from CELLDM
   Constant VOLUME Molecular dynamics
   cell parameters are not allowed to move

   Verbosity: iverbosity =  0



   Simulation dimensions initialization
   ------------------------------------

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units 2pi/alat):
   1    10.0000    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   10.0000    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   10.0000              0.0000    0.0000    1.0000
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2561    2561    641                96969    96969   12053
 
 
   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    60    60    60      60    60    60       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     60    60    60
   Local number of cell to store the grid ( nrxx ) =     216000
   Number of x-y planes for each processors: 
  |  60,  60  |
 
   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    60    60    60      60    60    60       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     60    60    60
   Local number of cell to store the grid ( nrxx ) =     216000
   Number of x-y planes for each processors: 
  |  60,  60  |
 
   Reciprocal Space Mesh
   ---------------------
   Large Mesh
     Global(ngm_g)    MinLocal       MaxLocal      Average
          48485          48485          48485       48485.00
   Smooth Mesh
     Global(ngms_g)   MinLocal       MaxLocal      Average
          48485          48485          48485       48485.00
   Wave function Mesh
     Global(ngw_g)    MinLocal       MaxLocal      Average
           6027           6027           6027        6027.00


   System geometry initialization
   ------------------------------
   ibrav =    1       cell parameters read from input file

   Matrix Multiplication Performances
   ortho mmul, time for parallel driver      =   0.00002 with    1 procs

   Constraints matrixes will be distributed block like on
   ortho sub-group =    1*   1 procs



   Pseudopotentials initialization
   -------------------------------


   Common initialization

   Specie:     1
 
                        dion 

   Specie:     2
   1  indv=  1   ang. mom=  0
 
                        dion 
   0.2201

   Cell parameters from input file are used in electron mass preconditioning
   init_tpiba2=    0.39478418
 
   Short Legend and Physical Units in the Output
   ---------------------------------------------
   NFI    [int]          - step index
   EKINC  [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
   TEMPH  [K]            - Temperature of the fictitious cell dynamics
   TEMP   [K]            - Ionic temperature
   ETOT   [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
   ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
   ECONS  [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
   ECONT  [HARTREE A.U.] - Constant of motion for the CP lagrangian
 


   Wave Initialization: random initial wave-functions
   Occupation number from init
   nbnd =     4
    2.00 2.00 2.00 2.00
 Randomizing ions velocities according to tempw (INPUT VELOCITIES DISCARDED) 

   formf: eself=    30.31961
   formf:     vps(g=0)=  -0.0007957     rhops(g=0)=  -0.0010000
   formf:     vps(g=0)=  -0.0007862     rhops(g=0)=  -0.0009756
   formf:     vps(g=0)=  -0.0007862     rhops(g=0)=  -0.0009756
   formf:     vps(g=0)=  -0.0007862     rhops(g=0)=  -0.0009756
   formf:     vps(g=0)=  -0.0007776     rhops(g=0)=  -0.0009518
   formf: sum_g vps(g)=  -1.7264663 sum_g rhops(g)=  -0.7188485
   formf:     vps(g=0)=  -0.0037910     rhops(g=0)=  -0.0060000
   formf:     vps(g=0)=  -0.0037674     rhops(g=0)=  -0.0058538
   formf:     vps(g=0)=  -0.0037674     rhops(g=0)=  -0.0058538
   formf:     vps(g=0)=  -0.0037674     rhops(g=0)=  -0.0058538
   formf:     vps(g=0)=  -0.0037505     rhops(g=0)=  -0.0057111
   formf: sum_g vps(g)=  -2.9647389 sum_g rhops(g)=  -4.3130909
   Delta V(G=0):   0.006278Ry,    0.170835eV
 PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
 
  nfi     ekinc              temph  tempp     etot                 enthal               econs                econt              vnhh    xnhh0   vnhp    xnhp0
 
