
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-21
Date:   Sat Oct 21 22:53:51 2023
Arch:   x86_64
Pid:    304932
CWD:    /users/home/aes38/Rydberg/new/ethylene/pw/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 327317 (reduced to 163659)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 135*147*150 grid
  Fine grid: 270*294*300 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*294*300 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1220.72 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1220.72 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   135     0.1481
  2. axis:    no     0.000000   21.847084    0.000000   147     0.1486
  3. axis:    no     0.000000    0.000000   22.456465   150     0.1497

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1488

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 22:56:37   -22.536913  -0.11  -4.75c   +0.0000          13
iter:   2 22:58:08   -22.748266  -0.47  -4.52c   +0.0000          15
iter:   3 22:59:14   -22.720344  -0.11  -4.19c   +0.0000          11
iter:   4 23:00:21   -22.654699  +0.12  -4.39c   +0.0000          11
iter:   5 23:01:40   -22.704832  +0.14  -5.55c   +0.0000          13
iter:   6 23:02:53   -22.946595  -0.11  -4.16c   +0.0000          12
iter:   7 23:03:53   -23.179779  -0.48  -4.40c   +0.0000          10
iter:   8 23:05:18   -23.326160  -0.75  -3.92    +0.0000          14
iter:   9 23:06:19   -23.421797  -0.84  -3.80    +0.0000          10
iter:  10 23:07:31   -23.481551  -0.93  -3.55    +0.0000          12
iter:  11 23:10:03   -23.532719  -0.97  -3.24    +0.0000          25
iter:  12 23:11:33   -23.567523  -0.87  -4.61c   +0.0000          15
iter:  13 23:12:58   -23.585547  -0.67  -4.78c   +0.0000          14
iter:  14 23:13:59   -23.602939  -0.35  -2.18    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  15 23:15:31   -23.204603  -0.95  -4.20c   +0.0000           6
iter:  16 23:16:19   -23.358639  -1.20  -4.63c   +0.0000           8
iter:  17 23:17:26   -23.431509  -0.85  -4.74c   +0.0000          11
iter:  18 23:18:26   -23.521335  -1.70  -4.41c   +0.0000          10
iter:  19 23:19:39   -23.533460  -1.71  -2.64    +0.0000          12
iter:  20 23:21:16   -23.535995  -1.66  -3.61    -0.0000          16
iter:  21 23:22:59   -23.539015c -1.88  -3.85    -0.0000          17
iter:  22 23:23:59   -23.541023c -2.22  -4.23c   -0.0000          10
iter:  23 23:25:30   -23.541116c -2.14  -4.40c   -0.0000          15
iter:  24 23:26:18   -23.542123c -2.44  -4.03c   -0.0000           8
iter:  25 23:27:49   -23.541896c -2.16  -4.32c   -0.0000          15
iter:  26 23:28:50   -23.542728c -2.45  -3.89    -0.0000          10
iter:  27 23:30:20   -23.542553c -2.28  -3.80    -0.0000          15
iter:  28 23:31:21   -23.543259c -2.72  -3.97    -0.0000          10
iter:  29 23:32:34   -23.543059c -2.41  -4.51c   -0.0000          12
iter:  30 23:33:40   -23.543496c -2.98  -3.73    -0.0000          11
iter:  31 23:34:41   -23.543494c -2.76  -3.75    -0.0000          10
iter:  32 23:35:35   -23.543599c -3.26  -3.86    -0.0000           9
iter:  33 23:36:24   -23.543640c -3.20  -3.20    -0.0000           8
iter:  34 23:36:42   -23.543682c -3.22  -4.55c   -0.0000           3
iter:  35 23:38:00   -23.542437c -2.11  -4.02c   -0.0000          13
iter:  36 23:39:07   -23.543805c -2.54  -3.92    -0.0000          11
iter:  37 23:40:26   -23.542837c -2.23  -3.87    -0.0000          13
iter:  38 23:41:27   -23.544269c -3.81  -3.58    -0.0000          10
iter:  39 23:42:27   -23.544324c -3.73  -3.69    -0.0000          10
iter:  40 23:42:46   -23.544355c -3.74  -4.05c   -0.0000           3
iter:  41 23:43:58   -23.544194c -3.41  -4.08c   -0.0000          12
iter:  42 23:44:41   -23.543946c -2.80  -3.81    -0.0000           7
iter:  43 23:45:42   -23.544438c -3.64  -3.78    -0.0000          10
iter:  44 23:46:37   -23.544512c -4.51  -3.75    -0.0000           9
iter:  45 23:46:55   -23.544523c -4.68  -4.51c   -0.0000           3
iter:  46 23:47:50   -23.544510c -3.98  -3.89    -0.0000           9
iter:  47 23:48:44   -23.544534c -5.03  -4.14c   -0.0000           9
iter:  48 23:48:50   -23.544536c -5.28  -4.27c   -0.0000           1
iter:  49 23:49:51   -23.544473c -3.46  -3.46    -0.0000          10
iter:  50 23:50:52   -23.544535c -5.21  -3.97    -0.0000          10
iter:  51 23:50:58   -23.544537c -5.30  -4.44c   -0.0000           1
iter:  52 23:52:10   -23.544399c -3.15  -4.38c   -0.0000          12
iter:  53 23:53:05   -23.544536c -5.21  -3.98    -0.0000           9
iter:  54 23:53:23   -23.544537c -5.39  -4.34c   -0.0000           3
iter:  55 23:54:30   -23.544492c -3.60  -4.28c   -0.0000          11
iter:  56 23:55:13   -23.544536c -5.29  -4.02c   -0.0000           7
iter:  57 23:55:19   -23.544537c -5.36  -4.42c   -0.0000           1
iter:  58 23:56:19   -23.544266c -2.89  -4.00c   -0.0000          10
