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

User:   aes38@compute-47
Date:   Sun Oct 22 12:48:02 2023
Arch:   x86_64
Pid:    421856
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/eighthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/pw/eighthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1218.82 MiB
  Calculator: 93.07 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.64 MiB
      Arrays: 9.37 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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.)

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
 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*294*300 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1218.82 MiB
  Calculator: 94.17 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.73 MiB
      Arrays: 9.37 MiB
      XC: 1.09 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:49:48   -25.982000  -1.10  -3.55    -0.0000           4
iter:   2 12:50:34   -25.988912  -2.00  -3.19    -0.0000           4
iter:   3 12:51:19   -25.989721  -2.51  -4.14c   -0.0000           4
iter:   4 12:51:54   -25.989906c -3.15  -3.59    -0.0000           3
iter:   5 12:52:28   -25.989962c -3.48  -3.39    -0.0000           3
iter:   6 12:53:02   -25.989986c -3.49  -3.02    -0.0000           3
iter:   7 12:53:37   -25.990004c -3.45  -2.61    -0.0000           3
iter:   8 12:54:11   -25.990027c -3.19  -2.51    -0.0000           3
iter:   9 13:13:28   -25.976946  -0.42  -1.73    +0.0000         101
iter:  10 13:14:14   -25.984279  -1.08  -4.11c   +0.0000           4
iter:  11 13:33:30   -25.993574  -0.94  -3.51    -0.0000         101
iter:  12 14:11:51   -25.999269  -1.11  -2.70    +0.0000         101
iter:  13 14:13:46   -25.275960  +0.80  -4.51c   +0.0000          10
iter:  14 14:32:57   -26.020088  -1.37  -1.80    -0.0000         101
iter:  15 14:52:16   -25.964759  -0.27  -1.74    -0.0000         101
iter:  16 15:11:31   -25.966303  -0.60  -1.74    +0.0000         101
iter:  17 15:13:50   -25.956146  -0.98  -4.04c   -0.0000           5
iter:  18 15:33:07   -25.979564  -1.46  -1.78    -0.0000         101
iter:  19 16:11:45   -25.994314  -2.09  -1.74    +0.0000         101
iter:  20 16:31:06   -26.004994  -1.30  -1.75    +0.0000         101
iter:  21 16:51:53   -25.961126  -1.17  -1.79    -0.0000         101
iter:  22 17:11:14   -25.980733  -1.12  -1.78    -0.0000         101
iter:  23 17:31:52   -25.981730  -1.21  -1.70    -0.0000         101
iter:  24 17:51:12   -25.991898  -1.79  -1.74    -0.0000         101
iter:  25 18:10:35   -25.656161  -0.28  -0.85    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  26 18:30:58   -25.981869  -1.31  -1.70    -0.0000         101
iter:  27 18:50:17   -25.991232  -1.98  -1.74    -0.0000         101
iter:  28 19:28:45   -25.991666  -2.41  -1.74    +0.0000         101
iter:  29 19:48:06   -25.993915c -1.53  -3.26    +0.0000         101
iter:  30 20:26:58   -25.992467c -2.98  -1.73    +0.0000         101
iter:  31 20:47:32   -25.992597c -2.56  -1.73    +0.0000         101
iter:  32 21:28:38   -26.004625  -2.21  -1.74    +0.0000         101
iter:  33 21:49:07   -25.177619  -0.34  -1.77    +0.0000         101
iter:  34 22:10:57   -25.983825  -1.28  -1.72    +0.0000         101
