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

User:   aes38@compute-50
Date:   Fri Oct 20 01:09:05 2023
Arch:   x86_64
Pid:    297221
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/thirdext/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/formaldehyde/Real/thirdext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': '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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

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

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

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.18 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Input parameters:
  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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 242.98 MiB
  Calculator: 31.04 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.00 MiB
      Arrays: 8.10 MiB
      XC: 0.90 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 01:09:23   -18.838173  -0.61  -3.05    -2.0000           3
iter:   2 01:09:27   -18.846869  -1.11  -3.09    -2.0000           3
iter:   3 01:09:32   -18.849504  -1.39  -3.36    -2.0000           3
iter:   4 01:09:38   -18.850984c -1.82  -5.56c   -2.0000           4
iter:   5 01:09:42   -18.851721c -1.94  -3.67    -2.0000           3
iter:   6 01:09:48   -18.852144c -1.95  -5.44c   -2.0000           4
iter:   7 01:09:54   -18.852480c -1.98  -5.33c   -2.0000           4
iter:   8 01:10:01   -18.852792c -2.07  -5.44c   -2.0000           4
iter:   9 01:10:05   -18.853078c -2.22  -3.98    -2.0000           3
iter:  10 01:10:10   -18.853320c -2.41  -4.19c   -2.0000           3
iter:  11 01:10:14   -18.853500c -2.48  -4.54c   -2.0000           3
iter:  12 01:10:20   -18.853618c -2.50  -4.91c   -2.0000           4
iter:  13 01:10:23   -18.853692c -2.56  -4.73c   -2.0000           2
iter:  14 01:10:27   -18.853742c -2.68  -5.10c   -2.0000           3
iter:  15 01:10:32   -18.853776c -2.79  -4.61c   -2.0000           3
iter:  16 01:10:36   -18.853806c -2.89  -4.48c   -2.0000           3
iter:  17 01:10:40   -18.853836c -3.05  -4.47c   -2.0000           3
iter:  18 01:10:45   -18.853861c -3.20  -4.52c   -2.0000           3
iter:  19 01:10:49   -18.853877c -3.21  -4.56c   -2.0000           3
iter:  20 01:10:54   -18.853885c -3.33  -4.56c   -2.0000           3
iter:  21 01:10:58   -18.853887c -3.45  -4.56c   -2.0000           3
iter:  22 01:11:03   -18.853887c -3.52  -4.58c   -2.0000           3
iter:  23 01:11:07   -18.853888c -3.64  -4.65c   -2.0000           3
iter:  24 01:11:11   -18.853892c -3.72  -4.77c   -2.0000           3
iter:  25 01:11:16   -18.853897c -3.80  -4.86c   -2.0000           3
iter:  26 01:11:20   -18.853901c -3.86  -4.97c   -2.0000           3
iter:  27 01:11:22   -18.853903c -3.86  -4.32c   -2.0000           1
iter:  28 01:11:25   -18.853903c -3.91  -4.80c   -2.0000           2
iter:  29 01:11:26   -18.853902c -4.05  -4.42c   -2.0000           1
iter:  30 01:11:28   -18.853902c -4.21  -4.52c   -2.0000           1
iter:  31 01:11:33   -18.853903c -4.33  -5.09c   -2.0000           3
iter:  32 01:11:34   -18.853903c -4.39  -4.71c   -2.0000           1
iter:  33 01:11:36   -18.853904c -4.51  -4.79c   -2.0000           1
iter:  34 01:11:37   -18.853905c -4.61  -4.88c   -2.0000           1
iter:  35 01:11:39   -18.853905c -4.66  -4.95c   -2.0000           1
iter:  36 01:11:41   -18.853905c -4.75  -5.01c   -2.0000           1
iter:  37 01:11:42   -18.853905c -4.85  -5.08c   -2.0000           1
iter:  38 01:11:44   -18.853905c -4.90  -5.15c   -2.0000           1
iter:  39 01:11:46   -18.853905c -4.91  -5.18c   -2.0000           1
iter:  40 01:11:47   -18.853905c -4.93  -5.21c   -2.0000           1
iter:  41 01:11:49   -18.853905c -4.94  -5.24c   -2.0000           1
iter:  42 01:11:51   -18.853905c -4.84  -5.25c   -2.0000           1
iter:  43 01:11:52   -18.853905c -4.74  -5.21c   -2.0000           1
iter:  44 01:11:54   -18.853905c -4.65  -5.16c   -2.0000           1
iter:  45 01:11:56   -18.853904c -4.41  -5.11c   -2.0000           1
iter:  46 01:11:57   -18.853904c -4.25  -4.99c   -2.0000           1
iter:  47 01:11:59   -18.853904c -4.04  -4.88c   -2.0000           1
