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

User:   aes38@compute-86
Date:   Thu Sep 28 23:55:55 2023
Arch:   x86_64
Pid:    2391179
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/trials/fromgroundpbe/fifthext/spinflip/both
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:  /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:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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: PM,
                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: {force_complex_dtype: True,
         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: PBE

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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   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: PZ-SIC
       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 PBE 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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.65 MiB
  Calculator: 41.20 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 22.14 MiB
      Arrays psit_nG: 19.14 MiB
      Eigensolver: 2.99 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

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

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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: 0.25,
                maxiter_inner_loop: 20,
                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}

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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   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: PZ-SIC
       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: 269.11 MiB
  Calculator: 41.20 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 22.14 MiB
      Arrays psit_nG: 19.14 MiB
      Eigensolver: 2.99 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 62
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 23:57:54   -10.238799  -1.90  -4.80c   -0.0000          28
iter:   2 23:58:53   -10.241435  -2.43  -5.01c   -0.0000          30
iter:   3 00:00:06   -10.241594c -2.83  -4.37c   +0.0000          12
iter:   4 00:00:54   -10.241929c -2.65  -5.12c   +0.0000          24
iter:   5 00:01:42   -10.241858c -1.44  -5.07c   +0.0000          25
iter:   6 00:02:12   -10.241516c -0.87  -5.19c   +0.0000          15
iter:   7 00:02:39   -10.242100c -2.66  -4.12c   +0.0000          13
iter:   8 00:03:02   -10.242117c -2.45  -2.66    +0.0000          10
iter:   9 00:03:41   -10.242105c -1.86  -4.63c   +0.0000          19
iter:  10 00:04:15   -10.241681c -0.94  -4.53c   +0.0000          17
iter:  11 00:04:19   -10.242162c -2.53  -4.50c   +0.0000           2
iter:  12 00:04:44   -10.242179c -3.91  -3.97    +0.0000          11
iter:  13 00:05:07   -10.242163c -2.21  -3.98    +0.0000          11
iter:  14 00:05:32   -10.242168c -2.21  -5.21c   +0.0000          12
iter:  15 00:05:59   -10.242009c -1.35  -4.77c   +0.0000          13
iter:  16 00:06:28   -10.242201c -3.44  -4.51c   +0.0000          14
iter:  17 00:06:33   -10.242204c -4.05  -4.91c   +0.0000           2
iter:  18 00:07:07   -10.242203c -2.99  -4.14c   +0.0000          16
iter:  19 00:07:26   -10.242169c -2.04  -2.55    +0.0000           9
iter:  20 00:07:30   -10.242207c -3.78  -5.10c   +0.0000           2
iter:  21 00:07:35   -10.242208c -5.05  -5.09c   +0.0000           2
iter:  22 00:07:39   -10.242207c -3.51  -4.48c   +0.0000           2
iter:  23 00:07:59   -10.242206c -3.24  -3.85    +0.0000           9
iter:  24 00:08:23   -10.242206c -3.34  -5.04c   +0.0000          12
iter:  25 00:08:51   -10.242199c -2.67  -4.18c   +0.0000          14
iter:  26 00:09:49   -10.204163  +0.52  -1.91    +0.0000          30
iter:  27 00:10:52   -10.235805  -1.47  -2.03    +0.0000          34
iter:  28 00:11:29   -10.343368  -0.57  -1.86    +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter:  29 00:12:46   -10.109489  -1.07  -14.68c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  30 00:14:27   -10.241350  -2.11  -3.93    +0.0000          28
iter:  31 00:15:20   -10.241474  -0.77  -4.33c   +0.0000          27
iter:  32 00:16:09   -10.242068c -1.43  -4.30c   +0.0000          14
iter:  33 00:16:22   -10.242097c -1.40  -4.66c   +0.0000           6
iter:  34 00:17:18   -10.241829c -0.82  -2.64    +0.0000          29
iter:  35 00:18:15   -10.238852c -0.08  -3.91    +0.0000          30
iter:  36 00:18:54   -10.242284c -1.20  -5.31c   +0.0000          20
iter:  37 00:19:32   -10.242628c -1.67  -4.27c   +0.0000          19
iter:  38 00:20:17   -10.242196c -0.75  -4.53c   -0.0000          22
iter:  39 00:21:14   -10.235843  +0.24  -5.83c   -0.0000          30
iter:  40 00:22:24   -10.243268  -0.53  -4.93c   +0.0000          21
iter:  41 00:22:53   -10.243285  -0.28  -5.05c   +0.0000          15
iter:  42 00:23:47   -10.243816c -0.15  -5.69c   +0.0000          27
iter:  43 00:24:40   -10.224831  +0.72  -4.40c   -0.0000          27
iter:  44 00:25:29   -10.242355  +0.09  -5.10c   -0.0000          25
iter:  45 00:26:32   -10.216801  +0.88  -2.56    -0.0000          34
iter:  46 00:27:38    -9.955833  +1.79  -4.48c   +0.0000          36
iter:  47 00:28:34   -10.101710  +1.55  -4.32c   -0.0000          29
iter:  48 00:30:23   -10.248012  +0.81  -3.56    -0.0000          29
iter:  49 00:31:25   -10.240468  +1.10  -4.04c   -0.0000          33
iter:  50 00:33:14   -10.291288  +0.34  -4.49c   -0.0000          26
iter:  51 00:34:14   -10.263467  +1.04  -3.08    -0.0000          31
iter:  52 00:36:07   -10.306000  +0.27  -4.22c   -0.0000          28
iter:  53 00:37:00   -10.289717  +0.83  -3.41    -0.0000          27
iter:  54 00:38:17   -10.316620  +0.06  -4.86c   +0.0000          24
iter:  55 00:39:09   -10.290459  +0.93  -4.47c   +0.0000          26
iter:  56 00:40:32   -10.322762  +0.15  -2.71    +0.0000          24
iter:  57 00:41:21   -10.309585  +0.72  -4.91c   +0.0000          24
iter:  58 00:43:15   -10.344385  -0.07  -1.74    +0.0000          38
iter:  59 00:44:18   -10.274354  +1.49  -1.79    +0.0000          34
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 00:46:31   -10.301246  +0.96  -3.35    -0.0000          35
iter:  61 00:47:24   -10.335980  +0.04  -3.60    -0.0000          27
iter:  62 00:49:09   -10.342022  -0.69  -2.93    -0.0000          27
iter:  63 00:50:15   -10.275007  +1.27  -2.35    -0.0000          35
iter:  64 00:52:23   -10.347285  +0.51  -2.23    +0.0000          33
iter:  65 00:53:26   -10.375142  +0.34  -1.74    +0.0000          34
iter:  66 00:54:52   -10.295781  +0.23  -14.68c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  67 00:56:03   -10.162376  +0.25  -15.17c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  68 00:57:52   -10.384047  -0.45  -1.90    +0.0000          34
