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

User:   aes38@compute-48
Date:   Fri Oct 20 01:56:28 2023
Arch:   x86_64
Pid:    3731104
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fifthext/cg
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 /users/home/aes38/Rydberg/new/ethylene/Real/fifthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: 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: 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: -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: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

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

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 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*296 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: 183.95 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'fr-cg'},
                use_prec: True}
  xc: TPSS

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: 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: -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: Fletcher-Reeves conj. grad. method
       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 264*288*296 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 247.43 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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: 6
Number of atomic orbitals: 80
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   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  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 01:56:45   -27.688588  -0.38  -4.12c   -2.0000           3
iter:   2 01:56:50   -27.703720  -0.83  -3.62    -2.0000           3
iter:   3 01:56:55   -27.708282  -1.06  -4.24c   -2.0000           2
iter:   4 01:56:59   -27.710502  -1.40  -3.44    -2.0000           3
iter:   5 01:57:02   -27.711299c -1.71  -4.11c   -2.0000           2
iter:   6 01:57:07   -27.711556c -1.73  -3.35    -2.0000           3
iter:   7 01:57:10   -27.711810c -1.77  -4.10c   -2.0000           2
iter:   8 01:57:18   -27.712122c -1.79  -3.32    -2.0000           5
iter:   9 01:57:21   -27.712227c -1.76  -3.96    -2.0000           2
iter:  10 01:57:28   -27.712005c -1.51  -3.16    -2.0000           5
iter:  11 01:57:33   -27.710951c -0.93  -3.50    -2.0000           3
iter:  12 01:57:42   -27.703525  +2.87  -3.60    -2.0000           6
iter:  13 01:57:52   -26.597626  +1.57  -4.75c   -2.0000           7
iter:  14 01:58:16   -23.758122  +2.24  -5.18c   -2.0000          16
iter:  15 01:58:32   -19.317522  +2.67  -4.96c   -2.0000          11
iter:  16 01:58:50   -13.503674  +2.67  -4.60c   -2.0000          11
iter:  17 01:59:09    -6.606649  +2.84  -5.10c   -2.0000          12
iter:  18 01:59:29     1.081124  +2.97  -4.73c   -2.0000          12
iter:  19 01:59:48     9.328886  +3.07  -5.75c   -2.0000          13
iter:  20 02:01:48    17.950604  +3.15  -1.75    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  21 02:02:26   -15.405942  +2.52  -4.61c   -2.0000          14
iter:  22 02:02:45   -23.979809  +2.02  -5.39c   -2.0000          13
iter:  23 02:03:03   -26.484364  +1.64  -5.06c   -2.0000          12
iter:  24 02:03:22   -27.777252  +1.09  -5.40c   -2.0000          12
iter:  25 02:03:39   -28.218574  +0.58  -5.41c   -2.0000          12
iter:  26 02:03:57   -28.365331  +0.27  -5.26c   -2.0000          12
iter:  27 02:04:13   -28.431727  +0.06  -5.10c   -2.0000          11
iter:  28 02:04:28   -28.469235  -0.12  -5.37c   -2.0000          10
iter:  29 02:04:47   -28.494101  -0.26  -5.34c   -2.0000          12
iter:  30 02:05:04   -28.511692  -0.47  -4.95c   -2.0000          11
iter:  31 02:05:20   -28.522037  -0.72  -4.64c   -2.0000          11
iter:  32 02:05:36   -28.527396  -0.91  -4.71c   -2.0000          11
iter:  33 02:05:52   -28.530415  -0.98  -5.29c   -2.0000          11
iter:  34 02:06:06   -28.532528c -1.01  -4.76c   -2.0000          10
iter:  35 02:06:22   -28.534325c -1.01  -5.22c   -2.0000          11
iter:  36 02:06:37   -28.536344c -1.00  -5.12c   -2.0000          10
iter:  37 02:06:51   -28.538995c -1.05  -5.22c   -2.0000          10
iter:  38 02:07:05   -28.541680c -1.24  -4.24c   -2.0000           9
iter:  39 02:07:21   -28.543548c -1.48  -4.38c   -2.0000          10
iter:  40 02:07:36   -28.544669c -1.70  -5.02c   -2.0000          10
iter:  41 02:07:49   -28.545332c -1.89  -4.63c   -2.0000           9
iter:  42 02:07:56   -28.545697c -2.09  -5.53c   -2.0000           5
iter:  43 02:08:08   -28.545905c -2.26  -5.23c   -2.0000           8
iter:  44 02:08:22   -28.546045c -2.39  -5.36c   -2.0000          10
iter:  45 02:08:33   -28.546145c -2.48  -5.55c   -2.0000           7
iter:  46 02:08:47   -28.546221c -2.52  -5.02c   -2.0000           9
iter:  47 02:09:05   -28.546286c -2.53  -5.59c   -2.0000          12
iter:  48 02:09:18   -28.546352c -2.55  -5.02c   -2.0000           9
iter:  49 02:09:30   -28.546423c -2.64  -4.87c   -2.0000           8
iter:  50 02:09:38   -28.546490c -2.80  -4.22c   -2.0000           5
iter:  51 02:09:46   -28.546543c -3.02  -5.43c   -2.0000           5
iter:  52 02:09:55   -28.546579c -3.22  -4.84c   -2.0000           6
iter:  53 02:10:03   -28.546600c -3.32  -4.73c   -2.0000           5
iter:  54 02:10:13   -28.546612c -3.32  -5.28c   -2.0000           7
iter:  55 02:10:18   -28.546622c -3.31  -5.59c   -2.0000           3
iter:  56 02:10:20   -28.546632c -3.34  -3.90    -2.0000           1
iter:  57 02:10:27   -28.546644c -3.42  -5.71c   -2.0000           5
iter:  58 02:10:39   -28.546655c -3.54  -5.44c   -2.0000           7
iter:  59 02:10:44   -28.546665c -3.67  -5.55c   -2.0000           3
iter:  60 02:10:45   -28.546673c -3.79  -4.02c   -2.0000           1
iter:  61 02:10:47   -28.546678c -3.91  -4.15c   -2.0000           1
iter:  62 02:10:49   -28.546681c -4.09  -4.30c   -2.0000           1
iter:  63 02:10:50   -28.546684c -4.32  -4.43c   -2.0000           1
iter:  64 02:10:52   -28.546685c -4.56  -4.51c   -2.0000           1
iter:  65 02:10:54   -28.546686c -4.68  -4.54c   -2.0000           1
iter:  66 02:10:55   -28.546686c -4.72  -4.57c   -2.0000           1
iter:  67 02:10:57   -28.546686c -4.74  -4.63c   -2.0000           1
iter:  68 02:10:59   -28.546687c -4.85  -4.72c   -2.0000           1
iter:  69 02:11:00   -28.546687c -4.98  -4.80c   -2.0000           1
iter:  70 02:11:02   -28.546687c -5.16  -4.86c   -2.0000           1
iter:  71 02:11:04   -28.546687c -5.28  -4.94c   -2.0000           1
iter:  72 02:11:06   -28.546687c -5.39  -5.01c   -2.0000           1
iter:  73 02:11:07   -28.546687c -5.27  -5.07c   -2.0000           1
iter:  74 02:11:09   -28.546687c -5.24  -5.12c   -2.0000           1
iter:  75 02:11:11   -28.546687c -5.17  -5.15c   -2.0000           1
iter:  76 02:11:12   -28.546686c -5.02  -5.14c   -2.0000           1
