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

User:   aes38@compute-36
Date:   Fri Oct 13 14:33:29 2023
Arch:   x86_64
Pid:    394864
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext/6
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: TPSS

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*288*272 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 288*288*272 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: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 126.17 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

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

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 186.24 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
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 *            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
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 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 14:33:54   -13.694836  -0.65  -4.04c   -0.0000           6
iter:   2 14:34:06   -13.699470  +0.17  -3.03    -0.0000           8
iter:   3 14:34:16   -13.704588  +0.25  -4.15c   -0.0000           7
iter:   4 14:34:24   -13.711706  -0.44  -4.56c   -0.0000           6
iter:   5 14:34:31   -13.712910  -0.27  -3.81    -0.0000           5
iter:   6 14:34:38   -13.713462c -0.23  -4.30c   -0.0000           5
iter:   7 14:34:46   -13.715514c -0.31  -4.24c   -0.0000           5
iter:   8 14:34:53   -13.716332c -0.50  -4.46c   -0.0000           5
iter:   9 14:34:58   -13.716414c -0.64  -3.44    -0.0000           3
iter:  10 14:35:05   -13.714970c -0.56  -4.40c   +0.0000           5
iter:  11 14:35:13   -13.713236c -0.40  -4.48c   -0.0000           5
iter:  12 14:35:18   -13.714419c -0.75  -4.30c   -0.0000           4
iter:  13 14:35:24   -13.714569c -0.84  -4.24c   -0.0000           4
iter:  14 14:35:32   -13.713617c -0.82  -3.85    -0.0000           4
iter:  15 14:35:38   -13.712937c -0.88  -3.94    -0.0000           4
iter:  16 14:35:44   -13.712768c -0.97  -4.22c   -0.0000           4
iter:  17 14:35:48   -13.712706c -0.93  -2.94    -0.0000           3
iter:  18 14:35:50   -13.712326c -1.01  -3.79    -0.0000           1
iter:  19 14:35:56   -13.712152c -1.18  -4.58c   -0.0000           4
iter:  20 14:36:01   -13.711553c -1.05  -2.74    -0.0000           3
iter:  21 14:36:07   -13.711153c -1.03  -4.60c   -0.0000           4
iter:  22 14:36:09   -13.711376c -1.43  -4.27c   -0.0000           1
iter:  23 14:36:13   -13.711495c -1.45  -2.80    -0.0000           3
iter:  24 14:36:19   -13.711292c -1.37  -4.27c   -0.0000           4
iter:  25 14:36:21   -13.711120c -1.42  -4.25c   -0.0000           1
iter:  26 14:36:25   -13.710827c -1.24  -2.42    -0.0000           3
iter:  27 14:36:31   -13.710594c -1.18  -4.46c   -0.0000           4
iter:  28 14:36:36   -13.710423c -1.19  -2.50    -0.0000           3
iter:  29 14:36:42   -13.710092c -1.07  -4.35c   -0.0000           4
iter:  30 14:36:47   -13.710119c -1.16  -4.19c   -0.0000           4
iter:  31 14:36:53   -13.710072c -1.10  -4.59c   -0.0000           4
iter:  32 14:36:58   -13.709711c -0.93  -2.17    -0.0000           3
iter:  33 14:37:02   -13.709597c -0.99  -2.27    -0.0000           3
iter:  34 14:37:09   -13.709110c -0.51  -3.99    -0.0000           5
iter:  35 14:37:14   -13.708976c -0.61  -2.01    -0.0000           3
iter:  36 14:37:22   -13.709268c -0.66  -4.51c   -0.0000           5
iter:  37 14:37:32   -13.708782c -0.44  -4.30c   -0.0000           7
iter:  38 14:37:42   -13.705961c -0.03  -4.28c   -0.0000           7