iter:  59 23:57:14   -23.544536c -5.28  -4.31c   -0.0000           9
iter:  60 23:57:20   -23.544538c -5.34  -4.30c   -0.0000           1
iter:  61 23:58:39   -23.543822c -2.54  -3.65    -0.0000          13
iter:  62 23:59:40   -23.544535c -5.15  -4.15c   -0.0000          10
iter:  63 23:59:46   -23.544538c -5.22  -4.21c   -0.0000           1
iter:  64 00:00:59   -23.542933c -2.30  -3.96    -0.0000          12
iter:  65 00:02:12   -23.544533c -4.68  -3.81    -0.0000          12
iter:  66 00:02:54   -23.544535c -5.04  -4.08c   -0.0000           7
iter:  67 00:03:06   -23.544538c -5.11  -4.28c   -0.0000           2
iter:  68 00:04:19   -23.544257c -2.92  -4.05c   -0.0000          12
iter:  69 00:05:26   -23.544535c -4.94  -4.23c   -0.0000          11
iter:  70 00:06:09   -23.544537c -6.28  -4.05c   -0.0000           7
iter:  71 00:06:15   -23.544537c -6.34  -4.72c   -0.0000           1
iter:  72 00:07:21   -23.544414c -3.29  -3.51    -0.0000          11
iter:  73 00:08:28   -23.544537c -6.07  -3.95    -0.0000          11
iter:  74 00:08:34   -23.544537c -6.11  -4.55c   -0.0000           1
iter:  75 00:09:47   -23.544432c -3.29  -4.92c   -0.0000          12
iter:  76 00:11:00   -23.544537c -6.05  -4.79c   -0.0000          12
iter:  77 00:11:06   -23.544537c -6.07  -4.66c   -0.0000           1
iter:  78 00:12:25   -23.480185  -1.27  -2.50    -0.0000          13
iter:  79 00:13:38   -23.544519  -4.08  -4.39c   -0.0000          12
iter:  80 00:14:50   -23.544361  -3.05  -2.96    -0.0000          12
iter:  81 00:15:51   -23.544536c -5.14  -4.08c   -0.0000          10
iter:  82 00:16:09   -23.544538c -5.30  -3.97    -0.0000           3
iter:  83 00:17:22   -23.544465c -3.41  -4.72c   -0.0000          12
iter:  84 00:18:35   -23.544536c -5.34  -4.68c   -0.0000          12
iter:  85 00:18:53   -23.544538c -5.47  -3.92    -0.0000           3
iter:  86 00:20:12   -23.543610c -2.41  -2.96    -0.0000          13
iter:  87 00:21:24   -23.544536c -5.15  -4.00    -0.0000          12
iter:  88 00:21:42   -23.544538c -5.29  -3.81    -0.0000           3
iter:  89 00:23:01   -23.543327c -2.39  -3.56    -0.0000          13
iter:  90 00:24:20   -23.544534c -4.78  -3.92    -0.0000          13
iter:  91 00:25:02   -23.544537c -5.71  -3.57    -0.0000           7
iter:  92 00:25:33   -23.544537c -5.92  -3.70    -0.0000           5
iter:  93 00:25:51   -23.544538c -6.23  -3.85    -0.0000           3
iter:  94 00:27:04   -23.530372  -1.69  -3.88    -0.0000          12
iter:  95 00:28:22   -23.544358  -3.09  -4.12c   -0.0000          13
iter:  96 00:29:05   -23.544344  -3.15  -4.28c   -0.0000           7
iter:  97 00:30:29   -23.543478c -2.34  -3.91    -0.0000          14
iter:  98 00:31:54   -23.544522c -4.15  -3.37    -0.0000          14
iter:  99 00:32:43   -23.544531c -4.67  -3.78    -0.0000           8
iter: 100 00:33:37   -23.544533c -5.12  -3.09    -0.0000           9
iter: 101 00:33:56   -23.544535c -5.21  -3.66    -0.0000           3
iter: 102 00:35:02   -23.544522c -4.16  -4.12c   -0.0000          11
iter: 103 00:35:57   -23.544538c -5.32  -3.69    -0.0000           9
iter: 104 00:36:51   -23.544536c -5.40  -3.91    -0.0000           9
iter: 105 00:37:10   -23.544537c -5.60  -3.62    -0.0000           3
iter: 106 00:38:04   -23.544530c -4.62  -3.21    -0.0000           9
iter: 107 00:38:47   -23.544538c -5.21  -3.93    -0.0000           7
iter: 108 00:39:41   -23.544517c -3.93  -3.67    -0.0000           9
iter: 109 00:40:54   -23.544536c -5.23  -4.07c   -0.0000          12
iter: 110 00:41:12   -23.544538c -5.46  -3.88    -0.0000           3
iter: 111 00:42:19   -23.544512c -3.86  -2.15    -0.0000          11
iter: 112 00:43:14   -23.544537c -5.17  -3.48    -0.0000           9
iter: 113 00:43:32   -23.544539c -5.38  -3.86    -0.0000           3
iter: 114 00:44:26   -23.544487c -3.54  -3.59    -0.0000           9
iter: 115 00:45:21   -23.544536c -4.97  -3.89    -0.0000           9
iter: 116 00:46:03   -23.544537c -6.08  -3.84    -0.0000           7
iter: 117 00:46:22   -23.544538c -6.46  -4.23c   -0.0000           3
iter: 118 00:47:04   -23.544535c -5.11  -3.85    -0.0000           7
iter: 119 00:47:28   -23.544537c -5.21  -4.67c   -0.0000           4
iter: 120 00:48:29   -23.544430c -3.24  -3.82    -0.0000          10
iter: 121 00:49:48   -23.544537c -6.86  -4.09c   -0.0000          13
iter: 122 00:50:00   -23.544537c -6.96  -4.88c   -0.0000           2
iter: 123 00:50:36   -23.544532c -5.00  -3.88    -0.0000           6
iter: 124 00:51:13   -23.544538c -6.09  -3.93    -0.0000           6
iter: 125 00:51:55   -23.544535c -4.87  -3.83    -0.0000           7
iter: 126 00:52:13   -23.544537c -4.97  -4.34c   -0.0000           3
iter: 127 00:53:20   -23.543597c -2.38  -3.54    -0.0000          11
iter: 128 00:54:33   -23.544536c -5.17  -4.13c   -0.0000          12
iter: 129 00:54:51   -23.544538c -5.39  -4.34c   -0.0000           3
