
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-48
Date:   Fri Sep 22 10:53:21 2023
Arch:   x86_64
Pid:    3410540
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/ninthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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 ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                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: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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: 189.02 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: all

... initialized

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

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 1.]
 [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:
  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.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.34 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

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 10:53:39   -22.237182  +0.18  -3.73    +0.0000           8
iter:   2 10:53:44   -22.622131  -0.66  -4.28c   +0.0000           8
iter:   3 10:53:48   -22.656644  -1.03  -4.27c   +0.0000           6
iter:   4 10:53:52   -22.693962  -0.88  -4.90c   +0.0000           6
iter:   5 10:53:55   -22.676735  +0.51  -3.65    +0.0000           5
iter:   6 10:54:00   -22.752685  +0.64  -4.63c   -0.0000           8
iter:   7 10:54:05   -22.666114  +1.54  -4.03c   +0.0000           8
iter:   8 10:54:10   -22.728418  +1.42  -4.38c   -0.0000           8
iter:   9 10:54:13   -22.848522  +0.48  -4.47c   -0.0000           5
iter:  10 10:54:17   -22.865021  +0.07  -4.34c   -0.0000           5
iter:  11 10:54:21   -22.863002  +0.50  -5.16c   -0.0000           6
iter:  12 10:54:25   -22.480037  +1.94  -3.76    -0.0000           6
iter:  13 10:54:29   -22.886588  -0.00  -3.21    -0.0000           7
iter:  14 10:54:31   -22.893224  -0.79  -3.83    +0.0000           3
iter:  15 10:54:36   -22.884768  +0.48  -3.58    -0.0000           9
iter:  16 10:54:42   -22.846157  +1.08  -2.03    -0.0000          10
iter:  17 10:54:50   -22.890148  +0.45  -3.56    -0.0000          13
iter:  18 10:54:56   -22.909381  -0.57  -3.55    +0.0000           9
iter:  19 10:55:04   -22.908705  +0.34  -3.45    +0.0000          14
iter:  20 10:55:13   -22.631234  +1.80  -1.78    +0.0000          14
iter:  21 10:55:23   -22.902613  +0.70  -4.89c   -0.0000          16
iter:  22 10:55:32   -22.927637  -0.97  -3.57    -0.0000          16
iter:  23 10:56:29   -22.916009  +0.53  -2.11    -0.0000         101
iter:  24 10:56:41   -22.931093  -0.38  -3.15    -0.0000           9
iter:  25 10:56:47   -22.936509  +0.54  -1.87    -0.0000          10
iter:  26 10:56:56   -24.201824  -0.31  -3.43    -0.0000           6
iter:  27 10:57:00   -24.224837  +0.68  -3.22    -0.0000           6
iter:  28 10:57:04   -24.060970  +1.69  -3.78    -0.0000           8
iter:  29 10:57:08   -24.252793  +0.93  -4.35c   -0.0000           6
iter:  30 10:57:14   -24.284561  +0.39  -3.39    -0.0000           7
iter:  31 10:57:18   -24.291381  +0.21  -3.52    -0.0000           5
iter:  32 10:57:23   -24.296426  -0.01  -4.42c   -0.0000           8
iter:  33 10:57:26   -24.299540  -0.20  -3.70    -0.0000           6
iter:  34 10:57:30   -24.302139c -1.07  -2.74    -0.0000           6
iter:  35 10:57:33   -24.302850c -2.38  -3.10    -0.0000           5
iter:  36 10:57:37   -24.303040c -2.23  -3.50    -0.0000           5
iter:  37 10:57:39   -24.303156c -1.81  -4.31c   -0.0000           3
iter:  38 10:57:41   -24.301437c -0.35  -3.86    -0.0000           3
iter:  39 10:57:45   -24.303360c -1.57  -3.23    -0.0000           6
iter:  40 10:57:48   -24.303484c -1.98  -3.82    -0.0000           6
iter:  41 10:57:52   -24.303624c -2.58  -2.89    -0.0000           6
iter:  42 10:57:56   -24.303624c -1.46  -3.61    -0.0000           7
iter:  43 10:58:00   -24.303753c -1.26  -3.30    -0.0000           6
iter:  44 10:58:06   -24.302454c -0.14  -2.96    -0.0000          10
iter:  45 11:00:02   -22.947044  -0.89  -1.76    +0.0000         101
iter:  46 11:01:06   -22.945037  +0.51  -3.05    +0.0000         101
iter:  47 11:03:05   -22.957225  -0.21  -1.74    +0.0000         101
iter:  48 11:04:02   -22.951049  +0.80  -1.78    -0.0000         101
iter:  49 11:06:02   -22.968581  -0.01  -1.75    +0.0000         101
iter:  50 11:06:24   -22.904900  +0.33  -3.91    +0.0000          39
iter:  51 11:06:34   -22.879002  +0.72  -4.07c   +0.0000          15
iter:  52 11:06:46   -22.551753  +1.66  -3.53    +0.0000          21
iter:  53 11:06:59   -22.911180  +0.76  -4.24c   +0.0000          21
iter:  54 11:07:05   -22.888203  +0.72  -1.84    +0.0000          10
iter:  55 11:07:15   -22.570621  +1.44  -3.59    +0.0000          10
iter:  56 11:07:21   -22.729583  +0.95  -1.84    +0.0000          10
iter:  57 11:07:29   -24.296553  -0.83  -4.03c   -0.0000           4
iter:  58 11:07:34   -24.261881  +1.02  -3.77    +0.0000           8
iter:  59 11:07:39   -24.287815  +0.63  -3.18    +0.0000           8
iter:  60 11:07:45   -24.305974  -0.70  -3.60    +0.0000           9
iter:  61 11:07:51   -24.307017  -1.61  -3.56    +0.0000           9
iter:  62 11:07:55   -24.307485c -1.65  -2.90    +0.0000           5
iter:  63 11:08:01   -24.309465c -0.98  -2.04    +0.0000          10
iter:  64 11:08:17   -22.794298  +0.17  -2.52    -0.0000          18
iter:  65 11:08:23   -22.779183  +0.38  -2.26    +0.0000          10
iter:  66 11:08:30   -24.109935  +1.47  -0.87    +0.0000           1
iter:  67 11:08:43   -22.742666  +0.82  -2.04    +0.0000          10
iter:  68 11:08:53   -24.293248  +0.46  -3.43    -0.0000           8
iter:  69 11:08:58   -24.301614  +0.19  -2.96    -0.0000           9
iter:  70 11:09:02   -24.310464  -1.12  -3.23    -0.0000           6
iter:  71 11:09:08   -24.310971  -0.36  -2.64    +0.0000          10
iter:  72 11:09:23   -22.812322  -0.02  -3.85    +0.0000          10
iter:  73 11:09:28   -22.819331  -0.22  -4.31c   +0.0000           8
iter:  74 11:09:33   -22.823762  +0.09  -2.12    +0.0000           7
iter:  75 11:09:39   -22.750994  +0.03  -1.79    +0.0000          10