iter:  39 14:37:51   -13.693990  +0.43  -3.99    -0.0000           6
iter:  40 14:38:02   -13.035440  +1.73  -3.98    -0.0000           8
iter:  41 14:38:17   -13.428570  +0.68  -2.52    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  42 14:38:36   -13.696785  +0.38  -4.52c   -0.0000           6
iter:  43 14:38:44   -13.710869  +0.12  -4.72c   -0.0000           5
iter:  44 14:38:49   -13.713486  -0.24  -3.45    -0.0000           4
iter:  45 14:38:55   -13.713903c -0.37  -4.34c   -0.0000           4
iter:  46 14:38:58   -13.713010c -0.51  -4.68c   -0.0000           2
iter:  47 14:39:04   -13.712917c -0.71  -4.56c   -0.0000           4
iter:  48 14:39:09   -13.712844c -0.90  -3.53    -0.0000           3
iter:  49 14:39:13   -13.712729c -1.21  -3.76    -0.0000           3
iter:  50 14:39:19   -13.712472c -1.31  -4.06c   -0.0000           4
iter:  51 14:39:23   -13.711797c -1.09  -3.60    -0.0000           3
iter:  52 14:39:29   -13.711257c -1.01  -4.05c   -0.0000           4
iter:  53 14:39:34   -13.711333c -1.19  -3.60    -0.0000           3
iter:  54 14:39:39   -13.711207c -1.22  -3.80    -0.0000           4
iter:  55 14:39:46   -13.710815c -1.05  -3.31    -0.0000           3
iter:  56 14:39:52   -13.710458c -0.99  -4.44c   -0.0000           4
iter:  57 14:39:59   -13.710155c -0.87  -4.51c   -0.0000           4
iter:  58 14:40:05   -13.709855c -0.68  -4.37c   -0.0000           4
iter:  59 14:40:11   -13.709317c -0.45  -4.11c   -0.0000           4
iter:  60 14:40:17   -13.706937c +0.27  -3.86    -0.0000           4
iter:  61 14:40:25   -13.688079  +0.56  -4.22c   -0.0000           5
iter:  62 14:40:34   -13.662784  +0.95  -4.58c   +0.0000           6
iter:  63 14:40:45   -13.264776  +1.23  -3.87    -0.0000           8
iter:  64 14:40:59   -13.380406  +1.03  -1.69    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 14:41:17   -13.702285  +0.45  -4.28c   -0.0000           5
iter:  66 14:41:25   -13.713879  +0.28  -4.13c   +0.0000           4
iter:  67 14:41:30   -13.717211  +0.05  -2.77    +0.0000           3
iter:  68 14:41:37   -13.714241c +0.27  -4.49c   +0.0000           5
iter:  69 14:41:44   -13.700343  +0.60  -3.96    +0.0000           5
iter:  70 14:41:53   -13.564826  +1.39  -3.61    +0.0000           6
iter:  71 14:42:00   -12.964031  +1.91  -3.59    +0.0000           5
iter:  72 14:42:10   -12.481408  +2.42  -3.56    +0.0000           6
iter:  73 14:42:24   -13.439551  +1.76  -4.29c   +0.0000          10
iter:  74 14:42:38   -12.517487  +2.42  -3.31    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 14:42:59   -12.664175  +1.94  -1.63    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 14:43:14   -13.198371  +1.15  -3.74    +0.0000           5
iter:  77 14:43:21   -13.075342  +1.88  -4.37c   +0.0000           5
iter:  78 14:43:35   -12.948211  +1.95  -3.84    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  79 14:43:56   -13.780912  +0.79  -4.37c   +0.0000           8
iter:  80 14:44:06   -13.853792  +0.81  -4.26c   +0.0000           7
iter:  81 14:44:16   -13.840480  +1.29  -3.85    +0.0000           7
iter:  82 14:44:28   -13.873229  +0.91  -4.15c   +0.0000           8
iter:  83 14:44:38   -13.625139  +1.99  -4.07c   +0.0000           7
iter:  84 14:44:50   -13.909905  +1.26  -4.81c   +0.0000           9
iter:  85 14:45:04   -13.945315  +1.28  -4.28c   +0.0000           9
iter:  86 14:45:18   -13.830954  +1.76  -4.85c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  87 14:45:38   -11.764702  +2.50  -2.67    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  88 14:46:03   -13.033849  +1.58  -2.54    +0.0000           9
