 DBCSR| CPU Multiplication driver                                           XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2021-07-01 17:46:52.971
 ***** ** ***  *** **   PROGRAM STARTED ON                               c53-018
 **    ****   ******    PROGRAM STARTED BY                              ybzhuang
 ***** **    ** ** **   PROGRAM PROCESS ID                                394775
  **** **  *******  **  PROGRAM STARTED IN /data/ybzhuang/workdirs/CoO100-ml/wor
                                           kdirs/fp/52dbdd53-8307-41df-80be-dc25
                                           da11e058/task.000.000178

 CP2K| version string:                                          CP2K version 7.1
 CP2K| source code revision number:                                  git:e635599
 CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib   
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                           Mon Mar 8 20:53:19 CST 2021
 CP2K| Program compiled on                                                 mgt01
 CP2K| Program compiled for                                                local
 CP2K| Data directory path                        /data/share/apps/cp2k/7.1/data
 CP2K| Input file name                                                 input.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                      GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                      DPGEN
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 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                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            96
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name                Intel(R) Xeon(R) Gold 6226R CPU @ 2.90GHz
 GLOBAL| CPUID                                                              1003
 GLOBAL| Compiled for CPUID                                                 1002
 HINT in environment.F:814 The compiler target flags (x86_avx2) used to build
   this binary cannot exploit all extensions of this CPU model (x86_avx512).
   Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            196481368     196472820     196481368     196475781
 MEMORY| MemFree             188584196     188577732     190659272     189601323
 MEMORY| Buffers                  1092             0          2196          1096
 MEMORY| Cached                2405608        619200       2405920       1524383
 MEMORY| Slab                   589336        445376        589336        495520
 MEMORY| SReclaimable           202560        161368        202624        175905
 MEMORY| MemLikelyFree       191193456     191187368     191442208     191302707


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                         2814.757
 CELL_TOP| Vector a [angstrom     8.533     0.000     0.000    |a| =       8.533
 CELL_TOP| Vector b [angstrom     0.000     8.533     0.000    |b| =       8.533
 CELL_TOP| Vector c [angstrom     0.000     0.000    38.654    |c| =      38.654
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                             2814.757
 CELL| Vector a [angstrom]:       8.533     0.000     0.000    |a| =       8.533
 CELL| Vector b [angstrom]:       0.000     8.533     0.000    |b| =       8.533
 CELL| Vector c [angstrom]:       0.000     0.000    38.654    |c| =      38.654
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                         2814.757
 CELL_REF| Vector a [angstrom     8.533     0.000     0.000    |a| =       8.533
 CELL_REF| Vector b [angstrom     0.000     8.533     0.000    |b| =       8.533
 CELL_REF| Vector c [angstrom     0.000     0.000    38.654    |c| =      38.654
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
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 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2019)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    2
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW

 DFT+U| Method                                                  MULLIKEN_CHARGES
 DFT+U| Check atomic kind information for details
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.2170
 vdW POTENTIAL|          s8 Scaling Factor:                               0.7220
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                600.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               600.0
 QS|                           2) grid level                               200.0
 QS|                           3) grid level                                66.7
 QS|                           4) grid level                                22.2
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                3.2E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-15
 QS|                         eps_rho_gspace:                             1.0E-13
 QS|                         eps_rho_rspace:                             1.0E-13
 QS|                         eps_gvg_rspace:                             3.2E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   3.2E-09


 ATOMIC KIND INFORMATION

  1. Atomic kind: Al                                    Number of atoms:      20

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.365268       1.064825
                                                         4.376458       0.104866
                                                         1.999998      -0.862858
                                                         0.834300      -0.262031
                                                         0.307482      -0.018089
                                                         0.095840      -0.010281

                          1       2    3s                8.365268       0.314661
                                                         4.376458       0.067973
                                                         1.999998      -0.381507
                                                         0.834300      -0.269316
                                                         0.307482       0.083179
                                                         0.095840       0.115036

                          1       3    4s                8.365268      -0.139380
                                                         4.376458       0.299832
                                                         1.999998       0.115427
                                                         0.834300       0.879401
                                                         0.307482      -0.824138
                                                         0.095840       0.204433

                          1       4    3px               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3py               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3pz               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199

                          1       5    4px               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4py               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4pz               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248

                          1       6    4dx2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dxy              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dxz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dy2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dyz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dz2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852

                          1       7    5dx2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dxy              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dxz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dy2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dyz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dz2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285

                          1       8    5fx3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fx2y             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fx2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxy2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxyz             8.365268      -2.354856
                                                         4.376458      -3.073258
                                                         1.999998      -2.005739
                                                         0.834300      -1.947383
                                                         0.307482      -0.255547
                                                         0.095840       0.011745
                          1       8    5fxz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fy3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fy2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fyz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fz3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032

     GTH Potential information for                                   GTH-PBE-q17

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.967467
       Electronic configuration (s p d ...):                           4   6   7

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.355000    4.828197    0.368143

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.276801   -0.584496    9.286293
                                    9.286293  -11.988552
                   1    0.268158   -6.851953    5.680133
                                    5.680133   -6.720824
                   2    0.222584  -12.333150

     A DFT+U correction is applied to atoms of this atomic kind:
       Angular quantum momentum number L:                                      2
       U(eff) = (U - J) value in [eV]:                                     3.600

  2. Atomic kind: Co                                    Number of atoms:      20

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.365268       1.064825
                                                         4.376458       0.104866
                                                         1.999998      -0.862858
                                                         0.834300      -0.262031
                                                         0.307482      -0.018089
                                                         0.095840      -0.010281

                          1       2    3s                8.365268       0.314661
                                                         4.376458       0.067973
                                                         1.999998      -0.381507
                                                         0.834300      -0.269316
                                                         0.307482       0.083179
                                                         0.095840       0.115036

                          1       3    4s                8.365268      -0.139380
                                                         4.376458       0.299832
                                                         1.999998       0.115427
                                                         0.834300       0.879401
                                                         0.307482      -0.824138
                                                         0.095840       0.204433

                          1       4    3px               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3py               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3pz               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199

                          1       5    4px               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4py               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4pz               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248

                          1       6    4dx2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dxy              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dxz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dy2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dyz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dz2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852

                          1       7    5dx2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dxy              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dxz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dy2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dyz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dz2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285

                          1       8    5fx3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fx2y             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fx2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxy2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxyz             8.365268      -2.354856
                                                         4.376458      -3.073258
                                                         1.999998      -2.005739
                                                         0.834300      -1.947383
                                                         0.307482      -0.255547
                                                         0.095840       0.011745
                          1       8    5fxz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fy3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fy2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fyz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fz3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032

     GTH Potential information for                                   GTH-PBE-q17

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.967467
       Electronic configuration (s p d ...):                           4   6   7

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.355000    4.828197    0.368143

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.276801   -0.584496    9.286293
                                    9.286293  -11.988552
                   1    0.268158   -6.851953    5.680133
                                    5.680133   -6.720824
                   2    0.222584  -12.333150

     A DFT+U correction is applied to atoms of this atomic kind:
       Angular quantum momentum number L:                                      2
       U(eff) = (U - J) value in [eV]:                                     3.600

  3. Atomic kind: H                                     Number of atoms:     148

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               3
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                    5
       Number of spherical basis functions:                                    5
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.068468      -0.133023
                                                         2.680223      -0.177618
                                                         0.791502      -0.258419
                                                         0.239116      -0.107525
                                                         0.082193      -0.014019

                          1       2    3s               10.068468       0.344673
                                                         2.680223       1.819821
                                                         0.791502      -0.999069
                                                         0.239116       0.017430
                                                         0.082193       0.082660

                          1       3    3px              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3py              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3pz              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440

     GTH Potential information for                                    GTH-PBE-q1

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.178900    0.724463

  4. Atomic kind: O                                     Number of atoms:     114

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

     GTH Potential information for                                    GTH-PBE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.360253
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.244554  -16.667215    2.487311

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.220956   18.337458
                   1    0.211332


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   4
                             - Atoms:                                        302
                             - Shell sets:                                   302
                             - Shells:                                      1334
                             - Primitive Cartesian functions:               1550
                             - Cartesian basis functions:                   3576
                             - Spherical basis functions:                   3262

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      3


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Co  27    0.772952    1.046610    4.349800     17.00      58.9332
       2     1 Co  27    0.673906    2.986320    2.311110     17.00      58.9332
       3     1 Co  27    2.955400    0.860018    2.248680     17.00      58.9332
       4     1 Co  27    5.011510    7.306510    2.226850     17.00      58.9332
       5     1 Co  27    7.047330    7.542630   38.603300     17.00      58.9332
       6     1 Co  27    2.877810    3.039910    0.121442     17.00      58.9332
       7     1 Co  27    0.975833    5.167600    0.055087     17.00      58.9332
       8     1 Co  27    2.947490    7.310700    4.305750     17.00      58.9332
       9     1 Co  27    4.935640    5.163860    4.262020     17.00      58.9332
      10     1 Co  27    7.153490    2.979880    4.337570     17.00      58.9332
      11     1 Co  27    7.061260    5.269620    2.067850     17.00      58.9332
      12     1 Co  27    0.852413    7.390160    6.287700     17.00      58.9332
      13     1 Co  27    5.033300    3.025440    6.290610     17.00      58.9332
      14     1 Co  27    7.106820    0.829033    6.377540     17.00      58.9332
      15     1 Co  27    2.901900    5.099150    6.286920     17.00      58.9332
      16     1 Co  27    4.919970    0.965284   38.616600     17.00      58.9332
      17     1 Co  27    7.294490    7.173990    8.538250     17.00      58.9332
      18     1 Co  27    2.852160    3.252690    8.661040     17.00      58.9332
      19     1 Co  27    0.919714    5.381210    8.568090     17.00      58.9332
      20     1 Co  27    4.899360    0.905979    8.505370     17.00      58.9332
      21     2 Co  27    5.165050    2.974370    2.385420     17.00      58.9332
      22     2 Co  27    0.610294    5.230330    4.326880     17.00      58.9332
      23     2 Co  27    5.064000    0.756750    4.376250     17.00      58.9332
      24     2 Co  27    4.855800    5.181700    8.594120     17.00      58.9332
      25     2 Co  27    2.814010    7.405070    8.691370     17.00      58.9332
      26     2 Co  27    7.233910    7.267070    4.227820     17.00      58.9332
      27     2 Co  27    7.189510    0.962452    2.229400     17.00      58.9332
      28     2 Co  27    2.815640    3.053650    4.228070     17.00      58.9332
      29     2 Co  27    2.875870    7.274390   38.613200     17.00      58.9332
      30     2 Co  27    0.707087    0.931557   38.633000     17.00      58.9332
      31     2 Co  27    2.816990    5.054250    2.218100     17.00      58.9332
      32     2 Co  27    5.106550    7.274550    6.464920     17.00      58.9332
      33     2 Co  27    7.164210    2.946920   38.647000     17.00      58.9332
      34     2 Co  27    0.735849    3.096210    6.427060     17.00      58.9332
      35     2 Co  27    7.134030    5.204710    6.253510     17.00      58.9332
      36     2 Co  27    7.241260    3.065130    8.513850     17.00      58.9332
      37     2 Co  27    0.721020    7.434140    2.105460     17.00      58.9332
      38     2 Co  27    0.863058    0.888601    8.740710     17.00      58.9332
      39     2 Co  27    2.887530    1.018790    6.429970     17.00      58.9332
      40     2 Co  27    4.967980    5.230290    0.072048     17.00      58.9332
      41     3 H    1    6.644060    5.287860   20.976900      1.00       1.0079
      42     3 H    1    6.198890    5.044290   22.417000      1.00       1.0079
      43     3 H    1    6.154080    2.515080   30.160300      1.00       1.0079
      44     3 H    1    5.619880    5.796950   30.113800      1.00       1.0079
      45     3 H    1    7.819140    3.583730   11.232400      1.00       1.0079
      46     3 H    1    7.901440    5.946750   27.259700      1.00       1.0079
      47     3 H    1    7.914150    6.770960   21.431800      1.00       1.0079
      48     3 H    1    6.608970    5.263300   27.964000      1.00       1.0079
      49     3 H    1    2.363930    4.825250   19.992500      1.00       1.0079
      50     3 H    1    2.945180    0.763929   19.801900      1.00       1.0079
      51     3 H    1    1.566490    6.642650   28.215500      1.00       1.0079
      52     3 H    1    5.718950    5.198960   12.314700      1.00       1.0079
      53     3 H    1    7.909680    5.811100   12.745100      1.00       1.0079
      54     3 H    1    5.880110    2.429970   32.855800      1.00       1.0079
      55     3 H    1    3.320320    3.923890   19.250700      1.00       1.0079
      56     3 H    1    5.482380    1.511290   34.110700      1.00       1.0079
      57     3 H    1    8.395200    7.123790   20.010500      1.00       1.0079
      58     3 H    1    3.075890    0.848378   18.158300      1.00       1.0079
      59     3 H    1    1.231690    7.188990   25.600500      1.00       1.0079
      60     3 H    1    0.303601    0.375479   16.664000      1.00       1.0079
      61     3 H    1    1.790370    3.330880   14.205100      1.00       1.0079
      62     3 H    1    2.780440    6.003410   34.221500      1.00       1.0079
      63     3 H    1    4.926090    7.813100   17.368000      1.00       1.0079
      64     3 H    1    1.042400    7.897760   15.594200      1.00       1.0079
      65     3 H    1    5.023140    0.380817   12.198800      1.00       1.0079
      66     3 H    1    3.892800    7.911460   11.992500      1.00       1.0079
      67     3 H    1    0.174405    7.494680   28.253500      1.00       1.0079
      68     3 H    1    1.761340    6.303020   24.480700      1.00       1.0079
      69     3 H    1    0.496777    4.273490   16.265900      1.00       1.0079
      70     3 H    1    1.032160    5.167430   17.289200      1.00       1.0079
      71     3 H    1    5.867890    8.364160   28.494400      1.00       1.0079
      72     3 H    1    5.202250    7.904460   27.244800      1.00       1.0079
      73     3 H    1    7.490880    7.276510   17.119300      1.00       1.0079
      74     3 H    1    7.037670    6.488150   18.359000      1.00       1.0079
      75     3 H    1    0.840109    4.699380   13.828300      1.00       1.0079
      76     3 H    1    2.216580    5.664870   22.132400      1.00       1.0079
      77     3 H    1    7.653140    1.512160   12.847400      1.00       1.0079
      78     3 H    1    0.758159    1.406950   11.459400      1.00       1.0079
      79     3 H    1    4.824370    4.831340   35.904600      1.00       1.0079
      80     3 H    1    4.604640    8.009510   30.864800      1.00       1.0079
      81     3 H    1    7.673980    0.894675   29.387800      1.00       1.0079
      82     3 H    1    7.705090    2.320980   28.615900      1.00       1.0079
      83     3 H    1    2.726650    7.890510   13.549100      1.00       1.0079
      84     3 H    1    6.360430    4.500020   19.065200      1.00       1.0079
      85     3 H    1    7.936260    4.734700   18.903400      1.00       1.0079
      86     3 H    1    3.317600    2.287100   27.319300      1.00       1.0079
      87     3 H    1    7.399870    7.853040   30.095500      1.00       1.0079
      88     3 H    1    7.954440    4.706340   34.054900      1.00       1.0079
      89     3 H    1    0.592326    2.704670   30.022900      1.00       1.0079
      90     3 H    1    1.822710    6.589940   20.980300      1.00       1.0079
      91     3 H    1    1.099110    2.723880   33.604600      1.00       1.0079
      92     3 H    1    5.473840    6.895440   21.533200      1.00       1.0079
      93     3 H    1    5.351070    5.665960   14.076400      1.00       1.0079
      94     3 H    1    7.121550    2.419870   26.174300      1.00       1.0079
      95     3 H    1    7.308230    3.757060   26.948100      1.00       1.0079
      96     3 H    1    0.706245    7.383180   33.408400      1.00       1.0079
      97     3 H    1    7.633500    7.501150   33.427700      1.00       1.0079
      98     3 H    1    3.200390    3.811850   35.331700      1.00       1.0079
      99     3 H    1    4.296090    3.467720   34.317400      1.00       1.0079
     100     3 H    1    4.395070    0.337303   22.875800      1.00       1.0079
     101     3 H    1    4.321720    8.294250   24.407100      1.00       1.0079
     102     3 H    1    5.430410    2.754150   18.849100      1.00       1.0079
     103     3 H    1    5.432680    3.259540   17.359300      1.00       1.0079
     104     3 H    1    4.990700    5.979630   28.739500      1.00       1.0079
     105     3 H    1    3.941110    0.558654   29.256500      1.00       1.0079
     106     3 H    1    1.045250    3.780920   23.450500      1.00       1.0079
     107     3 H    1    8.378820    4.437570   22.685900      1.00       1.0079
     108     3 H    1    2.015190    6.713890   11.023500      1.00       1.0079
     109     3 H    1    0.539704    5.314780   11.810500      1.00       1.0079
     110     3 H    1    7.270480    3.493890   35.914800      1.00       1.0079
     111     3 H    1    5.384830    7.649310   32.200700      1.00       1.0079
     112     3 H    1    6.027370    1.143370   24.520600      1.00       1.0079
     113     3 H    1    7.601410    1.057830   24.051600      1.00       1.0079
     114     3 H    1    1.272770    3.902640   31.724300      1.00       1.0079
     115     3 H    1    1.696590    4.794390   32.947100      1.00       1.0079
     116     3 H    1    4.191230    1.679670   30.286400      1.00       1.0079
     117     3 H    1    5.174050    3.694740   29.981200      1.00       1.0079
     118     3 H    1    5.609910    6.656660   25.489700      1.00       1.0079
     119     3 H    1    4.001300    6.436610   25.647200      1.00       1.0079
     120     3 H    1    3.782950    6.024270   14.546100      1.00       1.0079
     121     3 H    1    6.777760    1.006490   18.904200      1.00       1.0079
     122     3 H    1    5.752300    0.449664   20.050300      1.00       1.0079
     123     3 H    1    0.004540    8.393440   22.286000      1.00       1.0079
     124     3 H    1    0.948099    8.213180   23.538400      1.00       1.0079
     125     3 H    1    3.001460    5.266570   29.653000      1.00       1.0079
     126     3 H    1    1.801520    4.536750   29.374600      1.00       1.0079
     127     3 H    1    3.479130    3.951680   25.935200      1.00       1.0079
     128     3 H    1    3.013080    3.918820   24.559300      1.00       1.0079
     129     3 H    1    2.745460    2.826020   20.934900      1.00       1.0079
     130     3 H    1    3.894520    2.854330   21.866600      1.00       1.0079
     131     3 H    1    5.041030    4.018410   24.262600      1.00       1.0079
     132     3 H    1    6.257420    3.111840   23.687600      1.00       1.0079
     133     3 H    1    2.789790    7.382890   33.494500      1.00       1.0079
     134     3 H    1    3.964150    7.162940   21.364600      1.00       1.0079
     135     3 H    1    5.806410    1.496810   15.284400      1.00       1.0079
     136     3 H    1    4.375090    2.093000   14.888600      1.00       1.0079
     137     3 H    1    0.575598    0.998240   35.913700      1.00       1.0079
     138     3 H    1    2.279520    0.969842   34.596300      1.00       1.0079
     139     3 H    1    5.980310    0.117152   13.822000      1.00       1.0079
     140     3 H    1    7.279060    8.415660   14.872600      1.00       1.0079
     141     3 H    1    2.873130    6.927220   17.154100      1.00       1.0079
     142     3 H    1    1.521010    7.180220   17.929500      1.00       1.0079
     143     3 H    1    0.156304    1.406130   33.773900      1.00       1.0079
     144     3 H    1    3.423820    3.646070   27.983200      1.00       1.0079
     145     3 H    1    4.480720    0.338486   16.368400      1.00       1.0079
     146     3 H    1    3.776620    6.117530   10.670700      1.00       1.0079
     147     3 H    1    5.624640    1.675040   36.051100      1.00       1.0079
     148     3 H    1    1.999590    2.197570   36.287900      1.00       1.0079
     149     3 H    1    7.279420    5.022490    9.602130      1.00       1.0079
     150     3 H    1    2.133960    2.426080   30.025800      1.00       1.0079
     151     3 H    1    0.878684    3.544010    9.509750      1.00       1.0079
     152     3 H    1    4.221730    1.408070   10.647200      1.00       1.0079
     153     3 H    1    5.224540    2.810440    9.581820      1.00       1.0079
     154     3 H    1    5.312060    7.374120    9.595880      1.00       1.0079
     155     3 H    1    1.712440    4.276030   10.609900      1.00       1.0079
     156     3 H    1    4.843790    3.115410   37.663000      1.00       1.0079
     157     3 H    1    7.133540    5.238240   37.567600      1.00       1.0079
     158     3 H    1    4.190790    6.028960   36.566800      1.00       1.0079
     159     3 H    1    7.210180    6.722060   35.863500      1.00       1.0079
     160     3 H    1    7.622660    1.916680   36.463300      1.00       1.0079
     161     3 H    1    6.258920    6.606300   11.977300      1.00       1.0079
     162     3 H    1    2.761360    8.233730   35.557200      1.00       1.0079
     163     3 H    1    2.102020    6.416760   36.574300      1.00       1.0079
     164     3 H    1    5.245290    7.613990   37.497500      1.00       1.0079
     165     3 H    1    7.707750    8.191270   36.366200      1.00       1.0079
     166     3 H    1    4.187600    1.013170   35.917300      1.00       1.0079
     167     3 H    1    8.503010    5.193570   35.499700      1.00       1.0079
     168     3 H    1    1.395290    4.383040   36.496000      1.00       1.0079
     169     3 H    1    2.297900    2.343840   10.698300      1.00       1.0079
     170     3 H    1    7.905590    7.288510   10.923900      1.00       1.0079
     171     3 H    1    1.854000    0.064567   10.943000      1.00       1.0079
     172     3 H    1    7.182260    0.658034    9.558690      1.00       1.0079
     173     3 H    1    5.214100    6.506150   34.125300      1.00       1.0079
     174     3 H    1    5.755130    7.638980   35.140400      1.00       1.0079
     175     3 H    1    0.734180    1.767030   26.768200      1.00       1.0079
     176     3 H    1    1.283890    7.186610   13.235600      1.00       1.0079
     177     3 H    1    1.604350    0.625366   27.114200      1.00       1.0079
     178     3 H    1    3.953020    4.557310   10.812500      1.00       1.0079
     179     3 H    1    1.841440    1.888620   25.316500      1.00       1.0079
     180     3 H    1    1.101530    3.128700   37.760900      1.00       1.0079
     181     3 H    1    6.534040    2.872540   11.206300      1.00       1.0079
     182     3 H    1    3.964340    3.372420   13.975900      1.00       1.0079
     183     3 H    1    1.562420    1.625050   23.828700      1.00       1.0079
     184     3 H    1    0.937763    7.504530   37.647200      1.00       1.0079
     185     3 H    1    3.430890    2.911990   12.590900      1.00       1.0079
     186     3 H    1    0.100028    2.648560   13.280600      1.00       1.0079
     187     3 H    1    1.072450    1.449550   18.529000      1.00       1.0079
     188     3 H    1    0.439810    2.699390   17.964500      1.00       1.0079
     189     4 O    8    2.961710    5.124160    0.189070      6.00      15.9994
     190     4 O    8    0.771144    1.004600    2.220810      6.00      15.9994
     191     4 O    8    2.867570    3.013000    2.202010      6.00      15.9994
     192     4 O    8    6.833890    0.488006   14.217800      6.00      15.9994
     193     4 O    8    7.204350    1.008780    0.271000      6.00      15.9994
     194     4 O    8    4.990710    2.016630   15.679800      6.00      15.9994
     195     4 O    8    5.276940    5.321920   29.329800      6.00      15.9994
     196     4 O    8    0.644149    5.274050    2.042290      6.00      15.9994
     197     4 O    8    5.099210    0.893161    2.243930      6.00      15.9994
     198     4 O    8    7.085170    7.257200    1.998070      6.00      15.9994
     199     4 O    8    2.999070    7.288220    2.080810      6.00      15.9994
     200     4 O    8    5.028260    5.167280    2.207510      6.00      15.9994
     201     4 O    8    2.706890    0.883313    0.233754      6.00      15.9994
     202     4 O    8    4.751470    7.078880   25.542600      6.00      15.9994
     203     4 O    8    7.067910    5.263490   38.542300      6.00      15.9994
     204     4 O    8    7.124540    3.165410    2.089340      6.00      15.9994
     205     4 O    8    0.707124    7.146870   38.540100      6.00      15.9994
     206     4 O    8    3.087110    0.427154   34.931600      6.00      15.9994
     207     4 O    8    2.146010    6.492140   17.786600      6.00      15.9994
     208     4 O    8    0.747010    7.278970    4.221060      6.00      15.9994
     209     4 O    8    0.795137    3.187720    4.410500      6.00      15.9994
     210     4 O    8    7.130100    5.246080    4.265090      6.00      15.9994
     211     4 O    8    7.108660    3.132690    6.515250      6.00      15.9994
     212     4 O    8    0.375206    5.869770   12.621000      6.00      15.9994
     213     4 O    8    2.879070    3.061360    6.456280      6.00      15.9994
     214     4 O    8    7.261630    0.918413    8.585390      6.00      15.9994
     215     4 O    8    5.125700    7.300610   31.318900      6.00      15.9994
     216     4 O    8    7.049070    5.142840    8.635820      6.00      15.9994
     217     4 O    8    0.620773    5.193980    6.590650      6.00      15.9994
     218     4 O    8    2.762920    0.932001    8.575630      6.00      15.9994
     219     4 O    8    5.135840    3.169620    8.627520      6.00      15.9994
     220     4 O    8    2.887180    5.124850    8.295050      6.00      15.9994
     221     4 O    8    1.060120    4.143720   32.619800      6.00      15.9994
     222     4 O    8    0.744789    2.943880    8.688430      6.00      15.9994
     223     4 O    8    4.998490    7.381080    8.668580      6.00      15.9994
     224     4 O    8    4.184560    8.015280   16.732200      6.00      15.9994
     225     4 O    8    6.890640    1.582510   24.568200      6.00      15.9994
     226     4 O    8    7.615990    2.799780   26.981300      6.00      15.9994
     227     4 O    8    0.760173    4.607610   22.949500      6.00      15.9994
     228     4 O    8    4.998400    5.118560    6.400550      6.00      15.9994
     229     4 O    8    5.099390    7.229940    4.274480      6.00      15.9994
     230     4 O    8    8.470920    8.041400   33.381000      6.00      15.9994
     231     4 O    8    2.843630    5.112450    4.275520      6.00      15.9994
     232     4 O    8    2.794060    0.807156    4.366620      6.00      15.9994
     233     4 O    8    3.792800    4.207400   34.671500      6.00      15.9994
     234     4 O    8    4.861620    7.567900   21.156000      6.00      15.9994
     235     4 O    8    5.053560    0.840494    6.436600      6.00      15.9994
     236     4 O    8    7.172150    0.986709    4.387570      6.00      15.9994
     237     4 O    8    4.943720    2.983220    4.327410      6.00      15.9994
     238     4 O    8    2.946110    7.396450    6.345970      6.00      15.9994
     239     4 O    8    5.082770    3.426710   18.248700      6.00      15.9994
     240     4 O    8    0.812978    0.971389    6.438180      6.00      15.9994
     241     4 O    8    7.137550    7.307100    6.383680      6.00      15.9994
     242     4 O    8    3.478570    0.958035   30.006700      6.00      15.9994
     243     4 O    8    4.265470    0.565433   23.841900      6.00      15.9994
     244     4 O    8    4.946070    7.395590   38.421500      6.00      15.9994
     245     4 O    8    3.948160    3.072260   27.386700      6.00      15.9994
     246     4 O    8    5.704470    3.930300   23.549600      6.00      15.9994
     247     4 O    8    5.060370    5.483540   36.631000      6.00      15.9994
     248     4 O    8    0.894651    3.843200   14.332800      6.00      15.9994
     249     4 O    8    6.980220    3.568430   10.759000      6.00      15.9994
     250     4 O    8    1.444220    3.103110   30.327400      6.00      15.9994
     251     4 O    8    2.854380    3.181940   10.641800      6.00      15.9994
     252     4 O    8    7.518300    8.116820   29.160000      6.00      15.9994
     253     4 O    8    7.155680    4.876260   19.457600      6.00      15.9994
     254     4 O    8    2.306920    2.960800   36.768900      6.00      15.9994
     255     4 O    8    7.700610    2.011000   29.535900      6.00      15.9994
     256     4 O    8    7.029280    2.764150   36.613700      6.00      15.9994
     257     4 O    8    7.583580    5.065860   34.917500      6.00      15.9994
     258     4 O    8    8.380060    2.060230   12.527100      6.00      15.9994
     259     4 O    8    0.334416    1.764690   17.989800      6.00      15.9994
     260     4 O    8    2.611570    6.244830   21.448900      6.00      15.9994
     261     4 O    8    6.855600    7.276180   17.858000      6.00      15.9994
     262     4 O    8    3.382580    2.702680   13.570800      6.00      15.9994
     263     4 O    8    4.930770    7.975590   28.159000      6.00      15.9994
     264     4 O    8    1.571900    2.359600   24.440700      6.00      15.9994
     265     4 O    8    0.304014    4.550860   17.139700      6.00      15.9994
     266     4 O    8    1.834000    7.202260   24.837300      6.00      15.9994
     267     4 O    8    1.721180    1.547720   26.936300      6.00      15.9994
     268     4 O    8    4.471590    8.226770   12.720000      6.00      15.9994
     269     4 O    8    5.516820    7.440450   34.204800      6.00      15.9994
     270     4 O    8    0.205106    8.051200   16.058600      6.00      15.9994
     271     4 O    8    2.364770    6.512750   33.503100      6.00      15.9994
     272     4 O    8    5.327960    2.879340   30.551800      6.00      15.9994
     273     4 O    8    0.703309    3.085930    0.062619      6.00      15.9994
     274     4 O    8    2.504540    0.614667   18.919200      6.00      15.9994
     275     4 O    8    0.940087    7.117510   27.637800      6.00      15.9994
     276     4 O    8    5.113780    3.098690   38.573600      6.00      15.9994
     277     4 O    8    0.780725    4.740940   10.423900      6.00      15.9994
     278     4 O    8    3.240540    2.228810   21.516200      6.00      15.9994
     279     4 O    8    3.543700    4.522780   25.061500      6.00      15.9994
     280     4 O    8    5.231160    1.310220   10.530900      6.00      15.9994
     281     4 O    8    2.415010    5.187820   28.942700      6.00      15.9994
     282     4 O    8    7.066310    7.457840   10.491500      6.00      15.9994
     283     4 O    8    0.368771    0.367397   23.077100      6.00      15.9994
     284     4 O    8    6.148430    1.289440   19.668700      6.00      15.9994
     285     4 O    8    2.686260    7.270310   10.655400      6.00      15.9994
     286     4 O    8    4.527220    5.345150   14.583300      6.00      15.9994
     287     4 O    8    4.437800    5.412440   10.593600      6.00      15.9994
     288     4 O    8    0.819409    2.006100   34.240800      6.00      15.9994
     289     4 O    8    1.896670    7.575920   13.930000      6.00      15.9994
     290     4 O    8    1.381970    0.931575   10.803900      6.00      15.9994
     291     4 O    8    6.649320    5.692530   21.869100      6.00      15.9994
     292     4 O    8    6.906960    7.480220   36.384500      6.00      15.9994
     293     4 O    8    7.100410    5.306390   27.068500      6.00      15.9994
     294     4 O    8    2.424960    4.009620   19.502800      6.00      15.9994
     295     4 O    8    0.807042    5.157930   36.705000      6.00      15.9994
     296     4 O    8    0.091167    7.265980   20.934600      6.00      15.9994
     297     4 O    8    4.914290    1.088110   36.581900      6.00      15.9994
     298     4 O    8    5.825060    2.428650   33.838900      6.00      15.9994
     299     4 O    8    6.186320    5.961810   12.773200      6.00      15.9994
     300     4 O    8    2.714060    7.179650   36.687600      6.00      15.9994
     301     4 O    8    0.255691    0.716359   36.786400      6.00      15.9994
     302     4 O    8    0.759642    7.411320    8.300850      6.00      15.9994




