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

User:   aes38@compute-13
Date:   Tue Oct 17 17:13:47 2023
Arch:   x86_64
Pid:    4152483
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/sixthext/9
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  spinpol: True
  symmetry: off
  xc: TPSS

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  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: -3093.460741  # 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: 1e-06 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: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

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: 132*144*144 grid
  Fine grid: 264*288*288 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 264*288*288 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 132.85 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  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: -3093.460741  # 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: 1e-06 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.21 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 36
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 17:14:31   -18.483477  -1.08  -5.13c   -0.0000           9
iter:   2 17:14:46   -18.488846  -0.73  -4.23c   -0.0000           7
iter:   3 17:15:03   -18.488546c -0.75  -5.23c   -0.0000           7
iter:   4 17:15:16   -18.491287c -1.44  -5.01c   -0.0000           6
iter:   5 17:15:32   -18.491671c -1.22  -5.34c   -0.0000           7
iter:   6 17:15:41   -18.492135c -1.67  -5.20c   -0.0000           4
iter:   7 17:15:57   -18.491839c -1.01  -5.01c   -0.0000           7
iter:   8 17:16:08   -18.492124c -1.36  -5.14c   -0.0000           5
iter:   9 17:16:24   -18.491958c -1.46  -5.71c   -0.0000           7
iter:  10 17:16:38   -18.491477c -1.40  -5.68c   -0.0000           6
iter:  11 17:16:51   -18.490975c -1.45  -5.01c   -0.0000           6
iter:  12 17:17:05   -18.490296c -1.34  -5.20c   -0.0000           6
iter:  13 17:17:18   -18.490298c -1.32  -5.41c   -0.0000           6
iter:  14 17:17:25   -18.490487c -1.58  -5.23c   -0.0000           3
iter:  15 17:17:37   -18.490010c -1.41  -5.44c   -0.0000           5
iter:  16 17:17:44   -18.489826c -1.71  -5.09c   -0.0000           3
iter:  17 17:17:55   -18.489739c -1.68  -5.24c   -0.0000           5
iter:  18 17:18:05   -18.488851c -1.14  -5.34c   -0.0000           4
iter:  19 17:18:16   -18.489268c -1.61  -5.25c   -0.0000           5
iter:  20 17:18:23   -18.489496c -1.86  -5.01c   +0.0000           3
iter:  21 17:18:26   -18.489287c -1.88  -4.70c   +0.0000           1
iter:  22 17:18:35   -18.488910c -1.77  -4.26c   +0.0000           4
iter:  23 17:18:40   -18.488658c -1.77  -5.31c   +0.0000           2
iter:  24 17:18:45   -18.488557c -1.70  -5.10c   +0.0000           2
iter:  25 17:18:55   -18.488586c -1.93  -4.76c   +0.0000           4
iter:  26 17:19:02   -18.488602c -2.00  -5.24c   +0.0000           3
iter:  27 17:19:07   -18.488585c -1.96  -5.24c   +0.0000           2
iter:  28 17:19:16   -18.488536c -1.89  -5.02c   +0.0000           4
iter:  29 17:19:21   -18.488521c -1.99  -5.53c   +0.0000           2
iter:  30 17:19:26   -18.488570c -2.35  -5.25c   +0.0000           2
iter:  31 17:19:35   -18.488609c -2.61  -4.39c   +0.0000           4
iter:  32 17:19:38   -18.488600c -2.57  -4.94c   +0.0000           1
iter:  33 17:19:48   -18.488548c -2.33  -5.06c   +0.0000           4