iter:  89 14:46:30   -13.042137  +1.86  -3.99    +0.0000          19
iter:  90 14:46:46   -13.140914  +1.86  -4.77c   +0.0000          12
iter:  91 14:46:56   -13.263581  +1.62  -3.96    +0.0000           7
iter:  92 14:47:13   -13.332760  +1.50  -4.45c   +0.0000          12
iter:  93 14:47:29   -12.705255  +2.40  -4.51c   +0.0000          12
iter:  94 14:47:51   -13.386082  +1.72  -5.14c   +0.0000          14
iter:  95 14:48:14   -13.548426  +1.44  -4.45c   +0.0000          17
iter:  96 14:48:38   -13.539400  +1.38  -2.75    +0.0000          17
iter:  97 14:49:00   -13.644304  +0.67  -5.41c   +0.0000          16
iter:  98 14:49:22   -13.594146  +1.27  -5.12c   +0.0000          16
iter:  99 14:49:47   -13.638135  +0.84  -4.43c   +0.0000          17
iter: 100 14:50:10   -13.663804  +0.64  -5.14c   +0.0000          16
iter: 101 14:50:34   -13.675183  +0.61  -3.98    +0.0000          17
iter: 102 14:51:02   -13.694526  +0.28  -5.52c   +0.0000          18
iter: 103 14:51:31   -13.693390  +0.38  -4.70c   +0.0000          21
iter: 104 14:51:57   -13.695994c +0.31  -4.07c   +0.0000          19
iter: 105 14:52:18   -13.704653  +0.06  -4.70c   +0.0000          15
iter: 106 14:52:42   -13.708385  -0.25  -4.39c   +0.0000          16
iter: 107 14:53:05   -13.708643c -0.25  -3.65    +0.0000          17
iter: 108 14:53:40   -13.707591c -0.10  -3.81    +0.0000          25
iter: 109 14:54:04   -13.705227c -0.05  -4.63c   +0.0000          17
iter: 110 14:54:31   -13.704450c +0.21  -3.89    +0.0000          18
iter: 111 14:54:50   -13.708295c -0.23  -3.88    +0.0000          14
iter: 112 14:55:20   -13.709654  -0.29  -4.55c   +0.0000          21
iter: 113 14:55:41   -13.708616c -0.10  -5.00c   +0.0000          15
iter: 114 14:56:03   -13.709525c -0.17  -4.81c   +0.0000          16
iter: 115 14:56:26   -13.711164c -0.55  -5.15c   +0.0000          16
iter: 116 14:56:46   -13.711532c -0.61  -4.41c   -0.0000          15
iter: 117 14:57:06   -13.711070c -0.58  -4.96c   -0.0000          14
iter: 118 14:57:26   -13.710945c -0.54  -4.82c   -0.0000          12
iter: 119 14:57:48   -13.710931c -0.55  -3.80    -0.0000          15
iter: 120 14:58:09   -13.711380c -0.81  -4.59c   -0.0000          15
iter: 121 14:58:31   -13.710986c -0.78  -4.96c   -0.0000          16
iter: 122 14:58:52   -13.711078c -0.84  -4.26c   -0.0000          15
iter: 123 14:59:13   -13.709955c -0.58  -4.12c   -0.0000          15
iter: 124 14:59:32   -13.710363c -0.96  -3.89    -0.0000          13
iter: 125 14:59:51   -13.710663c -0.96  -4.43c   -0.0000          14
iter: 126 15:00:19   -13.709929c -0.77  -3.82    -0.0000          17
iter: 127 15:00:46   -13.710027c -0.79  -4.08c   -0.0000          18
iter: 128 15:01:08   -13.709022c -0.57  -4.52c   -0.0000          16
iter: 129 15:01:29   -13.709893c -1.00  -4.55c   -0.0000          14
iter: 130 15:01:51   -13.710564c -1.00  -4.36c   -0.0000          16
iter: 131 15:02:12   -13.710473c -0.99  -4.39c   -0.0000          15
iter: 132 15:02:34   -13.710474c -1.19  -4.40c   -0.0000          16
iter: 133 15:02:58   -13.710152c -0.98  -4.40c   -0.0000          16
iter: 134 15:03:21   -13.710141c -0.93  -4.49c   -0.0000          16
iter: 135 15:03:43   -13.710154c -1.17  -4.01c   -0.0000          15
iter: 136 15:04:05   -13.710389c -1.25  -4.74c   -0.0000          16
iter: 137 15:04:23   -13.710444c -1.42  -4.05c   -0.0000          13
iter: 138 15:04:34   -13.710438c -1.57  -5.01c   -0.0000           8
iter: 139 15:04:54   -13.710435c -1.57  -3.60    -0.0000          14
