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

User:   aes38@compute-8
Date:   Fri Oct  6 22:02:24 2023
Arch:   x86_64
Pid:    47862
CWD:    /users/home/aes38/Rydberg/new/water/complex/sic/fourthext
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/complex/lcao/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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

  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: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

Wave functions: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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*136 grid
  Fine grid: 264*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 264*288*272 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, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 135.55 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 24.74 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.23 MiB
      Arrays: 10.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 0.68 MiB
      C [qnM]: 0.02 MiB
      S, T [2 x qmm]: 0.05 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.61 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 40
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                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:
  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

  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: -2065.832626  # 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: Limited-memory SR1P algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.89 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 24.74 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.23 MiB
      Arrays: 10.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 0.68 MiB
      C [qnM]: 0.02 MiB
      S, T [2 x qmm]: 0.05 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.61 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 40
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 22:02:32     1.467093         -15.75c   -2.0000
iter:   2 22:02:37     1.294765         -15.59c   -2.0000
iter:   3 22:02:42     1.292412         -15.70c   -2.0000
iter:   4 22:02:46     1.292409c        -15.75c   -2.0000
iter:   5 22:02:51     1.290917c        -15.72c   -2.0000
iter:   6 22:02:55     1.292272c        -15.63c   -2.0000
iter:   7 22:03:00     1.292270c        -15.64c   -2.0000
iter:   8 22:03:05     1.292265c        -15.67c   -2.0000
iter:   9 22:03:09     1.968029  +2.01  -1.82    -2.0000
iter:  10 22:03:14     1.536550  +2.00  -1.80    -2.0000
iter:  11 22:03:19     1.766469  +1.93  -1.86    -2.0000
iter:  12 22:03:23     1.436365  +1.52  -1.84    -2.0000
iter:  13 22:03:28     1.184996  +0.78  -1.95    -2.0000
iter:  14 22:03:33     1.222855  +1.09  -2.18    -2.0000
iter:  15 22:03:37     1.149678  -0.20  -2.13    -2.0000
iter:  16 22:03:42     1.146307  -0.44  -3.01    -2.0000
iter:  17 22:03:47     1.146459c -0.42  -4.36c   -2.0000
iter:  18 22:03:51     1.190111  +0.76  -2.46    -2.0000
iter:  19 22:03:56     2.093964  +2.05  -1.89    -2.0000
iter:  20 22:04:00     1.477484  +1.66  -2.26    -2.0000
iter:  21 22:04:05     1.749712  +1.84  -1.71    -2.0000
iter:  22 22:04:10     2.031761  +2.07  -1.86    -2.0000
iter:  23 22:04:14     2.114526  +1.95  -1.99    -2.0000
iter:  24 22:04:19     1.576878  +1.59  -1.89    -2.0000
iter:  25 22:04:24     1.283677  +1.06  -1.94    -2.0000
iter:  26 22:04:28     1.237621  +1.32  -2.08    -2.0000
iter:  27 22:04:33     1.200982  +0.76  -2.22    -2.0000
iter:  28 22:04:38     1.255965  +1.41  -2.16    -2.0000
iter:  29 22:04:42     1.167590  +0.46  -2.20    -2.0000
iter:  30 22:04:47     1.165932  +0.44  -3.85    -2.0000
iter:  31 22:04:52     2.078127  +1.93  -1.60    -2.0000
iter:  32 22:04:57     1.172758  +0.49  -1.70    -2.0000
iter:  33 22:05:01     1.161784  +0.26  -2.74    -2.0000
iter:  34 22:05:06     1.146211  -0.10  -2.74    -2.0000
iter:  35 22:05:11     1.143969  -0.86  -3.72    -2.0000
iter:  36 22:05:15     1.146266c -0.53  -3.82    -2.0000
iter:  37 22:05:20     1.144878c -0.46  -2.55    -2.0000
iter:  38 22:05:25     1.142382c -1.12  -3.07    -2.0000
iter:  39 22:05:29     1.144951c -0.40  -2.73    -2.0000
iter:  40 22:05:34     1.142664c -0.46  -2.97    -2.0000
iter:  41 22:05:39     1.140932  -0.70  -3.24    -2.0000
iter:  42 22:05:43     1.140714c -1.03  -3.53    -2.0000
iter:  43 22:05:48     1.140583c -1.00  -4.17c   -2.0000
iter:  44 22:05:52     1.145178  -0.23  -3.02    -2.0000
iter:  45 22:05:57     1.150413  +0.32  -2.79    -2.0000
iter:  46 22:06:02     1.141722  -0.47  -3.12    -2.0000
iter:  47 22:06:06     1.158030  +0.27  -2.81    -2.0000
iter:  48 22:06:11     1.165599  +0.58  -3.06    -2.0000
iter:  49 22:06:16     1.147913  -0.45  -2.63    -2.0000
iter:  50 22:06:20     1.143869  -1.13  -3.06    -2.0000
iter:  51 22:06:25     1.144238  -0.74  -3.46    -2.0000
iter:  52 22:06:30     1.170440  +0.65  -2.72    -2.0000
iter:  53 22:06:34     1.143390  -2.07  -2.73    -2.0000
iter:  54 22:06:39     1.143444  -1.92  -4.20c   -2.0000
iter:  55 22:06:44     1.165386  +0.24  -2.50    -2.0000
iter:  56 22:06:48     1.143474  -1.64  -2.61    -2.0000
iter:  57 22:06:53     1.143220  -2.26  -3.86    -2.0000
iter:  58 22:06:57     1.143324c -1.55  -3.38    -2.0000
iter:  59 22:07:02     1.143224c -1.74  -3.65    -2.0000
iter:  60 22:07:07     1.222383  +1.11  -2.33    -2.0000
iter:  61 22:07:11     1.143164  -1.93  -2.32    -2.0000
iter:  62 22:07:16     1.143135  -1.77  -4.20c   -2.0000
iter:  63 22:07:21     1.143131c -1.88  -4.60c   -2.0000
iter:  64 22:07:25     1.143132c -1.89  -5.69c   -2.0000
iter:  65 22:07:30     1.143588c -1.25  -3.47    -2.0000
iter:  66 22:07:34     1.143258c -1.55  -3.55    -2.0000
iter:  67 22:07:39     1.143420c -1.56  -3.54    -2.0000
iter:  68 22:07:44     1.143638c -1.46  -3.33    -2.0000
iter:  69 22:07:48     1.144766c -0.50  -3.29    -2.0000
iter:  70 22:07:53     1.147192c -0.22  -3.00    -2.0000
iter:  71 22:07:58     1.143388c -1.99  -3.16    -2.0000
iter:  72 22:08:02     1.143371c -2.03  -4.87c   -2.0000
iter:  73 22:08:07     1.143754c -1.24  -3.08    -2.0000
iter:  74 22:08:12     1.143308c -2.57  -3.28    -2.0000
iter:  75 22:08:16     1.143289c -3.07  -4.37c   -2.0000
iter:  76 22:08:21     1.143292c -2.98  -4.99c   -2.0000
iter:  77 22:08:25     1.143492c -1.66  -3.56    -2.0000
iter:  78 22:08:30     1.143585c -1.51  -3.65    -2.0000
iter:  79 22:08:35     1.143845c -1.26  -3.39    -2.0000
iter:  80 22:08:39     1.143370c -1.81  -3.54    -2.0000
iter:  81 22:08:44     1.143280c -2.45  -3.76    -2.0000
iter:  82 22:08:48     1.143281c -2.79  -4.35c   -2.0000
iter:  83 22:08:53     1.143276c -2.70  -4.55c   -2.0000
iter:  84 22:08:58     1.143312c -1.97  -4.35c   -2.0000
iter:  85 22:09:02     1.143273c -2.81  -4.32c   -2.0000
iter:  86 22:09:07     1.143287c -2.74  -4.24c   -2.0000
iter:  87 22:09:12     1.143311c -2.71  -3.89    -2.0000
iter:  88 22:09:16     1.143588c -1.30  -3.45    -2.0000
iter:  89 22:09:21     1.144307c -0.74  -3.20    -2.0000
iter:  90 22:09:25     1.143410c -1.90  -3.31    -2.0000