iter:  77 02:11:14   -28.546686c -4.93  -5.09c   -2.0000           1
iter:  78 02:11:16   -28.546686c -4.86  -5.06c   -2.0000           1
iter:  79 02:11:17   -28.546686c -4.92  -5.04c   -2.0000           1
iter:  80 02:11:19   -28.546686c -4.64  -5.03c   -2.0000           1
iter:  81 02:11:21   -28.546686c -4.41  -4.89c   -2.0000           1
iter:  82 02:11:23   -28.546685c -4.18  -4.73c   -2.0000           1
iter:  83 02:11:24   -28.546684c -3.98  -4.54c   -2.0000           1
iter:  84 02:11:29   -28.546682c -3.72  -5.48c   -2.0000           3
iter:  85 02:11:36   -28.546677c -3.35  -3.98    -2.0000           4
iter:  86 02:11:46   -28.546650c -2.77  -5.13c   -2.0000           7
iter:  87 02:12:01   -28.546339c -1.75  -4.31c   -2.0000          10
iter:  88 02:12:18   -28.525524  +0.04  -4.17c   -2.0000          12
iter:  89 02:12:39   -28.296237  +1.07  -5.39c   -2.0000          13
iter:  90 02:13:03   -27.803903  +1.51  -4.52c   -2.0000          15
iter:  91 02:13:31   -27.127512  +1.75  -4.83c   -2.0000          19
iter:  92 02:15:59   -26.174585  +1.04  -1.88    -2.0000         101
iter:  93 02:18:25   -26.021287  +1.20  -1.85    -2.0000         101
iter:  94 02:20:53   -25.830144  +1.35  -1.84    -2.0000         101
iter:  95 02:21:08   -21.211152  +1.90  -4.91c   -2.0000           5
iter:  96 02:21:17   -22.616676  +1.45  -4.71c   -2.0000           6
iter:  97 02:21:25   -23.323107  +1.17  -4.41c   -2.0000           5
iter:  98 02:21:32   -23.779173  +1.11  -4.66c   -2.0000           5
iter:  99 02:24:00   -24.126608  +1.19  -2.50    -2.0000         101
iter: 100 02:26:32   -24.365613  +0.59  -2.56    -2.0000           5
iter: 101 02:26:40   -24.619680  +0.64  -5.23c   -2.0000           5
iter: 102 02:26:47   -24.858728  +0.93  -4.81c   -2.0000           5
iter: 103 02:26:58   -25.155845  +0.99  -4.42c   -2.0000           7
iter: 104 02:29:26   -25.552491  +1.42  -1.85    -2.0000         101
iter: 105 02:32:38   -26.159857  +1.54  -4.43c   -2.0000          30
iter: 106 02:33:20   -26.959575  +0.53  -4.28c   -2.0000          29
iter: 107 02:33:50   -27.124905  -0.10  -4.07c   -2.0000          21
iter: 108 02:34:20   -27.175863  -0.42  -4.89c   -2.0000          20
iter: 109 02:34:50   -27.190509  -0.34  -4.91c   -2.0000          21
iter: 110 02:35:23   -27.206581  -0.36  -4.86c   -2.0000          21
iter: 111 02:35:48   -27.229551  -0.34  -4.30c   -2.0000          17
iter: 112 02:36:17   -27.260764  -0.29  -4.35c   -2.0000          20
iter: 113 02:36:50   -27.299144  -0.09  -5.21c   -2.0000          23
iter: 114 02:37:25   -27.342495  +0.15  -4.28c   -2.0000          24
iter: 115 02:38:04   -27.401895  +0.41  -2.89    -2.0000          26
iter: 116 02:38:34   -27.482167  +0.64  -4.28c   -2.0000          21
iter: 117 02:38:49   -27.542393  +0.69  -4.12c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 02:39:18   -25.428100  +1.61  -4.72c   -2.0000          14
iter: 119 02:39:40   -25.902602  +0.60  -4.57c   -2.0000          15
iter: 120 02:39:58   -26.018754  +0.73  -4.76c   -2.0000          12
iter: 121 02:40:37   -26.125072  +0.75  -2.79    -2.0000          25
iter: 122 02:43:11   -26.251253  +0.26  -1.78    -2.0000         101
iter: 123 02:46:05   -26.406333  +0.08  -4.15c   -2.0000          13
iter: 124 02:46:28   -26.497079  -0.04  -4.16c   -2.0000          16
iter: 125 02:46:44   -26.564767  -0.06  -3.30    -2.0000          11
iter: 126 02:46:59   -26.640330  -0.03  -1.80    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 02:47:15   -26.378620  +1.18  -0.91    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 128 02:47:31   -26.430232  +1.06  -1.02    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 02:47:53   -26.686102  -0.20  -3.66    -2.0000           6
iter: 130 02:48:00   -26.722360  -0.06  -3.59    -2.0000           5
iter: 131 02:48:09   -26.756810  +1.03  -4.03c   -2.0000           6
iter: 132 02:48:19   -26.727310  +0.93  -4.24c   -2.0000           6
iter: 133 02:48:28   -26.777289  +0.96  -3.90    -2.0000           6
iter: 134 02:48:38   -26.933925  +0.56  -4.13c   -2.0000           7
iter: 135 02:48:50   -27.006261  +0.67  -3.73    -2.0000           8
iter: 136 02:49:05   -27.048074  +0.77  -4.03c   -2.0000           9
iter: 137 02:49:21   -27.112889  +0.71  -3.35    -2.0000           8
iter: 138 02:49:37   -27.183187  +0.58  -4.54c   -2.0000          11
iter: 139 02:49:53   -27.228292  +0.47  -4.08c   -2.0000          11
iter: 140 02:50:09   -27.253527  +0.58  -4.41c   -2.0000          10
iter: 141 02:50:22   -27.280966  +0.64  -4.32c   -2.0000           9
iter: 142 02:50:38   -27.306112  +0.60  -4.45c   -2.0000          10
iter: 143 02:50:53   -27.316224  +0.65  -4.56c   -2.0000          10
iter: 144 02:51:07   -27.314245  +0.76  -4.02c   -2.0000          10
iter: 145 02:51:22   -27.299044  +0.87  -4.16c   -2.0000          10
iter: 146 02:51:38   -27.253379  +0.99  -4.20c   -2.0000          10
iter: 147 02:51:53   -27.164045  +1.10  -4.08c   -2.0000          10
iter: 148 02:52:08   -27.091060  +1.12  -3.43    -2.0000          10
iter: 149 02:52:22   -27.058980  +1.07  -1.94    -2.0000          10
iter: 150 02:52:38   -27.038898  +1.04  -3.80    -2.0000          11
iter: 151 02:52:53   -27.001580  +1.07  -4.59c   -2.0000          10
iter: 152 02:53:07   -26.953473  +1.14  -3.36    -2.0000          10
iter: 153 02:53:24   -26.918679  +1.14  -4.43c   -2.0000          11
iter: 154 02:53:40   -26.904810  +1.13  -4.37c   -2.0000          10
iter: 155 02:53:56   -26.899408  +1.08  -4.34c   -2.0000          10
iter: 156 02:54:12   -26.890305  +1.06  -4.56c   -2.0000          11
iter: 157 02:54:29   -26.876012  +1.06  -4.47c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 158 02:54:53   -26.449473  +0.89  -1.85    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 159 02:55:25   -26.706961  +0.21  -3.58    -2.0000           8
iter: 160 02:55:39   -26.771304  +0.22  -3.77    -2.0000           8
iter: 161 02:55:54   -26.809141  +0.31  -4.70c   -2.0000          10
iter: 162 02:56:08   -26.863351  +0.37  -4.70c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 163 02:58:49   -26.969574  +0.12  -1.93    -2.0000         101
iter: 164 02:59:08   -27.044128  +0.68  -3.99    -2.0000          13
iter: 165 02:59:21   -27.107978  +0.64  -3.38    -2.0000           9
iter: 166 02:59:36   -27.179898  +0.40  -3.82    -2.0000           9
iter: 167 02:59:51   -27.229700  +0.30  -3.84    -2.0000          10
iter: 168 03:00:05   -27.266712  +0.40  -3.64    -2.0000           8
iter: 169 03:00:18   -27.301443  +0.41  -3.81    -2.0000           9
iter: 170 03:00:31   -27.347348  +0.37  -4.43c   -2.0000           8
iter: 171 03:00:43   -27.396109  +0.46  -4.35c   -2.0000           8
iter: 172 03:00:55   -27.436147  +0.33  -4.40c   -2.0000           8