iter:  48 01:12:01   -18.853903c -3.81  -4.71c   -2.0000           1
iter:  49 01:12:06   -18.853900c -3.49  -4.55c   -2.0000           4
iter:  50 01:12:14   -18.853893c -3.00  -3.17    -2.0000           5
iter:  51 01:12:24   -18.853224c -1.16  -3.26    -2.0000           7
iter:  52 01:12:38   -18.556769  +1.07  -1.78    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  53 01:13:13   -18.748519  +0.57  -4.21c   -2.0000          15
iter:  54 01:13:29   -18.805943  -0.13  -3.65    -2.0000          11
iter:  55 01:13:49   -18.811055  -0.34  -3.67    -2.0000          14
iter:  56 01:14:04   -18.779066  +0.35  -3.46    -2.0000          11
iter:  57 01:14:16   -18.787599  +0.23  -3.84    -2.0000           8
iter:  58 01:14:37   -18.815235  -0.07  -3.74    -2.0000          14
iter:  59 01:14:50   -18.805891  +0.38  -3.49    -2.0000           9
iter:  60 01:15:06   -18.778594  +0.55  -3.70    -2.0000          11
iter:  61 01:15:19   -18.754676  +0.56  -4.18c   -2.0000           9
iter:  62 01:15:30   -18.708087  +0.89  -3.56    -2.0000           8
iter:  63 01:15:41   -18.691352  +0.75  -3.37    -2.0000           7
iter:  64 01:15:53   -18.650354  +0.88  -3.25    -2.0000           9
iter:  65 01:16:03   -18.568943  +1.04  -3.87    -2.0000           7
iter:  66 01:16:15   -18.498492  +0.96  -4.52c   -2.0000           8
iter:  67 01:16:28   -18.365805  +1.13  -4.22c   -2.0000           9
iter:  68 01:16:42   -18.124204  +1.25  -4.71c   -2.0000          10
iter:  69 01:17:02   -17.802732  +1.35  -4.66c   -2.0000          14
iter:  70 01:17:29   -17.546037  +1.26  -3.88    -2.0000          19
iter:  71 01:18:11   -17.345786  +1.32  -2.01    -2.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 01:18:41   -14.945958  +2.46  -4.87c   -2.0000          16
iter:  73 01:18:55   -17.970762  +1.63  -1.77    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  74 01:19:26   -17.722727  +0.67  -3.68    -2.0000          13
iter:  75 01:19:49   -17.797507  +0.90  -3.58    -2.0000          16
iter:  76 01:20:04   -17.880050  +0.57  -1.77    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 01:20:30   -18.526269  +0.88  -4.07c   -2.0000           9
iter:  78 01:20:44   -18.701224  +0.27  -4.06c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  79 01:21:09   -17.950417  -0.12  -4.19c   -2.0000           8
iter:  80 01:21:21   -17.989696  +0.09  -4.27c   -2.0000           8
iter:  81 01:21:32   -18.022799  +0.32  -4.54c   -2.0000           8
iter:  82 01:21:45   -18.079978  +0.30  -4.41c   -2.0000           9
iter:  83 01:21:59   -18.155131  +0.28  -2.88    -2.0000          10
iter:  84 01:22:15   -18.235506  +0.18  -4.07c   -2.0000          11
iter:  85 01:22:29   -18.315101  +0.04  -3.76    -2.0000          10
iter:  86 01:22:44   -18.387689  +0.18  -4.36c   -2.0000          11
iter:  87 01:23:01   -18.467457  +0.22  -4.38c   -2.0000          12
iter:  88 01:23:21   -18.552315  +0.12  -3.90    -2.0000          14
iter:  89 01:25:44   -18.627959  +0.09  -1.82    -2.0000         101
iter:  90 01:30:22   -18.630663  +0.24  -2.21    -2.0000         101
iter:  91 01:32:43   -18.637517  +0.19  -1.85    -2.0000         101
iter:  92 01:33:06   -18.632624  +0.07  -4.40c   -2.0000           8
iter:  93 01:35:28   -18.652423  -0.12  -1.74    -2.0000         101
iter:  94 01:38:04   -18.672883  -0.54  -4.19c   -2.0000           9
iter:  95 01:38:14   -18.684039  -0.22  -3.47    -2.0000           7
iter:  96 01:38:24   -18.701972  -0.68  -2.71    -2.0000           7
iter:  97 01:38:34   -18.719708  -0.28  -2.76    -2.0000           7
iter:  98 01:38:44   -18.741193  -0.52  -3.83    -2.0000           7
iter:  99 01:38:54   -18.761227  -0.49  -5.02c   -2.0000           7
iter: 100 01:39:04   -18.779411  -0.50  -4.22c   -2.0000           7
iter: 101 01:39:14   -18.795863  -0.84  -3.40    -2.0000           7
iter: 102 01:39:24   -18.808177  -0.66  -3.65    -2.0000           7
iter: 103 01:39:34   -18.819682  -0.96  -4.07c   -2.0000           7
iter: 104 01:39:46   -18.828668  -0.90  -4.90c   -2.0000           8
iter: 105 01:40:02   -18.835854  -1.09  -3.44    -2.0000          10
iter: 106 01:40:26   -18.841376  -0.72  -3.10    -2.0000          17
iter: 107 01:40:36   -18.850696  -0.37  -3.01    -2.0000           7