iter:  34 17:19:51   -18.488533c -2.76  -5.13c   +0.0000           1
iter:  35 17:19:53   -18.488522c -2.85  -5.10c   +0.0000           1
iter:  36 17:19:57   -18.488481c -2.61  -4.81c   +0.0000           1
iter:  37 17:20:06   -18.488442c -2.62  -5.09c   -0.0000           4
iter:  38 17:20:11   -18.488387c -2.39  -5.14c   -0.0000           2
iter:  39 17:20:20   -18.488370c -2.45  -5.07c   -0.0000           4
iter:  40 17:20:23   -18.488431c -2.64  -4.94c   -0.0000           1
iter:  41 17:20:28   -18.488423c -2.78  -5.33c   -0.0000           2
iter:  42 17:20:38   -18.488402c -2.95  -5.23c   -0.0000           4
iter:  43 17:20:43   -18.488343c -2.73  -5.50c   +0.0000           2
iter:  44 17:20:48   -18.488344c -2.81  -5.37c   -0.0000           2
iter:  45 17:20:51   -18.488344c -2.80  -4.99c   -0.0000           1
iter:  46 17:21:00   -18.488302c -2.23  -4.75c   -0.0000           4
iter:  47 17:21:03   -18.488320c -2.86  -5.55c   -0.0000           1
iter:  48 17:21:06   -18.488328c -2.93  -5.22c   -0.0000           1
iter:  49 17:21:11   -18.488320c -2.62  -5.25c   -0.0000           2
iter:  50 17:21:20   -18.488324c -2.84  -4.75c   -0.0000           4
iter:  51 17:21:34   -18.488308c -2.26  -5.44c   -0.0000           6
iter:  52 17:21:47   -18.488284c -2.04  -5.65c   -0.0000           6
iter:  53 17:21:50   -18.488266c -2.02  -4.95c   -0.0000           1
iter:  54 17:21:59   -18.488285c -2.19  -5.13c   -0.0000           4
iter:  55 17:22:07   -18.488330c -2.46  -5.18c   -0.0000           3
iter:  56 17:22:16   -18.488328c -2.65  -4.79c   -0.0000           4
iter:  57 17:22:23   -18.488309c -2.26  -5.45c   -0.0000           3
iter:  58 17:22:37   -18.488241c -2.01  -4.73c   +0.0000           6
iter:  59 17:22:42   -18.488275c -2.60  -5.57c   -0.0000           2
iter:  60 17:22:47   -18.488292c -2.97  -5.53c   -0.0000           2
iter:  61 17:22:50   -18.488291c -2.99  -5.62c   -0.0000           1
iter:  62 17:22:52   -18.488281c -2.46  -5.29c   -0.0000           1
iter:  63 17:23:00   -18.488234c -1.79  -5.39c   -0.0000           3
iter:  64 17:23:13   -18.488023c -1.25  -5.33c   -0.0000           6
iter:  65 17:23:27   -18.488179c -1.26  -5.44c   -0.0000           6
iter:  66 17:23:36   -18.488191c -1.71  -4.81c   -0.0000           4
iter:  67 17:23:39   -18.488183c -1.87  -5.53c   -0.0000           1
iter:  68 17:23:50   -18.488029c -1.31  -5.40c   -0.0000           5
iter:  69 17:23:53   -18.488174c -1.73  -5.22c   -0.0000           1
iter:  70 17:24:02   -18.488265c -1.74  -4.59c   -0.0000           4
iter:  71 17:24:10   -18.488270c -2.47  -5.16c   -0.0000           3
iter:  72 17:24:13   -18.488267c -2.48  -6.18c   -0.0000           1
iter:  73 17:24:20   -18.488160c -1.48  -5.08c   +0.0000           3
iter:  74 17:24:27   -18.488249c -2.16  -5.15c   +0.0000           3
iter:  75 17:24:30   -18.488262c -2.36  -5.93c   +0.0000           1
iter:  76 17:24:33   -18.488278c -2.31  -5.69c   +0.0000           1
iter:  77 17:24:38   -18.488292c -2.69  -5.18c   +0.0000           2
iter:  78 17:24:41   -18.488304c -2.93  -5.27c   +0.0000           1
iter:  79 17:24:43   -18.488302c -2.92  -5.51c   +0.0000           1
iter:  80 17:24:46   -18.488283c -3.02  -5.30c   +0.0000           1
iter:  81 17:24:49   -18.488273c -3.24  -5.62c   +0.0000           1
iter:  82 17:24:52   -18.488269c -3.49  -5.87c   +0.0000           1