iter:  69 00:58:49   -10.371060  +0.95  -1.76    +0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 01:00:46   -10.392105  +0.25  -1.74    -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  71 01:02:17   -10.423142  +0.00  -2.27    +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 01:04:17   -10.404134  -0.20  -3.12    -0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 01:05:09   -10.323445  -0.42  -14.80c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  74 01:06:20   -10.267284  +0.37  -14.66c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 01:07:26   -10.224428  +0.54  -15.16c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 01:09:10   -10.361745  -0.38  -4.02c   -0.0000          30
iter:  77 01:10:06   -10.363579  +0.26  -2.68    -0.0000          29
iter:  78 01:11:52   -10.373862  -0.65  -3.30    -0.0000          24
iter:  79 01:12:46   -10.363877  +0.57  -2.80    -0.0000          28
iter:  80 01:14:39   -10.383357  -0.40  -3.00    -0.0000          28
iter:  81 01:15:39   -10.341074  +0.97  -1.83    -0.0000          32
iter:  82 01:17:40   -10.380341  +0.04  -2.17    +0.0000          29
iter:  83 01:18:36   -10.340565  +1.05  -4.50c   +0.0000          29
iter:  84 01:20:20   -10.388820  +0.12  -4.76c   -0.0000          24
iter:  85 01:21:09   -10.384015  +0.46  -4.29c   -0.0000          24
iter:  86 01:22:45   -10.395695  -0.50  -2.03    -0.0000          23
iter:  87 01:23:51   -10.327118  +1.23  -2.92    -0.0000          35
iter:  88 01:25:40   -10.396910  +0.27  -3.01    +0.0000          27
iter:  89 01:26:38   -10.398203  +0.28  -1.91    -0.0000          31
iter:  90 01:27:21   -10.407584  -0.67  -5.04c   +0.0000          11
iter:  91 01:28:18   -10.368808  +1.02  -2.19    -0.0000          29
iter:  92 01:30:13   -10.413010  +0.04  -4.09c   +0.0000          27
iter:  93 01:31:02   -10.406037  +0.47  -2.00    +0.0000          24
iter:  94 01:32:50   -10.422040  -0.66  -2.54    +0.0000          27
iter:  95 01:33:47   -10.327336  +1.32  -3.18    +0.0000          29
iter:  96 01:35:41   -10.418563  +0.30  -4.33c   -0.0000          29
iter:  97 01:36:34   -10.422366  +0.14  -3.94    -0.0000          27
iter:  98 01:38:21   -10.429841  -0.88  -3.21    -0.0000          29
iter:  99 01:39:17   -10.388270  +1.05  -4.61c   -0.0000          28
iter: 100 01:40:55   -10.435154  +0.04  -3.25    +0.0000          24
iter: 101 01:41:50   -10.424713  +0.56  -2.66    +0.0000          28
iter: 102 01:43:44   -10.442708  -0.67  -1.86    +0.0000          33
iter: 103 01:44:44   -10.429835  +0.60  -2.07    +0.0000          31
iter: 104 01:46:29   -10.446512  -0.24  -3.04    +0.0000          26
iter: 105 01:47:24   -10.416129  +0.89  -4.34c   +0.0000          29
iter: 106 01:48:26   -10.454666  -0.43  -2.68    -0.0000          24
iter: 107 01:49:27   -10.438351  +0.56  -2.19    -0.0000          33
MOM has detected variational collapse, occupied orbitals have changed
iter: 108 01:50:52   -10.312551  +1.16  -14.66c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 01:52:43   -10.467460  -0.05  -3.74    -0.0000          34
iter: 110 01:53:42   -10.474537  +0.01  -3.73    -0.0000          31
iter: 111 01:55:28   -10.485318  -1.59  -4.56c   -0.0000          27
iter: 112 01:56:33    -9.966047  +1.92  -2.79    -0.0000          35
iter: 113 01:58:29   -10.519034  -0.09  -3.08    -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 114 02:00:12   -10.474484  -0.44  -2.76    +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 115 02:01:34   -10.355297  +0.36  -14.59c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 02:03:19   -10.480588  -0.44  -2.44    -0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter: 117 02:04:35   -10.365204  +0.23  -15.05c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 02:06:17   -10.485295  -0.46  -3.16    +0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 119 02:07:33   -10.374212  +0.32  -14.76c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 120 02:09:19   -10.468539  -0.35  -1.86    +0.0000          31
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 02:10:41   -10.358229  +0.53  -14.95c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 122 02:12:05   -10.452181  -0.26  -1.97    +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 123 02:13:27   -10.334026  +0.84  -14.90c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 02:15:12   -10.490246  -0.41  -2.07    -0.0000          31
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 02:16:30   -10.320948  +1.02  -14.75c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 126 02:18:21   -10.489116  -1.33  -2.48    -0.0000          33
iter: 127 02:18:57   -10.479902  +0.37  -1.84    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 128 02:20:15   -10.245672  +1.21  -14.62c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 02:22:01   -10.498185  -1.21  -4.09c   -0.0000          32
iter: 130 02:22:59   -10.502042  -0.41  -3.13    -0.0000          31
MOM has detected variational collapse, occupied orbitals have changed
iter: 131 02:24:57   -10.452927  -0.23  -4.35c   -0.0000          30
iter: 132 02:25:54   -10.450911  +0.53  -2.11    -0.0000          30
iter: 133 02:27:46   -10.480248  -1.17  -3.64    +0.0000          28
iter: 134 02:28:40   -10.443644  +0.74  -1.93    +0.0000          28
iter: 135 02:30:55   -10.514567  -1.10  -2.34    -0.0000          37
iter: 136 02:31:57   -10.515748  -0.03  -2.84    -0.0000          32
iter: 137 02:33:55   -10.526722  -1.49  -3.96    -0.0000          31
iter: 138 02:34:51   -10.473388  +0.49  -1.96    -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 139 02:36:56   -10.498669  -1.07  -3.20    -0.0000          32
iter: 140 02:37:51   -10.493214  +0.25  -5.33c   +0.0000          29
iter: 141 02:39:44   -10.504792  -1.22  -1.90    -0.0000          32
iter: 142 02:40:43   -10.491109  +0.26  -1.82    +0.0000          31
iter: 143 02:42:44   -10.535108  -1.14  -2.63    +0.0000          32
iter: 144 02:43:43   -10.538083  -0.13  -3.46    +0.0000          31
iter: 145 02:45:27   -10.545973  -1.12  -5.14c   -0.0000          26
iter: 146 02:45:59   -10.499583  +0.92  -2.36    -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 02:47:16   -10.391694  +0.59  -14.97c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 148 02:48:21   -10.416093  -0.07  -15.46c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 149 02:50:07   -10.547531  -0.96  -3.39    +0.0000          31
iter: 150 02:51:04   -10.543872  +0.12  -3.30    +0.0000          30
iter: 151 02:52:41   -10.556476  -1.16  -4.10c   +0.0000          24
iter: 152 02:53:35   -10.552349  +0.02  -4.38c   +0.0000          28
iter: 153 02:55:10   -10.562430  -1.18  -4.10c   -0.0000          24
iter: 154 02:56:01   -10.552066  +0.22  -4.33c   -0.0000          26
iter: 155 02:57:35   -10.567618  -0.94  -4.86c   -0.0000          24
iter: 156 02:58:24   -10.565280  -0.17  -4.67c   -0.0000          24
iter: 157 02:59:44   -10.572225  -1.25  -4.38c   +0.0000          22