iter: 108 01:42:58   -18.857750  -0.48  -1.73    -2.0000         101
iter: 109 01:45:21   -18.886551  -0.25  -1.79    -2.0000         101
iter: 110 01:45:35   -18.616807  +0.94  -1.86    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 111 01:46:01   -18.649853  +0.50  -3.93    -2.0000           9
iter: 112 01:48:24   -18.723748  +0.15  -1.81    -2.0000         101
iter: 113 01:51:03   -18.752549  -0.28  -5.06c   -2.0000          12
iter: 114 01:51:17   -18.770074  -0.47  -3.91    -2.0000          10
iter: 115 01:53:39   -18.794329  -0.64  -1.85    -2.0000         101
iter: 116 01:53:55   -18.808444  -0.82  -3.78    -2.0000          11
iter: 117 01:54:13   -18.812406  -0.30  -3.54    -2.0000          13
iter: 118 01:54:23   -18.827355  -0.69  -3.88    -2.0000           7
iter: 119 01:54:39   -18.834652  -0.55  -3.67    -2.0000          11
iter: 120 01:54:51   -18.833679  -0.09  -3.08    -2.0000           8
iter: 121 01:55:02   -18.850004  -0.68  -3.29    -2.0000           7
iter: 122 01:55:10   -18.858668  -0.84  -3.65    -2.0000           6
iter: 123 01:55:18   -18.865585  -0.97  -3.78    -2.0000           5
iter: 124 01:55:24   -18.873795  -1.16  -3.69    -2.0000           4
iter: 125 01:55:31   -18.878420  -1.17  -3.83    -2.0000           5
iter: 126 01:55:40   -18.882765  -1.33  -3.66    -2.0000           5
iter: 127 01:55:47   -18.886855  -1.54  -4.48c   -2.0000           5
iter: 128 01:55:56   -18.890064  -1.67  -4.16c   -2.0000           6
iter: 129 01:56:03   -18.892811c -1.65  -3.46    -2.0000           5
iter: 130 01:56:10   -18.895675c -1.67  -3.85    -2.0000           5
iter: 131 01:56:16   -18.897952c -1.72  -3.95    -2.0000           4
iter: 132 01:56:23   -18.900242c -1.86  -4.70c   -2.0000           5
iter: 133 01:56:31   -18.902375c -2.04  -4.62c   -2.0000           5
iter: 134 01:56:38   -18.903824c -2.17  -4.56c   -2.0000           5
iter: 135 01:56:45   -18.904816c -2.24  -4.57c   -2.0000           5
iter: 136 01:56:56   -18.905633c -2.28  -4.39c   -2.0000           6
iter: 137 01:57:05   -18.906332c -2.40  -4.35c   -2.0000           6
iter: 138 01:57:12   -18.906806c -2.55  -4.46c   -2.0000           5
iter: 139 01:57:19   -18.907257c -2.62  -4.81c   -2.0000           5
iter: 140 01:57:26   -18.907644c -2.63  -4.71c   -2.0000           5
iter: 141 01:57:34   -18.907954c -2.67  -4.97c   -2.0000           5
iter: 142 01:57:41   -18.908246c -2.76  -4.59c   -2.0000           5
iter: 143 01:57:49   -18.908513c -2.86  -4.15c   -2.0000           4
iter: 144 01:57:56   -18.908731c -2.97  -4.96c   -2.0000           5
iter: 145 01:58:05   -18.908908c -3.10  -5.04c   -2.0000           5
iter: 146 01:58:11   -18.909047c -3.19  -4.28c   -2.0000           4
iter: 147 01:58:18   -18.909150c -3.24  -4.73c   -2.0000           5
iter: 148 01:58:24   -18.909243c -3.28  -4.43c   -2.0000           4
iter: 149 01:58:30   -18.909319c -3.35  -4.52c   -2.0000           4
iter: 150 01:58:36   -18.909383c -3.42  -4.62c   -2.0000           4
iter: 151 01:58:42   -18.909440c -3.50  -4.62c   -2.0000           4
iter: 152 01:58:47   -18.909488c -3.57  -4.62c   -2.0000           4
iter: 153 01:58:53   -18.909527c -3.62  -4.75c   -2.0000           4
iter: 154 01:58:59   -18.909560c -3.65  -4.78c   -2.0000           4
iter: 155 01:59:05   -18.909591c -3.70  -4.87c   -2.0000           4
iter: 156 01:59:11   -18.909617c -3.79  -4.85c   -2.0000           4
iter: 157 01:59:17   -18.909639c -3.90  -4.94c   -2.0000           4
iter: 158 01:59:23   -18.909657c -3.99  -4.97c   -2.0000           4
iter: 159 01:59:29   -18.909672c -4.06  -4.85c   -2.0000           4
iter: 160 01:59:35   -18.909685c -4.09  -4.95c   -2.0000           4
iter: 161 01:59:41   -18.909696c -4.09  -4.94c   -2.0000           4
iter: 162 01:59:47   -18.909707c -4.12  -4.94c   -2.0000           4
iter: 163 01:59:53   -18.909716c -4.19  -4.88c   -2.0000           4
iter: 164 02:00:00   -18.909726c -4.28  -4.93c   -2.0000           4
iter: 165 02:00:06   -18.909733c -4.36  -4.97c   -2.0000           4
iter: 166 02:00:12   -18.909740c -4.39  -4.96c   -2.0000           4
iter: 167 02:00:18   -18.909746c -4.40  -5.06c   -2.0000           4
iter: 168 02:00:24   -18.909751c -4.46  -4.95c   -2.0000           4