iter: 140 15:05:15   -13.710492c -1.69  -3.97    -0.0000          15
iter: 141 15:05:36   -13.710592c -1.76  -4.24c   -0.0000          15
iter: 142 15:05:57   -13.710561c -1.75  -4.20c   -0.0000          15
iter: 143 15:06:15   -13.710590c -2.03  -3.91    -0.0000          13
iter: 144 15:06:36   -13.710581c -2.07  -4.35c   -0.0000          15
iter: 145 15:06:51   -13.710554c -1.92  -4.70c   -0.0000          11
iter: 146 15:07:11   -13.710553c -2.27  -4.90c   -0.0000          14
iter: 147 15:07:31   -13.710502c -2.19  -5.39c   -0.0000          14
iter: 148 15:07:52   -13.710518c -2.50  -5.02c   -0.0000          15
iter: 149 15:08:10   -13.710521c -2.57  -4.26c   -0.0000          13
iter: 150 15:08:23   -13.710508c -2.28  -5.69c   -0.0000           9
iter: 151 15:08:34   -13.710479c -2.29  -5.01c   -0.0000           8
iter: 152 15:08:53   -13.710468c -2.38  -4.64c   -0.0000          14
iter: 153 15:09:02   -13.710488c -2.63  -4.70c   -0.0000           6
iter: 154 15:09:23   -13.710476c -2.45  -4.79c   -0.0000          14
iter: 155 15:09:40   -13.710454c -2.66  -4.00c   -0.0000          11
iter: 156 15:10:00   -13.710440c -2.69  -3.68    -0.0000          14
iter: 157 15:10:13   -13.710442c -2.25  -4.78c   -0.0000           8
iter: 158 15:10:32   -13.710432c -2.50  -5.05c   -0.0000          14
iter: 159 15:10:52   -13.710449c -2.85  -5.35c   -0.0000          13
iter: 160 15:11:02   -13.710443c -2.88  -5.12c   -0.0000           7
iter: 161 15:11:21   -13.710418c -2.66  -3.74    -0.0000          13
iter: 162 15:11:39   -13.710397c -2.66  -4.75c   -0.0000          13
iter: 163 15:11:49   -13.710408c -2.96  -6.05c   -0.0000           7
iter: 164 15:11:59   -13.710411c -2.96  -5.80c   -0.0000           7
iter: 165 15:12:11   -13.710408c -2.65  -5.37c   -0.0000           9
iter: 166 15:12:29   -13.710415c -2.78  -5.57c   -0.0000          13
iter: 167 15:12:47   -13.710415c -2.70  -4.20c   -0.0000          13
iter: 168 15:13:04   -13.710434c -2.90  -4.46c   -0.0000          12
iter: 169 15:13:26   -13.710440c -2.91  -4.56c   -0.0000          15
iter: 170 15:13:36   -13.710441c -3.03  -5.43c   -0.0000           7
iter: 171 15:13:46   -13.710440c -3.37  -5.24c   -0.0000           7
iter: 172 15:14:01   -13.710434c -3.50  -4.09c   -0.0000          11
iter: 173 15:14:11   -13.710422c -3.36  -5.16c   -0.0000           7
iter: 174 15:14:20   -13.710422c -3.31  -5.23c   -0.0000           6
iter: 175 15:14:38   -13.710425c -3.72  -4.93c   -0.0000          12
iter: 176 15:14:55   -13.710433c -3.56  -4.63c   -0.0000          12
iter: 177 15:15:05   -13.710431c -3.78  -5.51c   -0.0000           7
iter: 178 15:15:24   -13.710410c -3.03  -4.16c   -0.0000          14
iter: 179 15:15:42   -13.710418c -3.60  -5.53c   -0.0000          13
iter: 180 15:15:59   -13.710418c -3.97  -5.17c   -0.0000          12
iter: 181 15:16:15   -13.710413c -3.65  -5.02c   -0.0000          12
iter: 182 15:16:28   -13.710401c -3.36  -5.52c   -0.0000           9
iter: 183 15:16:45   -13.710381c -2.87  -4.29c   -0.0000          12
iter: 184 15:17:03   -13.710363c -3.06  -3.59    -0.0000          13
iter: 185 15:17:13   -13.710369c -3.28  -5.16c   -0.0000           7
iter: 186 15:17:26   -13.710367c -3.01  -6.44c   -0.0000           9
iter: 187 15:17:44   -13.710352c -2.38  -3.89    -0.0000          13
iter: 188 15:17:54   -13.710355c -2.90  -5.04c   -0.0000           7
iter: 189 15:18:14   -13.710354c -2.76  -3.55    -0.0000          15
iter: 190 15:18:31   -13.710340c -2.84  -5.11c   -0.0000          12
iter: 191 15:18:48   -13.710322c -2.84  -4.42c   -0.0000          12