iter: 158 03:00:13   -10.550988  +0.56  -2.20    +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 159 03:02:18   -10.554875  -0.67  -4.94c   +0.0000          34
iter: 160 03:03:18   -10.555286c -0.11  -4.33c   +0.0000          32
iter: 161 03:04:56   -10.563118  -1.11  -4.12c   +0.0000          24
iter: 162 03:05:50   -10.546362  +0.34  -3.57    -0.0000          28
iter: 163 03:07:31   -10.568316  -0.57  -5.00c   -0.0000          26
iter: 164 03:08:21   -10.570083  -0.41  -4.72c   -0.0000          25
iter: 165 03:09:34   -10.574627  -1.27  -4.74c   +0.0000          23
iter: 166 03:10:26   -10.555121  +0.34  -3.61    +0.0000          26
iter: 167 03:12:07   -10.579030  -0.44  -4.83c   -0.0000          26
iter: 168 03:13:00   -10.583082  -0.66  -4.91c   -0.0000          27
iter: 169 03:14:28   -10.585950  -1.43  -5.79c   -0.0000          23
iter: 170 03:15:20   -10.569198  +0.28  -5.44c   -0.0000          26
iter: 171 03:16:59   -10.590488  -0.46  -4.72c   -0.0000          26
iter: 172 03:17:50   -10.594665  -0.62  -4.21c   -0.0000          26
iter: 173 03:18:39   -10.597062  -1.40  -5.02c   -0.0000          21
iter: 174 03:19:08   -10.584218  +0.43  -2.06    -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 175 03:20:01   -10.237758  +1.91  -14.79c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 176 03:20:42    -8.964462  +1.65  -15.20c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 177 03:22:23    -9.117469  -0.48  -1.82    -0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 178 03:24:04   -10.487321  +0.38  -2.00    +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 179 03:25:27    -8.936597  +1.40  -14.68c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 180 03:26:09   -10.311916  +1.65  -15.38c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 03:27:20   -10.299455  +1.47  -15.40c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 182 03:28:09    -8.986658  +1.04  -15.42c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 183 03:28:48    -9.041957  +1.42  -15.35c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 184 03:30:09   -10.118298  +1.97  -14.78c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 185 03:31:58   -10.572397  -0.48  -3.34    +0.0000          34
iter: 186 03:32:52   -10.584574  -0.77  -3.30    +0.0000          28
iter: 187 03:34:40   -10.587641  -1.14  -4.40c   +0.0000          27
iter: 188 03:35:40   -10.592031  -0.41  -3.03    +0.0000          31
iter: 189 03:37:25   -10.598466  -1.29  -2.38    -0.0000          24
iter: 190 03:38:18   -10.600288  -0.85  -2.66    -0.0000          27
iter: 191 03:40:07   -10.603263c -1.76  -4.22c   +0.0000          28
iter: 192 03:40:57   -10.604252c -0.87  -3.79    +0.0000          25
iter: 193 03:42:35   -10.607947c -1.79  -4.50c   -0.0000          24
iter: 194 03:43:24   -10.609433c -1.35  -4.54c   +0.0000          24
iter: 195 03:45:01   -10.611007c -2.23  -4.51c   +0.0000          22
iter: 196 03:45:51   -10.612046c -0.98  -4.51c   +0.0000          24
iter: 197 03:47:28   -10.615162c -1.91  -5.22c   +0.0000          24
iter: 198 03:48:17   -10.616380c -1.45  -3.68    +0.0000          24
iter: 199 03:49:34   -10.617728c -2.33  -4.73c   +0.0000          23
iter: 200 03:50:23   -10.618592c -1.05  -5.44c   +0.0000          24
iter: 201 03:51:40   -10.621260c -1.99  -5.04c   +0.0000          24
iter: 202 03:52:30   -10.622255c -1.49  -4.21c   +0.0000          24
iter: 203 03:53:48   -10.623437c -2.36  -4.74c   -0.0000          23
iter: 204 03:54:37   -10.624088c -1.09  -5.85c   -0.0000          24
iter: 205 03:55:56   -10.626395c -2.01  -4.50c   +0.0000          24
iter: 206 03:56:45   -10.627175c -1.42  -4.50c   +0.0000          24
iter: 207 03:57:57   -10.628238c -2.23  -4.25c   -0.0000          24
iter: 208 03:58:46   -10.628616c -1.06  -5.25c   -0.0000          24
iter: 209 04:00:04   -10.630663c -1.93  -4.53c   -0.0000          24
iter: 210 04:00:52   -10.631210c -1.27  -3.58    -0.0000          24
iter: 211 04:01:52   -10.632210c -0.41  -5.16c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 212 04:02:44   -10.377763  +1.72  -14.75c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 213 04:03:25    -8.355193  +2.18  -15.35c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 214 04:04:11    -8.507823  +2.14  -15.24c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 215 04:04:55    -8.221660  +2.24  -15.34c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 216 04:06:49    -9.016756  +0.55  -1.95    -0.0000          37
MOM has detected variational collapse, occupied orbitals have changed
iter: 217 04:08:08    -8.960204  +1.74  -14.81c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 218 04:09:55    -9.147647  +0.95  -1.81    -0.0000          30
iter: 219 04:10:27    -9.144587  +1.62  -2.45    -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 220 04:11:22    -6.548683  +2.76  -14.68c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 221 04:12:31    -5.776781  +2.92  -14.83c   +0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 222 04:14:12    -7.374574  +2.13  -1.88    +0.0000          28
iter: 223 04:15:11    -9.492865  -0.28  -1.90    +0.0000          31
iter: 224 04:16:08   -10.005023  +1.57  -15.00c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 225 04:16:54    -9.071529  +1.89  -15.37c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 226 04:18:33    -9.150430  +0.08  -1.97    -0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 227 04:19:54    -8.893553  +1.55  -15.13c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 228 04:21:41    -9.439740  +0.30  -2.22    -0.0000          32
iter: 229 04:22:38    -9.274321  +0.35  -2.85    -0.0000          29
iter: 230 04:24:28    -9.225797  +1.10  -1.78    -0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 231 04:26:30    -9.350339  -0.50  -2.35    -0.0000          31
iter: 232 04:27:26    -9.389172  +0.35  -3.66    -0.0000          28
iter: 233 04:29:16    -9.444352  -0.16  -2.37    +0.0000          25
iter: 234 04:30:21    -6.872351  +2.59  -1.88    -0.0000          35
iter: 235 04:32:19    -9.358512  +1.38  -1.97    -0.0000          31
iter: 236 04:33:18    -9.584483  +0.61  -1.84    -0.0000          31
iter: 237 04:35:10    -9.652283  -0.46  -3.11    -0.0000          28
iter: 238 04:36:08    -9.499049  +1.35  -2.60    -0.0000          30
iter: 239 04:37:54    -9.714143  +0.34  -5.40c   +0.0000          26
iter: 240 04:38:51    -9.554456  +0.99  -2.38    +0.0000          29
iter: 241 04:40:39    -9.726305  +0.63  -3.81    +0.0000          29
iter: 242 04:41:35    -9.522583  +1.28  -1.82    +0.0000          28
iter: 243 04:43:27    -9.731832  +0.75  -2.72    -0.0000          30
iter: 244 04:44:25    -9.725280  +1.38  -2.77    -0.0000          30
iter: 245 04:46:17    -9.853355  +0.33  -1.94    -0.0000          28
iter: 246 04:47:15    -9.776375  +1.34  -2.94    -0.0000          30