iter: 169 02:00:30   -18.909756c -4.55  -4.98c   -2.0000           4
iter: 170 02:00:35   -18.909760c -4.63  -5.01c   -2.0000           4
iter: 171 02:00:41   -18.909763c -4.66  -4.98c   -2.0000           4
iter: 172 02:00:47   -18.909766c -4.70  -5.08c   -2.0000           4
iter: 173 02:00:53   -18.909769c -4.76  -5.15c   -2.0000           4
iter: 174 02:00:59   -18.909771c -4.82  -5.17c   -2.0000           4
iter: 175 02:01:05   -18.909773c -4.90  -5.16c   -2.0000           4
iter: 176 02:01:11   -18.909774c -5.00  -5.24c   -2.0000           4
iter: 177 02:01:17   -18.909776c -5.06  -5.27c   -2.0000           4
iter: 178 02:01:23   -18.909777c -5.09  -5.26c   -2.0000           4
iter: 179 02:01:27   -18.909778c -5.09  -4.03c   -2.0000           3
iter: 180 02:01:33   -18.909779c -5.09  -5.09c   -2.0000           4
iter: 181 02:01:38   -18.909780c -5.11  -4.03c   -2.0000           3
iter: 182 02:01:44   -18.909780c -5.11  -5.11c   -2.0000           4
iter: 183 02:01:49   -18.909781c -5.11  -5.36c   -2.0000           4
iter: 184 02:01:57   -18.909782c -5.12  -5.33c   -2.0000           4
iter: 185 02:02:01   -18.909782c -5.10  -4.02c   -2.0000           3
iter: 186 02:02:08   -18.909782c -5.08  -5.14c   -2.0000           4
iter: 187 02:02:13   -18.909783c -5.11  -4.07c   -2.0000           3
iter: 188 02:02:17   -18.909784c -5.15  -4.08c   -2.0000           3
iter: 189 02:02:23   -18.909784c -5.15  -5.32c   -2.0000           4
iter: 190 02:02:28   -18.909784c -5.13  -4.09c   -2.0000           3
iter: 191 02:02:32   -18.909785c -5.12  -4.11c   -2.0000           3
iter: 192 02:02:37   -18.909785c -5.09  -4.10c   -2.0000           3
iter: 193 02:02:41   -18.909785c -5.03  -4.06c   -2.0000           3
iter: 194 02:02:45   -18.909785c -4.98  -4.04c   -2.0000           3
iter: 195 02:02:52   -18.909785c -4.94  -4.01c   -2.0000           3
iter: 196 02:02:56   -18.909786c -4.90  -3.97    -2.0000           3
iter: 197 02:03:01   -18.909786c -4.87  -3.95    -2.0000           3
iter: 198 02:03:05   -18.909786c -4.82  -3.93    -2.0000           3
iter: 199 02:03:10   -18.909786c -4.75  -3.88    -2.0000           3
iter: 200 02:03:14   -18.909785c -4.68  -3.82    -2.0000           3
iter: 201 02:03:18   -18.909784c -4.60  -3.76    -2.0000           3
iter: 202 02:03:24   -18.909783c -4.51  -5.19c   -2.0000           4
iter: 203 02:03:29   -18.909781c -4.42  -3.62    -2.0000           3
iter: 204 02:03:35   -18.909778c -4.31  -4.95c   -2.0000           4
iter: 205 02:03:40   -18.909773c -4.17  -3.44    -2.0000           3
iter: 206 02:03:45   -18.909764c -3.99  -4.70c   -2.0000           4
iter: 207 02:03:51   -18.909747c -3.77  -4.65c   -2.0000           4
iter: 208 02:03:58   -18.909709c -3.47  -4.47c   -2.0000           5
iter: 209 02:04:06   -18.909599c -3.05  -4.04c   -2.0000           5
iter: 210 02:04:14   -18.909011c -2.34  -3.40    -2.0000           5
iter: 211 02:04:25   -18.874644  -0.50  -4.23c   -2.0000           8
iter: 212 02:04:38   -18.769664  +0.34  -4.24c   -2.0000           9
iter: 213 02:04:50   -18.677745  +0.69  -4.92c   -2.0000           8
iter: 214 02:05:02   -18.569443  +0.86  -4.64c   -2.0000           8
iter: 215 02:05:14   -18.428941  +0.97  -4.17c   -2.0000           8
iter: 216 02:05:27   -18.249413  +1.06  -5.59c   -2.0000           9
iter: 217 02:05:38   -18.026092  +1.15  -4.30c   -2.0000           8
iter: 218 02:05:51   -17.754819  +1.22  -5.71c   -2.0000           9
iter: 219 02:06:04   -17.431777  +1.30  -4.97c   -2.0000           9
iter: 220 02:06:17   -17.053097  +1.38  -5.17c   -2.0000           9
iter: 221 02:06:29   -16.614744  +1.47  -4.73c   -2.0000           8
iter: 222 02:06:43   -16.113423  +1.57  -5.00c   -2.0000           9
iter: 223 02:06:56   -15.547164  +1.67  -5.28c   -2.0000           9
iter: 224 02:07:09   -14.916073  +1.77  -5.16c   -2.0000           8
iter: 225 02:07:36   -14.224489  +1.76  -4.14c   -2.0000          19
iter: 226 02:07:53   -13.424001  +1.98  -3.63    -2.0000          12
iter: 227 02:08:15   -12.462145  +1.92  -4.38c   -2.0000          15
iter: 228 02:08:29   -11.480638  +1.94  -2.07    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 229 02:08:55   -16.700805  +1.28  -3.79    -2.0000           9