iter: 130 00:55:52   -23.544439c -3.28  -3.83    -0.0000          10
iter: 131 00:56:59   -23.544536c -5.12  -4.35c   -0.0000          11
iter: 132 00:57:23   -23.544538c -5.29  -4.48c   -0.0000           4
iter: 133 00:58:18   -23.544491c -3.57  -4.10c   -0.0000           9
iter: 134 00:59:12   -23.544536c -5.22  -3.72    -0.0000           9
iter: 135 00:59:31   -23.544538c -5.37  -4.36c   -0.0000           3
iter: 136 01:00:31   -23.544413c -3.20  -4.27c   -0.0000          10
iter: 137 01:01:32   -23.544536c -5.21  -4.02c   -0.0000          10
iter: 138 01:01:56   -23.544538c -5.38  -4.31c   -0.0000           4
iter: 139 01:02:51   -23.544488c -3.57  -4.31c   -0.0000           9
iter: 140 01:03:39   -23.544536c -5.33  -4.21c   -0.0000           8
iter: 141 01:03:57   -23.544538c -5.43  -4.45c   -0.0000           3
iter: 142 01:05:16   -23.544370c -3.09  -3.96    -0.0000          13
iter: 143 01:06:17   -23.544537c -5.32  -4.30c   -0.0000          10
iter: 144 01:06:42   -23.544538c -5.48  -4.27c   -0.0000           4
iter: 145 01:07:36   -23.544477c -3.49  -4.40c   -0.0000           9
iter: 146 01:08:31   -23.544537c -5.29  -4.02c   -0.0000           9
iter: 147 01:08:49   -23.544538c -5.40  -4.41c   -0.0000           3
iter: 148 01:09:50   -23.544369c -3.10  -4.05c   -0.0000          10
iter: 149 01:10:50   -23.544536c -5.16  -4.15c   -0.0000          10
iter: 150 01:11:33   -23.544537c -6.33  -3.87    -0.0000           7
iter: 151 01:11:45   -23.544538c -6.68  -4.36c   -0.0000           2
iter: 152 01:12:22   -23.544534c -5.08  -3.56    -0.0000           6
iter: 153 01:12:58   -23.544537c -5.32  -4.27c   -0.0000           6
iter: 154 01:13:40   -23.544525c -4.19  -3.99    -0.0000           7
iter: 155 01:14:35   -23.544537c -6.28  -3.77    -0.0000           9
iter: 156 01:14:41   -23.544537c -6.41  -4.88c   -0.0000           1
iter: 157 01:15:42   -23.544523c -4.07  -3.82    -0.0000          10
iter: 158 01:16:36   -23.544537c -5.70  -4.24c   -0.0000           9
iter: 159 01:16:49   -23.544538c -5.88  -4.36c   -0.0000           2
iter: 160 01:17:37   -23.544519c -3.97  -3.65    -0.0000           8
iter: 161 01:18:25   -23.544537c -5.57  -3.69    -0.0000           8
iter: 162 01:18:38   -23.544538c -5.69  -4.53c   -0.0000           2
iter: 163 01:19:38   -23.544270c -2.86  -3.33    -0.0000          10
iter: 164 01:20:39   -23.544537c -5.47  -4.64c   -0.0000          10
iter: 165 01:20:51   -23.544538c -5.61  -4.44c   -0.0000           2
iter: 166 01:22:40   -23.543287c -2.34  -4.58c   -0.0000          18
iter: 167 01:23:59   -23.544536c -5.15  -4.11c   -0.0000          13
iter: 168 01:24:41   -23.544537c -6.04  -4.12c   -0.0000           7
iter: 169 01:24:54   -23.544537c -6.15  -4.57c   -0.0000           2
iter: 170 01:26:06   -23.544503c -3.75  -3.82    -0.0000          12
iter: 171 01:27:01   -23.544538c -5.66  -3.99    -0.0000           9
iter: 172 01:27:37   -23.544537c -6.45  -4.08c   -0.0000           6
iter: 173 01:27:49   -23.544537c -6.69  -4.50c   -0.0000           2
iter: 174 01:29:14   -23.543495c -2.39  -3.65    -0.0000          14
iter: 175 01:30:27   -23.544537c -5.49  -3.75    -0.0000          12
iter: 176 01:30:39   -23.544538c -5.64  -4.40c   -0.0000           2
iter: 177 01:31:52   -23.544033c -2.68  -3.11    -0.0000          12
iter: 178 01:33:05   -23.544536c -5.18  -3.78    -0.0000          12
iter: 179 01:33:41   -23.544537c -6.95  -3.43    -0.0000           6
iter: 180 01:33:47   -23.544537c -7.09  -4.99c   -0.0000           1
iter: 181 01:34:18   -23.544536c -5.79  -3.95    -0.0000           5
iter: 182 01:34:42   -23.544537c -6.08  -4.52c   -0.0000           4
iter: 183 01:35:31   -23.544535c -5.03  -3.98    -0.0000           8
iter: 184 01:36:07   -23.544538c -6.01  -4.17c   -0.0000           6
iter: 185 01:36:37   -23.544536c -5.49  -3.34    -0.0000           5
iter: 186 01:36:44   -23.544537c -5.62  -4.66c   -0.0000           1
iter: 187 01:37:56   -23.544467c -3.42  -3.81    -0.0000          12
iter: 188 01:38:51   -23.544537c -7.00  -3.71    -0.0000           9
iter: 189 01:38:57   -23.544537c -7.13  -5.18c   -0.0000           1
iter: 190 01:39:27   -23.544535c -5.82  -4.40c   -0.0000           5
iter: 191 01:39:58   -23.544537c -6.50  -4.58c   -0.0000           5
iter: 192 01:40:04   -23.544538c -7.07  -4.27c   -0.0000           1
iter: 193 01:40:52   -23.544520c -4.06  -4.14c   -0.0000           8
iter: 194 01:41:41   -23.544536c -5.29  -4.51c   -0.0000           8
iter: 195 01:41:47   -23.544538c -5.38  -4.35c   -0.0000           1
iter: 196 01:42:41   -23.543913c -2.60  -3.21    -0.0000           9
iter: 197 01:43:42   -23.544536c -5.11  -3.87    -0.0000          10
iter: 198 01:44:12   -23.544538c -5.78  -3.96    -0.0000           5
iter: 199 01:44:55   -23.544534c -4.76  -3.74    -0.0000           7