iter: 247 04:49:00    -9.886741  +0.24  -2.57    +0.0000          24
iter: 248 04:49:54    -9.807616  +1.33  -1.85    +0.0000          28
iter: 249 04:51:51    -9.910105  +0.22  -2.77    -0.0000          33
iter: 250 04:52:40    -9.852588  +1.21  -3.09    -0.0000          24
iter: 251 04:54:28    -9.933052  +0.13  -3.77    -0.0000          26
iter: 252 04:55:23    -9.842169  +1.37  -2.95    -0.0000          28
iter: 253 04:57:08    -9.953704  +0.29  -3.34    -0.0000          25
iter: 254 04:58:00    -9.880729  +1.18  -1.88    -0.0000          26
iter: 255 04:59:54    -9.973613  +0.14  -3.85    +0.0000          30
iter: 256 05:00:52    -9.896940  +1.30  -2.96    +0.0000          29
iter: 257 05:02:40    -9.991992  +0.26  -2.61    -0.0000          28
iter: 258 05:03:35    -9.944793  +1.14  -2.89    -0.0000          27
iter: 259 05:05:15   -10.010832  +0.10  -3.61    +0.0000          24
iter: 260 05:06:10    -9.942883  +1.25  -2.71    +0.0000          28
iter: 261 05:07:52   -10.026671  +0.23  -4.24c   -0.0000          24
iter: 262 05:08:45    -9.983126  +1.10  -3.21    -0.0000          26
iter: 263 05:10:24   -10.042980  +0.10  -4.20c   -0.0000          24
iter: 264 05:11:14    -9.985395  +1.19  -3.73    -0.0000          25
iter: 265 05:13:01   -10.052810  +0.23  -2.08    -0.0000          28
iter: 266 05:14:00    -9.975762  +1.30  -1.89    -0.0000          29
iter: 267 05:15:52   -10.067562  +0.34  -2.55    -0.0000          29
iter: 268 05:16:46   -10.025899  +1.09  -3.09    -0.0000          27
iter: 269 05:18:26   -10.080713  +0.19  -2.10    +0.0000          24
iter: 270 05:19:21   -10.040317  +1.11  -1.87    +0.0000          28
iter: 271 05:21:21   -10.092024  +0.14  -5.03c   +0.0000          31
iter: 272 05:22:15   -10.084319  +0.62  -2.54    +0.0000          28
iter: 273 05:23:59   -10.106023  -0.31  -2.84    -0.0000          24
iter: 274 05:24:51   -10.008774  +1.39  -2.68    -0.0000          26
iter: 275 05:26:35   -10.112802  +0.46  -4.03c   +0.0000          24
iter: 276 05:27:30   -10.112499  +0.55  -3.67    +0.0000          27
iter: 277 05:29:09   -10.129990  -0.36  -3.19    +0.0000          24
iter: 278 05:29:58   -10.041592  +1.35  -4.06c   -0.0000          24
iter: 279 05:31:46   -10.134071  +0.44  -3.75    +0.0000          24
iter: 280 05:32:38   -10.136370  +0.43  -3.57    +0.0000          26
iter: 281 05:34:15   -10.149771  -0.45  -3.77    +0.0000          23
iter: 282 05:35:04   -10.069397  +1.31  -2.47    +0.0000          24
iter: 283 05:36:53   -10.152096  +0.43  -3.12    +0.0000          27
iter: 284 05:37:45   -10.156401  +0.31  -2.49    +0.0000          26
iter: 285 05:39:37   -10.169022  -0.24  -2.36    +0.0000          30
iter: 286 05:40:35    -9.991051  +1.64  -1.75    +0.0000          30
iter: 287 05:42:31   -10.154449  +0.79  -2.68    -0.0000          28
iter: 288 05:43:27   -10.176284  +0.15  -2.17    -0.0000          29
iter: 289 05:45:29   -10.266724  -0.39  -1.81    -0.0000          34
iter: 290 05:46:39    -9.630151  +2.08  -1.88    -0.0000          38
iter: 291 05:48:39   -10.091779  +1.24  -2.03    -0.0000          33
iter: 292 05:49:39   -10.050788  +1.50  -1.80    -0.0000          32
iter: 293 05:51:33   -10.147628  +0.76  -1.90    +0.0000          29
iter: 294 05:52:36   -10.115151  +1.15  -1.81    -0.0000          34
iter: 295 05:54:37   -10.164767  +0.47  -1.77    -0.0000          30
iter: 296 05:55:39   -10.172411  +0.74  -1.76    -0.0000          33
iter: 297 05:57:45   -11.160040  +0.57  -1.96    -0.0000          34
MOM has detected variational collapse, occupied orbitals have changed
iter: 298 05:59:01   -10.088405  +1.71  -14.78c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 299 06:00:09   -12.102379  +1.13  -15.26c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 300 06:00:58   -11.844371  +1.74  -15.18c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 301 06:02:05    -9.293953  +1.50  -14.93c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 302 06:03:15    -7.694660  +2.57  -15.40c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 303 06:04:02    -9.135673  +2.17  -15.19c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 304 06:04:47    -9.448470  +2.07  -15.45c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 305 06:05:33   -10.212474  +1.59  -15.53c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 306 06:06:20   -10.111858  +1.46  -15.43c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 307 06:07:03    -9.868497  +1.81  -15.29c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 308 06:07:43   -10.327926  +1.00  -15.35c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 309 06:08:24    -9.918880  +1.96  -15.09c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 310 06:09:09    -9.460327  +2.17  -15.33c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 311 06:10:37   -10.478184  +1.42  -1.90    -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 312 06:12:12   -13.509096  +1.27  -2.17    +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 313 06:13:11    -9.203251  +1.74  -14.45c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 314 06:14:22   -10.016781  +1.75  -15.17c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 315 06:15:10   -10.270388  +1.78  -15.06c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 316 06:17:00   -10.322842  +0.21  -1.95    +0.0000          35
iter: 317 06:17:36   -10.349126  +0.53  -1.84    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 318 06:18:54   -11.295902  +1.69  -14.92c   +0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 319 06:19:45   -11.518383  +2.07  -15.23c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 320 06:20:39   -10.397450  +2.10  -15.34c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 321 06:21:39    -9.513656  +2.23  -15.28c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 322 06:22:33   -10.934592  +1.78  -15.14c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 323 06:23:27   -10.098653  +2.45  -15.25c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 324 06:24:19   -12.169890  +2.03  -15.59c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 325 06:25:08    -8.957278  +2.17  -15.57c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 326 06:26:04    -8.968020  +2.37  -15.07c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 327 06:27:30   -10.709821  +0.92  -1.98    -0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 328 06:28:50   -12.591640  +1.82  -14.84c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 329 06:29:41    -5.743774  +2.72  -15.44c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 330 06:30:31    -5.844197  +2.95  -15.28c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 331 06:32:20   -10.217922  +0.83  -1.89    +0.0000          34
MOM has detected variational collapse, occupied orbitals have changed