iter:  91 22:09:30     1.143324c -2.84  -3.76    -2.0000
iter:  92 22:09:35     1.143315c -3.01  -4.27c   -2.0000
iter:  93 22:09:39     1.143318c -2.94  -5.27c   -2.0000
iter:  94 22:09:44     1.143340c -2.63  -4.10c   -2.0000
iter:  95 22:09:49     1.143413c -2.27  -3.44    -2.0000
iter:  96 22:09:53     1.144954c -0.95  -3.11    -2.0000
iter:  97 22:09:58     1.143431c -1.94  -3.32    -2.0000
iter:  98 22:10:03     1.143382c -2.33  -3.80    -2.0000
iter:  99 22:10:07     1.143675c -1.27  -3.71    -2.0000
iter: 100 22:10:12     1.143435c -1.99  -3.64    -2.0000
iter: 101 22:10:17     1.143410c -1.71  -3.87    -2.0000
iter: 102 22:10:21     1.143361c -2.60  -3.84    -2.0000
iter: 103 22:10:26     1.143339c -3.10  -4.75c   -2.0000
iter: 104 22:10:31     1.143348c -2.88  -4.36c   -2.0000
iter: 105 22:10:35     1.143341c -3.00  -4.32c   -2.0000
iter: 106 22:10:40     1.143356c -2.58  -4.15c   -2.0000
iter: 107 22:10:44     1.143580c -1.60  -3.41    -2.0000
iter: 108 22:10:49     1.143477c -1.43  -3.28    -2.0000
iter: 109 22:10:54     1.143630c -1.51  -3.25    -2.0000
iter: 110 22:10:58     1.143913c -1.47  -2.88    -2.0000
iter: 111 22:11:03     1.149060  +0.34  -1.82    -2.0000
iter: 112 22:11:08     1.138628  +0.77  -1.92    -2.0000
iter: 113 22:11:12     1.154608  +0.23  -1.84    -2.0000
iter: 114 22:11:17     1.154598  -0.13  -2.11    -2.0000
iter: 115 22:11:22     1.937594  +1.80  -2.03    -2.0000
iter: 116 22:11:26     1.168305  +0.34  -2.02    -2.0000
iter: 117 22:11:31     1.154646  +0.26  -2.76    -2.0000
iter: 118 22:11:35     1.155975  +0.58  -2.93    -2.0000
iter: 119 22:11:40     1.144338  -0.07  -2.89    -2.0000
iter: 120 22:11:45     1.145066  +0.04  -3.57    -2.0000
iter: 121 22:11:49     1.145627c -0.01  -3.23    -2.0000
iter: 122 22:11:54     1.147648c -0.05  -3.14    -2.0000
iter: 123 22:11:59     1.226524  +0.94  -2.26    -2.0000
iter: 124 22:12:03     1.192864  +0.79  -2.24    -2.0000
iter: 125 22:12:08     1.226183  +0.66  -2.11    -2.0000
iter: 126 22:12:12     1.302131  +1.55  -1.64    -2.0000
iter: 127 22:12:17     1.497416  +2.04  -1.90    -2.0000
iter: 128 22:12:22     1.565635  +2.21  -1.57    -2.0000
iter: 129 22:12:26     0.871801  +1.78  -1.76    -2.0000
iter: 130 22:12:31     1.232301  +1.68  -1.71    -2.0000
iter: 131 22:12:36     1.251430  +1.33  -1.72    -2.0000
iter: 132 22:12:40     1.139713  +0.96  -1.69    -2.0000
iter: 133 22:12:45     1.933932  +2.00  -1.46    -2.0000
iter: 134 22:12:50     1.457735  +1.76  -1.81    -2.0000
iter: 135 22:12:54     2.207504  +2.33  -1.81    -2.0000
iter: 136 22:12:59     3.200226  +2.71  -1.75    -2.0000
iter: 137 22:13:04     2.146453  +2.39  -1.76    -2.0000
iter: 138 22:13:08     2.092692  +2.26  -1.90    -2.0000
iter: 139 22:13:13     1.545923  +1.77  -1.78    -2.0000
iter: 140 22:13:17     1.456683  +1.69  -1.90    -2.0000
iter: 141 22:13:22     1.245036  +1.41  -1.91    -2.0000
iter: 142 22:13:27     1.341890  +1.70  -2.02    -2.0000
iter: 143 22:13:31     2.015096  +2.12  -2.01    -2.0000
iter: 144 22:13:36     1.045089  +0.80  -1.93    -2.0000
iter: 145 22:13:41     1.035255  +0.99  -2.70    -2.0000
iter: 146 22:13:45     1.031511  +0.82  -3.09    -2.0000
iter: 147 22:13:50     1.033464c +0.79  -3.66    -2.0000
iter: 148 22:13:55     1.121268  +0.60  -2.26    -2.0000
iter: 149 22:13:59     1.517494  +1.48  -1.91    -2.0000
iter: 150 22:14:04     1.263415  +0.96  -1.91    -2.0000
iter: 151 22:14:09     1.187468  +0.47  -2.42    -2.0000
iter: 152 22:14:13     1.192181  +0.53  -3.31    -2.0000
iter: 153 22:14:18     1.730002  +1.75  -1.63    -2.0000
iter: 154 22:14:23     1.781121  +1.92  -1.84    -2.0000
iter: 155 22:14:27     1.940887  +1.85  -1.82    -2.0000
iter: 156 22:14:32     1.249850  +0.91  -1.89    -2.0000
iter: 157 22:14:36     1.155610  +0.43  -2.38    -2.0000
iter: 158 22:14:41     1.184906  +0.88  -2.79    -2.0000
iter: 159 22:14:46     1.164699  +0.41  -2.62    -2.0000
iter: 160 22:14:51     1.142666  +0.09  -2.90    -2.0000
iter: 161 22:14:55     1.240106  +0.83  -2.31    -2.0000
iter: 162 22:15:00     1.697977  +2.07  -1.71    -2.0000
iter: 163 22:15:05     1.240703  +1.25  -1.68    -2.0000
iter: 164 22:15:09     1.280446  +0.97  -2.03    -2.0000
iter: 165 22:15:14     1.236918  +0.65  -2.38    -2.0000
iter: 166 22:15:18     1.197261  +0.23  -2.77    -2.0000
iter: 167 22:15:23     1.208842  +0.38  -2.87    -2.0000
iter: 168 22:15:28     1.773553  +1.43  -1.56    -2.0000
iter: 169 22:15:32     1.293954  +0.97  -1.53    -2.0000
iter: 170 22:15:37     1.986361  +2.18  -1.75    -2.0000
iter: 171 22:15:42     1.362588  +1.36  -1.55    -2.0000
iter: 172 22:15:46     1.542308  +1.69  -2.12    -2.0000
iter: 173 22:15:51     2.119457  +2.38  -1.99    -2.0000
iter: 174 22:15:56     1.924939  +1.94  -2.02    -2.0000
iter: 175 22:16:00     1.650014  +1.63  -1.96    -2.0000
iter: 176 22:16:05     1.435121  +1.56  -1.96    -2.0000
iter: 177 22:16:10     1.411383  +1.56  -1.86    -2.0000
iter: 178 22:16:14     1.178269  +0.49  -2.01    -2.0000
iter: 179 22:16:19     1.152796  +0.16  -2.66    -2.0000
iter: 180 22:16:23     1.146089  -0.15  -2.93    -2.0000
iter: 181 22:16:28     1.156939  +0.34  -2.80    -2.0000
iter: 182 22:16:33     1.144161  -0.30  -2.67    -2.0000
iter: 183 22:16:37     1.886384  +2.06  -1.78    -2.0000
iter: 184 22:16:42     1.143545  -0.46  -1.78    -2.0000
iter: 185 22:16:47     1.151555  +0.06  -2.65    -2.0000
iter: 186 22:16:51     1.154446  +0.41  -2.25    -2.0000
iter: 187 22:16:56     1.138117  -0.13  -3.00    -2.0000
iter: 188 22:17:01     1.149487  +0.04  -2.86    -2.0000
iter: 189 22:17:05     1.147291  -0.69  -2.59    -2.0000
iter: 190 22:17:10     1.145660c -1.12  -3.13    -2.0000
iter: 191 22:17:15     1.165880  +0.46  -2.62    -2.0000
iter: 192 22:17:19     1.187332  +0.94  -2.49    -2.0000
iter: 193 22:17:24     1.308569  +1.16  -2.29    -2.0000
iter: 194 22:17:28     1.163805  +0.44  -2.40    -2.0000
iter: 195 22:17:33     1.993875  +2.12  -1.79    -2.0000
iter: 196 22:17:38     1.146085  -0.90  -1.77    -2.0000
iter: 197 22:17:42     1.146675  -0.67  -3.29    -2.0000
iter: 198 22:17:47     1.145781c -0.51  -2.99    -2.0000
iter: 199 22:17:52     1.503957  +1.56  -2.16    -2.0000
iter: 200 22:17:56     1.144244  -1.51  -2.14    -2.0000
iter: 201 22:18:01     1.143970  -1.61  -3.50    -2.0000
iter: 202 22:18:06     1.143966c -1.61  -5.42c   -2.0000
iter: 203 22:18:10     1.167941  +0.50  -2.73    -2.0000
iter: 204 22:18:15     1.144059  -1.20  -2.73    -2.0000
iter: 205 22:18:20     1.145214  -1.06  -3.21    -2.0000
iter: 206 22:18:24     1.145858c -1.14  -2.91    -2.0000
iter: 207 22:18:29     1.145251c -1.33  -3.55    -2.0000
iter: 208 22:18:33     1.145008c -1.52  -3.89    -2.0000
iter: 209 22:18:38     1.145858c -1.19  -3.32    -2.0000
iter: 210 22:18:43     1.167125  +0.10  -2.60    -2.0000
iter: 211 22:18:47     1.176258  +0.77  -2.48    -2.0000
iter: 212 22:18:52     1.235422  +0.94  -2.32    -2.0000
iter: 213 22:18:57     1.148091  -0.30  -2.50    -2.0000
iter: 214 22:19:01     1.145456  -0.36  -3.04    -2.0000
iter: 215 22:19:06     1.144590c -1.09  -3.34    -2.0000