iter:  35 22:31:28   -26.092535  -0.88  -2.01    +0.0000         101
iter:  36 22:53:12   -26.005221  -1.58  -1.75    -0.0000         101
iter:  37 23:13:42   -26.012608  -1.98  -1.76    -0.0000         101
iter:  38 23:31:30   -25.970935  -0.92  -2.27    +0.0000          81
iter:  39 23:51:56   -25.971485  -1.05  -1.75    +0.0000         101
iter:  40 00:13:37   -25.994778  -1.76  -1.73    -0.0000         101
iter:  41 00:34:04   -26.007650  -1.46  -1.87    -0.0000         101
iter:  42 00:55:57   -25.986316  -1.37  -1.71    -0.0000         101
iter:  43 01:16:28   -25.989007  -1.94  -1.72    +0.0000         101
iter:  44 01:38:33   -25.971685  -1.49  -2.51    +0.0000         101
iter:  45 01:47:05   -25.829295  -0.15  -4.85c   +0.0000          42
iter:  46 01:52:34   -25.950588  -0.68  -4.24c   +0.0000          27
iter:  47 02:02:03   -25.943187  -0.60  -3.46    +0.0000          48
iter:  48 02:07:17   -25.985941  -1.33  -4.22c   +0.0000          28
iter:  49 02:26:07   -25.989188  -1.97  -1.71    +0.0000         101
iter:  50 02:44:50   -26.251323  +0.52  -1.73    +0.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  51 03:05:11   -25.988480  -1.51  -1.72    +0.0000         101
iter:  52 03:24:05   -25.981980  -1.39  -1.71    +0.0000         101
iter:  53 03:43:50   -26.001900  -1.66  -1.75    +0.0000         101
iter:  54 04:02:44   -26.007856  -2.20  -1.75    +0.0000         101
iter:  55 04:23:10   -25.985549  -1.34  -1.71    -0.0000         101
iter:  56 04:41:54   -26.325641  +0.72  -2.04    -0.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  57 05:02:31   -25.987243  -1.53  -1.72    -0.0000         101
iter:  58 05:21:24   -25.983127  -0.63  -2.50    -0.0000         101
iter:  59 05:59:12   -25.976874  -1.29  -1.96    -0.0000         101
iter:  60 06:18:09   -25.988646  -1.84  -1.71    -0.0000         101
iter:  61 06:38:31   -26.000845  -1.73  -1.75    +0.0000         101
iter:  62 06:57:12   -26.005621  -2.23  -1.75    -0.0000         101
iter:  63 07:17:26   -25.985259  -1.35  -1.71    +0.0000         101
iter:  64 07:36:18   -25.990521  -1.99  -1.74    -0.0000         101
iter:  65 07:57:29   -25.989233c -2.41  -4.99c   -0.0000          12
iter:  66 07:58:37   -25.989697c -3.05  -4.74c   -0.0000           6
iter:  67 08:00:07   -25.990007c -2.79  -4.66c   -0.0000           8
iter:  68 08:01:48   -25.990785c -1.91  -4.39c   -0.0000           9
iter:  69 08:20:54   -25.990693c -1.15  -1.78    -0.0000         101
iter:  70 08:59:53   -25.995406c -1.39  -2.00    +0.0000         101
iter:  71 09:02:01   -25.905771  -0.21  -4.41c   +0.0000          11
iter:  72 09:03:10   -25.968905  -0.82  -3.41    +0.0000           6
iter:  73 09:05:06   -25.976987  -0.95  -3.19    +0.0000          10
iter:  74 09:24:36   -25.990321  -1.25  -1.81    +0.0000         101
iter:  75 10:03:41   -25.965048  -1.28  -2.16    +0.0000         101
iter:  76 10:23:12   -25.982477  -1.32  -1.72    -0.0000         101
iter:  77 10:43:46   -25.972836  -1.34  -1.82    -0.0000         101
iter:  78 11:03:18   -26.011690  -1.10  -1.96    -0.0000         101
iter:  79 11:25:32   -25.994648  -1.66  -2.49    +0.0000         101
iter:  80 11:46:15   -25.952444  -0.67  -2.75    -0.0000         101