       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step     1     392    -17.175705    -17.175705    -17.166948    36
Step     2     386    -17.175616    -17.175616    -17.170115     8
Step     3     379    -17.175523    -17.175523    -17.170115     6
Step     4     372    -17.175426    -17.175426    -17.170115     6
Step     5     365    -17.175326    -17.175326    -17.170115     6
Step     6     358    -17.175225    -17.175225    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 3, iteration           5
Step     7     351    -17.175123    -17.175123    -17.170115     6
Step     8     344    -17.175021    -17.175021    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           5
Step     9     337    -17.174921    -17.174921    -17.170115     6
Step    10     330    -17.174823    -17.174823    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           4
Step    11     323    -17.174729    -17.174729    -17.170115     6
Step    12     317    -17.174639    -17.174639    -17.170114     6
Step    13     311    -17.174555    -17.174555    -17.170114     6
Step    14     306    -17.174477    -17.174477    -17.170114     6
 cg_sub: missed minimum, case 3, iteration           5
Step    15     301    -17.174405    -17.174405    -17.170114     6
Step    16     296    -17.174342    -17.174342    -17.170114     6
Step    17     292    -17.174286    -17.174286    -17.170114     6
Step    18     289    -17.174238    -17.174238    -17.170114     6
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 1, iteration           4
Step    19     286    -17.174200    -17.174200    -17.170114     6
Step    20     284    -17.174170    -17.174170    -17.170114     6
 cg_sub: missed minimum, case 3, iteration           5
Step    21     283    -17.174148    -17.174148    -17.170114     6
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 1, iteration           4
Step    22     282    -17.174136    -17.174136    -17.170114     6
Step    23     281    -17.174131    -17.174131    -17.170114     6
Step    24     282    -17.174135    -17.174135    -17.170114     6
Step    25     282    -17.174145    -17.174145    -17.170115     6
Step    26     284    -17.174163    -17.174163    -17.170115     6
Step    27     285    -17.174186    -17.174186    -17.170115     6
Step    28     287    -17.174214    -17.174214    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           5
Step    29     289    -17.174245    -17.174245    -17.170115     6
Step    30     292    -17.174280    -17.174280    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           3
Step    31     294    -17.174317    -17.174317    -17.170115     6
Step    32     297    -17.174355    -17.174355    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    33     300    -17.174392    -17.174392    -17.170115     6
Step    34     302    -17.174428    -17.174428    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           3
Step    35     305    -17.174462    -17.174462    -17.170115     6
Step    36     307    -17.174493    -17.174493    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           4
Step    37     309    -17.174520    -17.174520    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 1, iteration           4
Step    38     310    -17.174541    -17.174541    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           1
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    39     311    -17.174557    -17.174557    -17.170115     6
Step    40     312    -17.174566    -17.174566    -17.170115     6
Step    41     312    -17.174568    -17.174568    -17.170116     6
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    42     312    -17.174563    -17.174563    -17.170116     6
Step    43     311    -17.174550    -17.174550    -17.170116     6
Step    44     309    -17.174528    -17.174528    -17.170116     6
 cg_sub: missed minimum, case 1, iteration           5
Step    45     307    -17.174499    -17.174499    -17.170116     6
 cg_sub: missed minimum, case 3, iteration           4
Step    46     304    -17.174461    -17.174461    -17.170116     6
 cg_sub: missed minimum, case 1, iteration           3
Step    47     301    -17.174416    -17.174416    -17.170116     6
 cg_sub: missed minimum, case 1, iteration           4
 cg_sub: missed minimum, case 2, iteration           5
Step    48     297    -17.174362    -17.174362    -17.170116     6
Step    49     293    -17.174301    -17.174301    -17.170116     6
 cg_sub: missed minimum, case 3, iteration           4
Step    50     288    -17.174232    -17.174232    -17.170116     6
 cg_sub: missed minimum, case 1, iteration           5
Step    51     283    -17.174157    -17.174157    -17.170116     6
Step    52     277    -17.174076    -17.174076    -17.170115     6
Step    53     271    -17.173989    -17.173989    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    54     265    -17.173897    -17.173897    -17.170115     6
Step    55     258    -17.173801    -17.173801    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           3
Step    56     251    -17.173702    -17.173702    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           5
Step    57     244    -17.173600    -17.173600    -17.170115     6
Step    58     237    -17.173497    -17.173497    -17.170115     6
Step    59     230    -17.173393    -17.173393    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           5
Step    60     222    -17.173289    -17.173289    -17.170115     6
 cg_sub: missed minimum, case 2, iteration           5
Step    61     215    -17.173185    -17.173185    -17.170115     6
Step    62     208    -17.173084    -17.173084    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    63     201    -17.172985    -17.172985    -17.170115     6
Step    64     194    -17.172889    -17.172889    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           5
Step    65     188    -17.172798    -17.172798    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
Step    66     182    -17.172711    -17.172711    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
Step    67     176    -17.172631    -17.172631    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           5
Step    68     171    -17.172556    -17.172556    -17.170115     6
Step    69     166    -17.172488    -17.172488    -17.170115     6
Step    70     162    -17.172428    -17.172428    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    71     158    -17.172376    -17.172376    -17.170115     6
Step    72     155    -17.172332    -17.172332    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           5
Step    73     153    -17.172297    -17.172297    -17.170115     6
Step    74     151    -17.172271    -17.172271    -17.170115     6
Step    75     150    -17.172254    -17.172254    -17.170115     6
Step    76     149    -17.172247    -17.172247    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    77     149    -17.172250    -17.172250    -17.170115     6
Step    78     150    -17.172263    -17.172263    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           5
Step    79     152    -17.172285    -17.172285    -17.170115     6
Step    80     154    -17.172317    -17.172317    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           5
Step    81     157    -17.172359    -17.172359    -17.170115     6
Step    82     161    -17.172410    -17.172410    -17.170115     6
 cg_sub: missed minimum, case 2, iteration           5
Step    83     165    -17.172471    -17.172471    -17.170115     6
Step    84     170    -17.172541    -17.172541    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    85     175    -17.172619    -17.172619    -17.170115     6
Step    86     181    -17.172705    -17.172705    -17.170115     6
 cg_sub: missed minimum, case 2, iteration           5
Step    87     188    -17.172799    -17.172799    -17.170115     6
Step    88     195    -17.172900    -17.172900    -17.170115     6
Step    89     203    -17.173008    -17.173008    -17.170115     6
Step    90     211    -17.173122    -17.173122    -17.170115     6
Step    91     219    -17.173242    -17.173242    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
Step    92     228    -17.173366    -17.173366    -17.170115     6
Step    93     237    -17.173494    -17.173494    -17.170115     6
Step    94     246    -17.173625    -17.173625    -17.170115     6
 cg_sub: missed minimum, case 3, iteration           4
Step    95     255    -17.173759    -17.173759    -17.170115     6
Step    96     265    -17.173895    -17.173895    -17.170115     6
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 3, iteration           5
Step    97     274    -17.174031    -17.174031    -17.170115     6
Step    98     284    -17.174167    -17.174167    -17.170115     6
 ==================================================
  Setting tprint=.true. for this step (last of CG)
 ==================================================
 cg_sub: missed minimum, case 1, iteration           3
NOTE: eigenvalues are not computed without ortho
Step    99     293    -17.174303    -17.174303    -17.170115     6
 
 ****************************************************
   Autopilot employ rules: 
    Rule event: electron_dynamics  VERLET    
 ****************************************************
 
    100    0.076843791331832    0.0  303.26     -17.174436827796     -17.174436827796     -17.170115234649     -17.093271443317   0.0000   0.0000   0.0000   0.0000
    101    0.302177751381656    0.0  305.35     -17.150403808206     -17.150403808206     -17.146052395494     -16.843874644113   0.0000   0.0000   0.0000   0.0000
    102    0.580136545719645    0.0  292.25     -17.030427916920     -17.030427916920     -17.026263222281     -16.446126676562   0.0000   0.0000   0.0000   0.0000
    103    0.812523620393982    0.0  271.59     -16.841819611405     -16.841819611405     -16.837949303664     -16.025425683270   0.0000   0.0000   0.0000   0.0000
    104    1.001509189604797    0.0  260.31     -16.698029717625     -16.698029717625     -16.694320140243     -15.692810950638   0.0000   0.0000   0.0000   0.0000
    105    1.102515881950151    0.0  269.47     -16.663893107402     -16.663893107402     -16.660052930879     -15.557537048929   0.0000   0.0000   0.0000   0.0000
    106    1.021047028271251    0.0  298.78     -16.716558506780     -16.716558506780     -16.712300756663     -15.691253728392   0.0000   0.0000   0.0000   0.0000
    107    0.771906762867458    0.0  343.21     -16.800012200585     -16.800012200585     -16.795121297895     -16.023214535028   0.0000   0.0000   0.0000   0.0000
    108    0.485854634445025    0.0  399.91     -16.876499406445     -16.876499406445     -16.870800451852     -16.384945817407   0.0000   0.0000   0.0000   0.0000
    109    0.270000299943962    0.0  468.73     -16.934356663029     -16.934356663029     -16.927676930857     -16.657676630913   0.0000   0.0000   0.0000   0.0000
 