iter: 230 02:09:03   -18.270747  +0.90  -3.66    -2.0000           6
iter: 231 02:09:12   -18.646187  +0.45  -4.32c   -2.0000           6
iter: 232 02:09:21   -18.782692  -0.02  -2.91    -2.0000           5
iter: 233 02:09:29   -18.833239  -0.42  -4.21c   -2.0000           6
iter: 234 02:09:39   -18.858442  -0.70  -3.90    -2.0000           6
iter: 235 02:09:47   -18.873515  -0.96  -4.05c   -2.0000           6
iter: 236 02:09:56   -18.882343  -1.10  -4.30c   -2.0000           6
iter: 237 02:10:04   -18.887795  -1.26  -3.60    -2.0000           5
iter: 238 02:10:12   -18.891424  -1.30  -3.60    -2.0000           5
iter: 239 02:10:20   -18.894046  -1.43  -4.55c   -2.0000           6
iter: 240 02:10:28   -18.896060c -1.55  -3.75    -2.0000           5
iter: 241 02:10:35   -18.897813c -1.70  -3.68    -2.0000           5
iter: 242 02:10:44   -18.899383c -1.79  -4.47c   -2.0000           6
iter: 243 02:10:53   -18.900727c -1.78  -4.38c   -2.0000           6
iter: 244 02:11:01   -18.901865c -1.84  -4.26c   -2.0000           6
iter: 245 02:11:10   -18.902806c -1.95  -3.77    -2.0000           6
iter: 246 02:11:17   -18.903543c -2.11  -3.65    -2.0000           5
iter: 247 02:11:24   -18.904092c -2.20  -3.71    -2.0000           5
iter: 248 02:11:32   -18.904538c -2.22  -3.76    -2.0000           5
iter: 249 02:11:39   -18.904947c -2.20  -3.81    -2.0000           5
iter: 250 02:11:48   -18.905347c -2.12  -4.47c   -2.0000           6
iter: 251 02:11:56   -18.905766c -2.09  -4.33c   -2.0000           6
iter: 252 02:12:05   -18.906223c -2.10  -4.33c   -2.0000           6
iter: 253 02:12:14   -18.906707c -2.18  -4.37c   -2.0000           6
iter: 254 02:12:23   -18.907172c -2.29  -4.37c   -2.0000           6
iter: 255 02:12:32   -18.907576c -2.38  -4.42c   -2.0000           6
iter: 256 02:12:40   -18.907913c -2.43  -4.48c   -2.0000           6
iter: 257 02:12:48   -18.908187c -2.44  -3.96    -2.0000           5
iter: 258 02:12:55   -18.908413c -2.49  -3.96    -2.0000           5
iter: 259 02:13:02   -18.908608c -2.57  -4.00c   -2.0000           5
iter: 260 02:13:10   -18.908788c -2.63  -4.04c   -2.0000           5
iter: 261 02:13:17   -18.908950c -2.70  -4.12c   -2.0000           5
iter: 262 02:13:24   -18.909088c -2.79  -4.24c   -2.0000           5
iter: 263 02:13:31   -18.909200c -2.89  -4.27c   -2.0000           5
iter: 264 02:13:39   -18.909292c -2.96  -4.31c   -2.0000           5
iter: 265 02:13:46   -18.909366c -3.03  -4.31c   -2.0000           5
iter: 266 02:13:53   -18.909426c -3.14  -4.37c   -2.0000           5
iter: 267 02:14:00   -18.909475c -3.26  -4.42c   -2.0000           5
iter: 268 02:14:09   -18.909514c -3.34  -4.47c   -2.0000           5
iter: 269 02:14:16   -18.909546c -3.41  -4.52c   -2.0000           5
iter: 270 02:14:24   -18.909572c -3.48  -4.56c   -2.0000           5
iter: 271 02:14:31   -18.909594c -3.54  -4.56c   -2.0000           5
iter: 272 02:14:38   -18.909613c -3.62  -4.56c   -2.0000           5
iter: 273 02:14:45   -18.909630c -3.71  -4.57c   -2.0000           5
iter: 274 02:14:51   -18.909644c -3.78  -4.76c   -2.0000           4
iter: 275 02:14:56   -18.909655c -3.84  -4.27c   -2.0000           3
iter: 276 02:15:03   -18.909666c -3.87  -4.71c   -2.0000           4
iter: 277 02:15:10   -18.909675c -3.90  -4.59c   -2.0000           5
iter: 278 02:15:16   -18.909683c -3.92  -4.36c   -2.0000           4
iter: 279 02:15:23   -18.909691c -3.94  -4.74c   -2.0000           4
iter: 280 02:15:28   -18.909699c -3.94  -4.24c   -2.0000           3
iter: 281 02:15:34   -18.909707c -3.95  -4.17c   -2.0000           4
iter: 282 02:15:38   -18.909715c -3.94  -4.22c   -2.0000           3
iter: 283 02:15:43   -18.909723c -3.95  -4.20c   -2.0000           3
iter: 284 02:15:47   -18.909730c -3.98  -4.20c   -2.0000           3
iter: 285 02:15:51   -18.909737c -4.03  -4.25c   -2.0000           3
iter: 286 02:15:57   -18.909744c -4.10  -4.40c   -2.0000           4
iter: 287 02:16:03   -18.909750c -4.17  -4.65c   -2.0000           4
iter: 288 02:16:09   -18.909754c -4.26  -4.75c   -2.0000           4
iter: 289 02:16:12   -18.909758c -4.32  -3.81    -2.0000           2
iter: 290 02:16:15   -18.909761c -4.36  -3.83    -2.0000           2