iter:  81 12:08:02   -25.984191  -1.34  -1.72    -0.0000         101
iter:  82 12:28:48   -25.990021  -1.91  -1.74    -0.0000         101
iter:  83 12:51:39   -25.965965  -0.82  -3.82    -0.0000         101
iter:  84 12:52:53   -25.985755  -1.29  -4.18c   +0.0000           6
iter:  85 13:13:39   -25.996723  -2.04  -1.74    -0.0000         101
iter:  86 13:34:27   -25.971674  -1.32  -1.75    -0.0000         101
iter:  87 13:55:11   -25.999799  -1.56  -1.74    +0.0000         101
iter:  88 14:17:21   -25.976762  -1.14  -1.73    -0.0000         101
iter:  89 14:19:24   -25.987869  -1.61  -3.07    -0.0000          10
iter:  90 14:40:10   -25.992148  -2.22  -1.75    -0.0000         101
iter:  91 15:00:56   -25.936046  -1.32  -1.79    -0.0000         101
iter:  92 15:10:22   -25.966158  -0.78  -3.19    +0.0000          46
iter:  93 15:17:34   -25.621963  +0.22  -5.12c   +0.0000          35
iter:  94 15:23:55   -25.976379  -1.00  -3.53    +0.0000          31
iter:  95 15:44:40   -25.982825  -1.32  -1.73    +0.0000         101
iter:  96 16:06:48   -25.984011  -1.35  -1.72    +0.0000         101
iter:  97 16:22:51   -25.976227  -0.96  -2.86    +0.0000          78
iter:  98 16:43:35   -25.154960  +0.73  -2.10    +0.0000         101
iter:  99 17:04:20   -25.992773  -1.10  -1.76    +0.0000         101
iter: 100 17:18:43   -26.007429  +1.52  -1.81    +0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 101 17:41:06   -25.993135  -1.92  -2.57    -0.0000         101
iter: 102 18:01:53   -26.012601  -1.41  -2.56    -0.0000         101
iter: 103 18:23:54   -25.984701  -1.33  -1.72    +0.0000         101
iter: 104 18:44:41   -25.991119  -1.91  -1.75    +0.0000         101
iter: 105 19:02:21   -25.966403  -0.82  -3.48    -0.0000          77
iter: 106 19:03:35   -25.985968  -1.29  -2.99    -0.0000           6
iter: 107 19:19:50   -25.969366  -0.81  -2.19    -0.0000          79
iter: 108 19:21:04   -25.984269  -1.19  -3.81    -0.0000           6
iter: 109 19:41:44   -25.988490  -1.70  -2.18    -0.0000         101
iter: 110 20:03:52   -25.983768c -1.34  -1.73    +0.0000         101
iter: 111 20:24:39   -25.990268  -1.76  -1.80    -0.0000         101
iter: 112 21:05:57   -25.973085  -1.06  -1.72    -0.0000         101
iter: 113 21:26:42   -25.961411  -0.87  -2.30    -0.0000         101
iter: 114 21:48:52   -25.982994  -1.35  -1.73    -0.0000         101
iter: 115 22:09:39   -25.981625  -1.37  -1.72    -0.0000         101
iter: 116 22:31:48   -25.999592  -1.78  -1.75    -0.0000         101
iter: 117 22:52:35   -26.003103  -2.21  -1.75    -0.0000         101
iter: 118 23:14:46   -25.984956  -1.33  -1.72    +0.0000         101
iter: 119 23:35:35   -25.989961  -1.93  -1.74    +0.0000         101
iter: 120 23:58:25   -26.012088  -1.15  -2.71    -0.0000         101
iter: 121 00:19:12   -25.867374  -0.28  -1.77    -0.0000         101
iter: 122 00:23:20   -25.975475  -1.09  -3.33    -0.0000          12
iter: 123 00:44:08   -25.982922  -1.30  -1.72    -0.0000         101
iter: 124 01:06:16   -25.984595  -1.66  -1.98    -0.0000         101
iter: 125 01:27:03   -25.938981  -0.76  -1.90    -0.0000         101
iter: 126 01:49:14   -25.985425  -1.39  -1.72    +0.0000         101