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        3.00E-07
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         3.00E-07
                        max_scf                                               15
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    600.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -90      89                Points:         180
 PW_GRID|   Bounds   2            -90      89                Points:         180
 PW_GRID|   Bounds   3           -405     404                Points:         810
 PW_GRID| Volume element (a.u.^3)  0.7238E-03     Volume (a.u.^3)     18994.9215
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           273375.0      273420      273240
 PW_GRID|   G-Rays                                1518.8        1519        1518
 PW_GRID|   Real Space Points                   273375.0      291600      145800

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -54      53                Points:         108
 PW_GRID|   Bounds   2            -54      53                Points:         108
 PW_GRID|   Bounds   3           -240     239                Points:         480
 PW_GRID| Volume element (a.u.^3)  0.3393E-02     Volume (a.u.^3)     18994.9215
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            58320.0       59184       57240
 PW_GRID|   G-Rays                                 540.0         548         530
 PW_GRID|   Real Space Points                    58320.0      103680       51840

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3           -135     134                Points:         270
 PW_GRID| Volume element (a.u.^3)  0.1954E-01     Volume (a.u.^3)     18994.9215
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            10125.0       10440        9780
 PW_GRID|   G-Rays                                 168.8         174         163
 PW_GRID|   Real Space Points                    10125.0       10800        9450

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -18      17                Points:          36
 PW_GRID|   Bounds   2            -18      17                Points:          36
 PW_GRID|   Bounds   3            -80      79                Points:         160
 PW_GRID| Volume element (a.u.^3)  0.9160E-01     Volume (a.u.^3)     18994.9215
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             2160.0        2484        1728
 PW_GRID|   G-Rays                                  60.0          69          48
 PW_GRID|   Real Space Points                     2160.0        2400        1920

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -90      89                Points:         180
 RS_GRID|   Bounds   2            -90      89                Points:         180
 RS_GRID|   Bounds   3           -405     404                Points:         810
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                 24 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 115.0         115         115
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 103.8         104         103

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -54      53                Points:         108
 RS_GRID|   Bounds   2            -54      53                Points:         108
 RS_GRID|   Bounds   3           -240     239                Points:         480
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         30
 RS_GRID| Real space distribution over                                 24 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         30
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  87.0          87          87
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  80.0          80          80

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3           -135     134                Points:         270
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -18      17                Points:          36
 RS_GRID|   Bounds   2            -18      17                Points:          36
 RS_GRID|   Bounds   3            -80      79                Points:         160
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                        756
 Number of occupied orbitals:                                                756
 Number of molecular orbitals:                                               756

 Spin 2

 Number of electrons:                                                        756
 Number of occupied orbitals:                                                756
 Number of molecular orbitals:                                               756

 Number of orbital functions:                                               3262
 Number of independent orbital functions:                                   3262

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:280 :: User requested to restart the    ***
 *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does   ***
 *** not exist. Please check the existence of the file or change properly  ***
 *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
 *** using ATOMIC GUESS.                                                   ***


 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Al

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      15.00
    Total number of electrons                                              25.00
    Multiplicity                                                         quartet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      5.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      2.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         3.04992                    -142.792613309736
                          2         9.38670                    -141.393967195469
                          3        0.493816                    -143.914365551236
                          4        0.902072E-01                -143.922741133468
                          5        0.330034E-01                -143.923385186826
                          6        0.879178E-01                -143.922868243225
                          7        0.635733E-01                -143.923519213985
                          8        0.696867E-01                -143.923481182864
                          9        0.161759                    -143.922720130419
                         10        0.686786E-02                -143.923663275204
                         11        0.106180E-01                -143.923658166179
                         12        0.846532E-02                -143.923661997206
                         13        0.903049E-02                -143.923660604258
                         14        0.886428E-02                -143.923660808485
                         15        0.582658E-02                -143.923666909339
                         16        0.380707E-02                -143.923670276375
                         17        0.622896E-02                -143.923671738055
                         18        0.636438E-02                -143.923671691135
                         19        0.656526E-02                -143.923671598138
                         20        0.655799E-02                -143.923671596368
                         21        0.601183E-02                -143.923671841808
                         22        0.125136E-02                -143.923673161271
                         23        0.129934E-02                -143.923673165713
                         24        0.130220E-02                -143.923673164896
                         25        0.130974E-02                -143.923673162226
                         26        0.131719E-02                -143.923673159449
                         27        0.117247E-02                -143.923673208735
                         28        0.100055E-02                -143.923673397633
                         29        0.100449E-02                -143.923673397635
                         30        0.100480E-02                -143.923673397614
                         31        0.100566E-02                -143.923673397551
                         32        0.100716E-02                -143.923673397438
                         33        0.673413E-03                -143.923673417919
                         34        0.205773E-03                -143.923673434453
                         35        0.205780E-03                -143.923673434452
                         36        0.205802E-03                -143.923673434451
                         37        0.205852E-03                -143.923673434448
                         38        0.206136E-03                -143.923673434431
                         39        0.216122E-03                -143.923673439497
                         40        0.158451E-03                -143.923673440264
                         41        0.158465E-03                -143.923673440263
                         42        0.158473E-03                -143.923673440264
                         43        0.158473E-03                -143.923673440264
                         44        0.158081E-03                -143.923673440268
                         45        0.106295E-03                -143.923673440768
                         46        0.324777E-04                -143.923673441180
                         47        0.324758E-04                -143.923673441180
                         48        0.324750E-04                -143.923673441180
                         49        0.324759E-04                -143.923673441180
                         50        0.325435E-04                -143.923673441180
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -143.923673441180
                                        Band Energy ::          -34.750628451159
                                     Kinetic Energy ::           82.204907789880
                                   Potential Energy ::         -226.128581231060
                                      Virial (-V/T) ::            2.750791738725
                                        Core Energy ::         -243.507792497973
                                          XC Energy ::          -14.037196260317
                                     Coulomb Energy ::          113.621315317111
                       Total Pseudopotential Energy ::         -325.740769048217
                       Local Pseudopotential Energy ::         -294.653926123523
                    Nonlocal Pseudopotential Energy ::          -31.086842924694
                                        Confinement ::            0.280687603640

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -4.644931   -126.394991
                       1     beta  0          1.000      -4.506275   -122.621982

                       1    alpha  1          3.000      -3.155520    -85.866070
                       1     beta  1          3.000      -3.021384    -82.216045

                       1    alpha  2          5.000      -1.043107    -28.384388
                       1     beta  2          2.000      -0.926587    -25.213717


 Total Electron Density at R=0:                                         0.000416

 Guess for atomic kind: Co

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      15.00
    Total number of electrons                                              25.00
    Multiplicity                                                         quartet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      2.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         3.04992                    -142.792613309736
                          2         9.38670                    -141.393967195469
                          3        0.493816                    -143.914365551236
                          4        0.902072E-01                -143.922741133468
                          5        0.330034E-01                -143.923385186826
                          6        0.879178E-01                -143.922868243225
                          7        0.635733E-01                -143.923519213985
                          8        0.696867E-01                -143.923481182864
                          9        0.161759                    -143.922720130419
                         10        0.686786E-02                -143.923663275204
                         11        0.106180E-01                -143.923658166179
                         12        0.846532E-02                -143.923661997206
                         13        0.903049E-02                -143.923660604258
                         14        0.886428E-02                -143.923660808485
                         15        0.582658E-02                -143.923666909339
                         16        0.380707E-02                -143.923670276375
                         17        0.622896E-02                -143.923671738055
                         18        0.636438E-02                -143.923671691135
                         19        0.656526E-02                -143.923671598138
                         20        0.655799E-02                -143.923671596368
                         21        0.601183E-02                -143.923671841808
                         22        0.125136E-02                -143.923673161271
                         23        0.129934E-02                -143.923673165713
                         24        0.130220E-02                -143.923673164896
                         25        0.130974E-02                -143.923673162226
                         26        0.131719E-02                -143.923673159449
                         27        0.117247E-02                -143.923673208735
                         28        0.100055E-02                -143.923673397633
                         29        0.100449E-02                -143.923673397635
                         30        0.100480E-02                -143.923673397614
                         31        0.100566E-02                -143.923673397551
                         32        0.100716E-02                -143.923673397438
                         33        0.673413E-03                -143.923673417919
                         34        0.205773E-03                -143.923673434453
                         35        0.205780E-03                -143.923673434452
                         36        0.205802E-03                -143.923673434451
                         37        0.205852E-03                -143.923673434448
                         38        0.206136E-03                -143.923673434431
                         39        0.216122E-03                -143.923673439497
                         40        0.158451E-03                -143.923673440264
                         41        0.158465E-03                -143.923673440263
                         42        0.158473E-03                -143.923673440264
                         43        0.158473E-03                -143.923673440264
                         44        0.158081E-03                -143.923673440268
                         45        0.106295E-03                -143.923673440768
                         46        0.324777E-04                -143.923673441180
                         47        0.324758E-04                -143.923673441180
                         48        0.324750E-04                -143.923673441180
                         49        0.324759E-04                -143.923673441180
                         50        0.325435E-04                -143.923673441180
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -143.923673441180
                                        Band Energy ::          -34.750628451159
                                     Kinetic Energy ::           82.204907789880
                                   Potential Energy ::         -226.128581231060
                                      Virial (-V/T) ::            2.750791738725
                                        Core Energy ::         -243.507792497973
                                          XC Energy ::          -14.037196260317
                                     Coulomb Energy ::          113.621315317111
                       Total Pseudopotential Energy ::         -325.740769048217
                       Local Pseudopotential Energy ::         -294.653926123523
                    Nonlocal Pseudopotential Energy ::          -31.086842924694
                                        Confinement ::            0.280687603640

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -4.506275   -122.621982
                       1     beta  0          1.000      -4.644931   -126.394991

                       1    alpha  1          3.000      -3.021384    -82.216045
                       1     beta  1          3.000      -3.155520    -85.866070

                       1    alpha  2          2.000      -0.926587    -25.213717
                       1     beta  2          5.000      -1.043107    -28.384388


 Total Electron Density at R=0:                                         0.000416

 Guess for atomic kind: H

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       1.00
    Total number of electrons                                               1.00
    Multiplicity                                                   not specified
    S      1.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.250972E-02                  -0.375256815885
                          2        0.570752E-04                  -0.375258666164
                          3        0.832405E-09                  -0.375258667122

 Energy components [Hartree]           Total Energy ::           -0.375258667122
                                        Band Energy ::           -0.076317618391
                                     Kinetic Energy ::            0.771356566341
                                   Potential Energy ::           -1.146615233463
                                      Virial (-V/T) ::            1.486491829455
                                        Core Energy ::           -0.456090715790
                                          XC Energy ::           -0.314218627334
                                     Coulomb Energy ::            0.395050676003
                       Total Pseudopotential Energy ::           -1.238482237174
                       Local Pseudopotential Energy ::           -1.238482237174
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.110349550431

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          1.000      -0.076318           -2.076708


 Total Electron Density at R=0:                                         0.425022

 Guess for atomic kind: O

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      4.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.702811                     -15.577904332270
                          2        0.612408                     -15.588447180504
                          3        0.955344E-02                 -15.655871208406
                          4        0.223754E-02                 -15.655885053552
                          5        0.157183E-02                 -15.655885461027
                          6        0.124953E-02                 -15.655885607150
                          7        0.312011E-06                 -15.655885858066

 Energy components [Hartree]           Total Energy ::          -15.655885858066
                                        Band Energy ::           -2.983128125584
                                     Kinetic Energy ::           11.754765134683
                                   Potential Energy ::          -27.410650992749
                                      Virial (-V/T) ::            2.331875684345
                                        Core Energy ::          -26.153522949071
                                          XC Energy ::           -3.157392363346
                                     Coulomb Energy ::           13.655029454351
                       Total Pseudopotential Energy ::          -37.943026860963
                       Local Pseudopotential Energy ::          -39.220419683052
                    Nonlocal Pseudopotential Energy ::            1.277392822089
                                        Confinement ::            0.347387772086

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.861522          -23.443215

                       1     1          4.000      -0.315021           -8.572154


 Total Electron Density at R=0:                                         0.000093

 Spin 1
 Re-scaling the density matrix to get the right number of electrons for spin 1
                  # Electrons              Trace(P)               Scaling factor
                          756               716.000                        1.056

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                          756               716.000                        1.056


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    3.1     0.02810212     -7457.4351580507 -7.46E+03
     2 OT LS       0.83E-01    1.8                    -7618.7710694284
     3 OT CG       0.83E-01    3.4     0.00636647     -7618.2185401772 -1.61E+02
     4 OT LS       0.33E+00    1.8                    -7631.1028706834
     5 OT CG       0.33E+00    3.4     0.00358973     -7657.5447589502 -3.93E+01
     6 OT LS       0.26E+00    1.7                    -7665.3110799172
     7 OT CG       0.26E+00    3.4     0.00478039     -7665.7834064179 -8.24E+00
     8 OT LS       0.33E+00    1.7                    -7683.7420994201
     9 OT CG       0.33E+00    3.4     0.00332067     -7684.7111054093 -1.89E+01
    10 OT LS       0.31E+00    1.7                    -7693.2876223544
    11 OT CG       0.31E+00    3.4     0.00233919     -7693.3577252495 -8.65E+00
    12 OT LS       0.51E+00    1.7                    -7698.9656639509
    13 OT CG       0.51E+00    3.4     0.00280091     -7700.0662956310 -6.71E+00
    14 OT LS       0.29E+00    1.7                    -7702.6237189557
    15 OT CG       0.29E+00    3.4     0.00220070     -7705.6215361384 -5.56E+00
    16 OT LS       0.39E+00    1.7                    -7709.8898890845
    17 OT CG       0.39E+00    3.4     0.00179639     -7710.2071319986 -4.59E+00
    18 OT LS       0.53E+00    1.7                    -7714.1666386195
    19 OT CG       0.53E+00    3.4     0.00168715     -7714.4518024724 -4.24E+00
    20 OT LS       0.43E+00    1.7                    -7717.3291478621
    21 OT CG       0.43E+00    3.4     0.00140602     -7717.4513083344 -3.00E+00
    22 OT LS       0.48E+00    1.8                    -7719.7703408236
    23 OT CG       0.48E+00    3.4     0.00124909     -7719.7927390022 -2.34E+00
    24 OT LS       0.49E+00    1.8                    -7721.7055930953
    25 OT CG       0.49E+00    3.4     0.00104646     -7721.7089800161 -1.92E+00
    26 OT LS       0.49E+00    1.8                    -7723.0403498153
    27 OT CG       0.49E+00    3.4     0.00098535     -7723.0405466772 -1.33E+00
    28 OT LS       0.49E+00    1.7                    -7724.2095733689
    29 OT CG       0.49E+00    3.4     0.00084313     -7724.2096344594 -1.17E+00
    30 OT LS       0.52E+00    1.7                    -7725.1162664079
    31 OT CG       0.52E+00    3.4     0.00076263     -7725.1184371803 -9.09E-01
    32 OT LS       0.46E+00    1.8                    -7725.7737301788
    33 OT CG       0.46E+00    3.4     0.00070350     -7725.7823312963 -6.64E-01
    34 OT LS       0.56E+00    1.8                    -7726.4470094323
    35 OT CG       0.56E+00    3.4     0.00064876     -7726.4688224263 -6.86E-01
    36 OT LS       0.47E+00    1.7                    -7726.9436539757
    37 OT CG       0.47E+00    3.4     0.00058170     -7726.9612013170 -4.92E-01
    38 OT LS       0.55E+00    1.7                    -7727.4110886109
    39 OT CG       0.55E+00    3.4     0.00054549     -7727.4196917213 -4.58E-01
    40 OT LS       0.48E+00    1.8                    -7727.7626539042
    41 OT CG       0.48E+00    3.4     0.00048955     -7727.7704108755 -3.51E-01
    42 OT LS       0.55E+00    1.7                    -7728.0907123790
    43 OT CG       0.55E+00    3.4     0.00047772     -7728.0963861697 -3.26E-01
    44 OT LS       0.48E+00    1.7                    -7728.3597506557
    45 OT CG       0.48E+00    3.4     0.00042894     -7728.3660588153 -2.70E-01
    46 OT LS       0.54E+00    1.7                    -7728.6092488488
    47 OT CG       0.54E+00    3.4     0.00042442     -7728.6126781879 -2.47E-01
    48 OT LS       0.53E+00    1.8                    -7728.8480369769
    49 OT CG       0.53E+00    3.4     0.00039936     -7728.8481910915 -2.36E-01
    50 OT LS       0.55E+00    1.7                    -7729.0646873724

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000000000        0.0000000000
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4019.68880194058966
  Hartree energy:                                            3434.21476142080064
  Exchange-correlation energy:                              -1056.13298464055651
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 2.71524387404235