iter: 291 02:16:18   -18.909764c -4.35  -3.85    -2.0000           2
iter: 292 02:16:25   -18.909766c -4.28  -4.46c   -2.0000           5
iter: 293 02:16:28   -18.909769c -4.37  -3.88    -2.0000           2
iter: 294 02:16:31   -18.909772c -4.40  -3.88    -2.0000           2
iter: 295 02:16:37   -18.909774c -4.44  -4.58c   -2.0000           4
iter: 296 02:16:40   -18.909776c -4.53  -3.98    -2.0000           2
iter: 297 02:16:47   -18.909778c -4.52  -4.65c   -2.0000           4
iter: 298 02:16:51   -18.909779c -4.53  -4.01c   -2.0000           2
iter: 299 02:16:57   -18.909781c -4.50  -4.55c   -2.0000           4
iter: 300 02:17:00   -18.909782c -4.49  -4.00c   -2.0000           2
iter: 301 02:17:03   -18.909784c -4.47  -3.99    -2.0000           2
iter: 302 02:17:09   -18.909785c -4.49  -4.49c   -2.0000           4
iter: 303 02:17:14   -18.909787c -4.51  -4.25c   -2.0000           4
iter: 304 02:17:17   -18.909788c -4.63  -4.05c   -2.0000           2
iter: 305 02:17:20   -18.909789c -4.70  -4.09c   -2.0000           2
iter: 306 02:17:24   -18.909790c -4.74  -4.15c   -2.0000           2
iter: 307 02:17:27   -18.909790c -4.77  -4.19c   -2.0000           2
iter: 308 02:17:31   -18.909791c -4.77  -4.19c   -2.0000           2
iter: 309 02:17:34   -18.909791c -4.77  -4.17c   -2.0000           2
iter: 310 02:17:38   -18.909792c -4.79  -4.16c   -2.0000           2
iter: 311 02:17:41   -18.909793c -4.78  -4.15c   -2.0000           2
iter: 312 02:17:44   -18.909793c -4.81  -4.16c   -2.0000           2
iter: 313 02:17:50   -18.909794c -4.79  -4.12c   -2.0000           4
iter: 314 02:17:53   -18.909794c -4.80  -4.16c   -2.0000           2
iter: 315 02:17:56   -18.909795c -4.81  -4.14c   -2.0000           2
iter: 316 02:17:59   -18.909795c -4.80  -4.12c   -2.0000           2
iter: 317 02:18:02   -18.909796c -4.73  -4.11c   -2.0000           2
iter: 318 02:18:08   -18.909796c -4.74  -4.37c   -2.0000           4
iter: 319 02:18:11   -18.909797c -4.80  -4.11c   -2.0000           2
iter: 320 02:18:14   -18.909797c -4.84  -4.11c   -2.0000           2
iter: 321 02:18:20   -18.909797c -4.85  -3.49    -2.0000           4
iter: 322 02:18:23   -18.909798c -4.87  -4.17c   -2.0000           2
iter: 323 02:18:26   -18.909798c -4.91  -4.18c   -2.0000           2
iter: 324 02:18:29   -18.909798c -4.93  -4.20c   -2.0000           2
iter: 325 02:18:32   -18.909799c -4.96  -4.23c   -2.0000           2
iter: 326 02:18:35   -18.909799c -5.00  -4.25c   -2.0000           2
iter: 327 02:18:38   -18.909799c -5.03  -4.28c   -2.0000           2
iter: 328 02:18:44   -18.909799c -5.02  -4.58c   -2.0000           4
iter: 329 02:18:47   -18.909800c -5.02  -4.31c   -2.0000           2
iter: 330 02:18:50   -18.909800c -5.05  -4.35c   -2.0000           2
iter: 331 02:18:54   -18.909800c -5.11  -5.50c   -2.0000           3
iter: 332 02:18:57   -18.909800c -5.14  -4.44c   -2.0000           2
iter: 333 02:19:02   -18.909800c -5.21  -5.18c   -2.0000           3
iter: 334 02:19:05   -18.909801c -5.22  -4.52c   -2.0000           2
iter: 335 02:19:08   -18.909801c -5.17  -4.54c   -2.0000           2
iter: 336 02:19:11   -18.909801c -5.13  -4.53c   -2.0000           2
iter: 337 02:19:14   -18.909801c -5.01  -4.53c   -2.0000           2
iter: 338 02:19:18   -18.909801c -4.93  -5.21c   -2.0000           3
iter: 339 02:19:23   -18.909801c -4.81  -5.48c   -2.0000           3
iter: 340 02:19:28   -18.909801c -4.62  -5.77c   -2.0000           3
iter: 341 02:19:34   -18.909801c -4.36  -4.80c   -2.0000           4
iter: 342 02:19:38   -18.909801c -4.11  -4.60c   -2.0000           3
iter: 343 02:19:44   -18.909799c -3.72  -4.49c   -2.0000           4
iter: 344 02:19:50   -18.909793c -3.16  -4.20c   -2.0000           4
iter: 345 02:20:00   -18.909745c -2.38  -4.22c   -2.0000           6
iter: 346 02:20:08   -18.908745c -1.15  -3.50    -2.0000           6
iter: 347 02:20:20   -18.844761  +0.39  -2.48    -2.0000           7
iter: 348 02:20:33   -18.705164  +0.55  -4.79c   -2.0000           9
iter: 349 02:20:45   -18.556043  +0.52  -3.97    -2.0000           8
iter: 350 02:20:58   -18.411483  +0.58  -4.11c   -2.0000           9
iter: 351 02:21:12   -18.253401  +0.71  -4.92c   -2.0000          10
iter: 352 02:21:26   -18.067272  +0.84  -5.52c   -2.0000          10