iter: 332 06:33:29   -11.261591  +1.75  -14.44c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 333 06:34:20    -7.791397  +2.59  -15.44c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 334 06:35:31   -10.260759  +1.97  -15.22c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 335 06:36:15    -4.532963  +3.07  -14.95c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 336 06:37:01     1.935558  +3.44  -15.13c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 337 06:39:00    -1.190459  +3.08  -2.96    -0.0000          40
iter: 338 06:40:08     5.634333  +3.36  -3.22    -0.0000          38
iter: 339 06:41:54    -3.281276  +3.14  -1.84    +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 340 06:43:00    -9.566640  +2.21  -14.86c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 341 06:44:52    -9.546663  +0.85  -1.81    -0.0000          34
iter: 342 06:46:01    -9.803272  +1.33  -1.94    -0.0000          38
MOM has detected variational collapse, occupied orbitals have changed
iter: 343 06:47:01    -9.542002  +2.10  -14.78c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 344 06:47:47    -9.284337  +2.36  -15.23c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 345 06:48:32    -8.332180  +2.40  -15.37c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 346 06:49:59   -10.858192  +0.63  -2.11    -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 347 06:51:06   -10.914159  +1.95  -15.00c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 348 06:51:55   -10.643429  +1.67  -15.15c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 349 06:52:48    -8.995328  +2.59  -15.46c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 350 06:53:36    -9.230519  +2.44  -15.39c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 351 06:54:19    -5.252375  +2.98  -15.50c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 352 06:55:03    -5.289661  +3.00  -15.40c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 353 06:55:47   -10.060395  +1.49  -15.10c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 354 06:56:30    -9.114642  +2.55  -15.07c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 355 06:57:16    -9.271942  +2.39  -15.42c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 356 06:58:01   -10.227082  +2.55  -15.24c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 357 06:58:43    -8.540486  +2.13  -15.25c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 358 06:59:28    -4.733094  +3.11  -15.37c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 359 07:00:35    -6.791658  +2.76  -14.57c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 360 07:01:26    -0.922469  +3.32  -15.35c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 361 07:02:15    -5.712653  +3.06  -15.37c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 362 07:03:00    -6.371284  +3.05  -15.35c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 363 07:03:51    -6.690879  +2.89  -14.76c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 364 07:04:39    -8.738858  +2.73  -15.58c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 365 07:05:41    -7.768958  +2.67  -15.41c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 366 07:06:39    -9.794619  +2.04  -15.07c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 367 07:07:24    -7.628357  +2.71  -15.33c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 368 07:08:11    -5.135098  +3.01  -15.27c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 369 07:08:58   -10.186633  +2.68  -15.44c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 370 07:09:46    -7.577340  +2.46  -15.38c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 371 07:10:36    -7.824973  +2.52  -15.06c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 372 07:11:25    -7.964599  +2.70  -15.25c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 373 07:12:35    -9.899866  +2.54  -15.02c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 374 07:13:26    -8.968581  +2.37  -15.15c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 375 07:14:19    -9.962111  +1.95  -15.21c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 376 07:15:04    12.372836  +3.70  -15.14c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 377 07:15:48    44.612670  +4.09  -15.45c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 378 07:16:29   121.936420  +4.45  -15.29c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 379 07:17:11    79.510414  +4.27  -15.53c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 380 07:18:51   -12.807872  +1.98  -2.37    +0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 381 07:19:53    25.231485  +3.87  -14.68c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 382 07:21:00    -1.081491  +3.32  -15.37c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 383 07:21:50   154.146499  +4.54  -15.45c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 384 07:23:32    36.297805  +3.78  -1.85    +0.0000          34
MOM has detected variational collapse, occupied orbitals have changed
iter: 385 07:25:01    -6.915345  +2.76  -14.98c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 386 07:26:34   -13.274017  +1.41  -1.88    +0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 387 07:28:25   -10.276182  +2.20  -1.98    +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 388 07:30:14    -8.601728  +2.27  -14.98c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 389 07:32:07   -10.528912  +0.88  -2.34    -0.0000          37
MOM has detected variational collapse, occupied orbitals have changed
iter: 390 07:33:48   -10.507548  +0.35  -2.16    -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 391 07:34:52    -8.491335  +2.64  -14.53c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 392 07:36:26   -10.521889  +0.73  -2.21    +0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 393 07:37:36    -9.232564  +2.43  -14.88c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 394 07:38:32    -2.976746  +3.22  -14.90c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 395 07:39:30    -0.238208  +3.40  -15.39c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 396 07:40:21    -2.757484  +3.19  -14.99c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 397 07:41:13    -9.225062  +2.60  -15.38c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 398 07:41:57    -7.369400  +2.83  -15.47c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 399 07:42:50    62.833529  +4.21  -15.36c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 400 07:44:25   -10.533557  +1.49  -1.82    +0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 401 07:45:30     0.817588  +3.39  -14.67c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 402 07:47:19    -4.179023  +2.94  -1.89    +0.0000          34
iter: 403 07:48:22    -9.994256  +1.21  -2.04    -0.0000          34
iter: 404 07:50:32    -9.914864  +0.77  -1.81    -0.0000          32