 ****************************************************
   Autopilot employ rules: 
    Rule event: iprint                      3
 ****************************************************
 
    110    0.151069121947905    0.0  549.55     -16.973524487339     -16.973524487339     -16.965693009397     -16.814623887449   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    111    0.105211185485133    0.0  640.34     -16.994876513344     -16.994876513344     -16.985751281945     -16.880540096459   0.0000   0.0000   0.0000   0.0000
    112    0.095530480830882    0.0  736.99     -16.998456966899     -16.998456966899     -16.987954438820     -16.892423957989   0.0000   0.0000   0.0000   0.0000
    113    0.093962196002517    0.0  834.49     -16.986104216884     -16.986104216884     -16.974212240213     -16.880250044211   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    114    0.088474911526969    0.0  928.71     -16.963889673205     -16.963889673205     -16.950654984589     -16.862180073062   0.0000   0.0000   0.0000   0.0000
    115    0.079803976260632    0.0 1018.00     -16.941318270233     -16.941318270233     -16.926811086051     -16.847007109791   0.0000   0.0000   0.0000   0.0000
    116    0.072894097739894    0.0 1103.69     -16.926829735387     -16.926829735387     -16.911101367397     -16.838207269657   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    117    0.069634859189301    0.0 1188.99     -16.923336774718     -16.923336774718     -16.906392920102     -16.836758060912   0.0000   0.0000   0.0000   0.0000
    118    0.067882348784324    0.0 1276.87     -16.928286350773     -16.928286350773     -16.910090124061     -16.842207775277   0.0000   0.0000   0.0000   0.0000
    119    0.065163445603215    0.0 1368.28     -16.937520273225     -16.937520273225     -16.918021343116     -16.852857897513   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    120    0.061155221837199    0.0 1461.47     -16.948135642997     -16.948135642997     -16.927308746874     -16.866153525037   0.0000   0.0000   0.0000   0.0000
    121    0.056569432753168    0.0 1552.63     -16.958213322753     -16.958213322753     -16.936087297366     -16.879517864613   0.0000   0.0000   0.0000   0.0000
    122    0.051357047228067    0.0 1637.46     -16.965803563875     -16.965803563875     -16.942468673406     -16.891111626178   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    123    0.044901153160794    0.0 1712.73     -16.969417891833     -16.969417891833     -16.945010315334     -16.900109162173   0.0000   0.0000   0.0000   0.0000
    124    0.037265981625681    0.0 1777.26     -16.969122646827     -16.969122646827     -16.943795463950     -16.906529482324   0.0000   0.0000   0.0000   0.0000
    125    0.029449460835142    0.0 1831.87     -16.966411780606     -16.966411780606     -16.940306410060     -16.910856949225   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    126    0.022506027037003    0.0 1878.56     -16.962955531055     -16.962955531055     -16.936184783108     -16.913678756071   0.0000   0.0000   0.0000   0.0000
    127    0.016856001482986    0.0 1919.43     -16.959709528033     -16.959709528033     -16.932356444240     -16.915500442757   0.0000   0.0000   0.0000   0.0000
    128    0.012422737950782    0.0 1955.72     -16.957025860221     -16.957025860221     -16.929155542338     -16.916732804387   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    129    0.009047164627823    0.0 1987.47     -16.955094005891     -16.955094005891     -16.926771213792     -16.917724049165   0.0000   0.0000   0.0000   0.0000
    130    0.006595990002541    0.0 2013.63     -16.954035694106     -16.954035694106     -16.925340174596     -16.918744184594   0.0000   0.0000   0.0000   0.0000
    131    0.004883189323088    0.0 2032.61     -16.953789818474     -16.953789818474     -16.924823861821     -16.919940672498   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    132    0.003728567735308    0.0 2042.94     -16.954156279319     -16.954156279319     -16.925043121082     -16.921314553346   0.0000   0.0000   0.0000   0.0000
    133    0.003086594701230    0.0 2043.76     -16.954951205323     -16.954951205323     -16.925826346936     -16.922739752235   0.0000   0.0000   0.0000   0.0000
    134    0.002993078060740    0.0 2035.05     -16.956013807499     -16.956013807499     -16.927013002314     -16.924019924254   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    135    0.003363802090916    0.0 2017.61     -16.957067040674     -16.957067040674     -16.928314820393     -16.924951018302   0.0000   0.0000   0.0000   0.0000
    136    0.003928001846048    0.0 1992.77     -16.957692180585     -16.957692180585     -16.929293961859     -16.925365960013   0.0000   0.0000   0.0000   0.0000
    137    0.004399852696059    0.0 1962.06     -16.957533013502     -16.957533013502     -16.929572380525     -16.925172527829   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    138    0.004666564968803    0.0 1926.86     -16.956519189260     -16.956519189260     -16.929060247549     -16.924393682580   0.0000   0.0000   0.0000   0.0000
    139    0.004774613174109    0.0 1888.11     -16.954867261023     -16.954867261023     -16.927960520152     -16.923185906978   0.0000   0.0000   0.0000   0.0000
    140    0.004781709451544    0.0 1846.27     -16.952893833622     -16.952893833622     -16.926583310707     -16.921801601255   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    141    0.004680008095706    0.0 1801.38     -16.950861088797     -16.950861088797     -16.925190287994     -16.920510279899   0.0000   0.0000   0.0000   0.0000
    142    0.004439160230167    0.0 1753.25     -16.948950442510     -16.948950442510     -16.923965448359     -16.919526288129   0.0000   0.0000   0.0000   0.0000
    143    0.004059181878684    0.0 1701.74     -16.947286402223     -16.947286402223     -16.923035428217     -16.918976246338   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    144    0.003571040677863    0.0 1646.94     -16.945942602734     -16.945942602734     -16.922472688124     -16.918901647446   0.0000   0.0000   0.0000   0.0000
    145    0.003025265900504    0.0 1589.22     -16.944946090950     -16.944946090950     -16.922298665074     -16.919273399173   0.0000   0.0000   0.0000   0.0000
    146    0.002491528262564    0.0 1529.25     -16.944286501265     -16.944286501265     -16.922493727005     -16.920002198742   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    147    0.002034974042050    0.0 1467.78     -16.943892868744     -16.943892868744     -16.922976033841     -16.920941059799   0.0000   0.0000   0.0000   0.0000