iter: 216 22:19:11     1.144363c -1.12  -3.87    -2.0000
iter: 217 22:19:15     1.145838c -0.68  -3.60    -2.0000
iter: 218 22:19:20     1.144929c -0.74  -3.54    -2.0000
iter: 219 22:19:25     1.145176c -0.97  -3.46    -2.0000
iter: 220 22:19:29     1.148874c -0.58  -2.97    -2.0000
iter: 221 22:19:34     1.305254  +1.53  -2.05    -2.0000
iter: 222 22:19:38     1.185557  +0.88  -1.94    -2.0000
iter: 223 22:19:43     1.151172  -0.32  -2.36    -2.0000
iter: 224 22:19:48     1.146636  -0.90  -3.02    -2.0000
iter: 225 22:19:53     1.159948  +0.02  -2.46    -2.0000
iter: 226 22:19:57     1.279087  +0.80  -1.61    -2.0000
iter: 227 22:20:02     1.153108  -0.05  -1.85    -2.0000
iter: 228 22:20:07     1.143728  -1.57  -2.61    -2.0000
iter: 229 22:20:11     1.153910  +0.06  -2.81    -2.0000
iter: 230 22:20:16     1.149598  -0.25  -2.78    -2.0000
iter: 231 22:20:21     1.145644  -0.40  -2.97    -2.0000
iter: 232 22:20:25     1.523724  +1.77  -2.29    -2.0000
iter: 233 22:20:30     1.144773  -0.69  -2.26    -2.0000
iter: 234 22:20:34     1.150124  -0.04  -3.06    -2.0000
iter: 235 22:20:39     1.144620  -0.99  -3.40    -2.0000
iter: 236 22:20:44     1.143393  -1.79  -3.77    -2.0000
iter: 237 22:20:48     1.143692c -1.56  -3.92    -2.0000
iter: 238 22:20:53     1.143341c -2.18  -3.81    -2.0000
iter: 239 22:20:58     1.143322c -2.22  -4.22c   -2.0000
iter: 240 22:21:02     1.144027c -1.00  -3.30    -2.0000
iter: 241 22:21:07     1.143434c -1.47  -3.21    -2.0000
iter: 242 22:21:12     1.143419c -1.82  -3.75    -2.0000
iter: 243 22:21:16     1.143609c -1.95  -3.38    -2.0000
iter: 244 22:21:21     1.143736c -1.82  -3.17    -2.0000
iter: 245 22:21:25     1.143561c -2.11  -3.44    -2.0000
iter: 246 22:21:30     1.143675c -1.86  -3.98    -2.0000
iter: 247 22:21:35     1.148052  -0.52  -2.75    -2.0000
iter: 248 22:21:39     1.978869  +1.82  -1.70    -2.0000
iter: 249 22:21:44     1.149385  -0.23  -1.71    -2.0000
iter: 250 22:21:49     1.146929  -0.41  -2.90    -2.0000
iter: 251 22:21:53     1.144459  -0.63  -3.26    -2.0000
iter: 252 22:21:58     1.144658c -0.52  -4.05c   -2.0000
iter: 253 22:22:03     1.145091c -0.56  -3.40    -2.0000
iter: 254 22:22:07     1.147964c -0.16  -3.07    -2.0000
iter: 255 22:22:12     1.145836c -0.42  -3.05    -2.0000
iter: 256 22:22:17     1.170815  +0.61  -2.23    -2.0000
iter: 257 22:22:21     1.199230  +0.79  -2.22    -2.0000
iter: 258 22:22:26     1.200611  +0.79  -2.16    -2.0000
iter: 259 22:22:31     1.144478  -0.55  -2.50    -2.0000
iter: 260 22:22:35     1.142610  -0.90  -3.14    -2.0000
iter: 261 22:22:40     1.142624c -0.90  -5.02c   -2.0000
iter: 262 22:22:44     1.143178c -0.34  -3.21    -2.0000
iter: 263 22:22:49     1.144287c -0.65  -3.01    -2.0000
iter: 264 22:22:54     1.143866c -1.00  -3.24    -2.0000
iter: 265 22:22:58     1.144448c -1.33  -2.93    -2.0000
iter: 266 22:23:03     1.144092c -1.68  -3.13    -2.0000
iter: 267 22:23:08     1.153111  -0.23  -2.88    -2.0000
iter: 268 22:23:12     1.151542  -0.01  -3.10    -2.0000
iter: 269 22:23:17     1.266353  +1.22  -2.46    -2.0000
iter: 270 22:23:22     1.144041  -1.37  -2.36    -2.0000
iter: 271 22:23:26     1.143849  -1.55  -3.48    -2.0000
iter: 272 22:23:31     1.144218c -0.89  -3.41    -2.0000
iter: 273 22:23:35     1.143785c -1.57  -3.52    -2.0000
iter: 274 22:23:40     1.143671c -1.67  -3.85    -2.0000
iter: 275 22:23:45     1.143677c -1.63  -5.13c   -2.0000
iter: 276 22:23:49     1.143742c -1.77  -3.91    -2.0000
iter: 277 22:23:54     1.143900c -1.63  -3.48    -2.0000
iter: 278 22:23:59     1.147792  -0.55  -2.71    -2.0000
iter: 279 22:24:03     1.426211  +1.69  -1.59    -2.0000
iter: 280 22:24:08     1.156624  +0.05  -1.59    -2.0000
iter: 281 22:24:13     1.233315  +1.00  -1.59    -2.0000
iter: 282 22:24:17     1.156829  +0.18  -1.60    -2.0000
iter: 283 22:24:22     1.146909  +0.26  -1.77    -2.0000
iter: 284 22:24:27     1.147331  -0.53  -1.98    -2.0000
iter: 285 22:24:31     1.145474c -0.75  -2.56    -2.0000
iter: 286 22:24:36     1.576976  +1.56  -2.35    -2.0000
iter: 287 22:24:40     1.150032  -0.10  -2.37    -2.0000
iter: 288 22:24:45     2.002496  +2.07  -1.84    -2.0000
iter: 289 22:24:50     1.155572  +0.08  -1.87    -2.0000
iter: 290 22:24:55     1.143593  -1.47  -2.94    -2.0000
iter: 291 22:24:59     1.143819  -1.26  -3.64    -2.0000
iter: 292 22:25:04     1.144866c -0.49  -3.40    -2.0000
iter: 293 22:25:09     1.143623c -1.42  -3.32    -2.0000
iter: 294 22:25:13     1.143856c -1.06  -3.30    -2.0000
iter: 295 22:25:18     1.143412c -1.95  -3.49    -2.0000
iter: 296 22:25:23     1.143355c -2.26  -3.92    -2.0000
iter: 297 22:25:27     1.143430c -1.89  -3.85    -2.0000
iter: 298 22:25:32     1.143790c -1.35  -3.38    -2.0000
iter: 299 22:25:36     1.143659c -1.02  -3.21    -2.0000
iter: 300 22:25:41     1.143794c -1.39  -3.19    -2.0000
iter: 301 22:25:46     1.144141c -1.20  -3.18    -2.0000
iter: 302 22:25:50     1.143718c -1.57  -3.69    -2.0000
iter: 303 22:25:55     1.143598c -1.65  -4.34c   -2.0000
iter: 304 22:26:00     1.150235  -0.20  -2.31    -2.0000
iter: 305 22:26:04     1.485195  +1.42  -2.05    -2.0000
iter: 306 22:26:09     1.958774  +2.09  -1.85    -2.0000
iter: 307 22:26:14     1.849419  +1.85  -1.79    -2.0000
iter: 308 22:26:18     1.159099  +0.06  -1.89    -2.0000
iter: 309 22:26:23     1.147396  -0.26  -3.09    -2.0000
iter: 310 22:26:27     1.150023  -0.23  -2.87    -2.0000
iter: 311 22:26:32     1.144876  -0.28  -3.11    -2.0000
iter: 312 22:26:37     1.169069  +0.67  -2.61    -2.0000
iter: 313 22:26:41     1.149084  +0.13  -2.50    -2.0000
iter: 314 22:26:46     1.147214  -0.27  -2.92    -2.0000
iter: 315 22:26:51     1.142863  -1.03  -3.00    -2.0000
iter: 316 22:26:55     1.141910  -1.41  -3.48    -2.0000
iter: 317 22:27:00     1.143799c -0.79  -3.22    -2.0000
iter: 318 22:27:05     1.159993  +0.41  -2.67    -2.0000
iter: 319 22:27:09     1.143712  -0.41  -2.64    -2.0000
iter: 320 22:27:14     1.146386  -0.60  -2.81    -2.0000
iter: 321 22:27:19     1.145390c -0.87  -3.05    -2.0000
iter: 322 22:27:23     1.144247c -1.21  -3.34    -2.0000
iter: 323 22:27:28     1.144368c -1.13  -4.14c   -2.0000
iter: 324 22:27:33     1.163975  +0.28  -2.46    -2.0000
iter: 325 22:27:37     1.148265  -0.26  -2.59    -2.0000
iter: 326 22:27:42     1.156046  +0.20  -2.80    -2.0000
iter: 327 22:27:47     1.166801  +0.39  -2.56    -2.0000
iter: 328 22:27:51     1.143744  -1.01  -2.72    -2.0000
iter: 329 22:27:56     1.147105  -0.07  -3.09    -2.0000
iter: 330 22:28:00     1.146093c -0.49  -2.88    -2.0000
iter: 331 22:28:05     1.143540c -1.14  -3.17    -2.0000
iter: 332 22:28:10     1.143421c -1.38  -4.08c   -2.0000
iter: 333 22:28:14     1.143565c -1.37  -3.80    -2.0000
iter: 334 22:28:19     1.143890c -1.21  -3.37    -2.0000
iter: 335 22:28:24     1.147220c -0.34  -2.88    -2.0000
iter: 336 22:28:28     1.179851  +0.88  -2.38    -2.0000
iter: 337 22:28:33     1.148259  -0.18  -2.44    -2.0000
iter: 338 22:28:38     1.144821  -1.27  -2.75    -2.0000
iter: 339 22:28:42     1.144390c -1.47  -3.73    -2.0000
iter: 340 22:28:47     1.145041c -1.16  -3.69    -2.0000