iter: 127 02:08:50   -25.986595  -1.76  -2.00    +0.0000         101
iter: 128 02:29:27   -25.982572c -1.32  -1.72    +0.0000         101
iter: 129 02:49:01   -25.985153c -1.56  -1.73    +0.0000         101
iter: 130 03:09:50   -25.991193  -1.79  -2.69    -0.0000         101
iter: 131 03:29:24   -25.997252  -1.42  -2.17    -0.0000         101
iter: 132 03:50:01   -25.986016  -1.45  -1.73    +0.0000         101
iter: 133 04:09:01   -25.989600  -1.96  -1.74    +0.0000         101
iter: 134 04:29:23   -25.965710  -1.00  -1.75    -0.0000         101
iter: 135 04:34:28   -25.980187  -1.07  -3.75    -0.0000          27
iter: 136 04:53:24   -25.995951  -1.41  -1.80    -0.0000         101
iter: 137 05:12:20   -26.011773  -1.07  -1.89    -0.0000         101
iter: 138 05:17:57   -26.051148  +0.74  -1.97    -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 139 05:20:13   -25.907889  -0.42  -3.45    +0.0000           6
iter: 140 05:39:09   -25.962978  -0.96  -1.72    -0.0000         101
iter: 141 05:42:44   -25.960457  -0.83  -4.54c   +0.0000          12
iter: 142 05:43:51   -25.982060  -1.39  -3.69    +0.0000           6
iter: 143 05:57:55   -25.976385  -0.95  -2.45    +0.0000          75
iter: 144 05:58:51   -25.983539  -1.16  -3.70    +0.0000           5
iter: 145 06:17:49   -25.993163  -1.98  -1.80    +0.0000         101
iter: 146 06:32:27   -26.019006  +0.07  -1.99    +0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 06:52:34   -25.998921  -1.12  -2.36    -0.0000         101
iter: 148 07:11:34   -25.906711  -0.37  -1.84    -0.0000         101
iter: 149 07:15:21   -25.971543  -1.03  -4.28c   +0.0000          13
iter: 150 07:34:19   -26.000681  -1.32  -1.80    +0.0000         101
iter: 151 07:54:28   -25.994372  -1.74  -1.74    -0.0000         101
iter: 152 08:09:29   -26.055493  -0.26  -2.18    -0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 08:47:31   -25.949134  -0.65  -1.76    +0.0000         101
iter: 154 08:49:36   -25.850184  -0.12  -3.59    +0.0000          11
iter: 155 09:08:38   -25.974142  -0.90  -1.73    +0.0000         101
iter: 156 09:11:27   -25.988652  -1.86  -4.23c   +0.0000          15
iter: 157 09:30:28   -25.997689  -1.18  -1.82    +0.0000         101
iter: 158 10:08:37   -25.992613  -1.87  -1.76    -0.0000         101
iter: 159 10:23:44   -25.975191  -0.87  -3.10    -0.0000          80
iter: 160 10:24:40   -25.977545  -0.90  -5.16c   -0.0000           5
iter: 161 10:43:43   -25.987179  -1.40  -1.73    -0.0000         101
iter: 162 10:44:51   -25.989312  -1.80  -3.65    -0.0000           6
iter: 163 11:03:53   -25.991233c -1.43  -1.74    -0.0000         101
iter: 164 11:22:56   -25.965168  -0.96  -1.79    -0.0000         101
iter: 165 11:24:37   -25.975872  -0.83  -3.70    +0.0000           9
iter: 166 11:26:08   -25.881378  -0.04  -4.17c   +0.0000           8
iter: 167 11:45:10   -25.960203  -0.82  -1.74    +0.0000         101
iter: 168 12:04:11   -25.997167  -1.85  -2.79    +0.0000         101
iter: 169 12:24:36   -25.983684  -1.32  -1.72    -0.0000         101
iter: 170 12:43:41   -25.978756  -1.48  -1.76    -0.0000         101
iter: 171 13:21:52   -25.990424  -1.94  -2.16    -0.0000         101
iter: 172 13:40:56   -25.986615  -1.62  -1.73    +0.0000         101
