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

User:   aes38@compute-44
Date:   Fri Oct 20 14:08:35 2023
Arch:   x86_64
Pid:    1530549
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/fifthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.62 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 0.00031622776601683794}
  xc: TPSS

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 0.000316228 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 247.12 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 14:08:50   -27.645474  -0.25  -4.49c   +0.0000           2
iter:   2 14:08:53   -27.657106  -0.17  -4.65c   +0.0000           2
iter:   3 14:08:57   -27.666231  -0.49  -4.92c   +0.0000           2
iter:   4 14:09:00   -27.668621  -0.95  -5.19c   +0.0000           2
iter:   5 14:09:03   -27.669507c -0.84  -5.23c   -0.0000           2
iter:   6 14:09:06   -27.669442c -0.79  -5.18c   -0.0000           2
iter:   7 14:09:10   -27.668592c -0.65  -4.93c   -0.0000           2
iter:   8 14:09:13   -27.669404c -0.97  -5.15c   +0.0000           2
iter:   9 14:09:16   -27.669592c -0.86  -5.29c   +0.0000           2
iter:  10 14:09:19   -27.668398c -0.71  -5.16c   +0.0000           2
iter:  11 14:09:22   -27.666851c -0.64  -5.17c   +0.0000           2
iter:  12 14:09:26   -27.667672c -0.90  -5.13c   +0.0000           2
iter:  13 14:09:29   -27.667735c -1.03  -5.03c   -0.0000           2
iter:  14 14:09:31   -27.667727c -1.36  -3.94    +0.0000           1
iter:  15 14:09:34   -27.667521c -1.37  -4.91c   +0.0000           2
iter:  16 14:09:37   -27.666815c -1.22  -4.71c   +0.0000           2
iter:  17 14:09:40   -27.666390c -1.39  -4.59c   +0.0000           2
iter:  18 14:09:42   -27.666277c -1.52  -4.07c   +0.0000           1
iter:  19 14:09:45   -27.665645c -1.30  -4.31c   +0.0000           2
iter:  20 14:09:47   -27.666008c -1.59  -4.35c   +0.0000           1
iter:  21 14:09:49   -27.666130c -1.72  -4.30c   +0.0000           1
iter:  22 14:09:51   -27.665947c -1.39  -4.02c   +0.0000           1
iter:  23 14:09:53   -27.665928c -1.72  -4.35c   +0.0000           1
iter:  24 14:09:56   -27.665634c -1.60  -3.93    +0.0000           2
iter:  25 14:10:05   -27.664915c -1.34  -3.18    +0.0000           6
iter:  26 14:10:35   -27.662675c -0.72  -3.25    +0.0000          21
iter:  27 14:10:38   -27.664818c -1.21  -4.64c   +0.0000           2
iter:  28 14:10:49   -27.665682c -0.82  -3.16    +0.0000           6
iter:  29 14:10:51   -27.665405c -1.68  -3.92    +0.0000           1
iter:  30 14:11:05   -27.664407c -1.16  -2.66    +0.0000          10
iter:  31 14:11:12   -27.665207c -1.88  -3.16    -0.0000           5
iter:  32 14:11:25   -27.665263c -1.42  -4.14c   -0.0000           9
iter:  33 14:11:36   -27.665232c -1.90  -3.78    +0.0000           6
iter:  34 14:11:50   -27.664965c -1.46  -2.90    -0.0000          10
iter:  35 14:11:59   -27.665137c -1.89  -3.89    -0.0000           6
iter:  36 14:12:11   -27.665492c -1.48  -3.12    -0.0000           8
iter:  37 14:12:19   -27.665285c -1.89  -3.88    -0.0000           6
iter:  38 14:12:28   -27.664840c -1.44  -2.98    -0.0000           6
iter:  39 14:12:37   -27.665149c -1.82  -3.73    -0.0000           5
iter:  40 14:12:47   -27.665584c -1.25  -2.98    -0.0000           7
iter:  41 14:12:56   -27.665345c -1.80  -4.29c   -0.0000           6
iter:  42 14:13:13   -27.664628c -1.15  -4.13c   -0.0000          12
iter:  43 14:13:22   -27.665115c -1.82  -3.87    -0.0000           6
iter:  44 14:13:31   -27.665422c -1.31  -3.02    +0.0000           6
iter:  45 14:13:41   -27.665264c -1.93  -4.30c   +0.0000           6
iter:  46 14:13:54   -27.664745c -1.24  -3.62    -0.0000           8
iter:  47 14:14:04   -27.665086c -1.95  -3.63    -0.0000           6
iter:  48 14:14:17   -27.665342c -1.56  -3.79    -0.0000           9
iter:  49 14:14:25   -27.665155c -2.05  -3.16    -0.0000           5
iter:  50 14:14:38   -27.664945c -1.62  -4.61c   +0.0000           9
iter:  51 14:14:44   -27.665075c -1.99  -3.06    +0.0000           4
iter:  52 14:14:58   -27.665294c -1.59  -3.82    +0.0000           9