iter:  76 11:09:49   -24.281177  -0.40  -2.92    -0.0000          10
iter:  77 11:09:58   -22.694830  +0.76  -4.24c   -0.0000           9
iter:  78 11:10:02   -22.731085  +0.67  -3.61    -0.0000           6
iter:  79 11:10:08   -22.743906  +1.01  -3.61    -0.0000          10
iter:  80 11:10:19   -24.303562  -0.43  -1.76    +0.0000          10
iter:  81 11:10:26   -22.855343  +0.54  -3.81    -0.0000           6
iter:  82 11:10:30   -22.867073  +0.77  -4.43c   -0.0000           6
iter:  83 11:10:33   -22.897421  +0.47  -4.04c   -0.0000           5
iter:  84 11:10:37   -22.837968  +1.31  -3.52    -0.0000           7
iter:  85 11:10:44   -22.933214  -0.06  -4.11c   -0.0000          10
iter:  86 11:10:50   -22.956503  +0.70  -2.31    -0.0000          10
iter:  87 11:10:59   -22.920424  +0.68  -3.30    +0.0000           9
iter:  88 11:11:04   -22.940598  +0.44  -4.30c   +0.0000           9
iter:  89 11:11:09   -22.866597  +1.38  -4.35c   +0.0000           9
iter:  90 11:11:14   -22.882700  +1.46  -3.85    +0.0000           7
iter:  91 11:11:19   -22.993761  +0.93  -3.70    +0.0000           8
iter:  92 11:11:24   -23.023051  +0.82  -4.00    -0.0000           9
iter:  93 11:11:31   -23.059261  +0.72  -1.83    -0.0000          10
iter:  94 11:11:40   -21.576952  +2.48  -4.67c   -0.0000          10
iter:  95 11:11:47   -22.306166  +2.10  -4.37c   -0.0000          11
iter:  96 11:11:57   -22.804838  +0.84  -4.52c   -0.0000          17
iter:  97 11:12:05   -22.830718  +0.42  -4.77c   -0.0000          13
iter:  98 11:12:15   -22.846448  +0.73  -3.97    -0.0000          18
iter:  99 11:12:25   -22.711961  +1.61  -4.14c   -0.0000          17
iter: 100 11:12:37   -22.819308  +1.19  -5.12c   -0.0000          20
iter: 101 11:12:48   -22.878591  +0.71  -3.90    -0.0000          20
iter: 102 11:12:59   -22.897773  +0.42  -4.64c   -0.0000          19
iter: 103 11:13:10   -22.916449  -0.22  -4.19c   -0.0000          19
iter: 104 11:13:21   -22.920071  -0.21  -4.66c   -0.0000          18
iter: 105 11:13:32   -22.896757  +0.78  -4.05c   -0.0000          18
iter: 106 11:13:42   -22.916954  +0.46  -4.54c   -0.0000          16
iter: 107 11:13:56   -22.905528  +0.79  -4.39c   -0.0000          25
iter: 108 11:14:13   -22.917505  +0.62  -5.40c   -0.0000          29
iter: 109 11:14:28   -22.934876  -0.32  -3.30    -0.0000          26
iter: 110 11:14:41   -22.937985  -0.90  -3.51    -0.0000          19
iter: 111 11:14:55   -22.916060  +0.51  -4.08c   -0.0000          25
iter: 112 11:15:10   -22.937399  +0.27  -4.50c   -0.0000          24
iter: 113 11:15:22   -22.949108  -0.75  -3.21    -0.0000          20
iter: 114 11:15:32   -22.951569  -0.77  -3.70    -0.0000          18
iter: 115 11:15:40   -22.925377  +0.56  -1.80    -0.0000          10
iter: 116 11:15:46   -24.195898  +1.19  -0.87    -0.0000           1
iter: 117 11:15:58   -22.930031  +0.85  -3.60    +0.0000          10
iter: 118 11:16:02   -22.958614  +0.28  -4.16c   +0.0000           8
iter: 119 11:16:08   -22.952340  +1.35  -2.68    +0.0000          10
iter: 120 11:16:20   -24.296144  +0.07  -2.78    -0.0000          10
iter: 121 11:16:26   -24.295101  +0.44  -4.23c   -0.0000          10
iter: 122 11:16:37   -22.834276  +1.22  -3.65    -0.0000          12
iter: 123 11:16:44   -22.950003  +0.65  -4.07c   -0.0000          12
iter: 124 11:16:49   -22.965399  +0.23  -3.52    -0.0000           6
iter: 125 11:17:03   -22.928446  +0.53  -3.43    -0.0000          22
iter: 126 11:17:07   -22.969098  +0.11  -3.83    -0.0000           6
iter: 127 11:17:49   -22.925975  +0.86  -1.92    -0.0000          70
iter: 128 11:18:05   -22.944563  +0.97  -4.36c   -0.0000          12
iter: 129 11:18:12   -22.982703  -0.07  -4.36c   -0.0000          12
iter: 130 11:18:17   -22.983749  -0.06  -3.19    -0.0000           9
iter: 131 11:18:25   -22.950398  +0.93  -3.51    -0.0000          12
iter: 132 11:18:28   -22.972665  +0.68  -3.95    -0.0000           5
iter: 133 11:18:34   -23.048907  +0.92  -1.85    -0.0000          10
iter: 134 11:18:49   -24.305312  -0.04  -3.54    -0.0000          11
iter: 135 11:18:55   -24.308777  -0.90  -3.58    +0.0000          10
iter: 136 11:19:00   -24.308858c -0.61  -3.75    +0.0000           8
iter: 137 11:19:07   -24.301635  +0.14  -3.50    +0.0000          10
iter: 138 11:19:17   -22.830291  +1.49  -4.25c   +0.0000           9
iter: 139 11:19:24   -22.990256  +0.32  -3.45    +0.0000          10
iter: 140 11:19:31   -22.990813  +0.35  -3.38    +0.0000          11
iter: 141 11:19:39   -23.003347  +0.03  -4.13c   +0.0000          14
iter: 142 11:19:45   -22.990369  +0.47  -4.46c   +0.0000          10
iter: 143 11:19:53   -22.984734  +0.63  -4.58c   +0.0000          14
iter: 144 11:19:57   -23.010480  -0.18  -3.92    +0.0000           7
iter: 145 11:20:04   -23.008211  +0.28  -3.46    +0.0000          11
iter: 146 11:20:10   -22.836307  +1.59  -3.70    +0.0000           8
iter: 147 11:20:16   -22.790118  +1.71  -3.96    +0.0000          10
iter: 148 11:20:25   -20.924896  +2.65  -4.81c   -0.0000          10
iter: 149 11:20:31   -21.354244  +2.53  -4.59c   -0.0000          10
iter: 150 11:20:47   -22.742484  +1.28  -3.36    -0.0000          28
iter: 151 11:20:53   -22.858452  +1.20  -1.85    -0.0000          10
iter: 152 11:21:04   -24.297766  -0.04  -3.47    -0.0000           9
iter: 153 11:21:09   -24.303024  +0.15  -3.42    -0.0000           8
iter: 154 11:21:14   -24.304790  +0.25  -3.37    +0.0000           8
iter: 155 11:21:19   -24.313677  -0.83  -3.19    +0.0000           9
iter: 156 11:21:25   -24.312318  -0.68  -1.79    +0.0000          10
iter: 157 11:21:36   -22.961856  +1.31  -1.76    -0.0000          10
iter: 158 11:21:43   -24.027010  +1.78  -0.89    +0.0000           1
iter: 159 11:21:53   -22.671829  +1.56  -3.27    +0.0000          10
iter: 160 11:22:01   -21.847983  +2.38  -0.85    +0.0000           1
iter: 161 11:22:13   -24.309400  -0.21  -1.78    -0.0000          10
iter: 162 11:22:23   -22.560674  +1.77  -4.69c   -0.0000          10
iter: 163 11:22:29   -22.813477  +0.20  -3.89    +0.0000          10