iter: 192 15:19:01   -13.710317c -2.78  -5.04c   -0.0000           9
iter: 193 15:19:23   -13.710262c -2.11  -3.63    -0.0000          15
iter: 194 15:19:45   -13.710270c -2.19  -3.38    -0.0000          16
iter: 195 15:20:08   -13.710252c -1.91  -4.66c   -0.0000          16
iter: 196 15:20:33   -13.709967c -1.29  -4.54c   -0.0000          17
iter: 197 15:20:55   -13.709541c -1.03  -4.02c   -0.0000          16
iter: 198 15:21:22   -13.707166c -0.52  -4.36c   -0.0000          18
iter: 199 15:21:48   -13.706767c -0.49  -5.20c   -0.0000          17
iter: 200 15:22:11   -13.700086  -0.01  -5.03c   -0.0000          17
iter: 201 15:22:35   -13.600775  +0.94  -3.04    -0.0000          17
iter: 202 15:22:57   -13.659424  +0.65  -4.41c   -0.0000          16
iter: 203 15:23:21   -13.518677  +1.23  -4.90c   -0.0000          16
iter: 204 15:23:40   -13.260368  +1.58  -4.85c   -0.0000          14
iter: 205 15:24:01   -12.993233  +1.74  -4.33c   -0.0000          15
iter: 206 15:24:22   -12.262449  +2.03  -5.00c   -0.0000          15
iter: 207 15:24:43   -13.149942  +1.64  -4.82c   -0.0000          15
iter: 208 15:25:08   -13.565315  +1.18  -4.96c   -0.0000          17
iter: 209 15:25:29   -13.501347  +1.60  -4.68c   -0.0000          15
iter: 210 15:25:53   -13.738334  +0.71  -4.56c   -0.0000          17
iter: 211 15:26:15   -13.462377  +1.69  -3.26    -0.0000          16
iter: 212 15:26:38   -13.092771  +1.93  -4.15c   -0.0000          16
iter: 213 15:27:03   -12.628087  +1.96  -4.52c   -0.0000          18
iter: 214 15:27:32   -12.187890  +1.93  -4.43c   -0.0000          21
iter: 215 15:28:02   -13.167391  +1.81  -4.53c   -0.0000          20
iter: 216 15:28:37   -13.574583  +1.68  -3.43    -0.0000          24
iter: 217 15:30:56   -13.915157  +0.13  -1.66    -0.0000         101
iter: 218 15:31:26   -13.636060  +1.43  -4.40c   -0.0000          22
iter: 219 15:31:53   -13.588564  +1.20  -4.68c   -0.0000          19
iter: 220 15:32:15   -13.618482  +0.99  -3.79    -0.0000          16
iter: 221 15:34:42   -13.829276  +0.42  -1.94    -0.0000         101
iter: 222 15:37:12   -13.913960  +0.69  -1.62    +0.0000         101
iter: 223 15:37:25   -14.020674  +0.61  -3.72    +0.0000           9
iter: 224 15:37:38   -13.945139  +1.52  -3.12    +0.0000           9
iter: 225 15:37:50   -14.003162  +0.97  -4.22c   +0.0000           9
iter: 226 15:38:01   -14.040187  +0.70  -3.55    +0.0000           8
iter: 227 15:38:15   -14.014468  +1.23  -3.20    +0.0000           8
iter: 228 15:38:29   -14.081740  +0.44  -4.19c   +0.0000          10
iter: 229 15:38:39   -14.090237  +0.36  -3.76    +0.0000           7
iter: 230 15:38:49   -14.093548  +0.35  -4.30c   -0.0000           7
iter: 231 15:38:59   -14.063765  +1.12  -4.36c   -0.0000           7
iter: 232 15:39:08   -14.095780  +0.57  -3.58    -0.0000           6
iter: 233 15:39:18   -14.108159  +0.02  -4.00    -0.0000           7
iter: 234 15:39:28   -14.093885  +0.78  -4.10c   -0.0000           7
iter: 235 15:39:37   -14.111504  -0.23  -4.37c   -0.0000           6
iter: 236 15:39:45   -14.113395  -0.87  -4.07c   +0.0000           6
iter: 237 15:39:54   -14.112912c -0.40  -4.01c   +0.0000           6
iter: 238 15:40:03   -14.110866c +0.12  -3.98    +0.0000           6
iter: 239 15:40:10   -14.103351  +0.56  -4.44c   +0.0000           5
iter: 240 15:40:19   -14.115237  -1.08  -4.15c   +0.0000           6
iter: 241 15:40:28   -14.115555  -1.34  -4.48c   +0.0000           6
iter: 242 15:40:36   -14.115137c -0.61  -3.92    +0.0000           6
iter: 243 15:40:43   -14.114511c -0.34  -4.65c   +0.0000           5
