Convergence problem for lanthanide ion

ningz... at gmail.com ningz... at gmail.com
Fri Dec 8 11:58:21 UTC 2017


Dear all,
     I want to use CP2K to simulate some lanthanide complex. So I choose a 
lanthnide hydrate to do some tests. But I find that it is very hard to 
converge the system. As you can see my attached file, it is hard to get 
convergence for every SCF in geometry optimization. My cutoff is 400. Can 
anyone give a help for me?
    Thank you,
     Zhi
    
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 DBCSR| Multiplication driver                                               BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2017-12-08 10:12:31.769
 ***** ** ***  *** **   PROGRAM STARTED ON                                  cu20
 **    ****   ******    PROGRAM STARTED BY                                  lujb
 ***** **    ** ** **   PROGRAM PROCESS ID                                   786
  **** **  *******  **  PROGRAM STARTED IN /home/lujb/lanthanide_solution/test/N
                                           d

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 parallel mpi3 scalapack libderiv_max_am1=5 libint
 CP2K|            _max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Wed Oct 18 09:44:03 CST 2017
 CP2K| Program compiled on                                                  mu01
 CP2K| Program compiled for                      ../arch/Linux-x86-64-intel-host
 CP2K| Data directory path         /home/lujb/bin/cp2k_4.1_install/cp2k-4.1/data
 CP2K| Input file name                                                 input.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                      ./BASIS_MOLOPT
 GLOBAL| Potential file name                                         ./POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                      input
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                        GEO_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                             4
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2660 v3 @ 2.60GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            131747704     131747704     131747704     131747704
 MEMORY| MemFree             120319652     120319652     120319652     120319652
 MEMORY| Buffers                147552        147552        147552        147552
 MEMORY| Cached                3629452       3629452       3629452       3629452
 MEMORY| Slab                   191280        191280        191280        191280
 MEMORY| SReclaimable           128920        128920        128920        128920
 MEMORY| MemLikelyFree       124225576     124225576     124225576     124225576

 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                              60
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                                5
                        No outer loop optimization
                        step_size                                       5.00E-01

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 Spin 1

 Number of electrons:                                                         39
 Number of occupied orbitals:                                                 39
 Number of molecular orbitals:                                                39

 Spin 2

 Number of electrons:                                                         36
 Number of occupied orbitals:                                                 36
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                226
 Number of independent orbital functions:                                    226

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:262 :: User requested to restart the    ***
 *** wavefunction from the file named: input-RESTART.wfn. This file does   ***
 *** not exist. Please check the existence of the file or change properly  ***
 *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
 *** using ATOMIC GUESS.                                                   ***



 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   30.5     0.06469598      -185.1059775643 -1.85E+02
     2 OT LS       0.17E+00   17.5                     -189.2443741645
     3 OT LS       0.14E+00   18.1                     -189.0729212355
     4 OT CG       0.11E+00   30.7     0.06800595      -189.2423406108 -4.14E+00
     5 OT LS       0.54E-01   19.3                     -188.9060431794
     6 OT LS       0.52E-01   18.3                     -190.7773674462
     7 OT CG       0.41E-01   28.9     0.03386662      -190.8134132915 -1.57E+00
     8 OT LS       0.58E-01   18.1                     -191.4815841114
     9 OT LS       0.21E+00   18.0                     -191.7087468428
    10 OT CG       0.17E+00   31.3     0.02001544      -192.4578732369 -1.64E+00
    11 OT LS       0.24E+00   17.8                     -192.7021875612
    12 OT LS       0.12E+00   17.3                     -192.4860884084
    13 OT CG       0.98E-01   30.7     0.01513328      -192.7475269694 -2.90E-01
    14 OT LS       0.14E+00   18.5                     -192.9815823654
    15 OT LS       0.13E+00   19.2                     -192.9927866909
    16 OT CG       0.10E+00   29.2     0.00710150      -192.9943481030 -2.47E-01
    17 OT LS       0.14E+00   17.7                     -193.0626879314
    18 OT LS       0.23E+00   18.4                     -193.0793019481
    19 OT CG       0.19E+00   29.6     0.00615186      -193.0935870886 -9.92E-02
    20 OT LS       0.26E+00   18.4                     -193.1862980157
    21 OT LS       0.34E+00   18.4                     -193.2034456054
    22 OT CG       0.27E+00   30.4     0.00759052      -193.2043202644 -1.11E-01
    23 OT LS       0.13E+00   17.3                     -193.1595595054
    24 OT LS       0.11E+00   17.2                     -193.2575475611
    25 OT CG       0.91E-01   30.3     0.00744563      -193.2581489228 -5.38E-02
    26 OT LS       0.13E+00   18.6                     -193.3267961833
    27 OT LS       0.21E+00   17.7                     -193.3438522137
    28 OT CG       0.17E+00   30.5     0.00549896      -193.3599274721 -1.02E-01
    29 OT LS       0.24E+00   19.0                     -193.4140474070
    30 OT LS       0.22E+00   18.9                     -193.4156708302
    31 OT CG       0.17E+00   28.8     0.00387669      -193.4165375415 -5.66E-02
    32 OT LS       0.24E+00   17.6                     -193.4423708175
    33 OT LS       0.21E+00   18.0                     -193.4422481868
    34 OT CG       0.16E+00   30.9     0.00269087      -193.4430762663 -2.65E-02
    35 OT LS       0.23E+00   19.1                     -193.4561271899
    36 OT LS       0.23E+00   18.3                     -193.4573444822
    37 OT CG       0.19E+00   29.1     0.00180492      -193.4573457809 -1.43E-02
    38 OT LS       0.26E+00   18.3                     -193.4634588532
    39 OT LS       0.23E+00   18.1                     -193.4635541942
    40 OT CG       0.18E+00   31.4     0.00124851      -193.4636787472 -6.33E-03
    41 OT LS       0.26E+00   19.0                     -193.4667475688
    42 OT LS       0.25E+00   17.8                     -193.4669833438
    43 OT CG       0.20E+00   28.3     0.00100522      -193.4669854495 -3.31E-03
    44 OT LS       0.28E+00   17.8                     -193.4691369762
    45 OT LS       0.27E+00   18.1                     -193.4692883569
    46 OT CG       0.22E+00   31.2     0.00089726      -193.4692915436 -2.31E-03
    47 OT LS       0.30E+00   19.0                     -193.4711858332
    48 OT LS       0.30E+00   17.5                     -193.4713502471
    49 OT CG       0.24E+00   29.0     0.00079649      -193.4713503074 -2.06E-03
    50 OT LS       0.34E+00   18.1                     -193.4728808900
    51 OT LS       0.29E+00   18.0                     -193.4729024413
    52 OT CG       0.24E+00   31.7     0.00068106      -193.4729346594 -1.58E-03
    53 OT LS       0.33E+00   18.4                     -193.4739262183
    54 OT LS       0.25E+00   17.3                     -193.4738381251
    55 OT CG       0.20E+00   29.2     0.00055420      -193.4739308352 -9.96E-04
    56 OT LS       0.28E+00   18.1                     -193.4745676277
    57 OT LS       0.26E+00   18.6                     -193.4745901238
    58 OT CG       0.21E+00   30.9     0.00043295      -193.4745972731 -6.66E-04
    59 OT LS       0.29E+00   17.5                     -193.4749742363
    60 OT LS       0.24E+00   17.6                     -193.4749703573