iter:  53 14:15:06   -27.665151c -1.94  -3.87    +0.0000           5
iter:  54 14:15:19   -27.664696c -1.42  -3.55    +0.0000           9
iter:  55 14:15:26   -27.664998c -1.87  -3.60    +0.0000           5
iter:  56 14:15:38   -27.665255c -1.41  -3.97    +0.0000           8
iter:  57 14:15:45   -27.665125c -1.87  -3.69    +0.0000           5
iter:  58 14:16:01   -27.664404c -1.19  -4.43c   +0.0000          10
iter:  59 14:16:09   -27.664921c -1.77  -3.64    +0.0000           5
iter:  60 14:16:25   -27.665215c -1.19  -4.91c   -0.0000          10
iter:  61 14:16:32   -27.665122c -1.78  -3.74    +0.0000           5
iter:  62 14:16:45   -27.663806c -1.06  -3.39    +0.0000           9
iter:  63 14:16:53   -27.664822c -1.74  -3.65    +0.0000           5
iter:  64 14:17:07   -27.665006c -0.89  -4.17c   +0.0000           9
iter:  65 14:17:15   -27.665077c -1.73  -3.62    +0.0000           5
iter:  66 14:17:30   -27.663718c -0.80  -3.03    +0.0000          10
iter:  67 14:17:39   -27.664752c -1.69  -4.15c   +0.0000           6
iter:  68 14:17:52   -27.664920c -0.76  -3.62    +0.0000           8
iter:  69 14:18:01   -27.665063c -1.64  -4.12c   +0.0000           6
iter:  70 14:18:15   -27.663162c -0.68  -2.89    +0.0000          10
iter:  71 14:18:24   -27.664664c -1.57  -4.26c   +0.0000           6
iter:  72 14:18:36   -27.664858c -0.62  -3.56    -0.0000           8
iter:  73 14:18:46   -27.665011c -1.53  -4.07c   -0.0000           6
iter:  74 14:18:57   -27.663157c -0.68  -2.80    -0.0000           8
iter:  75 14:19:06   -27.664598c -1.53  -4.10c   -0.0000           6
iter:  76 14:19:18   -27.664491c -0.54  -3.63    -0.0000           8
iter:  77 14:19:27   -27.664980c -1.51  -4.09c   -0.0000           6
iter:  78 14:19:38   -27.662956c -0.64  -3.92    -0.0000           8
iter:  79 14:19:47   -27.664450c -1.41  -4.18c   -0.0000           6
iter:  80 14:20:00   -27.664537c -0.52  -3.59    -0.0000           8
iter:  81 14:20:08   -27.664869c -1.43  -3.97    -0.0000           6
iter:  82 14:20:20   -27.663011c -0.61  -3.96    -0.0000           8
iter:  83 14:20:29   -27.664345c -1.45  -4.32c   -0.0000           6
iter:  84 14:20:40   -27.664466c -0.63  -3.68    -0.0000           8
iter:  85 14:20:49   -27.664740c -1.53  -3.92    -0.0000           6
iter:  86 14:21:01   -27.662784c -0.59  -3.97    -0.0000           8
iter:  87 14:21:10   -27.664215c -1.46  -4.36c   -0.0000           6
iter:  88 14:21:21   -27.664448c -0.66  -3.68    -0.0000           8
iter:  89 14:21:30   -27.664600c -1.52  -4.03c   -0.0000           6
iter:  90 14:21:42   -27.662665c -0.61  -4.03c   -0.0000           8
iter:  91 14:21:51   -27.664079c -1.47  -4.24c   -0.0000           6
iter:  92 14:22:01   -27.664215c -0.68  -3.20    -0.0000           7
iter:  93 14:22:08   -27.664394c -1.51  -3.64    -0.0000           5
iter:  94 14:22:20   -27.662353c -0.57  -4.09c   -0.0000           8
iter:  95 14:22:28   -27.663874c -1.43  -3.85    -0.0000           5
iter:  96 14:22:39   -27.663908c -0.52  -3.72    -0.0000           8
iter:  97 14:22:48   -27.664338c -1.36  -4.24c   -0.0000           6
iter:  98 14:23:00   -27.662176c -0.53  -3.99    -0.0000           8
iter:  99 14:23:09   -27.663859c -1.31  -4.11c   -0.0000           6
iter: 100 14:23:19   -27.663728c -0.61  -3.21    -0.0000           7
iter: 101 14:23:26   -27.664083c -1.44  -3.57    -0.0000           5
iter: 102 14:23:36   -27.662371c -0.61  -3.95    -0.0000           7
iter: 103 14:23:44   -27.663711c -1.41  -3.89    -0.0000           5
iter: 104 14:23:54   -27.663418c -0.51  -3.13    -0.0000           7
iter: 105 14:24:02   -27.663984c -1.37  -3.77    -0.0000           5
iter: 106 14:24:13   -27.661725c -0.49  -3.83    -0.0000           8
iter: 107 14:24:21   -27.663579c -1.27  -3.77    -0.0000           5
iter: 108 14:24:34   -27.662749c -0.45  -2.61    -0.0000           9
iter: 109 14:24:41   -27.663799c -1.21  -3.65    -0.0000           5
iter: 110 14:24:53   -27.661190c -0.33  -3.82    -0.0000           8
iter: 111 14:25:03   -27.663430c -1.13  -4.32c   -0.0000           6