iter: 353 02:21:43   -17.843487  +0.97  -5.03c   -2.0000          11
iter: 354 02:21:58   -17.574520  +1.10  -4.74c   -2.0000          11
iter: 355 02:22:19   -17.253937  +1.22  -4.35c   -2.0000          13
iter: 356 02:22:38   -16.876476  +1.34  -4.06c   -2.0000          13
iter: 357 02:22:59   -16.439428  +1.46  -4.23c   -2.0000          15
iter: 358 02:23:23   -15.945833  +1.58  -5.13c   -2.0000          17
iter: 359 02:23:51   -15.409484  +1.70  -4.70c   -2.0000          19
iter: 360 02:26:17   -15.050596  +1.80  -2.72    -2.0000         101
iter: 361 02:28:40   -14.215631  +1.91  -1.99    -2.0000         101
iter: 362 02:29:33   -13.843955  +1.96  -4.75c   -2.0000          38
iter: 363 02:30:17   -13.383209  +2.34  -2.47    -2.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 364 02:30:42   -16.454429  +1.39  -1.85    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 365 02:31:01   -17.839018  +1.06  -4.69c   -2.0000           6
iter: 366 02:31:11   -18.823529  +0.65  -5.01c   -2.0000           7
iter: 367 02:31:21   -19.181224  +0.25  -4.10c   -2.0000           7
iter: 368 02:31:31   -19.331902  -0.11  -5.10c   -2.0000           7
iter: 369 02:31:40   -19.406344  -0.47  -4.08c   -2.0000           6
iter: 370 02:31:49   -19.448995  -0.68  -4.65c   -2.0000           6
iter: 371 02:31:57   -19.478432  -0.85  -4.52c   -2.0000           6
iter: 372 02:32:07   -19.501681  -0.83  -5.30c   -2.0000           7
iter: 373 02:32:17   -19.523022  -0.70  -5.28c   -2.0000           7
iter: 374 02:32:27   -19.545903  -0.62  -4.51c   -2.0000           7
iter: 375 02:32:37   -19.571350  -0.62  -5.01c   -2.0000           7
iter: 376 02:32:46   -19.597176  -0.73  -4.06c   -2.0000           6
iter: 377 02:32:55   -19.620419  -0.89  -3.94    -2.0000           6
iter: 378 02:33:03   -19.639970  -1.06  -3.93    -2.0000           6
iter: 379 02:33:12   -19.655482  -1.20  -4.12c   -2.0000           6
iter: 380 02:33:21   -19.666627  -1.31  -3.59    -2.0000           6
iter: 381 02:33:30   -19.673793  -1.45  -3.45    -2.0000           6
iter: 382 02:33:38   -19.678093  -1.62  -4.05c   -2.0000           6
iter: 383 02:33:47   -19.680760  -1.77  -4.82c   -2.0000           6
iter: 384 02:33:55   -19.682630c -1.94  -4.88c   -2.0000           6
iter: 385 02:34:04   -19.684068c -2.09  -4.27c   -2.0000           6
iter: 386 02:34:13   -19.685168c -2.20  -4.95c   -2.0000           6
iter: 387 02:34:20   -19.685956c -2.29  -4.96c   -2.0000           5
iter: 388 02:34:29   -19.686480c -2.43  -5.08c   -2.0000           6
iter: 389 02:34:36   -19.686816c -2.65  -5.10c   -2.0000           5
iter: 390 02:34:42   -19.687028c -2.90  -4.26c   -2.0000           4
iter: 391 02:34:47   -19.687167c -3.12  -4.52c   -2.0000           4
iter: 392 02:34:52   -19.687262c -3.27  -4.55c   -2.0000           3
iter: 393 02:34:57   -19.687329c -3.38  -4.60c   -2.0000           3
iter: 394 02:35:03   -19.687376c -3.48  -4.84c   -2.0000           4
iter: 395 02:35:08   -19.687410c -3.60  -4.07c   -2.0000           3
iter: 396 02:35:12   -19.687436c -3.72  -3.89    -2.0000           3
iter: 397 02:35:17   -19.687455c -3.85  -4.01c   -2.0000           3
iter: 398 02:35:21   -19.687471c -3.98  -4.05c   -2.0000           3
iter: 399 02:35:25   -19.687482c -4.10  -4.16c   -2.0000           3
iter: 400 02:35:30   -19.687491c -4.20  -4.35c   -2.0000           3
iter: 401 02:35:33   -19.687498c -4.34  -4.39c   -2.0000           2
iter: 402 02:35:37   -19.687503c -4.51  -3.79    -2.0000           3
iter: 403 02:35:42   -19.687506c -4.69  -4.46c   -2.0000           3
iter: 404 02:35:46   -19.687508c -4.88  -4.17c   -2.0000           3
iter: 405 02:35:51   -19.687509c -5.06  -4.44c   -2.0000           3
iter: 406 02:35:52   -19.687510c -5.23  -4.61c   -2.0000           1
iter: 407 02:35:57   -19.687511c -5.36  -4.26c   -2.0000           3
iter: 408 02:35:58   -19.687511c -5.51  -4.79c   -2.0000           1
iter: 409 02:36:00   -19.687512c -5.68  -4.91c   -2.0000           1
iter: 410 02:36:02   -19.687512c -5.90  -5.01c   -2.0000           1
iter: 411 02:36:03   -19.687512c -6.12c -5.09c   -2.0000           1

Occupied states converged after 220 e/g evaluations
Unoccupied states are not converged.