iter: 173 03:01:06   -27.462554  +0.34  -4.46c   -2.0000           8
iter: 174 03:01:18   -27.481328  +0.39  -4.41c   -2.0000           8
iter: 175 03:01:31   -27.498262  +0.41  -4.20c   -2.0000           8
iter: 176 03:01:44   -27.512537  +0.37  -4.47c   -2.0000           9
iter: 177 03:02:00   -27.514692  +0.37  -3.88    -2.0000          11
iter: 178 03:02:18   -27.497869  +0.53  -4.09c   -2.0000          12
iter: 179 03:02:37   -27.402433  +0.74  -4.08c   -2.0000          11
iter: 180 03:02:50   -27.301254  +0.72  -4.53c   -2.0000           9
iter: 181 03:03:03   -27.180143  +0.75  -4.83c   -2.0000           9
iter: 182 03:03:15   -27.058403  +0.70  -4.60c   -2.0000           8
iter: 183 03:03:30   -26.931989  +0.74  -4.52c   -2.0000           9
iter: 184 03:03:41   -26.826634  +0.77  -2.42    -2.0000           8
iter: 185 03:04:00   -26.756838  +0.75  -5.51c   -2.0000          12
iter: 186 03:04:21   -26.699683  +0.87  -4.54c   -2.0000          14
iter: 187 03:04:37   -26.654483  +0.79  -2.86    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 188 03:05:11   -25.626837  +1.63  -4.38c   -2.0000          17
iter: 189 03:07:45   -26.183535  +0.91  -1.97    -2.0000         101
iter: 190 03:10:35   -26.289944  +0.40  -4.72c   -2.0000          14
iter: 191 03:10:51   -26.388035  +0.19  -4.45c   -2.0000          11
iter: 192 03:11:01   -26.440815  +0.04  -3.58    -2.0000           7
iter: 193 03:11:10   -26.478324  -0.03  -2.81    -2.0000           6
iter: 194 03:11:21   -26.515202  +0.16  -3.96    -2.0000           7
iter: 195 03:11:35   -26.561374  +0.17  -1.86    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 196 03:12:06   -26.564049  +0.75  -0.89    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 197 03:12:23   -26.650340  +1.33  -0.98    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 198 03:12:47   -26.783809  +0.52  -4.38c   -2.0000           7
iter: 199 03:12:56   -26.897588  +0.60  -3.26    -2.0000           6
iter: 200 03:13:07   -26.982139  +0.56  -3.71    -2.0000           7
iter: 201 03:13:16   -27.059361  +0.33  -3.57    -2.0000           6
iter: 202 03:13:28   -27.119595  +0.43  -3.81    -2.0000           8
iter: 203 03:13:40   -27.173023  +0.18  -4.28c   -2.0000           8
iter: 204 03:13:50   -27.216304  +0.30  -4.23c   -2.0000           7
iter: 205 03:14:02   -27.251833  +0.46  -3.86    -2.0000           7
iter: 206 03:14:20   -27.282830  +0.30  -4.44c   -2.0000          10
iter: 207 03:14:33   -27.304803  +0.01  -4.07c   -2.0000           9
iter: 208 03:14:43   -27.319157  -0.03  -3.64    -2.0000           7
iter: 209 03:14:57   -27.329495  +0.10  -4.39c   -2.0000           9
iter: 210 03:15:10   -27.342284  -0.13  -3.91    -2.0000           9
iter: 211 03:15:22   -27.353172  -0.13  -4.06c   -2.0000           8
iter: 212 03:15:32   -27.360721  +0.01  -4.19c   -2.0000           7
iter: 213 03:15:43   -27.369956  -0.06  -4.42c   -2.0000           7
iter: 214 03:15:52   -27.379948  +0.10  -4.21c   -2.0000           6
iter: 215 03:16:02   -27.395549  +0.12  -4.53c   -2.0000           7
iter: 216 03:16:16   -27.414384  +0.07  -3.93    -2.0000          10
iter: 217 03:16:30   -27.432151  +0.20  -3.85    -2.0000           9
iter: 218 03:16:47   -27.454461  +0.23  -4.31c   -2.0000          12
iter: 219 03:16:57   -27.481900  +0.24  -4.46c   -2.0000           7
iter: 220 03:17:12   -27.509626  +0.30  -4.07c   -2.0000          10
iter: 221 03:17:25   -27.535652  +0.29  -4.57c   -2.0000           9
iter: 222 03:17:42   -27.550764  +0.34  -4.29c   -2.0000          12
iter: 223 03:17:58   -27.548684  +0.43  -3.60    -2.0000          11
iter: 224 03:18:12   -27.524122  +0.48  -4.24c   -2.0000           9
iter: 225 03:18:26   -27.459983  +0.59  -4.32c   -2.0000           9
iter: 226 03:18:39   -27.359032  +0.66  -4.08c   -2.0000           9
iter: 227 03:18:52   -27.245963  +0.69  -4.46c   -2.0000           9
iter: 228 03:19:06   -27.138846  +0.72  -4.76c   -2.0000          10
iter: 229 03:19:18   -27.053701  +0.76  -3.79    -2.0000           8
iter: 230 03:19:30   -27.001239  +0.76  -3.92    -2.0000           8
iter: 231 03:19:43   -26.978386  +0.73  -4.69c   -2.0000           9
iter: 232 03:19:56   -26.976764  +0.70  -4.04c   -2.0000           9
iter: 233 03:20:11   -26.994654  +0.75  -4.24c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 234 03:20:49   -25.460055  +2.06  -3.60    -2.0000          19
iter: 235 03:23:18   -26.391927  +0.59  -1.77    -2.0000         101
iter: 236 03:23:51   -26.374756  +0.18  -4.48c   -2.0000          10
iter: 237 03:26:26   -26.440740  +0.51  -1.93    -2.0000         101
iter: 238 03:26:41   -26.518297  +0.26  -5.12c   -2.0000           7
iter: 239 03:26:50   -26.560851  +0.63  -4.38c   -2.0000           6
iter: 240 03:26:57   -26.612417  +0.30  -4.30c   -2.0000           5
iter: 241 03:27:05   -26.646982  +0.43  -4.60c   -2.0000           5
iter: 242 03:27:12   -26.688901  +0.42  -4.57c   -2.0000           5
iter: 243 03:27:20   -26.729956  +0.50  -4.29c   -2.0000           5
iter: 244 03:27:26   -26.775481  +0.61  -3.68    -2.0000           4
iter: 245 03:27:49   -26.838993  +0.64  -3.27    -2.0000          16
iter: 246 03:30:20   -26.911391  +0.72  -1.95    -2.0000         101
iter: 247 03:30:32   -26.992700  +0.78  -4.01c   -2.0000           8
iter: 248 03:30:45   -27.086265  +0.84  -4.44c   -2.0000           9
iter: 249 03:30:58   -27.174209  +0.93  -4.30c   -2.0000           9
iter: 250 03:31:11   -27.240116  +1.00  -4.40c   -2.0000           9
iter: 251 03:31:26   -27.279017  +0.90  -2.81    -2.0000          10
iter: 252 03:31:45   -27.247154  +0.90  -4.56c   -2.0000          11
iter: 253 03:31:59   -27.136540  +1.01  -4.19c   -2.0000          10
iter: 254 03:32:13   -26.984981  +1.02  -4.40c   -2.0000           9
iter: 255 03:32:25   -26.815781  +1.01  -4.55c   -2.0000           8
iter: 256 03:32:37   -26.651871  +1.07  -3.20    -2.0000           8
iter: 257 03:32:55   -26.544373  +1.04  -4.12c   -2.0000          11
iter: 258 03:33:14   -26.513393  +0.95  -3.49    -2.0000          13
iter: 259 03:33:30   -26.547101  +0.92  -4.08c   -2.0000          10
iter: 260 03:33:50   -26.634047  +0.79  -5.17c   -2.0000          12
iter: 261 03:34:07   -26.737586  +0.65  -4.63c   -2.0000          12
iter: 262 03:34:22   -26.831865  +0.53  -3.74    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 263 03:34:45   -26.054591  +1.75  -1.83    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 264 03:37:24   -26.416967  +0.89  -4.04c   -2.0000           7
iter: 265 03:37:37   -26.442235  +0.89  -4.58c   -2.0000           9
iter: 266 03:37:49   -26.494994  +0.59  -4.78c   -2.0000           8
iter: 267 03:37:59   -26.528604  +0.64  -4.00c   -2.0000           7
iter: 268 03:38:11   -26.579011  +0.36  -4.73c   -2.0000           8