iter: 112 14:25:15   -27.662599c -0.48  -3.54    -0.0000           8
iter: 113 14:25:24   -27.663733c -1.21  -4.07c   -0.0000           6
iter: 114 14:25:39   -27.661033c -0.38  -4.05c   -0.0000           8
iter: 115 14:25:48   -27.663386c -1.06  -4.26c   -0.0000           6
iter: 116 14:26:00   -27.662389c -0.43  -3.67    -0.0000           8
iter: 117 14:26:11   -27.663566c -1.12  -4.23c   -0.0000           6
iter: 118 14:26:22   -27.660370c -0.38  -3.43    -0.0000           7
iter: 119 14:26:30   -27.663310c -1.12  -3.62    -0.0000           5
iter: 120 14:26:40   -27.661645c -0.36  -2.98    -0.0000           7
iter: 121 14:26:47   -27.663431c -1.13  -3.55    -0.0000           5
iter: 122 14:27:04   -27.660624c -0.41  -4.83c   -0.0000          11
iter: 123 14:27:12   -27.663385c -0.98  -4.21c   -0.0000           6
iter: 124 14:27:25   -27.660632c -0.34  -4.04c   -0.0000           8
iter: 125 14:27:34   -27.663387c -0.98  -4.81c   -0.0000           6
iter: 126 14:27:44   -27.658806c -0.22  -3.58    -0.0000           7
iter: 127 14:27:51   -27.663126c -0.84  -3.79    -0.0000           5
iter: 128 14:28:04   -27.661354c -0.37  -4.02c   -0.0000           9
iter: 129 14:28:11   -27.663613c -1.00  -3.40    -0.0000           5
iter: 130 14:28:20   -27.660642c -0.32  -2.89    -0.0000           6
iter: 131 14:28:32   -27.663437c -1.01  -3.87    -0.0000           8
iter: 132 14:28:46   -27.662379c -0.47  -4.14c   -0.0000          10
iter: 133 14:28:55   -27.663318c -1.10  -3.93    -0.0000           6
iter: 134 14:29:05   -27.662383c -0.72  -3.31    -0.0000           7
iter: 135 14:29:17   -27.663228c -1.34  -4.01c   -0.0000           8
iter: 136 14:29:29   -27.662851c -0.84  -3.86    -0.0000           8
iter: 137 14:29:37   -27.663100c -1.69  -4.15c   -0.0000           6
iter: 138 14:29:49   -27.663022c -1.15  -3.62    -0.0000           8
iter: 139 14:29:53   -27.663101c -1.79  -3.93    -0.0000           2
iter: 140 14:30:09   -27.662601c -0.79  -4.24c   -0.0000          10
iter: 141 14:30:17   -27.662964c -1.44  -4.12c   -0.0000           6
iter: 142 14:30:29   -27.660823c -0.44  -4.13c   -0.0000           8
iter: 143 14:30:39   -27.662854c -1.07  -3.64    -0.0000           7
iter: 144 14:30:55   -27.661104c -0.45  -3.83    -0.0000          11
iter: 145 14:31:03   -27.662909c -0.99  -3.63    -0.0000           5
iter: 146 14:31:14   -27.660998c -0.47  -3.04    -0.0000           8
iter: 147 14:31:25   -27.662986c -0.99  -3.65    -0.0000           7
iter: 148 14:31:39   -27.660711c -0.33  -4.15c   -0.0000          10
iter: 149 14:31:48   -27.662843c -0.91  -4.14c   -0.0000           6
iter: 150 14:32:01   -27.661229c -0.50  -4.23c   -0.0000           9
iter: 151 14:32:11   -27.663068c -0.96  -2.98    -0.0000           7
iter: 152 14:32:23   -27.660839c -0.35  -4.50c   -0.0000           8
iter: 153 14:32:34   -27.662812c -0.97  -4.51c   -0.0000           8
iter: 154 14:32:46   -27.661663c -0.61  -3.72    -0.0000           8
iter: 155 14:32:56   -27.663028c -1.02  -3.79    -0.0000           7
iter: 156 14:33:09   -27.661013c -0.42  -3.97    -0.0000           9
iter: 157 14:33:18   -27.662511c -0.94  -3.37    -0.0000           6
iter: 158 14:33:34   -27.662053c -0.66  -4.17c   -0.0000          11
iter: 159 14:33:47   -27.663176c -0.84  -3.74    -0.0000           9
iter: 160 14:33:58   -27.661714c -0.54  -3.83    -0.0000           8
iter: 161 14:34:09   -27.661280c -0.50  -3.08    -0.0000           7
iter: 162 14:34:22   -27.336868  +1.50  -4.17c   -0.0000           9
iter: 163 14:34:33   -27.623947  +0.69  -2.86    -0.0000           8
iter: 164 14:34:48   -26.976519  +1.90  -4.48c   -0.0000          10
iter: 165 14:35:09   -27.671521  +0.22  -3.61    -0.0000          14
iter: 166 14:35:22   -27.664102  +0.56  -3.43    -0.0000           9
iter: 167 14:35:36   -27.371583  +1.50  -4.60c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 168 14:36:02   -27.348464  +1.18  -4.48c   -0.0000          13
iter: 169 14:36:18   -27.380339  +1.26  -4.22c   -0.0000          10
iter: 170 14:36:43   -27.428482  +1.06  -3.94    +0.0000          16