iter: 405 07:51:36    -9.943935  +1.12  -2.66    -0.0000          35
iter: 406 07:53:32   -10.100000  +0.94  -1.84    +0.0000          30
iter: 407 07:54:32   -10.117977  +0.89  -3.13    +0.0000          30
iter: 408 07:56:18   -10.163740  +0.20  -3.82    +0.0000          28
iter: 409 07:57:14   -10.116332  +1.16  -3.04    -0.0000          29
iter: 410 07:59:04   -10.180505  +0.31  -3.75    +0.0000          29
iter: 411 07:59:59   -10.180436  +0.44  -3.80    +0.0000          27
iter: 412 08:01:37   -10.194124  -0.43  -2.89    -0.0000          24
iter: 413 08:02:33   -10.125905  +1.23  -3.74    -0.0000          29
iter: 414 08:04:21   -10.195793  +0.33  -2.71    -0.0000          27
iter: 415 08:05:17   -10.201735  -0.01  -2.51    +0.0000          29
iter: 416 08:06:57   -10.206989  -0.91  -5.14c   -0.0000          24
iter: 417 08:07:47   -10.153280  +1.13  -3.75    -0.0000          25
iter: 418 08:09:30   -10.207974  +0.20  -3.90    +0.0000          24
iter: 419 08:10:23   -10.213503  -0.35  -3.59    +0.0000          27
iter: 420 08:12:01   -10.216077  -1.27  -3.74    -0.0000          24
iter: 421 08:12:50   -10.165011  +1.10  -3.53    -0.0000          24
iter: 422 08:14:29   -10.216576  +0.13  -2.63    -0.0000          24
iter: 423 08:15:27   -10.221579  -0.41  -2.19    -0.0000          30
iter: 424 08:17:17   -10.223180  -1.32  -3.25    +0.0000          29
iter: 425 08:18:08   -10.210078  +0.54  -4.18c   +0.0000          24
iter: 426 08:19:52   -10.224597  -0.43  -4.54c   -0.0000          26
iter: 427 08:20:43   -10.224736  -0.37  -4.67c   -0.0000          24
iter: 428 08:22:07   -10.226864c -1.33  -4.65c   -0.0000          22
iter: 429 08:22:55   -10.212869  +0.54  -4.12c   -0.0000          24
iter: 430 08:24:40   -10.227446  -0.44  -4.06c   +0.0000          28
iter: 431 08:25:28   -10.228141  -0.57  -4.17c   +0.0000          24
iter: 432 08:26:40   -10.229533c -1.53  -3.47    -0.0000          22
iter: 433 08:27:32   -10.214758  +0.56  -4.87c   -0.0000          26
iter: 434 08:28:30   -10.229875  -0.42  -4.30c   +0.0000          22
iter: 435 08:29:20   -10.231013  -0.79  -2.65    +0.0000          24
iter: 436 08:31:01   -10.231920c -1.76  -4.20c   -0.0000          24
iter: 437 08:31:49   -10.218131  +0.53  -4.51c   +0.0000          24
iter: 438 08:33:16   -10.232227  -0.45  -4.41c   +0.0000          22
iter: 439 08:34:05   -10.233475  -1.00  -3.95    +0.0000          24
iter: 440 08:35:01   -10.234063c -1.97  -4.60c   -0.0000          22
iter: 441 08:35:50   -10.221323  +0.50  -3.59    -0.0000          24
iter: 442 08:37:39   -10.234351  -0.43  -2.86    +0.0000          31
iter: 443 08:38:41   -10.235021  -0.72  -3.97    +0.0000          33
iter: 444 08:40:29   -10.235881c -1.94  -3.77    +0.0000          27
iter: 445 08:41:19   -10.234067c -0.30  -3.40    -0.0000          24
iter: 446 08:42:54   -10.236352c -1.28  -3.10    +0.0000          22
iter: 447 08:43:45   -10.235903c -0.73  -6.60c   +0.0000          25
iter: 448 08:44:38   -10.236785c -1.69  -3.47    -0.0000          22
iter: 449 08:45:28   -10.234586c -0.24  -3.12    -0.0000          24
iter: 450 08:47:08   -10.237020c -1.18  -2.81    -0.0000          24
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iter: 684 11:56:07   -10.242208c -4.72  -4.36c   +0.0000          16
iter: 685 11:56:44   -10.242207c -3.55  -3.28    +0.0000          18
iter: 686 11:57:32   -10.242208c -3.76  -4.91c   +0.0000          24
iter: 687 11:57:43   -10.242206c -3.27  -4.83c   -0.0000           5
iter: 688 11:58:18   -10.242208c -3.74  -4.26c   -0.0000          17
iter: 689 11:58:46   -10.242208c -4.52  -5.12c   -0.0000          13
iter: 690 11:58:57   -10.242209c -5.03  -5.15c   -0.0000           5
iter: 691 11:59:22   -10.242208c -4.39  -3.35    -0.0000          12
iter: 692 11:59:35   -10.242209c -5.57  -4.81c   -0.0000           6
iter: 693 12:00:00   -10.242208c -5.15  -4.89c   -0.0000          12
iter: 694 12:00:05   -10.242209c -5.77  -5.89c   -0.0000           2
iter: 695 12:00:10   -10.242209c -5.37  -5.80c   -0.0000           2
iter: 696 12:00:14   -10.242209c -5.44  -5.72c   -0.0000           2
iter: 697 12:00:27   -10.242209c -5.08  -5.00c   -0.0000           6
iter: 698 12:00:40   -10.242209c -4.75  -5.04c   -0.0000           6
iter: 699 12:00:45   -10.242208c -4.63  -5.59c   -0.0000           2
iter: 700 12:00:57   -10.242209c -5.45  -5.14c   -0.0000           6
iter: 701 12:01:06   -10.242209c -5.84  -4.99c   -0.0000           4
iter: 702 12:02:00   -10.241453c -0.85  -4.06c   -0.0000          28
iter: 703 12:03:16   -10.242038c -1.67  -5.06c   +0.0000          22
iter: 704 12:04:04   -10.242117c -2.17  -4.14c   +0.0000          23
iter: 705 12:04:49   -10.242164c -3.16  -4.46c   +0.0000          22
iter: 706 12:05:31   -10.242153c -2.29  -5.20c   +0.0000          20
iter: 707 12:06:18   -10.242159c -2.34  -4.43c   +0.0000          23
iter: 708 12:07:40   -10.242185c -3.12  -4.60c   +0.0000          16
iter: 709 12:08:25   -10.242188c -2.75  -4.34c   +0.0000          22
iter: 710 12:08:51   -10.242197c -3.44  -5.63c   +0.0000          12
iter: 711 12:09:28   -10.242194c -2.88  -4.99c   +0.0000          18
iter: 712 12:10:07   -10.242191c -2.69  -3.78    -0.0000          19
iter: 713 12:10:18   -10.242201c -3.21  -4.71c   +0.0000           5
iter: 714 12:10:59   -10.242199c -2.82  -3.78    -0.0000          20
iter: 715 12:11:34   -10.242203c -3.07  -4.97c   -0.0000          17
iter: 716 12:11:55   -10.242207c -3.98  -5.03c   -0.0000          10
iter: 717 12:12:18   -10.242207c -3.94  -5.07c   -0.0000          11
iter: 718 12:12:29   -10.242208c -4.23  -5.02c   -0.0000           5
iter: 719 12:12:34   -10.242208c -4.04  -4.99c   -0.0000           2
iter: 720 12:13:09   -10.242201c -2.78  -4.64c   -0.0000          17
iter: 721 12:13:30   -10.242208c -4.08  -5.54c   -0.0000          10
iter: 722 12:14:08   -10.242208c -4.60  -4.62c   +0.0000          18
iter: 723 12:14:13   -10.242208c -5.39  -5.43c   +0.0000           2
iter: 724 12:14:18   -10.242208c -4.29  -4.99c   +0.0000           2
iter: 725 12:14:28   -10.242208c -3.72  -4.82c   +0.0000           5
iter: 726 12:14:33   -10.242208c -4.79  -5.56c   +0.0000           2
iter: 727 12:14:54   -10.242208c -4.97  -4.67c   -0.0000          10
iter: 728 12:14:59   -10.242208c -4.40  -5.39c   -0.0000           2
iter: 729 12:15:10   -10.242208c -4.16  -5.01c   -0.0000           5
iter: 730 12:15:26   -10.242208c -4.28  -5.20c   -0.0000           8
iter: 731 12:15:37   -10.242209c -5.11  -5.19c   -0.0000           5
iter: 732 12:15:50   -10.242209c -5.10  -5.04c   -0.0000           6
iter: 733 12:16:03   -10.242209c -5.17  -4.81c   -0.0000           6
iter: 734 12:16:07   -10.242209c -4.83  -5.53c   -0.0000           2
iter: 735 12:16:20   -10.242209c -5.48  -4.90c   -0.0000           6
iter: 736 12:16:31   -10.242209c -5.49  -5.37c   -0.0000           5
iter: 737 12:16:46   -10.242209c -5.12  -6.27c   -0.0000           7