iter: 269 03:38:22   -26.602068  +0.46  -4.06c   -2.0000           8
iter: 270 03:38:35   -26.630291  +0.42  -3.82    -2.0000           8
iter: 271 03:38:48   -26.668718  +0.41  -4.42c   -2.0000           9
iter: 272 03:39:03   -26.711623  +0.48  -4.49c   -2.0000           9
iter: 273 03:39:19   -26.757084  +0.46  -4.14c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 274 03:39:49   -26.811980  +0.29  -1.79    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 275 03:40:07   -26.758208  +0.84  -0.97    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 276 03:40:32   -26.385490  +1.19  -2.47    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 277 03:41:02   -26.817666  +1.59  -3.11    -2.0000          11
iter: 278 03:41:12   -26.577325  +1.56  -4.13c   -2.0000           6
iter: 279 03:41:22   -26.530770  +1.48  -3.76    -2.0000           7
iter: 280 03:41:35   -26.709967  +1.18  -4.85c   -2.0000           9
iter: 281 03:41:49   -26.805092  +1.05  -4.20c   -2.0000           9
iter: 282 03:42:06   -26.800252  +1.25  -4.90c   -2.0000          12
iter: 283 03:42:21   -26.808116  +1.27  -2.78    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 284 03:42:43   -27.101376  +0.26  -3.98    -2.0000           8
iter: 285 03:42:58   -27.138135  +0.42  -4.87c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 286 03:43:17   -26.928560  +0.36  -3.99    -2.0000           7
iter: 287 03:43:27   -26.951096  +0.53  -4.08c   -2.0000           7
iter: 288 03:43:37   -26.972555  +0.08  -3.35    -2.0000           7
iter: 289 03:43:49   -26.972997  +0.51  -4.92c   -2.0000           8
iter: 290 03:44:02   -26.986267  +0.54  -3.04    -2.0000           9
iter: 291 03:44:17   -27.009647  +0.26  -4.77c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 292 03:44:37   -27.165342  -0.19  -3.59    -2.0000           6
iter: 293 03:44:45   -27.185655  +0.05  -4.02c   -2.0000           6
iter: 294 03:44:54   -27.205725  -0.26  -4.02c   -2.0000           6
iter: 295 03:45:08   -27.220612  -0.26  -4.67c   -2.0000           8
iter: 296 03:45:17   -27.231712  -0.11  -3.65    -2.0000           6
iter: 297 03:45:26   -27.242093  -0.19  -3.85    -2.0000           6
iter: 298 03:45:35   -27.249234  -0.12  -3.75    -2.0000           6
iter: 299 03:45:44   -27.255680  -0.10  -4.42c   -2.0000           6
iter: 300 03:45:53   -27.262803  -0.12  -4.50c   -2.0000           6
iter: 301 03:46:02   -27.270549  -0.05  -4.45c   -2.0000           6
iter: 302 03:46:12   -27.280629  -0.05  -4.54c   -2.0000           7
iter: 303 03:46:21   -27.292321  -0.08  -3.91    -2.0000           6
iter: 304 03:46:30   -27.303293  -0.06  -4.01c   -2.0000           6
iter: 305 03:46:40   -27.313038  -0.01  -4.17c   -2.0000           7
iter: 306 03:46:49   -27.321655  +0.07  -3.53    -2.0000           6
iter: 307 03:46:58   -27.329793  +0.20  -3.92    -2.0000           6
iter: 308 03:47:07   -27.339813  +0.36  -3.96    -2.0000           6
iter: 309 03:47:18   -27.357320  +0.53  -4.56c   -2.0000           8
iter: 310 03:47:30   -27.376255  +0.70  -4.64c   -2.0000           8
iter: 311 03:47:43   -27.377303  +0.76  -4.13c   -2.0000           9
iter: 312 03:47:55   -27.355319  +0.76  -4.34c   -2.0000           8
iter: 313 03:48:09   -27.309262  +0.80  -4.64c   -2.0000           8
iter: 314 03:48:19   -27.248332  +0.84  -4.41c   -2.0000           7
iter: 315 03:48:31   -27.186151  +0.85  -4.85c   -2.0000           8
iter: 316 03:48:39   -27.130981  +0.85  -4.46c   -2.0000           6
iter: 317 03:48:50   -27.083982  +0.86  -4.35c   -2.0000           7
iter: 318 03:49:00   -27.041423  +0.88  -3.57    -2.0000           7
iter: 319 03:49:10   -26.997383  +0.90  -4.50c   -2.0000           7
iter: 320 03:49:22   -26.961224  +0.93  -3.88    -2.0000           8
iter: 321 03:49:37   -26.970522  +0.89  -4.72c   -2.0000           9
iter: 322 03:49:49   -27.038940  +0.77  -3.46    -2.0000           8
iter: 323 03:50:02   -27.132558  +0.67  -5.11c   -2.0000           8
iter: 324 03:50:15   -27.232216  +0.67  -4.87c   -2.0000           9
iter: 325 03:50:30   -27.338550  +0.67  -4.73c   -2.0000          10
iter: 326 03:50:43   -27.442279  +0.55  -4.26c   -2.0000           9
iter: 327 03:53:14   -27.512545  +0.63  -1.84    -2.0000         101
iter: 328 03:53:30   -27.617574  +1.19  -1.82    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 329 03:54:05   -27.497914  +0.95  -4.30c   -2.0000          14
iter: 330 03:54:17   -27.627749  -0.21  -3.38    -2.0000           8
iter: 331 03:54:24   -27.640354  +0.16  -4.02c   -2.0000           5
iter: 332 03:54:34   -27.659898  -0.25  -3.50    -2.0000           7
iter: 333 03:54:50   -27.671026  -0.35  -4.27c   -2.0000           9
iter: 334 03:55:04   -27.678555  -0.51  -3.71    -2.0000           9
iter: 335 03:55:20   -27.684135  -0.31  -4.30c   -2.0000          11
iter: 336 03:55:37   -27.690905  -0.37  -3.29    -2.0000          12
iter: 337 03:55:52   -27.693410  -0.30  -4.02c   -2.0000          10
iter: 338 03:56:05   -27.695050c -0.43  -4.14c   -2.0000           9
iter: 339 03:56:18   -27.697160c -0.54  -2.53    -2.0000           8
iter: 340 03:56:31   -27.698226c -0.57  -3.47    -2.0000           8
iter: 341 03:56:42   -27.698335c -0.41  -3.60    -2.0000           8
iter: 342 03:56:56   -27.700448c -0.64  -3.30    -2.0000           8
iter: 343 03:57:09   -27.700814c -0.50  -4.23c   -2.0000           9
iter: 344 03:57:22   -27.700817c -0.46  -4.81c   -2.0000           9
iter: 345 03:57:35   -27.703097c -0.62  -4.10c   -2.0000           9
iter: 346 03:57:47   -27.703693c -0.63  -3.79    -2.0000           8
iter: 347 03:57:57   -27.704106c -0.55  -3.28    -2.0000           7
iter: 348 03:58:11   -27.704751c -0.68  -4.76c   -2.0000           9
iter: 349 03:58:16   -27.704453c -0.55  -3.93    -2.0000           3
iter: 350 03:58:26   -27.705306c -0.69  -3.89    -2.0000           7
iter: 351 03:58:37   -27.705717c -0.65  -4.36c   -2.0000           7
iter: 352 03:58:48   -27.706081c -0.63  -4.18c   -2.0000           7
iter: 353 03:58:58   -27.706180c -0.65  -4.20c   -2.0000           7
iter: 354 03:59:08   -27.706843c -0.74  -2.76    -2.0000           7
iter: 355 03:59:18   -27.706874c -0.68  -4.19c   -2.0000           7
iter: 356 03:59:23   -27.706682c -0.71  -3.97    -2.0000           3
iter: 357 03:59:35   -27.706806c -0.74  -4.04c   -2.0000           7
iter: 358 03:59:45   -27.707332c -0.78  -3.40    -2.0000           7
iter: 359 03:59:54   -27.707561c -0.77  -3.40    -2.0000           6
iter: 360 04:00:02   -27.707822c -0.78  -4.65c   -2.0000           5
iter: 361 04:00:09   -27.708580c -0.89  -3.99    -2.0000           5
iter: 362 04:00:17   -27.708854c -0.83  -4.51c   -2.0000           5
iter: 363 04:00:27   -27.709015c -0.80  -3.81    -2.0000           7