iter: 171 14:36:57   -27.484847  +1.26  -3.32    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 172 14:37:25   -27.459868  +0.88  -4.47c   +0.0000          13
iter: 173 14:37:38   -27.564136  +0.54  -3.05    -0.0000           9
iter: 174 14:37:55   -27.595582  +0.31  -3.75    +0.0000          12
iter: 175 14:38:12   -27.569922  +0.52  -4.15c   +0.0000          12
iter: 176 14:38:27   -27.454558  +0.84  -4.28c   +0.0000          10
iter: 177 14:38:42   -27.511837  +0.84  -4.49c   +0.0000          11
iter: 178 14:39:03   -27.676785  +0.45  -4.17c   -0.0000          14
iter: 179 14:39:17   -27.723808  +0.40  -4.87c   -0.0000          10
iter: 180 14:39:32   -27.740006  +0.71  -4.88c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 14:40:03   -26.851279  +2.12  -4.15c   -0.0000          17
iter: 182 14:40:34   -27.374772  +1.19  -3.54    -0.0000          20
iter: 183 14:41:09   -27.501736  +0.97  -2.84    +0.0000          25
iter: 184 14:41:44   -27.512893  +1.22  -5.44c   +0.0000          25
iter: 185 14:42:22   -27.412965  +1.21  -3.99    +0.0000          26
iter: 186 14:42:53   -27.546218  +0.58  -3.28    +0.0000          21
iter: 187 14:43:20   -27.515016  +1.12  -3.31    +0.0000          19
iter: 188 14:43:55   -27.579302  +0.52  -4.51c   +0.0000          24
iter: 189 14:44:41   -27.692201  -0.51  -3.46    +0.0000          33
iter: 190 14:44:56   -27.854368  -0.15  -4.87c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 191 14:45:18   -27.616480  +0.72  -4.24c   -0.0000           8
iter: 192 14:45:31   -27.647015  -0.04  -3.68    -0.0000           9
iter: 193 14:45:47   -27.612905  +0.77  -4.69c   -0.0000          11
iter: 194 14:46:02   -27.649465  +0.14  -4.14c   -0.0000          11
iter: 195 14:46:14   -27.656340  -0.11  -4.37c   -0.0000           8
iter: 196 14:46:30   -27.650091  +0.21  -3.94    -0.0000          11
iter: 197 14:46:47   -27.652206  +0.17  -4.73c   -0.0000          11
iter: 198 14:47:03   -27.660978  -0.03  -4.59c   +0.0000          11
iter: 199 14:47:22   -27.656224  +0.17  -3.79    +0.0000          13
iter: 200 14:47:36   -27.663844  -0.20  -4.26c   +0.0000           9
iter: 201 14:47:46   -27.666462  -0.24  -4.33c   +0.0000           7
iter: 202 14:47:56   -27.666751c -0.25  -3.86    +0.0000           7
iter: 203 14:48:12   -27.667955c +0.31  -3.89    +0.0000          11
iter: 204 14:48:28   -27.666524c -0.22  -4.09c   +0.0000          11
iter: 205 14:48:40   -27.668368c -0.59  -4.21c   +0.0000           7
iter: 206 14:48:55   -27.668752c -0.46  -4.25c   +0.0000          11
iter: 207 14:49:13   -27.668656c -0.75  -4.03c   +0.0000          12
iter: 208 14:49:28   -27.668274c -1.02  -3.89    +0.0000          10
iter: 209 14:49:33   -27.666177c -0.68  -4.85c   +0.0000           3
iter: 210 14:49:37   -27.666164c -0.86  -4.47c   +0.0000           3
iter: 211 14:50:02   -27.666214c -0.44  -4.24c   +0.0000          17
iter: 212 14:50:26   -27.665601c -0.75  -3.78    +0.0000          17
iter: 213 14:50:31   -27.666157c -0.95  -4.69c   +0.0000           3
iter: 214 14:50:54   -27.666180c -0.76  -3.84    +0.0000          14
iter: 215 14:51:19   -27.665431c -0.94  -3.88    +0.0000          17
iter: 216 14:51:21   -27.665269c -1.02  -4.71c   +0.0000           1
iter: 217 14:51:31   -27.663573c -0.78  -4.74c   +0.0000           7
iter: 218 14:51:40   -27.664610c -1.15  -4.60c   +0.0000           6
iter: 219 14:52:08   -27.664636c -0.44  -3.64    +0.0000          20
iter: 220 14:52:24   -27.664670c -0.62  -3.36    +0.0000          11
iter: 221 14:52:47   -27.664751c -0.55  -3.34    +0.0000          15
iter: 222 14:52:57   -27.665007c -0.88  -4.06c   +0.0000           7
iter: 223 14:53:14   -27.664118c -0.29  -3.83    +0.0000          12
iter: 224 14:53:33   -27.664878c -0.73  -3.90    +0.0000          13
iter: 225 14:53:54   -27.664027c -0.43  -4.23c   +0.0000          14
iter: 226 14:54:04   -27.665045c -0.89  -4.27c   +0.0000           7
iter: 227 14:54:22   -27.663610c -0.32  -4.57c   +0.0000          12
iter: 228 14:54:38   -27.664977c -0.91  -3.95    +0.0000          11
iter: 229 14:54:57   -27.664291c -0.62  -3.74    +0.0000          13