iter:  83 17:24:56   -18.488260c -3.46  -5.42c   +0.0000           1
iter:  84 17:24:59   -18.488252c -3.51  -5.46c   +0.0000           1
iter:  85 17:25:01   -18.488242c -3.39  -5.26c   +0.0000           1
iter:  86 17:25:11   -18.488208c -2.84  -4.95c   +0.0000           4
iter:  87 17:25:14   -18.488214c -2.92  -5.31c   +0.0000           1
iter:  88 17:25:17   -18.488203c -2.83  -5.06c   +0.0000           1
iter:  89 17:25:19   -18.488204c -3.07  -5.41c   +0.0000           1
iter:  90 17:25:22   -18.488215c -3.17  -5.62c   +0.0000           1
iter:  91 17:25:25   -18.488207c -2.79  -5.26c   +0.0000           1
iter:  92 17:25:28   -18.488193c -2.84  -5.53c   +0.0000           1
iter:  93 17:25:31   -18.488173c -2.92  -5.46c   +0.0000           1
iter:  94 17:25:34   -18.488167c -3.37  -5.78c   +0.0000           1
iter:  95 17:25:37   -18.488168c -3.72  -5.80c   +0.0000           1
iter:  96 17:25:40   -18.488164c -3.81  -5.79c   +0.0000           1
iter:  97 17:25:43   -18.488159c -3.96  -5.65c   +0.0000           1
iter:  98 17:25:46   -18.488149c -3.70  -5.38c   +0.0000           1
iter:  99 17:25:48   -18.488133c -3.33  -5.23c   +0.0000           1
iter: 100 17:25:51   -18.488135c -3.72  -5.64c   +0.0000           1
iter: 101 17:25:54   -18.488143c -3.81  -5.66c   +0.0000           1
iter: 102 17:25:57   -18.488148c -3.74  -5.40c   +0.0000           1
iter: 103 17:26:04   -18.488175c -2.77  -4.70c   +0.0000           3
iter: 104 17:26:07   -18.488182c -3.28  -4.89c   +0.0000           1
iter: 105 17:26:12   -18.488181c -3.27  -5.05c   +0.0000           2
iter: 106 17:26:21   -18.488179c -3.12  -4.82c   +0.0000           4
iter: 107 17:26:24   -18.488189c -3.17  -4.82c   +0.0000           1
iter: 108 17:26:36   -18.488186c -3.21  -4.97c   +0.0000           5
iter: 109 17:26:47   -18.488153c -2.87  -5.05c   +0.0000           5
iter: 110 17:26:59   -18.488098c -2.15  -4.99c   +0.0000           5
iter: 111 17:27:10   -18.488106c -2.60  -5.44c   +0.0000           5
iter: 112 17:27:19   -18.488155c -3.12  -5.40c   -0.0000           4
iter: 113 17:27:22   -18.488174c -3.55  -5.74c   -0.0000           1
iter: 114 17:27:25   -18.488187c -3.24  -4.84c   -0.0000           1
iter: 115 17:27:28   -18.488176c -3.24  -5.10c   -0.0000           1
iter: 116 17:27:37   -18.488145c -3.03  -5.02c   -0.0000           4
iter: 117 17:27:49   -18.488040c -2.38  -5.09c   -0.0000           5
iter: 118 17:28:00   -18.488015c -2.07  -5.38c   -0.0000           5
iter: 119 17:28:20   -18.488083c -2.73  -4.89c   -0.0000           9
iter: 120 17:28:30   -18.488155c -2.73  -4.95c   -0.0000           4
iter: 121 17:28:41   -18.488204c -2.40  -5.21c   -0.0000           5
iter: 122 17:28:55   -18.488221c -2.08  -4.87c   -0.0000           6
iter: 123 17:29:06   -18.488206c -2.01  -4.90c   -0.0000           5
iter: 124 17:29:24   -18.488092c -1.86  -4.62c   -0.0000           8
iter: 125 17:29:39   -18.487789c -1.25  -4.68c   -0.0000           7
iter: 126 17:30:00   -18.487065c -1.10  -4.75c   -0.0000           9
iter: 127 17:30:16   -18.486447c -0.83  -5.29c   -0.0000           7
iter: 128 17:30:31   -18.486308c -0.81  -4.75c   -0.0000           7
iter: 129 17:30:47   -18.488199c -0.83  -5.08c   -0.0000           7
iter: 130 17:31:03   -18.488213c -1.16  -5.07c   -0.0000           7
iter: 131 17:31:23   -18.486995c -0.72  -4.58c   -0.0000           9