  Total energy:                                             -7729.06468737235718

  outer SCF iter =    1 RMS gradient =   0.40E-03 energy =      -7729.0646873724

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.6     0.00122807     -7729.0649722487 -2.17E-01
     2 OT LS       0.99E-01    1.7                    -7729.4204685397
     3 OT CG       0.99E-01    3.4     0.00165708     -7729.4343551159 -3.69E-01
     4 OT LS       0.60E-01    1.8                    -7729.6706945187
     5 OT CG       0.60E-01    3.4     0.00193177     -7729.8416052171 -4.07E-01
     6 OT LS       0.45E-01    1.8                    -7730.2132320207
     7 OT CG       0.45E-01    3.4     0.00184656     -7730.2573168813 -4.16E-01
     8 OT LS       0.38E-01    1.7                    -7730.5641269088
     9 OT CG       0.38E-01    3.4     0.00157155     -7730.5743365684 -3.17E-01
    10 OT LS       0.39E-01    1.7                    -7730.8142448000
    11 OT CG       0.39E-01    3.4     0.00124925     -7730.8145454957 -2.40E-01
    12 OT LS       0.54E-01    1.7                    -7731.0075896009
    13 OT CG       0.54E-01    3.4     0.00115150     -7731.0236381318 -2.09E-01
    14 OT LS       0.45E-01    1.8                    -7731.1659489428
    15 OT CG       0.45E-01    3.4     0.00098373     -7731.1715417801 -1.48E-01
    16 OT LS       0.66E-01    1.7                    -7731.3128078068
    17 OT CG       0.66E-01    3.4     0.00105240     -7731.3278131414 -1.56E-01
    18 OT LS       0.54E-01    1.8                    -7731.4692042879
    19 OT CG       0.54E-01    3.4     0.00089338     -7731.4754220136 -1.48E-01
    20 OT LS       0.58E-01    1.7                    -7731.5892041585
    21 OT CG       0.58E-01    3.4     0.00082802     -7731.5896587753 -1.14E-01
    22 OT LS       0.59E-01    1.7                    -7731.6894860003
    23 OT CG       0.59E-01    3.4     0.00076456     -7731.6895181408 -9.99E-02
    24 OT LS       0.59E-01    1.7                    -7731.7750652016
    25 OT CG       0.59E-01    3.4     0.00072110     -7731.7750675554 -8.55E-02
    26 OT LS       0.70E-01    1.8                    -7731.8630031531
    27 OT CG       0.70E-01    3.4     0.00074076     -7731.8649942057 -8.99E-02
    28 OT LS       0.60E-01    1.7                    -7731.9429518815
    29 OT CG       0.60E-01    3.4     0.00067867     -7731.9455390107 -8.05E-02
    30 OT LS       0.64E-01    1.8                    -7732.0175262717
    31 OT CG       0.64E-01    3.4     0.00063071     -7732.0177717915 -7.22E-02
    32 OT LS       0.62E-01    1.7                    -7732.0778589082
    33 OT CG       0.62E-01    3.4     0.00060898     -7732.0779468589 -6.02E-02
    34 OT LS       0.70E-01    1.7                    -7732.1406136242
    35 OT CG       0.70E-01    3.4     0.00060531     -7732.1413598329 -6.34E-02
    36 OT LS       0.66E-01    1.7                    -7732.2004526052
    37 OT CG       0.66E-01    3.4     0.00058296     -7732.2006719767 -5.93E-02
    38 OT LS       0.65E-01    1.7                    -7732.2551241985
    39 OT CG       0.65E-01    3.4     0.00055719     -7732.2551388216 -5.45E-02
    40 OT LS       0.63E-01    1.7                    -7732.3029928428
    41 OT CG       0.63E-01    3.4     0.00052367     -7732.3030821092 -4.79E-02
    42 OT LS       0.66E-01    1.7                    -7732.3472878200
    43 OT CG       0.66E-01    3.4     0.00050985     -7732.3473498699 -4.43E-02
    44 OT LS       0.66E-01    1.7                    -7732.3896578216
    45 OT CG       0.66E-01    3.4     0.00048633     -7732.3896569220 -4.23E-02
    46 OT LS       0.66E-01    1.7                    -7732.4277933791
    47 OT CG       0.66E-01    3.4     0.00045956     -7732.4278010638 -3.81E-02
    48 OT LS       0.66E-01    1.7                    -7732.4621616015
    49 OT CG       0.66E-01    3.4     0.00043147     -7732.4621612072 -3.44E-02
    50 OT LS       0.65E-01    1.7                    -7732.4917262923

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000000000        0.0000000000
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.95971197794370
  Hartree energy:                                            3437.05009726644312
  Exchange-correlation energy:                              -1057.64009463223738
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.68906906282677

  Total energy:                                             -7732.49172629225632

  outer SCF iter =    2 RMS gradient =   0.43E-03 energy =      -7732.4917262923

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.6     0.00044000     -7732.4917486737 -2.96E-02
     2 OT LS       0.42E-01    1.7                    -7732.4952003062
     3 OT CG       0.42E-01    3.3     0.00047483     -7732.5117418030 -2.00E-02
     4 OT LS       0.80E-01    1.7                    -7732.5461641109
     5 OT CG       0.80E-01    3.4     0.00071128     -7732.5562575810 -4.45E-02
     6 OT LS       0.44E-01    1.7                    -7732.5723075218
     7 OT CG       0.44E-01    3.4     0.00049969     -7732.6107701819 -5.45E-02
     8 OT LS       0.46E-01    1.7                    -7732.6391261910
     9 OT CG       0.46E-01    3.4     0.00034773     -7732.6392042254 -2.84E-02
    10 OT LS       0.44E-01    1.7                    -7732.6522875894
    11 OT CG       0.44E-01    3.4     0.00024700     -7732.6523179234 -1.31E-02
    12 OT LS       0.55E-01    1.7                    -7732.6602694553
    13 OT CG       0.55E-01    3.4     0.00021515     -7732.6606037068 -8.29E-03
    14 OT LS       0.47E-01    1.7                    -7732.6657949166
    15 OT CG       0.47E-01    3.4     0.00020408     -7732.6659560034 -5.35E-03
    16 OT LS       0.53E-01    1.7                    -7732.6713537634
    17 OT CG       0.53E-01    3.4     0.00021324     -7732.6714335524 -5.48E-03
    18 OT LS       0.57E-01    1.7                    -7732.6777975981
    19 OT CG       0.57E-01    3.4     0.00021344     -7732.6778222160 -6.39E-03
    20 OT LS       0.62E-01    1.7                    -7732.6846844227
    21 OT CG       0.62E-01    3.4     0.00020379     -7732.6847162107 -6.89E-03
    22 OT LS       0.53E-01    1.8                    -7732.6900305747
    23 OT CG       0.53E-01    3.4     0.00018584     -7732.6901611581 -5.44E-03
    24 OT LS       0.51E-01    1.7                    -7732.6944869026
    25 OT CG       0.51E-01    3.4     0.00017582     -7732.6944974934 -4.34E-03
    26 OT LS       0.54E-01    1.8                    -7732.6985620820
    27 OT CG       0.54E-01    3.4     0.00015417     -7732.6985694998 -4.07E-03
    28 OT LS       0.61E-01    1.7                    -7732.7020733297
    29 OT CG       0.61E-01    3.4     0.00014172     -7732.7021213639 -3.55E-03
    30 OT LS       0.60E-01    1.8                    -7732.7050834756
    31 OT CG       0.60E-01    3.4     0.00013768     -7732.7050840661 -2.96E-03
    32 OT LS       0.49E-01    1.8                    -7732.7072231995
    33 OT CG       0.49E-01    3.4     0.00012256     -7732.7073515021 -2.27E-03
    34 OT LS       0.57E-01    1.8                    -7732.7094118166
    35 OT CG       0.57E-01    3.4     0.00011118     -7732.7094552300 -2.10E-03
    36 OT LS       0.58E-01    1.7                    -7732.7112109558
    37 OT CG       0.58E-01    3.4     0.00010232     -7732.7112112658 -1.76E-03
    38 OT LS       0.50E-01    1.8                    -7732.7124695434
    39 OT CG       0.50E-01    3.4     0.00009141     -7732.7125006712 -1.29E-03
    40 OT LS       0.51E-01    1.7                    -7732.7135485193
    41 OT CG       0.51E-01    3.4     0.00008129     -7732.7135488270 -1.05E-03
    42 OT LS       0.58E-01    1.7                    -7732.7144752519
    43 OT CG       0.58E-01    3.4     0.00007536     -7732.7144880826 -9.39E-04
    44 OT LS       0.54E-01    1.7                    -7732.7152415139
    45 OT CG       0.54E-01    3.4     0.00007068     -7732.7152449597 -7.57E-04
    46 OT LS       0.54E-01    1.8                    -7732.7159152989
    47 OT CG       0.54E-01    3.4     0.00006513     -7732.7159153236 -6.70E-04
    48 OT LS       0.54E-01    1.7                    -7732.7164830260
    49 OT CG       0.54E-01    3.4     0.00005909     -7732.7164830321 -5.68E-04
    50 OT LS       0.51E-01    1.8                    -7732.7169199664

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000000000        0.0000000000
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.64516980690360
  Hartree energy:                                            3437.41335551075235
  Exchange-correlation energy:                              -1057.73803396397307
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.51309864713360

  Total energy:                                             -7732.71691996641675

  outer SCF iter =    3 RMS gradient =   0.59E-04 energy =      -7732.7169199664

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.5     0.00005932     -7732.7169218506 -4.39E-04
     2 OT LS       0.27E-01    1.7                    -7732.7162791758
     3 OT CG       0.27E-01    3.3     0.00004987     -7732.7171590896 -2.37E-04
     4 OT LS       0.81E-01    1.7                    -7732.7174380778
     5 OT CG       0.81E-01    3.3     0.00006310     -7732.7176577444 -4.99E-04
     6 OT LS       0.54E-01    1.7                    -7732.7180411736
     7 OT CG       0.54E-01    3.3     0.00005988     -7732.7181834341 -5.26E-04
     8 OT LS       0.49E-01    1.7                    -7732.7186093948
     9 OT CG       0.49E-01    3.3     0.00005551     -7732.7186137659 -4.30E-04
    10 OT LS       0.52E-01    1.7                    -7732.7190060594
    11 OT CG       0.52E-01    3.3     0.00005463     -7732.7190075162 -3.94E-04
    12 OT LS       0.50E-01    1.7                    -7732.7193724231
    13 OT CG       0.50E-01    3.3     0.00005343     -7732.7193731315 -3.66E-04
    14 OT LS       0.56E-01    1.7                    -7732.7197623691
    15 OT CG       0.56E-01    3.3     0.00005740     -7732.7197671821 -3.94E-04
    16 OT LS       0.60E-01    1.7                    -7732.7202488465
    17 OT CG       0.60E-01    3.3     0.00006248     -7732.7202501746 -4.83E-04
    18 OT LS       0.55E-01    1.7                    -7732.7207727205
    19 OT CG       0.55E-01    3.3     0.00006504     -7732.7207774729 -5.27E-04
    20 OT LS       0.53E-01    1.7                    -7732.7213243632
    21 OT CG       0.53E-01    3.3     0.00006690     -7732.7213257845 -5.48E-04
    22 OT LS       0.52E-01    1.7                    -7732.7218904490
    23 OT CG       0.52E-01    3.3     0.00006320     -7732.7218910675 -5.65E-04
    24 OT LS       0.53E-01    1.7                    -7732.7224113122
    25 OT CG       0.53E-01    3.3     0.00005908     -7732.7224116313 -5.21E-04
    26 OT LS       0.49E-01    1.7                    -7732.7228269656
    27 OT CG       0.49E-01    3.3     0.00005474     -7732.7228305543 -4.19E-04
    28 OT LS       0.50E-01    1.7                    -7732.7232003606
    29 OT CG       0.50E-01    3.3     0.00005191     -7732.7232005786 -3.70E-04
    30 OT LS       0.51E-01    1.7                    -7732.7235405162
    31 OT CG       0.51E-01    3.4     0.00005009     -7732.7235406593 -3.40E-04
    32 OT LS       0.51E-01    1.7                    -7732.7238545597
    33 OT CG       0.51E-01    3.3     0.00004833     -7732.7238545885 -3.14E-04
    34 OT LS       0.48E-01    1.7                    -7732.7241314846
    35 OT CG       0.48E-01    3.4     0.00004514     -7732.7241322852 -2.78E-04
    36 OT LS       0.56E-01    1.7                    -7732.7244074084
    37 OT CG       0.56E-01    3.3     0.00004476     -7732.7244124448 -2.80E-04
    38 OT LS       0.53E-01    1.7                    -7732.7246752844
    39 OT CG       0.53E-01    3.3     0.00004460     -7732.7246758634 -2.63E-04
    40 OT LS       0.51E-01    1.7                    -7732.7249238936
    41 OT CG       0.51E-01    3.3     0.00004101     -7732.7249245955 -2.49E-04
    42 OT LS       0.56E-01    1.7                    -7732.7251540798
    43 OT CG       0.56E-01    3.3     0.00003918     -7732.7251559302 -2.31E-04
    44 OT LS       0.50E-01    1.7                    -7732.7253440124
    45 OT CG       0.50E-01    3.3     0.00003747     -7732.7253463099 -1.90E-04
    46 OT LS       0.53E-01    1.7                    -7732.7255292879
    47 OT CG       0.53E-01    3.3     0.00003552     -7732.7255297269 -1.83E-04
    48 OT LS       0.53E-01    1.7                    -7732.7256942076
    49 OT CG       0.53E-01    3.3     0.00003193     -7732.7256942088 -1.64E-04
    50 OT LS       0.51E-01    1.7                    -7732.7258209835

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1511.9999999748        0.0000000252
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000251
  Total charge density g-space grids:           0.0000000251

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.65560464291957
  Hartree energy:                                            3437.40651462958522
  Exchange-correlation energy:                              -1057.74732700589834
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50989671714404

  Total energy:                                             -7732.72582098348266

  outer SCF iter =    4 RMS gradient =   0.32E-04 energy =      -7732.7258209835

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.4     0.00003233     -7732.7258213076 -1.27E-04
     2 OT LS       0.27E-01    1.7                    -7732.7256230431
     3 OT CG       0.27E-01    3.3     0.00002762     -7732.7258909564 -6.96E-05
     4 OT LS       0.77E-01    1.7                    -7732.7259746896
     5 OT CG       0.77E-01    3.3     0.00003433     -7732.7260352425 -1.44E-04
     6 OT LS       0.48E-01    1.7                    -7732.7261217346
     7 OT CG       0.48E-01    3.3     0.00003164     -7732.7261735627 -1.38E-04
     8 OT LS       0.41E-01    1.7                    -7732.7262737400
     9 OT CG       0.41E-01    3.4     0.00002684     -7732.7262759710 -1.02E-04
    10 OT LS       0.39E-01    1.7                    -7732.7263449218
    11 OT CG       0.39E-01    3.3     0.00002271     -7732.7263452059 -6.92E-05
    12 OT LS       0.41E-01    1.7                    -7732.7263976126
    13 OT CG       0.41E-01    3.3     0.00001925     -7732.7263977862 -5.26E-05
    14 OT LS       0.47E-01    1.7                    -7732.7264402617
    15 OT CG       0.47E-01    3.3     0.00001668     -7732.7264409189 -4.31E-05
    16 OT LS       0.48E-01    1.7                    -7732.7264735945
    17 OT CG       0.48E-01    3.3     0.00001548     -7732.7264735972 -3.27E-05
    18 OT LS       0.50E-01    1.7                    -7732.7265032999
    19 OT CG       0.50E-01    3.3     0.00001597     -7732.7265033916 -2.98E-05
    20 OT LS       0.55E-01    1.7                    -7732.7265376667
    21 OT CG       0.55E-01    3.3     0.00001735     -7732.7265378910 -3.45E-05
    22 OT LS       0.58E-01    1.7                    -7732.7265809060
    23 OT CG       0.58E-01    3.3     0.00002000     -7732.7265810354 -4.31E-05
    24 OT LS       0.53E-01    1.7                    -7732.7266323100
    25 OT CG       0.53E-01    3.3     0.00002206     -7732.7266328997 -5.19E-05
    26 OT LS       0.54E-01    1.7                    -7732.7266969526
    27 OT CG       0.54E-01    3.3     0.00002409     -7732.7266969624 -6.41E-05
    28 OT LS       0.51E-01    1.7                    -7732.7267699733
    29 OT CG       0.51E-01    3.4     0.00002505     -7732.7267701360 -7.32E-05
    30 OT LS       0.50E-01    1.7                    -7732.7268478908
    31 OT CG       0.50E-01    3.4     0.00002540     -7732.7268479254 -7.78E-05
    32 OT LS       0.47E-01    1.7                    -7732.7269219791
    33 OT CG       0.47E-01    3.3     0.00002464     -7732.7269224252 -7.45E-05
    34 OT LS       0.51E-01    1.7                    -7732.7269979618
    35 OT CG       0.51E-01    3.3     0.00002495     -7732.7269983800 -7.60E-05
    36 OT LS       0.51E-01    1.7                    -7732.7270763304
    37 OT CG       0.51E-01    3.3     0.00002674     -7732.7270763300 -7.79E-05
    38 OT LS       0.48E-01    1.7                    -7732.7271599819
    39 OT CG       0.48E-01    3.3     0.00002587     -7732.7271604062 -8.41E-05
    40 OT LS       0.59E-01    1.7                    -7732.7272537280
    41 OT CG       0.59E-01    3.4     0.00002928     -7732.7272568891 -9.65E-05
    42 OT LS       0.51E-01    1.7                    -7732.7273612531
    43 OT CG       0.51E-01    3.3     0.00003044     -7732.7273642154 -1.07E-04
    44 OT LS       0.52E-01    1.7                    -7732.7274808898
    45 OT CG       0.52E-01    3.4     0.00003073     -7732.7274808622 -1.17E-04
    46 OT LS       0.51E-01    1.7                    -7732.7275973954
    47 OT CG       0.51E-01    3.3     0.00003420     -7732.7275974481 -1.17E-04
    48 OT LS       0.50E-01    1.7                    -7732.7277390447
    49 OT CG       0.50E-01    3.3     0.00003437     -7732.7277392318 -1.42E-04
    50 OT LS       0.47E-01    1.7                    -7732.7278748317

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000090882       -0.0000090882
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000090882
  Total charge density g-space grids:          -0.0000090882

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.64238455346731
  Hartree energy:                                            3437.41412368791316
  Exchange-correlation energy:                              -1057.74515525350057
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.51128214765234

  Total energy:                                             -7732.72787483170032

  outer SCF iter =    5 RMS gradient =   0.34E-04 energy =      -7732.7278748317

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.4     0.00003379     -7732.7278753187 -1.36E-04
     2 OT LS       0.30E-01    1.7                    -7732.7277285758
     3 OT CG       0.30E-01    3.3     0.00003188     -7732.7279606440 -8.53E-05
     4 OT LS       0.75E-01    1.7                    -7732.7280812729
     5 OT CG       0.75E-01    3.3     0.00003804     -7732.7281484379 -1.88E-04
     6 OT LS       0.50E-01    1.7                    -7732.7282855164
     7 OT CG       0.50E-01    3.3     0.00003712     -7732.7283282081 -1.80E-04
     8 OT LS       0.59E-01    1.7                    -7732.7285243315
     9 OT CG       0.59E-01    3.3     0.00003930     -7732.7285288168 -2.01E-04
    10 OT LS       0.50E-01    1.7                    -7732.7287152213
    11 OT CG       0.50E-01    3.3     0.00003891     -7732.7287210542 -1.92E-04
    12 OT LS       0.53E-01    1.7                    -7732.7289191290
    13 OT CG       0.53E-01    3.3     0.00003881     -7732.7289196415 -1.99E-04
    14 OT LS       0.53E-01    1.7                    -7732.7291167430
    15 OT CG       0.53E-01    3.3     0.00003710     -7732.7291167434 -1.97E-04
    16 OT LS       0.43E-01    1.7                    -7732.7292543051
    17 OT CG       0.43E-01    3.3     0.00003366     -7732.7292626055 -1.46E-04
    18 OT LS       0.55E-01    1.7                    -7732.7294089119
    19 OT CG       0.55E-01    3.3     0.00003591     -7732.7294161906 -1.54E-04
    20 OT LS       0.57E-01    1.7                    -7732.7295974140
    21 OT CG       0.57E-01    3.3     0.00003760     -7732.7295975804 -1.81E-04
    22 OT LS       0.51E-01    1.7                    -7732.7297695208
    23 OT CG       0.51E-01    3.3     0.00003609     -7732.7297728882 -1.75E-04
    24 OT LS       0.52E-01    1.7                    -7732.7299376276
    25 OT CG       0.52E-01    3.3     0.00003622     -7732.7299376788 -1.65E-04
    26 OT LS       0.52E-01    1.7                    -7732.7301042757
    27 OT CG       0.52E-01    3.3     0.00003458     -7732.7301042764 -1.67E-04
    28 OT LS       0.49E-01    1.7                    -7732.7302482145
    29 OT CG       0.49E-01    3.3     0.00003219     -7732.7302486357 -1.44E-04
    30 OT LS       0.49E-01    1.7                    -7732.7303753553
    31 OT CG       0.49E-01    3.3     0.00003148     -7732.7303753742 -1.27E-04
    32 OT LS       0.55E-01    1.7                    -7732.7305083742
    33 OT CG       0.55E-01    3.3     0.00003064     -7732.7305096370 -1.34E-04
    34 OT LS       0.52E-01    1.7                    -7732.7306289051
    35 OT CG       0.52E-01    3.3     0.00003090     -7732.7306293838 -1.20E-04
    36 OT LS       0.57E-01    1.7                    -7732.7307619156
    37 OT CG       0.57E-01    3.3     0.00003384     -7732.7307628462 -1.33E-04
    38 OT LS       0.54E-01    1.7                    -7732.7309144965
    39 OT CG       0.54E-01    3.4     0.00003544     -7732.7309149131 -1.52E-04
    40 OT LS       0.55E-01    1.7                    -7732.7310836966
    41 OT CG       0.55E-01    3.4     0.00003616     -7732.7310837084 -1.69E-04
    42 OT LS       0.57E-01    1.7                    -7732.7312671400
    43 OT CG       0.57E-01    3.4     0.00003802     -7732.7312674550 -1.84E-04
    44 OT LS       0.54E-01    1.7                    -7732.7314590902
    45 OT CG       0.54E-01    3.4     0.00003723     -7732.7314597599 -1.92E-04
    46 OT LS       0.56E-01    1.7                    -7732.7316493093
    47 OT CG       0.56E-01    3.4     0.00003810     -7732.7316494125 -1.90E-04
    48 OT LS       0.49E-01    1.7                    -7732.7318197218
    49 OT CG       0.49E-01    3.4     0.00003888     -7732.7318233793 -1.74E-04
    50 OT LS       0.77E-01    1.7                    -7732.7320704526

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000000000        0.0000000000
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.66401977063197
  Hartree energy:                                            3437.39999770714348
  Exchange-correlation energy:                              -1057.75345816817935
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50788020499482

  Total energy:                                             -7732.73207045264371

  outer SCF iter =    6 RMS gradient =   0.39E-04 energy =      -7732.7320704526

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.5     0.00005064     -7732.7321055697 -2.82E-04
     2 OT LS       0.24E-01    1.7                    -7732.7314600003
     3 OT CG       0.24E-01    3.3     0.00003454     -7732.7322599823 -1.54E-04
     4 OT LS       0.55E-01    1.7                    -7732.7323720132
     5 OT CG       0.55E-01    3.3     0.00003562     -7732.7324232166 -1.63E-04
     6 OT LS       0.50E-01    1.7                    -7732.7325761041
     7 OT CG       0.50E-01    3.3     0.00003518     -7732.7325782984 -1.55E-04
     8 OT LS       0.56E-01    1.7                    -7732.7327473482
     9 OT CG       0.56E-01    3.3     0.00003870     -7732.7327497286 -1.71E-04
    10 OT LS       0.54E-01    1.7                    -7732.7329478032
    11 OT CG       0.54E-01    3.3     0.00003981     -7732.7329482440 -1.99E-04
    12 OT LS       0.47E-01    1.7                    -7732.7331295207
    13 OT CG       0.47E-01    3.3     0.00003760     -7732.7331330783 -1.85E-04
    14 OT LS       0.52E-01    1.7                    -7732.7333129634
    15 OT CG       0.52E-01    3.3     0.00004039     -7732.7333144284 -1.81E-04
    16 OT LS       0.56E-01    1.7                    -7732.7335373569
    17 OT CG       0.56E-01    3.3     0.00004446     -7732.7335382612 -2.24E-04
    18 OT LS       0.46E-01    1.7                    -7732.7337501831
    19 OT CG       0.46E-01    3.3     0.00004369     -7732.7337611020 -2.23E-04
    20 OT LS       0.51E-01    1.7                    -7732.7339969447
    21 OT CG       0.51E-01    3.3     0.00004507     -7732.7339989077 -2.38E-04
    22 OT LS       0.54E-01    1.7                    -7732.7342683279
    23 OT CG       0.54E-01    3.3     0.00004633     -7732.7342691245 -2.70E-04
    24 OT LS       0.49E-01    1.7                    -7732.7345206027
    25 OT CG       0.49E-01    3.4     0.00004335     -7732.7345248557 -2.56E-04
    26 OT LS       0.49E-01    1.7                    -7732.7347498279
    27 OT CG       0.49E-01    3.4     0.00004155     -7732.7347498060 -2.25E-04
    28 OT LS       0.51E-01    1.7                    -7732.7349643893
    29 OT CG       0.51E-01    3.4     0.00004065     -7732.7349645761 -2.15E-04
    30 OT LS       0.46E-01    1.7                    -7732.7351497364
    31 OT CG       0.46E-01    3.4     0.00003849     -7732.7351518248 -1.87E-04
    32 OT LS       0.45E-01    1.7                    -7732.7353169195
    33 OT CG       0.45E-01    3.4     0.00003478     -7732.7353169957 -1.65E-04
    34 OT LS       0.41E-01    1.7                    -7732.7354389201
    35 OT CG       0.41E-01    3.4     0.00003069     -7732.7354400780 -1.23E-04
    36 OT LS       0.46E-01    1.8                    -7732.7355452028
    37 OT CG       0.46E-01    3.4     0.00002841     -7732.7355461822 -1.06E-04
    38 OT LS       0.51E-01    1.7                    -7732.7356474113
    39 OT CG       0.51E-01    3.3     0.00002721     -7732.7356487271 -1.03E-04
    40 OT LS       0.48E-01    1.7                    -7732.7357364893
    41 OT CG       0.48E-01    3.3     0.00002458     -7732.7357368111 -8.81E-05
    42 OT LS       0.43E-01    1.7                    -7732.7358011681
    43 OT CG       0.43E-01    3.3     0.00002221     -7732.7358019468 -6.51E-05
    44 OT LS       0.49E-01    1.7                    -7732.7358610135
    45 OT CG       0.49E-01    3.3     0.00002174     -7732.7358618366 -5.99E-05
    46 OT LS       0.46E-01    1.7                    -7732.7359157544
    47 OT CG       0.46E-01    3.3     0.00001994     -7732.7359159526 -5.41E-05
    48 OT LS       0.48E-01    1.8                    -7732.7359630404
    49 OT CG       0.48E-01    3.3     0.00001856     -7732.7359630980 -4.71E-05
    50 OT LS       0.47E-01    1.7                    -7732.7360026158