iter: 244 15:40:52   -14.115787c -1.06  -4.13c   +0.0000           6
iter: 245 15:40:59   -14.116047c -1.51  -4.41c   +0.0000           5
iter: 246 15:41:06   -14.116125c -1.57  -4.88c   +0.0000           5
iter: 247 15:41:15   -14.113989c -0.14  -4.38c   +0.0000           6
iter: 248 15:41:20   -14.116108c -1.01  -3.35    +0.0000           4
iter: 249 15:41:26   -14.116390c -1.51  -3.49    +0.0000           4
iter: 250 15:41:32   -14.116367c -1.28  -3.36    +0.0000           4
iter: 251 15:41:40   -14.115074c -0.34  -3.50    +0.0000           5
iter: 252 15:41:45   -14.116463c -1.36  -4.71c   +0.0000           4
iter: 253 15:41:51   -14.116598c -1.76  -3.06    -0.0000           4
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iter: 255 15:42:06   -14.116300c -0.92  -4.67c   -0.0000           5
iter: 256 15:42:11   -14.116672c -1.96  -4.59c   -0.0000           4
iter: 257 15:42:17   -14.116710c -2.45  -4.60c   +0.0000           4
iter: 258 15:42:22   -14.116717c -2.55  -3.66    +0.0000           3
iter: 259 15:42:27   -14.116675c -1.81  -4.86c   -0.0000           4
iter: 260 15:42:35   -14.116720c -2.60  -4.69c   +0.0000           4
iter: 261 15:42:41   -14.116730c -2.96  -4.73c   +0.0000           4
iter: 262 15:42:47   -14.116732c -2.90  -4.76c   +0.0000           4
iter: 263 15:42:53   -14.116713c -2.12  -3.92    +0.0000           3
iter: 264 15:42:59   -14.116735c -2.92  -4.37c   +0.0000           4
iter: 265 15:43:05   -14.116739c -3.19  -4.10c   +0.0000           4
iter: 266 15:43:09   -14.116739c -3.11  -4.83c   -0.0000           3
iter: 267 15:43:14   -14.116730c -2.42  -3.92    -0.0000           3
iter: 268 15:43:20   -14.116741c -3.23  -4.99c   -0.0000           4
iter: 269 15:43:25   -14.116744c -3.45  -5.24c   -0.0000           4
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iter: 273 15:43:48   -14.116746c -3.62  -3.76    -0.0000           4
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iter: 275 15:43:57   -14.116746c -3.46  -4.83c   -0.0000           2
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iter: 302 15:45:53   -14.116741c -3.04  -4.20c   -0.0000           4
iter: 303 15:45:59   -14.116738c -2.91  -4.54c   -0.0000           4
iter: 304 15:46:06   -14.116551c -1.56  -5.04c   -0.0000           5
iter: 305 15:46:13   -14.116731c -2.58  -5.14c   +0.0000           5
iter: 306 15:46:20   -14.116724c -2.26  -4.86c   -0.0000           5
iter: 307 15:46:26   -14.116743c -3.01  -4.93c   -0.0000           4
iter: 308 15:46:32   -14.116747c -3.84  -5.06c   -0.0000           4
iter: 309 15:46:38   -14.116747c -4.13  -3.52    -0.0000           3
iter: 310 15:46:42   -14.116748c -4.87  -4.07c   -0.0000           3
iter: 311 15:46:47   -14.116747c -4.88  -3.93    +0.0000           3
iter: 312 15:46:50   -14.116747c -4.85  -4.78c   -0.0000           2
iter: 313 15:46:55   -14.116746c -3.96  -4.16c   -0.0000           3
iter: 314 15:46:57   -14.116747c -4.79  -5.74c   -0.0000           1
iter: 315 15:46:58   -14.116747c -5.31  -5.31c   -0.0000           1
iter: 316 15:47:00   -14.116747c -5.63  -6.14c   -0.0000           1
iter: 317 15:47:03   -14.116747c -5.02  -4.85c   -0.0000           2
iter: 318 15:47:06   -14.116747c -4.77  -5.78c   -0.0000           1
iter: 319 15:47:08   -14.116747c -5.11  -6.16c   -0.0000           1
iter: 320 15:47:10   -14.116747c -5.27  -5.59c   -0.0000           1
iter: 321 15:47:12   -14.116747c -5.19  -5.62c   -0.0000           1
iter: 322 15:47:14   -14.116747c -5.29  -5.55c   -0.0000           1
iter: 323 15:47:16   -14.116747c -5.61  -5.77c   -0.0000           1