iter: 132 17:31:42   -18.485847c -0.45  -4.58c   -0.0000           9
iter: 133 17:32:05   -18.475729  +0.15  -4.92c   -0.0000          10
iter: 134 17:32:29   -18.229740  +1.33  -4.86c   -0.0000          11
iter: 135 17:32:51   -18.369527  +0.99  -4.35c   -0.0000          10
iter: 136 17:33:17   -18.098472  +1.42  -5.12c   -0.0000          12
iter: 137 17:33:44   -17.722356  +1.66  -4.54c   -0.0000          12
iter: 138 17:34:12   -18.029920  +1.53  -5.53c   -0.0000          13
iter: 139 17:34:39   -18.139198  +1.45  -5.20c   -0.0000          12
iter: 140 17:35:08   -18.250077  +1.36  -5.11c   -0.0000          13
iter: 141 17:35:37   -18.018064  +1.89  -5.01c   -0.0000          13
iter: 142 17:36:05   -18.293847  +1.49  -4.95c   -0.0000          13
iter: 143 17:36:34   -18.356345  +1.45  -4.88c   -0.0000          13
iter: 144 17:37:07   -18.527727  +1.29  -4.53c   -0.0000          15
iter: 145 17:37:42   -18.628773  +1.29  -4.42c   -0.0000          16
iter: 146 17:38:24   -18.737909  +0.98  -4.25c   -0.0000          19
iter: 147 17:39:05   -18.612798  +1.43  -4.65c   -0.0000          19
iter: 148 17:39:42   -18.740433  +0.76  -4.58c   -0.0000          17
iter: 149 17:40:24   -18.745138  +0.99  -4.15c   -0.0000          19
iter: 150 17:41:04   -18.705802  +1.17  -4.25c   -0.0000          18
iter: 151 17:41:37   -18.785049  +0.41  -4.82c   -0.0000          15
iter: 152 17:42:08   -18.799707  +0.53  -4.82c   -0.0000          14
iter: 153 17:42:45   -18.811670  +0.23  -4.72c   -0.0000          17
iter: 154 17:43:20   -18.805874  +0.50  -5.40c   -0.0000          16
iter: 155 17:43:42   -18.816937  +0.62  -2.26    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 156 17:44:13   -22.499006  +0.38  -4.86c   +0.0000           6
iter: 157 17:44:29   -22.657469  +1.74  -4.95c   +0.0000           7
iter: 158 17:44:51   -20.172903  +2.79  -4.26c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 159 17:45:23   -15.600280  +1.63  -3.72    -0.0000           7
iter: 160 17:45:43   -15.393106  +2.37  -4.58c   -0.0000           9
iter: 161 17:46:01   -15.590162  +2.55  -4.32c   -0.0000           8
iter: 162 17:46:23   -16.751504  +1.81  -4.17c   -0.0000          10
iter: 163 17:46:48   -17.460664  +1.14  -4.63c   -0.0000          11
iter: 164 17:47:17   -16.952557  +2.38  -3.87    -0.0000          13
iter: 165 17:47:43   -14.912035  +2.84  -4.13c   -0.0000          12
iter: 166 17:48:14   -18.124937  +1.55  -4.85c   -0.0000          14
iter: 167 17:48:43   -18.155114  +1.87  -3.41    -0.0000          13
iter: 168 17:49:16   -18.527117  +0.95  -4.28c   -0.0000          15
iter: 169 17:49:51   -18.370166  +1.64  -4.36c   -0.0000          16
iter: 170 17:50:24   -18.397540  +1.77  -4.99c   -0.0000          15
iter: 171 17:51:08   -18.666341  +0.83  -4.13c   -0.0000          20
iter: 172 17:51:45   -18.666362  +1.09  -4.59c   -0.0000          17
iter: 173 17:52:27   -18.711678  +0.76  -3.86    -0.0000          19
iter: 174 17:53:00   -18.747714  +0.14  -3.97    -0.0000          15
iter: 175 17:53:22   -18.717582  +0.92  -2.14    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 176 17:53:46   -18.602555  +1.45  -1.01    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 177 17:54:31   -18.716819  +0.76  -3.92    +0.0000          11
iter: 178 17:54:46   -18.715978  +0.95  -3.20    +0.0000           7
iter: 179 17:55:02   -18.638554  +1.02  -4.79c   +0.0000           7