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000150570       -0.0000150570
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000150571
  Total charge density g-space grids:          -0.0000150571

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63622318329544
  Hartree energy:                                            3437.42246519040236
  Exchange-correlation energy:                              -1057.75031532306230
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50613430081053

  Total energy:                                             -7732.73600261578849

  outer SCF iter =    7 RMS gradient =   0.19E-04 energy =      -7732.7360026158

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.4     0.00001715     -7732.7360026587 -3.96E-05
     2 OT LS       0.26E-01    1.7                    -7732.7359377827
     3 OT CG       0.26E-01    3.3     0.00001485     -7732.7360220230 -1.94E-05
     4 OT LS       0.77E-01    1.7                    -7732.7360451594
     5 OT CG       0.77E-01    3.3     0.00001980     -7732.7360635900 -4.16E-05
     6 OT LS       0.50E-01    1.7                    -7732.7360975831
     7 OT CG       0.50E-01    3.3     0.00002018     -7732.7361117242 -4.81E-05
     8 OT LS       0.45E-01    1.7                    -7732.7361567646
     9 OT CG       0.45E-01    3.3     0.00001874     -7732.7361572104 -4.55E-05
    10 OT LS       0.45E-01    1.7                    -7732.7361959287
    11 OT CG       0.45E-01    3.3     0.00001670     -7732.7361959361 -3.87E-05
    12 OT LS       0.51E-01    1.7                    -7732.7362303268
    13 OT CG       0.51E-01    3.3     0.00001610     -7732.7362308156 -3.49E-05
    14 OT LS       0.48E-01    1.7                    -7732.7362610872
    15 OT CG       0.48E-01    3.3     0.00001471     -7732.7362612189 -3.04E-05
    16 OT LS       0.41E-01    1.7                    -7732.7362822237
    17 OT CG       0.41E-01    3.3     0.00001260     -7732.7362828699 -2.17E-05
    18 OT LS       0.42E-01    1.7                    -7732.7362993030
    19 OT CG       0.42E-01    3.3     0.00001156     -7732.7362993222 -1.65E-05
    20 OT LS       0.49E-01    1.7                    -7732.7363151964
    21 OT CG       0.49E-01    3.3     0.00001160     -7732.7363155488 -1.62E-05
    22 OT LS       0.48E-01    1.7                    -7732.7363314759
    23 OT CG       0.48E-01    3.3     0.00001096     -7732.7363314864 -1.59E-05
    24 OT LS       0.49E-01    1.7                    -7732.7363461234
    25 OT CG       0.49E-01    3.3     0.00001111     -7732.7363461354 -1.46E-05
    26 OT LS       0.51E-01    1.7                    -7732.7363615911
    27 OT CG       0.51E-01    3.3     0.00001123     -7732.7363616028 -1.55E-05
    28 OT LS       0.53E-01    1.7                    -7732.7363779538
    29 OT CG       0.53E-01    3.3     0.00001195     -7732.7363779727 -1.64E-05
    30 OT LS       0.50E-01    1.7                    -7732.7363953745
    31 OT CG       0.50E-01    3.3     0.00001199     -7732.7363954409 -1.75E-05
    32 OT LS       0.44E-01    1.7                    -7732.7364106359
    33 OT CG       0.44E-01    3.3     0.00001158     -7732.7364109269 -1.55E-05
    34 OT LS       0.45E-01    1.8                    -7732.7364257307
    35 OT CG       0.45E-01    3.3     0.00001181     -7732.7364257404 -1.48E-05
    36 OT LS       0.52E-01    1.7                    -7732.7364431526
    37 OT CG       0.52E-01    3.3     0.00001204     -7732.7364434463 -1.77E-05
    38 OT LS       0.54E-01    1.7                    -7732.7364626554
    39 OT CG       0.54E-01    3.3     0.00001187     -7732.7364626917 -1.92E-05
    40 OT LS       0.58E-01    1.7                    -7732.7364826361
    41 OT CG       0.58E-01    3.3     0.00001317     -7732.7364827180 -2.00E-05
    42 OT LS       0.52E-01    1.7                    -7732.7365044211
    43 OT CG       0.52E-01    3.3     0.00001363     -7732.7365047510 -2.20E-05
    44 OT LS       0.43E-01    1.7                    -7732.7365236576
    45 OT CG       0.43E-01    3.3     0.00001234     -7732.7365244550 -1.97E-05
    46 OT LS       0.44E-01    1.7                    -7732.7365409344
    47 OT CG       0.44E-01    3.3     0.00001143     -7732.7365409408 -1.65E-05
    48 OT LS       0.50E-01    1.7                    -7732.7365568288
    49 OT CG       0.50E-01    3.3     0.00001167     -7732.7365570646 -1.61E-05
    50 OT LS       0.44E-01    1.8                    -7732.7365715214

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000000011       -0.0000000011
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000011
  Total charge density g-space grids:          -0.0000000011

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.64743711844540
  Hartree energy:                                            3437.41259396097303
  Exchange-correlation energy:                              -1057.75221082692724
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50611819330350

  Total energy:                                             -7732.73657152144006

  outer SCF iter =    8 RMS gradient =   0.12E-04 energy =      -7732.7365715214

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.5     0.00001097     -7732.7365718110 -1.47E-05
     2 OT LS       0.28E-01    1.7                    -7732.7365503787
     3 OT CG       0.28E-01    3.3     0.00000885     -7732.7365799816 -8.17E-06
     4 OT LS       0.48E-01    1.7                    -7732.7365875905
     5 OT CG       0.48E-01    3.3     0.00000857     -7732.7365893246 -9.34E-06
     6 OT LS       0.45E-01    1.7                    -7732.7365974372
     7 OT CG       0.45E-01    3.3     0.00000806     -7732.7365974815 -8.16E-06
     8 OT LS       0.45E-01    1.7                    -7732.7366046830
     9 OT CG       0.45E-01    3.3     0.00000773     -7732.7366046830 -7.20E-06
    10 OT LS       0.47E-01    1.7                    -7732.7366115709
    11 OT CG       0.47E-01    3.3     0.00000710     -7732.7366115825 -6.90E-06
    12 OT LS       0.46E-01    1.7                    -7732.7366172384
    13 OT CG       0.46E-01    3.3     0.00000618     -7732.7366172435 -5.66E-06
    14 OT LS       0.47E-01    1.7                    -7732.7366216358
    15 OT CG       0.47E-01    3.3     0.00000560     -7732.7366216386 -4.40E-06
    16 OT LS       0.45E-01    1.7                    -7732.7366251081
    17 OT CG       0.45E-01    3.3     0.00000523     -7732.7366251135 -3.47E-06
    18 OT LS       0.42E-01    1.7                    -7732.7366279127
    19 OT CG       0.42E-01    3.3     0.00000484     -7732.7366279289 -2.82E-06
    20 OT LS       0.43E-01    1.7                    -7732.7366304337
    21 OT CG       0.43E-01    3.3     0.00000471     -7732.7366304372 -2.51E-06
    22 OT LS       0.46E-01    1.7                    -7732.7366329321
    23 OT CG       0.46E-01    3.3     0.00000437     -7732.7366329384 -2.50E-06
    24 OT LS       0.43E-01    1.7                    -7732.7366349567
    25 OT CG       0.43E-01    3.3     0.00000372     -7732.7366349644 -2.03E-06
    26 OT LS       0.46E-01    1.7                    -7732.7366365234
    27 OT CG       0.46E-01    3.3     0.00000336     -7732.7366365293 -1.56E-06
    28 OT LS       0.47E-01    1.7                    -7732.7366378292
    29 OT CG       0.47E-01    3.3     0.00000319     -7732.7366378296 -1.30E-06
    30 OT LS       0.51E-01    1.7                    -7732.7366390920
    31 OT CG       0.51E-01    3.3     0.00000329     -7732.7366391002 -1.27E-06
    32 OT LS       0.48E-01    1.7                    -7732.7366403677
    33 OT CG       0.48E-01    3.3     0.00000337     -7732.7366403728 -1.27E-06
    34 OT LS       0.48E-01    1.7                    -7732.7366417172
    35 OT CG       0.48E-01    3.3     0.00000350     -7732.7366417172 -1.34E-06
    36 OT LS       0.49E-01    1.7                    -7732.7366431939
    37 OT CG       0.49E-01    3.3     0.00000365     -7732.7366431943 -1.48E-06
    38 OT LS       0.51E-01    1.7                    -7732.7366448753
    39 OT CG       0.51E-01    3.3     0.00000376     -7732.7366448788 -1.68E-06
    40 OT LS       0.49E-01    1.7                    -7732.7366465896
    41 OT CG       0.49E-01    3.3     0.00000358     -7732.7366465926 -1.71E-06
    42 OT LS       0.47E-01    1.7                    -7732.7366480690
    43 OT CG       0.47E-01    3.3     0.00000345     -7732.7366480728 -1.48E-06
    44 OT LS       0.44E-01    1.7                    -7732.7366493549
    45 OT CG       0.44E-01    3.3     0.00000340     -7732.7366493603 -1.29E-06
    46 OT LS       0.45E-01    1.7                    -7732.7366506506
    47 OT CG       0.45E-01    3.3     0.00000322     -7732.7366506519 -1.29E-06
    48 OT LS       0.43E-01    1.7                    -7732.7366517636
    49 OT CG       0.43E-01    3.3     0.00000262     -7732.7366517657 -1.11E-06
    50 OT LS       0.35E-01    1.7                    -7732.7366523192

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000000001       -0.0000000001
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63570506047381
  Hartree energy:                                            3437.42243009623689
  Exchange-correlation energy:                              -1057.75043294182751
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50615543317347

  Total energy:                                             -7732.73665231917767

  outer SCF iter =    9 RMS gradient =   0.26E-05 energy =      -7732.7366523192

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.3     0.00000225     -7732.7366523547 -5.89E-07
     2 OT LS       0.32E-01    1.7                    -7732.7366518237
     3 OT CG       0.32E-01    3.3     0.00000204     -7732.7366527495 -3.95E-07
     4 OT LS       0.59E-01    1.7                    -7732.7366532279
     5 OT CG       0.59E-01    3.3     0.00000232     -7732.7366533626 -6.13E-07
     6 OT LS       0.48E-01    1.7                    -7732.7366539561
     7 OT CG       0.48E-01    3.3     0.00000228     -7732.7366539947 -6.32E-07
     8 OT LS       0.43E-01    1.7                    -7732.7366545451
     9 OT CG       0.43E-01    3.3     0.00000215     -7732.7366545509 -5.56E-07
    10 OT LS       0.46E-01    1.7                    -7732.7366550694
    11 OT CG       0.46E-01    3.3     0.00000204     -7732.7366550707 -5.20E-07
    12 OT LS       0.49E-01    1.7                    -7732.7366555673
    13 OT CG       0.49E-01    3.3     0.00000201     -7732.7366555693 -4.99E-07
    14 OT LS       0.47E-01    1.7                    -7732.7366560370
    15 OT CG       0.47E-01    3.3     0.00000189     -7732.7366560374 -4.68E-07
    16 OT LS       0.45E-01    1.7                    -7732.7366564306
    17 OT CG       0.45E-01    3.3     0.00000173     -7732.7366564316 -3.94E-07
    18 OT LS       0.43E-01    1.7                    -7732.7366567509
    19 OT CG       0.43E-01    3.3     0.00000160     -7732.7366567514 -3.20E-07
    20 OT LS       0.43E-01    1.7                    -7732.7366570230
    21 OT CG       0.43E-01    3.3     0.00000150     -7732.7366570231 -2.72E-07
    22 OT LS       0.46E-01    1.7                    -7732.7366572771
    23 OT CG       0.46E-01    3.3     0.00000140     -7732.7366572781 -2.55E-07
    24 OT LS       0.50E-01    1.7                    -7732.7366575151
    25 OT CG       0.50E-01    3.3     0.00000139     -7732.7366575166 -2.39E-07
    26 OT LS       0.53E-01    1.7                    -7732.7366577710
    27 OT CG       0.53E-01    3.3     0.00000147     -7732.7366577723 -2.56E-07
    28 OT LS       0.56E-01    1.7                    -7732.7366580690
    29 OT CG       0.56E-01    3.3     0.00000160     -7732.7366580696 -2.97E-07
    30 OT LS       0.48E-01    1.7                    -7732.7366583661
    31 OT CG       0.48E-01    3.3     0.00000155     -7732.7366583735 -3.04E-07
    32 OT LS       0.44E-01    1.7                    -7732.7366586325
    33 OT CG       0.44E-01    3.3     0.00000151     -7732.7366586348 -2.61E-07
    34 OT LS       0.45E-01    1.7                    -7732.7366588862
    35 OT CG       0.45E-01    3.3     0.00000151     -7732.7366588862 -2.51E-07
    36 OT LS       0.47E-01    1.7                    -7732.7366591473
    37 OT CG       0.47E-01    3.3     0.00000146     -7732.7366591477 -2.62E-07
    38 OT LS       0.50E-01    1.7                    -7732.7366594087
    39 OT CG       0.50E-01    3.3     0.00000142     -7732.7366594099 -2.62E-07
    40 OT LS       0.52E-01    1.7                    -7732.7366596703
    41 OT CG       0.52E-01    3.3     0.00000145     -7732.7366596708 -2.61E-07
    42 OT LS       0.47E-01    1.7                    -7732.7366599101
    43 OT CG       0.47E-01    3.3     0.00000141     -7732.7366599135 -2.43E-07
    44 OT LS       0.43E-01    1.7                    -7732.7366601229
    45 OT CG       0.43E-01    3.3     0.00000132     -7732.7366601242 -2.11E-07
    46 OT LS       0.47E-01    1.7                    -7732.7366603256
    47 OT CG       0.47E-01    3.3     0.00000124     -7732.7366603271 -2.03E-07
    48 OT LS       0.47E-01    1.7                    -7732.7366605076
    49 OT CG       0.47E-01    3.3     0.00000115     -7732.7366605076 -1.80E-07
    50 OT LS       0.50E-01    1.7                    -7732.7366606695

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1511.9999999997        0.0000000003
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000002
  Total charge density g-space grids:           0.0000000002

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63603182322095
  Hartree energy:                                            3437.42203978754151
  Exchange-correlation energy:                              -1057.75045652855715
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50623421556727

  Total energy:                                             -7732.73666066946225

  outer SCF iter =   10 RMS gradient =   0.11E-05 energy =      -7732.7366606695

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.4     0.00000147     -7732.7366606698 -1.62E-07
     2 OT LS       0.24E-01    1.7                    -7732.7366600997
     3 OT CG       0.24E-01    3.3     0.00000095     -7732.7366607980 -1.28E-07
     4 OT LS       0.53E-01    1.7                    -7732.7366608808
     5 OT CG       0.53E-01    3.3     0.00000095     -7732.7366609158 -1.18E-07
     6 OT LS       0.51E-01    1.7                    -7732.7366610295
     7 OT CG       0.51E-01    3.3     0.00000090     -7732.7366610296 -1.14E-07
     8 OT LS       0.52E-01    1.7                    -7732.7366611337
     9 OT CG       0.52E-01    3.3     0.00000089     -7732.7366611337 -1.04E-07
    10 OT LS       0.54E-01    1.7                    -7732.7366612375
    11 OT CG       0.54E-01    3.3     0.00000087     -7732.7366612377 -1.04E-07
    12 OT LS       0.52E-01    1.7                    -7732.7366613341
    13 OT CG       0.52E-01    3.3     0.00000081     -7732.7366613342 -9.65E-08
    14 OT LS       0.52E-01    1.7                    -7732.7366614197
    15 OT CG       0.52E-01    3.3     0.00000081     -7732.7366614197 -8.54E-08
    16 OT LS       0.48E-01    1.8                    -7732.7366614977
    17 OT CG       0.48E-01    3.3     0.00000077     -7732.7366614982 -7.85E-08
    18 OT LS       0.50E-01    1.7                    -7732.7366615708
    19 OT CG       0.50E-01    3.3     0.00000077     -7732.7366615709 -7.27E-08
    20 OT LS       0.53E-01    1.7                    -7732.7366616479
    21 OT CG       0.53E-01    3.3     0.00000078     -7732.7366616482 -7.73E-08
    22 OT LS       0.54E-01    1.7                    -7732.7366617292
    23 OT CG       0.54E-01    3.3     0.00000076     -7732.7366617293 -8.11E-08
    24 OT LS       0.49E-01    1.7                    -7732.7366617977
    25 OT CG       0.49E-01    3.3     0.00000070     -7732.7366617987 -6.94E-08
    26 OT LS       0.51E-01    1.7                    -7732.7366618596
    27 OT CG       0.51E-01    3.3     0.00000069     -7732.7366618598 -6.10E-08
    28 OT LS       0.52E-01    1.7                    -7732.7366619211
    29 OT CG       0.52E-01    3.3     0.00000070     -7732.7366619211 -6.14E-08
    30 OT LS       0.55E-01    1.7                    -7732.7366619873
    31 OT CG       0.55E-01    3.3     0.00000076     -7732.7366619875 -6.64E-08
    32 OT LS       0.56E-01    1.7                    -7732.7366620671
    33 OT CG       0.56E-01    3.3     0.00000079     -7732.7366620672 -7.97E-08
    34 OT LS       0.58E-01    1.7                    -7732.7366621559
    35 OT CG       0.58E-01    3.3     0.00000085     -7732.7366621560 -8.88E-08
    36 OT LS       0.55E-01    1.7                    -7732.7366622543
    37 OT CG       0.55E-01    3.3     0.00000088     -7732.7366622545 -9.85E-08
    38 OT LS       0.54E-01    1.7                    -7732.7366623564
    39 OT CG       0.54E-01    3.3     0.00000093     -7732.7366623565 -1.02E-07
    40 OT LS       0.50E-01    1.7                    -7732.7366624629
    41 OT CG       0.50E-01    3.3     0.00000090     -7732.7366624634 -1.07E-07
    42 OT LS       0.54E-01    1.7                    -7732.7366625708
    43 OT CG       0.54E-01    3.3     0.00000091     -7732.7366625713 -1.08E-07
    44 OT LS       0.58E-01    1.7                    -7732.7366626880
    45 OT CG       0.58E-01    3.3     0.00000097     -7732.7366626886 -1.17E-07
    46 OT LS       0.47E-01    1.7                    -7732.7366627935
    47 OT CG       0.47E-01    3.3     0.00000082     -7732.7366627989 -1.10E-07
    48 OT LS       0.55E-01    1.7                    -7732.7366628870
    49 OT CG       0.55E-01    3.3     0.00000097     -7732.7366628886 -8.98E-08
    50 OT LS       0.93E-01    1.7                    -7732.7366630681

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1512.0000000000        0.0000000000
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63530137391035
  Hartree energy:                                            3437.42271991201005
  Exchange-correlation energy:                              -1057.75037626102039
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50620187421356

  Total energy:                                             -7732.73666306811992

  outer SCF iter =   11 RMS gradient =   0.97E-06 energy =      -7732.7366630681

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.3     0.00000172     -7732.7366631045 -2.16E-07
     2 OT LS       0.21E-01    1.7                    -7732.7366620940
     3 OT CG       0.21E-01    3.3     0.00000089     -7732.7366632611 -1.57E-07
     4 OT LS       0.43E-01    1.7                    -7732.7366633245
     5 OT CG       0.43E-01    3.3     0.00000076     -7732.7366633462 -8.51E-08
     6 OT LS       0.56E-01    1.7                    -7732.7366634231
     7 OT CG       0.56E-01    3.3     0.00000082     -7732.7366634275 -8.13E-08
     8 OT LS       0.51E-01    1.7                    -7732.7366635123
     9 OT CG       0.51E-01    3.3     0.00000079     -7732.7366635131 -8.56E-08
    10 OT LS       0.54E-01    1.7                    -7732.7366635956
    11 OT CG       0.54E-01    3.3     0.00000079     -7732.7366635958 -8.27E-08
    12 OT LS       0.51E-01    1.7                    -7732.7366636755
    13 OT CG       0.51E-01    3.3     0.00000080     -7732.7366636757 -7.99E-08
    14 OT LS       0.48E-01    1.7                    -7732.7366637509
    15 OT CG       0.48E-01    3.3     0.00000074     -7732.7366637512 -7.54E-08
    16 OT LS       0.52E-01    1.7                    -7732.7366638207
    17 OT CG       0.52E-01    3.3     0.00000072     -7732.7366638210 -6.98E-08
    18 OT LS       0.54E-01    1.7                    -7732.7366638897
    19 OT CG       0.54E-01    3.3     0.00000069     -7732.7366638899 -6.89E-08
    20 OT LS       0.51E-01    1.7                    -7732.7366639495
    21 OT CG       0.51E-01    3.3     0.00000065     -7732.7366639498 -5.99E-08
    22 OT LS       0.50E-01    1.7                    -7732.7366640021
    23 OT CG       0.50E-01    3.3     0.00000063     -7732.7366640021 -5.22E-08
    24 OT LS       0.52E-01    1.7                    -7732.7366640533
    25 OT CG       0.52E-01    3.3     0.00000064     -7732.7366640535 -5.14E-08
    26 OT LS       0.53E-01    1.7                    -7732.7366641067
    27 OT CG       0.53E-01    3.3     0.00000065     -7732.7366641067 -5.32E-08
    28 OT LS       0.55E-01    1.7                    -7732.7366641628
    29 OT CG       0.55E-01    3.3     0.00000068     -7732.7366641629 -5.62E-08
    30 OT LS       0.59E-01    1.7                    -7732.7366642297
    31 OT CG       0.59E-01    3.3     0.00000072     -7732.7366642301 -6.72E-08
    32 OT LS       0.53E-01    1.7                    -7732.7366642962
    33 OT CG       0.53E-01    3.3     0.00000070     -7732.7366642971 -6.70E-08
    34 OT LS       0.49E-01    1.7                    -7732.7366643561
    35 OT CG       0.49E-01    3.3     0.00000068     -7732.7366643565 -5.93E-08
    36 OT LS       0.54E-01    1.7                    -7732.7366644179
    37 OT CG       0.54E-01    3.3     0.00000071     -7732.7366644184 -6.19E-08
    38 OT LS       0.52E-01    1.7                    -7732.7366644826
    39 OT CG       0.52E-01    3.3     0.00000072     -7732.7366644827 -6.44E-08
    40 OT LS       0.57E-01    1.7                    -7732.7366645543
    41 OT CG       0.57E-01    3.3     0.00000074     -7732.7366645549 -7.22E-08
    42 OT LS       0.53E-01    1.7                    -7732.7366646268
    43 OT CG       0.53E-01    3.3     0.00000075     -7732.7366646271 -7.22E-08
    44 OT LS       0.53E-01    1.7                    -7732.7366646991
    45 OT CG       0.53E-01    3.3     0.00000075     -7732.7366646992 -7.20E-08
    46 OT LS       0.58E-01    1.7                    -7732.7366647782
    47 OT CG       0.58E-01    3.3     0.00000080     -7732.7366647788 -7.96E-08
    48 OT LS       0.49E-01    1.7                    -7732.7366648540
    49 OT CG       0.49E-01    3.3     0.00000073     -7732.7366648565 -7.77E-08
    50 OT LS       0.57E-01    1.7                    -7732.7366649301