Converged after 411 iterations.

Dipole moment: (0.000760, -0.000030, 0.610992) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.499031)
   1 C  ( 0.000000,  0.000000, -0.057422)
   2 H  ( 0.000000,  0.000000, -0.077740)
   3 H  ( 0.000000,  0.000000, -0.077725)

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

Kinetic:        +20.629026
Potential:      -22.750498
External:        +0.000000
XC:             -17.938237
Entropy (-ST):   +0.000000
Local:           +0.372198
SIC:             +0.000000
--------------------------
Free energy:    -19.687512
Extrapolated:   -19.687512

Spin contamination: 0.032158 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.71950    1.00000    -32.64440    1.00000
    1    -19.19448    1.00000    -20.01463    1.00000
    2    -15.50068    1.00000    -16.96454    1.00000
    3    -15.33744    1.00000    -15.94673    1.00000
    4    -14.26494    1.00000    -14.65400    1.00000
    5     -8.36066    0.00000    -12.00668    1.00000
    6     -5.18074    0.00000     -5.56762    0.00000
    7     -0.78232    0.00000     -2.07783    1.00000
    8     -0.12015    0.00000     -0.94838    0.00000
    9      0.14125    0.00000     -0.31982    0.00000
   10      0.30106    0.00000      0.10189    0.00000
   11      0.52487    0.00000      0.22201    0.00000
   12      0.64213    0.00000      0.34873    0.00000
   13      0.67062    0.00000      0.45857    0.00000
   14      0.78665    0.00000      0.59595    0.00000
   15      0.81769    0.00000      8.64046    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.022     0.022   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.442     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:                                0.225     0.225   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.122     0.013   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.020     0.020   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.023     0.023   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 1.073     1.073   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5213.766     0.903   0.0% |
 Apply hamiltonian:                          0.177     0.177   0.0% |
 Density:                                    0.026     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.021     0.021   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:                5209.085    29.410   0.6% |
  Get Search Direction:                     53.014    53.014   1.0% |
  Inner loop:                             5118.683    80.961   1.6% ||
   Energy and gradients:                   641.758    14.663   0.3% |
    Unitary gradients:                      27.611    27.611   0.5% |
    e/g grid calculations:                 599.484    12.723   0.2% |
     Apply hamiltonian:                    586.761   586.761  11.2% |---|
   Unitary matrix:                           1.655     1.655   0.0% |
   Update Kohn-Sham energy:               4394.308     0.175   0.0% |
    Density:                                84.721     0.080   0.0% |
     Atomic density matrices:                9.325     9.325   0.2% |
     Mix:                                   62.858    62.858   1.2% |
     Multipole moments:                      0.800     0.800   0.0% |
     Pseudo density:                        11.658    11.596   0.2% |
      Symmetrize density:                    0.062     0.062   0.0% |
    Hamiltonian:                          4309.413     4.610   0.1% |
     Atomic:                                 0.809     0.797   0.0% |
      XC Correction:                         0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:          1.308     1.308   0.0% |
     Communicate:                          332.908   332.908   6.4% |--|
     Hartree integrate/restrict:            58.782    58.782   1.1% |
     New Kinetic Energy:                    45.195    45.195   0.9% |
     Poisson:                              365.612    11.730   0.2% |
      Communicate from 1D:                  85.973    85.973   1.6% ||
      Communicate from 2D:                  63.010    63.010   1.2% |
      Communicate to 1D:                    67.563    67.563   1.3% ||
      Communicate to 2D:                    78.439    78.439   1.5% ||
      FFT 1D:                               22.833    22.833   0.4% |
      FFT 2D:                               36.063    36.063   0.7% |
     XC 3D grid:                          3493.303  3493.303  66.9% |--------------------------|
     vbar:                                   6.886     6.886   0.1% |
  Orthonormalize:                            7.978     0.146   0.0% |
   calc_s_matrix:                            1.238     1.238   0.0% |
   inverse-cholesky:                         1.210     1.210   0.0% |
   projections:                              0.097     0.097   0.0% |
   rotate_psi_s:                             5.287     5.287   0.1% |
 Hamiltonian:                                1.222     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:                               0.090     0.090   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.014     0.014   0.0% |
  Poisson:                                   0.095     0.003   0.0% |
   Communicate from 1D:                      0.022     0.022   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.021     0.021   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                1.004     1.004   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.023     0.000   0.0% |
  Orthonormalize:                            0.023     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:                             0.013     0.013   0.0% |
 Subspace diag:                              2.331     0.003   0.0% |
  calc_h_matrix:                             2.131     0.070   0.0% |
   Apply hamiltonian:                        2.060     2.060   0.0% |
  diagonalize:                               0.024     0.024   0.0% |
  rotate_psi:                                0.173     0.173   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.936     5.936   0.1% |
-------------------------------------------------------------------
Total:                                              5221.166 100.0%

Memory usage: 640.11 MiB
Date: Fri Oct 20 02:36:07 2023