iter: 341 22:28:52     1.146320c -0.93  -2.98    -2.0000
iter: 342 22:28:56     1.383738  +1.12  -1.57    -2.0000
iter: 343 22:29:01     1.624510  +1.49  -1.93    -2.0000
iter: 344 22:29:05     1.783967  +1.92  -2.01    -2.0000
iter: 345 22:29:10     2.175184  +2.21  -2.02    -2.0000
iter: 346 22:29:15     1.698416  +1.81  -1.99    -2.0000
iter: 347 22:29:19     1.444295  +1.70  -2.04    -2.0000
iter: 348 22:29:24     2.121413  +2.07  -1.77    -2.0000
iter: 349 22:29:29     1.230771  +0.91  -1.68    -2.0000
iter: 350 22:29:33     1.202655  +0.85  -2.89    -2.0000
iter: 351 22:29:38     1.185601  +0.54  -2.86    -2.0000
iter: 352 22:29:43     1.190200  +0.56  -3.67    -2.0000
iter: 353 22:29:48     1.286881  +0.86  -2.18    -2.0000
iter: 354 22:29:52     1.861172  +1.89  -1.64    -2.0000
iter: 355 22:29:57     1.758281  +1.69  -1.67    -2.0000
iter: 356 22:30:01     1.588618  +1.64  -1.69    -2.0000
iter: 357 22:30:06     1.640633  +1.44  -1.57    -2.0000
iter: 358 22:30:11     1.702253  +1.47  -1.63    -2.0000
iter: 359 22:30:15     1.768380  +1.63  -1.66    -2.0000
iter: 360 22:30:20     1.673229  +1.39  -1.62    -2.0000
iter: 361 22:30:25     1.526493  +1.12  -1.60    -2.0000
iter: 362 22:30:29     2.090296  +1.93  -1.81    -2.0000
iter: 363 22:30:34     2.057972  +2.19  -1.85    -2.0000
iter: 364 22:30:39     2.822303  +2.44  -1.72    -2.0000
iter: 365 22:30:43     1.595162  +1.87  -1.78    -2.0000
iter: 366 22:30:48     1.859117  +1.80  -2.12    -2.0000
iter: 367 22:30:53     1.386448  +1.24  -2.16    -2.0000
iter: 368 22:30:57     1.328687  +1.11  -3.05    -2.0000
iter: 369 22:31:02     1.453834  +1.61  -2.24    -2.0000
iter: 370 22:31:07     1.622832  +1.31  -1.94    -2.0000
iter: 371 22:31:11     1.972669  +1.73  -1.75    -2.0000
iter: 372 22:31:16     2.271653  +1.58  -1.54    -2.0000
iter: 373 22:31:21     2.789607  +1.87  -1.61    -2.0000
iter: 374 22:31:25     2.497910  +1.76  -1.63    -2.0000
iter: 375 22:31:30     2.850407  +1.86  -1.57    -2.0000
iter: 376 22:31:34     3.180628  +1.89  -1.66    -2.0000
iter: 377 22:31:39     3.526931  +1.97  -1.74    -2.0000
iter: 378 22:31:44     3.031699  +1.82  -1.69    -2.0000
iter: 379 22:31:48     2.549528  +1.66  -1.61    -2.0000
iter: 380 22:31:53     3.006653  +1.80  -1.62    -2.0000
iter: 381 22:31:58     3.053470  +2.00  -1.73    -2.0000
iter: 382 22:32:02     3.634575  +2.39  -1.91    -2.0000
iter: 383 22:32:07     3.859401  +2.38  -1.88    -2.0000
iter: 384 22:32:12     2.777511  +2.11  -1.70    -2.0000
iter: 385 22:32:16     2.732427  +2.37  -1.80    -2.0000
iter: 386 22:32:21     2.621994  +2.21  -1.94    -2.0000
iter: 387 22:32:26     2.371325  +2.14  -2.17    -2.0000
iter: 388 22:32:30     2.705177  +1.99  -2.06    -2.0000
iter: 389 22:32:35     1.937582  +1.73  -2.08    -2.0000
iter: 390 22:32:40     2.220163  +1.79  -2.29    -2.0000
iter: 391 22:32:44     3.182633  +1.89  -1.70    -2.0000
iter: 392 22:32:49     4.038826  +2.15  -1.68    -2.0000
iter: 393 22:32:53     3.384998  +1.90  -1.68    -2.0000
iter: 394 22:32:58     4.300613  +2.04  -1.64    -2.0000
iter: 395 22:33:03     5.123893  +2.19  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 396 22:33:09     5.609138  +2.30  -1.44    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 397 22:33:15     4.290300  +1.60  -1.60    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 398 22:33:21     4.638216  +2.09  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 399 22:33:27     3.988612  +1.45  -1.84    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 400 22:33:34     4.099867  +1.95  -1.60    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 401 22:33:40     3.692528  +1.32  -2.05    -2.0000
iter: 402 22:33:45     4.032728  +1.30  -1.81    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 403 22:33:51     3.090917  +1.80  -1.59    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 404 22:33:57     3.468718  +1.24  -1.83    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 405 22:34:03     2.776845  +1.67  -1.57    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 406 22:34:09     2.882646  +1.17  -1.65    -2.0000
iter: 407 22:34:14     2.697002  +1.20  -1.60    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 408 22:34:20     2.400012  +1.61  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 409 22:34:26     2.275389  +1.18  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 410 22:34:32     1.979276  +1.45  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 411 22:34:39     1.601757  +1.26  -1.49    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 412 22:34:45     1.543722  +1.31  -1.58    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 413 22:34:51     0.855444  +1.28  -1.50    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 414 22:34:57     1.056752  +1.13  -1.58    -2.0000
iter: 415 22:35:02     0.862395  +1.04  -1.47    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 416 22:35:08     0.290849  +1.12  -1.61    -2.0000
iter: 417 22:35:13    -0.082676  +1.05  -1.60    -2.0000
iter: 418 22:35:17    -0.330851  +1.17  -1.67    -2.0000
iter: 419 22:35:22    -0.490907  +1.33  -1.59    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 420 22:35:28     0.583802  +1.01  -1.49    -2.0000
iter: 421 22:35:33     0.495590  +0.84  -1.50    -2.0000
iter: 422 22:35:38     0.400498  +0.88  -1.66    -2.0000
iter: 423 22:35:42     0.332160  +1.10  -1.59    -2.0000
iter: 424 22:35:47     0.438355  +0.94  -1.54    -2.0000
iter: 425 22:35:52     0.498186  +0.63  -1.61    -2.0000
iter: 426 22:35:56     0.558764  +0.39  -1.70    -2.0000
iter: 427 22:36:01     0.433863  +0.24  -1.90    -2.0000
iter: 428 22:36:06     0.281351  +0.54  -1.82    -2.0000
iter: 429 22:36:10     0.135073  +0.86  -1.76    -2.0000
iter: 430 22:36:15     0.388640  +1.09  -1.72    -2.0000
iter: 431 22:36:19     0.161574  +0.93  -1.84    -2.0000
iter: 432 22:36:24     0.011112  +0.80  -1.83    -2.0000
iter: 433 22:36:29    -0.005967  +0.54  -1.81    -2.0000
iter: 434 22:36:33    -0.008810  +0.35  -1.96    -2.0000
iter: 435 22:36:38    -0.008230c +0.38  -3.35    -2.0000
iter: 436 22:36:43    -0.009145c -0.07  -2.12    -2.0000
iter: 437 22:36:47    -0.007573c -0.11  -2.67    -2.0000
iter: 438 22:36:52    -0.007046c -0.20  -2.81    -2.0000
iter: 439 22:36:57    -0.057580  +0.58  -2.08    -2.0000
iter: 440 22:37:01    -0.030904  -0.20  -2.06    -2.0000
iter: 441 22:37:06     0.025816  +0.42  -1.97    -2.0000
iter: 442 22:37:11    -0.049714  +0.79  -1.80    -2.0000
iter: 443 22:37:15    -0.109953  +0.59  -1.60    -2.0000
iter: 444 22:37:20    -0.115465  +0.46  -2.11    -2.0000
iter: 445 22:37:25    -0.110098  +0.61  -2.19    -2.0000
iter: 446 22:37:29    -0.073109  +0.86  -1.89    -2.0000
iter: 447 22:37:34    -0.147753  +0.67  -1.72    -2.0000
iter: 448 22:37:39    -0.202089  +0.49  -1.66    -2.0000
iter: 449 22:37:43    -0.235726  +0.47  -1.76    -2.0000
iter: 450 22:37:48    -0.216320  +0.71  -2.09    -2.0000
iter: 451 22:37:53    -0.267885  -0.28  -1.61    -2.0000
iter: 452 22:37:57    -0.129931  +1.12  -1.58    -2.0000
iter: 453 22:38:02    -0.275145  -0.32  -1.59    -2.0000