iter: 180 17:55:20   -18.743401  +0.80  -3.61    +0.0000           8
iter: 181 17:55:36   -18.724919  +1.12  -4.18c   +0.0000           7
iter: 182 17:55:52   -18.799463  +0.01  -4.37c   +0.0000           7
iter: 183 17:56:08   -18.785677  +0.73  -4.38c   +0.0000           7
iter: 184 17:56:21   -18.787256  +0.84  -3.34    +0.0000           6
iter: 185 17:56:37   -18.684268  +1.51  -3.07    +0.0000           7
iter: 186 17:56:53   -18.819137  +0.24  -4.55c   +0.0000           7
iter: 187 17:57:19   -18.824817  +0.12  -3.65    +0.0000          12
iter: 188 17:57:31   -18.829897  -0.13  -3.94    +0.0000           5
iter: 189 17:57:44   -18.775569  +1.15  -3.79    +0.0000           6
iter: 190 17:57:58   -18.827877  +0.38  -3.89    +0.0000           6
iter: 191 17:58:12   -18.837338  -0.54  -4.74c   +0.0000           6
iter: 192 17:58:23   -18.839086  -0.94  -4.56c   +0.0000           5
iter: 193 17:58:39   -18.834925c +0.15  -4.85c   +0.0000           7
iter: 194 17:58:55   -18.835651c +0.14  -4.83c   +0.0000           7
iter: 195 17:59:08   -18.841295  -0.55  -5.17c   +0.0000           6
iter: 196 17:59:22   -18.841672  -0.31  -4.57c   +0.0000           6
iter: 197 17:59:38   -18.828743  +0.57  -4.47c   +0.0000           7
iter: 198 17:59:51   -18.842576  -0.29  -5.07c   +0.0000           6
iter: 199 18:00:03   -18.844523  -0.82  -4.28c   +0.0000           5
iter: 200 18:00:15   -18.843762c -0.36  -3.96    +0.0000           5
iter: 201 18:00:31   -18.836276  +0.37  -4.61c   +0.0000           7
iter: 202 18:00:46   -18.845001  -0.41  -4.64c   +0.0000           7
iter: 203 18:01:02   -18.846643  -1.24  -4.61c   -0.0000           7
iter: 204 18:01:16   -18.847099c -1.38  -4.40c   +0.0000           6
iter: 205 18:01:29   -18.845726c -0.32  -4.53c   +0.0000           6
iter: 206 18:01:43   -18.846395c -0.42  -4.73c   +0.0000           6
iter: 207 18:01:57   -18.847747c -0.93  -4.71c   +0.0000           6
iter: 208 18:02:08   -18.848107c -1.28  -4.08c   +0.0000           5
iter: 209 18:02:22   -18.848322c -1.54  -4.88c   +0.0000           6
iter: 210 18:02:40   -18.846979c -0.43  -5.07c   +0.0000           8
iter: 211 18:02:55   -18.848276c -1.15  -4.82c   +0.0000           7
iter: 212 18:03:09   -18.848564c -1.83  -3.75    +0.0000           6
iter: 213 18:03:21   -18.848613c -1.77  -4.19c   +0.0000           5
iter: 214 18:03:34   -18.847475c -0.53  -4.54c   +0.0000           6
iter: 215 18:03:46   -18.848799c -1.78  -4.00    +0.0000           5
iter: 216 18:03:57   -18.848884c -2.04  -3.78    +0.0000           5
iter: 217 18:04:09   -18.848850c -1.45  -3.48    +0.0000           5
iter: 218 18:04:22   -18.848751c -1.06  -4.51c   +0.0000           6
iter: 219 18:04:36   -18.848456c -0.73  -4.80c   +0.0000           6
iter: 220 18:04:52   -18.849167c -1.16  -4.34c   +0.0000           7
iter: 221 18:05:08   -18.848827c -0.68  -4.67c   +0.0000           7
iter: 222 18:05:24   -18.848771c -0.52  -5.11c   +0.0000           7
iter: 223 18:05:39   -18.839913  +0.33  -4.77c   +0.0000           7
iter: 224 18:05:53   -18.850014  -1.35  -4.92c   +0.0000           6
iter: 225 18:06:04   -18.850252  -2.50  -4.07c   +0.0000           5
iter: 226 18:06:16   -18.850218c -1.82  -3.84    +0.0000           5
iter: 227 18:06:32   -18.849428c -0.69  -4.95c   +0.0000           7
iter: 228 18:06:47   -18.850292c -1.85  -4.40c   +0.0000           7
iter: 229 18:06:59   -18.850387c -2.55  -3.84    +0.0000           5