iter: 230 14:55:06   -27.665172c -1.04  -4.01c   +0.0000           6
iter: 231 14:55:22   -27.663332c -0.38  -3.68    +0.0000          11
iter: 232 14:55:36   -27.664948c -0.83  -3.23    +0.0000          10
iter: 233 14:56:00   -27.662822c -0.39  -4.43c   +0.0000          14
iter: 234 14:56:14   -27.665065c -0.96  -4.25c   +0.0000          10
iter: 235 14:56:29   -27.663074c -0.40  -3.45    +0.0000          10
iter: 236 14:56:43   -27.664967c -0.93  -4.11c   +0.0000          10
iter: 237 14:57:01   -27.663532c -0.54  -4.42c   +0.0000          13
iter: 238 14:57:12   -27.665125c -0.99  -4.61c   +0.0000           7
iter: 239 14:57:28   -27.661596c -0.30  -4.57c   +0.0000          11
iter: 240 14:57:46   -27.664741c -0.75  -3.15    +0.0000          13
iter: 241 14:58:07   -27.661771c -0.31  -4.17c   +0.0000          15
iter: 242 14:58:19   -27.664961c -0.87  -4.18c   +0.0000           7
iter: 243 14:58:34   -27.661172c -0.26  -4.44c   +0.0000          11
iter: 244 14:58:51   -27.664735c -0.86  -4.04c   +0.0000          12
iter: 245 14:59:09   -27.662741c -0.47  -4.46c   +0.0000          12
iter: 246 14:59:20   -27.664969c -0.97  -4.35c   +0.0000           7
iter: 247 14:59:37   -27.661011c -0.32  -4.46c   +0.0000          11
iter: 248 14:59:57   -27.664602c -0.86  -3.63    +0.0000          13
iter: 249 15:00:23   -27.660988c -0.33  -3.53    +0.0000          18
iter: 250 15:00:33   -27.664807c -0.84  -4.38c   +0.0000           7
iter: 251 15:00:47   -27.659603c -0.19  -3.86    +0.0000          10
iter: 252 15:01:07   -27.664461c -0.79  -3.97    -0.0000          13
iter: 253 15:01:26   -27.660804c -0.30  -3.53    -0.0000          12
iter: 254 15:01:36   -27.664887c -0.86  -4.24c   -0.0000           7
iter: 255 15:01:52   -27.659140c -0.23  -4.60c   -0.0000          11
iter: 256 15:02:11   -27.664528c -0.78  -4.25c   -0.0000          14
iter: 257 15:02:34   -27.660434c +0.49  -4.00    +0.0000          16
iter: 258 15:02:51   -27.663559c -0.68  -4.25c   +0.0000          10
iter: 259 15:03:05   -27.662888c -0.54  -3.85    +0.0000          10
iter: 260 15:03:23   -27.664822c -0.93  -4.17c   +0.0000          12
iter: 261 15:03:38   -27.663966c -0.72  -3.46    +0.0000          10
iter: 262 15:03:47   -27.664783c -1.24  -4.30c   +0.0000           6
iter: 263 15:04:02   -27.663656c -0.66  -4.12c   +0.0000          11
iter: 264 15:04:24   -27.664536c -1.19  -2.63    +0.0000          14
iter: 265 15:04:43   -27.664186c -0.82  -4.21c   +0.0000          13
iter: 266 15:04:53   -27.664605c -1.27  -4.27c   +0.0000           7
iter: 267 15:05:13   -27.663418c -0.65  -3.85    +0.0000          13
iter: 268 15:05:30   -27.664274c -1.08  -2.80    +0.0000          12
iter: 269 15:05:52   -27.663262c -0.64  -3.96    +0.0000          15
iter: 270 15:06:01   -27.664421c -1.08  -4.08c   +0.0000           6
iter: 271 15:06:16   -27.661417c -0.43  -4.14c   +0.0000          11
iter: 272 15:06:34   -27.664036c -0.95  -4.23c   +0.0000          11
iter: 273 15:06:56   -27.660906c -0.40  -4.07c   +0.0000          14
iter: 274 15:07:06   -27.664281c -0.94  -4.05c   +0.0000           7
iter: 275 15:07:22   -27.660243c -0.30  -4.64c   +0.0000          11
iter: 276 15:07:40   -27.663987c -0.91  -4.41c   +0.0000          13
iter: 277 15:07:56   -27.661055c -0.43  -3.52    +0.0000          11
iter: 278 15:08:06   -27.664116c -0.95  -4.39c   +0.0000           7
iter: 279 15:08:21   -27.659812c -0.29  -4.42c   +0.0000          11
iter: 280 15:08:40   -27.664085c -0.88  -3.65    +0.0000          13
iter: 281 15:09:01   -27.658895c -0.24  -3.94    +0.0000          14
iter: 282 15:09:18   -27.664018c -0.86  -4.20c   +0.0000          10
iter: 283 15:09:29   -27.660453c -0.32  -4.42c   +0.0000           8
iter: 284 15:09:39   -27.663974c -0.81  -4.31c   +0.0000           7
iter: 285 15:10:01   -27.658123c -0.22  -3.87    +0.0000          14
iter: 286 15:10:13   -27.664123  -0.78  -4.15c   +0.0000           8
iter: 287 15:10:28   -27.657837  -0.12  -4.53c   +0.0000          11
iter: 288 15:10:45   -27.664136  -0.83  -4.48c   +0.0000          12