iter: 200 01:45:01   -23.544538c -4.81  -4.35c   -0.0000           1
iter: 201 01:46:14   -23.543391c -2.39  -4.17c   -0.0000          12
iter: 202 01:47:14   -23.544535c -4.82  -4.34c   -0.0000          10
iter: 203 01:47:51   -23.544537c -5.60  -3.66    -0.0000           6
iter: 204 01:48:09   -23.544537c -5.72  -4.58c   -0.0000           3
iter: 205 01:49:03   -23.544503c -3.74  -4.60c   -0.0000           9
iter: 206 01:49:58   -23.544537c -5.89  -4.36c   -0.0000           9
iter: 207 01:50:04   -23.544538c -5.95  -4.63c   -0.0000           1
iter: 208 01:51:23   -23.543837c -2.57  -4.01c   -0.0000          13
iter: 209 01:52:36   -23.544537c -5.62  -4.11c   -0.0000          12
iter: 210 01:52:42   -23.544538c -5.68  -4.39c   -0.0000           1
iter: 211 01:53:55   -23.542597c -2.23  -3.10    -0.0000          12
iter: 212 01:55:07   -23.544536c -5.22  -3.76    -0.0000          12
iter: 213 01:55:50   -23.544537c -5.88  -4.00    -0.0000           7
iter: 214 01:55:56   -23.544538c -5.95  -4.60c   -0.0000           1
iter: 215 01:57:15   -23.538011  -1.90  -4.11c   -0.0000          13
iter: 216 01:58:22   -23.544535  -4.79  -4.15c   -0.0000          11
iter: 217 01:59:16   -23.544523  -4.12  -4.32c   -0.0000           9
iter: 218 02:00:05   -23.544537c -6.62  -4.26c   -0.0000           8
iter: 219 02:00:11   -23.544538c -6.69  -4.93c   -0.0000           1
iter: 220 02:01:17   -23.544432c -3.33  -4.07c   -0.0000          11
iter: 221 02:02:30   -23.544537c -6.09  -4.23c   -0.0000          12
iter: 222 02:02:36   -23.544537c -6.12  -4.57c   -0.0000           1
iter: 223 02:04:01   -23.543610c -2.54  -4.37c   -0.0000          14
iter: 224 02:05:14   -23.544537c -5.74  -4.07c   -0.0000          12
iter: 225 02:05:20   -23.544538c -5.80  -4.40c   -0.0000           1
iter: 226 02:06:33   -23.492131  -1.36  -3.77    -0.0000          12
iter: 227 02:07:57   -23.544534  -5.18  -3.49    -0.0000          14
iter: 228 02:09:10   -23.544481  -3.55  -4.05c   -0.0000          12
iter: 229 02:10:17   -23.544537c -6.35  -4.39c   -0.0000          11
iter: 230 02:10:23   -23.544537c -6.68  -4.69c   -0.0000           1
iter: 231 02:11:05   -23.544531c -5.13  -4.05c   -0.0000           7
iter: 232 02:11:48   -23.544537c -5.95  -4.49c   -0.0000           7
iter: 233 02:12:31   -23.544535c -4.99  -4.27c   -0.0000           7
iter: 234 02:12:49   -23.544538c -5.06  -4.35c   -0.0000           3
iter: 235 02:13:56   -23.544198c -2.85  -3.70    -0.0000          11
iter: 236 02:15:08   -23.544536c -5.12  -4.09c   -0.0000          12
iter: 237 02:15:51   -23.544537c -7.17  -3.79    -0.0000           7
iter: 238 02:15:57   -23.544537c -7.20  -5.05c   -0.0000           1
iter: 239 02:17:10   -23.544505c -3.88  -4.51c   -0.0000          12
iter: 240 02:18:17   -23.544537c -7.14  -3.67    -0.0000          11
iter: 241 02:18:23   -23.544537c -7.30  -4.97c   -0.0000           1
iter: 242 02:18:59   -23.544535c -5.58  -3.98    -0.0000           6
iter: 243 02:19:30   -23.544537c -6.38  -3.87    -0.0000           5
iter: 244 02:20:06   -23.544536c -5.81  -4.15c   -0.0000           6
iter: 245 02:20:12   -23.544537c -5.94  -4.39c   -0.0000           1
iter: 246 02:21:19   -23.544075c -2.85  -3.86    -0.0000          11
iter: 247 02:22:26   -23.544537c -6.43  -3.84    -0.0000          11
iter: 248 02:22:32   -23.544538c -6.72  -4.40c   -0.0000           1
iter: 249 02:23:39   -23.544512c -4.41  -3.57    -0.0000          11
iter: 250 02:24:21   -23.544538c -5.22  -4.12c   -0.0000           7
iter: 251 02:24:58   -23.544530c -4.36  -3.95    -0.0000           6
iter: 252 02:25:40   -23.544537c -5.23  -3.81    -0.0000           7
iter: 253 02:26:23   -23.544537c -5.70  -3.82    -0.0000           7
iter: 254 02:26:29   -23.544538c -5.97  -4.43c   -0.0000           1
iter: 255 02:27:30   -23.544517c -4.15  -3.76    -0.0000          10
iter: 256 02:28:30   -23.544537c -6.39  -3.87    -0.0000          10
iter: 257 02:28:37   -23.544537c -6.74  -4.51c   -0.0000           1
iter: 258 02:29:19   -23.544522c -4.69  -4.41c   -0.0000           7
iter: 259 02:30:01   -23.544537c -6.14  -4.48c   -0.0000           7
iter: 260 02:30:32   -23.544537c -5.89  -3.49    -0.0000           5
iter: 261 02:30:38   -23.544537c -6.13  -4.58c   -0.0000           1
iter: 262 02:31:39   -23.544390c -3.15  -3.84    -0.0000          10
iter: 263 02:32:45   -23.544537c -6.48  -4.50c   -0.0000          11
iter: 264 02:32:52   -23.544537c -6.66  -4.66c   -0.0000           1
iter: 265 02:34:04   -23.544264c -2.99  -4.30c   -0.0000          12
iter: 266 02:35:11   -23.544537c -6.21  -3.89    -0.0000          11
iter: 267 02:35:23   -23.544537c -6.37  -4.43c   -0.0000           2
iter: 268 02:35:47   -23.544537c -6.95  -4.32c   -0.0000           4
iter: 269 02:36:30   -23.544534c -4.89  -3.82    -0.0000           7
iter: 270 02:36:42   -23.544537c -4.96  -4.32c   -0.0000           2