iter: 364 04:00:37   -27.709436c -0.90  -3.73    -2.0000           7
iter: 365 04:00:42   -27.709487c -0.81  -4.17c   -2.0000           3
iter: 366 04:00:52   -27.709110c -0.75  -3.39    -2.0000           7
iter: 367 04:01:02   -27.708873c -0.74  -4.52c   -2.0000           6
iter: 368 04:01:11   -27.708572c -0.66  -4.23c   -2.0000           6
iter: 369 04:01:19   -27.708615c -0.74  -4.41c   -2.0000           5
iter: 370 04:01:26   -27.708402c -0.72  -4.39c   -2.0000           5
iter: 371 04:01:31   -27.708264c -0.71  -4.14c   -2.0000           3
iter: 372 04:01:38   -27.708156c -0.72  -4.30c   -2.0000           5
iter: 373 04:01:43   -27.707862c -0.69  -4.15c   -2.0000           3
iter: 374 04:01:50   -27.707337c -0.63  -4.87c   -2.0000           5
iter: 375 04:01:57   -27.706907c -0.60  -4.75c   -2.0000           5
iter: 376 04:02:05   -27.706645c -0.60  -4.80c   -2.0000           5
iter: 377 04:02:12   -27.706090c -0.55  -3.69    -2.0000           4
iter: 378 04:02:18   -27.705450c -0.51  -3.61    -2.0000           4
iter: 379 04:02:25   -27.704945c -0.49  -4.71c   -2.0000           5
iter: 380 04:02:32   -27.704527c -0.47  -4.77c   -2.0000           5
iter: 381 04:02:40   -27.704005c -0.45  -3.52    -2.0000           5
iter: 382 04:02:47   -27.703240c -0.43  -4.34c   -2.0000           5
iter: 383 04:02:57   -27.702817c -0.43  -3.57    -2.0000           7
iter: 384 04:03:02   -27.702413c -0.41  -3.98    -2.0000           3
iter: 385 04:03:08   -27.701626c -0.39  -4.10c   -2.0000           4
iter: 386 04:03:15   -27.700674c -0.36  -3.25    -2.0000           5
iter: 387 04:03:23   -27.700041c -0.35  -4.05c   -2.0000           5
iter: 388 04:03:32   -27.699725c -0.35  -3.36    -2.0000           6
iter: 389 04:03:41   -27.699252c -0.34  -3.58    -2.0000           6
iter: 390 04:03:49   -27.698533c -0.31  -3.73    -2.0000           5
iter: 391 04:03:58   -27.697625c -0.27  -3.45    -2.0000           6
iter: 392 04:04:04   -27.696883c -0.26  -3.74    -2.0000           4
iter: 393 04:04:13   -27.695925c -0.21  -3.56    -2.0000           6
iter: 394 04:04:20   -27.694990c -0.17  -3.80    -2.0000           5
iter: 395 04:04:30   -27.694069c -0.15  -4.02c   -2.0000           7
iter: 396 04:04:41   -27.693263c -0.12  -4.38c   -2.0000           7
iter: 397 04:04:48   -27.692652c -0.10  -3.88    -2.0000           5
iter: 398 04:04:57   -27.692376c -0.09  -3.57    -2.0000           6
iter: 399 04:05:09   -27.692583c -0.07  -3.87    -2.0000           8
iter: 400 04:05:24   -27.692725c -0.05  -4.32c   -2.0000          10
iter: 401 04:05:39   -27.688485c +0.24  -2.91    -2.0000          10
iter: 402 04:05:50   -27.666042  +0.47  -3.75    -2.0000           8
iter: 403 04:06:02   -27.644568  +0.54  -4.59c   -2.0000           8
iter: 404 04:06:12   -27.622764  +0.60  -4.38c   -2.0000           7
iter: 405 04:06:21   -27.559016  +0.84  -3.71    -2.0000           6
iter: 406 04:06:32   -27.407571  +1.11  -4.29c   -2.0000           7
iter: 407 04:06:43   -27.032730  +1.40  -3.61    -2.0000           8
iter: 408 04:06:56   -26.560462  +1.59  -3.91    -2.0000           9
iter: 409 04:07:11   -26.186038  +1.64  -4.81c   -2.0000          10
iter: 410 04:07:38   -25.971856  +1.63  -4.00    -2.0000          18
iter: 411 04:07:59   -25.881753  +1.58  -3.49    -2.0000          13
iter: 412 04:08:14   -25.880151  +1.52  -4.75c   -2.0000          10
iter: 413 04:08:27   -25.896361  +1.48  -4.23c   -2.0000           9
iter: 414 04:08:40   -25.925527  +1.49  -4.16c   -2.0000           9
iter: 415 04:08:56   -25.972123  +1.52  -4.72c   -2.0000          11
iter: 416 04:09:12   -26.054844  +1.57  -4.87c   -2.0000          10
iter: 417 04:09:26   -26.188890  +1.61  -4.91c   -2.0000          10
iter: 418 04:09:41   -26.368954  +1.63  -4.93c   -2.0000          10
iter: 419 04:09:59   -26.566040  +1.62  -4.52c   -2.0000          12
iter: 420 04:10:15   -26.729481  +1.61  -5.14c   -2.0000          11
iter: 421 04:10:34   -26.836073  +1.59  -5.48c   -2.0000          12
iter: 422 04:10:54   -26.891672  +1.56  -5.58c   -2.0000          12
iter: 423 04:11:11   -26.915148  +1.51  -5.37c   -2.0000          12
iter: 424 04:11:35   -26.922823  +1.47  -5.98c   -2.0000          16
iter: 425 04:11:58   -26.948964  +1.46  -5.11c   -2.0000          15
iter: 426 04:12:20   -27.062973  +1.42  -5.35c   -2.0000          15
iter: 427 04:12:34   -27.262053  +1.41  -3.56    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 428 04:12:56   -26.819053  +1.53  -4.29c   -2.0000           9
iter: 429 04:13:07   -27.090740  +0.55  -4.71c   -2.0000           8
iter: 430 04:13:21   -27.133838  +0.87  -4.64c   -2.0000           8
iter: 431 04:13:33   -27.205968  +0.54  -4.83c   -2.0000           8
iter: 432 04:13:46   -27.242779  +0.61  -4.60c   -2.0000           8
iter: 433 04:13:58   -27.275267  +0.57  -4.35c   -2.0000           8
iter: 434 04:14:10   -27.308482  +0.37  -4.41c   -2.0000           8
iter: 435 04:14:21   -27.337117  +0.36  -4.35c   -2.0000           8
iter: 436 04:14:33   -27.368472  +0.17  -5.14c   -2.0000           8
iter: 437 04:14:45   -27.389255  +0.12  -4.55c   -2.0000           8
iter: 438 04:14:57   -27.409510  -0.12  -4.82c   -2.0000           8
iter: 439 04:15:09   -27.421488  -0.06  -4.99c   -2.0000           8
iter: 440 04:15:21   -27.434070  -0.15  -4.73c   -2.0000           8
iter: 441 04:15:33   -27.442901  -0.02  -4.54c   -2.0000           8
iter: 442 04:15:44   -27.453318  -0.01  -4.28c   -2.0000           8
iter: 443 04:15:58   -27.462355  +0.10  -4.09c   -2.0000           9
iter: 444 04:16:12   -27.471449  +0.25  -5.13c   -2.0000           9
iter: 445 04:16:25   -27.485099  +0.30  -4.75c   -2.0000           9
iter: 446 04:16:38   -27.491227  +0.49  -5.03c   -2.0000           9
iter: 447 04:16:53   -27.479907  +0.67  -5.28c   -2.0000          10
iter: 448 04:17:08   -27.451974  +0.68  -5.11c   -2.0000          10
iter: 449 04:17:24   -27.389269  +0.88  -5.09c   -2.0000          11
iter: 450 04:17:39   -27.312229  +1.02  -5.12c   -2.0000          10
iter: 451 04:17:54   -27.260578  +0.73  -4.63c   -2.0000          10
iter: 452 04:18:08   -27.204335  +0.78  -4.17c   -2.0000          10
iter: 453 04:18:25   -27.178371  +0.73  -5.13c   -2.0000          10
iter: 454 04:20:57   -27.131361  +1.33  -1.82    -2.0000         101
iter: 455 04:21:12   -27.116019  +0.90  -4.18c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 456 04:22:03   -25.057400  +2.16  -3.72    -2.0000          30
iter: 457 04:22:41   -26.610690  +1.20  -4.37c   -2.0000          25
iter: 458 04:23:09   -27.053477  +1.45  -1.80    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 459 04:23:43   -27.329362  +1.11  -1.90    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 460 04:24:05   -24.113273  +2.62  -1.92    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 461 04:24:21   -26.620535  +2.07  -0.98    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 462 04:24:47   -27.066061  +0.92  -3.73    -2.0000          13