iter: 289 15:11:00   -27.661807  -0.39  -4.00    +0.0000          10
iter: 290 15:11:10   -27.664075c -0.90  -4.37c   +0.0000           7
iter: 291 15:11:28   -27.660983c -0.47  -4.62c   +0.0000          13
iter: 292 15:11:44   -27.664119c -0.91  -4.30c   +0.0000          11
iter: 293 15:12:00   -27.658732c -0.30  -3.12    +0.0000          11
iter: 294 15:12:15   -27.663825c -0.20  -4.45c   +0.0000          11
iter: 295 15:12:32   -27.658134c -0.23  -4.42c   +0.0000          11
iter: 296 15:12:48   -27.663560c -0.67  -4.61c   +0.0000          11
iter: 297 15:13:08   -27.657089  -0.11  -4.10c   +0.0000          14
iter: 298 15:13:18   -27.663494  -0.79  -3.71    +0.0000           6
iter: 299 15:13:34   -27.660859  -0.38  -4.24c   +0.0000          11
iter: 300 15:13:56   -27.664079c -0.83  -3.17    +0.0000          14
iter: 301 15:14:11   -27.660526c -0.38  -5.06c   +0.0000          10
iter: 302 15:14:33   -27.663733c -0.78  -3.67    +0.0000          15
iter: 303 15:14:48   -27.656355  -0.16  -4.52c   +0.0000          11
iter: 304 15:15:00   -27.663667  -0.59  -4.36c   +0.0000           7
iter: 305 15:15:22   -27.654182  +0.40  -3.92    +0.0000          16
iter: 306 15:15:32   -27.662304  -0.47  -4.45c   +0.0000           7
iter: 307 15:15:50   -27.657510  -0.13  -4.12c   +0.0000          12
iter: 308 15:16:07   -27.664232  -0.64  -3.45    +0.0000          11
iter: 309 15:16:25   -27.657701  -0.06  -3.73    +0.0000          13
iter: 310 15:16:38   -27.663793  -0.52  -4.27c   +0.0000           9
iter: 311 15:16:54   -27.661979  -0.40  -4.43c   +0.0000          11
iter: 312 15:17:10   -27.663965c -0.87  -3.86    +0.0000          11
iter: 313 15:17:27   -27.660858c -0.42  -4.41c   +0.0000          11
iter: 314 15:17:44   -27.663761c -0.99  -3.95    +0.0000          12
iter: 315 15:17:54   -27.662393c -0.63  -4.21c   +0.0000           7
iter: 316 15:17:59   -27.663678c -1.01  -4.43c   +0.0000           3
iter: 317 15:18:17   -27.658061c -0.33  -4.48c   +0.0000          12
iter: 318 15:18:27   -27.663409c -0.79  -4.63c   +0.0000           7
iter: 319 15:18:43   -27.657661c -0.11  -4.77c   +0.0000          11
iter: 320 15:19:00   -27.663233c -0.72  -4.18c   +0.0000          12
iter: 321 15:19:15   -27.657987c -0.25  -4.43c   +0.0000          10
iter: 322 15:19:25   -27.663259c -0.77  -4.14c   +0.0000           7
iter: 323 15:19:39   -27.658252c -0.27  -4.35c   +0.0000          10
iter: 324 15:19:49   -27.663521c -0.71  -4.46c   +0.0000           7
iter: 325 15:20:12   -27.653337  -0.02  -3.62    +0.0000          15
iter: 326 15:20:29   -27.663271  -0.73  -4.61c   +0.0000          11
iter: 327 15:20:41   -27.658575  -0.18  -4.23c   +0.0000           8
iter: 328 15:20:58   -27.663349c -0.71  -2.94    +0.0000          12
iter: 329 15:21:17   -27.658816c -0.25  -3.99    +0.0000          12
iter: 330 15:21:29   -27.663281c -0.70  -4.75c   +0.0000           7
iter: 331 15:21:49   -27.657428c -0.27  -3.97    +0.0000          14
iter: 332 15:22:11   -27.663629  -0.69  -4.23c   +0.0000          14
iter: 333 15:22:23   -27.656109  -0.14  -4.74c   +0.0000           8
iter: 334 15:22:40   -27.663186  -0.59  -3.85    +0.0000          11
iter: 335 15:22:57   -27.657847  -0.27  -4.58c   +0.0000          12
iter: 336 15:23:14   -27.663298c -0.65  -4.17c   +0.0000          12
iter: 337 15:23:26   -27.651458  +0.02  -4.41c   +0.0000           8
iter: 338 15:23:43   -27.662861  -0.58  -4.21c   +0.0000          11
iter: 339 15:24:00   -27.657301  -0.15  -4.59c   +0.0000          12
iter: 340 15:24:19   -27.663278c -0.65  -3.81    +0.0000          14
iter: 341 15:24:35   -27.656943  -0.17  -4.08c   +0.0000          11
iter: 342 15:24:47   -27.662969  -0.68  -5.02c   +0.0000           8
iter: 343 15:25:05   -27.658840  -0.35  -3.81    +0.0000          12
iter: 344 15:25:22   -27.663544c -0.69  -4.17c   +0.0000          12
iter: 345 15:25:34   -27.652163  -0.04  -3.73    +0.0000           8
iter: 346 15:25:51   -27.663210  -0.67  -4.20c   +0.0000          11
iter: 347 15:26:05   -27.657224  -0.13  -3.83    +0.0000           9
iter: 348 15:26:21   -27.663052c -0.57  -4.07c   +0.0000          11