iter: 454 22:38:07    -0.283516  -1.00  -2.13    -2.0000
iter: 455 22:38:11    -0.284245  -0.99  -2.49    -2.0000
iter: 456 22:38:16    -0.282719c -0.56  -2.67    -2.0000
iter: 457 22:38:20    -0.286473c -0.75  -1.86    -2.0000
iter: 458 22:38:25    -0.287401  -0.73  -2.33    -2.0000
iter: 459 22:38:30    -0.287615c -0.82  -3.40    -2.0000
iter: 460 22:38:34    -0.290578c -0.21  -2.37    -2.0000
iter: 461 22:38:39    -0.288790c -1.03  -2.32    -2.0000
iter: 462 22:38:44    -0.289355c -2.03  -2.65    -2.0000
iter: 463 22:38:48    -0.291952c -0.50  -2.26    -2.0000
iter: 464 22:38:53    -0.289028c -1.55  -2.22    -2.0000
iter: 465 22:38:58    -0.289514c -0.62  -2.05    -2.0000
iter: 466 22:39:02    -0.292142c -1.61  -2.34    -2.0000
iter: 467 22:39:07    -0.291879c -1.46  -3.50    -2.0000
iter: 468 22:39:12    -0.288977c -0.14  -1.88    -2.0000
iter: 469 22:39:16    -0.295669  -1.63  -2.04    -2.0000
iter: 470 22:39:21    -0.296361  -1.69  -3.00    -2.0000
iter: 471 22:39:26    -0.298113c -1.52  -2.56    -2.0000
iter: 472 22:39:30    -0.298598c -1.74  -3.05    -2.0000
iter: 473 22:39:35    -0.294323  -0.77  -2.43    -2.0000
iter: 474 22:39:40    -0.301825  -0.81  -1.94    -2.0000
iter: 475 22:39:44    -0.303918  -1.51  -2.65    -2.0000
iter: 476 22:39:49    -0.304386c -1.61  -3.12    -2.0000
iter: 477 22:39:54    -0.304897c -2.14  -3.12    -2.0000
iter: 478 22:39:58    -0.306331c -0.82  -2.45    -2.0000
iter: 479 22:40:03    -0.305964c -1.11  -2.62    -2.0000
iter: 480 22:40:08    -0.305952c -1.10  -4.55c   -2.0000
iter: 481 22:40:12    -0.308374c -0.73  -2.35    -2.0000
iter: 482 22:40:17    -0.307072c -1.31  -2.58    -2.0000
iter: 483 22:40:22    -0.307351c -1.83  -2.81    -2.0000
iter: 484 22:40:26    -0.306801c -1.35  -2.99    -2.0000
iter: 485 22:40:31    -0.293693  -0.01  -2.05    -2.0000
iter: 486 22:40:36    -0.305771  -0.41  -2.13    -2.0000
iter: 487 22:40:40    -0.303601  -0.66  -2.40    -2.0000
iter: 488 22:40:45    -0.306034c -1.50  -2.63    -2.0000
iter: 489 22:40:50    -0.306335c -2.12  -2.84    -2.0000
iter: 490 22:40:54    -0.306178c -1.84  -3.42    -2.0000
iter: 491 22:40:59    -0.307078c -1.78  -2.54    -2.0000
iter: 492 22:41:04    -0.307233c -2.38  -3.14    -2.0000
iter: 493 22:41:08    -0.205544  +1.02  -1.70    -2.0000
iter: 494 22:41:13    -0.307158  -1.65  -1.71    -2.0000
iter: 495 22:41:17    -0.307410  -2.91  -3.00    -2.0000
iter: 496 22:41:22    -0.307447c -3.31  -3.74    -2.0000
iter: 497 22:41:27    -0.307615c -1.82  -2.89    -2.0000
iter: 498 22:41:31    -0.307498c -1.95  -2.90    -2.0000
iter: 499 22:41:36    -0.307557c -2.35  -3.41    -2.0000
iter: 500 22:41:41    -0.307300c -1.82  -2.96    -2.0000
iter: 501 22:41:45    -0.308643c -0.81  -2.63    -2.0000
iter: 502 22:41:50    -0.299658  -0.43  -1.92    -2.0000
iter: 503 22:41:55    -0.308441  -1.92  -1.91    -2.0000
iter: 504 22:41:59    -0.309670  -1.03  -2.03    -2.0000
iter: 505 22:42:04    -0.311994c -1.86  -2.34    -2.0000
iter: 506 22:42:09    -0.311992c -1.86  -5.62c   -2.0000
iter: 507 22:42:13    -0.308747c -0.47  -2.25    -2.0000
iter: 508 22:42:18    -0.288392  +0.32  -1.75    -2.0000
iter: 509 22:42:23    -0.307580  -2.04  -1.93    -2.0000
iter: 510 22:42:27    -0.307726  -2.52  -3.26    -2.0000
iter: 511 22:42:32    -0.307633c -3.67  -3.36    -2.0000
iter: 512 22:42:37    -0.307648c -3.45  -3.43    -2.0000
iter: 513 22:42:41    -0.307615c -2.58  -3.70    -2.0000
iter: 514 22:42:46    -0.307683c -2.83  -3.33    -2.0000
iter: 515 22:42:50    -0.307702c -3.00  -3.44    -2.0000
iter: 516 22:42:55    -0.307332c -1.07  -2.65    -2.0000
iter: 517 22:43:00    -0.307835c -1.41  -2.97    -2.0000
iter: 518 22:43:04    -0.307720c -3.47  -2.81    -2.0000
iter: 519 22:43:09    -0.307723c -3.76  -4.17c   -2.0000
iter: 520 22:43:14    -0.307759c -2.40  -3.25    -2.0000
iter: 521 22:43:18    -0.307691c -2.76  -3.16    -2.0000
iter: 522 22:43:23    -0.307666c -2.81  -3.36    -2.0000
iter: 523 22:43:28    -0.263537  +0.41  -1.78    -2.0000
iter: 524 22:43:32    -0.307695  -3.52  -1.79    -2.0000
iter: 525 22:43:37    -0.307704  -3.76  -3.66    -2.0000
iter: 526 22:43:42    -0.307702c -3.43  -4.39c   -2.0000
iter: 527 22:43:46    -0.307735c -2.74  -3.35    -2.0000
iter: 528 22:43:51    -0.307758c -2.85  -3.40    -2.0000
iter: 529 22:43:56    -0.307740c -3.11  -3.45    -2.0000
iter: 530 22:44:00    -0.307720c -2.31  -3.59    -2.0000
iter: 531 22:44:05    -0.307764c -3.59  -3.18    -2.0000
iter: 532 22:44:10    -0.307777c -3.33  -3.53    -2.0000
iter: 533 22:44:14    -0.307775c -3.07  -3.49    -2.0000
iter: 534 22:44:19    -0.307780c -3.27  -3.72    -2.0000
iter: 535 22:44:24    -0.307783c -3.93  -4.24c   -2.0000
iter: 536 22:44:28    -0.307823c -2.44  -3.30    -2.0000
iter: 537 22:44:33    -0.307826c -2.12  -2.98    -2.0000
iter: 538 22:44:38    -0.307803c -2.01  -3.82    -2.0000
iter: 539 22:44:42    -0.308891c -0.62  -2.23    -2.0000
iter: 540 22:44:47    -0.307762c -3.38  -2.32    -2.0000
iter: 541 22:44:52    -0.307767c -3.96  -3.74    -2.0000
iter: 542 22:44:56    -0.307739c -2.89  -3.55    -2.0000
iter: 543 22:45:01    -0.307770c -2.81  -3.05    -2.0000
iter: 544 22:45:06    -0.307780c -3.77  -3.39    -2.0000
iter: 545 22:45:10    -0.307782c -4.47  -4.15c   -2.0000
iter: 546 22:45:15    -0.307749c -2.45  -3.36    -2.0000
iter: 547 22:45:20    -0.307788c -4.05  -3.20    -2.0000
iter: 548 22:45:24    -0.307789c -3.99  -3.87    -2.0000
iter: 549 22:45:29    -0.307790c -4.53  -4.41c   -2.0000
iter: 550 22:45:34    -0.307789c -4.07  -4.31c   -2.0000
iter: 551 22:45:38    -0.307793c -3.92  -3.88    -2.0000
iter: 552 22:45:43    -0.307772c -2.67  -3.41    -2.0000
iter: 553 22:45:48    -0.307781c -3.17  -3.56    -2.0000
iter: 554 22:45:52    -0.307788c -3.61  -3.80    -2.0000
iter: 555 22:45:57    -0.307787c -4.38  -3.93    -2.0000
iter: 556 22:46:02    -0.307785c -3.90  -4.21c   -2.0000
iter: 557 22:46:06    -0.307797c -2.98  -3.56    -2.0000
iter: 558 22:46:11    -0.307798c -2.67  -3.26    -2.0000
iter: 559 22:46:16    -0.307800c -2.70  -4.88c   -2.0000
iter: 560 22:46:20    -0.307776c -3.30  -3.32    -2.0000
iter: 561 22:46:25    -0.307781c -4.07  -3.91    -2.0000
iter: 562 22:46:30    -0.307782c -3.38  -3.64    -2.0000
iter: 563 22:46:34    -0.307784c -4.13  -4.12c   -2.0000
iter: 564 22:46:39    -0.307779c -3.24  -3.77    -2.0000
iter: 565 22:46:44    -0.307787c -4.31  -3.40    -2.0000
iter: 566 22:46:48    -0.307782c -3.02  -3.33    -2.0000
iter: 567 22:46:53    -0.307788c -4.16  -3.57    -2.0000
iter: 568 22:46:57    -0.307788c -4.10  -5.20c   -2.0000
iter: 569 22:47:02    -0.307791c -3.72  -3.76    -2.0000
iter: 570 22:47:07    -0.307780c -2.62  -3.62    -2.0000
iter: 571 22:47:11    -0.307797c -3.95  -3.25    -2.0000
iter: 572 22:47:16    -0.307799c -4.55  -4.45c   -2.0000
iter: 573 22:47:21    -0.307745c -2.28  -3.31    -2.0000
iter: 574 22:47:25    -0.307821c -2.72  -3.20    -2.0000
iter: 575 22:47:30    -0.307810c -3.37  -3.44    -2.0000
iter: 576 22:47:35    -0.307814c -2.42  -3.30    -2.0000
iter: 577 22:47:39    -0.307802c -2.95  -3.49    -2.0000
iter: 578 22:47:44    -0.307790c -3.15  -3.38    -2.0000