iter: 164 11:22:35   -22.810299  +0.64  -4.42c   +0.0000          10
iter: 165 11:22:40   -22.658781  +1.63  -3.99    +0.0000           9
iter: 166 11:22:48   -22.770824  +1.26  -4.58c   +0.0000          11
iter: 167 11:22:55   -22.762145  +1.20  -4.10c   +0.0000          11
iter: 168 11:23:04   -22.876676  +0.44  -4.08c   -0.0000          15
iter: 169 11:24:00   -22.883440  +0.92  -2.53    +0.0000         101
iter: 170 11:25:06   -22.917487  +0.43  -4.25c   -0.0000          13
iter: 171 11:25:12   -22.906189  +0.61  -1.85    -0.0000          10
iter: 172 11:25:24   -22.900165  +0.46  -4.18c   +0.0000           7
iter: 173 11:25:28   -22.919062  -0.44  -4.17c   +0.0000           6
iter: 174 11:25:31   -22.914097  +0.22  -4.38c   +0.0000           6
iter: 175 11:25:35   -22.891932  +0.71  -4.15c   +0.0000           6
iter: 176 11:25:41   -22.845143  +1.17  -1.87    +0.0000          10
iter: 177 11:25:48   -22.792386  +1.72  -0.92    +0.0000           1
iter: 178 11:25:54   -22.949696  +1.39  -0.92    -0.0000           1
iter: 179 11:26:07   -22.948595  +0.01  -3.36    -0.0000          11
iter: 180 11:26:14   -22.938053  +0.56  -4.23c   -0.0000          11
iter: 181 11:26:19   -22.945392  -0.32  -4.53c   -0.0000           9
iter: 182 11:26:24   -22.971049  -0.92  -4.03c   -0.0000           8
iter: 183 11:26:30   -22.101044  +1.30  -3.51    -0.0000          10
iter: 184 11:26:39   -19.146347  +2.95  -4.42c   +0.0000           9
iter: 185 11:26:45   -19.843718  +2.86  -4.67c   +0.0000           9
iter: 186 11:26:56   -22.570821  +1.79  -2.56    +0.0000          20
iter: 187 11:27:07   -22.832967  +0.44  -3.97    +0.0000          18
iter: 188 11:27:17   -22.794478  +1.42  -4.84c   +0.0000          18
iter: 189 11:27:23   -22.968102  +0.76  -2.39    +0.0000          10
iter: 190 11:27:34   -22.641796  +1.74  -3.51    -0.0000           9
iter: 191 11:27:39   -22.895688  -0.36  -4.15c   -0.0000           9
iter: 192 11:27:43   -22.897789  -0.15  -3.96    -0.0000           6
iter: 193 11:27:49   -22.890263  +0.56  -4.25c   -0.0000           9
iter: 194 11:27:56   -22.834023  +1.37  -4.02c   -0.0000          12
iter: 195 11:28:03   -22.920094  +0.13  -3.11    -0.0000          12
iter: 196 11:28:09   -22.925207  -0.04  -4.37c   -0.0000          10
iter: 197 11:28:14   -22.912525  +0.54  -3.43    -0.0000           9
iter: 198 11:28:20   -22.926087  +0.15  -4.15c   -0.0000          10
iter: 199 11:28:27   -22.930567  +0.34  -3.93    -0.0000          12
iter: 200 11:28:36   -22.958274  +0.63  -4.26c   -0.0000          13
iter: 201 11:28:42   -22.881046  +1.45  -3.00    -0.0000          10
iter: 202 11:28:53   -22.946400  +1.38  -2.59    +0.0000          10
iter: 203 11:29:05   -22.899589  +0.94  -4.09c   -0.0000           8
iter: 204 11:29:09   -22.933100  +0.02  -3.71    -0.0000           6
iter: 205 11:29:13   -22.935970  -0.06  -2.36    -0.0000           5
iter: 206 11:29:16   -22.929104  +0.57  -3.60    +0.0000           6
iter: 207 11:29:22   -22.902778  +1.05  -3.70    +0.0000          10
iter: 208 11:29:28   -22.934723  +0.48  -3.76    +0.0000           9
iter: 209 11:29:33   -22.937019  +0.43  -4.37c   -0.0000           9
iter: 210 11:29:37   -22.944621  -0.38  -2.69    +0.0000           6
iter: 211 11:29:41   -22.944031  -0.16  -4.37c   -0.0000           7
iter: 212 11:29:46   -22.943511c +0.11  -4.82c   +0.0000           7
iter: 213 11:29:50   -22.944113c +0.09  -4.40c   +0.0000           7
iter: 214 11:29:55   -22.816515  +1.54  -4.69c   +0.0000           8
iter: 215 11:30:01   -22.945066  +0.12  -3.89    +0.0000           7
iter: 216 11:30:05   -22.950583  -0.83  -3.63    +0.0000           5
iter: 217 11:30:08   -22.946616c +0.22  -2.59    +0.0000           5
iter: 218 11:30:13   -22.941177  +0.52  -4.63c   +0.0000           7
iter: 219 11:30:18   -22.905657  +1.14  -4.51c   +0.0000           9
iter: 220 11:30:35   -22.920277  +1.48  -1.83    +0.0000          30
iter: 221 11:30:46   -22.945192  +0.69  -3.54    +0.0000           9
iter: 222 11:30:52   -22.934986  +1.12  -4.49c   +0.0000           9
iter: 223 11:30:59   -23.011206  +0.26  -3.31    +0.0000          10
iter: 224 11:31:09   -24.305544  -0.65  -3.85    +0.0000           9
iter: 225 11:31:15   -24.310433  -0.36  -2.58    +0.0000           9
iter: 226 11:31:21   -24.303530  +0.28  -4.24c   +0.0000          10
iter: 227 11:31:30   -23.025074  -0.11  -3.53    -0.0000           8
iter: 228 11:31:36   -23.005794  +0.95  -3.67    +0.0000           9
iter: 229 11:31:43   -23.031811  +0.87  -2.50    +0.0000          10
iter: 230 11:31:53   -24.304112  -0.57  -3.84    +0.0000           7
iter: 231 11:31:58   -24.278450  +0.91  -2.95    +0.0000           8
iter: 232 11:32:02   -24.307155  +0.33  -3.11    +0.0000           6
iter: 233 11:32:08   -24.310417  -0.03  -5.16c   +0.0000          10
iter: 234 11:32:18   -22.869237  +1.54  -3.38    +0.0000          10
iter: 235 11:32:29   -24.315660  -0.69  -2.74    +0.0000          10
iter: 236 11:32:40   -22.991449  +0.84  -2.44    +0.0000          10
iter: 237 11:32:47   -23.005899  +0.51  -0.90    +0.0000           1
iter: 238 11:33:00   -24.315940  -0.87  -3.03    -0.0000          10
iter: 239 11:33:10   -24.315735  -0.45  -4.00c   -0.0000          16
iter: 240 11:33:15   -24.301614  +0.60  -3.14    -0.0000           8
iter: 241 11:33:20   -24.318425  -1.04  -3.28    +0.0000           7
iter: 242 11:33:31   -24.318209  -0.16  -1.81    +0.0000          20
iter: 243 11:33:43   -23.007252  +0.28  -3.68    +0.0000          12
iter: 244 11:33:49   -23.010180  +0.68  -3.22    +0.0000          10
iter: 245 11:34:04   -23.008938c +0.69  -4.32c   +0.0000          23
iter: 246 11:35:04   -23.037820  -0.35  -1.80    +0.0000         101
iter: 247 11:35:29   -22.959457  +1.17  -3.01    +0.0000          40
iter: 248 11:35:41   -24.307795  -0.54  -3.18    +0.0000          10
iter: 249 11:36:10   -22.847948  +1.77  -0.95    +0.0000           1
iter: 250 11:36:22   -24.313137  -0.74  -2.07    -0.0000          10
iter: 251 11:36:31   -23.008281  +1.19  -4.15c   -0.0000           9
iter: 252 11:37:31   -23.070816  +0.19  -1.86    -0.0000         101