iter: 230 18:07:12   -18.850404c -1.87  -5.25c   +0.0000           6
iter: 231 18:07:26   -18.850382c -1.47  -4.56c   +0.0000           6
iter: 232 18:07:40   -18.850602c -2.15  -4.46c   +0.0000           6
iter: 233 18:07:51   -18.850659c -2.04  -3.27    +0.0000           5
iter: 234 18:08:07   -18.850616c -1.73  -5.29c   +0.0000           7
iter: 235 18:08:20   -18.850419c -1.25  -4.45c   +0.0000           6
iter: 236 18:08:36   -18.850433c -1.26  -4.59c   +0.0000           7
iter: 237 18:08:48   -18.850699c -1.78  -3.79    +0.0000           5
iter: 238 18:09:01   -18.850733c -1.95  -5.30c   +0.0000           6
iter: 239 18:09:15   -18.850713c -1.52  -4.36c   +0.0000           6
iter: 240 18:09:26   -18.850834c -2.43  -4.32c   +0.0000           5
iter: 241 18:09:40   -18.850847c -2.68  -3.09    +0.0000           6
iter: 242 18:09:52   -18.850848c -2.58  -4.66c   +0.0000           5
iter: 243 18:10:01   -18.850831c -2.23  -5.50c   +0.0000           4
iter: 244 18:10:13   -18.850858c -2.81  -4.85c   +0.0000           5
iter: 245 18:10:20   -18.850866c -3.14  -3.17    +0.0000           3
iter: 246 18:10:31   -18.850865c -3.18  -4.83c   +0.0000           5
iter: 247 18:10:41   -18.850856c -2.64  -5.08c   +0.0000           4
iter: 248 18:10:50   -18.850865c -3.25  -4.86c   +0.0000           4
iter: 249 18:10:59   -18.850864c -3.21  -4.94c   +0.0000           4
iter: 250 18:11:09   -18.850863c -3.04  -4.94c   +0.0000           4
iter: 251 18:11:16   -18.850858c -2.61  -2.57    +0.0000           3
iter: 252 18:11:23   -18.850870c -3.37  -2.85    +0.0000           3
iter: 253 18:11:30   -18.850873c -3.38  -3.02    +0.0000           3
iter: 254 18:11:40   -18.850871c -3.13  -5.04c   +0.0000           4
iter: 255 18:11:49   -18.850868c -2.85  -5.06c   +0.0000           4
iter: 256 18:11:56   -18.850874c -3.66  -3.69    +0.0000           3
iter: 257 18:12:03   -18.850875c -3.76  -3.30    +0.0000           3
iter: 258 18:12:11   -18.850875c -3.62  -3.19    +0.0000           3
iter: 259 18:12:18   -18.850874c -3.30  -3.02    +0.0000           3
iter: 260 18:12:25   -18.850877c -4.13  -3.43    +0.0000           3
iter: 261 18:12:32   -18.850877c -3.98  -3.50    +0.0000           3
iter: 262 18:12:39   -18.850876c -3.81  -3.22    +0.0000           3
iter: 263 18:12:47   -18.850875c -3.54  -3.18    +0.0000           3
iter: 264 18:12:54   -18.850876c -4.40  -3.94    +0.0000           3
iter: 265 18:12:57   -18.850877c -4.45  -5.18c   +0.0000           1
iter: 266 18:13:00   -18.850877c -4.39  -5.02c   +0.0000           1
iter: 267 18:13:02   -18.850877c -4.12  -4.94c   +0.0000           1
iter: 268 18:13:05   -18.850877c -4.75  -5.25c   +0.0000           1
iter: 269 18:13:13   -18.850877c -4.62  -4.73c   +0.0000           3
iter: 270 18:13:15   -18.850877c -4.71  -5.25c   +0.0000           1
iter: 271 18:13:18   -18.850877c -4.76  -5.04c   +0.0000           1
iter: 272 18:13:26   -18.850877c -4.54  -4.48c   +0.0000           3
iter: 273 18:13:28   -18.850878c -4.96  -5.15c   +0.0000           1
iter: 274 18:13:31   -18.850878c -5.00  -5.14c   +0.0000           1
iter: 275 18:13:39   -18.850878c -4.88  -4.48c   +0.0000           3
iter: 276 18:13:42   -18.850878c -5.24  -5.23c   +0.0000           1
iter: 277 18:13:44   -18.850878c -5.09  -5.19c   +0.0000           1
iter: 278 18:13:54   -18.850878c -5.06  -5.12c   +0.0000           4