    148    0.001671594511501    0.0 1405.54     -16.943594536332     -16.943594536332     -16.923564743352     -16.921893148841   0.0000   0.0000   0.0000   0.0000
    149    0.001365518524675    0.0 1343.06     -16.943149934347     -16.943149934347     -16.924010452632     -16.922644934107   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    150    0.001086158345305    0.0 1280.70     -16.942363446848     -16.942363446848     -16.924112595623     -16.923026437278   0.0000   0.0000   0.0000   0.0000
    151    0.000851422035165    0.0 1218.65     -16.941185156147     -16.941185156147     -16.923818544844     -16.922967122808   0.0000   0.0000   0.0000   0.0000
    152    0.000697872305711    0.0 1157.05     -16.939698287892     -16.939698287892     -16.923209630651     -16.922511758345   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    153    0.000625263763564    0.0 1096.06     -16.938038321066     -16.938038321066     -16.922418752985     -16.921793489222   0.0000   0.0000   0.0000   0.0000
    154    0.000596748062358    0.0 1035.98     -16.936351327479     -16.936351327479     -16.921587876772     -16.920991128710   0.0000   0.0000   0.0000   0.0000
    155    0.000588316304353    0.0  977.20     -16.934803270635     -16.934803270635     -16.920877486847     -16.920289170542   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    156    0.000610613520856    0.0  920.13     -16.933560533834     -16.933560533834     -16.920448048188     -16.919837434667   0.0000   0.0000   0.0000   0.0000
    157    0.000674807962217    0.0  865.14     -16.932713298520     -16.932713298520     -16.920384497985     -16.919709690023   0.0000   0.0000   0.0000   0.0000
    158    0.000758441983113    0.0  812.49     -16.932218178133     -16.932218178133     -16.920639619538     -16.919881177555   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    159    0.000821746947911    0.0  762.35     -16.931931896431     -16.931931896431     -16.921067843043     -16.920246096096   0.0000   0.0000   0.0000   0.0000
    160    0.000848425143455    0.0  714.81     -16.931702099192     -16.931702099192     -16.921515625347     -16.920667200204   0.0000   0.0000   0.0000   0.0000
    161    0.000853776247316    0.0  669.91     -16.931425372271     -16.931425372271     -16.921878716313     -16.921024940066   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    162    0.000853712131575    0.0  627.75     -16.931040713991     -16.931040713991     -16.922094868555     -16.921241156424   0.0000   0.0000   0.0000   0.0000
    163    0.000840247735102    0.0  588.48     -16.930507067768     -16.930507067768     -16.922120912493     -16.921280664757   0.0000   0.0000   0.0000   0.0000
    164    0.000793908031489    0.0  552.29     -16.929811619186     -16.929811619186     -16.921941105356     -16.921147197324   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    165    0.000712141390632    0.0  519.42     -16.928993911536     -16.928993911536     -16.921591768880     -16.920879627490   0.0000   0.0000   0.0000   0.0000
    166    0.000616087936035    0.0  490.07     -16.928141372212     -16.928141372212     -16.921157522660     -16.920541434724   0.0000   0.0000   0.0000   0.0000
    167    0.000530057093786    0.0  464.36     -16.927348103384     -16.927348103384     -16.920730606657     -16.920200549564   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    168    0.000461057661464    0.0  442.36     -16.926674580541     -16.926674580541     -16.920370714164     -16.919909656502   0.0000   0.0000   0.0000   0.0000
    169    0.000400465879001    0.0  424.05     -16.926142224986     -16.926142224986     -16.920099307243     -16.919698841364   0.0000   0.0000   0.0000   0.0000
    170    0.000340445441106    0.0  409.40     -16.925755316918     -16.925755316918     -16.919921057284     -16.919580611843   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    171    0.000283295932738    0.0  398.41     -16.925517613327     -16.925517613327     -16.919840003081     -16.919556707148   0.0000   0.0000   0.0000   0.0000
    172    0.000235683366250    0.0  391.07     -16.925427807411     -16.925427807411     -16.919854747090     -16.919619063723   0.0000   0.0000   0.0000   0.0000
    173    0.000199144444390    0.0  387.42     -16.925467806804     -16.925467806804     -16.919946749293     -16.919747604848   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    174    0.000169356355483    0.0  387.50     -16.925603092252     -16.925603092252     -16.920080938002     -16.919911581647   0.0000   0.0000   0.0000   0.0000
    175    0.000142783895732    0.0  391.33     -16.925795524323     -16.925795524323     -16.920218861673     -16.920076077777   0.0000   0.0000   0.0000   0.0000
    176    0.000120799393182    0.0  398.89     -16.926014582853     -16.926014582853     -16.920330194815     -16.920209395422   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    177    0.000106912237250    0.0  410.13     -16.926238922946     -16.926238922946     -16.920394370319     -16.920287458082   0.0000   0.0000   0.0000   0.0000
    178    0.000101942447095    0.0  424.96     -16.926453214536     -16.926453214536     -16.920397301968     -16.920295359521   0.0000   0.0000   0.0000   0.0000
    179    0.000103030065739    0.0  443.28     -16.926648075339     -16.926648075339     -16.920331095007     -16.920228064942   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    180    0.000106491790515    0.0  464.98     -16.926823478584     -16.926823478584     -16.920197245540     -16.920090753750   0.0000   0.0000   0.0000   0.0000
    181    0.000110457483297    0.0  489.96     -16.926990716644     -16.926990716644     -16.920008500204     -16.919898042721   0.0000   0.0000   0.0000   0.0000
    182    0.000114792981861    0.0  518.12     -16.927170130323     -16.927170130323     -16.919786613409     -16.919671820427   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    183    0.000119474984648    0.0  549.35     -16.927386428682     -16.927386428682     -16.919557790072     -16.919438315087   0.0000   0.0000   0.0000   0.0000
    184    0.000123817943468    0.0  583.54     -16.927664870941     -16.927664870941     -16.919349008711     -16.919225190767   0.0000   0.0000   0.0000   0.0000