iter: 173 14:01:08   -26.001251  -0.77  -1.98    +0.0000         101
iter: 174 14:03:02   -26.106644  +0.34  -3.75    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 175 14:05:43   -25.955908  -0.69  -4.18c   -0.0000           8
iter: 176 14:24:59   -25.983254  -1.35  -2.08    -0.0000         101
iter: 177 14:45:32   -25.988258  -1.58  -1.75    +0.0000         101
iter: 178 15:04:43   -26.040083  -0.92  -2.51    +0.0000         101
iter: 179 15:18:59   -26.336052  -0.59  -1.73    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 180 15:39:44   -25.986448  -1.48  -1.73    +0.0000         101
iter: 181 15:58:57   -25.994710  -2.08  -1.74    -0.0000         101
iter: 182 16:19:30   -26.000706  -1.68  -4.14c   -0.0000         101
iter: 183 16:38:40   -25.961777  -0.89  -1.73    -0.0000         101
iter: 184 16:59:14   -25.975753  -1.09  -1.77    -0.0000         101
iter: 185 17:18:25   -25.987780  -1.62  -2.54    -0.0000         101
iter: 186 17:56:51   -25.991734  -2.47  -1.75    -0.0000         101
iter: 187 18:16:02   -25.992368c -2.77  -1.75    +0.0000         101
iter: 188 18:36:36   -25.992003c -1.68  -1.78    -0.0000         101
iter: 189 18:55:47   -25.994375c -2.15  -1.78    -0.0000         101
iter: 190 19:16:10   -25.983457  -1.38  -1.73    -0.0000         101
iter: 191 19:35:23   -26.002650  -1.49  -1.77    +0.0000         101
iter: 192 19:55:59   -26.001878  -1.73  -1.76    +0.0000         101
iter: 193 20:15:14   -26.006495c -2.15  -1.76    +0.0000         101
iter: 194 20:18:19   -25.972276  -0.93  -3.44    -0.0000           9
iter: 195 20:20:13   -25.983620  -1.19  -3.73    +0.0000          10
iter: 196 20:23:28   -25.986555  -1.40  -4.05c   +0.0000          17
iter: 197 20:28:48   -25.987087c -1.41  -3.54    -0.0000          28
iter: 198 20:29:34   -25.987870c -1.50  -4.55c   +0.0000           4
iter: 199 20:48:50   -25.993828  -1.20  -1.76    +0.0000         101
iter: 200 21:08:08   -25.998172  -1.42  -1.76    +0.0000         101
iter: 201 21:27:23   -26.003234  -1.90  -1.76    -0.0000         101
iter: 202 21:48:00   -25.984644  -1.30  -1.73    -0.0000         101
iter: 203 22:07:15   -25.989912  -1.87  -1.75    -0.0000         101
iter: 204 22:27:41   -25.991691  -1.82  -3.09    +0.0000         101
iter: 205 22:46:58   -25.919960  -0.58  -1.93    -0.0000         101
iter: 206 22:50:14   -25.970852  -0.89  -4.52c   -0.0000          11
iter: 207 22:55:36   -25.985665  -1.27  -4.14c   +0.0000          28
iter: 208 23:14:52   -25.988579  -1.51  -1.74    -0.0000         101
iter: 209 23:34:07   -25.992515  -2.11  -1.76    -0.0000         101
iter: 210 23:53:25   -25.993491c -2.21  -2.53    +0.0000         101
iter: 211 00:13:54   -25.985114  -1.42  -1.73    +0.0000         101
iter: 212 00:32:14   -25.976721  -0.95  -3.15    +0.0000          96
iter: 213 00:51:30   -25.697589  +0.29  -1.80    +0.0000         101
iter: 214 01:10:45   -25.996690  -1.12  -1.77    +0.0000         101
iter: 215 01:30:02   -25.987779  -1.83  -1.74    -0.0000         101
iter: 216 01:50:40   -25.984802  -1.46  -1.75    +0.0000         101
iter: 217 02:05:35   -25.976302  -0.93  -3.29    +0.0000          78
iter: 218 02:24:50   -25.094600  +0.73  -1.86    +0.0000         101