iter: 579 22:47:49    -0.307796c -3.28  -3.66    -2.0000
iter: 580 22:47:53    -0.307792c -2.64  -3.34    -2.0000
iter: 581 22:47:58    -0.307798c -3.80  -3.65    -2.0000
iter: 582 22:48:03    -0.307797c -3.21  -3.37    -2.0000
iter: 583 22:48:07    -0.307802c -4.52  -3.65    -2.0000
iter: 584 22:48:12    -0.307801c -4.11  -4.62c   -2.0000
iter: 585 22:48:17    -0.307804c -4.77  -3.83    -2.0000
iter: 586 22:48:21    -0.307804c -4.40  -4.77c   -2.0000
iter: 587 22:48:26    -0.307804c -3.74  -3.67    -2.0000
iter: 588 22:48:31    -0.307805c -4.51  -3.82    -2.0000
iter: 589 22:48:35    -0.307805c -3.74  -3.91    -2.0000
iter: 590 22:48:40    -0.307805c -3.98  -4.78c   -2.0000
iter: 591 22:48:45    -0.307805c -4.35  -4.13c   -2.0000
iter: 592 22:48:49    -0.307806c -4.97  -4.67c   -2.0000
iter: 593 22:48:54    -0.307809c -3.36  -3.76    -2.0000
iter: 594 22:48:58    -0.307596c -1.51  -2.92    -2.0000
iter: 595 22:49:03    -0.307807c -4.14  -2.90    -2.0000
iter: 596 22:49:08    -0.307807c -4.37  -3.99    -2.0000
iter: 597 22:49:12    -0.307799c -3.16  -3.45    -2.0000
iter: 598 22:49:17    -0.307807c -3.27  -3.36    -2.0000
iter: 599 22:49:22    -0.307805c -3.89  -3.12    -2.0000
iter: 600 22:49:26    -0.307805c -4.61  -4.20c   -2.0000
iter: 601 22:49:31    -0.307805c -4.06  -4.37c   -2.0000
iter: 602 22:49:36    -0.307806c -4.71  -3.81    -2.0000
iter: 603 22:49:40    -0.307805c -3.83  -4.33c   -2.0000
iter: 604 22:49:45    -0.307807c -4.30  -3.69    -2.0000
iter: 605 22:49:50    -0.307807c -4.67  -4.47c   -2.0000
iter: 606 22:49:55    -0.307807c -4.33  -4.55c   -2.0000
iter: 607 22:49:59    -0.307807c -3.52  -3.69    -2.0000
iter: 608 22:50:04    -0.307808c -4.48  -4.08c   -2.0000
iter: 609 22:50:08    -0.307811c -3.39  -3.44    -2.0000
iter: 610 22:50:13    -0.307813c -3.82  -3.93    -2.0000
iter: 611 22:50:18    -0.307813c -4.23  -4.16c   -2.0000
iter: 612 22:50:22    -0.307813c -4.11  -4.18c   -2.0000
iter: 613 22:50:27    -0.307795c -1.24  -2.78    -2.0000
iter: 614 22:50:32    -0.307966c -0.90  -2.97    -2.0000
iter: 615 22:50:36    -0.307819c -3.12  -2.60    -2.0000
iter: 616 22:50:41    -0.307808c -2.79  -3.71    -2.0000
iter: 617 22:50:46    -0.307875c -0.97  -2.68    -2.0000
iter: 618 22:50:50    -0.306979c -0.26  -2.61    -2.0000
iter: 619 22:50:55    -0.307794c -1.95  -2.43    -2.0000
iter: 620 22:51:00    -0.307811c -3.35  -3.32    -2.0000
iter: 621 22:51:04    -0.307812c -2.70  -3.38    -2.0000
iter: 622 22:51:09    -0.307813c -4.38  -3.55    -2.0000
iter: 623 22:51:13    -0.307813c -4.93  -4.61c   -2.0000
iter: 624 22:51:18    -0.307811c -2.94  -3.49    -2.0000
iter: 625 22:51:23    -0.307813c -4.31  -3.61    -2.0000
iter: 626 22:51:27    -0.307814c -5.26  -3.96    -2.0000
iter: 627 22:51:32    -0.307814c -5.90  -4.53c   -2.0000
iter: 628 22:51:37    -0.307813c -3.82  -4.01c   -2.0000
iter: 629 22:51:41    -0.307814c -3.77  -3.82    -2.0000
iter: 630 22:51:46    -0.307813c -4.26  -4.21c   -2.0000
iter: 631 22:51:51    -0.307814c -5.03  -4.35c   -2.0000
iter: 632 22:51:55    -0.307814c -4.92  -5.26c   -2.0000
iter: 633 22:52:00    -0.307814c -4.69  -4.92c   -2.0000
iter: 634 22:52:05    -0.307813c -3.87  -3.88    -2.0000
iter: 635 22:52:09    -0.307814c -5.49  -4.01c   -2.0000
iter: 636 22:52:14    -0.307814c -5.23  -4.57c   -2.0000
iter: 637 22:52:19    -0.307814c -5.47  -5.48c   -2.0000
iter: 638 22:52:23    -0.307812c -3.73  -3.79    -2.0000
iter: 639 22:52:28    -0.307817c -2.85  -3.14    -2.0000
iter: 640 22:52:33    -0.307803c -2.23  -2.72    -2.0000
iter: 641 22:52:37    -0.307818c -2.04  -3.20    -2.0000
iter: 642 22:52:42    -0.304978c -0.27  -1.85    -2.0000
iter: 643 22:52:46    -0.307785c -1.92  -1.85    -2.0000
iter: 644 22:52:51    -0.307791c -2.31  -3.10    -2.0000
iter: 645 22:52:56    -0.307749c -1.55  -2.79    -2.0000
iter: 646 22:53:00    -0.307810c -2.55  -2.49    -2.0000
iter: 647 22:53:05    -0.307813c -3.90  -3.22    -2.0000
iter: 648 22:53:10    -0.307813c -4.39  -4.16c   -2.0000
iter: 649 22:53:14    -0.307813c -4.14  -4.82c   -2.0000
iter: 650 22:53:19    -0.307814c -3.76  -4.16c   -2.0000
iter: 651 22:53:24    -0.307814c -4.21  -4.06c   -2.0000
iter: 652 22:53:28    -0.307814c -5.02  -4.20c   -2.0000
iter: 653 22:53:33    -0.307814c -5.25  -4.46c   -2.0000
iter: 654 22:53:38    -0.307499c -1.48  -2.76    -2.0000
iter: 655 22:53:42    -0.307814c -4.70  -2.75    -2.0000
iter: 656 22:53:47    -0.307813c -3.78  -4.19c   -2.0000
iter: 657 22:53:52    -0.307920c -2.12  -3.03    -2.0000
iter: 658 22:53:56    -0.307814c -4.99  -3.02    -2.0000
iter: 659 22:54:01    -0.307814c -5.31  -4.57c   -2.0000
iter: 660 22:54:06    -0.307814c -5.47  -5.19c   -2.0000
iter: 661 22:54:10    -0.307814c -5.35  -4.34c   -2.0000
iter: 662 22:54:15    -0.307814c -5.42  -5.84c   -2.0000
iter: 663 22:54:20    -0.307813c -4.08  -4.04c   -2.0000
iter: 664 22:54:24    -0.307814c -5.39  -3.89    -2.0000
iter: 665 22:54:29    -0.307810c -3.69  -3.68    -2.0000
iter: 666 22:54:34    -0.307815c -5.56  -3.41    -2.0000
iter: 667 22:54:38    -0.307815c -6.05c -5.36c   -2.0000

Occupied states converged after 1334 e/g evaluations

Converged after 667 iterations.

Dipole moment: (0.002240, 0.000010, -0.702299) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000003)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.768490)
   1 H  ( 0.000000,  0.000000,  0.018637)
   2 H  ( 0.000000,  0.000000,  0.018634)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:         +9.845341
Potential:       -5.709281
External:        +0.000000
XC:              -7.268029
Entropy (-ST):   +0.000000
Local:           +0.077896
SIC:             +2.746258
--------------------------
Free energy:     -0.307815
Extrapolated:    -0.307815

Spin contamination: 0.042912 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.88045    1.00000    -40.76805    1.00000
    1    -26.66676    1.00000    -26.97711    1.00000
    2    -22.71297    1.00000    -23.65885    1.00000
    3    -11.60643    0.00000    -22.95404    1.00000
    4     -2.69239    0.00000     -1.49840    1.00000
    5     -0.79026    0.00000     -3.55400    0.00000
    6      1.56368    0.00000     -1.53615    0.00000
    7      1.84814    0.00000      0.17689    0.00000
    8      2.14093    0.00000      0.94578    0.00000
    9      2.15849    0.00000      1.10516    0.00000
   10      3.58299    0.00000      2.69221    0.00000
   11      4.01414    0.00000      3.12247    0.00000
   12      5.34601    0.00000      4.48555    0.00000
   13      5.90509    0.00000      4.80706    0.00000
   14      6.70348    0.00000      5.38433    0.00000
   15     10.16508    0.00000      9.50642    0.00000
   16     10.99127    0.00000     10.18776    0.00000
   17     11.51117    0.00000     10.94754    0.00000
   18     13.80027    0.00000     13.18059    0.00000
   19     16.65562    0.00000     15.47192    0.00000
   20     20.64621    0.00000     19.31843    0.00000
   21     20.70346    0.00000     20.07453    0.00000
   22     21.64371    0.00000     20.43589    0.00000
   23     24.12451    0.00000     23.49430    0.00000
   24     27.26132    0.00000     24.63563    0.00000