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999799        0.0000000201
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000200
  Total charge density g-space grids:           3.0000000200

  Overlap energy of the core charge distribution:               0.00000032041672
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    133.14684430598476
  Hartree energy:                                             172.93305422231526
  Exchange-correlation energy:                                -40.43865042909410

  Total energy:                                              -193.47497035732675

  outer SCF iter =    1 RMS gradient =   0.43E-03 energy =       -193.4749703573

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   48.6     0.00033822      -193.4749834592 -3.86E-04
     2 OT LS       0.17E+00   18.8                     -193.4751896144
     3 OT LS       0.53E+00   18.7                     -193.4752572652
     4 OT CG       0.42E+00   28.4     0.00015812      -193.4754968958 -5.13E-04
     5 OT LS       0.59E+00   18.3                     -193.4755718569
     6 OT LS       0.36E+00   18.2                     -193.4755428323
     7 OT CG       0.29E+00   29.9     0.00014436      -193.4755740414 -7.71E-05
     8 OT LS       0.40E+00   18.5                     -193.4756658676
     9 OT LS       0.14E+01   18.5                     -193.4756968616
    10 OT CG       0.12E+01   29.9     0.00018275      -193.4758322431 -2.58E-04
    11 OT LS       0.58E+00   17.3                     -193.4755880853
    12 OT LS       0.42E+00   17.5                     -193.4759345578
    13 OT CG       0.34E+00   30.5     0.00011994      -193.4759520007 -1.20E-04
    14 OT LS       0.47E+00   17.9                     -193.4760182515
    15 OT LS       0.95E+00   18.1                     -193.4760367562
    16 OT CG       0.76E+00   30.5     0.00015934      -193.4760649910 -1.13E-04
    17 OT LS       0.11E+01   18.9                     -193.4762365773
    18 OT LS       0.78E+00   18.3                     -193.4762150613
    19 OT CG       0.63E+00   27.9     0.00017014      -193.4762368189 -1.72E-04
    20 OT LS       0.88E+00   17.8                     -193.4763557067
    21 OT LS       0.51E+00   18.1                     -193.4762959405
    22 OT CG       0.41E+00   31.4     0.00017687      -193.4763624687 -1.26E-04
    23 OT LS       0.57E+00   18.8                     -193.4765365723
    24 OT LS       0.11E+01   17.3                     -193.4765843715
    25 OT CG       0.89E+00   28.8     0.00023993      -193.4766626701 -3.00E-04
    26 OT LS       0.12E+01   17.8                     -193.4768318767
    27 OT LS       0.52E+00   18.2                     -193.4763859489
    28 OT CG       0.42E+00   31.9     0.00023941      -193.4769561043 -2.93E-04
    29 OT LS       0.59E+00   18.8                     -193.4772198312
    30 OT LS       0.57E+00   17.1                     -193.4772393447
    31 OT CG       0.46E+00   29.4     0.00015504      -193.4772395907 -2.83E-04
    32 OT LS       0.64E+00   17.9                     -193.4773304757
    33 OT LS       0.44E+00   18.0                     -193.4773130904
    34 OT CG       0.36E+00   31.3     0.00010886      -193.4773305317 -9.09E-05
    35 OT LS       0.50E+00   17.9                     -193.4773807056
    36 OT LS       0.59E+00   17.2                     -193.4773886017
    37 OT CG       0.47E+00   30.5     0.00010940      -193.4773899498 -5.94E-05
    38 OT LS       0.66E+00   18.4                     -193.4774487854
    39 OT LS       0.62E+00   18.8                     -193.4774522298
    40 OT CG       0.50E+00   30.2     0.00010819      -193.4774524492 -6.25E-05
    41 OT LS       0.70E+00   17.0                     -193.4775135633
    42 OT LS       0.66E+00   18.1                     -193.4775175011
    43 OT CG       0.53E+00   30.1     0.00009609      -193.4775176367 -6.52E-05
    44 OT LS       0.74E+00   18.8                     -193.4775801392
    45 OT LS       0.11E+01   18.4                     -193.4775942047
    46 OT CG       0.89E+00   28.5     0.00013147      -193.4776042216 -8.66E-05
    47 OT LS       0.12E+01   18.0                     -193.4777261952
    48 OT LS       0.85E+00   18.1                     -193.4777005216
    49 OT CG       0.68E+00   30.7     0.00016563      -193.4777265530 -1.22E-04
    50 OT LS       0.96E+00   17.0                     -193.4778811119
    51 OT LS       0.70E+00   17.7                     -193.4778593351
    52 OT CG       0.56E+00   29.8     0.00020235      -193.4778811940 -1.55E-04
    53 OT LS       0.78E+00   17.9                     -193.4781709457
    54 OT LS       0.71E+00   18.5                     -193.4781835818
    55 OT CG       0.57E+00   30.8     0.00024423      -193.4781910547 -3.10E-04
    56 OT LS       0.80E+00   18.3                     -193.4782709135
    57 OT LS       0.35E+00   17.2                     -193.4781000483
    58 OT CG       0.28E+00   28.5     0.00021016      -193.4783704311 -1.79E-04
    59 OT LS       0.39E+00   18.2                     -193.4785256161
    60 OT LS       0.55E+00   18.8                     -193.4785578979