iter: 279 18:13:57   -18.850878c -5.56  -5.80c   +0.0000           1
iter: 280 18:14:00   -18.850878c -5.61  -5.80c   +0.0000           1
iter: 281 18:14:02   -18.850878c -5.99  -5.91c   +0.0000           1
iter: 282 18:14:05   -18.850878c -5.59  -5.75c   +0.0000           1
iter: 283 18:14:08   -18.850878c -5.40  -5.54c   +0.0000           1
iter: 284 18:14:11   -18.850878c -5.22  -5.19c   +0.0000           1
iter: 285 18:14:18   -18.850877c -4.85  -5.00c   +0.0000           3
iter: 286 18:14:26   -18.850878c -4.50  -4.71c   +0.0000           3
iter: 287 18:14:33   -18.850878c -5.22  -5.01c   +0.0000           3
iter: 288 18:14:36   -18.850878c -5.74  -5.53c   +0.0000           1
iter: 289 18:14:39   -18.850878c -5.16  -5.23c   +0.0000           1
iter: 290 18:14:48   -18.850877c -4.26  -5.05c   +0.0000           4
iter: 291 18:14:53   -18.850878c -5.38  -5.11c   +0.0000           2
iter: 292 18:15:03   -18.850878c -5.08  -5.31c   +0.0000           4
iter: 293 18:15:06   -18.850878c -4.71  -5.45c   +0.0000           1
iter: 294 18:15:13   -18.850878c -5.09  -4.64c   +0.0000           3
iter: 295 18:15:16   -18.850878c -4.93  -5.19c   +0.0000           1
iter: 296 18:15:23   -18.850878c -5.03  -4.64c   +0.0000           3
iter: 297 18:15:32   -18.850878c -5.38  -5.21c   +0.0000           4
iter: 298 18:15:35   -18.850878c -4.61  -5.19c   +0.0000           1
iter: 299 18:15:38   -18.850878c -4.94  -5.57c   +0.0000           1
iter: 300 18:15:50   -18.850876c -3.67  -5.27c   +0.0000           5
iter: 301 18:15:59   -18.850877c -4.45  -4.94c   +0.0000           4
iter: 302 18:16:06   -18.850878c -4.89  -4.81c   +0.0000           3
iter: 303 18:16:09   -18.850878c -5.98  -5.76c   +0.0000           1
iter: 304 18:16:12   -18.850878c -5.77  -5.68c   +0.0000           1
iter: 305 18:16:21   -18.850877c -4.87  -5.13c   +0.0000           4
iter: 306 18:16:24   -18.850878c -5.68  -5.21c   +0.0000           1
iter: 307 18:16:36   -18.850868c -2.93  -5.01c   +0.0000           5
iter: 308 18:16:47   -18.850878c -4.97  -5.01c   +0.0000           5
iter: 309 18:16:54   -18.850878c -5.17  -4.85c   +0.0000           3
iter: 310 18:16:57   -18.850878c -5.24  -5.26c   +0.0000           1
iter: 311 18:17:06   -18.850875c -3.48  -4.12c   +0.0000           4
iter: 312 18:17:18   -18.850877c -4.59  -5.06c   +0.0000           5
iter: 313 18:17:27   -18.850876c -3.47  -4.53c   +0.0000           4
iter: 314 18:17:37   -18.850878c -5.07  -4.93c   +0.0000           4
iter: 315 18:17:46   -18.850877c -4.70  -5.07c   +0.0000           4
iter: 316 18:17:49   -18.850878c -5.96  -5.40c   +0.0000           1
iter: 317 18:18:00   -18.850874c -3.28  -5.14c   +0.0000           5
iter: 318 18:18:12   -18.850878c -5.11  -5.21c   +0.0000           5
iter: 319 18:18:19   -18.850878c -5.76  -5.09c   +0.0000           3
iter: 320 18:18:26   -18.850877c -4.76  -4.63c   +0.0000           3
iter: 321 18:18:29   -18.850878c -5.62  -5.37c   +0.0000           1
iter: 322 18:18:40   -18.850872c -3.28  -5.09c   +0.0000           5
iter: 323 18:18:52   -18.850877c -4.42  -5.02c   +0.0000           5
iter: 324 18:19:03   -18.850876c -3.54  -5.11c   +0.0000           5
iter: 325 18:19:15   -18.850878c -5.74  -5.13c   +0.0000           5
iter: 326 18:19:18   -18.850878c -6.30c -5.87c   +0.0000           1

Occupied states converged after 660 e/g evaluations
Unoccupied states are not converged.

Converged after 326 iterations.