iter: 324 15:47:17   -14.116747c -5.55  -5.81c   -0.0000           1
iter: 325 15:47:19   -14.116747c -5.39  -5.70c   -0.0000           1
iter: 326 15:47:22   -14.116747c -5.40  -5.64c   -0.0000           1
iter: 327 15:47:24   -14.116747c -5.86  -6.15c   -0.0000           1
iter: 328 15:47:26   -14.116747c -5.96  -6.04c   -0.0000           1
iter: 329 15:47:28   -14.116747c -5.81  -5.76c   -0.0000           1
iter: 330 15:47:29   -14.116747c -5.47  -5.55c   -0.0000           1
iter: 331 15:47:31   -14.116747c -5.58  -5.72c   -0.0000           1
iter: 332 15:47:34   -14.116747c -5.01  -5.00c   -0.0000           2
iter: 333 15:47:36   -14.116747c -5.35  -5.50c   -0.0000           1
iter: 334 15:47:38   -14.116747c -5.63  -5.33c   -0.0000           1
iter: 335 15:47:39   -14.116747c -5.44  -5.63c   -0.0000           1
iter: 336 15:47:43   -14.116747c -4.74  -4.71c   -0.0000           2
iter: 337 15:47:47   -14.116747c -5.18  -4.43c   -0.0000           3
iter: 338 15:47:51   -14.116747c -5.45  -4.33c   -0.0000           3
iter: 339 15:47:53   -14.116747c -5.72  -5.83c   -0.0000           1
iter: 340 15:47:55   -14.116747c -5.67  -5.69c   -0.0000           1
iter: 341 15:47:57   -14.116747c -5.63  -5.69c   -0.0000           1
iter: 342 15:47:59   -14.116747c -5.39  -5.64c   -0.0000           1
iter: 343 15:48:05   -14.116735c -2.75  -4.95c   -0.0000           4
iter: 344 15:48:09   -14.116747c -4.84  -3.48    -0.0000           3
iter: 345 15:48:13   -14.116747c -4.33  -3.76    -0.0000           3
iter: 346 15:48:18   -14.116747c -4.72  -3.99    -0.0000           3
iter: 347 15:48:22   -14.116747c -4.48  -3.92    -0.0000           3
iter: 348 15:48:27   -14.116746c -4.10  -3.65    -0.0000           3
iter: 349 15:48:31   -14.116747c -4.36  -3.97    -0.0000           3
iter: 350 15:48:37   -14.116747c -4.15  -5.16c   -0.0000           4
iter: 351 15:48:43   -14.116747c -4.59  -4.73c   -0.0000           4
iter: 352 15:48:46   -14.116747c -4.73  -5.36c   -0.0000           1
iter: 353 15:48:48   -14.116747c -5.31  -5.86c   -0.0000           1
iter: 354 15:48:51   -14.116747c -4.15  -4.83c   -0.0000           2
iter: 355 15:48:54   -14.116747c -4.63  -4.64c   -0.0000           2
iter: 356 15:48:59   -14.116747c -5.00  -4.02c   -0.0000           3
iter: 357 15:49:01   -14.116747c -4.54  -5.57c   -0.0000           1
iter: 358 15:49:06   -14.116747c -4.73  -5.33c   -0.0000           4
iter: 359 15:49:12   -14.116747c -4.96  -5.01c   -0.0000           4
iter: 360 15:49:18   -14.116747c -4.97  -4.92c   -0.0000           4
iter: 361 15:49:20   -14.116747c -4.43  -4.96c   -0.0000           1
iter: 362 15:49:23   -14.116747c -4.79  -4.65c   -0.0000           2
iter: 363 15:49:25   -14.116747c -4.41  -5.29c   -0.0000           1
iter: 364 15:49:26   -14.116747c -5.19  -5.73c   -0.0000           1
iter: 365 15:49:28   -14.116747c -5.75  -5.76c   -0.0000           1
iter: 366 15:49:30   -14.116747c -5.61  -5.84c   -0.0000           1
iter: 367 15:49:32   -14.116747c -5.01  -5.17c   -0.0000           1
iter: 368 15:49:35   -14.116747c -4.82  -4.64c   -0.0000           2
iter: 369 15:49:38   -14.116747c -4.93  -5.46c   -0.0000           2
iter: 370 15:49:42   -14.116747c -5.54  -4.38c   -0.0000           3
iter: 371 15:49:45   -14.116747c -4.87  -4.63c   -0.0000           2
iter: 372 15:49:50   -14.116747c -5.59  -4.10c   -0.0000           3
iter: 373 15:49:51   -14.116747c -6.46c -6.32c   -0.0000           1

Occupied states converged after 605 e/g evaluations
Unoccupied states are not converged.

Converged after 373 iterations.