iter: 253 11:39:33   -23.080477  -0.82  -1.81    +0.0000         101
iter: 254 11:39:38   -23.078286  +0.47  -1.80    +0.0000          10
iter: 255 11:39:49   -24.314248  -0.72  -4.06c   +0.0000           9
iter: 256 11:39:53   -24.319053  -1.47  -3.71    +0.0000           6
iter: 257 11:39:57   -24.318442c -0.06  -3.08    +0.0000           7
iter: 258 11:40:03   -24.297778  +0.69  -1.80    +0.0000          10
iter: 259 11:40:14   -22.973307  +0.95  -2.93    -0.0000          10
iter: 260 11:40:21   -23.023630  +1.30  -0.94    -0.0000           1
iter: 261 11:40:30   -24.321678  -0.11  -4.00    +0.0000           8
iter: 262 11:40:36   -24.293154  +0.70  -2.63    +0.0000          10
iter: 263 11:40:43   -22.667261  +1.99  -0.94    -0.0000           1
iter: 264 11:40:53   -24.323707  -0.71  -3.43    +0.0000           8
iter: 265 11:41:00   -24.313049  +0.32  -1.80    +0.0000          10
iter: 266 11:41:10   -22.941664  +1.44  -3.01    -0.0000          10
iter: 267 11:41:19   -24.325592  -0.72  -4.25c   -0.0000           7
iter: 268 11:41:53   -24.300690  +0.69  -1.81    -0.0000          60
iter: 269 11:42:00   -23.913985  +1.98  -0.90    +0.0000           1
iter: 270 11:42:06   -22.706557  +2.56  -0.87    -0.0000           1
iter: 271 11:43:13   -23.266832  +1.32  -1.96    -0.0000         101
iter: 272 11:43:23    -0.678317  +3.69  -5.25c   +0.0000          16
iter: 273 11:43:29   -23.178595  +1.11  -3.92    -0.0000          10
iter: 274 11:43:55   -23.745857  +1.41  -4.01c   -0.0000          43
iter: 275 11:44:21   -24.216660  -0.02  -3.75    -0.0000          46
iter: 276 11:44:27   -24.259552  +0.51  -1.79    -0.0000          10
iter: 277 11:44:36   -21.422101  +2.62  -4.53c   -0.0000           9
iter: 278 11:44:41   -22.267448  +2.31  -4.58c   -0.0000           8
iter: 279 11:44:53   -23.019807  +0.94  -1.89    -0.0000          20
iter: 280 11:46:03   -23.089587  +0.37  -3.64    -0.0000          20
iter: 281 11:46:10   -23.071983  +1.19  -0.96    +0.0000           1
iter: 282 11:46:17   -23.099384  +0.79  -0.91    -0.0000           1
iter: 283 11:46:23   -23.033707  +1.50  -0.97    +0.0000           1
iter: 284 11:46:30   -24.229416  +1.29  -0.90    -0.0000           1
iter: 285 11:46:40   -22.980410  +1.17  -2.38    -0.0000          10
iter: 286 11:46:47   -22.960256  +1.52  -0.91    -0.0000           1
iter: 287 11:46:54   -24.262914  +0.96  -0.92    -0.0000           1
iter: 288 11:47:13   -24.245527  +1.11  -0.90    +0.0000           1
iter: 289 11:48:58   -23.099255  +0.09  -2.16    +0.0000          80
iter: 290 11:50:00   -24.213046  +1.37  -0.92    +0.0000           1
iter: 291 11:50:06   -22.754496  +1.93  -0.95    +0.0000           1
iter: 292 11:50:17   -24.327405  -0.86  -1.80    -0.0000          10
iter: 293 11:51:17   -23.035815  +0.56  -0.90    +0.0000           1
iter: 294 11:51:25   -23.086202  +0.64  -0.91    -0.0000           1
iter: 295 11:51:36   -24.324390  +0.07  -1.85    -0.0000          10
iter: 296 11:51:51   -23.107172  -0.50  -3.30    +0.0000           8
iter: 297 11:52:01   -23.116120  -0.36  -4.79c   +0.0000          14
iter: 298 11:52:07   -23.115519  +0.59  -2.50    +0.0000          10
iter: 299 11:52:13   -23.074710  +1.18  -0.94    +0.0000           1
iter: 300 11:52:21   -23.034235  +1.45  -0.96    -0.0000           1
iter: 301 11:52:34   -23.178586  +0.99  -0.92    -0.0000           1
iter: 302 11:52:41   -23.023681  +1.33  -0.92    +0.0000           1
iter: 303 11:52:53   -24.329519  -1.03  -3.65    +0.0000           7
iter: 304 11:53:50   -24.338556  -0.46  -1.82    -0.0000         101
iter: 305 11:54:02   -23.044008  +0.81  -2.69    +0.0000          10
iter: 306 11:54:09   -23.130698  +0.33  -0.95    -0.0000           1
iter: 307 11:54:18   -24.331546  -0.57  -2.68    -0.0000           9
iter: 308 11:54:25   -24.334034  -0.56  -2.59    +0.0000          10
iter: 309 11:54:42   -23.134181  -0.60  -4.87c   +0.0000          11
iter: 310 11:54:53   -23.137987  -0.06  -3.68    +0.0000          18
iter: 311 11:54:58   -23.150409  -0.10  -4.03c   +0.0000           9
iter: 312 11:55:04   -23.148021  +0.66  -1.82    +0.0000          10
iter: 313 11:55:11   -23.170722  +0.75  -0.97    +0.0000           1
iter: 314 11:55:57   -24.313971  -0.26  -1.72    +0.0000          70
iter: 315 11:56:08   -23.070353  +0.57  -2.78    +0.0000          10
iter: 316 11:56:19   -23.182967  -0.80  -3.63    -0.0000           8
iter: 317 11:56:42   -23.179565  -0.20  -1.91    -0.0000          40
iter: 318 11:56:54   -24.323649  -0.87  -4.44c   -0.0000           7
iter: 319 11:57:00   -24.327768  +0.56  -1.81    -0.0000          10
iter: 320 11:57:12   -24.299926  +0.84  -0.93    -0.0000           1
iter: 321 11:57:24   -24.249764  +1.26  -0.94    +0.0000           1
iter: 322 11:57:36   -24.160574  +1.57  -0.93    -0.0000           1
iter: 323 11:57:56   -24.235866  +1.25  -0.93    +0.0000           1
iter: 324 11:58:02   -24.297834  +0.67  -0.93    -0.0000           1
iter: 325 11:58:20   -24.249750  +1.20  -0.93    -0.0000           1
iter: 326 11:58:56   -24.091832  +1.69  -0.90    -0.0000           1
iter: 327 11:59:03   -23.937771  +1.93  -0.92    -0.0000           1
iter: 328 11:59:09   -24.131587  +1.57  -0.92    +0.0000           1
iter: 329 11:59:16   -23.954194  +1.90  -0.92    +0.0000           1
iter: 330 11:59:23   -23.672194  +2.16  -0.92    -0.0000           1
iter: 331 11:59:30   -24.030286  +1.69  -0.93    +0.0000           1
iter: 332 12:00:06   -23.725985  +2.09  -0.92    +0.0000           1
iter: 333 12:00:13   -23.465677  +2.23  -0.94    -0.0000           1
iter: 334 12:00:19   -23.860528  -0.00  -0.96    +0.0000           1
iter: 335 12:00:31   -24.315080  -0.08  -1.81    -0.0000          10
iter: 336 12:00:48   -23.117898  +0.83  -4.63c   +0.0000          20
iter: 337 12:00:55   -23.174006  +0.44  -3.15    +0.0000          11
iter: 338 12:01:25   -23.165243  +0.30  -2.16    +0.0000          50
iter: 339 12:02:31   -24.326293  -0.66  -1.80    -0.0000         101
iter: 340 12:03:27   -24.337454  -0.06  -1.80    +0.0000         101
iter: 341 12:05:05   -24.327694  -0.25  -1.82    -0.0000          60