   25     28.50366    0.00000     27.94601    0.00000
   26     29.56962    0.00000     28.72946    0.00000
   27     41.29770    0.00000     41.22603    0.00000
   28     42.49621    0.00000     42.19106    0.00000
   29     45.03410    0.00000     44.55680    0.00000
   30     50.16481    0.00000     49.12491    0.00000
   31     50.47829    0.00000     49.92395    0.00000
   32     53.74956    0.00000     53.34407    0.00000
   33     54.19076    0.00000     53.95728    0.00000
   34     60.30951    0.00000     59.50622    0.00000
   35     81.64394    0.00000     79.29682    0.00000
   36     81.74992    0.00000     79.89971    0.00000
   37     82.28744    0.00000     80.58929    0.00000
   38     89.45892    0.00000     87.16786    0.00000
   39     95.57250    0.00000     95.06364    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    0    -31.90305    1.00000    0    -30.33816    1.00000
    2    -31.90282    1.00000    1    -30.33777    1.00000
    1    -25.45432    1.00000    2    -27.08425    1.00000
    3    -11.60628    0.00000    3    -26.20486    1.00000
    4     -2.69212    0.00000    6     -2.92422    0.00000
    5     -0.79020    0.00000    4     -1.89140    1.00000
    6      1.56485    0.00000    5     -1.44363    0.00000
    7      1.84821    0.00000    8      0.20838    0.00000
    8      2.14185    0.00000    7      0.99306    0.00000
    9      2.15866    0.00000    9      2.35806    0.00000
   10      3.58354    0.00000   11      2.68743    0.00000
   11      4.01431    0.00000   12      3.11668    0.00000
   12      5.34615    0.00000   10      3.37025    0.00000
   13      5.90464    0.00000   13      4.48617    0.00000
   14      6.70349    0.00000   14      4.80295    0.00000
   15     10.16532    0.00000   15      9.50330    0.00000
   16     10.99069    0.00000   16     10.18602    0.00000
   17     11.51074    0.00000   17     10.94331    0.00000
   18     13.80037    0.00000   18     13.17719    0.00000
   19     16.65571    0.00000   19     15.47132    0.00000
   21     20.64613    0.00000   20     19.31787    0.00000
   20     20.70313    0.00000   21     20.07238    0.00000
   22     21.64373    0.00000   22     20.43567    0.00000
   23     24.12428    0.00000   23     23.49376    0.00000
   24     27.26115    0.00000   24     24.63099    0.00000
   25     28.50333    0.00000   25     27.94542    0.00000
   26     29.56908    0.00000   26     28.72836    0.00000
   27     41.29758    0.00000   27     41.22611    0.00000
   28     42.49610    0.00000   28     42.19085    0.00000
   29     45.03408    0.00000   29     44.55634    0.00000
   30     50.16465    0.00000   30     49.12483    0.00000
   31     50.47867    0.00000   31     49.92353    0.00000
   32     53.74957    0.00000   32     53.34352    0.00000
   33     54.19044    0.00000   33     53.95682    0.00000
   34     60.30938    0.00000   34     59.50596    0.00000
   35     81.64389    0.00000   35     79.29666    0.00000
   36     81.74981    0.00000   36     79.89966    0.00000
   37     82.28739    0.00000   37     80.58913    0.00000
   38     89.45882    0.00000   38     87.16773    0.00000
   39     95.57231    0.00000   39     95.06357    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.165531 -12.473049  -0.307518    1.000  1.000
band:   1   12.465929 -12.973272  -0.507343    1.000  1.000
band:   2   12.165536 -12.473071  -0.307535    1.000  1.000
---------------------------------------------------------
Total       36.796996 -37.919392  -1.122396


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.380878 -11.663809  -0.282931    1.000  1.000
band:   1   11.380776 -11.663692  -0.282916    1.000  1.000
band:   2   11.007869 -11.321443  -0.313574    1.000  1.000
band:   3   11.818134 -12.165559  -0.347425    1.000  1.000
band:   4    2.766397  -3.163414  -0.397017    1.000  1.000
---------------------------------------------------------
Total       48.354055 -49.977917  -1.623862


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.000     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.011     0.011   0.0% |
LCAO WFS Initialize:                       0.731     0.038   0.0% |
 Hamiltonian:                              0.693     0.002   0.0% |
  Atomic:                                  0.000     0.000   0.0% |
   XC Correction:                          0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
  Communicate:                             0.048     0.048   0.0% |
  Hartree integrate/restrict:              0.028     0.028   0.0% |
  Poisson:                                 0.154     0.008   0.0% |
   Communicate from 1D:                    0.032     0.032   0.0% |
   Communicate from 2D:                    0.026     0.026   0.0% |
   Communicate to 1D:                      0.024     0.024   0.0% |
   Communicate to 2D:                      0.032     0.032   0.0% |
   FFT 1D:                                 0.010     0.010   0.0% |
   FFT 2D:                                 0.022     0.022   0.0% |
  XC 3D grid:                              0.454     0.454   0.0% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.000     0.000   0.0% |
Redistribute:                              0.000     0.000   0.0% |
SCF-cycle:                              3134.102     1.078   0.0% |
 Density:                                  0.081     0.000   0.0% |
  Atomic density matrices:                 0.047     0.047   0.0% |
  Mix:                                     0.032     0.032   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.000     0.000   0.0% |
  Pseudo density:                          0.001     0.000   0.0% |
   Calculate density matrix:               0.000     0.000   0.0% |
   Construct density:                      0.000     0.000   0.0% |
   Symmetrize density:                     0.000     0.000   0.0% |
 Direct Minimisation step:              3129.735     0.159   0.0% |
  Broadcast gradients:                     0.039     0.039   0.0% |
  Calculate gradients:                  2046.202     0.355   0.0% |
   Construct Gradient Matrix:           1966.094     1.418   0.0% |
    Construct Density, Charge, adn DM:     1.495     1.495   0.0% |
    Get Pseudo Potential:               1180.483     8.587   0.3% |
     ODD Hartree integrate:                8.276     8.276   0.3% |
     ODD Poisson:                        509.857   150.960   4.8% |-|
      Communicate from 1D:                81.148    81.148   2.6% ||
      Communicate from 2D:                73.762    73.762   2.4% ||
      Communicate to 1D:                  85.648    85.648   2.7% ||
      Communicate to 2D:                  88.456    88.456   2.8% ||
      FFT 1D:                              9.789     9.789   0.3% |
      FFT 2D:                             20.093    20.093   0.6% |
     ODD XC 3D grid:                     653.764   653.764  20.8% |-------|
    ODD Potential Matrices:                2.137     2.137   0.1% |
    PAW:                                 477.488     0.120   0.0% |
     Hartree-PAW:                          0.316     0.040   0.0% |
      ghat-PAW:                            0.276     0.276   0.0% |