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999800        0.0000000200
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000200
  Total charge density g-space grids:           3.0000000200

  Overlap energy of the core charge distribution:               0.00000032041672
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    133.12911767805412
  Hartree energy:                                             172.94561922490556
  Exchange-correlation energy:                                -40.43707634434630

  Total energy:                                              -193.47855789791933

  outer SCF iter =    2 RMS gradient =   0.21E-03 energy =       -193.4785578979

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   49.5     0.00017666      -193.4785745365 -2.04E-04
     2 OT LS       0.17E+00   18.2                     -193.4786218684
     3 OT LS       0.24E+00   18.9                     -193.4786317568
     4 OT CG       0.19E+00   30.3     0.00009960      -193.4786369176 -6.24E-05
     5 OT LS       0.26E+00   17.1                     -193.4786654832
     6 OT LS       0.95E+00   17.6                     -193.4786751394
     7 OT CG       0.76E+00   30.2     0.00007514      -193.4787162270 -7.93E-05
     8 OT LS       0.11E+01   18.7                     -193.4787352713
     9 OT LS       0.51E+00   19.1                     -193.4787131181
    10 OT CG       0.41E+00   29.3     0.00006058      -193.4787407222 -2.45E-05
    11 OT LS       0.58E+00   17.2                     -193.4787578973
    12 OT LS       0.62E+00   18.1                     -193.4787600372
    13 OT CG       0.50E+00   30.3     0.00005267      -193.4787601523 -1.94E-05
    14 OT LS       0.70E+00   18.9                     -193.4787769505
    15 OT LS       0.88E+00   18.8                     -193.4787799323
    16 OT CG       0.70E+00   29.3     0.00005137      -193.4787807892 -2.06E-05
    17 OT LS       0.98E+00   17.0                     -193.4787903947
    18 OT LS       0.51E+00   17.6                     -193.4787820276
    19 OT CG       0.40E+00   30.0     0.00004699      -193.4787920994 -1.13E-05
    20 OT LS       0.57E+00   18.6                     -193.4788002628
    21 OT LS       0.44E+00   18.9                     -193.4787996156
    22 OT CG       0.35E+00   29.0     0.00003163      -193.4788003122 -8.21E-06
    23 OT LS       0.49E+00   17.2                     -193.4788053190
    24 OT LS       0.11E+01   18.1                     -193.4788067919
    25 OT CG       0.88E+00   30.7     0.00003821      -193.4788097007 -9.39E-06
    26 OT LS       0.12E+01   18.9                     -193.4788270745
    27 OT LS       0.21E+01   19.0                     -193.4788313832
    28 OT CG       0.17E+01   28.4     0.00007276      -193.4788352542 -2.56E-05
    29 OT LS       0.83E+00   17.5                     -193.4787362294
    30 OT LS       0.49E+00   18.0                     -193.4788463886
    31 OT CG       0.39E+00   31.0     0.00006072      -193.4788572384 -2.20E-05
    32 OT LS       0.55E+00   19.0                     -193.4788691732
    33 OT LS       0.38E+00   18.1                     -193.4788668533
    34 OT CG       0.30E+00   28.6     0.00002808      -193.4788691842 -1.19E-05
    35 OT LS       0.43E+00   18.3                     -193.4788714277
    36 OT LS       0.34E+00   18.4                     -193.4788713053
    37 OT CG       0.27E+00   31.0     0.00001657      -193.4788714522 -2.27E-06
    38 OT LS       0.38E+00   17.2                     -193.4788724729
    39 OT LS       0.71E+00   17.5                     -193.4788727448
    40 OT CG       0.56E+00   29.9     0.00001753      -193.4788730934 -1.64E-06
    41 OT LS       0.79E+00   18.7                     -193.4788752072
    42 OT LS       0.10E+01   18.6                     -193.4788755896
    43 OT CG       0.80E+00   29.1     0.00002452      -193.4788757083 -2.61E-06
    44 OT LS       0.11E+01   18.3                     -193.4788788311
    45 OT LS       0.65E+00   17.8                     -193.4788772245
    46 OT CG       0.52E+00   30.1     0.00002653      -193.4788790194 -3.31E-06
    47 OT LS       0.73E+00   18.3                     -193.4788832410
    48 OT LS       0.80E+00   18.3                     -193.4788838057
    49 OT CG       0.64E+00   29.4     0.00002373      -193.4788838482 -4.83E-06
    50 OT LS       0.90E+00   17.2                     -193.4788868324
    51 OT LS       0.62E+00   17.1                     -193.4788862480
    52 OT CG       0.50E+00   30.3     0.00002417      -193.4788868348 -2.99E-06
    53 OT LS       0.70E+00   17.7                     -193.4788892528
    54 OT LS       0.48E+00   18.1                     -193.4788887822
    55 OT CG       0.39E+00   31.0     0.00001811      -193.4788892547 -2.42E-06
    56 OT LS       0.54E+00   18.9                     -193.4788908605
    57 OT LS       0.76E+00   17.9                     -193.4788911940
    58 OT CG       0.61E+00   28.8     0.00001997      -193.4788913613 -2.11E-06
    59 OT LS       0.85E+00   18.1                     -193.4788934344
    60 OT LS       0.61E+00   18.0                     -193.4788931300

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999382        0.0000000618
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000618
  Total charge density g-space grids:           3.0000000618

  Overlap energy of the core charge distribution:               0.00000032041672
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    133.12255061965647
  Hartree energy:                                             172.95108578500020
  Exchange-correlation energy:                                -40.43631107811470