iter: 349 15:26:47   -27.657647c +0.22  -3.25    +0.0000          18
iter: 350 15:27:07   -27.661614c -0.51  -3.99    +0.0000          14
iter: 351 15:27:35   -27.658854c +1.36  -3.03    +0.0000          19
iter: 352 15:27:50   -27.659594c -0.33  -4.28c   +0.0000          11
iter: 353 15:28:07   -27.661866c -0.58  -4.21c   +0.0000          12
iter: 354 15:28:23   -27.663047c -0.59  -3.98    +0.0000          11
iter: 355 15:28:41   -27.663338c -0.73  -4.06c   +0.0000          12
iter: 356 15:28:55   -27.663238c -1.11  -4.53c   +0.0000          10
iter: 357 15:29:09   -27.663110c -1.23  -4.42c   +0.0000          10
iter: 358 15:29:14   -27.662932c -1.37  -4.59c   +0.0000           3
iter: 359 15:29:28   -27.662557c -1.18  -4.05c   +0.0000          10
iter: 360 15:29:38   -27.662594c -1.55  -3.70    +0.0000           7
iter: 361 15:29:43   -27.662696c -1.77  -4.49c   +0.0000           3
iter: 362 15:29:47   -27.662666c -1.84  -4.49c   +0.0000           3
iter: 363 15:29:58   -27.662684c -1.85  -4.34c   +0.0000           7
iter: 364 15:30:10   -27.662571c -1.80  -3.69    +0.0000           8
iter: 365 15:30:19   -27.662568c -2.15  -4.65c   +0.0000           6
iter: 366 15:30:21   -27.662546c -2.07  -5.03c   +0.0000           1
iter: 367 15:30:28   -27.662529c -1.99  -3.82    +0.0000           5
iter: 368 15:30:30   -27.662458c -1.86  -4.79c   +0.0000           1
iter: 369 15:30:38   -27.662436c -2.11  -4.26c   +0.0000           6
iter: 370 15:30:40   -27.662459c -2.41  -5.37c   +0.0000           1
iter: 371 15:30:48   -27.662423c -2.35  -3.56    +0.0000           5
iter: 372 15:30:52   -27.662343c -2.24  -4.44c   +0.0000           3
iter: 373 15:30:54   -27.662171c -1.81  -4.63c   +0.0000           1
iter: 374 15:30:59   -27.662188c -2.07  -4.57c   +0.0000           3
iter: 375 15:31:00   -27.662076c -1.75  -4.66c   +0.0000           1
iter: 376 15:31:02   -27.662033c -1.99  -4.97c   +0.0000           1
iter: 377 15:31:04   -27.661974c -1.89  -4.95c   +0.0000           1
iter: 378 15:31:09   -27.661952c -2.05  -4.63c   +0.0000           3
iter: 379 15:31:11   -27.661957c -2.26  -5.26c   +0.0000           1
iter: 380 15:31:12   -27.661918c -1.99  -4.99c   +0.0000           1
iter: 381 15:31:14   -27.661939c -2.32  -5.54c   +0.0000           1
iter: 382 15:31:16   -27.661930c -2.18  -5.12c   +0.0000           1
iter: 383 15:31:18   -27.661928c -2.44  -5.57c   +0.0000           1
iter: 384 15:31:20   -27.661890c -2.11  -5.12c   +0.0000           1
iter: 385 15:31:23   -27.661902c -2.66  -5.77c   +0.0000           1
iter: 386 15:31:25   -27.661901c -2.64  -5.40c   +0.0000           1
iter: 387 15:31:27   -27.661876c -2.21  -5.12c   +0.0000           1
iter: 388 15:31:29   -27.661875c -2.45  -5.43c   +0.0000           1
iter: 389 15:31:34   -27.661850c -2.24  -4.55c   +0.0000           3
iter: 390 15:31:35   -27.661859c -2.66  -5.63c   +0.0000           1
iter: 391 15:31:40   -27.661865c -2.77  -4.56c   +0.0000           3
iter: 392 15:31:42   -27.661841c -2.38  -5.00c   +0.0000           1
iter: 393 15:31:44   -27.661828c -2.28  -5.09c   +0.0000           1
iter: 394 15:31:48   -27.661767c -1.95  -4.75c   +0.0000           3
iter: 395 15:31:50   -27.661803c -2.29  -5.65c   +0.0000           1
iter: 396 15:31:52   -27.661830c -2.36  -5.55c   +0.0000           1
iter: 397 15:31:54   -27.661805c -2.40  -5.11c   +0.0000           1
iter: 398 15:31:55   -27.661743c -2.21  -4.89c   +0.0000           1
iter: 399 15:32:00   -27.661709c -2.21  -4.80c   +0.0000           3
iter: 400 15:32:02   -27.661717c -2.34  -5.37c   +0.0000           1
iter: 401 15:32:04   -27.661750c -2.82  -5.41c   +0.0000           1
iter: 402 15:32:06   -27.661739c -3.27  -5.60c   +0.0000           1
iter: 403 15:32:08   -27.661725c -3.39  -5.47c   +0.0000           1
iter: 404 15:32:09   -27.661709c -3.19  -5.33c   +0.0000           1
iter: 405 15:32:11   -27.661702c -3.05  -5.27c   +0.0000           1
iter: 406 15:32:13   -27.661709c -3.50c -5.73c   +0.0000           1

Occupied states converged after 1917 e/g evaluations
Unoccupied states are not converged.