    185    0.000127244909515    0.0  620.54     -16.928029103428     -16.928029103428     -16.919185942727     -16.919058697818   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    186    0.000130251640679    0.0  660.19     -16.928498744334     -16.928498744334     -16.919090538915     -16.918960287274   0.0000   0.0000   0.0000   0.0000
    187    0.000134159019775    0.0  702.31     -16.929085094371     -16.929085094371     -16.919076655603     -16.918942496583   0.0000   0.0000   0.0000   0.0000
    188    0.000139943899357    0.0  746.71     -16.929786050773     -16.929786050773     -16.919144901927     -16.919004958028   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    189    0.000147614015643    0.0  793.19     -16.930583303360     -16.930583303360     -16.919279818997     -16.919132204982   0.0000   0.0000   0.0000   0.0000
    190    0.000156766220227    0.0  841.53     -16.931444069529     -16.931444069529     -16.919451681978     -16.919294915757   0.0000   0.0000   0.0000   0.0000
    191    0.000167366558481    0.0  891.50     -16.932326950096     -16.932326950096     -16.919622475399     -16.919455108840   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    192    0.000179653784563    0.0  942.83     -16.933190144902     -16.933190144902     -16.919754216748     -16.919574562964   0.0000   0.0000   0.0000   0.0000
    193    0.000193472633453    0.0  995.22     -16.934000701968     -16.934000701968     -16.919818237804     -16.919624765170   0.0000   0.0000   0.0000   0.0000
    194    0.000208167175487    0.0 1048.33     -16.934743358761     -16.934743358761     -16.919803950630     -16.919595783454   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    195    0.000223259851788    0.0 1101.83     -16.935426041868     -16.935426041868     -16.919724183602     -16.919500923750   0.0000   0.0000   0.0000   0.0000
    196    0.000238941786795    0.0 1155.38     -16.936078466346     -16.936078466346     -16.919613592007     -16.919374650220   0.0000   0.0000   0.0000   0.0000
    197    0.000255660917495    0.0 1208.62     -16.936742862468     -16.936742862468     -16.919519248386     -16.919263587469   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    198    0.000273354808867    0.0 1261.23     -16.937460070656     -16.937460070656     -16.919486706311     -16.919213351502   0.0000   0.0000   0.0000   0.0000
    199    0.000291320494870    0.0 1312.88     -16.938256656758     -16.938256656758     -16.919547192925     -16.919255872430   0.0000   0.0000   0.0000   0.0000
    200    0.000308823687170    0.0 1363.25     -16.939137529711     -16.939137529711     -16.919710368158     -16.919401544471   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    201    0.000325628797476    0.0 1411.97     -16.940085524663     -16.940085524663     -16.919964048000     -16.919638419203   0.0000   0.0000   0.0000   0.0000
    202    0.000341838638958    0.0 1458.68     -16.941067121787     -16.941067121787     -16.920280006560     -16.919938167921   0.0000   0.0000   0.0000   0.0000
    203    0.000357345301691    0.0 1502.98     -16.942042140597     -16.942042140597     -16.920623672115     -16.920266326813   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    204    0.000371612498587    0.0 1544.47     -16.942974539392     -16.942974539392     -16.920964856096     -16.920593243598   0.0000   0.0000   0.0000   0.0000
    205    0.000384034040347    0.0 1582.72     -16.943840855051     -16.943840855051     -16.921286081535     -16.920902047495   0.0000   0.0000   0.0000   0.0000
    206    0.000394445434697    0.0 1617.31     -16.944633608995     -16.944633608995     -16.921585870959     -16.921191425524   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    207    0.000403268962272    0.0 1647.83     -16.945358991955     -16.945358991955     -16.921876327413     -16.921473058451   0.0000   0.0000   0.0000   0.0000
    208    0.000411221337093    0.0 1673.88     -16.946030574711     -16.946030574711     -16.922176758138     -16.921765536801   0.0000   0.0000   0.0000   0.0000
    209    0.000418919143814    0.0 1695.06     -16.946662162491     -16.946662162491     -16.922506448821     -16.922087529677   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    210    0.000426698497744    0.0 1711.02     -16.947262600783     -16.947262600783     -16.922879386676     -16.922452688178   0.0000   0.0000   0.0000   0.0000
    211    0.000434670100928    0.0 1721.44     -16.947833801138     -16.947833801138     -16.923302200499     -16.922867530398   0.0000   0.0000   0.0000   0.0000
    212    0.000442819537160    0.0 1726.00     -16.948371787614     -16.948371787614     -16.923775126945     -16.923332307408   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    213    0.000451001177268    0.0 1724.47     -16.948869410474     -16.948869410474     -16.924294659616     -16.923843658439   0.0000   0.0000   0.0000   0.0000
    214    0.000458857977700    0.0 1716.61     -16.949319257548     -16.949319257548     -16.924856413684     -16.924397555707   0.0000   0.0000   0.0000   0.0000
    215    0.000465827813947    0.0 1702.28     -16.949715483591     -16.949715483591     -16.925456916916     -16.924991089103   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    216    0.000471335604997    0.0 1681.34     -16.950054266817     -16.950054266817     -16.926094018198     -16.925622682593   0.0000   0.0000   0.0000   0.0000
    217    0.000475061434201    0.0 1653.75     -16.950333047230     -16.950333047230     -16.926766051562     -16.926290990128   0.0000   0.0000   0.0000   0.0000
    218    0.000477044868105    0.0 1619.49     -16.950549251112     -16.950549251112     -16.927470455325     -16.926993410457   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    219    0.000477523021840    0.0 1578.64     -16.950699294605     -16.950699294605     -16.928202650087     -16.927725127066   0.0000   0.0000   0.0000   0.0000
    220    0.000476678106262    0.0 1531.35     -16.950778572771     -16.950778572771     -16.928955903464     -16.928479225358   0.0000   0.0000   0.0000   0.0000
    221    0.000474546575379    0.0 1477.84     -16.950782739215     -16.950782739215     -16.929722508282     -16.929247961707   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    222    0.000471112301778    0.0 1418.46     -16.950709743367     -16.950709743367     -16.930495754665     -16.930024642363   0.0000   0.0000   0.0000   0.0000
    223    0.000466377752950    0.0 1353.62     -16.950561621247     -16.950561621247     -16.931271694731     -16.930805316978   0.0000   0.0000   0.0000   0.0000