iter: 738 12:17:15   -10.242208c -4.51  -5.43c   -0.0000          14
iter: 739 12:17:26   -10.242208c -5.14  -4.94c   -0.0000           5
iter: 740 12:17:55   -10.242208c -4.11  -4.75c   -0.0000          14
iter: 741 12:18:06   -10.242209c -5.02  -5.04c   -0.0000           5
iter: 742 12:18:23   -10.242208c -4.53  -5.10c   -0.0000           8
iter: 743 12:18:28   -10.242209c -5.36  -5.67c   -0.0000           2
iter: 744 12:18:42   -10.242209c -5.12  -4.98c   -0.0000           6
iter: 745 12:18:53   -10.242209c -4.69  -5.00c   -0.0000           5
iter: 746 12:19:08   -10.242209c -4.96  -5.00c   -0.0000           7
iter: 747 12:19:21   -10.242209c -4.88  -5.05c   -0.0000           6
iter: 748 12:19:26   -10.242209c -5.34  -5.91c   -0.0000           2
iter: 749 12:19:37   -10.242209c -5.42  -5.20c   -0.0000           5
iter: 750 12:19:50   -10.242209c -5.44  -5.13c   -0.0000           6
iter: 751 12:20:19   -10.242208c -4.71  -4.41c   -0.0000          14
iter: 752 12:20:30   -10.242209c -5.22  -5.12c   -0.0000           5
iter: 753 12:20:59   -10.242208c -4.59  -5.16c   -0.0000          14
iter: 754 12:21:04   -10.242209c -5.49  -5.48c   -0.0000           2
iter: 755 12:21:16   -10.242208c -4.63  -4.77c   -0.0000           6
iter: 756 12:21:45   -10.242209c -5.04  -5.57c   -0.0000          13
iter: 757 12:22:00   -10.242209c -5.12  -5.35c   -0.0000           7
iter: 758 12:22:15   -10.242209c -5.59  -5.33c   -0.0000           7
iter: 759 12:22:32   -10.242209c -5.56  -5.31c   -0.0000           8
iter: 760 12:23:22   -10.242184c -2.90  -4.26c   -0.0000          24
iter: 761 12:24:46   -10.242198c -3.48  -4.34c   +0.0000          22
iter: 762 12:25:32   -10.242203c -3.85  -4.46c   +0.0000          22
iter: 763 12:25:45   -10.242201c -3.08  -4.66c   +0.0000           6
iter: 764 12:26:26   -10.242205c -3.75  -5.23c   +0.0000          20
iter: 765 12:26:55   -10.242201c -2.87  -5.28c   +0.0000          14
iter: 766 12:27:29   -10.242206c -3.55  -4.83c   +0.0000          16
iter: 767 12:27:54   -10.242207c -4.20  -4.93c   +0.0000          12
iter: 768 12:28:07   -10.242207c -3.75  -4.83c   +0.0000           6
iter: 769 12:28:52   -10.242207c -3.86  -4.79c   +0.0000          21
iter: 770 12:29:05   -10.242208c -3.97  -5.04c   +0.0000           6
iter: 771 12:29:52   -10.242208c -4.74  -4.32c   +0.0000          21
iter: 772 12:30:03   -10.242208c -4.47  -4.91c   +0.0000           5
iter: 773 12:30:47   -10.242207c -3.70  -4.98c   +0.0000          21
iter: 774 12:30:58   -10.242209c -5.20  -4.90c   +0.0000           5
iter: 775 12:31:42   -10.242208c -4.81  -6.51c   +0.0000          21
iter: 776 12:31:53   -10.242209c -5.21  -4.96c   +0.0000           5
iter: 777 12:32:36   -10.242207c -3.80  -4.12c   +0.0000          21
iter: 778 12:33:04   -10.242209c -4.57  -4.84c   +0.0000          13
iter: 779 12:33:50   -10.242206c -3.56  -4.84c   +0.0000          22
iter: 780 12:34:34   -10.242209c -4.93  -4.76c   +0.0000          21
iter: 781 12:34:45   -10.242209c -4.61  -4.88c   +0.0000           5
iter: 782 12:35:31   -10.242208c -4.65  -4.42c   +0.0000          22
iter: 783 12:35:45   -10.242209c -5.03  -4.91c   +0.0000           6
iter: 784 12:36:31   -10.242206c -3.65  -4.65c   +0.0000          22
iter: 785 12:37:14   -10.242209c -4.90  -4.30c   +0.0000          21
iter: 786 12:37:27   -10.242208c -4.09  -4.94c   +0.0000           6
iter: 787 12:37:46   -10.242209c -4.88  -5.10c   +0.0000           9
iter: 788 12:38:26   -10.242208c -4.66  -4.41c   +0.0000          19
iter: 789 12:38:37   -10.242209c -4.68  -5.12c   +0.0000           5
iter: 790 12:39:25   -10.242205c -3.46  -4.81c   +0.0000          22
iter: 791 12:40:13   -10.242209c -5.51  -3.89    +0.0000          24
iter: 792 12:40:26   -10.242209c -4.58  -5.49c   +0.0000           6
iter: 793 12:41:10   -10.242208c -4.93  -4.11c   +0.0000          21
iter: 794 12:41:21   -10.242209c -5.19  -5.03c   +0.0000           5
iter: 795 12:42:07   -10.242208c -4.37  -4.33c   +0.0000          22
iter: 796 12:42:24   -10.242209c -4.67  -4.75c   -0.0000           5
iter: 797 12:43:11   -10.242205c -3.76  -4.75c   -0.0000          22
iter: 798 12:43:56   -10.242208c -4.35  -4.58c   +0.0000          18
iter: 799 12:44:39   -10.242208c -3.72  -4.22c   +0.0000          21
iter: 800 12:44:53   -10.242209c -4.60  -4.65c   +0.0000           6
iter: 801 12:45:39   -10.242208c -4.62  -4.68c   -0.0000          22
iter: 802 12:45:50   -10.242209c -5.07  -4.84c   -0.0000           5
iter: 803 12:46:36   -10.242207c -3.95  -4.60c   -0.0000          22
iter: 804 12:47:17   -10.242209c -5.20  -4.72c   -0.0000          20
iter: 805 12:47:28   -10.242209c -4.88  -4.95c   +0.0000           5
iter: 806 12:48:00   -10.242208c -4.89  -3.64    +0.0000          15
iter: 807 12:48:16   -10.242209c -5.40  -5.91c   -0.0000           7
iter: 808 12:48:48   -10.242209c -4.82  -4.62c   -0.0000          15
iter: 809 12:49:01   -10.242209c -5.39  -4.93c   -0.0000           5
iter: 810 12:49:44   -10.242208c -4.21  -4.13c   -0.0000          21
iter: 811 12:50:26   -10.242209c -5.90  -4.57c   -0.0000          20
iter: 812 12:50:31   -10.242209c -5.77  -5.82c   +0.0000           2
iter: 813 12:50:35   -10.242209c -5.30  -5.41c   +0.0000           2
iter: 814 12:50:40   -10.242209c -5.13  -5.87c   +0.0000           2
iter: 815 12:50:57   -10.242209c -4.34  -4.98c   +0.0000           8
iter: 816 12:51:10   -10.242209c -4.66  -5.20c   +0.0000           6
iter: 817 12:51:21   -10.242209c -4.91  -5.35c   +0.0000           5
iter: 818 12:51:42   -10.242209c -4.78  -5.58c   +0.0000          10
iter: 819 12:51:46   -10.242209c -5.32  -5.55c   +0.0000           2
iter: 820 12:52:08   -10.242209c -4.96  -5.40c   +0.0000          10
iter: 821 12:52:28   -10.242209c -4.73  -4.81c   +0.0000           9
iter: 822 12:52:43   -10.242209c -4.86  -5.27c   +0.0000           7
iter: 823 12:53:23   -10.242209c -4.45  -3.48    +0.0000          19
iter: 824 12:53:28   -10.242209c -4.98  -5.73c   +0.0000           2
iter: 825 12:54:03   -10.242209c -5.01  -4.68c   +0.0000          16
iter: 826 12:54:15   -10.242209c -4.94  -4.80c   +0.0000           5
iter: 827 12:54:32   -10.242209c -4.94  -5.47c   +0.0000           8
iter: 828 12:54:43   -10.242209c -5.56  -5.05c   +0.0000           5
iter: 829 12:55:04   -10.242209c -5.16  -4.94c   +0.0000          10
iter: 830 12:55:17   -10.242209c -5.36  -4.97c   +0.0000           6
iter: 831 12:55:27   -10.242209c -5.59  -4.80c   +0.0000           5
iter: 832 12:55:44   -10.242209c -4.82  -5.03c   +0.0000           8
iter: 833 12:55:57   -10.242209c -5.30  -4.97c   +0.0000           6
iter: 834 12:56:29   -10.242207c -3.99  -4.76c   +0.0000          15
iter: 835 12:56:54   -10.242209c -6.05c -4.90c   +0.0000          12

Occupied states converged after 345 KS and 385 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 835 iterations.