iter: 463 04:25:01   -27.205856  +0.41  -3.58    -2.0000           9
iter: 464 04:27:26   -27.245930  +0.64  -1.86    -2.0000         101
iter: 465 04:27:40   -26.006499  +1.64  -3.31    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 466 04:28:00   -27.825481  +0.49  -4.49c   -2.0000           6
iter: 467 04:28:09   -27.967067  +0.74  -4.31c   -2.0000           6
iter: 468 04:28:19   -28.101421  +0.37  -4.45c   -2.0000           7
iter: 469 04:28:28   -28.207744  +0.43  -4.29c   -2.0000           6
iter: 470 04:28:36   -28.302373  +0.12  -4.44c   -2.0000           6
iter: 471 04:28:47   -28.363286  -0.17  -4.97c   -2.0000           7
iter: 472 04:28:57   -28.400692  -0.01  -5.13c   -2.0000           7
iter: 473 04:29:06   -28.433462  -0.27  -4.67c   -2.0000           6
iter: 474 04:29:15   -28.457160  -0.37  -4.82c   -2.0000           6
iter: 475 04:29:22   -28.475749  -0.57  -3.62    -2.0000           5
iter: 476 04:29:31   -28.490073  -0.55  -5.09c   -2.0000           6
iter: 477 04:29:41   -28.501783  -0.60  -4.99c   -2.0000           6
iter: 478 04:29:50   -28.511272  -0.81  -4.82c   -2.0000           6
iter: 479 04:30:00   -28.518047  -0.89  -5.02c   -2.0000           6
iter: 480 04:30:10   -28.523252  -0.86  -4.22c   -2.0000           5
iter: 481 04:30:17   -28.528068  -0.95  -3.94    -2.0000           5
iter: 482 04:30:25   -28.532328  -1.08  -3.74    -2.0000           5
iter: 483 04:30:32   -28.535743  -1.16  -4.00    -2.0000           5
iter: 484 04:30:39   -28.538384  -1.28  -4.08c   -2.0000           5
iter: 485 04:30:47   -28.540395c -1.26  -4.16c   -2.0000           5
iter: 486 04:30:54   -28.542124c -1.54  -4.28c   -2.0000           5
iter: 487 04:31:02   -28.543272c -1.67  -4.49c   -2.0000           5
iter: 488 04:31:09   -28.544051c -1.72  -4.55c   -2.0000           5
iter: 489 04:31:16   -28.544662c -1.90  -4.67c   -2.0000           5
iter: 490 04:31:24   -28.545099c -1.98  -4.88c   -2.0000           5
iter: 491 04:31:31   -28.545422c -2.22  -4.96c   -2.0000           5
iter: 492 04:31:37   -28.545637c -2.21  -4.53c   -2.0000           4
iter: 493 04:31:45   -28.545825c -2.31  -4.94c   -2.0000           5
iter: 494 04:31:51   -28.545983c -2.47  -4.91c   -2.0000           4
iter: 495 04:31:58   -28.546100c -2.50  -4.48c   -2.0000           5
iter: 496 04:32:06   -28.546198c -2.60  -3.66    -2.0000           4
iter: 497 04:32:12   -28.546280c -2.66  -4.32c   -2.0000           4
iter: 498 04:32:19   -28.546350c -2.79  -4.38c   -2.0000           4
iter: 499 04:32:25   -28.546404c -2.89  -4.12c   -2.0000           4
iter: 500 04:32:31   -28.546448c -2.95  -4.29c   -2.0000           4
iter: 501 04:32:39   -28.546485c -3.01  -4.27c   -2.0000           4
iter: 502 04:32:45   -28.546519c -3.11  -4.23c   -2.0000           4
iter: 503 04:32:51   -28.546547c -3.16  -4.10c   -2.0000           4
iter: 504 04:32:57   -28.546572c -3.18  -3.96    -2.0000           4
iter: 505 04:33:03   -28.546596c -3.26  -4.52c   -2.0000           4
iter: 506 04:33:11   -28.546615c -3.34  -4.78c   -2.0000           4
iter: 507 04:33:17   -28.546632c -3.47  -4.19c   -2.0000           4
iter: 508 04:33:23   -28.546644c -3.54  -4.62c   -2.0000           4
iter: 509 04:33:29   -28.546654c -3.66  -4.45c   -2.0000           4
iter: 510 04:33:34   -28.546662c -3.80  -4.41c   -2.0000           3
iter: 511 04:33:40   -28.546667c -3.87  -4.56c   -2.0000           4
iter: 512 04:33:44   -28.546672c -4.01  -4.05c   -2.0000           3
iter: 513 04:33:49   -28.546676c -4.07  -3.80    -2.0000           3
iter: 514 04:33:52   -28.546678c -4.22  -4.69c   -2.0000           2
iter: 515 04:33:56   -28.546681c -4.37  -3.85    -2.0000           3
iter: 516 04:33:59   -28.546682c -4.47  -4.47c   -2.0000           2
iter: 517 04:34:04   -28.546683c -4.53  -3.64    -2.0000           3
iter: 518 04:34:09   -28.546684c -4.62  -4.30c   -2.0000           3
iter: 519 04:34:13   -28.546685c -4.76  -4.04c   -2.0000           3
iter: 520 04:34:15   -28.546685c -4.65  -4.67c   -2.0000           1
iter: 521 04:34:19   -28.546686c -4.87  -4.05c   -2.0000           3
iter: 522 04:34:22   -28.546686c -4.89  -4.71c   -2.0000           2
iter: 523 04:34:29   -28.546686c -5.02  -4.37c   -2.0000           3
iter: 524 04:34:33   -28.546686c -5.02  -4.46c   -2.0000           3
iter: 525 04:34:38   -28.546687c -4.97  -4.28c   -2.0000           3
iter: 526 04:34:41   -28.546687c -5.03  -4.53c   -2.0000           2
iter: 527 04:34:46   -28.546687c -5.27  -3.83    -2.0000           3
iter: 528 04:34:51   -28.546687c -5.08  -4.45c   -2.0000           3
iter: 529 04:34:55   -28.546687c -5.04  -4.62c   -2.0000           2
iter: 530 04:35:00   -28.546687c -5.10  -3.67    -2.0000           3
iter: 531 04:35:04   -28.546687c -5.47  -4.10c   -2.0000           3
iter: 532 04:35:09   -28.546687c -5.35  -3.85    -2.0000           3
iter: 533 04:35:14   -28.546687c -4.98  -3.95    -2.0000           3
iter: 534 04:35:19   -28.546687c -4.83  -4.21c   -2.0000           3
iter: 535 04:35:24   -28.546687c -5.07  -4.39c   -2.0000           3
iter: 536 04:35:30   -28.546687c -5.12  -4.88c   -2.0000           4
iter: 537 04:35:36   -28.546686c -4.43  -4.41c   -2.0000           4
iter: 538 04:35:42   -28.546684c -3.82  -4.26c   -2.0000           4
iter: 539 04:35:48   -28.546673c -3.21  -4.02c   -2.0000           4
iter: 540 04:35:55   -28.546572c -2.38  -4.67c   -2.0000           5
iter: 541 04:36:04   -28.542339c -0.86  -4.58c   -2.0000           6
iter: 542 04:36:14   -28.280071  +0.86  -4.53c   -2.0000           7
iter: 543 04:36:25   -27.710058  +1.22  -4.37c   -2.0000           7
iter: 544 04:36:40   -27.332132  +1.47  -1.91    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 545 04:36:59   -27.364801  +0.92  -4.00c   -2.0000           7
iter: 546 04:37:10   -27.606045  +0.85  -4.19c   -2.0000           7
iter: 547 04:37:23   -27.790504  +0.45  -4.09c   -2.0000           9
iter: 548 04:37:38   -27.909227  +0.10  -3.04    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 549 04:38:00   -20.196213  +3.03  -1.87    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 550 04:38:17   -27.506031  +1.36  -0.90    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 551 04:38:37   -27.952863  -0.37  -3.98    -2.0000           6
iter: 552 04:38:48   -27.977804  -0.16  -4.70c   -2.0000           6
iter: 553 04:38:57   -28.001775  -0.47  -4.73c   -2.0000           6
iter: 554 04:39:05   -28.023457  -0.12  -4.38c   -2.0000           6
iter: 555 04:39:14   -28.061947  +0.12  -4.97c   -2.0000           6
iter: 556 04:39:23   -28.141335  -0.05  -3.91    -2.0000           6