    224    0.000460285021495    0.0 1283.83     -16.950345145743     -16.950345145743     -16.932049801801     -16.931589516779   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    225    0.000452617208910    0.0 1209.69     -16.950071005804     -16.950071005804     -16.932832187430     -16.932379570221   0.0000   0.0000   0.0000   0.0000
    226    0.000443071715310    0.0 1131.89     -16.949752040025     -16.949752040025     -16.933621897557     -16.933178825842   0.0000   0.0000   0.0000   0.0000
    227    0.000431477966850    0.0 1051.20     -16.949401011879     -16.949401011879     -16.934420774016     -16.933989296049   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    228    0.000417945413285    0.0  968.45     -16.949028529810     -16.949028529810     -16.935227485912     -16.934809540498   0.0000   0.0000   0.0000   0.0000
    229    0.000402812208922    0.0  884.55     -16.948641689648     -16.948641689648     -16.936036309424     -16.935633497215   0.0000   0.0000   0.0000   0.0000
    230    0.000386485127989    0.0  800.44     -16.948243904553     -16.948243904553     -16.936837120424     -16.936450635296   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    231    0.000369331620567    0.0  717.11     -16.947836100386     -16.947836100386     -16.937616775392     -16.937247443772   0.0000   0.0000   0.0000   0.0000
    232    0.000351665170172    0.0  635.58     -16.947418839303     -16.947418839303     -16.938361441298     -16.938009776128   0.0000   0.0000   0.0000   0.0000
    233    0.000333753950858    0.0  556.85     -16.946994649580     -16.946994649580     -16.939059151784     -16.938725397833   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    234    0.000315806404183    0.0  481.94     -16.946569691455     -16.946569691455     -16.939701719286     -16.939385912882   0.0000   0.0000   0.0000   0.0000
    235    0.000297967927927    0.0  411.82     -16.946154294182     -16.946154294182     -16.940285536140     -16.939987568213   0.0000   0.0000   0.0000   0.0000
    236    0.000280372137729    0.0  347.43     -16.945762179723     -16.945762179723     -16.940811073877     -16.940530701740   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    237    0.000263223511610    0.0  289.62     -16.945408606628     -16.945408606628     -16.941281303933     -16.941018080422   0.0000   0.0000   0.0000   0.0000
    238    0.000246841152631    0.0  239.18     -16.945107850386     -16.945107850386     -16.941699443358     -16.941452602205   0.0000   0.0000   0.0000   0.0000
    239    0.000231623013120    0.0  196.76     -16.944870849118     -16.944870849118     -16.942066842240     -16.941835219227   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    240    0.000217956376963    0.0  162.94     -16.944703615795     -16.944703615795     -16.942381604828     -16.942163648451   0.0000   0.0000   0.0000   0.0000
    241    0.000206135531284    0.0  138.13     -16.944606945555     -16.944606945555     -16.942638467521     -16.942432331990   0.0000   0.0000   0.0000   0.0000
    242    0.000196327431856    0.0  122.63     -16.944577427493     -16.944577427493     -16.942829940376     -16.942633612944   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    243    0.000188584513621    0.0  116.56     -16.944609393465     -16.944609393465     -16.942948342587     -16.942759758074   0.0000   0.0000   0.0000   0.0000
    244    0.000182881804410    0.0  119.93     -16.944697076761     -16.944697076761     -16.942988001762     -16.942805119957   0.0000   0.0000   0.0000   0.0000
    245    0.000179157781972    0.0  132.58     -16.944836302909     -16.944836302909     -16.942946935454     -16.942767777672   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    246    0.000177347399642    0.0  154.22     -16.945025184782     -16.945025184782     -16.942827484457     -16.942650137057   0.0000   0.0000   0.0000   0.0000
    247    0.000177399525820    0.0  184.41     -16.945263668862     -16.945263668862     -16.942635745517     -16.942458345992   0.0000   0.0000   0.0000   0.0000
    248    0.000179274095951    0.0  222.59     -16.945552185464     -16.945552185464     -16.942380061803     -16.942200787707   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    249    0.000182922214696    0.0  268.12     -16.945889929685     -16.945889929685     -16.942069107392     -16.941886185178   0.0000   0.0000   0.0000   0.0000
    250    0.000188261263265    0.0  320.21     -16.946273418760     -16.946273418760     -16.941710222336     -16.941521961073   0.0000   0.0000   0.0000   0.0000
    251    0.000195158656170    0.0  378.04     -16.946695779166     -16.946695779166     -16.941308461039     -16.941113302382   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    252    0.000203432086248    0.0  440.71     -16.947147023395     -16.947147023395     -16.940866620103     -16.940663188017   0.0000   0.0000   0.0000   0.0000
    253    0.000212864836547    0.0  507.28     -16.947615150822     -16.947615150822     -16.940386083575     -16.940173218738   0.0000   0.0000   0.0000   0.0000
    254    0.000223227849159    0.0  576.79     -16.948087695576     -16.948087695576     -16.939868111329     -16.939644883480   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    255    0.000234298303772    0.0  648.26     -16.948553207572     -16.948553207572     -16.939315061476     -16.939080763172   0.0000   0.0000   0.0000   0.0000
    256    0.000245867558688    0.0  720.75     -16.949002251113     -16.949002251113     -16.938731139009     -16.938485271450   0.0000   0.0000   0.0000   0.0000
    257    0.000257738278303    0.0  793.31     -16.949427684353     -16.949427684353     -16.938122444150     -16.937864705872   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    258    0.000269716877077    0.0  865.08     -16.949824301704     -16.949824301704     -16.937496412368     -16.937226695490   0.0000   0.0000   0.0000   0.0000
    259    0.000281608806558    0.0  935.20     -16.950188018188     -16.950188018188     -16.936860831636     -16.936579222830   0.0000   0.0000   0.0000   0.0000
    260    0.000293221717949    0.0 1002.91     -16.950515036945     -16.950515036945     -16.936222879473     -16.935929657755   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    261    0.000304377132193    0.0 1067.52     -16.950801211832     -16.950801211832     -16.935588387893     -16.935284010761   0.0000   0.0000   0.0000   0.0000