  Total energy:                                              -193.47889312999072

  outer SCF iter =    3 RMS gradient =   0.20E-04 energy =       -193.4788931300

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   50.7     0.00002238      -193.4788934347 -2.07E-06
     2 OT LS       0.60E-01   18.7                     -193.4788933808
     3 OT LS       0.24E+00   17.1                     -193.4788933956
     4 OT CG       0.19E+00   28.8     0.00001651      -193.4788934238  1.09E-08
     5 OT LS       0.27E+00   18.0                     -193.4788942322
     6 OT LS       0.54E+00   18.5                     -193.4788948797
     7 OT CG       0.43E+00   31.6     0.00001546      -193.4788986044 -5.18E-06
     8 OT LS       0.60E+00   17.9                     -193.4789119634
     9 OT LS       0.12E+01   17.4                     -193.4789195975
    10 OT CG       0.96E+00   30.0     0.00003525      -193.4789566181 -5.80E-05
    11 OT LS       0.13E+01   18.0                     -193.4803349857
    12 OT LS       0.27E+01   18.6                     -193.4813870376
    13 OT CG       0.22E+01   30.9     0.00010074      -193.4872986722 -8.34E-03
    14 OT LS       0.30E+01   17.3                     -193.8190548214
    15 OT LS       0.60E+01   18.2                     -194.0391658787
    16 OT CG       0.48E+01   30.9     0.00891293      -194.7608669318 -1.27E+00
    17 OT LS       0.24E+01   19.5                     -175.0902494028
    18 OT LS       0.48E-01   18.6                     -187.9504776087
    19 OT CG       0.39E-01   29.0     0.00646918      -194.8165096472 -5.56E-02
    20 OT LS       0.54E-01   17.8                     -194.8414942861
    21 OT LS       0.22E+00   18.2                     -194.8501072277
    22 OT CG       0.17E+00   31.5     0.00245429      -194.8955937772 -7.91E-02
    23 OT LS       0.24E+00   17.2                     -194.9079292117
    24 OT LS       0.26E+00   17.4                     -194.9094703552
    25 OT CG       0.21E+00   30.4     0.00176721      -194.9095606173 -1.40E-02
    26 OT LS       0.29E+00   18.6                     -194.9173617479
    27 OT LS       0.33E+00   18.8                     -194.9184554445
    28 OT CG       0.26E+00   28.7     0.00151359      -194.9185767318 -9.02E-03
    29 OT LS       0.37E+00   18.2                     -194.9273631453
    30 OT LS       0.70E+00   18.2                     -194.9297434755
    31 OT CG       0.56E+00   30.3     0.00278378      -194.9329036924 -1.43E-02
    32 OT LS       0.79E+00   18.4                     -195.0055508034
    33 OT LS       0.93E+00   18.4                     -195.0170410552
    34 OT CG       0.75E+00   30.3     0.00723459      -195.0084214624 -7.55E-02
    35 OT LS       0.37E+00   17.2                     -194.8728168358
    36 OT LS       0.31E+00   17.0                     -195.1416390621
    37 OT CG       0.25E+00   30.7     0.00623962      -195.1464017955 -1.38E-01
    38 OT LS       0.35E+00   18.1                     -195.2514945985
    39 OT LS       0.33E+00   18.5                     -195.2580425323
    40 OT CG       0.26E+00   31.2     0.00607397      -195.2584454566 -1.12E-01
    41 OT LS       0.37E+00   18.9                     -195.3666204808
    42 OT LS       0.37E+00   18.4                     -195.3760018195
    43 OT CG       0.29E+00   29.1     0.00575161      -195.3760129509 -1.18E-01
    44 OT LS       0.41E+00   18.3                     -195.4749166342
    45 OT LS       0.33E+00   18.2                     -195.4694074244
    46 OT CG       0.26E+00   32.4     0.00554497      -195.4763567329 -1.00E-01
    47 OT LS       0.37E+00   18.6                     -195.5676029769
    48 OT LS       0.37E+00   17.2                     -195.5759826097
    49 OT CG       0.30E+00   29.3     0.00584478      -195.5759761936 -9.96E-02
    50 OT LS       0.41E+00   18.3                     -195.6653836362
    51 OT LS       0.32E+00   18.8                     -195.6576161374
    52 OT CG       0.25E+00   32.1     0.00385577      -195.6657839964 -8.98E-02
    53 OT LS       0.36E+00   18.5                     -195.6997931766
    54 OT LS       0.28E+00   17.9                     -195.6970890702
    55 OT CG       0.22E+00   29.3     0.00305551      -195.6999722160 -3.42E-02
    56 OT LS       0.31E+00   18.0                     -195.7260187384
    57 OT LS       0.43E+00   18.5                     -195.7313267593
    58 OT CG       0.34E+00   32.3     0.00321572      -195.7338706201 -3.39E-02
    59 OT LS       0.48E+00   17.9                     -195.7675094476
    60 OT LS       0.38E+00   17.6                     -195.7654498934

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.6473997265       -0.6473997265
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.3526002735
  Total charge density g-space grids:           2.3526002735

  Overlap energy of the core charge distribution:               0.00000032041672
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.85227139162450
  Hartree energy:                                             172.25499799856888
  Exchange-correlation energy:                                -40.75650082708292