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1511.9999999956        0.0000000044
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000043
  Total charge density g-space grids:           0.0000000043

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63580924551388
  Hartree energy:                                            3437.42220310096945
  Exchange-correlation energy:                              -1057.75041482910433
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50624751977732

  Total energy:                                             -7732.73666493007750

  outer SCF iter =   12 RMS gradient =   0.73E-06 energy =      -7732.7366649301

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.4     0.00000103     -7732.7366649318 -7.53E-08
     2 OT LS       0.25E-01    1.7                    -7732.7366646782
     3 OT CG       0.25E-01    3.3     0.00000069     -7732.7366649962 -6.44E-08
     4 OT LS       0.61E-01    1.7                    -7732.7366650423
     5 OT CG       0.61E-01    3.3     0.00000076     -7732.7366650676 -7.14E-08
     6 OT LS       0.49E-01    1.7                    -7732.7366651329
     7 OT CG       0.49E-01    3.3     0.00000071     -7732.7366651371 -6.96E-08
     8 OT LS       0.51E-01    1.7                    -7732.7366651999
     9 OT CG       0.51E-01    3.3     0.00000068     -7732.7366652000 -6.28E-08
    10 OT LS       0.53E-01    1.7                    -7732.7366652606
    11 OT CG       0.53E-01    3.3     0.00000068     -7732.7366652607 -6.07E-08
    12 OT LS       0.53E-01    1.7                    -7732.7366653207
    13 OT CG       0.53E-01    3.3     0.00000065     -7732.7366653207 -6.01E-08
    14 OT LS       0.51E-01    1.7                    -7732.7366653751
    15 OT CG       0.51E-01    3.3     0.00000064     -7732.7366653751 -5.44E-08
    16 OT LS       0.49E-01    1.7                    -7732.7366654247
    17 OT CG       0.49E-01    3.3     0.00000061     -7732.7366654249 -4.98E-08
    18 OT LS       0.53E-01    1.7                    -7732.7366654737
    19 OT CG       0.53E-01    3.3     0.00000063     -7732.7366654741 -4.92E-08
    20 OT LS       0.56E-01    1.7                    -7732.7366655289
    21 OT CG       0.56E-01    3.2     0.00000065     -7732.7366655290 -5.49E-08
    22 OT LS       0.54E-01    1.7                    -7732.7366655853
    23 OT CG       0.54E-01    3.3     0.00000062     -7732.7366655854 -5.64E-08
    24 OT LS       0.50E-01    1.7                    -7732.7366656329
    25 OT CG       0.50E-01    3.3     0.00000060     -7732.7366656331 -4.77E-08
    26 OT LS       0.52E-01    1.7                    -7732.7366656790
    27 OT CG       0.52E-01    3.3     0.00000060     -7732.7366656791 -4.60E-08
    28 OT LS       0.51E-01    1.7                    -7732.7366657233
    29 OT CG       0.51E-01    3.3     0.00000058     -7732.7366657233 -4.42E-08
    30 OT LS       0.53E-01    1.7                    -7732.7366657676
    31 OT CG       0.53E-01    3.3     0.00000060     -7732.7366657678 -4.45E-08
    32 OT LS       0.57E-01    1.7                    -7732.7366658180
    33 OT CG       0.57E-01    3.3     0.00000063     -7732.7366658182 -5.04E-08
    34 OT LS       0.58E-01    1.7                    -7732.7366658750
    35 OT CG       0.58E-01    3.3     0.00000065     -7732.7366658750 -5.68E-08
    36 OT LS       0.54E-01    1.7                    -7732.7366659302
    37 OT CG       0.54E-01    3.3     0.00000065     -7732.7366659305 -5.54E-08
    38 OT LS       0.55E-01    1.7                    -7732.7366659881
    39 OT CG       0.55E-01    3.3     0.00000068     -7732.7366659882 -5.77E-08
    40 OT LS       0.50E-01    1.7                    -7732.7366660455
    41 OT CG       0.50E-01    3.3     0.00000067     -7732.7366660460 -5.79E-08
    42 OT LS       0.52E-01    1.7                    -7732.7366661034
    43 OT CG       0.52E-01    3.3     0.00000065     -7732.7366661035 -5.75E-08
    44 OT LS       0.55E-01    1.7                    -7732.7366661610
    45 OT CG       0.55E-01    3.3     0.00000066     -7732.7366661611 -5.76E-08
    46 OT LS       0.49E-01    1.7                    -7732.7366662142
    47 OT CG       0.49E-01    3.3     0.00000062     -7732.7366662148 -5.37E-08
    48 OT LS       0.58E-01    1.7                    -7732.7366662688
    49 OT CG       0.58E-01    3.3     0.00000070     -7732.7366662700 -5.52E-08
    50 OT LS       0.76E-01    1.7                    -7732.7366663566

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1511.9999999966        0.0000000034
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000034
  Total charge density g-space grids:           0.0000000034

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63543071195272
  Hartree energy:                                            3437.42257702024563
  Exchange-correlation energy:                              -1057.75037898002734
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50621485851141

  Total energy:                                             -7732.73666635655172

  outer SCF iter =   13 RMS gradient =   0.70E-06 energy =      -7732.7366663566

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.3     0.00000124     -7732.7366663619 -9.19E-08
     2 OT LS       0.22E-01    1.7                    -7732.7366658463
     3 OT CG       0.22E-01    3.3     0.00000067     -7732.7366664435 -8.17E-08
     4 OT LS       0.46E-01    1.7                    -7732.7366664797
     5 OT CG       0.46E-01    3.3     0.00000059     -7732.7366664935 -5.00E-08
     6 OT LS       0.56E-01    1.7                    -7732.7366665395
     7 OT CG       0.56E-01    3.3     0.00000062     -7732.7366665411 -4.76E-08
     8 OT LS       0.52E-01    1.7                    -7732.7366665910
     9 OT CG       0.52E-01    3.3     0.00000060     -7732.7366665913 -5.01E-08
    10 OT LS       0.55E-01    1.7                    -7732.7366666404
    11 OT CG       0.55E-01    3.3     0.00000062     -7732.7366666405 -4.92E-08
    12 OT LS       0.52E-01    1.7                    -7732.7366666888
    13 OT CG       0.52E-01    3.3     0.00000062     -7732.7366666890 -4.85E-08
    14 OT LS       0.50E-01    1.7                    -7732.7366667367
    15 OT CG       0.50E-01    3.3     0.00000059     -7732.7366667368 -4.79E-08
    16 OT LS       0.53E-01    1.7                    -7732.7366667819
    17 OT CG       0.53E-01    3.3     0.00000058     -7732.7366667820 -4.52E-08
    18 OT LS       0.55E-01    1.7                    -7732.7366668281
    19 OT CG       0.55E-01    3.3     0.00000057     -7732.7366668283 -4.62E-08
    20 OT LS       0.52E-01    1.7                    -7732.7366668690
    21 OT CG       0.52E-01    3.3     0.00000054     -7732.7366668693 -4.10E-08
    22 OT LS       0.51E-01    1.7                    -7732.7366669059
    23 OT CG       0.51E-01    3.3     0.00000053     -7732.7366669059 -3.67E-08
    24 OT LS       0.53E-01    1.7                    -7732.7366669426
    25 OT CG       0.53E-01    3.3     0.00000054     -7732.7366669427 -3.68E-08
    26 OT LS       0.53E-01    1.7                    -7732.7366669812
    27 OT CG       0.53E-01    3.3     0.00000055     -7732.7366669812 -3.85E-08
    28 OT LS       0.54E-01    1.7                    -7732.7366670210
    29 OT CG       0.54E-01    3.3     0.00000056     -7732.7366670210 -3.98E-08
    30 OT LS       0.58E-01    1.7                    -7732.7366670663
    31 OT CG       0.58E-01    3.3     0.00000058     -7732.7366670666 -4.56E-08
    32 OT LS       0.52E-01    1.7                    -7732.7366671095
    33 OT CG       0.52E-01    3.3     0.00000056     -7732.7366671101 -4.35E-08
    34 OT LS       0.50E-01    1.7                    -7732.7366671485
    35 OT CG       0.50E-01    3.3     0.00000054     -7732.7366671486 -3.85E-08
    36 OT LS       0.53E-01    1.7                    -7732.7366671861
    37 OT CG       0.53E-01    3.3     0.00000055     -7732.7366671863 -3.76E-08
    38 OT LS       0.52E-01    1.7                    -7732.7366672252
    39 OT CG       0.52E-01    3.3     0.00000055     -7732.7366672252 -3.89E-08
    40 OT LS       0.56E-01    1.7                    -7732.7366672669
    41 OT CG       0.56E-01    3.3     0.00000056     -7732.7366672671 -4.19E-08
    42 OT LS       0.53E-01    1.7                    -7732.7366673079
    43 OT CG       0.53E-01    3.3     0.00000056     -7732.7366673081 -4.10E-08
    44 OT LS       0.53E-01    1.7                    -7732.7366673491
    45 OT CG       0.53E-01    3.3     0.00000057     -7732.7366673491 -4.10E-08
    46 OT LS       0.57E-01    1.7                    -7732.7366673939
    47 OT CG       0.57E-01    3.3     0.00000060     -7732.7366673941 -4.50E-08
    48 OT LS       0.49E-01    1.7                    -7732.7366674370
    49 OT CG       0.49E-01    3.3     0.00000054     -7732.7366674381 -4.41E-08
    50 OT LS       0.54E-01    1.7                    -7732.7366674761

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1511.9999999983        0.0000000017
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000017
  Total charge density g-space grids:           0.0000000017

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63563221075719
  Hartree energy:                                            3437.42233695673121
  Exchange-correlation energy:                              -1057.75038038567163
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50625370934173

  Total energy:                                             -7732.73666747607513

  outer SCF iter =   14 RMS gradient =   0.54E-06 energy =      -7732.7366674761

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.4     0.00000075     -7732.7366674764 -3.83E-08
     2 OT LS       0.25E-01    1.7                    -7732.7366673472
     3 OT CG       0.25E-01    3.3     0.00000052     -7732.7366675117 -3.53E-08
     4 OT LS       0.62E-01    1.7                    -7732.7366675382
     5 OT CG       0.62E-01    3.3     0.00000057     -7732.7366675524 -4.07E-08
     6 OT LS       0.50E-01    1.7                    -7732.7366675904
     7 OT CG       0.50E-01    3.3     0.00000054     -7732.7366675928 -4.04E-08
     8 OT LS       0.51E-01    1.7                    -7732.7366676292
     9 OT CG       0.51E-01    3.4     0.00000052     -7732.7366676292 -3.64E-08
    10 OT LS       0.53E-01    1.7                    -7732.7366676647
    11 OT CG       0.53E-01    3.3     0.00000052     -7732.7366676648 -3.55E-08
    12 OT LS       0.53E-01    1.7                    -7732.7366677002
    13 OT CG       0.53E-01    3.3     0.00000050     -7732.7366677002 -3.54E-08
    14 OT LS       0.52E-01    1.7                    -7732.7366677327
    15 OT CG       0.52E-01    3.3     0.00000050     -7732.7366677327 -3.25E-08
    16 OT LS       0.50E-01    1.7                    -7732.7366677634
    17 OT CG       0.50E-01    3.3     0.00000049     -7732.7366677635 -3.08E-08
    18 OT LS       0.54E-01    1.7                    -7732.7366677945
    19 OT CG       0.54E-01    3.3     0.00000050     -7732.7366677946 -3.12E-08
    20 OT LS       0.56E-01    1.7                    -7732.7366678296
    21 OT CG       0.56E-01    3.3     0.00000052     -7732.7366678296 -3.50E-08
    22 OT LS       0.55E-01    1.7                    -7732.7366678662
    23 OT CG       0.55E-01    3.3     0.00000051     -7732.7366678663 -3.66E-08
    24 OT LS       0.51E-01    1.7                    -7732.7366678981
    25 OT CG       0.51E-01    3.3     0.00000049     -7732.7366678983 -3.20E-08
    26 OT LS       0.52E-01    1.7                    -7732.7366679290
    27 OT CG       0.52E-01    3.3     0.00000049     -7732.7366679290 -3.08E-08
    28 OT LS       0.50E-01    1.7                    -7732.7366679583
    29 OT CG       0.50E-01    3.3     0.00000047     -7732.7366679583 -2.93E-08
    30 OT LS       0.53E-01    1.7                    -7732.7366679870
    31 OT CG       0.53E-01    3.3     0.00000048     -7732.7366679871 -2.87E-08
    32 OT LS       0.56E-01    1.7                    -7732.7366680183
    33 OT CG       0.56E-01    3.3     0.00000049     -7732.7366680184 -3.14E-08
    34 OT LS       0.57E-01    1.7                    -7732.7366680531
    35 OT CG       0.57E-01    3.3     0.00000050     -7732.7366680531 -3.47E-08
    36 OT LS       0.53E-01    1.7                    -7732.7366680859
    37 OT CG       0.53E-01    3.3     0.00000050     -7732.7366680861 -3.30E-08
    38 OT LS       0.54E-01    1.7                    -7732.7366681195
    39 OT CG       0.54E-01    3.3     0.00000052     -7732.7366681195 -3.34E-08
    40 OT LS       0.50E-01    1.7                    -7732.7366681522
    41 OT CG       0.50E-01    3.3     0.00000050     -7732.7366681525 -3.29E-08
    42 OT LS       0.52E-01    1.7                    -7732.7366681847
    43 OT CG       0.52E-01    3.3     0.00000049     -7732.7366681848 -3.23E-08
    44 OT LS       0.55E-01    1.7                    -7732.7366682165
    45 OT CG       0.55E-01    3.3     0.00000049     -7732.7366682166 -3.18E-08
    46 OT LS       0.49E-01    1.7                    -7732.7366682458
    47 OT CG       0.49E-01    3.3     0.00000046     -7732.7366682461 -2.95E-08
    48 OT LS       0.57E-01    1.7                    -7732.7366682757
    49 OT CG       0.57E-01    3.3     0.00000052     -7732.7366682763 -3.02E-08
    50 OT LS       0.71E-01    1.7                    -7732.7366683212

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1511.9999999988        0.0000000012
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000012
  Total charge density g-space grids:           0.0000000012

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63547394347825
  Hartree energy:                                            3437.42251743308861
  Exchange-correlation energy:                              -1057.75037507949128
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50622534896116

  Total energy:                                             -7732.73666832119761

  outer SCF iter =   15 RMS gradient =   0.52E-06 energy =      -7732.7366683212

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    5.4     0.00000088     -7732.7366683230 -4.67E-08
     2 OT LS       0.22E-01    1.7                    -7732.7366680773
     3 OT CG       0.22E-01    3.3     0.00000050     -7732.7366683659 -4.29E-08
     4 OT LS       0.46E-01    1.7                    -7732.7366683863
     5 OT CG       0.46E-01    3.3     0.00000044     -7732.7366683936 -2.77E-08
     6 OT LS       0.56E-01    1.7                    -7732.7366684192
     7 OT CG       0.56E-01    3.3     0.00000047     -7732.7366684201 -2.66E-08
     8 OT LS       0.52E-01    1.7                    -7732.7366684480
     9 OT CG       0.52E-01    3.3     0.00000045     -7732.7366684482 -2.81E-08
    10 OT LS       0.55E-01    1.7                    -7732.7366684759
    11 OT CG       0.55E-01    3.3     0.00000046     -7732.7366684760 -2.78E-08
    12 OT LS       0.52E-01    1.7                    -7732.7366685035
    13 OT CG       0.52E-01    3.3     0.00000047     -7732.7366685036 -2.76E-08
    14 OT LS       0.50E-01    1.7                    -7732.7366685312
    15 OT CG       0.50E-01    3.3     0.00000045     -7732.7366685312 -2.76E-08
    16 OT LS       0.53E-01    1.7                    -7732.7366685578
    17 OT CG       0.53E-01    3.3     0.00000045     -7732.7366685579 -2.66E-08
    18 OT LS       0.55E-01    1.7                    -7732.7366685853
    19 OT CG       0.55E-01    3.3     0.00000044     -7732.7366685854 -2.75E-08
    20 OT LS       0.52E-01    1.7                    -7732.7366686099
    21 OT CG       0.52E-01    3.3     0.00000042     -7732.7366686100 -2.47E-08
    22 OT LS       0.51E-01    1.7                    -7732.7366686324
    23 OT CG       0.51E-01    3.3     0.00000042     -7732.7366686325 -2.24E-08
    24 OT LS       0.53E-01    1.7                    -7732.7366686552
    25 OT CG       0.53E-01    3.3     0.00000043     -7732.7366686552 -2.28E-08
    26 OT LS       0.53E-01    1.7                    -7732.7366686791
    27 OT CG       0.53E-01    3.3     0.00000043     -7732.7366686791 -2.38E-08
    28 OT LS       0.54E-01    1.7                    -7732.7366687035
    29 OT CG       0.54E-01    3.3     0.00000044     -7732.7366687035 -2.44E-08
    30 OT LS       0.57E-01    1.7                    -7732.7366687307
    31 OT CG       0.57E-01    3.3     0.00000045     -7732.7366687308 -2.73E-08
    32 OT LS       0.51E-01    1.7                    -7732.7366687559
    33 OT CG       0.51E-01    3.3     0.00000043     -7732.7366687562 -2.54E-08
    34 OT LS       0.49E-01    1.7                    -7732.7366687784
    35 OT CG       0.49E-01    3.3     0.00000041     -7732.7366687785 -2.23E-08
    36 OT LS       0.52E-01    1.7                    -7732.7366687998
    37 OT CG       0.52E-01    3.3     0.00000041     -7732.7366687999 -2.14E-08
    38 OT LS       0.52E-01    1.7                    -7732.7366688216
    39 OT CG       0.52E-01    3.3     0.00000041     -7732.7366688216 -2.17E-08
    40 OT LS       0.56E-01    1.7                    -7732.7366688445
    41 OT CG       0.56E-01    3.3     0.00000042     -7732.7366688447 -2.31E-08
    42 OT LS       0.53E-01    1.7                    -7732.7366688671
    43 OT CG       0.53E-01    3.3     0.00000041     -7732.7366688672 -2.25E-08
    44 OT LS       0.53E-01    1.7                    -7732.7366688896
    45 OT CG       0.53E-01    3.3     0.00000042     -7732.7366688896 -2.25E-08
    46 OT LS       0.57E-01    1.7                    -7732.7366689141
    47 OT CG       0.57E-01    3.3     0.00000044     -7732.7366689142 -2.45E-08
    48 OT LS       0.49E-01    1.7                    -7732.7366689374
    49 OT CG       0.49E-01    3.3     0.00000039     -7732.7366689380 -2.38E-08
    50 OT LS       0.52E-01    1.7                    -7732.7366689579

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -1511.9999999994        0.0000000006
  Core density on regular grids:             1512.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000006
  Total charge density g-space grids:           0.0000000006

  Overlap energy of the core charge distribution:               0.00000239243369
  Self energy of the core charge distribution:             -14128.69773293553044
  Core Hamiltonian energy:                                   4016.63553276686162
  Hartree energy:                                            3437.42241333064430
  Exchange-correlation energy:                              -1057.75036120151526
  Dispersion energy:                                           -0.85277942413643

  DFT+U energy:                                                 0.50625611336018

  Total energy:                                             -7732.73666895788210

  outer SCF iter =   16 RMS gradient =   0.39E-06 energy =      -7732.7366689579
  outer SCF loop FAILED to converge after   16 iterations or  800 steps


 *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***


  Integrated absolute spin density  :                             108.9943318149
  Ideal and single determinant S**2 :                    0.000000      57.165097