Dipole moment: (-0.000115, 0.392546, 0.300490) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.399972)
   1 H  ( 0.000000,  0.000000, -0.002333)
   2 H  ( 0.000000,  0.000000,  0.001355)
   3 H  ( 0.000000,  0.000000,  0.001346)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +17.589492
Potential:      -17.151192
External:        +0.000000
XC:             -14.804891
Entropy (-ST):   +0.000000
Local:           +0.249843
SIC:             +0.000000
--------------------------
Free energy:    -14.116747
Extrapolated:   -14.116747

Spin contamination: 0.962902 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.81657    1.00000    -27.91408    1.00000
    1    -16.66551    1.00000    -17.06187    1.00000
    2    -16.57683    1.00000    -16.76687    1.00000
    3    -10.00117    0.00000    -14.18397    1.00000
    4     -2.58448    0.00000     -2.06566    0.00000
    5     -1.56941    1.00000     -0.27484    0.00000
    6     -0.23192    0.00000     -0.23503    0.00000
    7      0.19530    0.00000     -0.00964    0.00000
    8      0.21692    0.00000      0.70253    0.00000
    9      0.26422    0.00000      0.73129    0.00000
   10      0.34881    0.00000      0.96499    0.00000
   11      2.56903    0.00000      2.39451    0.00000
   12     12.36405    0.00000     10.70631    0.00000
   13    105.58142    0.00000     15.74028    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.026     0.026   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.687     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.219     0.219   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.107     0.003   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.020     0.020   0.0% |
  Communicate to 1D:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 1.336     1.336   0.0% |
 vbar:                                       0.004     0.004   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4580.062     2.165   0.0% |
 Apply hamiltonian:                          0.157     0.157   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.020     0.020   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:                4575.108    23.731   0.5% |
  Get Search Direction:                    101.006   101.006   2.2% ||
  Inner loop:                             4443.632    63.319   1.4% ||
   Energy and gradients:                   526.206    11.867   0.3% |
    Unitary gradients:                      23.515    23.515   0.5% |
    e/g grid calculations:                 490.824     9.953   0.2% |
     Apply hamiltonian:                    480.871   480.871  10.5% |---|
   Unitary matrix:                           1.339     1.339   0.0% |
   Update Kohn-Sham energy:               3852.768     0.159   0.0% |
    Density:                                79.936     0.071   0.0% |
     Atomic density matrices:                7.126     7.126   0.2% |
     Mix:                                   62.389    62.389   1.4% ||
     Multipole moments:                      1.035     1.035   0.0% |
     Pseudo density:                         9.316     9.259   0.2% |
      Symmetrize density:                    0.056     0.056   0.0% |
    Hamiltonian:                          3772.673     4.272   0.1% |
     Atomic:                                 0.736     0.726   0.0% |
      XC Correction:                         0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:          1.109     1.109   0.0% |
     Communicate:                          291.311   291.311   6.4% |--|
     Hartree integrate/restrict:            53.883    53.883   1.2% |
     New Kinetic Energy:                    27.527    27.527   0.6% |
     Poisson:                              319.125    13.482   0.3% |
      Communicate from 1D:                  70.471    70.471   1.5% ||
      Communicate from 2D:                  52.975    52.975   1.2% |
      Communicate to 1D:                    51.356    51.356   1.1% |
      Communicate to 2D:                    64.049    64.049   1.4% ||
      FFT 1D:                               23.487    23.487   0.5% |
      FFT 2D:                               43.304    43.304   0.9% |
     XC 3D grid:                          3067.972  3067.972  66.9% |--------------------------|
     vbar:                                   6.737     6.737   0.1% |
  Orthonormalize:                            6.739     0.143   0.0% |
   calc_s_matrix:                            1.144     1.144   0.0% |
   inverse-cholesky:                         1.036     1.036   0.0% |
   projections:                              0.096     0.096   0.0% |
   rotate_psi_s:                             4.320     4.320   0.1% |
 Hamiltonian:                                1.181     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:                               0.094     0.094   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.013     0.013   0.0% |
  Poisson:                                   0.124     0.004   0.0% |
   Communicate from 1D:                      0.030     0.030   0.0% |
   Communicate from 2D:                      0.024     0.024   0.0% |
   Communicate to 1D:                        0.017     0.017   0.0% |
   Communicate to 2D:                        0.029     0.029   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.013     0.013   0.0% |
  XC 3D grid:                                0.930     0.930   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.020     0.000   0.0% |
  Orthonormalize:                            0.020     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:                             0.011     0.011   0.0% |
 Subspace diag:                              1.406     0.002   0.0% |
  calc_h_matrix:                             1.290     0.043   0.0% |
   Apply hamiltonian:                        1.247     1.247   0.0% |
  diagonalize:                               0.017     0.017   0.0% |
  rotate_psi:                                0.098     0.098   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       3.534     3.534   0.1% |
-------------------------------------------------------------------
Total:                                              4585.309 100.0%

Memory usage: 468.15 MiB
Date: Fri Oct 13 15:49:54 2023