  Total energy:                                              -195.76544989342221

  outer SCF iter =    4 RMS gradient =   0.32E-02 energy =       -195.7654498934

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   47.8     0.00641015      -195.7678534976 -3.40E-02
     2 OT LS       0.60E-01   18.1                     -195.6622671077
     3 OT LS       0.12E-02   19.0                     -195.7170383603
     4 OT CG       0.96E-03   30.6     0.00639857      -195.7668773349  9.76E-04
     5 OT LS       0.48E-03   17.3                     -195.7660938389
     6 OT LS       0.96E-05   17.3                     -195.7664857192
     7 OT CG       0.77E-05   30.2     0.00639848      -195.7668695052  7.83E-06
     8 OT LS       0.38E-05   18.8                     -195.7668632412
     9 OT LS       0.77E-07   19.1                     -195.7668663732
    10 OT CG       0.61E-07   29.2     0.00639847      -195.7668694425  6.26E-08
    11 OT LS       0.31E-07   17.5                     -195.7668693924
    12 OT LS       0.61E-09   18.2                     -195.7668694175
    13 OT CG       0.49E-09   30.7     0.00639847      -195.7668694420  5.01E-10
    14 OT LS       0.25E-09   18.9                     -195.7668694416
    15 OT LS       0.98E-09   17.7                     -195.7668694418
    16 OT CG       0.79E-09   30.0     0.00639847      -195.7668694412  8.02E-10
    17 OT LS       0.39E-09   18.0                     -195.7668694406
    18 OT LS       0.79E-11   18.1                     -195.7668694409
    19 OT CG       0.63E-11   30.6     0.00639847      -195.7668694412  6.37E-12
    20 OT LS       0.31E-11   18.4                     -195.7668694412
    21 OT LS       0.13E-10   18.1                     -195.7668694412
    22 OT CG       0.10E-10   29.1     0.00639847      -195.7668694412  1.03E-11
    23 OT LS       0.50E-11   17.4                     -195.7668694412
    24 OT LS       0.20E-10   18.6                     -195.7668694412
    25 OT CG       0.16E-10   30.3     0.00639847      -195.7668694412  1.65E-11
    26 OT LS       0.81E-11   18.2                     -195.7668694412
    27 OT LS       0.16E-12   18.7                     -195.7668694412
    28 OT CG       0.13E-12   31.6     0.00639847      -195.7668694412  5.68E-14
    29 OT LS       0.64E-13   17.4                     -195.7668694412
    30 OT LS       0.26E-12   17.1                     -195.7668694412
    31 OT CG       0.21E-12   29.5     0.00639847      -195.7668694412  2.84E-13
    32 OT LS       0.10E-12   18.1                     -195.7668694412
    33 OT LS       0.41E-12   19.0                     -195.7668694412
    34 OT CG       0.33E-12   31.0     0.00639847      -195.7668694412  2.84E-13
    35 OT LS       0.16E-12   17.2                     -195.7668694412
    36 OT LS       0.66E-12   17.2                     -195.7668694412
    37 OT CG       0.53E-12   30.0     0.00639847      -195.7668694412  5.68E-13
    38 OT LS       0.26E-12   18.6                     -195.7668694412
    39 OT LS       0.53E-14   18.8                     -195.7668694412
    40 OT CG       0.42E-14   29.1     0.00639847      -195.7668694412  0.00E+00
    41 OT LS       0.21E-14   17.8                     -195.7668694412
    42 OT LS       0.84E-14   18.3                     -195.7668694412
    43 OT CG       0.68E-14   30.9     0.00639847      -195.7668694412 -2.84E-14
    44 OT LS       0.34E-14   18.6                     -195.7668694412
    45 OT LS       0.14E-13   17.4                     -195.7668694412
    46 OT CG       0.11E-13   30.0     0.00639847      -195.7668694412  2.84E-14
    47 OT LS       0.54E-14   18.1                     -195.7668694412
    48 OT LS       0.27E-14   19.0                     -195.7668694412
    49 OT CG       0.22E-14   29.4     0.00639847      -195.7668694412  0.00E+00
    50 OT LS       0.30E-14   17.8                     -195.7668694412
    51 OT LS       0.61E-14   18.2                     -195.7668694412
    52 OT CG       0.48E-14   30.9     0.00639847      -195.7668694412  0.00E+00
    53 OT LS       0.24E-14   18.6                     -195.7668694412
    54 OT LS       0.97E-14   17.2                     -195.7668694412
    55 OT CG       0.77E-14   30.1     0.00639847      -195.7668694412  2.84E-14
    56 OT LS       0.11E-13   17.7                     -195.7668694412
    57 OT LS       0.22E-13   18.1                     -195.7668694412
    58 OT CG       0.17E-13   30.5     0.00639847      -195.7668694412  0.00E+00
    59 OT LS       0.87E-14   18.3                     -195.7668694412
    60 OT LS       0.35E-13   18.1                     -195.7668694412

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.6412046955       -0.6412046955
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.3587953044
  Total charge density g-space grids:           2.3587953044

  Overlap energy of the core charge distribution:               0.00000032041672
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.98323709958819
  Hartree energy:                                             172.14669054889148
  Exchange-correlation energy:                                -40.78057863313725