Dipole moment: (-0.000073, 0.588893, -0.358872) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.533193)
   1 C  ( 0.000000,  0.000000,  0.029729)
   2 H  ( 0.000000,  0.000000, -0.063848)
   3 H  ( 0.000000,  0.000000, -0.064064)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +17.433895
Potential:      -19.721570
External:        +0.000000
XC:             -16.928651
Entropy (-ST):   +0.000000
Local:           +0.365449
SIC:             +0.000000
--------------------------
Free energy:    -18.850878
Extrapolated:   -18.850878

Spin contamination: 0.994537 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.12973    1.00000    -33.08311    1.00000
    1    -20.09487    1.00000    -20.57158    1.00000
    2    -16.27769    1.00000    -17.50388    1.00000
    3    -15.85739    1.00000    -16.32885    1.00000
    4    -14.69779    1.00000    -15.02506    1.00000
    5     -9.83378    0.00000    -12.56489    1.00000
    6     -5.94173    0.00000     -6.14359    0.00000
    7     -1.84375    0.00000     -1.50126    0.00000
    8     -1.54615    1.00000     -0.62418    0.00000
    9      4.83271    0.00000     -0.34054    0.00000
   10      6.69383    0.00000      0.16284    0.00000
   11      8.38499    0.00000      6.75281    0.00000
   12     10.58389    0.00000     10.44512    0.00000
   13     10.73595    0.00000     11.65683    0.00000
   14     14.41080    0.00000     14.14347    0.00000
   15     17.62252    0.00000     64.31612    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.940     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.263     0.263   0.0% |
 Hartree integrate/restrict:                 0.030     0.030   0.0% |
 Poisson:                                    0.161     0.009   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.028     0.028   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 1.477     1.477   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3928.661     2.062   0.1% |
 Apply hamiltonian:                          0.228     0.228   0.0% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3923.449    40.017   1.0% |
  Get Search Direction:                    173.083   173.083   4.4% |-|
  Inner loop:                             3699.384    80.045   2.0% ||
   Energy and gradients:                   428.751    13.670   0.3% |
    Unitary gradients:                      18.235    18.235   0.5% |
    e/g grid calculations:                 396.846    13.394   0.3% |
     Apply hamiltonian:                    383.452   383.452   9.7% |---|
   Unitary matrix:                           1.091     1.091   0.0% |
   Update Kohn-Sham energy:               3189.498     0.074   0.0% |
    Density:                                69.964     0.045   0.0% |
     Atomic density matrices:                6.322     6.322   0.2% |
     Mix:                                   54.410    54.410   1.4% ||
     Multipole moments:                      0.230     0.230   0.0% |
     Pseudo density:                         8.957     8.918   0.2% |
      Symmetrize density:                    0.039     0.039   0.0% |
    Hamiltonian:                          3119.460     4.136   0.1% |
     Atomic:                                 0.465     0.457   0.0% |
      XC Correction:                         0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:          0.583     0.583   0.0% |
     Communicate:                          206.197   206.197   5.2% |-|
     Hartree integrate/restrict:            51.922    51.922   1.3% ||
     New Kinetic Energy:                    29.298    29.298   0.7% |
     Poisson:                              277.176    10.260   0.3% |
      Communicate from 1D:                  56.674    56.674   1.4% ||
      Communicate from 2D:                  52.750    52.750   1.3% ||
      Communicate to 1D:                    45.387    45.387   1.2% |
      Communicate to 2D:                    60.661    60.661   1.5% ||
      FFT 1D:                               17.292    17.292   0.4% |
      FFT 2D:                               34.153    34.153   0.9% |
     XC 3D grid:                          2543.261  2543.261  64.6% |-------------------------|
     vbar:                                   6.423     6.423   0.2% |
  Orthonormalize:                           10.965     0.142   0.0% |
   calc_s_matrix:                            1.523     1.523   0.0% |
   inverse-cholesky:                         1.544     1.544   0.0% |
   projections:                              0.090     0.090   0.0% |
   rotate_psi_s:                             7.666     7.666   0.2% |
 Hamiltonian:                                1.809     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.031     0.031   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.158     0.006   0.0% |
   Communicate from 1D:                      0.033     0.033   0.0% |
   Communicate from 2D:                      0.030     0.030   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.020     0.020   0.0% |
  XC 3D grid:                                1.476     1.476   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.035     0.000   0.0% |
  Orthonormalize:                            0.035     0.001   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 Subspace diag:                              1.039     0.001   0.0% |
  calc_h_matrix:                             0.930     0.033   0.0% |
   Apply hamiltonian:                        0.898     0.898   0.0% |
  diagonalize:                               0.011     0.011   0.0% |
  rotate_psi:                                0.097     0.097   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.364     4.364   0.1% |
-------------------------------------------------------------------
Total:                                              3935.008 100.0%

Memory usage: 516.75 MiB
Date: Tue Oct 17 18:19:22 2023