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Co       1         9.430663     6.746650     0.822686     2.684013
       2     Co       1         9.421822     6.705500     0.872678     2.716323
       3     Co       1         9.433255     6.739727     0.827018     2.693528
       4     Co       1         9.421765     6.727921     0.850314     2.693844
       5     Co       1         9.377002     6.670813     0.952185     2.706189
       6     Co       1         9.392612     6.684676     0.922712     2.707936
       7     Co       1         9.395023     6.686533     0.918444     2.708490
       8     Co       1         9.422790     6.729119     0.848091     2.693672
       9     Co       1         9.424549     6.720971     0.854480     2.703578
      10     Co       1         9.304736     7.022494     0.672770     2.282242
      11     Co       1         9.410720     6.713067     0.876213     2.697653
      12     Co       1         9.427688     6.719236     0.853076     2.708452
      13     Co       1         9.396660     6.777733     0.825606     2.618927
      14     Co       1         9.405927     6.728523     0.865551     2.677404
      15     Co       1         9.426360     6.732137     0.841503     2.694223
      16     Co       1         9.357060     6.736457     0.906482     2.620603
      17     Co       1         9.403421     6.685076     0.911503     2.718345
      18     Co       1         9.402896     6.674142     0.922962     2.728754
      19     Co       1         9.407117     6.684262     0.908622     2.722855
      20     Co       1         9.402282     6.687994     0.909724     2.714288
      21     Co       2         6.724540     9.421601     0.853859    -2.697060
      22     Co       2         6.726868     9.432751     0.840381    -2.705883
      23     Co       2         6.733316     9.426973     0.839711    -2.693657
      24     Co       2         6.655868     9.385612     0.958520    -2.729745
      25     Co       2         6.648584     9.394171     0.957244    -2.745587
      26     Co       2         6.752169     9.419344     0.828487    -2.667175
      27     Co       2         6.755120     9.431606     0.813273    -2.676486
      28     Co       2         6.741045     9.432022     0.826933    -2.690977
      29     Co       2         6.662843     9.397685     0.939472    -2.734842
      30     Co       2         6.682064     9.399944     0.917991    -2.717880
      31     Co       2         6.734216     9.432328     0.833456    -2.698112
      32     Co       2         6.715125     9.426976     0.857900    -2.711851
      33     Co       2         6.650729     9.385532     0.963739    -2.734803
      34     Co       2         6.713172     9.417131     0.869697    -2.703959
      35     Co       2         6.720707     9.414948     0.864345    -2.694240
      36     Co       2         6.648268     9.379093     0.972640    -2.730825
      37     Co       2         6.688689     9.411029     0.900282    -2.722340
      38     Co       2         6.658537     9.379825     0.961638    -2.721287
      39     Co       2         6.727774     9.431329     0.840897    -2.703555
      40     Co       2         6.665058     9.396842     0.938100    -2.731784
      41     H        3         0.430192     0.430290     0.139518    -0.000098
      42     H        3         0.436930     0.436993     0.126077    -0.000063
      43     H        3         0.427380     0.428029     0.144591    -0.000649
      44     H        3         0.421473     0.421490     0.157037    -0.000018
      45     H        3         0.420323     0.419758     0.159920     0.000565
      46     H        3         0.410405     0.410563     0.179032    -0.000158
      47     H        3         0.423748     0.423778     0.152473    -0.000030
      48     H        3         0.419011     0.419073     0.161916    -0.000062
      49     H        3         0.439303     0.439945     0.120752    -0.000642
      50     H        3         0.413015     0.413946     0.173039    -0.000931
      51     H        3         0.426444     0.426601     0.146954    -0.000157
      52     H        3         0.416795     0.416962     0.166243    -0.000167
      53     H        3         0.422427     0.422506     0.155067    -0.000079
      54     H        3         0.413318     0.413322     0.173360    -0.000004
      55     H        3         0.439814     0.440557     0.119629    -0.000743
      56     H        3         0.422839     0.422664     0.154496     0.000175
      57     H        3         0.432020     0.432024     0.135956    -0.000005
      58     H        3         0.419923     0.420457     0.159620    -0.000533
      59     H        3         0.430752     0.430830     0.138418    -0.000077
      60     H        3         0.405033     0.405215     0.189752    -0.000182
      61     H        3         0.409945     0.409913     0.180142     0.000032
      62     H        3         0.434866     0.434996     0.130138    -0.000131
      63     H        3         0.417525     0.417584     0.164891    -0.000060
      64     H        3         0.423898     0.424150     0.151952    -0.000252
      65     H        3         0.427203     0.426430     0.146368     0.000773
      66     H        3         0.438665     0.439205     0.122130    -0.000539
      67     H        3         0.417040     0.419040     0.163920    -0.002000
      68     H        3         0.428079     0.428137     0.143784    -0.000057
      69     H        3         0.442897     0.443038     0.114065    -0.000140
      70     H        3         0.434276     0.434680     0.131044    -0.000404
      71     H        3         0.406934     0.409693     0.183373    -0.002759
      72     H        3         0.434963     0.435418     0.129620    -0.000455
      73     H        3         0.437129     0.437206     0.125665    -0.000077
      74     H        3         0.447798     0.447818     0.104384    -0.000020
      75     H        3         0.426026     0.426019     0.147955     0.000007
      76     H        3         0.425707     0.425788     0.148505    -0.000080
      77     H        3         0.426861     0.426721     0.146419     0.000140
      78     H        3         0.419445     0.419937     0.160618    -0.000492
      79     H        3         0.423221     0.424831     0.151948    -0.001609
      80     H        3         0.426177     0.426246     0.147576    -0.000069
      81     H        3         0.413711     0.419854     0.166435    -0.006144
      82     H        3         0.428546     0.430326     0.141128    -0.001780
      83     H        3         0.442721     0.442701     0.114578     0.000021
      84     H        3         0.429726     0.429720     0.140554     0.000006
      85     H        3         0.426930     0.426951     0.146119    -0.000021
      86     H        3         0.422162     0.422220     0.155618    -0.000059
      87     H        3         0.426275     0.429523     0.144202    -0.003247
      88     H        3         0.411754     0.411874     0.176373    -0.000120
      89     H        3         0.424354     0.424988     0.150658    -0.000633
      90     H        3         0.425813     0.425883     0.148304    -0.000070
      91     H        3         0.420083     0.420245     0.159672    -0.000162
      92     H        3         0.434379     0.435852     0.129769    -0.001473
      93     H        3         0.432516     0.432483     0.135001     0.000032
      94     H        3         0.414729     0.415642     0.169629    -0.000912
      95     H        3         0.427503     0.428332     0.144164    -0.000829
      96     H        3         0.423030     0.423023     0.153948     0.000007
      97     H        3         0.426381     0.426372     0.147247     0.000010
      98     H        3         0.436154     0.435905     0.127941     0.000249
      99     H        3         0.429088     0.429101     0.141811    -0.000012
     100     H        3         0.417454     0.420527     0.162019    -0.003073
     101     H        3         0.429144     0.430951     0.139905    -0.001807
     102     H        3         0.433691     0.434244     0.132065    -0.000553
     103     H        3         0.423193     0.423316     0.153491    -0.000123
     104     H        3         0.433088     0.433235     0.133677    -0.000146
     105     H        3         0.434759     0.434744     0.130497     0.000015
     106     H        3         0.425235     0.425773     0.148991    -0.000538
     107     H        3         0.429980     0.430026     0.139995    -0.000046
     108     H        3         0.429973     0.435209     0.134818    -0.005236
     109     H        3         0.442768     0.442699     0.114533     0.000069
     110     H        3         0.397084     0.399218     0.203697    -0.002134
     111     H        3         0.439671     0.439680     0.120649    -0.000009
     112     H        3         0.429562     0.430680     0.139758    -0.001118
     113     H        3         0.414587     0.414969     0.170444    -0.000382
     114     H        3         0.439001     0.439007     0.121993    -0.000006
     115     H        3         0.434457     0.434452     0.131090     0.000005
     116     H        3         0.420278     0.420255     0.159467     0.000023
     117     H        3         0.422047     0.422239     0.155714    -0.000193
     118     H        3         0.422938     0.422959     0.154103    -0.000020
     119     H        3         0.409784     0.409771     0.180445     0.000013
     120     H        3         0.422181     0.422173     0.155646     0.000008
     121     H        3         0.410122     0.411169     0.178709    -0.001047
     122     H        3         0.418416     0.420043     0.161541    -0.001627
     123     H        3         0.422637     0.422579     0.154784     0.000058
     124     H        3         0.420275     0.420472     0.159253    -0.000197
     125     H        3         0.441383     0.441388     0.117229    -0.000005
     126     H        3         0.429448     0.429460     0.141092    -0.000013
     127     H        3         0.413558     0.413602     0.172840    -0.000044
     128     H        3         0.438521     0.439030     0.122449    -0.000509
     129     H        3         0.438071     0.439907     0.122022    -0.001836
     130     H        3         0.432253     0.433680     0.134066    -0.001427
     131     H        3         0.431662     0.431762     0.136576    -0.000101
     132     H        3         0.423591     0.423723     0.152685    -0.000132
     133     H        3         0.422605     0.422556     0.154839     0.000049
     134     H        3         0.426413     0.427768     0.145819    -0.001355
     135     H        3         0.419476     0.419472     0.161053     0.000004
     136     H        3         0.436569     0.436507     0.126924     0.000062
     137     H        3         0.431204     0.439080     0.129716    -0.007875
     138     H        3         0.421683     0.421641     0.156676     0.000042
     139     H        3         0.419550     0.419546     0.160903     0.000004
     140     H        3         0.411280     0.411260     0.177460     0.000021
     141     H        3         0.408346     0.409391     0.182263    -0.001045
     142     H        3         0.439963     0.441146     0.118891    -0.001184
     143     H        3         0.409306     0.409185     0.181508     0.000121
     144     H        3         0.431996     0.432010     0.135993    -0.000014
     145     H        3         0.438689     0.438715     0.122596    -0.000026
     146     H        3         0.436893     0.438840     0.124267    -0.001947
     147     H        3         0.408030     0.405683     0.186288     0.002347
     148     H        3         0.436743     0.432191     0.131066     0.004552
     149     H        3         0.407318     0.414314     0.178368    -0.006996
     150     H        3         0.410725     0.410798     0.178477    -0.000072
     151     H        3         0.437619     0.442076     0.120306    -0.004457
     152     H        3         0.424409     0.426127     0.149464    -0.001717
     153     H        3         0.419066     0.414952     0.165983     0.004114
     154     H        3         0.406920     0.413834     0.179246    -0.006914
     155     H        3         0.425943     0.423066     0.150991     0.002877
     156     H        3         0.420110     0.424061     0.155829    -0.003950
     157     H        3         0.415360     0.407773     0.176867     0.007587
     158     H        3         0.416556     0.416817     0.166627    -0.000261
     159     H        3         0.419157     0.417930     0.162913     0.001227
     160     H        3         0.410066     0.410342     0.179592    -0.000276
     161     H        3         0.413555     0.412727     0.173719     0.000828
     162     H        3         0.426354     0.426834     0.146812    -0.000479
     163     H        3         0.435372     0.438022     0.126607    -0.002650
     164     H        3         0.414502     0.413901     0.171597     0.000601
     165     H        3         0.409759     0.411008     0.179232    -0.001249
     166     H        3         0.429971     0.428155     0.141874     0.001817
     167     H        3         0.419516     0.417670     0.162814     0.001845
     168     H        3         0.438438     0.436781     0.124781     0.001657
     169     H        3         0.430505     0.429528     0.139967     0.000977
     170     H        3         0.438745     0.435193     0.126063     0.003552
     171     H        3         0.428007     0.428129     0.143864    -0.000121
     172     H        3         0.407272     0.403069     0.189660     0.004203
     173     H        3         0.421787     0.421798     0.156415    -0.000011
     174     H        3         0.439877     0.439891     0.120232    -0.000015
     175     H        3         0.408914     0.409227     0.181859    -0.000313
     176     H        3         0.434649     0.434676     0.130675    -0.000026
     177     H        3         0.430377     0.430460     0.139164    -0.000083
     178     H        3         0.420190     0.420431     0.159379    -0.000240
     179     H        3         0.422123     0.424379     0.153499    -0.002256
     180     H        3         0.425776     0.421759     0.152465     0.004016
     181     H        3         0.429778     0.429319     0.140903     0.000459
     182     H        3         0.427251     0.427264     0.145485    -0.000013
     183     H        3         0.425468     0.428464     0.146068    -0.002996
     184     H        3         0.414336     0.416619     0.169045    -0.002282
     185     H        3         0.427370     0.426337     0.146293     0.001033
     186     H        3         0.419050     0.419008     0.161941     0.000042
     187     H        3         0.437546     0.437962     0.124492    -0.000415
     188     H        3         0.438771     0.439012     0.122217    -0.000241
     189     O        4         3.415923     3.425831    -0.841754    -0.009908
     190     O        4         3.449173     3.406438    -0.855611     0.042735
     191     O        4         3.401428     3.453635    -0.855064    -0.052207
     192     O        4         3.153496     3.153390    -0.306885     0.000106
     193     O        4         3.385998     3.449797    -0.835795    -0.063798
     194     O        4         3.164495     3.164423    -0.328918     0.000072
     195     O        4         3.125706     3.125732    -0.251438    -0.000026
     196     O        4         3.434426     3.438914    -0.873339    -0.004488
     197     O        4         3.428596     3.432788    -0.861384    -0.004191
     198     O        4         3.443540     3.415413    -0.858953     0.028127
     199     O        4         3.437403     3.425169    -0.862572     0.012234
     200     O        4         3.446709     3.416772    -0.863481     0.029936
     201     O        4         3.450704     3.399104    -0.849808     0.051600
     202     O        4         3.137579     3.135567    -0.273146     0.002012
     203     O        4         3.330774     3.339681    -0.670455    -0.008906
     204     O        4         3.396336     3.457446    -0.853782    -0.061110
     205     O        4         3.322239     3.325732    -0.647971    -0.003493
     206     O        4         3.172357     3.172392    -0.344749    -0.000035
     207     O        4         3.161319     3.106306    -0.267625     0.055012
     208     O        4         3.407975     3.454244    -0.862219    -0.046269
     209     O        4         3.418796     3.424797    -0.843593    -0.006001
     210     O        4         3.370679     3.453755    -0.824433    -0.083076
     211     O        4         3.419101     3.445631    -0.864733    -0.026530
     212     O        4         3.163580     3.163208    -0.326787     0.000372
     213     O        4         3.415803     3.443866    -0.859669    -0.028063
     214     O        4         3.337891     3.359293    -0.697183    -0.021402
     215     O        4         3.145726     3.144408    -0.290134     0.001318
     216     O        4         3.327661     3.343561    -0.671222    -0.015901
     217     O        4         3.402758     3.454334    -0.857091    -0.051576
     218     O        4         3.385090     3.443652    -0.828742    -0.058562
     219     O        4         3.342038     3.349977    -0.692014    -0.007939
     220     O        4         3.455346     3.376945    -0.832291     0.078401
     221     O        4         3.128956     3.128977    -0.257934    -0.000021
     222     O        4         3.329175     3.346333    -0.675508    -0.017158
     223     O        4         3.342105     3.340358    -0.682463     0.001747
     224     O        4         3.143238     3.143196    -0.286434     0.000043
     225     O        4         3.159898     3.151873    -0.311770     0.008025
     226     O        4         3.180701     3.137379    -0.318081     0.043322
     227     O        4         3.149464     3.146453    -0.295917     0.003010
     228     O        4         3.416153     3.448697    -0.864850    -0.032544
     229     O        4         3.428676     3.415449    -0.844124     0.013227
     230     O        4         3.157304     3.157450    -0.314754    -0.000146
     231     O        4         3.430556     3.419187    -0.849742     0.011369
     232     O        4         3.449616     3.395098    -0.844714     0.054518
     233     O        4         3.129618     3.130038    -0.259657    -0.000420
     234     O        4         3.189820     3.093550    -0.283370     0.096271
     235     O        4         3.430370     3.441198    -0.871567    -0.010828
     236     O        4         3.398763     3.447058    -0.845821    -0.048295
     237     O        4         3.427653     3.409049    -0.836702     0.018604
     238     O        4         3.432488     3.422540    -0.855028     0.009948
     239     O        4         3.141540     3.137735    -0.279275     0.003805
     240     O        4         3.441585     3.409975    -0.851559     0.031610
     241     O        4         3.437305     3.417500    -0.854805     0.019805
     242     O        4         3.177823     3.177234    -0.355057     0.000589
     243     O        4         3.179378     3.067544    -0.246922     0.111835
     244     O        4         3.344924     3.316170    -0.661093     0.028754
     245     O        4         3.141201     3.140506    -0.281707     0.000696
     246     O        4         3.153480     3.149938    -0.303418     0.003541
     247     O        4         3.150130     3.178014    -0.328144    -0.027884
     248     O        4         3.169573     3.169536    -0.339109     0.000037
     249     O        4         3.122236     3.131757    -0.253993    -0.009521
     250     O        4         3.157048     3.155778    -0.312825     0.001270
     251     O        4         3.336957     3.308485    -0.645442     0.028472
     252     O        4         3.330360     3.157288    -0.487648     0.173072
     253     O        4         3.130336     3.130267    -0.260603     0.000069
     254     O        4         3.311731     3.279106    -0.590837     0.032625
     255     O        4         3.238506     3.162723    -0.401230     0.075783
     256     O        4         3.174104     3.190693    -0.364797    -0.016590
     257     O        4         3.207252     3.201930    -0.409182     0.005322
     258     O        4         3.136005     3.136160    -0.272166    -0.000155
     259     O        4         3.139401     3.127342    -0.266743     0.012059
     260     O        4         3.137214     3.135319    -0.272533     0.001894
     261     O        4         3.136171     3.135541    -0.271712     0.000630
     262     O        4         3.134800     3.133794    -0.268594     0.001006
     263     O        4         3.172592     3.147671    -0.320263     0.024921
     264     O        4         3.177088     3.081992    -0.259080     0.095096
     265     O        4         3.133746     3.128080    -0.261826     0.005666
     266     O        4         3.130722     3.128528    -0.259250     0.002195
     267     O        4         3.128713     3.128416    -0.257129     0.000298
     268     O        4         3.149695     3.148741    -0.298436     0.000955
     269     O        4         3.146607     3.146318    -0.292925     0.000288
     270     O        4         3.169332     3.164373    -0.333705     0.004959
     271     O        4         3.129782     3.130119    -0.259901    -0.000337
     272     O        4         3.162787     3.157540    -0.320327     0.005246
     273     O        4         3.335846     3.353074    -0.688919    -0.017228
     274     O        4         3.142651     3.119397    -0.262048     0.023254
     275     O        4         3.187344     3.176788    -0.364131     0.010556
     276     O        4         3.314787     3.331166    -0.645953    -0.016379
     277     O        4         3.336820     3.302889    -0.639709     0.033930
     278     O        4         3.151704     3.072111    -0.223814     0.079593
     279     O        4         3.155780     3.154524    -0.310304     0.001256
     280     O        4         3.352298     3.281571    -0.633870     0.070727
     281     O        4         3.130764     3.130650    -0.261414     0.000114
     282     O        4         3.331079     3.275262    -0.606341     0.055818
     283     O        4         3.157415     3.153211    -0.310626     0.004204
     284     O        4         3.173500     3.124574    -0.298073     0.048926
     285     O        4         3.275172     3.319749    -0.594921    -0.044577
     286     O        4         3.165223     3.165269    -0.330492    -0.000046
     287     O        4         3.125599     3.161016    -0.286615    -0.035417
     288     O        4         3.170053     3.170215    -0.340269    -0.000162
     289     O        4         3.143210     3.143472    -0.286682    -0.000262
     290     O        4         3.148029     3.169306    -0.317334    -0.021277
     291     O        4         3.142560     3.140278    -0.282839     0.002282
     292     O        4         3.174382     3.167003    -0.341384     0.007379
     293     O        4         3.160291     3.158944    -0.319235     0.001346
     294     O        4         3.117710     3.087823    -0.205533     0.029887
     295     O        4         3.329704     3.279460    -0.609163     0.050244
     296     O        4         3.132458     3.132406    -0.264864     0.000051
     297     O        4         3.175232     3.153031    -0.328263     0.022201
     298     O        4         3.146237     3.146225    -0.292462     0.000013
     299     O        4         3.139241     3.139086    -0.278326     0.000155
     300     O        4         3.271540     3.332417    -0.603957    -0.060876
     301     O        4         3.268938     3.313326    -0.582263    -0.044388
     302     O        4         3.456352     3.397309    -0.853661     0.059043
 # Total charge and spin      756.000000   756.000000     0.000000     0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Co     1      17.000   10.105   7.509            2.596     -0.614
      2       Co     1      17.000   10.080   7.469            2.611     -0.549
      3       Co     1      17.000   10.150   7.555            2.596     -0.705
      4       Co     1      17.000   10.115   7.515            2.600     -0.631
      5       Co     1      17.000   10.279   7.670            2.608     -0.949
      6       Co     1      17.000   10.255   7.648            2.606     -0.903
      7       Co     1      17.000   10.372   7.779            2.592     -1.151
      8       Co     1      17.000   10.114   7.517            2.597     -0.631
      9       Co     1      17.000   10.118   7.520            2.598     -0.637
     10       Co     1      17.000    9.925   7.742            2.183     -0.667
     11       Co     1      17.000   10.160   7.573            2.587     -0.733
     12       Co     1      17.000   10.134   7.534            2.599     -0.668
     13       Co     1      17.000   10.088   7.567            2.521     -0.654
     14       Co     1      17.000   10.098   7.520            2.578     -0.619
     15       Co     1      17.000   10.146   7.558            2.587     -0.704
     16       Co     1      17.000   10.165   7.631            2.534     -0.796
     17       Co     1      17.000   10.329   7.709            2.620     -1.039
     18       Co     1      17.000   10.351   7.724            2.628     -1.075
     19       Co     1      17.000   10.310   7.683            2.627     -0.993
     20       Co     1      17.000   10.288   7.674            2.614     -0.961
     21       Co     2      17.000    7.501  10.089           -2.588     -0.590
     22       Co     2      17.000    7.495  10.103           -2.608     -0.598
     23       Co     2      17.000    7.492  10.085           -2.592     -0.577
     24       Co     2      17.000    7.671  10.295           -2.624     -0.966
     25       Co     2      17.000    7.583  10.238           -2.654     -0.821
     26       Co     2      17.000    7.523  10.102           -2.579     -0.625
     27       Co     2      17.000    7.542  10.127           -2.585     -0.669
     28       Co     2      17.000    7.542  10.127           -2.585     -0.670
     29       Co     2      17.000    7.708  10.332           -2.624     -1.040
     30       Co     2      17.000    7.705  10.324           -2.618     -1.029
     31       Co     2      17.000    7.548  10.135           -2.587     -0.683
     32       Co     2      17.000    7.496  10.105           -2.609     -0.601
     33       Co     2      17.000    7.710  10.344           -2.635     -1.054
     34       Co     2      17.000    7.505  10.116           -2.611     -0.621
     35       Co     2      17.000    7.541  10.142           -2.601     -0.683
     36       Co     2      17.000    7.705  10.339           -2.634     -1.043
     37       Co     2      17.000    7.429  10.063           -2.635     -0.492
     38       Co     2      17.000    7.721  10.333           -2.612     -1.054
     39       Co     2      17.000    7.565  10.161           -2.596     -0.726
     40       Co     2      17.000    7.666  10.293           -2.626     -0.959
     41       H      3       1.000    0.208   0.208            0.000      0.583
     42       H      3       1.000    0.207   0.207           -0.000      0.585
     43       H      3       1.000    0.208   0.208           -0.000      0.584
     44       H      3       1.000    0.210   0.210            0.000      0.580
     45       H      3       1.000    0.211   0.211            0.000      0.578
     46       H      3       1.000    0.205   0.205           -0.000      0.590
     47       H      3       1.000    0.205   0.205           -0.000      0.589
     48       H      3       1.000    0.209   0.209            0.000      0.582
     49       H      3       1.000    0.217   0.217           -0.000      0.567
     50       H      3       1.000    0.207   0.207           -0.000      0.587
     51       H      3       1.000    0.209   0.209           -0.000      0.582
     52       H      3       1.000    0.214   0.214           -0.000      0.572
     53       H      3       1.000    0.206   0.206           -0.000      0.588
     54       H      3       1.000    0.207   0.207            0.000      0.586
     55       H      3       1.000    0.217   0.218           -0.000      0.565
     56       H      3       1.000    0.214   0.214            0.000      0.571
     57       H      3       1.000    0.217   0.217            0.000      0.565
     58       H      3       1.000    0.211   0.212           -0.000      0.577
     59       H      3       1.000    0.214   0.214           -0.000      0.573
     60       H      3       1.000    0.201   0.201           -0.000      0.599
     61       H      3       1.000    0.202   0.202           -0.000      0.596
     62       H      3       1.000    0.215   0.215           -0.000      0.569
     63       H      3       1.000    0.209   0.209            0.000      0.583
     64       H      3       1.000    0.209   0.209           -0.000      0.583
     65       H      3       1.000    0.210   0.210            0.000      0.579
     66       H      3       1.000    0.214   0.214           -0.000      0.571
     67       H      3       1.000    0.199   0.199           -0.000      0.602
     68       H      3       1.000    0.215   0.215            0.000      0.570
     69       H      3       1.000    0.217   0.217           -0.000      0.565
     70       H      3       1.000    0.212   0.212           -0.000      0.577
     71       H      3       1.000    0.204   0.204           -0.001      0.592
     72       H      3       1.000    0.216   0.216           -0.000      0.568
     73       H      3       1.000    0.211   0.211           -0.000      0.577
     74       H      3       1.000    0.217   0.217            0.000      0.565
     75       H      3       1.000    0.206   0.206            0.000      0.587
     76       H      3       1.000    0.210   0.210            0.000      0.580
     77       H      3       1.000    0.210   0.210            0.000      0.580
     78       H      3       1.000    0.195   0.195           -0.000      0.610
     79       H      3       1.000    0.205   0.206           -0.001      0.589
     80       H      3       1.000    0.210   0.210           -0.000      0.581
     81       H      3       1.000    0.192   0.193           -0.001      0.615
     82       H      3       1.000    0.210   0.211           -0.000      0.579
     83       H      3       1.000    0.214   0.214            0.000      0.571
     84       H      3       1.000    0.210   0.210           -0.000      0.580
     85       H      3       1.000    0.209   0.209           -0.000      0.583
     86       H      3       1.000    0.207   0.207           -0.000      0.585
     87       H      3       1.000    0.219   0.220           -0.001      0.560
     88       H      3       1.000    0.209   0.209           -0.000      0.582
     89       H      3       1.000    0.204   0.204           -0.000      0.591
     90       H      3       1.000    0.210   0.210           -0.000      0.580
     91       H      3       1.000    0.202   0.202           -0.000      0.595
     92       H      3       1.000    0.210   0.210           -0.000      0.579
     93       H      3       1.000    0.203   0.203            0.000      0.593
     94       H      3       1.000    0.204   0.205           -0.000      0.591
     95       H      3       1.000    0.203   0.203           -0.000      0.594
     96       H      3       1.000    0.206   0.206            0.000      0.587
     97       H      3       1.000    0.213   0.213           -0.000      0.574
     98       H      3       1.000    0.213   0.213            0.000      0.574
     99       H      3       1.000    0.211   0.211           -0.000      0.579
    100       H      3       1.000    0.208   0.209           -0.001      0.582
    101       H      3       1.000    0.206   0.207           -0.000      0.587
    102       H      3       1.000    0.211   0.211           -0.000      0.578
    103       H      3       1.000    0.211   0.211           -0.000      0.578
    104       H      3       1.000    0.216   0.216           -0.000      0.569
    105       H      3       1.000    0.213   0.213           -0.000      0.574
    106       H      3       1.000    0.206   0.206           -0.000      0.588
    107       H      3       1.000    0.215   0.215           -0.000      0.570
    108       H      3       1.000    0.218   0.221           -0.002      0.561
    109       H      3       1.000    0.207   0.207            0.000      0.586
    110       H      3       1.000    0.197   0.198           -0.001      0.604
    111       H      3       1.000    0.215   0.215           -0.000      0.571
    112       H      3       1.000    0.212   0.212           -0.000      0.576
    113       H      3       1.000    0.200   0.200           -0.000      0.599
    114       H      3       1.000    0.207   0.207            0.000      0.586
    115       H      3       1.000    0.213   0.213           -0.000      0.573
    116       H      3       1.000    0.204   0.204           -0.000      0.593
    117       H      3       1.000    0.205   0.205           -0.000      0.591
    118       H      3       1.000    0.214   0.214           -0.000      0.573
    119       H      3       1.000    0.204   0.204            0.000      0.592
    120       H      3       1.000    0.212   0.212            0.000      0.576
    121       H      3       1.000    0.208   0.209           -0.000      0.583
    122       H      3       1.000    0.206   0.206           -0.000      0.588
    123       H      3       1.000    0.206   0.206            0.000      0.589
    124       H      3       1.000    0.208   0.208           -0.000      0.584
    125       H      3       1.000    0.224   0.224            0.000      0.552
    126       H      3       1.000    0.210   0.210           -0.000      0.581
    127       H      3       1.000    0.204   0.204            0.000      0.591
    128       H      3       1.000    0.219   0.219           -0.000      0.561
    129       H      3       1.000    0.214   0.214           -0.000      0.572
    130       H      3       1.000    0.217   0.218           -0.000      0.565
    131       H      3       1.000    0.208   0.208           -0.000      0.584
    132       H      3       1.000    0.207   0.207           -0.000      0.585
    133       H      3       1.000    0.211   0.211            0.000      0.577
    134       H      3       1.000    0.203   0.204           -0.000      0.593
    135       H      3       1.000    0.207   0.207            0.000      0.587
    136       H      3       1.000    0.211   0.211            0.000      0.578
    137       H      3       1.000    0.211   0.215           -0.004      0.573
    138       H      3       1.000    0.206   0.206            0.000      0.588
    139       H      3       1.000    0.207   0.207           -0.000      0.586
    140       H      3       1.000    0.202   0.202            0.000      0.596
    141       H      3       1.000    0.198   0.198           -0.000      0.603
    142       H      3       1.000    0.222   0.222           -0.000      0.556
    143       H      3       1.000    0.205   0.205            0.000      0.590
    144       H      3       1.000    0.216   0.216            0.000      0.568
    145       H      3       1.000    0.213   0.213           -0.000      0.574
    146       H      3       1.000    0.206   0.207           -0.001      0.587
    147       H      3       1.000    0.203   0.202            0.001      0.594
    148       H      3       1.000    0.220   0.218            0.002      0.561
    149       H      3       1.000    0.197   0.200           -0.003      0.604
    150       H      3       1.000    0.205   0.205           -0.000      0.590
    151       H      3       1.000    0.192   0.194           -0.002      0.614
    152       H      3       1.000    0.212   0.213           -0.001      0.575
    153       H      3       1.000    0.197   0.195            0.002      0.608
    154       H      3       1.000    0.196   0.200           -0.003      0.604
    155       H      3       1.000    0.202   0.200            0.002      0.598
    156       H      3       1.000    0.207   0.208           -0.001      0.585
    157       H      3       1.000    0.208   0.204            0.004      0.587
    158       H      3       1.000    0.204   0.204           -0.000      0.592
    159       H      3       1.000    0.209   0.208            0.000      0.583
    160       H      3       1.000    0.200   0.200            0.000      0.600
    161       H      3       1.000    0.205   0.205            0.000      0.590
    162       H      3       1.000    0.202   0.202           -0.000      0.597
    163       H      3       1.000    0.212   0.212           -0.001      0.576
    164       H      3       1.000    0.196   0.195            0.001      0.609
    165       H      3       1.000    0.195   0.195           -0.001      0.610
    166       H      3       1.000    0.203   0.202            0.001      0.595
    167       H      3       1.000    0.197   0.196            0.001      0.606
    168       H      3       1.000    0.212   0.212            0.000      0.576
    169       H      3       1.000    0.205   0.205           -0.000      0.589
    170       H      3       1.000    0.220   0.218            0.002      0.563
    171       H      3       1.000    0.200   0.200            0.000      0.601
    172       H      3       1.000    0.197   0.194            0.003      0.609
    173       H      3       1.000    0.214   0.214            0.000      0.573
    174       H      3       1.000    0.210   0.210            0.000      0.580
    175       H      3       1.000    0.205   0.205           -0.000      0.591
    176       H      3       1.000    0.207   0.207            0.000      0.587
    177       H      3       1.000    0.216   0.216           -0.000      0.567
    178       H      3       1.000    0.202   0.202            0.000      0.597
    179       H      3       1.000    0.204   0.204           -0.000      0.592
    180       H      3       1.000    0.191   0.188            0.002      0.621
    181       H      3       1.000    0.216   0.215            0.000      0.569
    182       H      3       1.000    0.213   0.213            0.000      0.574
    183       H      3       1.000    0.212   0.213           -0.000      0.575
    184       H      3       1.000    0.195   0.197           -0.002      0.609
    185       H      3       1.000    0.211   0.210            0.000      0.579
    186       H      3       1.000    0.204   0.204            0.000      0.593
    187       H      3       1.000    0.210   0.210           -0.000      0.580
    188       H      3       1.000    0.215   0.215           -0.000      0.569
    189       O      4       6.000    2.667   2.683           -0.016      0.650
    190       O      4       6.000    2.692   2.652            0.041      0.656
    191       O      4       6.000    2.651   2.700           -0.049      0.649
    192       O      4       6.000    3.588   3.587            0.000     -1.175
    193       O      4       6.000    2.628   2.699           -0.071      0.674
    194       O      4       6.000    3.579   3.579            0.000     -1.158
    195       O      4       6.000    3.576   3.577           -0.000     -1.153
    196       O      4       6.000    2.718   2.716            0.002      0.566
    197       O      4       6.000    2.689   2.688            0.000      0.623
    198       O      4       6.000    2.689   2.661            0.028      0.650
    199       O      4       6.000    2.711   2.704            0.008      0.585
    200       O      4       6.000    2.692   2.663            0.030      0.645
    201       O      4       6.000    2.750   2.701            0.049      0.549
    202       O      4       6.000    3.574   3.572            0.002     -1.147
    203       O      4       6.000    2.911   2.911            0.000      0.178
    204       O      4       6.000    2.644   2.695           -0.051      0.661
    205       O      4       6.000    2.833   2.849           -0.016      0.318
    206       O      4       6.000    3.593   3.593           -0.000     -1.186
    207       O      4       6.000    3.572   3.519            0.053     -1.092
    208       O      4       6.000    2.653   2.696           -0.042      0.651
    209       O      4       6.000    2.631   2.640           -0.009      0.729
    210       O      4       6.000    2.621   2.686           -0.066      0.693
    211       O      4       6.000    2.667   2.691           -0.024      0.642
    212       O      4       6.000    3.605   3.604            0.000     -1.209
    213       O      4       6.000    2.670   2.697           -0.028      0.633
    214       O      4       6.000    2.862   2.880           -0.018      0.258
    215       O      4       6.000    3.577   3.576            0.001     -1.153
    216       O      4       6.000    2.839   2.869           -0.030      0.293
    217       O      4       6.000    2.672   2.717           -0.045      0.611
    218       O      4       6.000    2.692   2.751           -0.059      0.557
    219       O      4       6.000    2.854   2.849            0.005      0.298
    220       O      4       6.000    2.686   2.602            0.084      0.711
    221       O      4       6.000    3.573   3.573            0.000     -1.146
    222       O      4       6.000    2.817   2.849           -0.032      0.334
    223       O      4       6.000    2.842   2.853           -0.011      0.305
    224       O      4       6.000    3.581   3.581           -0.000     -1.161
    225       O      4       6.000    3.595   3.588            0.008     -1.183
    226       O      4       6.000    3.600   3.559            0.042     -1.159
    227       O      4       6.000    3.580   3.578            0.003     -1.158
    228       O      4       6.000    2.673   2.705           -0.032      0.622
    229       O      4       6.000    2.666   2.652            0.013      0.682
    230       O      4       6.000    3.579   3.579           -0.000     -1.158
    231       O      4       6.000    2.661   2.649            0.013      0.690
    232       O      4       6.000    2.700   2.644            0.056      0.656
    233       O      4       6.000    3.580   3.581           -0.001     -1.161
    234       O      4       6.000    3.601   3.508            0.093     -1.110
    235       O      4       6.000    2.649   2.664           -0.015      0.688
    236       O      4       6.000    2.629   2.672           -0.044      0.699
    237       O      4       6.000    2.659   2.637            0.022      0.704
    238       O      4       6.000    2.725   2.720            0.005      0.555
    239       O      4       6.000    3.570   3.566            0.003     -1.136
    240       O      4       6.000    2.713   2.688            0.025      0.598
    241       O      4       6.000    2.683   2.663            0.020      0.654
    242       O      4       6.000    3.583   3.582            0.001     -1.165
    243       O      4       6.000    3.584   3.477            0.107     -1.061
    244       O      4       6.000    2.849   2.818            0.032      0.333
    245       O      4       6.000    3.559   3.558            0.001     -1.118
    246       O      4       6.000    3.585   3.582            0.003     -1.166
    247       O      4       6.000    3.299   3.341           -0.042     -0.641
    248       O      4       6.000    3.585   3.585            0.000     -1.171
    249       O      4       6.000    3.381   3.398           -0.017     -0.779
    250       O      4       6.000    3.592   3.591            0.001     -1.183
    251       O      4       6.000    3.366   3.332            0.034     -0.699
    252       O      4       6.000    3.700   3.534            0.165     -1.234
    253       O      4       6.000    3.584   3.584            0.000     -1.167
    254       O      4       6.000    3.392   3.345            0.046     -0.737
    255       O      4       6.000    3.635   3.563            0.072     -1.198
    256       O      4       6.000    3.308   3.335           -0.027     -0.643
    257       O      4       6.000    3.604   3.599            0.006     -1.203
    258       O      4       6.000    3.580   3.580           -0.000     -1.161
    259       O      4       6.000    3.575   3.564            0.012     -1.139
    260       O      4       6.000    3.575   3.574            0.002     -1.149
    261       O      4       6.000    3.577   3.577            0.001     -1.154
    262       O      4       6.000    3.588   3.586            0.002     -1.175
    263       O      4       6.000    3.588   3.564            0.024     -1.152
    264       O      4       6.000    3.593   3.502            0.091     -1.095
    265       O      4       6.000    3.574   3.568            0.006     -1.142
    266       O      4       6.000    3.566   3.564            0.002     -1.130
    267       O      4       6.000    3.579   3.579            0.000     -1.158
    268       O      4       6.000    3.584   3.583            0.001     -1.167
    269       O      4       6.000    3.581   3.581            0.000     -1.162
    270       O      4       6.000    3.587   3.583            0.005     -1.170
    271       O      4       6.000    3.576   3.576           -0.001     -1.152
    272       O      4       6.000    3.585   3.580            0.005     -1.166
    273       O      4       6.000    2.807   2.810           -0.004      0.383
    274       O      4       6.000    3.575   3.553            0.022     -1.129
    275       O      4       6.000    3.601   3.591            0.010     -1.192
    276       O      4       6.000    2.828   2.854           -0.025      0.318
    277       O      4       6.000    3.343   3.295            0.048     -0.638
    278       O      4       6.000    3.576   3.499            0.077     -1.075
    279       O      4       6.000    3.581   3.580            0.001     -1.160
    280       O      4       6.000    3.383   3.305            0.078     -0.688
    281       O      4       6.000    3.575   3.575            0.000     -1.149
    282       O      4       6.000    3.338   3.272            0.066     -0.611
    283       O      4       6.000    3.581   3.577            0.004     -1.157
    284       O      4       6.000    3.579   3.532            0.047     -1.110
    285       O      4       6.000    3.300   3.360           -0.060     -0.661
    286       O      4       6.000    3.573   3.573           -0.000     -1.145
    287       O      4       6.000    3.269   3.320           -0.051     -0.589
    288       O      4       6.000    3.601   3.601           -0.001     -1.202
    289       O      4       6.000    3.572   3.573           -0.001     -1.145
    290       O      4       6.000    3.336   3.366           -0.030     -0.702
    291       O      4       6.000    3.586   3.584            0.002     -1.171
    292       O      4       6.000    3.392   3.377            0.016     -0.769
    293       O      4       6.000    3.578   3.577            0.001     -1.155
    294       O      4       6.000    3.561   3.533            0.028     -1.094
    295       O      4       6.000    3.380   3.317            0.064     -0.697
    296       O      4       6.000    3.578   3.578            0.000     -1.156
    297       O      4       6.000    3.324   3.287            0.038     -0.611
    298       O      4       6.000    3.576   3.576            0.000     -1.153
    299       O      4       6.000    3.574   3.574            0.000     -1.148
    300       O      4       6.000    3.260   3.332           -0.071     -0.592
    301       O      4       6.000    3.274   3.337           -0.063     -0.611
    302       O      4       6.000    2.688   2.634            0.054      0.678