iter: 557 04:39:31   -28.192921  +0.51  -4.01c   -2.0000           5
iter: 558 04:39:39   -28.169375  +0.73  -4.79c   -2.0000           6
iter: 559 04:39:47   -28.125779  +0.68  -4.19c   -2.0000           5
iter: 560 04:39:56   -28.097949  +0.64  -5.03c   -2.0000           6
iter: 561 04:40:06   -28.089412  +0.63  -4.34c   -2.0000           6
iter: 562 04:40:13   -28.095137  +0.60  -4.33c   -2.0000           5
iter: 563 04:40:22   -28.105036  +0.59  -5.31c   -2.0000           6
iter: 564 04:40:31   -28.117047  +0.54  -4.65c   -2.0000           6
iter: 565 04:40:40   -28.107374  +0.38  -4.27c   -2.0000           6
iter: 566 04:40:50   -28.024744  +0.46  -4.25c   -2.0000           6
iter: 567 04:41:00   -27.890183  +0.65  -4.26c   -2.0000           6
iter: 568 04:41:09   -27.762093  +0.73  -4.28c   -2.0000           6
iter: 569 04:41:18   -27.673029  +0.73  -4.29c   -2.0000           6
iter: 570 04:41:28   -27.624161  +0.66  -5.18c   -2.0000           7
iter: 571 04:41:38   -27.618774  +0.51  -3.98    -2.0000           7
iter: 572 04:41:50   -27.768848  +0.41  -4.39c   -2.0000           8
iter: 573 04:42:01   -28.030930  +0.54  -4.46c   -2.0000           7
iter: 574 04:42:11   -28.119019  +0.66  -5.12c   -2.0000           7
iter: 575 04:42:21   -28.139570  +0.37  -5.03c   -2.0000           7
iter: 576 04:42:30   -28.015842  +0.32  -4.46c   -2.0000           6
iter: 577 04:42:39   -27.743272  +0.49  -3.97    -2.0000           6
iter: 578 04:42:50   -27.436271  +0.64  -5.31c   -2.0000           7
iter: 579 04:43:02   -27.161472  +0.77  -4.83c   -2.0000           7
iter: 580 04:43:12   -26.921747  +0.87  -3.44    -2.0000           7
iter: 581 04:43:22   -26.703650  +0.94  -4.05c   -2.0000           7
iter: 582 04:43:32   -26.522901  +0.98  -2.88    -2.0000           7
iter: 583 04:43:43   -26.426639  +0.99  -3.94    -2.0000           7
iter: 584 04:43:54   -26.450792  +0.98  -3.92    -2.0000           7
iter: 585 04:44:04   -26.576403  +0.95  -3.23    -2.0000           7
iter: 586 04:44:14   -26.734917  +0.89  -4.68c   -2.0000           7
iter: 587 04:44:26   -26.873672  +0.82  -5.10c   -2.0000           8
iter: 588 04:44:42   -27.043883  +0.99  -4.62c   -2.0000          11
iter: 589 04:45:00   -27.328396  +0.87  -3.66    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 590 04:45:17   -27.427536  +0.64  -3.47    -2.0000           5
iter: 591 04:45:25   -27.575520  +0.81  -3.23    -2.0000           5
iter: 592 04:45:34   -27.693178  +0.45  -4.27c   -2.0000           5
iter: 593 04:45:41   -27.768818  +0.17  -4.58c   -2.0000           5
iter: 594 04:45:49   -27.811237  +0.21  -4.15c   -2.0000           5
iter: 595 04:45:59   -27.847015  +0.25  -5.06c   -2.0000           6
iter: 596 04:46:07   -27.882914  +0.15  -3.92    -2.0000           6
iter: 597 04:46:13   -27.911657  -0.15  -4.12c   -2.0000           4
iter: 598 04:48:42   -27.929612  +0.05  -1.88    -2.0000         101
iter: 599 04:51:14   -27.951315  +0.09  -3.31    -2.0000         101
iter: 600 04:53:43   -28.025210  +0.29  -2.50    -2.0000         101
iter: 601 04:53:58   -28.135881  -0.10  -4.80c   -2.0000           6
iter: 602 04:54:06   -28.187711  +0.24  -3.97    -2.0000           5
iter: 603 04:54:13   -28.233462  +0.03  -4.03c   -2.0000           5
iter: 604 04:54:21   -28.271636  -0.11  -4.53c   -2.0000           5
iter: 605 04:54:29   -28.304992  +0.07  -4.54c   -2.0000           5
iter: 606 04:54:36   -28.344456  -0.15  -4.40c   -2.0000           5
iter: 607 04:54:43   -28.380650  -0.07  -4.68c   -2.0000           5
iter: 608 04:54:51   -28.415700  -0.10  -4.57c   -2.0000           5
iter: 609 04:54:59   -28.446486  -0.49  -1.96    -2.0000           5
iter: 610 04:55:06   -28.466565  -0.50  -4.00    -2.0000           5
iter: 611 04:55:14   -28.481852  -0.49  -4.70c   -2.0000           5
iter: 612 04:55:23   -28.495115  -0.68  -4.90c   -2.0000           6
iter: 613 04:55:31   -28.505421  -0.76  -4.47c   -2.0000           5
iter: 614 04:55:40   -28.513574  -0.80  -4.78c   -2.0000           5
iter: 615 04:55:47   -28.520308  -0.92  -4.85c   -2.0000           5
iter: 616 04:55:55   -28.525740  -0.99  -4.82c   -2.0000           5
iter: 617 04:56:02   -28.530312  -1.15  -4.65c   -2.0000           5
iter: 618 04:56:10   -28.533897  -1.31  -4.53c   -2.0000           5
iter: 619 04:56:18   -28.536586  -1.35  -4.46c   -2.0000           5
iter: 620 04:56:25   -28.538743c -1.49  -3.68    -2.0000           5
iter: 621 04:56:33   -28.540419c -1.62  -4.77c   -2.0000           5
iter: 622 04:56:41   -28.541702c -1.65  -4.72c   -2.0000           5
iter: 623 04:56:48   -28.542743c -1.77  -4.34c   -2.0000           5
iter: 624 04:56:56   -28.543571c -1.89  -4.49c   -2.0000           5
iter: 625 04:57:02   -28.544215c -1.96  -4.28c   -2.0000           4
iter: 626 04:57:08   -28.544726c -2.12  -3.64    -2.0000           4
iter: 627 04:57:15   -28.545116c -2.22  -3.33    -2.0000           4
iter: 628 04:57:21   -28.545422c -2.28  -3.74    -2.0000           4
iter: 629 04:57:27   -28.545672c -2.41  -3.74    -2.0000           4
iter: 630 04:57:33   -28.545869c -2.50  -3.59    -2.0000           4
iter: 631 04:57:39   -28.546025c -2.59  -3.41    -2.0000           4
iter: 632 04:57:45   -28.546148c -2.74  -3.57    -2.0000           4
iter: 633 04:57:51   -28.546243c -2.81  -3.91    -2.0000           4
iter: 634 04:57:57   -28.546319c -2.88  -4.02c   -2.0000           4
iter: 635 04:58:03   -28.546381c -2.98  -4.14c   -2.0000           4
iter: 636 04:58:09   -28.546431c -3.04  -4.06c   -2.0000           4
iter: 637 04:58:15   -28.546473c -3.10  -3.22    -2.0000           4
iter: 638 04:58:21   -28.546509c -3.19  -5.05c   -2.0000           3
iter: 639 04:58:25   -28.546540c -3.25  -5.07c   -2.0000           3
iter: 640 04:58:31   -28.546567c -3.31  -4.13c   -2.0000           4
iter: 641 04:58:37   -28.546589c -3.38  -3.43    -2.0000           4
iter: 642 04:58:40   -28.546608c -3.43  -4.34c   -2.0000           2
iter: 643 04:58:44   -28.546624c -3.53  -4.28c   -2.0000           2
iter: 644 04:58:48   -28.546637c -3.62  -4.09c   -2.0000           3
iter: 645 04:58:52   -28.546648c -3.71  -4.43c   -2.0000           2
iter: 646 04:58:55   -28.546656c -3.81  -4.59c   -2.0000           2
iter: 647 04:59:00   -28.546663c -3.91  -4.40c   -2.0000           3
iter: 648 04:59:03   -28.546669c -4.00  -4.54c   -2.0000           2
iter: 649 04:59:06   -28.546673c -4.11  -4.72c   -2.0000           2
iter: 650 04:59:09   -28.546676c -4.20  -4.34c   -2.0000           2
iter: 651 04:59:14   -28.546679c -4.29  -4.28c   -2.0000           3
iter: 652 04:59:17   -28.546681c -4.41  -4.62c   -2.0000           2
iter: 653 04:59:20   -28.546682c -4.49  -4.42c   -2.0000           2
iter: 654 04:59:25   -28.546684c -4.58  -4.24c   -2.0000           3