    262    0.000314925596233    0.0 1128.39     -16.951041845292     -16.951041845292     -16.934961569748     -16.934646644151   0.0000   0.0000   0.0000   0.0000
    263    0.000324757383433    0.0 1184.98     -16.951231892064     -16.951231892064     -16.934345170698     -16.934020413315   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    264    0.000333802766747    0.0 1236.82     -16.951366432502     -16.951366432502     -16.933740907237     -16.933407104470   0.0000   0.0000   0.0000   0.0000
    265    0.000342022955394    0.0 1283.54     -16.951441255277     -16.951441255277     -16.933150031073     -16.932808008117   0.0000   0.0000   0.0000   0.0000
    266    0.000349398322393    0.0 1324.82     -16.951453335998     -16.951453335998     -16.932573809544     -16.932224411222   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    267    0.000355920248022    0.0 1360.45     -16.951401096655     -16.951401096655     -16.932013810054     -16.931657889806   0.0000   0.0000   0.0000   0.0000
    268    0.000361588905908    0.0 1390.28     -16.951284471943     -16.951284471943     -16.931472015072     -16.931110426166   0.0000   0.0000   0.0000   0.0000
    269    0.000366414875869    0.0 1414.25     -16.951104743920     -16.951104743920     -16.930950725629     -16.930584310753   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    270    0.000370422003423    0.0 1432.35     -16.950864239263     -16.950864239263     -16.930452340625     -16.930081918621   0.0000   0.0000   0.0000   0.0000
    271    0.000373649967113    0.0 1444.63     -16.950565974826     -16.950565974826     -16.929979089538     -16.929605439571   0.0000   0.0000   0.0000   0.0000
    272    0.000376154381756    0.0 1451.20     -16.950213306898     -16.950213306898     -16.929532767309     -16.929156612928   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    273    0.000378002832130    0.0 1452.22     -16.949809631528     -16.949809631528     -16.929114515394     -16.928736512562   0.0000   0.0000   0.0000   0.0000
    274    0.000379267292164    0.0 1447.90     -16.949358180262     -16.949358180262     -16.928724693617     -16.928345426325   0.0000   0.0000   0.0000   0.0000
    275    0.000380015520189    0.0 1438.47     -16.948861925577     -16.948861925577     -16.928362859651     -16.927982844131   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    276    0.000380305733226    0.0 1424.20     -16.948323633517     -16.948323633517     -16.928027896385     -16.927647590652   0.0000   0.0000   0.0000   0.0000
    277    0.000380186587050    0.0 1405.39     -16.947746011664     -16.947746011664     -16.927718236630     -16.927338050043   0.0000   0.0000   0.0000   0.0000
    278    0.000379700730056    0.0 1382.38     -16.947131963724     -16.947131963724     -16.927432195401     -16.927052494671   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    279    0.000378888277159    0.0 1355.48     -16.946484795888     -16.946484795888     -16.927168251950     -16.926789363673   0.0000   0.0000   0.0000   0.0000
    280    0.000377787317811    0.0 1325.07     -16.945808390413     -16.945808390413     -16.926925293389     -16.926547506071   0.0000   0.0000   0.0000   0.0000
    281    0.000376431165872    0.0 1291.49     -16.945107208079     -16.945107208079     -16.926702678773     -16.926326247607   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    282    0.000374843099486    0.0 1255.10     -16.944386132747     -16.944386132747     -16.926500135856     -16.926125292757   0.0000   0.0000   0.0000   0.0000
    283    0.000373031839835    0.0 1216.27     -16.943650231344     -16.943650231344     -16.926317564711     -16.925944532871   0.0000   0.0000   0.0000   0.0000
    284    0.000370989734004    0.0 1175.36     -16.942904434730     -16.942904434730     -16.926154755719     -16.925783765985   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    285    0.000368693712867    0.0 1132.73     -16.942153303572     -16.942153303572     -16.926011188244     -16.925642494531   0.0000   0.0000   0.0000   0.0000
    286    0.000366108746020    0.0 1088.72     -16.941400877988     -16.941400877988     -16.925885910233     -16.925519801487   0.0000   0.0000   0.0000   0.0000
    287    0.000363192853615    0.0 1043.68     -16.940650686965     -16.940650686965     -16.925777575146     -16.925414382293   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    288    0.000359902253405    0.0  997.94     -16.939905870993     -16.939905870993     -16.925684589181     -16.925324686928   0.0000   0.0000   0.0000   0.0000
    289    0.000356194494244    0.0  951.82     -16.939169347895     -16.939169347895     -16.925605297948     -16.925249103454   0.0000   0.0000   0.0000   0.0000
    290    0.000352028579932    0.0  905.63     -16.938443971625     -16.938443971625     -16.925538161728     -16.925186133148   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    291    0.000347362865288    0.0  859.66     -16.937732640224     -16.937732640224     -16.925481875533     -16.925134512668   0.0000   0.0000   0.0000   0.0000
    292    0.000342152417934    0.0  814.20     -16.937038299254     -16.937038299254     -16.925435380922     -16.925093228504   0.0000   0.0000   0.0000   0.0000
    293    0.000336347766163    0.0  769.51     -16.936363898683     -16.936363898683     -16.925397828509     -16.925061480743   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    294    0.000329896288910    0.0  725.85     -16.935712314991     -16.935712314991     -16.925368503987     -16.925038607698   0.0000   0.0000   0.0000   0.0000
    295    0.000322746108765    0.0  683.44     -16.935086296756     -16.935086296756     -16.925346776589     -16.925024030480   0.0000   0.0000   0.0000   0.0000
    296    0.000314851525147    0.0  642.52     -16.934488416815     -16.934488416815     -16.925332053334     -16.925017201808   0.0000   0.0000   0.0000   0.0000
NOTE: eigenvalues are not computed without ortho
    297    0.000306178703767    0.0  603.29     -16.933921067416     -16.933921067416     -16.925323775318     -16.925017596615   0.0000   0.0000   0.0000   0.0000
    298    0.000296710488741    0.0  565.94     -16.933386454151     -16.933386454151     -16.925321411596     -16.925024701107   0.0000   0.0000   0.0000   0.0000
    299    0.000286449483764    0.0  530.65     -16.932886607507     -16.932886607507     -16.925324469284     -16.925038019800   0.0000   0.0000   0.0000   0.0000