iter: 342 12:05:28   -23.180526  -0.39  -4.63c   +0.0000           8
iter: 343 12:05:34   -23.190095  -0.19  -1.85    -0.0000          10
iter: 344 12:05:41   -23.202315  -0.52  -0.94    -0.0000           1
iter: 345 12:07:41   -24.335184  -1.47  -1.80    -0.0000         101
iter: 346 12:08:40   -24.335328  +0.44  -2.79    -0.0000         101
iter: 347 12:08:50   -23.206255  -0.40  -3.69    -0.0000           9
iter: 348 12:09:30   -23.188750  +0.68  -1.87    -0.0000          70
iter: 349 12:09:37   -23.197665  +1.24  -0.91    +0.0000           1
iter: 350 12:10:47   -24.333013  -0.18  -2.26    +0.0000         101
iter: 351 12:11:46   -24.335981  +0.01  -1.82    +0.0000         101
iter: 352 12:12:50   -23.216521  +0.56  -1.80    -0.0000         101
iter: 353 12:13:02   -23.216778  +0.59  -1.80    -0.0000          20
iter: 354 12:13:14   -24.341269  -0.77  -1.81    -0.0000          10
iter: 355 12:15:11   -23.239994  +0.54  -1.82    +0.0000         100
iter: 356 12:15:18   -23.257657  -0.20  -0.91    -0.0000           1
iter: 357 12:16:23   -24.341517  -1.36  -1.82    +0.0000         101
iter: 358 12:17:22   -24.347138  -0.60  -1.92    +0.0000         101
iter: 359 12:18:09   -23.951459  +1.78  -0.89    -0.0000           1
iter: 360 12:18:50   -24.254798  +1.00  -0.95    -0.0000           1
iter: 361 12:20:24   -23.233775  -0.33  -1.81    +0.0000          60
iter: 362 12:20:31   -23.176372  +1.24  -0.96    -0.0000           1
iter: 363 12:20:38   -23.211668  +0.68  -0.95    -0.0000           1
iter: 364 12:20:45   -23.187319  +1.13  -0.95    -0.0000           1
iter: 365 12:20:52   -23.209006  +0.65  -0.93    +0.0000           1
iter: 366 12:20:58   -23.185461  +1.05  -0.93    -0.0000           1
iter: 367 12:21:05   -23.207040  +0.79  -0.95    +0.0000           1
iter: 368 12:21:11   -23.197129  +0.83  -0.93    +0.0000           1
iter: 369 12:21:18   -23.129393  +1.44  -0.96    -0.0000           1
iter: 370 12:22:15   -23.139396  +1.05  -0.93    +0.0000           1
iter: 371 12:22:26   -24.334053  -0.00  -1.80    -0.0000          10
iter: 372 12:22:33   -23.146041  +1.32  -0.92    +0.0000           1
iter: 373 12:22:40   -23.194188  +0.95  -0.92    +0.0000           1
iter: 374 12:22:49   -24.341546  -0.61  -3.19    -0.0000           7
iter: 375 12:22:54   -24.343130  +0.04  -3.37    -0.0000           8
iter: 376 12:23:06   -24.340001c -0.05  -1.81    -0.0000          20
iter: 377 12:23:12   -24.236714  +1.30  -0.93    -0.0000           1
iter: 378 12:23:19   -24.318761  +0.09  -0.94    -0.0000           1
iter: 379 12:23:25   -24.194733  +1.45  -0.92    -0.0000           1
iter: 380 12:23:32   -24.274234  +0.13  -0.91    -0.0000           1
iter: 381 12:23:39   -24.190324  +1.45  -0.92    -0.0000           1
iter: 382 12:23:46   -23.854393  +2.01  -0.91    +0.0000           1
iter: 383 12:23:56   -24.238952  +1.26  -2.27    -0.0000          10
iter: 384 12:24:02   -24.086780  +1.76  -0.94    +0.0000           1
iter: 385 12:24:15   -23.195649  +0.54  -4.70c   +0.0000           9
iter: 386 12:24:20   -23.153924  +1.02  -4.90c   +0.0000           7
iter: 387 12:24:29   -23.113885  +1.21  -4.23c   +0.0000          16
iter: 388 12:25:28   -23.212778  -0.60  -1.80    +0.0000         101
iter: 389 12:25:33   -23.157957  +1.12  -4.54c   +0.0000           7
iter: 390 12:25:38   -23.170210  +1.22  -4.42c   +0.0000           8
iter: 391 12:26:36   -23.247834  +0.22  -1.81    +0.0000         101
iter: 392 12:26:42   -23.223370  +0.72  -1.81    +0.0000          10
iter: 393 12:26:51   -24.322700  +0.16  -4.26c   +0.0000           7
iter: 394 12:26:57   -24.266016  +1.10  -4.95c   +0.0000          11
iter: 395 12:27:03   -24.336044  +0.16  -3.84    -0.0000           9
iter: 396 12:27:10   -24.130344  +1.47  -4.86c   -0.0000          12
iter: 397 12:27:15   -24.338176  +0.00  -3.29    -0.0000           8
iter: 398 12:27:38   -24.388486  +0.15  -2.00    +0.0000          40
iter: 399 12:28:29   -23.321186  +0.73  -0.98    -0.0000           1
iter: 400 12:28:37   -24.304136  +0.53  -0.95    -0.0000           1
iter: 401 12:28:44   -24.287179  +0.94  -0.96    -0.0000           1
iter: 402 12:29:13   -24.309588  +0.34  -0.96    +0.0000           1
iter: 403 12:29:20   -24.331178  -0.35  -0.95    +0.0000           1
iter: 404 12:29:26   -24.326324  +0.15  -0.95    +0.0000           1
iter: 405 12:29:36   -24.348842  -0.61  -3.94    -0.0000          10
iter: 406 12:30:38   -24.372113  +0.70  -2.52    -0.0000         101
iter: 407 12:31:35   -24.267275  +1.30  -0.90    -0.0000           1
iter: 408 12:31:42   -24.217115  +1.47  -0.94    -0.0000           1
iter: 409 12:31:48   -24.177311  +1.59  -0.94    +0.0000           1
iter: 410 12:32:51   -24.320831  +0.71  -1.79    +0.0000         101
iter: 411 12:32:55   -24.346433  -0.32  -3.97    +0.0000           7
iter: 412 12:33:01   -22.407165  +2.42  -1.79    +0.0000          10
iter: 413 12:33:10   -21.873280  +2.49  -3.39    +0.0000          10
iter: 414 12:33:20   -23.985069  +1.94  -1.90    -0.0000          10
iter: 415 12:33:33   -24.317170  +0.57  -3.98    +0.0000          12
iter: 416 12:33:39   -24.347522  -0.25  -3.95    +0.0000           9
iter: 417 12:33:45   -24.248289  +0.40  -2.90    +0.0000          10
iter: 418 12:34:49   -23.359896  +0.92  -2.24    -0.0000         101
iter: 419 12:35:08   -23.824950  +0.80  -4.39c   -0.0000          32
iter: 420 12:35:17   -23.982540  +0.25  -4.20c   -0.0000          15
iter: 421 12:35:23   -24.062436  +0.32  -2.01    -0.0000          10
iter: 422 12:35:34   -24.327116  +0.27  -3.55    -0.0000           9
iter: 423 12:35:41   -24.352160  +0.26  -1.77    -0.0000          10
iter: 424 12:35:51   -22.764102  +1.87  -3.81    +0.0000          10
iter: 425 12:35:57   -22.719601  +1.94  -0.89    -0.0000           1
iter: 426 12:36:04   -22.688403  +1.98  -0.89    -0.0000           1
iter: 427 12:36:13   -24.358382  -0.76  -4.08c   +0.0000           8
iter: 428 12:36:19   -24.244691  +1.30  -3.68    +0.0000          10
iter: 429 12:36:29   -22.997031  +1.33  -4.29c   -0.0000           8
iter: 430 12:36:33   -23.067544  +1.06  -4.05c   -0.0000           7