  Total energy:                                              -195.76686944119024

  outer SCF iter =    5 RMS gradient =   0.64E-02 energy =       -195.7668694412

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   47.4     0.00639335      -195.7668694412  5.68E-14
     2 OT LS       0.60E-01   17.1                     -195.6607975439
     3 OT LS       0.12E-02   18.9                     -195.7157957817
     4 OT CG       0.96E-03   30.2     0.00638184      -195.7658877892  9.82E-04
     5 OT LS       0.48E-03   17.9                     -195.7650999212
     6 OT LS       0.96E-05   18.6                     -195.7654939865
     7 OT CG       0.77E-05   31.6     0.00638175      -195.7658799157  7.87E-06
     8 OT LS       0.38E-05   17.3                     -195.7658736168
     9 OT LS       0.77E-07   17.1                     -195.7658767662
    10 OT CG       0.61E-07   30.4     0.00638175      -195.7658798527  6.30E-08
    11 OT LS       0.31E-07   18.2                     -195.7658798023
    12 OT LS       0.61E-09   19.1                     -195.7658798275
    13 OT CG       0.49E-09   30.2     0.00638175      -195.7658798522  5.04E-10
    14 OT LS       0.25E-09   17.3                     -195.7658798518
    15 OT LS       0.98E-09   17.3                     -195.7658798520
    16 OT CG       0.79E-09   30.0     0.00638175      -195.7658798514  8.06E-10
    17 OT LS       0.39E-09   18.8                     -195.7658798508
    18 OT LS       0.16E-08   19.8                     -195.7658798511
    19 OT CG       0.13E-08   30.6     0.00638175      -195.7658798501  1.29E-09
    20 OT LS       0.63E-09   17.4                     -195.7658798491
    21 OT LS       0.25E-08   17.3                     -195.7658798496
    22 OT CG       0.20E-08   30.3     0.00638174      -195.7658798481  2.06E-09
    23 OT LS       0.10E-08   18.7                     -195.7658798464
    24 OT LS       0.20E-10   19.5                     -195.7658798472
    25 OT CG       0.16E-10   29.9     0.00638174      -195.7658798480  1.65E-11
    26 OT LS       0.81E-11   17.4                     -195.7658798480
    27 OT LS       0.32E-10   18.3                     -195.7658798480
    28 OT CG       0.26E-10   30.7     0.00638174      -195.7658798480  2.64E-11
    29 OT LS       0.13E-10   19.1                     -195.7658798480
    30 OT LS       0.52E-10   19.0                     -195.7658798480
    31 OT CG       0.41E-10   28.7     0.00638174      -195.7658798480  4.23E-11
    32 OT LS       0.21E-10   17.5                     -195.7658798479
    33 OT LS       0.41E-12   18.3                     -195.7658798480
    34 OT CG       0.33E-12   31.0     0.00638174      -195.7658798480  2.84E-13
    35 OT LS       0.16E-12   19.0                     -195.7658798480
    36 OT LS       0.66E-12   17.4                     -195.7658798480
    37 OT CG       0.53E-12   29.3     0.00638174      -195.7658798480  5.68E-13
    38 OT LS       0.26E-12   18.3                     -195.7658798480
    39 OT LS       0.11E-11   18.8                     -195.7658798480
    40 OT CG       0.84E-12   30.8     0.00638174      -195.7658798480  8.81E-13
    41 OT LS       0.42E-12   17.2                     -195.7658798480
    42 OT LS       0.84E-14   18.1                     -195.7658798480
    43 OT CG       0.68E-14   29.9     0.00638174      -195.7658798480 -2.84E-14
    44 OT LS       0.95E-14   18.1                     -195.7658798480
    45 OT LS       0.19E-13   18.5                     -195.7658798480
    46 OT CG       0.15E-13   31.1     0.00638174      -195.7658798480  5.68E-14
    47 OT LS       0.21E-13   18.1                     -195.7658798480
    48 OT LS       0.42E-13   17.5                     -195.7658798480
    49 OT CG       0.34E-13   29.3     0.00638174      -195.7658798480  2.84E-14
    50 OT LS       0.17E-13   19.0                     -195.7658798480
    51 OT LS       0.14E-13   18.2                     -195.7658798480
    52 OT CG       0.11E-13   30.1     0.00638174      -195.7658798480  2.84E-14
    53 OT LS       0.16E-13   19.0                     -195.7658798480
    54 OT LS       0.79E-14   19.1                     -195.7658798480
    55 OT CG       0.63E-14   29.5     0.00638174      -195.7658798480 -5.68E-14
    56 OT LS       0.32E-14   17.4                     -195.7658798480
    57 OT LS       0.13E-13   17.9                     -195.7658798480
    58 OT CG       0.10E-13   30.4     0.00638174      -195.7658798480  5.68E-14
    59 OT LS       0.51E-14   19.2                     -195.7658798480
    60 OT LS       0.25E-14   19.8                     -195.7658798480

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.6400608667       -0.6400608667
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.3599391333
  Total charge density g-space grids:           2.3599391333

  Overlap energy of the core charge distribution:               0.00000032041672
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.98143727934155
  Hartree energy:                                             172.14888907896119
  Exchange-correlation energy:                                -40.77998774974293

  Total energy:                                              -195.76587984797288

  outer SCF iter =    6 RMS gradient =   0.64E-02 energy =       -195.7658798480
  outer SCF loop FAILED to converge after    6 iterations or  360 steps


 *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***


  Integrated absolute spin density  :                               5.0506586855
  Ideal and single determinant S**2 :                    3.750000       2.224239

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -195.765879847972883


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -195.7658798480
  Used time                  =             8011.965
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 Spin 1

 Number of electrons:                                                         39
 Number of occupied orbitals:                                                 39
 Number of molecular orbitals:                                                39

 Spin 2

 Number of electrons:                                                         36
 Number of occupied orbitals:                                                 36
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                226
 Number of independent orbital functions:                                    226

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   24.8     0.02015807      -192.6943220555 -1.93E+02
     2 OT LS       0.17E+00   18.3                     -193.2363134292
     3 OT LS       0.13E+00   19.0                     -193.1921627652
     4 OT CG       0.10E+00   30.5     0.00962772      -193.2424444948 -5.48E-01
     5 OT LS       0.15E+00   17.6                     -193.3513073823
     6 OT LS       0.16E+00   18.4                     -193.3649980723
     7 OT CG       0.13E+00   30.3     0.00512226      -193.3660172523 -1.24E-01
     8 OT LS       0.18E+00   19.5                     -193.4001441716
     9 OT LS       0.15E+00   18.9                     -193.4003823036
    10 OT CG       0.12E+00   29.5     0.00294619      -193.4012609016 -3.52E-02
    11 OT LS       0.17E+00   18.4                     -193.4133616863
    12 OT LS       0.18E+00   18.3                     -193.4148271503
    13 OT CG       0.15E+00   30.8     0.00160286      -193.4148854483 -1.36E-02
    14 OT LS       0.21E+00   17.4                     -193.4185124834
    15 OT LS       0.17E+00   17.6                     -193.4184826689
    16 OT CG       0.14E+00   30.2     0.00102043      -193.4186000352 -3.71E-03
    17 OT LS       0.20E+00   18.9                     -193.4202128035
    18 OT LS       0.20E+00   18.4                     -193.4203711361
    19 OT CG       0.16E+00   29.2     0.00070731      -193.4203716102 -1.77E-03
    20 OT LS       0.22E+00   18.6                     -193.4212065504
    21 OT LS       0.21E+00   17.7                     -193.4212533312
    22 OT CG       0.17E+00   30.5     0.00045987      -193.4212570524 -8.85E-04
    23 OT LS       0.24E+00   18.6                     -193.4216466746
    24 OT LS       0.24E+00   18.7                     -193.4216840374
    25 OT CG       0.19E+00   30.1     0.00036892      -193.4216841374 -4.27E-04
    26 OT LS       0.27E+00   17.5                     -193.4219236704
    27 OT LS       0.21E+00   17.3                     -193.4219051845
    28 OT CG       0.17E+00   30.5     0.00030259      -193.4219252704 -2.41E-04
    29 OT LS       0.23E+00   16.9                     -193.4220982960
    30 OT LS       0.25E+00   18.3                     -193.4221203060
    31 OT CG       0.20E+00   30.6     0.00025567      -193.4221216952 -1.96E-04
    32 OT LS       0.28E+00   19.1                     -193.4222676057
    33 OT LS       0.29E+00   18.9                     -193.4222817785
    34 OT CG       0.23E+00   29.4     0.00022612      -193.4222818268 -1.60E-04
    35 OT LS       0.32E+00   17.6                     -193.4223902334
    36 OT LS       0.25E+00   18.1                     -193.4223821813
    37 OT CG       0.20E+00   30.7     0.00019239      -193.4223909840 -1.09E-04
    38 OT LS       0.28E+00   19.2                     -193.4224557239
    39 OT LS       0.21E+00   18.9                     -193.4224472814
    40 OT CG       0.17E+00   28.5     0.00014220      -193.4224557691 -6.48E-05
    41 OT LS       0.23E+00   17.7                     -193.4224896511
    42 OT LS       0.21E+00   18.2                     -193.4224903929
    43 OT CG       0.16E+00   31.1     0.00009701      -193.4224909751 -3.52E-05
    44 OT LS       0.23E+00   19.2                     -193.4225080691
    45 OT LS       0.24E+00   18.4                     -193.4225098000
    46 OT CG       0.19E+00   28.5     0.00007448      -193.4225098129 -1.88E-05
    47 OT LS       0.26E+00   18.2                     -193.4225202959
    48 OT LS       0.23E+00   18.5                     -193.4225204097
    49 OT CG       0.18E+00   31.4     0.00006436      -193.4225206465 -1.08E-05
    50 OT LS       0.26E+00   19.2                     -193.4225295544
    51 OT LS       0.30E+00   17.4                     -193.4225308560
    52 OT CG       0.24E+00   29.4     0.00006782      -193.4225310224 -1.04E-05
    53 OT LS       0.33E+00   18.4                     -193.4225425468
    54 OT LS       0.32E+00   18.3                     -193.4225432994
    55 OT CG       0.25E+00   32.0     0.00007818      -193.4225433263 -1.23E-05
    56 OT LS       0.35E+00   17.7                     -193.4225600761
    57 OT LS       0.35E+00   17.4                     -193.4225615371
    58 OT CG       0.28E+00   30.4     0.00009653      -193.4225615372 -1.82E-05
    59 OT LS       0.40E+00   18.3                     -193.4225913550
    60 OT LS       0.42E+00   19.2                     -193.4225949734