iter: 271 02:38:01   -23.543569c -2.43  -3.87    -0.0000          13
iter: 272 02:39:20   -23.544537c -5.46  -4.37c   -0.0000          13
iter: 273 02:39:26   -23.544538c -5.56  -4.28c   -0.0000           1
iter: 274 02:40:33   -23.523058  -1.53  -4.40c   -0.0000          11
iter: 275 02:41:57   -23.544532  -4.49  -3.83    -0.0000          14
iter: 276 02:42:58   -23.544505  -3.75  -3.86    -0.0000          10
iter: 277 02:43:59   -23.544537c -6.82  -3.96    -0.0000          10
iter: 278 02:44:05   -23.544537c -6.98  -5.08c   -0.0000           1
iter: 279 02:44:53   -23.544533c -4.68  -4.11c   -0.0000           8
iter: 280 02:45:24   -23.544539c -5.03  -3.77    -0.0000           5
iter: 281 02:46:12   -23.544524c -4.08  -4.40c   -0.0000           8
iter: 282 02:46:49   -23.544537c -5.30  -3.72    -0.0000           6
iter: 283 02:46:55   -23.544539c -5.43  -4.40c   -0.0000           1
iter: 284 02:48:01   -23.544326c -2.97  -3.19    -0.0000          11
iter: 285 02:48:56   -23.544536c -5.19  -4.37c   -0.0000           9
iter: 286 02:49:02   -23.544539c -5.28  -4.33c   -0.0000           1
iter: 287 02:50:21   -23.544030c -2.67  -4.38c   -0.0000          13
iter: 288 02:51:27   -23.544536c -5.06  -4.09c   -0.0000          11
iter: 289 02:52:16   -23.544537c -6.15  -4.39c   -0.0000           8
iter: 290 02:52:22   -23.544537c -6.20  -4.78c   -0.0000           1
iter: 291 02:53:28   -23.544343c -3.04  -3.78    -0.0000          11
iter: 292 02:54:34   -23.544537c -6.05  -4.15c   -0.0000          11
iter: 293 02:54:40   -23.544538c -6.09  -4.64c   -0.0000           1
iter: 294 02:56:23   -23.543799c -2.53  -3.43    -0.0000          17
iter: 295 02:57:17   -23.544537c -5.63  -3.92    -0.0000           9
iter: 296 02:57:23   -23.544538c -5.69  -4.44c   -0.0000           1
iter: 297 02:58:29   -23.541365c -2.08  -3.30    -0.0000          11
iter: 298 02:59:48   -23.544535c -4.89  -3.90    -0.0000          13
iter: 299 03:00:36   -23.544535c -4.88  -4.38c   -0.0000           8
iter: 300 03:01:12   -23.544538c -5.96  -4.01c   -0.0000           6
iter: 301 03:01:18   -23.544538c -6.09  -4.46c   -0.0000           1
iter: 302 03:02:24   -23.544312c -3.02  -4.77c   -0.0000          11
iter: 303 03:03:30   -23.544536c -5.03  -4.45c   -0.0000          11
iter: 304 03:04:13   -23.544537c -6.40  -4.09c   -0.0000           7
iter: 305 03:04:19   -23.544537c -6.48  -4.76c   -0.0000           1
iter: 306 03:05:19   -23.544519c -4.11  -3.96    -0.0000          10
iter: 307 03:06:19   -23.544537c -6.50  -4.00    -0.0000          10
iter: 308 03:06:25   -23.544537c -6.55  -4.67c   -0.0000           1
iter: 309 03:07:32   -23.544518c -4.08  -3.99    -0.0000          11
iter: 310 03:08:32   -23.544537c -6.08  -3.72    -0.0000          10
iter: 311 03:08:38   -23.544538c -6.15  -4.72c   -0.0000           1
iter: 312 03:10:02   -23.542819c -2.31  -4.28c   -0.0000          14
iter: 313 03:11:21   -23.544536c -5.40  -3.88    -0.0000          13
iter: 314 03:12:03   -23.544537c -5.81  -3.82    -0.0000           7
iter: 315 03:12:15   -23.544538c -5.87  -4.43c   -0.0000           2
iter: 316 03:13:27   -23.544516c -3.98  -4.51c   -0.0000          12
iter: 317 03:14:27   -23.544537c -5.72  -3.89    -0.0000          10
iter: 318 03:14:33   -23.544538c -5.77  -4.43c   -0.0000           1
iter: 319 03:15:58   -23.483281  -1.22  -4.30c   -0.0000          14
iter: 320 03:17:16   -23.544492  -3.63  -4.21c   -0.0000          13
iter: 321 03:18:35   -23.544078  -2.68  -2.98    -0.0000          13
iter: 322 03:19:35   -23.544536c -4.99  -4.45c   -0.0000          10
iter: 323 03:20:17   -23.544537c -6.38  -3.98    -0.0000           7
iter: 324 03:20:23   -23.544537c -6.44  -4.83c   -0.0000           1
iter: 325 03:21:24   -23.544449c -3.40  -3.47    -0.0000          10
iter: 326 03:22:30   -23.544537c -6.09  -3.78    -0.0000          11
iter: 327 03:22:36   -23.544538c -6.15  -4.75c   -0.0000           1
iter: 328 03:23:48   -23.544331c -3.02  -4.17c   -0.0000          12
iter: 329 03:25:01   -23.544537c -5.95  -4.51c   -0.0000          12
iter: 330 03:25:19   -23.544537c -6.04  -4.62c   -0.0000           3
iter: 331 03:26:19   -23.544494c -3.66  -3.81    -0.0000          10
iter: 332 03:27:19   -23.544537c -5.65  -3.90    -0.0000          10
iter: 333 03:27:25   -23.544538c -5.71  -4.48c   -0.0000           1
iter: 334 03:28:38   -23.495740  -1.30  -4.06c   -0.0000          12
iter: 335 03:30:08   -23.544478  -3.56  -3.95    -0.0000          15
iter: 336 03:31:32   -23.543385  -2.37  -4.74c   -0.0000          14
iter: 337 03:32:51   -23.544534c -4.84  -4.48c   -0.0000          13
iter: 338 03:33:27   -23.544537c -6.25  -3.79    -0.0000           6
iter: 339 03:33:33   -23.544537c -6.33  -4.84c   -0.0000           1
iter: 340 03:34:27   -23.544470c -3.47  -3.63    -0.0000           9
iter: 341 03:35:22   -23.544538c -5.96  -4.17c   -0.0000           9