Converged after 406 iterations.

Dipole moment: (-0.000110, 0.000037, 0.000249) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.165663)
   1 C  ( 0.000000,  0.000000, -0.165660)
   2 H  ( 0.000000,  0.000000,  0.006453)
   3 H  ( 0.000000,  0.000000,  0.006453)
   4 H  ( 0.000000,  0.000000,  0.006453)
   5 H  ( 0.000000,  0.000000,  0.006453)

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

Kinetic:        +31.191540
Potential:      -31.986221
External:        +0.000000
XC:             -26.959148
Entropy (-ST):   +0.000000
Local:           +0.092121
SIC:             +0.000000
--------------------------
Free energy:    -27.661709
Extrapolated:   -27.661709

Spin contamination: 0.988540 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.08962    1.00000    -24.93253    1.00000
    1    -18.82031    1.00000    -19.23131    1.00000
    2    -16.16149    1.00000    -16.35311    1.00000
    3    -15.00600    1.00000    -15.22205    1.00000
    4    -12.97842    1.00000    -13.04877    1.00000
    5    -10.12715    0.00000    -12.58572    1.00000
    6     -3.85380    0.00000     -5.61087    0.00000
    7     -1.97394    0.00000     -1.52582    0.00000
    8     -1.42926    1.00000     -0.74256    0.00000
    9     -1.07116    0.00000     -0.52488    0.00000
   10     -1.03244    0.00000      0.16216    0.00000
   11     -0.06374    0.00000      0.36145    0.00000
   12      0.10202    0.00000      0.51128    0.00000
   13      0.12688    0.00000      0.58283    0.00000
   14      0.14915    0.00000      0.59578    0.00000
   15      1.81267    0.00000      0.66955    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.457     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.223     0.223   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.121     0.004   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.030     0.030   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 1.091     1.091   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5012.554     2.641   0.1% |
 Apply hamiltonian:                          0.171     0.171   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                5007.717    29.323   0.6% |
  Get Search Direction:                    125.865   125.865   2.5% ||
  Inner loop:                             4844.156    75.634   1.5% ||
   Energy and gradients:                   650.667    14.164   0.3% |
    Unitary gradients:                      27.317    27.317   0.5% |
    e/g grid calculations:                 609.186    11.879   0.2% |
     Apply hamiltonian:                    597.307   597.307  11.9% |----|
   Unitary matrix:                           1.546     1.546   0.0% |
   Update Kohn-Sham energy:               4116.309     0.160   0.0% |
    Density:                                86.108     0.080   0.0% |
     Atomic density matrices:                8.961     8.961   0.2% |
     Mix:                                   64.589    64.589   1.3% ||
     Multipole moments:                      0.800     0.800   0.0% |
     Pseudo density:                        11.679    11.615   0.2% |
      Symmetrize density:                    0.063     0.063   0.0% |
    Hamiltonian:                          4030.042     4.014   0.1% |
     Atomic:                                 0.754     0.743   0.0% |
      XC Correction:                         0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:          1.167     1.167   0.0% |
     Communicate:                          307.670   307.670   6.1% |-|
     Hartree integrate/restrict:            57.396    57.396   1.1% |
     New Kinetic Energy:                    43.443    43.443   0.9% |
     Poisson:                              320.164    11.130   0.2% |
      Communicate from 1D:                  65.938    65.938   1.3% ||
      Communicate from 2D:                  61.399    61.399   1.2% |
      Communicate to 1D:                    54.428    54.428   1.1% |
      Communicate to 2D:                    68.990    68.990   1.4% ||
      FFT 1D:                               24.848    24.848   0.5% |
      FFT 2D:                               33.432    33.432   0.7% |
     XC 3D grid:                          3288.464  3288.464  65.5% |-------------------------|
     vbar:                                   6.971     6.971   0.1% |
  Orthonormalize:                            8.373     0.167   0.0% |
   calc_s_matrix:                            1.339     1.339   0.0% |
   inverse-cholesky:                         1.239     1.239   0.0% |
   projections:                              0.117     0.117   0.0% |
   rotate_psi_s:                             5.510     5.510   0.1% |
 Hamiltonian:                                1.154     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.093     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.018     0.018   0.0% |
   Communicate to 1D:                        0.017     0.017   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.937     0.937   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.024     0.000   0.0% |
  Orthonormalize:                            0.024     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.008     0.008   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              0.823     0.001   0.0% |
  calc_h_matrix:                             0.757     0.023   0.0% |
   Apply hamiltonian:                        0.734     0.734   0.0% |
  diagonalize:                               0.010     0.010   0.0% |
  rotate_psi:                                0.055     0.055   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.416     7.416   0.1% |
-------------------------------------------------------------------
Total:                                              5021.452 100.0%

Memory usage: 639.17 MiB
Date: Fri Oct 20 15:32:16 2023