     Wait for sum:                       477.008   477.008  15.2% |-----|
     xc-PAW:                               0.043     0.043   0.0% |
    Potential matrix - PAW:              303.072   303.072   9.7% |---|
   DenseAtomicCorrection:                  0.090     0.090   0.0% |
   Distribute overlap matrix:             78.834    78.834   2.5% ||
   Potential matrix:                       0.127     0.127   0.0% |
   Residual:                               0.203     0.203   0.0% |
   Sum over cells:                         0.498     0.498   0.0% |
  Density:                               107.258     0.022   0.0% |
   Atomic density matrices:               63.168    63.168   2.0% ||
   Mix:                                   42.921    42.921   1.4% ||
   Multipole moments:                      0.143     0.143   0.0% |
   Normalize:                              0.318     0.318   0.0% |
   Pseudo density:                         0.686     0.507   0.0% |
    Calculate density matrix:              0.130     0.130   0.0% |
    Construct density:                     0.026     0.026   0.0% |
    Symmetrize density:                    0.023     0.023   0.0% |
  Get Search Direction:                    0.766     0.766   0.0% |
  Get canonical representation:           29.180     0.047   0.0% |
   Calculate projections:                  0.001     0.001   0.0% |
   Construct Density, Charge, adn DM:      0.021     0.021   0.0% |
   DenseAtomicCorrection:                  0.001     0.001   0.0% |
   Distribute overlap matrix:              1.132     1.132   0.0% |
   Get Pseudo Potential:                  16.808     0.125   0.0% |
    ODD Hartree integrate:                 0.120     0.120   0.0% |
    ODD Poisson:                           7.315     2.153   0.1% |
     Communicate from 1D:                  1.175     1.175   0.0% |
     Communicate from 2D:                  1.058     1.058   0.0% |
     Communicate to 1D:                    1.238     1.238   0.0% |
     Communicate to 2D:                    1.264     1.264   0.0% |
     FFT 1D:                               0.139     0.139   0.0% |
     FFT 2D:                               0.288     0.288   0.0% |
    ODD XC 3D grid:                        9.248     9.248   0.3% |
   ODD Potential Matrices:                 0.030     0.030   0.0% |
   PAW:                                    6.811     0.002   0.0% |
    Hartree-PAW:                           0.004     0.000   0.0% |
     ghat-PAW:                             0.004     0.004   0.0% |
    Wait for sum:                          6.804     6.804   0.2% |
    xc-PAW:                                0.001     0.001   0.0% |
   Potential matrix:                       0.002     0.002   0.0% |
   Potential matrix - PAW:                 4.319     4.319   0.1% |
   Sum over cells:                         0.007     0.007   0.0% |
  Hamiltonian:                           944.026     2.968   0.1% |
   Atomic:                                 0.358     0.352   0.0% |
    XC Correction:                         0.006     0.006   0.0% |
   Calculate atomic Hamiltonians:          0.451     0.451   0.0% |
   Communicate:                           65.272    65.272   2.1% ||
   Hartree integrate/restrict:            39.113    39.113   1.2% |
   New Kinetic Energy:                     0.284     0.132   0.0% |
    Pseudo part:                           0.152     0.152   0.0% |
   Poisson:                              207.176     7.963   0.3% |
    Communicate from 1D:                  42.695    42.695   1.4% ||
    Communicate from 2D:                  35.804    35.804   1.1% |
    Communicate to 1D:                    34.485    34.485   1.1% |
    Communicate to 2D:                    45.633    45.633   1.5% ||
    FFT 1D:                               13.427    13.427   0.4% |
    FFT 2D:                               27.169    27.169   0.9% |
   XC 3D grid:                           623.631   623.631  19.9% |-------|
   vbar:                                   4.775     4.775   0.2% |
  Preconditioning::                        0.119     0.119   0.0% |
  Unitary rotation:                        1.986     0.261   0.0% |
   Broadcast u_nn:                         0.135     0.135   0.0% |
   Calculate projections:                  0.050     0.050   0.0% |
   Pade Approximants:                      1.540     1.540   0.0% |
 Get canonical representation:             1.534     0.002   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.001     0.001   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.060     0.060   0.0% |
  Get Pseudo Potential:                    0.882     0.006   0.0% |
   ODD Hartree integrate:                  0.006     0.006   0.0% |
   ODD Poisson:                            0.378     0.112   0.0% |
    Communicate from 1D:                   0.059     0.059   0.0% |
    Communicate from 2D:                   0.054     0.054   0.0% |
    Communicate to 1D:                     0.064     0.064   0.0% |
    Communicate to 2D:                     0.066     0.066   0.0% |
    FFT 1D:                                0.007     0.007   0.0% |
    FFT 2D:                                0.015     0.015   0.0% |
   ODD XC 3D grid:                         0.491     0.491   0.0% |
  ODD Potential Matrices:                  0.002     0.002   0.0% |
  PAW:                                     0.358     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.358     0.358   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  0.228     0.228   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.709     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:                             0.049     0.049   0.0% |
  Hartree integrate/restrict:              0.031     0.031   0.0% |
  New Kinetic Energy:                      0.000     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.154     0.006   0.0% |
   Communicate from 1D:                    0.031     0.031   0.0% |
   Communicate from 2D:                    0.027     0.027   0.0% |
   Communicate to 1D:                      0.026     0.026   0.0% |
   Communicate to 2D:                      0.034     0.034   0.0% |
   FFT 1D:                                 0.010     0.010   0.0% |
   FFT 2D:                                 0.020     0.020   0.0% |
  XC 3D grid:                              0.469     0.469   0.0% |
  vbar:                                    0.004     0.004   0.0% |
 Initial Localization:                     0.956     0.956   0.0% |
 Orthonormalize:                           0.010     0.000   0.0% |
  Orthonormalize:                          0.010     0.010   0.0% |
ST tci:                                    0.001     0.001   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     0.371     0.371   0.0% |
mktci:                                     0.004     0.004   0.0% |
Other:                                     2.028     2.028   0.1% |
-----------------------------------------------------------------
Total:                                            3137.249 100.0%

Memory usage: 274.06 MiB
Date: Fri Oct  6 22:54:41 2023