iter: 342 03:35:28   -23.544538c -6.08  -4.71c   -0.0000           1
iter: 343 03:36:34   -23.544512c -3.97  -4.36c   -0.0000          11
iter: 344 03:37:40   -23.544537c -5.78  -4.40c   -0.0000          11
iter: 345 03:37:52   -23.544538c -5.88  -4.46c   -0.0000           2
iter: 346 03:39:05   -23.544453c -3.50  -4.56c   -0.0000          12
iter: 347 03:40:17   -23.544537c -5.78  -4.38c   -0.0000          12
iter: 348 03:40:35   -23.544538c -5.88  -4.58c   -0.0000           3
iter: 349 03:41:47   -23.544504c -3.74  -4.66c   -0.0000          12
iter: 350 03:42:48   -23.544537c -5.68  -3.86    -0.0000          10
iter: 351 03:42:54   -23.544538c -5.76  -4.53c   -0.0000           1
iter: 352 03:44:36   -23.541600c -2.07  -4.16c   -0.0000          17
iter: 353 03:45:55   -23.544536c -5.08  -3.78    -0.0000          13
iter: 354 03:46:37   -23.544537c -5.42  -4.09c   -0.0000           7
iter: 355 03:46:55   -23.544538c -5.54  -4.47c   -0.0000           3
iter: 356 03:48:01   -23.544411c -3.20  -3.21    -0.0000          11
iter: 357 03:49:02   -23.544537c -5.27  -3.97    -0.0000          10
iter: 358 03:49:32   -23.544538c -5.73  -3.71    -0.0000           5
iter: 359 03:50:14   -23.544532c -4.52  -3.96    -0.0000           7
iter: 360 03:50:50   -23.544537c -5.20  -3.37    -0.0000           6
iter: 361 03:51:38   -23.544537c -5.48  -3.87    -0.0000           8
iter: 362 03:51:44   -23.544538c -5.51  -4.49c   -0.0000           1
iter: 363 03:53:21   -23.525899  -1.60  -3.97    -0.0000          16
iter: 364 03:54:45   -23.544529  -4.37  -3.56    -0.0000          14
iter: 365 03:55:39   -23.544490  -3.58  -4.21c   -0.0000           9
iter: 366 03:56:46   -23.544537c -6.71  -4.03c   -0.0000          11
iter: 367 03:56:52   -23.544537c -6.81  -5.03c   -0.0000           1
iter: 368 03:57:40   -23.544531c -4.74  -3.89    -0.0000           8
iter: 369 03:58:16   -23.544538c -5.24  -4.03c   -0.0000           6
iter: 370 03:58:58   -23.544530c -4.38  -4.53c   -0.0000           7
iter: 371 03:59:34   -23.544537c -5.22  -3.48    -0.0000           6
iter: 372 04:00:05   -23.544538c -6.57  -3.36    -0.0000           5
iter: 373 04:00:35   -23.544537c -6.06  -3.68    -0.0000           5
iter: 374 04:00:41   -23.544537c -6.17  -4.86c   -0.0000           1
iter: 375 04:01:35   -23.544497c -3.66  -4.34c   -0.0000           9
iter: 376 04:02:29   -23.544537c -5.62  -4.45c   -0.0000           9
iter: 377 04:02:35   -23.544538c -5.71  -4.57c   -0.0000           1
iter: 378 04:03:36   -23.544120c -2.73  -4.24c   -0.0000          10
iter: 379 04:04:48   -23.544537c -5.53  -4.13c   -0.0000          12
iter: 380 04:05:00   -23.544538c -5.66  -4.47c   -0.0000           2
iter: 381 04:06:24   -23.544078c -2.69  -4.31c   -0.0000          14
iter: 382 04:07:36   -23.544536c -5.35  -3.82    -0.0000          12
iter: 383 04:07:49   -23.544538c -5.46  -4.38c   -0.0000           2
iter: 384 04:09:13   -23.540515c -2.02  -3.38    -0.0000          14
iter: 385 04:10:25   -23.544534c -4.68  -4.30c   -0.0000          12
iter: 386 04:11:19   -23.544531c -4.49  -4.51c   -0.0000           9
iter: 387 04:12:08   -23.544537c -6.75  -3.91    -0.0000           8
iter: 388 04:12:14   -23.544538c -6.84  -4.99c   -0.0000           1
iter: 389 04:13:26   -23.544510c -3.91  -4.66c   -0.0000          12
iter: 390 04:14:38   -23.544537c -6.12  -4.70c   -0.0000          12
iter: 391 04:14:50   -23.544537c -6.20  -4.70c   -0.0000           2
iter: 392 04:16:03   -23.544423c -3.35  -4.36c   -0.0000          12
iter: 393 04:17:21   -23.544537c -6.08  -4.77c   -0.0000          13
iter: 394 04:17:33   -23.544537c -6.14  -4.72c   -0.0000           2
iter: 395 04:18:40   -23.526841  -1.66  -3.81    -0.0000          11
iter: 396 04:20:04   -23.544533  -4.69  -3.94    -0.0000          14
iter: 397 04:21:16   -23.544514  -3.88  -4.65c   -0.0000          12
iter: 398 04:22:17   -23.544537c -6.71  -4.03c   -0.0000          10
iter: 399 04:22:23   -23.544537c -6.92  -5.04c   -0.0000           1
iter: 400 04:22:53   -23.544536c -5.74  -4.09c   -0.0000           5
iter: 401 04:23:11   -23.544537c -6.17  -4.46c   -0.0000           3
iter: 402 04:23:53   -23.544532c -5.07  -4.07c   -0.0000           7
iter: 403 04:24:29   -23.544537c -6.21  -4.20c   -0.0000           6
iter: 404 04:24:48   -23.544538c -7.15  -4.35c   -0.0000           3
iter: 405 04:25:24   -23.544534c -4.85  -3.97    -0.0000           6
iter: 406 04:25:36   -23.544537c -4.95  -4.17c   -0.0000           2
iter: 407 04:26:54   -23.541938c -2.20  -4.29c   -0.0000          13
iter: 408 04:28:13   -23.544532c -5.06  -4.64c   -0.0000          13
iter: 409 04:29:07   -23.544528c -4.36  -4.78c   -0.0000           9
iter: 410 04:29:55   -23.544533c -4.82  -4.17c   -0.0000           8
iter: 411 04:30:19   -23.544536c -4.61  -4.42c   -0.0000           4
iter: 412 04:31:31   -23.544492c -3.69  -4.72c   -0.0000          12