iter: 431 12:36:40   -23.164173  +0.73  -2.60    -0.0000          10
iter: 432 12:36:46   -23.091032  +1.75  -0.94    -0.0000           1
iter: 433 12:37:53   -24.354349  -0.13  -2.09    -0.0000         101
iter: 434 12:38:54   -24.357773  +0.04  -1.77    -0.0000         101
iter: 435 12:39:05   -23.296664  +0.70  -1.77    -0.0000          10
iter: 436 12:39:16   -24.365789  -0.53  -1.78    -0.0000          10
iter: 437 12:39:22   -24.267891  +1.32  -0.89    +0.0000           1
iter: 438 12:39:34   -23.178053  +0.58  -4.61c   +0.0000           9
iter: 439 12:39:38   -23.146080  +1.12  -3.93    +0.0000           7
iter: 440 12:39:44   -23.195943  +1.08  -1.82    +0.0000          10
iter: 441 12:39:51   -23.242054  +0.72  -0.91    -0.0000           1
iter: 442 12:39:58   -23.271281  +0.14  -0.92    +0.0000           1
iter: 443 12:41:03   -24.362562  -0.52  -1.79    +0.0000         101
iter: 444 12:42:01   -24.369010  -1.02  -1.99    -0.0000         101
iter: 445 12:43:04   -23.270542  +0.21  -1.81    -0.0000         101
iter: 446 12:43:10   -23.278590  +0.93  -3.81    +0.0000          10
iter: 447 12:44:09   -23.313573  +0.52  -1.84    -0.0000         101
iter: 448 12:44:54   -23.306401  +1.16  -1.87    -0.0000          80
iter: 449 12:45:01   -24.283139  +1.15  -0.93    +0.0000           1
iter: 450 12:45:27   -24.275361  +0.88  -0.95    +0.0000           1
iter: 451 12:45:44   -24.202837  +1.51  -0.96    +0.0000           1
iter: 452 12:47:21   -23.337441  +0.71  -1.84    -0.0000          70
iter: 453 12:47:30   -24.100040  +0.47  -3.67    +0.0000           7
iter: 454 12:47:36   -24.127069  +0.87  -2.55    +0.0000          10
iter: 455 12:47:46   -24.341932  +0.16  -3.52    +0.0000           9
iter: 456 12:47:52   -24.352726  +0.57  -1.80    +0.0000          10
iter: 457 12:48:21   -24.333720  +0.70  -0.91    -0.0000           1
iter: 458 12:50:19   -23.357400  -0.16  -2.17    -0.0000         101
iter: 459 12:51:16   -23.583042  +0.30  -2.02    -0.0000         101
iter: 460 12:51:28   -24.367694  -0.56  -1.79    +0.0000          10
iter: 461 12:51:36   -24.162819  +0.11  -4.18c   -0.0000           8
iter: 462 12:51:40   -24.151046  +0.93  -3.69    -0.0000           6
iter: 463 12:51:45   -24.155119  +1.19  -2.89    -0.0000           8
iter: 464 12:51:52   -23.974330  +1.53  -4.11c   -0.0000          12
iter: 465 12:52:00   -24.173911  +0.64  -4.50c   -0.0000          13
iter: 466 12:52:06   -24.090056  +0.97  -2.21    -0.0000          10
iter: 467 12:52:16   -23.064615  +1.75  -2.71    +0.0000          10
iter: 468 12:52:22   -24.159594  +1.36  -0.94    -0.0000           1
iter: 469 12:52:34   -24.266446  +0.34  -3.91    +0.0000          10
iter: 470 12:53:14   -24.278997  +0.64  -1.87    +0.0000          70
iter: 471 12:53:26   -24.287529  -0.63  -3.91    -0.0000           8
iter: 472 12:53:31   -24.275256  -0.67  -3.85    -0.0000           9
iter: 473 12:53:43   -24.299577  -0.86  -1.87    -0.0000          20
iter: 474 12:53:54   -24.293059  -1.88  -3.13    +0.0000           7
iter: 475 12:54:01   -24.291769  -0.42  -3.37    +0.0000          10
iter: 476 12:54:49   -24.279169  +0.41  -1.92    -0.0000          80
iter: 477 12:55:01   -24.271731  +0.97  -0.91    -0.0000           1
iter: 478 12:55:14   -24.282301  +0.49  -4.21c   +0.0000           9
iter: 479 12:55:20   -24.295336  -0.32  -4.66c   +0.0000           9
iter: 480 12:55:25   -24.298173  -1.17  -3.63    -0.0000           8
iter: 481 12:55:30   -24.297794c -0.59  -3.52    -0.0000           8
iter: 482 12:55:36   -24.297811c -0.58  -4.08c   -0.0000          10
iter: 483 12:55:41   -24.299692c -0.89  -3.47    -0.0000           8
iter: 484 12:55:47   -24.299510c -0.53  -3.38    -0.0000          10
iter: 485 12:55:52   -24.287075  +0.46  -3.24    -0.0000           8
iter: 486 12:55:56   -24.302472  -1.17  -2.83    -0.0000           8
iter: 487 12:56:02   -24.299575  -0.34  -2.54    -0.0000          10
iter: 488 12:56:06   -24.302644c -1.51  -3.44    -0.0000           6
iter: 489 12:56:11   -24.302761c -1.46  -3.55    -0.0000           8
iter: 490 12:56:16   -24.302915c -3.15  -3.23    -0.0000           8
iter: 491 12:56:18   -24.302939c -3.10  -3.94    -0.0000           2
iter: 492 12:56:23   -24.302454c -1.01  -2.56    -0.0000           9
iter: 493 12:56:28   -24.302802c -1.28  -2.82    -0.0000           8
iter: 494 12:56:33   -24.302999c -2.02  -3.21    -0.0000           9
iter: 495 12:56:35   -24.303054c -3.33  -4.15c   -0.0000           3
iter: 496 12:56:38   -24.303048c -2.49  -4.12c   -0.0000           4
iter: 497 12:56:43   -24.300485c -0.27  -3.54    -0.0000           9
iter: 498 12:56:50   -24.303043c -2.19  -2.94    -0.0000          11
iter: 499 12:56:52   -24.303077c -3.14  -4.17c   -0.0000           2
iter: 500 12:56:53   -24.303088c -4.01  -4.03c   -0.0000           2
iter: 501 12:56:55   -24.302930c -1.53  -3.73    -0.0000           2
iter: 502 12:57:00   -24.303011c -1.69  -3.02    +0.0000           8
iter: 503 12:57:04   -24.303081c -2.26  -3.41    +0.0000           7
iter: 504 12:57:09   -24.303095c -3.67  -3.34    +0.0000           7
iter: 505 12:57:10   -24.303098c -3.96  -4.58c   +0.0000           1
iter: 506 12:57:13   -24.302865c -1.34  -4.06c   +0.0000           5
iter: 507 12:57:18   -24.302969c -1.90  -2.82    +0.0000           8
iter: 508 12:57:23   -24.251485  +0.84  -4.32c   +0.0000           8
iter: 509 12:57:28   -24.302475  -0.93  -3.08    +0.0000           8
iter: 510 12:57:32   -24.302623  -1.03  -3.35    +0.0000           6
iter: 511 12:57:37   -24.303064c -2.49  -3.16    +0.0000           8
iter: 512 12:57:39   -24.303047c -1.82  -3.60    +0.0000           4
iter: 513 12:57:44   -24.302639c -1.73  -3.76    +0.0000           8
iter: 514 12:57:49   -24.303076c -2.98  -3.95    +0.0000           8
iter: 515 12:57:52   -24.303096c -3.76  -2.98    +0.0000           5
iter: 516 12:57:55   -24.303101c -3.63  -3.72    +0.0000           4
iter: 517 12:58:00   -24.303057c -2.25  -3.56    +0.0000           8
iter: 518 12:58:04   -24.303098c -3.63  -3.95    +0.0000           7
iter: 519 12:58:05   -24.303102c -3.86  -4.63c   +0.0000           1