iter: 655 04:59:28   -28.546685c -4.74  -4.78c   -2.0000           2
iter: 656 04:59:31   -28.546685c -4.81  -4.41c   -2.0000           2
iter: 657 04:59:36   -28.546686c -4.88  -4.25c   -2.0000           3
iter: 658 04:59:39   -28.546686c -5.10  -4.93c   -2.0000           2
iter: 659 04:59:42   -28.546687c -5.16  -4.73c   -2.0000           2
iter: 660 04:59:46   -28.546687c -5.23  -4.45c   -2.0000           3
iter: 661 04:59:50   -28.546687c -5.39  -5.22c   -2.0000           2
iter: 662 04:59:53   -28.546687c -5.44  -5.43c   -2.0000           2
iter: 663 04:59:56   -28.546687c -5.54  -5.30c   -2.0000           2
iter: 664 04:59:59   -28.546687c -5.56  -5.02c   -2.0000           1
iter: 665 05:00:01   -28.546687c -5.67  -5.06c   -2.0000           1
iter: 666 05:00:03   -28.546687c -5.73  -5.12c   -2.0000           1
iter: 667 05:00:04   -28.546687c -5.85  -5.18c   -2.0000           1
iter: 668 05:00:06   -28.546687c -5.92  -5.23c   -2.0000           1
iter: 669 05:00:08   -28.546687c -5.98  -5.28c   -2.0000           1
iter: 670 05:00:10   -28.546687c -6.07c -5.32c   -2.0000           1

Occupied states converged after 249 e/g evaluations
Unoccupied states are not converged.

Converged after 670 iterations.

Dipole moment: (-0.000316, 0.000174, -0.000333) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.189620)
   1 C  ( 0.000000,  0.000000, -0.189629)
   2 H  ( 0.000000,  0.000000,  0.005573)
   3 H  ( 0.000000,  0.000000,  0.005573)
   4 H  ( 0.000000,  0.000000,  0.005574)
   5 H  ( 0.000000,  0.000000,  0.005574)

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

Kinetic:        +33.644579
Potential:      -34.532940
External:        +0.000000
XC:             -27.750575
Entropy (-ST):   +0.000000
Local:           +0.092249
SIC:             +0.000000
--------------------------
Free energy:    -28.546687
Extrapolated:   -28.546687

Spin contamination: 0.033586 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.97391    1.00000    -23.88235    1.00000
    1    -17.61642    1.00000    -18.16019    1.00000
    2    -14.96524    1.00000    -15.22472    1.00000
    3    -13.84900    1.00000    -14.18535    1.00000
    4    -11.77296    1.00000    -11.91857    1.00000
    5     -9.24223    0.00000    -11.64988    1.00000
    6     -3.06408    0.00000     -4.67425    0.00000
    7     -0.91143    0.00000     -1.88454    1.00000
    8     -0.25056    0.00000     -1.01003    0.00000
    9     -0.11997    0.00000      2.66766    0.00000
   10      0.23761    0.00000      3.39696    0.00000
   11      0.43899    0.00000      4.24843    0.00000
   12      0.61756    0.00000      7.24795    0.00000
   13      0.67036    0.00000      8.67446    0.00000
   14      0.68178    0.00000     19.70649    0.00000
   15      0.72781    0.00000     24.64665    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.449     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:                                0.223     0.223   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.108     0.004   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 1.095     1.095   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               11016.524     2.314   0.0% |
 Apply hamiltonian:                          0.174     0.174   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               11004.619    49.945   0.5% |
  Get Search Direction:                     88.483    88.483   0.8% |
  Inner loop:                            10852.656   163.796   1.5% ||
   Energy and gradients:                  1354.394    30.397   0.3% |
    Unitary gradients:                      57.823    57.823   0.5% |
    e/g grid calculations:                1266.174    26.769   0.2% |
     Apply hamiltonian:                   1239.405  1239.405  11.2% |---|
   Unitary matrix:                           3.243     3.243   0.0% |
   Update Kohn-Sham energy:               9331.223     0.321   0.0% |
    Density:                               185.558     0.175   0.0% |
     Atomic density matrices:               18.747    18.747   0.2% |
     Mix:                                  140.386   140.386   1.3% ||
     Multipole moments:                      2.023     2.023   0.0% |
     Pseudo density:                        24.227    24.097   0.2% |
      Symmetrize density:                    0.130     0.130   0.0% |
    Hamiltonian:                          9145.344     9.434   0.1% |
     Atomic:                                 1.627     1.603   0.0% |
      XC Correction:                         0.025     0.025   0.0% |
     Calculate atomic Hamiltonians:          2.551     2.551   0.0% |
     Communicate:                          681.852   681.852   6.2% |-|
     Hartree integrate/restrict:           121.141   121.141   1.1% |
     New Kinetic Energy:                    94.953    94.953   0.9% |
     Poisson:                              754.143    25.549   0.2% |
      Communicate from 1D:                 170.278   170.278   1.5% ||
      Communicate from 2D:                 132.247   132.247   1.2% |
      Communicate to 1D:                   136.444   136.444   1.2% |
      Communicate to 2D:                   159.041   159.041   1.4% ||
      FFT 1D:                               55.842    55.842   0.5% |
      FFT 2D:                               74.742    74.742   0.7% |
     XC 3D grid:                          7464.662  7464.662  67.7% |--------------------------|
     vbar:                                  14.980    14.980   0.1% |
  Orthonormalize:                           13.536     0.279   0.0% |
   calc_s_matrix:                            2.291     2.291   0.0% |
   inverse-cholesky:                         2.434     2.434   0.0% |
   projections:                              0.191     0.191   0.0% |
   rotate_psi_s:                             8.341     8.341   0.1% |
 Hamiltonian:                                1.196     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:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.094     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.019     0.019   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.978     0.978   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 Subspace diag:                              8.176     0.016   0.0% |
  calc_h_matrix:                             7.520     0.243   0.0% |
   Apply hamiltonian:                        7.277     7.277   0.1% |
  diagonalize:                               0.082     0.082   0.0% |
  rotate_psi:                                0.559     0.559   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.017     7.017   0.1% |
-------------------------------------------------------------------
Total:                                             11025.015 100.0%

Memory usage: 992.55 MiB
Date: Fri Oct 20 05:00:13 2023