iter: 413 04:32:32   -23.544536c -5.37  -3.76    -0.0000          10
iter: 414 04:32:50   -23.544538c -5.46  -4.26c   -0.0000           3
iter: 415 04:34:02   -23.544502c -3.80  -5.06c   -0.0000          12
iter: 416 04:35:14   -23.544537c -5.50  -4.97c   -0.0000          12
iter: 417 04:35:33   -23.544538c -5.60  -4.44c   -0.0000           3
iter: 418 04:36:45   -23.544419c -3.22  -4.60c   -0.0000          12
iter: 419 04:37:57   -23.544537c -5.53  -4.65c   -0.0000          12
iter: 420 04:38:15   -23.544538c -5.63  -4.59c   -0.0000           3
iter: 421 04:39:27   -23.544299c -2.99  -4.44c   -0.0000          12
iter: 422 04:40:40   -23.544537c -5.45  -4.42c   -0.0000          12
iter: 423 04:40:58   -23.544538c -5.55  -4.45c   -0.0000           3
iter: 424 04:42:16   -23.544143c -2.75  -4.52c   -0.0000          13
iter: 425 04:43:28   -23.544536c -5.26  -4.41c   -0.0000          12
iter: 426 04:43:47   -23.544538c -5.36  -4.47c   -0.0000           3
iter: 427 04:44:59   -23.543874c -2.62  -3.87    -0.0000          12
iter: 428 04:46:17   -23.544535c -5.02  -4.52c   -0.0000          13
iter: 429 04:46:53   -23.544537c -6.44  -3.31    -0.0000           6
iter: 430 04:47:11   -23.544537c -6.80  -4.44c   -0.0000           3
iter: 431 04:47:47   -23.544537c -6.24  -4.50c   -0.0000           6
iter: 432 04:47:54   -23.544537c -6.42  -4.70c   -0.0000           1
iter: 433 04:48:30   -23.544533c -5.19  -3.99    -0.0000           6
iter: 434 04:49:06   -23.544537c -7.03  -4.06c   -0.0000           6
iter: 435 04:49:12   -23.544537c -7.32  -4.67c   -0.0000           1
iter: 436 04:50:00   -23.544531c -4.76  -3.73    -0.0000           8
iter: 437 04:50:37   -23.544537c -5.22  -4.34c   -0.0000           6
iter: 438 04:51:25   -23.544528c -4.25  -3.99    -0.0000           8
iter: 439 04:52:13   -23.544537c -5.58  -3.74    -0.0000           8
iter: 440 04:52:25   -23.544538c -5.85  -4.36c   -0.0000           2
iter: 441 04:53:19   -23.544515c -3.90  -3.80    -0.0000           9
iter: 442 04:54:08   -23.544537c -5.19  -3.70    -0.0000           8
iter: 443 04:54:38   -23.544538c -5.81  -3.72    -0.0000           5
iter: 444 04:55:26   -23.544533c -4.66  -4.27c   -0.0000           8
iter: 445 04:55:32   -23.544538c -4.73  -4.27c   -0.0000           1
iter: 446 04:56:45   -23.543831c -2.54  -3.84    -0.0000          12
iter: 447 04:57:51   -23.544535c -4.88  -3.67    -0.0000          11
iter: 448 04:58:39   -23.544537c -5.97  -4.34c   -0.0000           8
iter: 449 04:58:45   -23.544537c -6.06  -4.76c   -0.0000           1
iter: 450 04:59:33   -23.544439c -3.30  -4.30c   -0.0000           8
iter: 451 05:00:22   -23.544538c -5.67  -4.11c   -0.0000           8
iter: 452 05:00:28   -23.544539c -5.76  -4.52c   -0.0000           1
iter: 453 05:01:34   -23.544325c -2.97  -4.15c   -0.0000          11
iter: 454 05:02:40   -23.544536c -5.38  -3.84    -0.0000          11
iter: 455 05:02:46   -23.544538c -5.44  -4.38c   -0.0000           1
iter: 456 05:03:59   -23.544001c -2.71  -3.83    -0.0000          12
iter: 457 05:05:11   -23.544536c -5.20  -4.29c   -0.0000          12
iter: 458 05:05:47   -23.544537c -6.62  -3.74    -0.0000           6
iter: 459 05:05:53   -23.544537c -6.74  -4.91c   -0.0000           1
iter: 460 05:06:36   -23.544532c -5.07  -3.99    -0.0000           7
iter: 461 05:07:06   -23.544538c -5.68  -3.73    -0.0000           5
iter: 462 05:08:00   -23.544531c -4.49  -3.81    -0.0000           9
iter: 463 05:08:48   -23.544537c -5.58  -4.16c   -0.0000           8
iter: 464 05:08:54   -23.544538c -5.76  -4.51c   -0.0000           1
iter: 465 05:09:55   -23.544450c -3.32  -3.89    -0.0000          10
iter: 466 05:10:55   -23.544536c -5.28  -3.99    -0.0000          10
iter: 467 05:11:01   -23.544538c -5.37  -4.40c   -0.0000           1
iter: 468 05:12:13   -23.544118c -2.73  -4.13c   -0.0000          12
iter: 469 05:13:20   -23.544536c -5.19  -4.06c   -0.0000          11
iter: 470 05:13:26   -23.544539c -5.26  -4.24c   -0.0000           1
iter: 471 05:14:32   -23.542873c -2.28  -4.38c   -0.0000          11
iter: 472 05:15:33   -23.544534c -4.68  -4.28c   -0.0000          10
iter: 473 05:16:15   -23.544536c -5.18  -3.69    -0.0000           7
iter: 474 05:16:27   -23.544538c -5.28  -4.34c   -0.0000           2
iter: 475 05:17:39   -23.544282c -2.96  -3.87    -0.0000          12
iter: 476 05:18:45   -23.544536c -5.34  -4.17c   -0.0000          11
iter: 477 05:18:52   -23.544539c -5.41  -4.26c   -0.0000           1
iter: 478 05:20:04   -23.543848c -2.53  -3.45    -0.0000          12
iter: 479 05:21:10   -23.544536c -5.08  -3.71    -0.0000          11
iter: 480 05:21:46   -23.544537c -7.24  -3.69    -0.0000           6
iter: 481 05:21:52   -23.544537c -7.44c -5.29c   -0.0000           1

Occupied states converged after 3648 e/g evaluations
Unoccupied states are not converged.