iter: 520 12:58:10   -24.302977c -2.31  -3.52    +0.0000           7
iter: 521 12:58:14   -24.303100c -4.23  -3.96    +0.0000           6
iter: 522 12:58:16   -24.303102c -4.47  -4.62c   +0.0000           1
iter: 523 12:58:20   -24.303016c -2.30  -2.72    +0.0000           8
iter: 524 12:58:25   -24.303099c -3.65  -3.32    +0.0000           7
iter: 525 12:58:27   -24.303103c -3.87  -4.25c   +0.0000           2
iter: 526 12:58:32   -24.302963c -1.87  -3.70    +0.0000           8
iter: 527 12:58:38   -24.303099c -3.63  -4.37c   -0.0000           8
iter: 528 12:58:39   -24.303104c -3.71  -4.55c   +0.0000           1
iter: 529 12:58:45   -24.302737c -1.52  -3.63    -0.0000          10
iter: 530 12:58:49   -24.303097c -3.38  -3.73    +0.0000           8
iter: 531 12:58:55   -24.303100c -3.87  -4.15c   +0.0000           7
iter: 532 12:58:56   -24.303103c -3.88  -4.42c   -0.0000           2
iter: 533 12:59:02   -24.302774c -1.43  -3.51    -0.0000           9
iter: 534 12:59:07   -24.303100c -3.74  -4.17c   -0.0000           8
iter: 535 12:59:08   -24.303104c -3.66  -4.31c   -0.0000           2
iter: 536 12:59:14   -24.302623c -1.01  -3.51    -0.0000           9
iter: 537 12:59:19   -24.303099c -3.25  -4.02c   -0.0000           9
iter: 538 12:59:20   -24.303106c -3.62  -4.49c   -0.0000           1
iter: 539 12:59:26   -24.302353c -1.34  -3.07    -0.0000          10
iter: 540 12:59:30   -24.303072c -2.37  -2.94    -0.0000           7
iter: 541 12:59:37   -24.302247c -0.78  -2.83    -0.0000          11
iter: 542 12:59:42   -24.303099c -3.29  -3.80    -0.0000           9
iter: 543 12:59:43   -24.303105c -3.92  -4.54c   -0.0000           1
iter: 544 12:59:48   -24.302781c -1.92  -3.44    -0.0000           8
iter: 545 12:59:54   -24.303092c -2.93  -4.10c   -0.0000           8
iter: 546 12:59:58   -24.303047c -1.96  -3.05    -0.0000           7
iter: 547 13:00:03   -24.303102c -5.15  -3.46    -0.0000           8
iter: 548 13:00:05   -24.303102c -5.23  -5.28c   -0.0000           1
iter: 549 13:00:10   -24.303037c -2.00  -3.69    -0.0000           7
iter: 550 13:00:14   -24.303102c -4.55  -2.79    -0.0000           7
iter: 551 13:00:15   -24.303102c -4.96  -5.31c   -0.0000           1
iter: 552 13:00:19   -24.303080c -2.97  -3.12    -0.0000           6
iter: 553 13:00:23   -24.303102c -4.67  -3.30    -0.0000           6
iter: 554 13:00:25   -24.303103c -4.46  -4.32c   -0.0000           2
iter: 555 13:00:29   -24.303001c -1.76  -3.72    -0.0000           7
iter: 556 13:00:34   -24.303102c -4.36  -4.06c   -0.0000           8
iter: 557 13:00:35   -24.303103c -4.31  -4.96c   -0.0000           1
iter: 558 13:00:40   -24.302931c -1.66  -2.94    -0.0000           8
iter: 559 13:00:44   -24.303102c -4.22  -2.97    -0.0000           7
iter: 560 13:00:46   -24.303103c -4.31  -4.47c   -0.0000           2
iter: 561 13:00:51   -24.302991c -1.91  -3.16    -0.0000           8
iter: 562 13:00:56   -24.303102c -4.07  -3.96    -0.0000           8
iter: 563 13:00:57   -24.303103c -4.17  -4.80c   -0.0000           1
iter: 564 13:01:02   -24.302895c -1.88  -2.56    -0.0000           8
iter: 565 13:01:06   -24.303101c -3.95  -2.92    -0.0000           7
iter: 566 13:01:10   -24.303102c -4.87  -3.62    -0.0000           7
iter: 567 13:01:12   -24.303103c -4.71  -4.69c   -0.0000           2
iter: 568 13:01:17   -24.302973c -1.70  -3.58    -0.0000           8
iter: 569 13:01:20   -24.303102c -4.56  -2.61    -0.0000           6
iter: 570 13:01:21   -24.303103c -4.24  -4.90c   -0.0000           1
iter: 571 13:01:27   -24.302775c -1.19  -3.71    -0.0000           9
iter: 572 13:01:32   -24.303102c -4.06  -2.55    -0.0000           9
iter: 573 13:01:34   -24.303103c -4.30  -4.62c   -0.0000           2
iter: 574 13:01:39   -24.303024c -2.63  -3.27    -0.0000           8
iter: 575 13:01:43   -24.303101c -3.64  -3.39    -0.0000           7
iter: 576 13:01:47   -24.303096c -2.80  -2.97    -0.0000           6
iter: 577 13:01:48   -24.303108c -3.16  -4.10c   -0.0000           2
iter: 578 13:01:53   -24.302309c -1.23  -2.71    -0.0000           8
iter: 579 13:01:56   -24.303025c -1.86  -4.18c   -0.0000           5
iter: 580 13:02:03   -24.296297  -0.55  -3.38    -0.0000          12
iter: 581 13:02:10   -24.302538  -1.22  -4.17c   -0.0000          11
iter: 582 13:02:17   -24.295758  -0.33  -3.79    -0.0000          11
iter: 583 13:02:22   -24.302852  -2.22  -4.14c   -0.0000           9
iter: 584 13:02:28   -24.302691  -1.25  -4.30c   -0.0000           9
iter: 585 13:02:31   -24.303016c -1.71  -4.19c   -0.0000           5
iter: 586 13:02:36   -24.302076c -1.21  -3.66    -0.0000           8
iter: 587 13:02:40   -24.303050c -3.02  -3.32    -0.0000           7
iter: 588 13:02:44   -24.302966c -2.29  -3.58    -0.0000           7
iter: 589 13:02:47   -24.303097c -4.77  -3.52    -0.0000           5
iter: 590 13:02:48   -24.303099c -4.59  -4.67c   -0.0000           1
iter: 591 13:02:54   -24.302986c -1.64  -3.62    -0.0000           7
iter: 592 13:02:58   -24.303100c -3.98  -3.46    -0.0000           7
iter: 593 13:02:59   -24.303101c -4.54  -4.90c   -0.0000           1
iter: 594 13:03:01   -24.303087c -2.53  -4.33c   -0.0000           2
iter: 595 13:03:05   -24.303053c -2.02  -3.29    -0.0000           7
iter: 596 13:03:07   -24.303009c -1.70  -4.07c   -0.0000           3
iter: 597 13:03:12   -24.302576c -0.98  -3.75    -0.0000           7
iter: 598 13:03:18   -24.303097c -3.68  -2.82    -0.0000          11
iter: 599 13:03:20   -24.303102c -3.93  -4.39c   -0.0000           2
iter: 600 13:03:23   -24.303037c -1.89  -3.76    -0.0000           4
iter: 601 13:03:25   -24.303101c -3.71  -3.73    -0.0000           4
iter: 602 13:03:26   -24.303101c -3.61  -4.42c   -0.0000           1
iter: 603 13:03:27   -24.303103c -5.59  -4.93c   -0.0000           1
iter: 604 13:03:28   -24.303103c -4.41  -5.19c   -0.0000           1
iter: 605 13:03:30   -24.303102c -3.92  -4.93c   -0.0000           2
iter: 606 13:03:31   -24.303102c -3.90  -4.51c   -0.0000           2
iter: 607 13:03:33   -24.303103c -4.30  -4.47c   -0.0000           2
iter: 608 13:03:34   -24.303103c -5.08  -5.59c   -0.0000           1