iter: 219 02:44:06   -25.989401  -1.32  -1.77    +0.0000         101
iter: 220 03:03:24   -25.991134  -1.45  -1.78    +0.0000         101
iter: 221 03:23:42   -25.990585c -2.44  -3.66    +0.0000           5
iter: 222 03:25:14   -25.991032c -1.93  -3.60    +0.0000           8
iter: 223 03:26:46   -25.976617  -0.81  -3.68    +0.0000           8
iter: 224 03:46:08   -25.994380  -1.25  -1.76    +0.0000         101
iter: 225 04:05:29   -25.989833  -1.85  -1.79    +0.0000         101
iter: 226 04:26:38   -25.984107  -1.35  -1.74    +0.0000         101
iter: 227 04:43:22   -25.979043  -1.00  -3.41    +0.0000          82
iter: 228 05:03:56   -24.937944  +0.75  -1.84    +0.0000         101
iter: 229 05:24:29   -25.994524  -0.98  -1.78    +0.0000         101
iter: 230 05:45:07   -25.986018  -0.67  -1.83    +0.0000         101
iter: 231 06:26:17   -26.003732  -1.77  -1.76    +0.0000         101
iter: 232 06:46:53   -26.006991  -2.09  -3.08    +0.0000         101
iter: 233 07:08:56   -25.988551  -1.45  -1.73    +0.0000         101
iter: 234 07:29:37   -25.991844  -2.02  -1.76    +0.0000         101
iter: 235 07:33:21   -25.969678  -0.84  -4.31c   -0.0000          11
iter: 236 07:34:36   -25.988349  -1.49  -3.02    -0.0000           6
iter: 237 07:55:42   -25.997544  -1.48  -2.10    +0.0000         101
iter: 238 08:16:46   -25.931155  -0.39  -1.76    +0.0000         101
iter: 239 08:37:52   -25.970803  -1.27  -1.91    -0.0000         101
iter: 240 09:00:38   -25.985787  -1.43  -1.73    -0.0000         101
iter: 241 09:20:31   -25.989795  -1.96  -1.75    -0.0000         101
iter: 242 09:36:09   -25.968057  -0.82  -3.84    +0.0000          73
iter: 243 09:37:30   -25.986820  -1.32  -4.44c   +0.0000           7
iter: 244 09:56:59   -25.995862  -1.05  -2.31    +0.0000         101
iter: 245 10:16:28   -25.917315  -0.25  -1.79    +0.0000         101
iter: 246 10:35:56   -25.984341  -1.33  -1.75    +0.0000         101
iter: 247 10:56:47   -26.000644  -1.37  -1.78    +0.0000         101
iter: 248 10:59:40   -25.917166  -0.44  -4.63c   +0.0000          15
iter: 249 11:01:14   -25.962638  -0.78  -4.36c   +0.0000           8
iter: 250 11:20:45   -26.006400  -1.75  -1.77    +0.0000         101
iter: 251 11:40:19   -25.974583  -1.65  -1.83    +0.0000         101
iter: 252 11:43:26   -25.973607  -0.93  -3.49    -0.0000           9
iter: 253 11:45:23   -25.983585  -1.17  -4.17c   -0.0000          10
iter: 254 11:47:53   -25.987612  -1.46  -2.31    -0.0000          13
iter: 255 11:55:38   -25.987638c -1.41  -3.82    -0.0000          40
iter: 256 11:56:14   -25.988555c -1.50  -3.57    -0.0000           3
iter: 257 12:15:48   -25.992336c -1.66  -1.74    -0.0000         101
iter: 258 12:35:21   -25.992962c -2.14  -1.81    -0.0000         101
iter: 259 12:54:53   -25.993875c -2.77  -1.77    -0.0000         101
iter: 260 13:15:49   -25.969657  -0.80  -1.83    +0.0000         101
iter: 261 13:16:59   -25.988527  -1.44  -3.62    +0.0000           6
iter: 262 13:36:33   -25.995516  -2.39  -1.78    -0.0000         101
iter: 263 13:56:07   -25.996612  -2.71  -1.78    +0.0000         101
iter: 264 14:15:40   -25.993938c -1.72  -1.75    -0.0000         101
iter: 265 14:19:22   -25.974830  -0.94  -4.71c   +0.0000          11