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -7732.736668957968504


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Co         -0.00253224    -0.01729949     0.00469761
      2      1      Co          0.01501156     0.02704968    -0.00724165
      3      1      Co         -0.00525309     0.00693498    -0.01157239
      4      1      Co         -0.00766700    -0.00120708    -0.01787909
      5      1      Co          0.01673233    -0.01686066    -0.00821137
      6      1      Co         -0.00169472    -0.01473511    -0.00108033
      7      1      Co         -0.01729848    -0.00178605    -0.01893845
      8      1      Co         -0.00751346    -0.01180685    -0.00930447
      9      1      Co          0.01631493    -0.00576469     0.00409977
     10      1      Co         -0.00648064     0.03301067     0.00491440
     11      1      Co          0.01867518    -0.01915145     0.01110466
     12      1      Co         -0.00862472    -0.00067447     0.01985125
     13      1      Co          0.00602219     0.00238286     0.01408627
     14      1      Co          0.01869307     0.00833340     0.02655220
     15      1      Co         -0.01124704     0.01832464     0.01233518
     16      1      Co         -0.00680252     0.00455874     0.01012557
     17      1      Co          0.01140972     0.02464271    -0.00390035
     18      1      Co          0.01222749    -0.04550047    -0.01347458
     19      1      Co         -0.00193240    -0.00335845    -0.00491645
     20      1      Co          0.01084482     0.01177250     0.02339705
     21      2      Co         -0.01962182     0.01130551    -0.03127788
     22      2      Co          0.03287977    -0.01141908    -0.01028263
     23      2      Co         -0.01302539     0.02469829    -0.00434035
     24      2      Co          0.00864564     0.01012241    -0.00260855
     25      2      Co         -0.01193084    -0.00533677    -0.01297870
     26      2      Co         -0.00908280     0.00804374    -0.00144771
     27      2      Co         -0.00873868    -0.00559841     0.00103212
     28      2      Co          0.01092748    -0.00866737     0.01056586
     29      2      Co          0.00245027     0.00982424     0.00959821
     30      2      Co          0.01737448     0.00571011     0.00928191
     31      2      Co          0.00764272     0.02023694    -0.00242386
     32      2      Co         -0.02637354    -0.00840302    -0.00874493
     33      2      Co          0.00595740     0.02056526    -0.00685040
     34      2      Co         -0.00203947    -0.00001109     0.02245820
     35      2      Co         -0.00819983    -0.00840044     0.03922842
     36      2      Co         -0.00664736    -0.00746713     0.02261359
     37      2      Co          0.01959505    -0.01562892    -0.00065352
     38      2      Co         -0.00429921    -0.00489333    -0.00046825
     39      2      Co         -0.00358128    -0.01466199     0.01952770
     40      2      Co         -0.00552247    -0.00145696    -0.00453037
     41      3      H           0.00990180    -0.00244931    -0.00960576
     42      3      H          -0.01326479    -0.01988425     0.03152439
     43      3      H           0.01619068    -0.00636821    -0.00539463
     44      3      H          -0.00474240     0.00786362    -0.00144270
     45      3      H           0.01885528     0.00173163     0.00561484
     46      3      H          -0.02456747    -0.02720537    -0.00756034
     47      3      H           0.00629634    -0.00551027    -0.00394255
     48      3      H           0.01277902     0.00411406    -0.02403676
     49      3      H           0.00348931     0.02138127     0.01070243
     50      3      H           0.00021784     0.00247899    -0.02260570
     51      3      H           0.00343369    -0.00792840     0.00409510
     52      3      H           0.01277293     0.01926978     0.01081972
     53      3      H           0.00702635     0.00369949     0.00298718
     54      3      H          -0.00371572    -0.00160073     0.00047415
     55      3      H           0.04266792    -0.00074968    -0.02132018
     56      3      H           0.01120135     0.02602579    -0.02368674
     57      3      H          -0.00662863     0.00541602    -0.00956762
     58      3      H           0.00740373    -0.00321157     0.01383177
     59      3      H          -0.00011175    -0.00113404     0.01020562
     60      3      H          -0.00053930    -0.02821237    -0.02479296
     61      3      H          -0.02617303     0.03015785    -0.00136233
     62      3      H           0.00294103     0.00384141    -0.00100508
     63      3      H          -0.00706470    -0.00594647    -0.00882089
     64      3      H           0.00831845     0.00097446    -0.01038181
     65      3      H          -0.01894431    -0.01732271     0.00880410
     66      3      H          -0.00152899    -0.00518136    -0.00058272
     67      3      H           0.02064232    -0.00732669    -0.00652685
     68      3      H          -0.00054783    -0.00614693    -0.00233993
     69      3      H           0.00097134    -0.01850865    -0.04411752
     70      3      H           0.01906257     0.01596815     0.01122117
     71      3      H          -0.03254802    -0.02353316     0.00082275
     72      3      H          -0.01300449    -0.00727330    -0.03123507
     73      3      H           0.00558389    -0.00144819    -0.00409450
     74      3      H          -0.00176196    -0.02459638     0.01272726
     75      3      H           0.01093748    -0.00685154    -0.00022774
     76      3      H          -0.00447544    -0.00108368     0.00106731
     77      3      H          -0.00687971    -0.01626111     0.01560931
     78      3      H           0.00546099    -0.02131210     0.01529886
     79      3      H           0.00339471    -0.00418519    -0.00303932
     80      3      H          -0.00098526    -0.00144794     0.00551800
     81      3      H          -0.00205072     0.01279086    -0.00058759
     82      3      H          -0.00479242     0.00650696    -0.02230550
     83      3      H           0.00336273     0.00593680    -0.00364104
     84      3      H          -0.01260624    -0.01446224    -0.02255322
     85      3      H           0.00064934    -0.01289485    -0.01071133
     86      3      H           0.01435487     0.01613074    -0.00038226
     87      3      H           0.00042125    -0.00540651    -0.00560438
     88      3      H          -0.01107112     0.00859729     0.01254107
     89      3      H          -0.01954007    -0.01001758    -0.00334840
     90      3      H          -0.00603286     0.00735077     0.00579078
     91      3      H          -0.00752581     0.00558798    -0.00555830
     92      3      H           0.00868496    -0.00250572     0.00102742
     93      3      H          -0.03585530     0.00636359     0.01834662
     94      3      H           0.01640722    -0.00134646     0.01541324
     95      3      H           0.01369794     0.00261364     0.00219649
     96      3      H          -0.01924626     0.01211911    -0.00043092
     97      3      H           0.01678840     0.00952999    -0.00007227
     98      3      H          -0.01299441    -0.01119801     0.01265562
     99      3      H           0.01686150    -0.01467996    -0.01545271
    100      3      H          -0.00421180    -0.00358006     0.01929737
    101      3      H          -0.00050138    -0.00969743    -0.00510925
    102      3      H           0.00624695    -0.02322161     0.00572404
    103      3      H          -0.00334498    -0.00535983    -0.00477910
    104      3      H          -0.01969758     0.04609842    -0.03149754
    105      3      H          -0.00067853    -0.00804704    -0.02081155
    106      3      H          -0.00825984     0.01372046    -0.00713526
    107      3      H          -0.00474678     0.00383830    -0.00245195
    108      3      H          -0.02199607    -0.02121380     0.00819378
    109      3      H           0.00117960     0.00118595    -0.00884241
    110      3      H          -0.00161636    -0.01476350     0.01025692
    111      3      H          -0.00558669    -0.00061073    -0.00824190
    112      3      H          -0.01015795    -0.00962663    -0.00935309
    113      3      H          -0.01413751     0.00656641     0.00722034
    114      3      H           0.01168817    -0.01543282    -0.03922575
    115      3      H           0.00453404     0.00729709    -0.00797568
    116      3      H          -0.02144985    -0.01566303    -0.00920316
    117      3      H          -0.00036181    -0.01241024     0.00914589
    118      3      H           0.00565524    -0.02012632    -0.00093420
    119      3      H           0.01724793     0.00009611    -0.00674196
    120      3      H           0.02894422    -0.01545054    -0.00127411
    121      3      H          -0.02162838     0.00580283     0.03409475
    122      3      H           0.00584968     0.01264888    -0.00748112
    123      3      H           0.01377252     0.01755779     0.00899214
    124      3      H          -0.00963806     0.00928956    -0.00229310
    125      3      H           0.04463164     0.01473191     0.03626000
    126      3      H          -0.00575254    -0.00489825    -0.00815697
    127      3      H           0.01696344     0.02169560    -0.01299557
    128      3      H          -0.02154547    -0.01549219    -0.02793336
    129      3      H          -0.01469897     0.00734720    -0.01471536
    130      3      H           0.00925315    -0.00370929     0.00799303
    131      3      H          -0.00576920     0.00101824     0.00678210
    132      3      H          -0.00963940     0.00668765     0.00736947
    133      3      H           0.00979919     0.00589446     0.00208173
    134      3      H           0.00502435     0.00295803    -0.00687277
    135      3      H          -0.02730397     0.02245080     0.01055775
    136      3      H           0.01476114    -0.00997931     0.02048308
    137      3      H           0.01059629     0.00284949    -0.00481124
    138      3      H           0.01836662    -0.01329696     0.00682448
    139      3      H           0.02577433    -0.00631160     0.02066115
    140      3      H           0.00073200     0.00029998    -0.00642173
    141      3      H          -0.02957908    -0.01295390     0.03191431
    142      3      H          -0.01659482     0.02861809     0.00406912
    143      3      H           0.01988173     0.00898177     0.00374692
    144      3      H           0.00274216     0.00639713     0.00148422
    145      3      H          -0.00430234     0.01055462    -0.00720339
    146      3      H          -0.02570965     0.02708365     0.00801947
    147      3      H          -0.02304159    -0.02229927     0.04015117
    148      3      H           0.00011446    -0.01758288    -0.00612352
    149      3      H          -0.01143717     0.00615047    -0.00556357
    150      3      H          -0.01105753     0.00872310     0.00967862
    151      3      H          -0.02043848    -0.00420424     0.01233650
    152      3      H           0.03255999     0.00250952     0.00517945
    153      3      H          -0.00871327    -0.00513291    -0.00283192
    154      3      H           0.00570929     0.00268655     0.01299320
    155      3      H          -0.01129142     0.00331004     0.00830362
    156      3      H          -0.00070168    -0.00145201    -0.03319475
    157      3      H           0.00485429    -0.00010105    -0.00228650
    158      3      H           0.01152509     0.00291819     0.00184239
    159      3      H           0.00525315    -0.01750493    -0.01034174
    160      3      H          -0.00288978     0.02250001     0.00503795
    161      3      H          -0.00215209    -0.00792551     0.01991979
    162      3      H          -0.00056319    -0.00125239     0.00425548
    163      3      H          -0.00705950    -0.00765989    -0.00847729
    164      3      H          -0.01216768    -0.01262714    -0.00557980
    165      3      H          -0.01045603    -0.00871801     0.00025546
    166      3      H          -0.03179380    -0.01221001    -0.01076120
    167      3      H          -0.02739202    -0.00602748    -0.00330088
    168      3      H          -0.00468979    -0.00036069    -0.00217065
    169      3      H           0.01116250     0.00410103     0.01037838
    170      3      H           0.01212095    -0.00319624     0.00923031
    171      3      H           0.00295051    -0.00403969     0.01248584
    172      3      H          -0.00772378    -0.00136249    -0.00623430
    173      3      H           0.00636106     0.01311078     0.00686322
    174      3      H          -0.00120826    -0.00888482    -0.00615486
    175      3      H           0.02383567     0.01540599     0.01095724
    176      3      H           0.01630437     0.00379028     0.01402373
    177      3      H           0.00810045    -0.04106643     0.01127456
    178      3      H          -0.00037737     0.00552596     0.00074901
    179      3      H          -0.00619872     0.01751858    -0.01737614
    180      3      H          -0.00028414    -0.00828024    -0.00729864
    181      3      H          -0.02752484    -0.03360106     0.01377108
    182      3      H           0.00050022     0.02231800     0.00208711
    183      3      H          -0.00169270    -0.01263510    -0.02441916
    184      3      H          -0.00324353    -0.00286133    -0.01012237
    185      3      H          -0.00524126    -0.00634161     0.01413744
    186      3      H           0.00900365     0.00841581     0.01131595
    187      3      H           0.01605980    -0.00856125     0.01252075
    188      3      H           0.00274338     0.04093076    -0.00717042
    189      4      O           0.00584248    -0.01094341     0.00204739
    190      4      O           0.01400925    -0.01562669     0.00506629
    191      4      O           0.00800058    -0.00055791     0.00193950
    192      4      O          -0.02481402     0.00104721    -0.01390144
    193      4      O          -0.01096177    -0.02039249    -0.01719086
    194      4      O           0.02029616    -0.02305092    -0.02541486
    195      4      O           0.02455323    -0.04462824     0.03337868
    196      4      O          -0.00256201    -0.00406773     0.01876627
    197      4      O          -0.02857169    -0.00024008    -0.00746753
    198      4      O          -0.00249520     0.00601782    -0.00173440
    199      4      O          -0.00751671    -0.00965849     0.00353078
    200      4      O           0.00122872    -0.00373586    -0.00993151
    201      4      O           0.01233847     0.00987750     0.00174761
    202      4      O          -0.01826670     0.01568131     0.00526521
    203      4      O          -0.00338307    -0.00003603    -0.00296685
    204      4      O           0.00001626     0.00546636     0.00943769
    205      4      O          -0.01334839     0.03090637     0.02097644
    206      4      O          -0.02063862     0.02593346    -0.01678014
    207      4      O           0.04749759    -0.01589544    -0.03412862
    208      4      O           0.01545301     0.00246284    -0.00362350
    209      4      O          -0.00744866    -0.00071865    -0.02818753
    210      4      O          -0.01046899    -0.01497048    -0.02052552
    211      4      O           0.00729559    -0.02119763    -0.01907835
    212      4      O          -0.01682069     0.00476627     0.00942936
    213      4      O           0.00290700     0.00184163    -0.01226737
    214      4      O           0.00026026     0.00986092     0.01388713
    215      4      O           0.00504420     0.00360391     0.00511415
    216      4      O           0.00565813    -0.00529009     0.01523851
    217      4      O           0.00836448     0.00014565    -0.02669649
    218      4      O           0.03564724     0.01402166    -0.01174832
    219      4      O          -0.00767681    -0.01802799    -0.00028497
    220      4      O           0.00247527     0.03007374     0.00406645
    221      4      O          -0.01865692     0.00612291     0.05646219
    222      4      O           0.00030914     0.00137349    -0.02071046
    223      4      O          -0.00878232    -0.00494465    -0.00958178
    224      4      O           0.01376415    -0.00453660     0.01325677
    225      4      O           0.02171290     0.00344966    -0.00277505
    226      4      O          -0.01621647    -0.01477164    -0.02579243
    227      4      O           0.01873622    -0.01408748     0.01371836
    228      4      O           0.01317948     0.01680001     0.00090541
    229      4      O          -0.01966020    -0.00520718     0.01690800
    230      4      O          -0.00305660    -0.02091599     0.00422258
    231      4      O          -0.00607968     0.02113013    -0.00746159
    232      4      O           0.01263875     0.00827979    -0.03085212
    233      4      O          -0.00159705     0.02224287     0.00863898
    234      4      O          -0.01037180     0.01003391     0.00405864
    235      4      O           0.00774338    -0.00050710     0.00653863
    236      4      O           0.00527520    -0.01685493    -0.01242135
    237      4      O          -0.00642402     0.00836196     0.00920043
    238      4      O           0.00908655    -0.01478975     0.01686143
    239      4      O          -0.00668607     0.02531603     0.00520236
    240      4      O          -0.02489891     0.00660009    -0.01460742
    241      4      O           0.00558256     0.00622900     0.02341296
    242      4      O           0.02143783     0.02788936     0.02815129
    243      4      O           0.00697224     0.01352515    -0.01504592
    244      4      O           0.01720195     0.01460498     0.00663962
    245      4      O          -0.01927510    -0.01416768    -0.00183913
    246      4      O           0.01430416    -0.00946332    -0.01625043
    247      4      O          -0.03152551     0.00131766    -0.00212503
    248      4      O           0.01614747    -0.02957435     0.00094918
    249      4      O           0.00336584     0.02077004    -0.02308615
    250      4      O           0.02871802    -0.00851733    -0.01164391
    251      4      O          -0.00196171     0.00314398     0.00561317
    252      4      O          -0.00227519     0.00259407     0.00352125
    253      4      O           0.00940204     0.02188255     0.01889564
    254      4      O           0.01320401     0.03017879     0.01240140
    255      4      O           0.00244671    -0.01343057     0.02104378
    256      4      O           0.01329445    -0.00197896    -0.03130432
    257      4      O           0.03392211    -0.01056987    -0.00136513
    258      4      O           0.00309931     0.01065055    -0.02005595
    259      4      O          -0.02512485    -0.03745340    -0.01314378
    260      4      O           0.00114231    -0.00839966    -0.00341490
    261      4      O          -0.00969794     0.02693256    -0.00565953
    262      4      O          -0.00184818     0.00259115    -0.02124987
    263      4      O           0.04645149     0.02444505     0.03624269
    264      4      O           0.01488065     0.00493782     0.03174662
    265      4      O          -0.01842251     0.00166116     0.03396547
    266      4      O          -0.00149900     0.00477739    -0.00687925
    267      4      O          -0.03855298     0.02014199    -0.01261282
    268      4      O           0.01786292     0.02626644    -0.01798304
    269      4      O          -0.00606858    -0.00453775    -0.01593281
    270      4      O          -0.01593339     0.03928789     0.03260540
    271      4      O          -0.00993040    -0.00819724    -0.00130933
    272      4      O          -0.01127885     0.01329253     0.00289202
    273      4      O          -0.01122264    -0.00413409     0.00808468
    274      4      O          -0.00293042     0.00067618     0.01625624
    275      4      O          -0.03308162     0.01975026     0.00083609
    276      4      O          -0.00673295    -0.00416527     0.03240618
    277      4      O           0.02625295    -0.00446335    -0.00400527
    278      4      O           0.00498906    -0.00497735     0.00627920
    279      4      O           0.00605435    -0.01098633     0.04478090
    280      4      O          -0.04393655     0.00647278    -0.01855625
    281      4      O          -0.03524529    -0.01000268    -0.02961330
    282      4      O          -0.01351815     0.00227627    -0.01510827
    283      4      O          -0.00360998    -0.02491632    -0.00137728
    284      4      O           0.01616705    -0.01962516    -0.02409127
    285      4      O           0.02235450     0.02029086    -0.00374398
    286      4      O          -0.00936994     0.00255509    -0.00503078
    287      4      O           0.02845003    -0.04910555    -0.00165526
    288      4      O          -0.00888614    -0.01981707     0.00324502
    289      4      O          -0.01236918    -0.00603176     0.00053644
    290      4      O          -0.02043109     0.02688204    -0.01633257
    291      4      O           0.00702947     0.02197790    -0.01304925
    292      4      O           0.02194610     0.03370112     0.02496233
    293      4      O           0.01040769     0.03327564     0.03323423
    294      4      O          -0.04323008    -0.02279200     0.00818604
    295      4      O           0.01256980     0.00425951     0.00219291
    296      4      O          -0.00211759    -0.00358622     0.00838164
    297      4      O           0.05264928     0.03375743    -0.01951052
    298      4      O          -0.01453048    -0.02860749     0.01276105
    299      4      O           0.01040516    -0.00966207    -0.04712828
    300      4      O           0.00925034    -0.00726552     0.00173010
    301      4      O          -0.02085792    -0.00928752    -0.02239779
    302      4      O           0.00435095    -0.00260264     0.00684551
 SUM OF ATOMIC FORCES           0.00020675     0.00297920    -0.00161525     0.00339521