Converged after 481 iterations.

Dipole moment: (-0.000079, 0.000221, -0.000040) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.169406)
   1 C  ( 0.000000,  0.000000, -0.169396)
   2 H  ( 0.000000,  0.000000,  0.007652)
   3 H  ( 0.000000,  0.000000,  0.007653)
   4 H  ( 0.000000,  0.000000,  0.007652)
   5 H  ( 0.000000,  0.000000,  0.007653)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +32.047684
Potential:      -32.475670
External:        +0.000000
XC:             -23.155255
Entropy (-ST):   +0.000000
Local:           +0.038704
SIC:             +0.000000
--------------------------
Free energy:    -23.544537
Extrapolated:   -23.544537

Spin contamination: 1.007939 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.55762    1.00000    -24.40023    1.00000
    1    -18.26707    1.00000    -18.65694    1.00000
    2    -15.79303    1.00000    -15.93810    1.00000
    3    -14.67906    1.00000    -14.89409    1.00000
    4    -12.52910    1.00000    -12.58649    1.00000
    5    -10.52278    0.00000    -12.57877    1.00000
    6     -4.43976    0.00000     -5.67220    0.00000
    7     -1.87346    0.00000     -1.02790    0.00000
    8     -1.38764    0.00000     -0.39444    0.00000
    9     -1.13554    0.00000      0.02987    0.00000
   10     -1.05094    1.00000      0.34033    0.00000
   11     -0.82033    0.00000      0.35342    0.00000
   12     -0.02811    0.00000      0.41079    0.00000
   13      0.10785    0.00000      0.49072    0.00000
   14      0.12551    0.00000      0.65278    0.00000
   15      0.14594    0.00000      0.70234    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.687     2.687   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.739     0.154   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.120     0.120   0.0% |
 Communicate:                                0.050     0.050   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 2.410     2.410   0.0% |
PWDescriptor:                                0.591     0.591   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               23272.534     0.638   0.0% |
 Apply H:                                    0.535     0.533   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.665     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.226     2.226   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.439     0.439   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               23265.375     9.445   0.0% |
  Get Search Direction:                     25.136    25.136   0.1% |
  Inner loop:                            23226.592    42.109   0.2% |
   Energy and gradients:                  2116.764     2.251   0.0% |
    Unitary gradients:                       7.898     7.898   0.0% |
    e/g grid calculations:                2106.616    28.453   0.1% |
     Apply H:                             2078.163  2072.700   8.9% |---|
      HMM T:                                 5.463     5.463   0.0% |
   Unitary matrix:                           1.252     1.252   0.0% |
   Update Kohn-Sham energy:              21066.466    17.427   0.1% |
    Density:                             10313.925     0.098   0.0% |
     Atomic density matrices:                3.635     3.635   0.0% |
     Mix:                                 8621.850  8621.850  37.0% |--------------|
     Multipole moments:                      2.932     2.932   0.0% |
     Pseudo density:                      1685.410  1685.339   7.2% |--|
      Symmetrize density:                    0.070     0.070   0.0% |
    Hamiltonian:                         10735.114   602.734   2.6% ||
     Atomic:                                 0.875     0.857   0.0% |
      XC Correction:                         0.018     0.018   0.0% |
     Calculate atomic Hamiltonians:        463.341   463.341   2.0% ||
     Communicate:                          193.371   193.371   0.8% |
     New Kinetic Energy:                     3.994     3.994   0.0% |
     Poisson:                               17.894    17.894   0.1% |
     XC 3D grid:                          9452.905  9452.905  40.6% |---------------|
  Orthonormalize:                            4.202     0.116   0.0% |
   calc_s_matrix:                            0.398     0.398   0.0% |
   inverse-cholesky:                         0.191     0.191   0.0% |
   projections:                              2.860     2.860   0.0% |
   rotate_psi_s:                             0.636     0.636   0.0% |
 Hamiltonian:                                2.772     0.154   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.121     0.121   0.0% |
  Communicate:                               0.050     0.050   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.440     2.440   0.0% |
 Orthonormalize:                             0.010     0.000   0.0% |
  Orthonormalize:                            0.010     0.001   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              0.536     0.000   0.0% |
  calc_h_matrix:                             0.532     0.002   0.0% |
   Apply H:                                  0.530     0.528   0.0% |
    HMM T:                                   0.002     0.002   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.001     0.001   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.894     8.894   0.0% |
-------------------------------------------------------------------
Total:                                             23287.447 100.0%

Memory usage: 1.72 GiB
Date: Sun Oct 22 05:21:59 2023