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.0000000052       -0.0000000052
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.9999999948
  Total charge density g-space grids:           2.9999999948

  Overlap energy of the core charge distribution:               0.00000009875568
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.36227698451762
  Hartree energy:                                             173.51703053795501
  Exchange-correlation energy:                                -40.18568381764163

  Total energy:                                              -193.42259497336278

  outer SCF iter =    1 RMS gradient =   0.97E-04 energy =       -193.4225949734

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   50.2     0.00009401      -193.4225951155 -3.36E-05
     2 OT LS       0.17E+00   17.1                     -193.4226111326
     3 OT LS       0.55E+00   17.7                     -193.4226164423
     4 OT CG       0.44E+00   30.2     0.00004426      -193.4226363534 -4.12E-05
     5 OT LS       0.62E+00   19.0                     -193.4226422822
     6 OT LS       0.37E+00   18.8                     -193.4226397851
     7 OT CG       0.30E+00   29.3     0.00004134      -193.4226425021 -6.15E-06
     8 OT LS       0.41E+00   18.0                     -193.4226497107
     9 OT LS       0.92E+00   18.3                     -193.4226518164
    10 OT CG       0.73E+00   31.4     0.00004358      -193.4226556983 -1.32E-05
    11 OT LS       0.10E+01   17.3                     -193.4226652044
    12 OT LS       0.62E+00   17.8                     -193.4226614315
    13 OT CG       0.50E+00   29.8     0.00004504      -193.4226655109 -9.81E-06
    14 OT LS       0.70E+00   17.8                     -193.4226796605
    15 OT LS       0.14E+01   18.5                     -193.4226836290
    16 OT CG       0.11E+01   30.9     0.00008530      -193.4226898376 -2.43E-05
    17 OT LS       0.16E+01   18.4                     -193.4227279464
    18 OT LS       0.77E+00   17.4                     -193.4226843470
    19 OT CG       0.62E+00   28.4     0.00007863      -193.4227380193 -4.82E-05
    20 OT LS       0.31E+00   18.3                     -193.4227326914
    21 OT LS       0.29E+00   18.4                     -193.4227531514
    22 OT CG       0.23E+00   30.0     0.00003978      -193.4227532474 -1.52E-05
    23 OT LS       0.32E+00   18.3                     -193.4227582883
    24 OT LS       0.63E+00   19.0                     -193.4227596792
    25 OT CG       0.51E+00   30.2     0.00002610      -193.4227617284 -8.48E-06
    26 OT LS       0.71E+00   17.3                     -193.4227646492
    27 OT LS       0.51E+00   17.7                     -193.4227641938
    28 OT CG       0.41E+00   30.1     0.00001990      -193.4227646492 -2.92E-06
    29 OT LS       0.57E+00   18.9                     -193.4227664987
    30 OT LS       0.63E+00   19.1                     -193.4227667479
    31 OT CG       0.51E+00   29.6     0.00002003      -193.4227667691 -2.12E-06
    32 OT LS       0.71E+00   17.4                     -193.4227689878
    33 OT LS       0.71E+00   18.3                     -193.4227691934
    34 OT CG       0.57E+00   30.8     0.00002046      -193.4227691935 -2.42E-06
    35 OT LS       0.80E+00   19.1                     -193.4227702435
    36 OT LS       0.39E+00   19.1                     -193.4227689905
    37 OT CG       0.31E+00   28.7     0.00001445      -193.4227705585 -1.36E-06
    38 OT LS       0.43E+00   17.8                     -193.4227713495
    39 OT LS       0.56E+00   18.0                     -193.4227714984
    40 OT CG       0.45E+00   31.1     0.00000901      -193.4227715518 -9.93E-07
    41 OT LS       0.63E+00   18.7                     -193.4227720304
    42 OT LS       0.10E+01   17.5                     -193.4227721438
    43 OT CG       0.80E+00   29.8     0.00001092      -193.4227722366 -6.85E-07
    44 OT LS       0.11E+01   18.4                     -193.4227732276
    45 OT LS       0.10E+01   19.1                     -193.4227732751
    46 OT CG       0.83E+00   30.1     0.00002056      -193.4227732821 -1.05E-06
    47 OT LS       0.12E+01   17.5                     -193.4227768063
    48 OT LS       0.97E+00   18.1                     -193.4227767502
    49 OT CG       0.77E+00   30.8     0.00003013      -193.4227768934 -3.61E-06
    50 OT LS       0.11E+01   19.1                     -193.4227837775
    51 OT LS       0.75E+00   17.9                     -193.4227823578
    52 OT CG       0.60E+00   29.4     0.00003515      -193.4227837601 -6.87E-06
    53 OT LS       0.83E+00   18.2                     -193.4227914820
    54 OT LS       0.71E+00   18.6                     -193.4227914590
    55 OT CG       0.57E+00   30.4     0.00003656      -193.4227917016 -7.94E-06
    56 OT LS       0.80E+00   17.5                     -193.4227978704
    57 OT LS       0.56E+00   18.6                     -193.4227967725
    58 OT CG       0.45E+00   29.7     0.00003464      -193.4227978743 -6.17E-06
    59 OT LS       0.63E+00   18.9                     -193.4228030188
    60 OT LS       0.54E+00   18.9                     -193.4228030157