 STRESS TENSOR [GPa]

            X               Y               Z
  X       1.50089029     -0.17756394     -0.00501865
  Y      -0.17756394      2.54395579      0.23720409
  Z      -0.00501865      0.23720409      2.31374303

  1/3 Trace(stress tensor):   2.11952970E+00

  Det(stress tensor)      :   8.67729028E+00


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

          1.47005279      2.17642446      2.71211185

          0.98415701      0.12377295     -0.12694578
          0.17212067     -0.49519345      0.85156205
         -0.04253763      0.85992075      0.50865199

  ==============================================================================
   Stress Tensor Components (GPW/GAPW)
                                                1/3 Trace           Determinant
   Kinetic Energy Stress                       0.12296164           -0.00107828
   Basis Overlap Stress                        0.14364039            0.00024813
   ES + XC Stress                          -5695.42831124      ****************
   vdW correction (ff) Stress                  0.01588597            0.00000383
   Local Pseudopotential/Core Stress          -0.23034553           -0.00983305
   Nonlocal Pseudopotential Stress             0.73049852            0.26198928
   Exact Exchange Stress                      -0.00000000           -0.00000000
   Sum of Parts Stress                     -5694.64567025      ****************
   Total Stress                                1.36842002            2.33519885
  ==============================================================================

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    20 x    20 x   126             12902400       0.0%    100.0%      0.0%
 flops    20 x    20 x   134             20582400       0.0%    100.0%      0.0%
 flops    20 x    20 x   147             22579200       0.0%    100.0%      0.0%
 flops     5 x    20 x    20             37888000       0.0%    100.0%      0.0%
 flops    26 x    20 x    20             53248000       0.0%    100.0%      0.0%
 flops    13 x    20 x    20             75878400       0.0%    100.0%      0.0%
 flops    32 x    20 x   126            227082240       0.0%    100.0%      0.0%
 flops    20 x    32 x   126            247726080       0.0%    100.0%      0.0%
 flops    32 x    20 x   134            362250240       0.0%    100.0%      0.0%
 flops    20 x    32 x   134            395182080       0.0%    100.0%      0.0%
 flops    32 x    20 x   147            397393920       0.0%    100.0%      0.0%
 flops    20 x    32 x   147            433520640       0.0%    100.0%      0.0%
 flops     5 x    32 x    20            697139200       0.0%    100.0%      0.0%
 flops     5 x    20 x    32            697139200       0.0%    100.0%      0.0%
 flops    84 x    52 x    20            769117440       0.0%    100.0%      0.0%
 flops    26 x    32 x    20            979763200       0.0%    100.0%      0.0%
 flops    26 x    20 x    32            979763200       0.0%    100.0%      0.0%
 flops    13 x    32 x    20           1396162560       0.0%    100.0%      0.0%
 flops    13 x    20 x    32           1396162560       0.0%    100.0%      0.0%
 flops   402 x    52 x    20           4628981760       0.0%    100.0%      0.0%
 flops   405 x    52 x    20           4663526400       0.0%    100.0%      0.0%
 flops   410 x    52 x    20           4721100800       0.0%    100.0%      0.0%
 flops    96 x    52 x    20           6152939520       0.0%    100.0%      0.0%
 flops    32 x    32 x   126           9116319744       0.0%    100.0%      0.0%
 flops   412 x    52 x    20           9488261120       0.0%    100.0%      0.0%
 flops    84 x    64 x    20          10412666880       0.0%    100.0%      0.0%
 flops    84 x    52 x   126          13103161344       0.0%    100.0%      0.0%
 flops   402 x    52 x   126          13148448768       0.0%    100.0%      0.0%
 flops     5 x     5 x    20          13223328000       0.0%    100.0%      0.0%
 flops   405 x    52 x   126          13246571520       0.0%    100.0%      0.0%
 flops   410 x    52 x   126          13410109440       0.0%    100.0%      0.0%
 flops   407 x    52 x    20          14059668480       0.0%    100.0%      0.0%
 flops    32 x    32 x   134          14542700544       0.0%    100.0%      0.0%
 flops    32 x    32 x   147          15953559552       0.0%    100.0%      0.0%
 flops     5 x    26 x    20          16790467200       0.0%    100.0%      0.0%
 flops    26 x     5 x    20          16807148800       0.0%    100.0%      0.0%
 flops     5 x    13 x    20          21278628800       0.0%    100.0%      0.0%
 flops    13 x     5 x    20          21524682400       0.0%    100.0%      0.0%
 flops    84 x    52 x   134          23225180160       0.0%    100.0%      0.0%
 flops   402 x    52 x   134          23305451520       0.0%    100.0%      0.0%
 flops   405 x    52 x   134          23479372800       0.0%    100.0%      0.0%
 flops   410 x    52 x   134          23769241600       0.0%    100.0%      0.0%
 flops     5 x    32 x    32          26770145280       0.0%    100.0%      0.0%
 flops   412 x    52 x   126          26951049216       0.0%    100.0%      0.0%
 flops    84 x    52 x    32          28303521792       0.0%    100.0%      0.0%
 flops    84 x    52 x   147          30574043136       0.0%    100.0%      0.0%
 flops   402 x    52 x   147          30679713792       0.0%    100.0%      0.0%
 flops   405 x    52 x   147          30908666880       0.0%    100.0%      0.0%
 flops   410 x    52 x   147          31290255360       0.0%    100.0%      0.0%
 flops    13 x    26 x    20          35120309120       0.0%    100.0%      0.0%
 flops    26 x    13 x    20          35380542080       0.0%    100.0%      0.0%
 flops    26 x    26 x    20          36274700800       0.0%    100.0%      0.0%
 flops    26 x    32 x    32          37622906880       0.0%    100.0%      0.0%
 flops    13 x    13 x    20          38045766720       0.0%    100.0%      0.0%
 flops   407 x    52 x   126          39935960064       0.0%    100.0%      0.0%
 flops     5 x    20 x     5          40306500000       0.0%    100.0%      0.0%
 flops   412 x    52 x   134          47770378240       0.0%    100.0%      0.0%
 flops    26 x    20 x     5          51541620000       0.0%    100.0%      0.0%
 flops     5 x    20 x    26          51541620000       0.0%    100.0%      0.0%
 flops    13 x    32 x    32          53612642304       0.0%    100.0%      0.0%
 flops   402 x    64 x    20          62669291520       0.0%    100.0%      0.0%
 flops   412 x    52 x   147          62885781504       0.0%    100.0%      0.0%
 flops   405 x    64 x    20          63136972800       0.0%    100.0%      0.0%
 flops   410 x    64 x    20          63916441600       0.0%    100.0%      0.0%
 flops    13 x    20 x     5          65428857000       0.0%    100.0%      0.0%
 flops     5 x    20 x    13          65428857000       0.0%    100.0%      0.0%
 flops   407 x    52 x   134          70785960960       0.0%    100.0%      0.0%
 flops    96 x    64 x    20          83301335040       0.0%    100.0%      0.0%
 flops   407 x    52 x   147          93183906816       0.0%    100.0%      0.0%
 flops    96 x    52 x   126         104825290752       0.0%    100.0%      0.0%
 flops    26 x    20 x    13         108303312000       0.0%    100.0%      0.0%
 flops    13 x    20 x    26         108303312000       0.0%    100.0%      0.0%
 flops    26 x    20 x    26         109674240000       0.0%    100.0%      0.0%
 flops    13 x    20 x    13         113821297200       0.0%    100.0%      0.0%
 flops   412 x    64 x    20         128456458240       0.0%    100.0%      0.0%
 flops   402 x    52 x    32         170346528768       0.0%    100.0%      0.0%
 flops   405 x    52 x    32         171617771520       0.0%    100.0%      0.0%
 flops   410 x    52 x    32         173736509440       0.0%    100.0%      0.0%
 flops    84 x    64 x   126         177396645888       0.0%    100.0%      0.0%
 flops   402 x    64 x   126         178009767936       0.0%    100.0%      0.0%
 flops   405 x    64 x   126         179338199040       0.0%    100.0%      0.0%
 flops   410 x    64 x   126         181552250880       0.0%    100.0%      0.0%
 flops    96 x    52 x   134         185801441280       0.0%    100.0%      0.0%
 flops   407 x    64 x    20         190346280960       0.0%    100.0%      0.0%
 flops    96 x    52 x    32         226428174336       0.0%    100.0%      0.0%
 flops    96 x    52 x   147         244592345088       0.0%    100.0%      0.0%
 flops    84 x    64 x   134         314433208320       0.0%    100.0%      0.0%
 flops   402 x    64 x   134         315519959040       0.0%    100.0%      0.0%
 flops   405 x    64 x   134         317874585600       0.0%    100.0%      0.0%
 flops   410 x    64 x   134         321798963200       0.0%    100.0%      0.0%
 flops   412 x    52 x    32         349168009216       0.0%    100.0%      0.0%
 flops   412 x    64 x   126         364875743232       0.0%    100.0%      0.0%
 flops    84 x    64 x    32         383186141184       0.0%    100.0%      0.0%
 flops    84 x    64 x   147         413925507072       0.0%    100.0%      0.0%
 flops   402 x    64 x   147         415356125184       0.0%    100.0%      0.0%
 flops   405 x    64 x   147         418455797760       0.0%    100.0%      0.0%
 flops   410 x    64 x   147         423621918720       0.0%    100.0%      0.0%
 flops     5 x     5 x    32         486618470400       0.0%    100.0%      0.0%
 flops   407 x    52 x    32         517395800064       0.0%    100.0%      0.0%
 flops   407 x    64 x   126         540671459328       0.0%    100.0%      0.0%
 flops     5 x    26 x    32         617889192960       0.0%    100.0%      0.0%
 flops    26 x     5 x    32         618503075840       0.0%    100.0%      0.0%
 flops   412 x    64 x   134         646737428480       0.0%    100.0%      0.0%
 flops     5 x    13 x    32         783053539840       0.0%    100.0%      0.0%
 flops    13 x     5 x    32         792108312320       0.0%    100.0%      0.0%
 flops   412 x    64 x   147         851376734208       0.0%    100.0%      0.0%
 flops   407 x    64 x   134         958333009920       0.0%    100.0%      0.0%
 flops   407 x    64 x   147        1261566738432       0.0%    100.0%      0.0%
 flops    13 x    26 x    32        1292427375616       0.0%    100.0%      0.0%
 flops    26 x    13 x    32        1302003948544       0.0%    100.0%      0.0%
 flops    26 x    26 x    32        1334908989440       0.0%    100.0%      0.0%
 flops    13 x    13 x    32        1400084215296       0.0%    100.0%      0.0%
 flops    96 x    64 x   126        1419173167104       0.0%    100.0%      0.0%
 flops     5 x    32 x     5        1483279200000       0.0%    100.0%      0.0%
 flops    26 x    32 x     5        1896731616000       0.0%    100.0%      0.0%
 flops     5 x    32 x    26        1896731616000       0.0%    100.0%      0.0%
 flops   402 x    64 x    32        2306229927936       0.0%    100.0%      0.0%
 flops   405 x    64 x    32        2323440599040       0.0%    100.0%      0.0%
 flops   410 x    64 x    32        2352125050880       0.0%    100.0%      0.0%
 flops    13 x    32 x     5        2407781937600       0.0%    100.0%      0.0%
 flops     5 x    32 x    13        2407781937600       0.0%    100.0%      0.0%
 flops    96 x    64 x   134        2515465666560       0.0%    100.0%      0.0%
 flops    96 x    64 x    32        3065489129472       0.0%    100.0%      0.0%
 flops    96 x    64 x   147        3311404056576       0.0%    100.0%      0.0%
 flops    26 x    32 x    13        3985561881600       0.0%    100.0%      0.0%
 flops    13 x    32 x    26        3985561881600       0.0%    100.0%      0.0%
 flops    26 x    32 x    26        4036012032000       0.0%    100.0%      0.0%
 flops    13 x    32 x    13        4188623736960       0.0%    100.0%      0.0%
 flops   412 x    64 x    32        4727197663232       0.0%    100.0%      0.0%
 flops   407 x    64 x    32        7004743139328       0.0%    100.0%      0.0%
 flops inhomo. stacks              13847971430400     100.0%      0.0%      0.0%
 flops total                        90.998370E+12      15.2%     84.8%      0.0%
 flops max/rank                    991.438341E+09      15.0%     85.0%      0.0%
 matmuls inhomo. stacks                   4684800     100.0%      0.0%      0.0%
 matmuls total                         4736932320       0.1%     99.9%      0.0%
 number of processed stacks             125164096       3.7%     96.3%      0.0%
 average stack size                                     1.0      39.3       0.0
 marketing flops                   120.210120E+12
 -------------------------------------------------------------------------------
 # multiplications                          19037
 max memory usage/rank             369.250304E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                78584736
 MPI messages size (bytes):
  total size                         6.571959E+12
  min size                           0.000000E+00
  max size                         527.360000E+03
  average size                      83.628953E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              191232                        0
       128 < size <=     8192                5376                 42921984
      8192 < size <=    32768            29396544             540499309056
     32768 < size <=   131072            41880480            3681687667392
    131072 < size <=  4194304             7111104            2350634544544
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------

 *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***
 *** might lead to poor performance. Used ranks: 96 Suggested: 100 196   ***

 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group              680
 MP_Bcast              131                     12.
 MP_Allreduce        96794                     14.
 MP_Alltoall         60012                  26130.
 MP_Wait           1827552
 MP_ISend          1784598                  39828.
 MP_IRecv          1770398                  39814.
 MP_Memory         1585080
 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 353

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        2571518          cutoff [a.u.]          600.00
 count for grid        2:        2498530          cutoff [a.u.]          200.00
 count for grid        3:        1562219          cutoff [a.u.]           66.67
 count for grid        4:        1156713          cutoff [a.u.]           22.22
 total gridlevel count  :        7788980

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast            33248                  23220.
 MP_Allreduce        90340                   1242.
 MP_Sync                 4
 MP_Alltoall         26865                9070642.
 MP_SendRecv           380                   3470.
 MP_ISendRecv       456760                  52800.
 MP_Wait            974150
 MP_ISend           495734                 112980.
 MP_IRecv           495734                 113105.
 MP_Recv              1840                 835072.
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 7.1, the CP2K developers group (2019).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John
 Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for
 Linear Scaling Density Functional Theory.
 https://dx.doi.org/10.1002/9781118670712.ch8

 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 https://dx.doi.org/10.1016/j.parco.2014.03.012

 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WIREs Comput Mol Sci., 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 https://dx.doi.org/10.1002/wcms.1159

 Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
 Heinecke, A; Bungartz, H; Lederer, H. 
 Journal of Physics: Condensed Matter, 26 (21), (2014). 
 The ELPA library: scalable parallel eigenvalue solutions for
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 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.092    0.166 2019.026 2019.061
 qs_forces                            1  2.0    0.008    0.033 2017.981 2018.020
 qs_energies                          1  3.0    0.013    0.040 2014.008 2014.043
 scf_env_do_scf                       1  4.0    0.001    0.007 2010.851 2010.890
 scf_env_do_scf_inner_loop          800  5.0    0.034    0.159 1971.799 1971.913
 rebuild_ks_matrix                  801  7.0    0.003    0.006 1009.955 1010.318
 qs_ks_build_kohn_sham_matrix       801  8.0    0.087    0.101 1009.952 1010.313
 qs_ks_update_qs_env                816  6.0    0.005    0.006 1007.289 1007.650
 qs_rho_update_rho                  801  6.0    0.005    0.009  878.561  878.808
 calculate_rho_elec                1602  7.0  550.991  615.384  878.556  878.803
 pw_transfer                      21236 10.5    1.210    1.427  545.966  586.823
 fft_wrap_pw1pw2                  19634 11.5    0.212    0.264  541.342  582.636
 fft_wrap_pw1pw2_600              12422 12.9   35.341   42.417  512.794  553.207
 qs_vxc_create                      801  9.0    0.015    0.024  541.164  544.381
 fft3d_ps                         19634 13.5  200.662  224.648  431.731  503.149
 sum_up_and_integrate               401  9.0    0.874    1.016  424.695  424.741
 integrate_v_rspace                 802 10.0  281.172  307.771  423.819  424.289
 xc_rho_set_and_dset_create         801 11.0    5.004    5.502  372.303  389.140
 density_rs2pw                     1602  8.0    0.081    0.094  297.136  353.697
 xc_vxc_pw_create                   401 10.0    6.103    7.110  347.672  350.888
 mp_alltoall_z22v                 19634 15.5  184.021  332.642  184.021  332.642
 rs_pw_transfer                    9621 10.0    0.129    0.166  212.814  266.602
 xc_exc_calc                        400 10.0    0.499    0.547  193.477  193.481
 x_to_yz                           8413 15.2   27.370   36.384  131.582  176.953
 yz_to_x                           6413 14.1   14.536   19.261   93.566  171.443
 xc_functional_eval                 801 12.0    0.006    0.007  141.414  158.861
 pbe_lsd_eval                       801 13.0  141.408  158.855  141.408  158.855
 rs_pw_transfer_RS2PW_600          1604 10.0   27.225   34.160   99.458  155.855
 mp_waitany                      495734 12.0   95.444  145.938   95.444  145.938
 qs_scf_new_mos                     800  6.0    0.004    0.006  117.821  118.162
 qs_scf_loop_do_ot                  800  7.0    0.006    0.007  117.818  118.158
 potential_pw2rs                    802 11.0    0.109    0.125  113.364  113.939
 dbcsr_multiply_generic           19037 10.7    0.980    1.029  110.273  112.146
 ot_scf_mini                        800  8.0    0.025    0.030  106.208  106.881
 multiply_cannon                  19037 11.7    2.979    3.161   70.811   79.658
 mp_sum_d                         31066 11.6   17.380   68.438   17.380   68.438
 rs_distribute_matrix              2406  9.0    1.243    2.100   34.572   54.933
 mp_waitall_1                   2305968 13.6   44.793   54.794   44.793   54.794
 mp_alltoall_d11v                 12391 12.9   32.902   54.453   32.902   54.453
 pw_scatter_p                     10017 14.3   40.905   46.466   40.905   46.466
 rs_pw_transfer_PW2RS_600           805 13.0   24.735   28.075   43.848   46.334
 ot_mini                            800  9.0    0.008    0.014   43.907   44.192
 multiply_cannon_multrec         456888 12.7   29.184   40.419   29.256   40.493
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 3
 
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  **** **** ******  **  PROGRAM ENDED AT                 2021-07-01 18:20:32.755
 ***** ** ***  *** **   PROGRAM RAN ON                                   c53-018
 **    ****   ******    PROGRAM RAN BY                                  ybzhuang
 ***** **    ** ** **   PROGRAM PROCESS ID                                394775
  **** **  *******  **  PROGRAM STOPPED IN /data/ybzhuang/workdirs/CoO100-ml/wor
                                           kdirs/fp/52dbdd53-8307-41df-80be-dc25
                                           da11e058/task.000.000178