Dipole moment: (0.001014, -0.000003, -0.045216) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.704580)
   1 C  ( 0.000000,  0.000000,  0.094232)
   2 H  ( 0.000000,  0.000000, -0.047085)
   3 H  ( 0.000000,  0.000000, -0.047085)

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

Kinetic:         +5.118620
Potential:       -7.613891
External:        +0.000000
XC:             -11.853669
Entropy (-ST):   +0.000000
Local:           +0.342081
SIC:             +3.764650
--------------------------
Free energy:    -10.242209
Extrapolated:   -10.242209

Spin contamination: 1.163795 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -40.36269    1.00000    -41.90059    1.00000
    1    -27.71575    1.00000    -28.46063    1.00000
    2    -24.14608    1.00000    -26.07078    1.00000
    3    -22.96502    1.00000    -24.91340    1.00000
    4    -22.01813    1.00000    -23.73766    1.00000
    5     -2.41491    1.00000    -20.51440    1.00000
    6    -10.95871    0.00000     -7.67192    0.00000
    7     -7.35810    0.00000     -1.56485    0.00000
    8     -2.33760    0.00000     -0.18791    0.00000
    9     -1.49699    0.00000     -0.10072    0.00000
   10     -1.33409    0.00000      0.48820    0.00000
   11      0.09347    0.00000      0.64305    0.00000
   12      0.16554    0.00000      0.68763    0.00000
   13      0.27510    0.00000      0.70043    0.00000
   14      0.85731    0.00000      1.55008    0.00000
   15      4.58789    0.00000      1.65285    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    3    -30.29219    1.00000    2    -30.23152    1.00000
    1    -28.24247    1.00000    0    -30.23147    1.00000
    2    -28.24247    1.00000    3    -27.50966    1.00000
    0    -25.18152    1.00000    4    -27.50965    1.00000
    4    -25.18151    1.00000    1    -25.05759    1.00000
   11     -7.33388    0.00000    5    -25.05758    1.00000
   10     -5.77008    0.00000    8     -6.30684    0.00000
    8     -5.50823    0.00000   11     -1.58479    0.00000
    5     -2.48240    1.00000   10     -0.83454    0.00000
    7     -1.58273    0.00000    9     -0.18746    0.00000
    9     -1.49078    0.00000   15      0.47675    0.00000
   13      0.02039    0.00000   12      0.61952    0.00000
    6      0.33071    0.00000   13      0.64417    0.00000
   12      0.68575    0.00000    7      0.80088    0.00000
   14      0.96309    0.00000   14      0.94019    0.00000
   15      2.17958    0.00000    6      1.62896    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.165214  -9.461154  -0.295940    1.000  1.000
band:   1    9.838709 -10.227572  -0.388863    1.000  1.000
band:   2    9.838711 -10.227571  -0.388860    1.000  1.000
band:   3   12.205674 -12.664088  -0.458414    1.000  1.000
band:   4    9.165211  -9.461152  -0.295941    1.000  1.000
band:   5    1.733752  -2.081248  -0.347496    1.000  1.000
---------------------------------------------------------
Total       51.947269 -54.122784  -2.175515


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.683788 -10.992130  -0.308341    1.000  1.000
band:   1    9.894719 -10.024156  -0.129438    1.000  1.000
band:   2   10.683796 -10.992137  -0.308341    1.000  1.000
band:   3   11.719624 -12.076412  -0.356788    1.000  1.000
band:   4   11.719613 -12.076403  -0.356789    1.000  1.000
band:   5    9.894718 -10.024156  -0.129438    1.000  1.000
---------------------------------------------------------
Total       64.596258 -66.185393  -1.589135


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.031     0.031   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.496     0.001   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:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Poisson:                                    0.110     0.005   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.020     0.020   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.326     0.326   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               46855.043    46.494   0.1% |
 Apply hamiltonian:                          0.090     0.090   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.017     0.017   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               46806.403   178.976   0.4% |
  Get Search Direction:                    414.603   414.603   0.9% |
  Inner loop:                            46174.182  1027.648   2.2% ||
   Density:                                 21.445     0.013   0.0% |
    Atomic density matrices:                 3.717     3.717   0.0% |
    Mix:                                    12.590    12.590   0.0% |
    Multipole moments:                       0.224     0.224   0.0% |
    Pseudo density:                          4.900     4.886   0.0% |
     Symmetrize density:                     0.013     0.013   0.0% |
   Energy and gradients:                 35696.087   337.089   0.7% |
    KS e/g grid calculations:             1236.909   153.196   0.3% |
     Apply hamiltonian:                   1083.714  1083.714   2.3% ||
    SIC e/g grid calculations:           33876.503   360.984   0.8% |
     Get Pseudo Potential:               19123.933 19123.933  40.8% |---------------|
     PAW:                                14391.586 14391.586  30.7% |-----------|
    Unitary gradients:                     245.585   245.585   0.5% |
   Hamiltonian:                            335.247     0.822   0.0% |
    Atomic:                                  0.151     0.148   0.0% |
     XC Correction:                          0.002     0.002   0.0% |
    Calculate atomic Hamiltonians:           0.230     0.230   0.0% |
    Communicate:                            25.988    25.988   0.1% |
    Hartree integrate/restrict:             11.581    11.581   0.0% |
    New Kinetic Energy:                     15.689    15.689   0.0% |
    Poisson:                                67.788     2.186   0.0% |
     Communicate from 1D:                   14.784    14.784   0.0% |
     Communicate from 2D:                   12.374    12.374   0.0% |
     Communicate to 1D:                     11.811    11.811   0.0% |
     Communicate to 2D:                     15.014    15.014   0.0% |
     FFT 1D:                                 4.483     4.483   0.0% |
     FFT 2D:                                 7.138     7.138   0.0% |
    XC 3D grid:                            211.366   211.366   0.5% |
    vbar:                                    1.633     1.633   0.0% |
   Unitary matrix:                           9.476     9.476   0.0% |
   Update Kohn-Sham energy:               9084.209     0.845   0.0% |
    Density:                               527.572     0.386   0.0% |
     Atomic density matrices:               93.997    93.997   0.2% |
     Mix:                                  308.555   308.555   0.7% |
     Multipole moments:                      2.141     2.141   0.0% |
     Pseudo density:                       122.492   122.173   0.3% |
      Symmetrize density:                    0.320     0.320   0.0% |
    Hamiltonian:                          8555.792    20.063   0.0% |
     Atomic:                                 4.052     3.985   0.0% |
      XC Correction:                         0.066     0.066   0.0% |
     Calculate atomic Hamiltonians:          5.986     5.986   0.0% |
     Communicate:                          708.327   708.327   1.5% ||
     Hartree integrate/restrict:           300.490   300.490   0.6% |
     New Kinetic Energy:                   418.578   418.578   0.9% |
     Poisson:                             1765.802    56.600   0.1% |
      Communicate from 1D:                 388.953   388.953   0.8% |
      Communicate from 2D:                 327.704   327.704   0.7% |
      Communicate to 1D:                   303.264   303.264   0.6% |
      Communicate to 2D:                   387.652   387.652   0.8% |
      FFT 1D:                              115.954   115.954   0.2% |
      FFT 2D:                              185.675   185.675   0.4% |
     XC 3D grid:                          5291.469  5291.469  11.3% |----|
     vbar:                                  41.024    41.024   0.1% |
   projections:                              0.071     0.071   0.0% |
  Orthonormalize:                           38.642     0.368   0.0% |
   calc_s_matrix:                            6.209     6.209   0.0% |
   inverse-cholesky:                         6.000     6.000   0.0% |
   projections:                              0.235     0.235   0.0% |
   rotate_psi_s:                            25.831    25.831   0.1% |
 Hamiltonian:                                0.465     0.001   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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.021     0.021   0.0% |
  Poisson:                                   0.095     0.003   0.0% |
   Communicate from 1D:                      0.020     0.020   0.0% |
   Communicate from 2D:                      0.018     0.018   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.021     0.021   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.292     0.292   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.046     0.000   0.0% |
  Orthonormalize:                            0.046     0.000   0.0% |
   calc_s_matrix:                            0.008     0.008   0.0% |
   inverse-cholesky:                         0.008     0.008   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.030     0.030   0.0% |
 SIC e/g grid calculations:                  1.520     0.029   0.0% |
  Get Pseudo Potential:                      0.895     0.895   0.0% |
  PAW:                                       0.595     0.595   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.357     8.357   0.0% |
-------------------------------------------------------------------
Total:                                             46863.928 100.0%

Memory usage: 2.61 GiB
Date: Fri Sep 29 12:56:59 2023