 * Physical Quantities at step:   300
NOTE: eigenvalues are not computed without ortho


                total energy =      -16.93242335817 Hartree a.u.
              kinetic energy =        9.60515 Hartree a.u.
        electrostatic energy =      -21.84854 Hartree a.u.
                         esr =        0.00003 Hartree a.u.
                       eself =       30.31961 Hartree a.u.
      pseudopotential energy =       -3.04642 Hartree a.u.
  n-l pseudopotential energy =        2.14513 Hartree a.u.
 exchange-correlation energy =       -3.78775 Hartree a.u.
           average potential =        0.00000 Hartree a.u.



   Eigenvalues (eV), kp =   1 , spin =  1

    0.00    0.00    0.00    0.00
 
 
   CELL_PARAMETERS
   10.00000000    0.00000000    0.00000000
    0.00000000   10.00000000    0.00000000
    0.00000000    0.00000000   10.00000000

   System Density [g/cm^3] :              0.2017098000


   System Volume [A.U.^3] :           1000.0000000000


   Center of mass square displacement (a.u.):   0.000000

   ATOMIC_POSITIONS
   H       0.84967708774519E+00     0.12757163301713E+01     0.91446192724417E+00
   H      -0.10748735782622E+01     0.49781746741542E+00    -0.14676422794295E+01
   O      -0.29365543184269E+00    -0.58760032922417E+00     0.42184967826158E+00
 
   ATOMIC_VELOCITIES
   H       0.13245711499039E-02     0.28564739582640E-03     0.13539242823463E-02
   H      -0.17889353066428E-02    -0.49508498293112E-04    -0.93815827379773E-03
   O       0.29022759796179E-04    -0.14758681095850E-04    -0.25985375534283E-04
 


   Partial temperatures (for each ionic specie) 
   Species  Temp (K)   Mean Square Displacement (a.u.)
        1   7.44E+02     8.7991E-01
        2   5.33E+00     7.5260E-03
    300    0.000275419059571    0.0  497.58     -16.932423358166     -16.932423358166     -16.925332466180     -16.925057047120   0.0000   0.0000   0.0000   0.0000

   writing restart file (with schema): ./traj/cp_91.save/
     restart      :      0.00s CPU      0.03s WALL (       1 calls)


   Averaged Physical Quantities
                      accumulated      this run
   ekinc         :        0.02595       0.02595 (AU)
   ekin          :       10.72383      10.72383 (AU)
   epot          :      -29.80602     -29.80602 (AU)
   total energy  :      -17.01794     -17.01794 (AU)
   temperature   :      772.06140     772.06140 (K )
   enthalpy      :      -11.35059     -11.35059 (AU)
   econs         :      -17.00693     -17.00693 (AU)
   pressure      :        0.00000       0.00000 (Gpa)
   volume        :     1000.00000    1000.00000 (AU)



     Called by MAIN_LOOP:
     initialize   :      0.28s CPU      0.30s WALL (       1 calls)
     main_loop    :    157.54s CPU    173.39s WALL (     300 calls)
     cpr_total    :    157.56s CPU    173.44s WALL (       1 calls)

     Called by INIT_RUN:

     Called by CPR:
     cpr_md       :    157.55s CPU    173.44s WALL (     300 calls)
     move_electro :    157.14s CPU    172.69s WALL (     301 calls)

     Called by move_electrons:
     rhoofr       :     15.99s CPU     16.26s WALL (    1525 calls)
     vofrho       :    132.82s CPU    147.78s WALL (    1525 calls)
     dforce       :      6.14s CPU      6.30s WALL (    1668 calls)
     calphi       :      0.07s CPU      0.07s WALL (     833 calls)
     nlfl         :      0.00s CPU      0.00s WALL (     301 calls)
     gram         :      0.40s CPU      0.39s WALL (    1523 calls)

     Small boxes:

     Low-level routines:
     prefor       :      0.02s CPU      0.03s WALL (    1234 calls)
     nlfq         :      0.04s CPU      0.04s WALL (     301 calls)
     nlsm1        :      0.13s CPU      0.19s WALL (    4504 calls)
     nlsm2        :      0.04s CPU      0.03s WALL (     301 calls)
     fft          :     21.70s CPU     21.82s WALL (   12201 calls)
     ffts         :      5.20s CPU      5.23s WALL (    3050 calls)
     fftw         :      9.79s CPU      9.99s WALL (    6386 calls)
     betagx       :      0.09s CPU      0.10s WALL (       1 calls)
     qradx        :      0.00s CPU      0.00s WALL (       1 calls)
     gram         :      0.40s CPU      0.39s WALL (    1523 calls)
     nlinit       :      0.25s CPU      0.25s WALL (       1 calls)
     init_dim     :      0.02s CPU      0.02s WALL (       1 calls)
     newnlinit    :      0.00s CPU      0.00s WALL (       1 calls)
     from_scratch :      0.01s CPU      0.01s WALL (       1 calls)
     strucf       :      0.20s CPU      0.25s WALL (     302 calls)
     calbec       :      0.14s CPU      0.20s WALL (    4504 calls)
 
 
     CP           :   2m37.90s CPU   2m53.82s WALL

 
   This run was terminated on:  15:43:11  13Jan2021            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