iter: 609 13:03:35   -24.303103c -5.15  -5.19c   -0.0000           1
iter: 610 13:03:37   -24.303103c -5.33  -4.63c   -0.0000           2
iter: 611 13:03:38   -24.303103c -4.70  -4.84c   -0.0000           2
iter: 612 13:03:39   -24.303103c -6.34c -5.82c   -0.0000           1

Occupied states converged after 806 e/g evaluations
Unoccupied states are not converged.

Converged after 612 iterations.

Dipole moment: (-0.000041, 0.000133, 0.000189) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.155684)
   1 C  ( 0.000000,  0.000000, -0.155690)
   2 H  ( 0.000000,  0.000000,  0.006215)
   3 H  ( 0.000000,  0.000000,  0.006214)
   4 H  ( 0.000000,  0.000000,  0.006214)
   5 H  ( 0.000000,  0.000000,  0.006214)

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

Kinetic:        +34.032821
Potential:      -34.754252
External:        +0.000000
XC:             -23.670323
Entropy (-ST):   +0.000000
Local:           +0.088651
SIC:             +0.000000
--------------------------
Free energy:    -24.303103
Extrapolated:   -24.303103

Spin contamination: 0.988719 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.17440    1.00000    -24.00632    1.00000
    1    -17.83126    1.00000    -18.18011    1.00000
    2    -15.40496    1.00000    -15.56171    1.00000
    3    -14.22816    1.00000    -14.41942    1.00000
    4    -12.13447    1.00000    -12.16935    1.00000
    5    -10.25654    0.00000    -12.16085    1.00000
    6     -4.08481    0.00000     -5.31333    0.00000
    7     -1.90740    0.00000     -1.26342    0.00000
    8     -1.59449    1.00000     -0.32354    0.00000
    9     -1.36459    0.00000     -0.24708    0.00000
   10     -0.52147    0.00000      0.09909    0.00000
   11     -0.42050    0.00000      0.49787    0.00000
   12      0.18352    0.00000      0.66577    0.00000
   13      1.70117    0.00000      0.69312    0.00000
   14      4.68969    0.00000      0.75041    0.00000
   15      7.08003    0.00000      0.81871    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.032     0.032   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.510     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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.112     0.004   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.020     0.020   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.335     0.335   0.0% |
 vbar:                                       0.004     0.004   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7813.031     8.666   0.1% |
 Apply hamiltonian:                          0.038     0.038   0.0% |
 Density:                                    0.024     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:                7791.744    52.438   0.7% |
  Get Search Direction:                    152.326   152.326   1.9% ||
  Inner loop:                             7574.391   272.161   3.5% ||
   Energy and gradients:                   690.656    54.106   0.7% |
    Unitary gradients:                     117.393   117.393   1.5% ||
    e/g grid calculations:                 519.157    45.965   0.6% |
     Apply hamiltonian:                    473.191   473.191   6.1% |-|
   Unitary matrix:                           6.257     6.257   0.1% |
   Update Kohn-Sham energy:               6605.317     0.650   0.0% |
    Density:                               333.682     0.356   0.0% |
     Atomic density matrices:               31.775    31.775   0.4% |
     Mix:                                  250.996   250.996   3.2% ||
     Multipole moments:                      4.776     4.776   0.1% |
     Pseudo density:                        45.780    45.524   0.6% |
      Symmetrize density:                    0.256     0.256   0.0% |
    Hamiltonian:                          6270.985    16.753   0.2% |
     Atomic:                                 2.702     2.662   0.0% |
      XC Correction:                         0.040     0.040   0.0% |
     Calculate atomic Hamiltonians:          4.402     4.402   0.1% |
     Communicate:                          474.866   474.866   6.1% |-|
     Hartree integrate/restrict:           223.666   223.666   2.9% ||
     New Kinetic Energy:                   176.578   176.578   2.3% ||
     Poisson:                             1310.479    41.030   0.5% |
      Communicate from 1D:                 282.736   282.736   3.6% ||
      Communicate from 2D:                 247.081   247.081   3.2% ||
      Communicate to 1D:                   223.380   223.380   2.9% ||
      Communicate to 2D:                   289.198   289.198   3.7% ||
      FFT 1D:                               98.217    98.217   1.3% ||
      FFT 2D:                              128.838   128.838   1.6% ||
     XC 3D grid:                          4036.513  4036.513  51.6% |--------------------|
     vbar:                                  25.025    25.025   0.3% |
  Orthonormalize:                           12.588     0.281   0.0% |
   calc_s_matrix:                            2.163     2.163   0.0% |
   inverse-cholesky:                         2.347     2.347   0.0% |
   projections:                              0.185     0.185   0.0% |
   rotate_psi_s:                             7.612     7.612   0.1% |
 Hamiltonian:                                0.462     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.095     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:                                0.298     0.298   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                             12.076     0.066   0.0% |
  calc_h_matrix:                             8.741     1.254   0.0% |
   Apply hamiltonian:                        7.486     7.486   0.1% |
  diagonalize:                               0.620     0.620   0.0% |
  rotate_psi:                                2.649     2.649   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.189     7.189   0.1% |
-------------------------------------------------------------------
Total:                                              7820.763 100.0%

Memory usage: 1.55 GiB
Date: Fri Sep 22 13:03:42 2023