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.0000000051       -0.0000000051
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.9999999949
  Total charge density g-space grids:           2.9999999949

  Overlap energy of the core charge distribution:               0.00000009875568
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.34529385248055
  Hartree energy:                                             173.53110175714772
  Exchange-correlation energy:                                -40.18297994710253

  Total energy:                                              -193.42280301566802

  outer SCF iter =    2 RMS gradient =   0.35E-04 energy =       -193.4228030157

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   50.8     0.00003318      -193.4228031573 -5.28E-06
     2 OT LS       0.17E+00   17.5                     -193.4228049191
     3 OT LS       0.28E+00   17.3                     -193.4228053564
     4 OT CG       0.23E+00   29.8     0.00002468      -193.4228057825 -2.63E-06
     5 OT LS       0.32E+00   18.7                     -193.4228078675
     6 OT LS       0.11E+01   18.1                     -193.4228085677
     7 OT CG       0.88E+00   30.3     0.00003293      -193.4228114167 -5.63E-06
     8 OT LS       0.12E+01   19.3                     -193.4228177439
     9 OT LS       0.72E+00   19.2                     -193.4228148483
    10 OT CG       0.58E+00   29.0     0.00003336      -193.4228180361 -6.62E-06
    11 OT LS       0.81E+00   17.3                     -193.4228239175
    12 OT LS       0.63E+00   18.1                     -193.4228234465
    13 OT CG       0.50E+00   31.0     0.00002960      -193.4228239525 -5.92E-06
    14 OT LS       0.70E+00   19.4                     -193.4228275903
    15 OT LS       0.49E+00   18.9                     -193.4228269173
    16 OT CG       0.39E+00   28.5     0.00002272      -193.4228275921 -3.64E-06
    17 OT LS       0.55E+00   18.0                     -193.4228294804
    18 OT LS       0.44E+00   18.2                     -193.4228293694
    19 OT CG       0.35E+00   31.4     0.00002087      -193.4228294993 -1.91E-06
    20 OT LS       0.49E+00   19.2                     -193.4228317281
    21 OT LS       0.13E+01   18.3                     -193.4228324255
    22 OT CG       0.10E+01   28.9     0.00002933      -193.4228342618 -4.76E-06
    23 OT LS       0.15E+01   18.2                     -193.4228421647
    24 OT LS       0.10E+01   18.1                     -193.4228410070
    25 OT CG       0.84E+00   31.3     0.00004179      -193.4228421680 -7.91E-06
    26 OT LS       0.12E+01   19.3                     -193.4228446965
    27 OT LS       0.46E+00   17.3                     -193.4228323952
    28 OT CG       0.37E+00   28.8     0.00002875      -193.4228493028 -7.13E-06
    29 OT LS       0.52E+00   18.3                     -193.4228526788
    30 OT LS       0.52E+00   18.3                     -193.4228529763
    31 OT CG       0.42E+00   32.0     0.00002696      -193.4228529763 -3.67E-06
    32 OT LS       0.58E+00   18.2                     -193.4228557495
    33 OT LS       0.45E+00   17.4                     -193.4228555517
    34 OT CG       0.36E+00   30.1     0.00002018      -193.4228557701 -2.79E-06
    35 OT LS       0.51E+00   18.1                     -193.4228577579
    36 OT LS       0.87E+00   19.2                     -193.4228582599
    37 OT CG       0.70E+00   30.5     0.00002000      -193.4228587775 -3.01E-06
    38 OT LS       0.98E+00   17.2                     -193.4228612831
    39 OT LS       0.74E+00   17.6                     -193.4228610478
    40 OT CG       0.60E+00   30.4     0.00002566      -193.4228612932 -2.52E-06
    41 OT LS       0.83E+00   19.1                     -193.4228645149
    42 OT LS       0.58E+00   18.5                     -193.4228638707
    43 OT CG       0.46E+00   29.3     0.00002634      -193.4228645184 -3.23E-06
    44 OT LS       0.64E+00   17.9                     -193.4228685309
    45 OT LS       0.88E+00   18.2                     -193.4228693360
    46 OT CG       0.70E+00   31.0     0.00002677      -193.4228696890 -5.17E-06
    47 OT LS       0.98E+00   17.3                     -193.4228734403
    48 OT LS       0.63E+00   17.9                     -193.4228723145
    49 OT CG       0.51E+00   30.3     0.00002811      -193.4228734887 -3.80E-06
    50 OT LS       0.71E+00   18.1                     -193.4228777106
    51 OT LS       0.69E+00   18.6                     -193.4228780416
    52 OT CG       0.55E+00   31.2     0.00003326      -193.4228780424 -4.55E-06
    53 OT LS       0.78E+00   18.4                     -193.4228862592
    54 OT LS       0.16E+01   17.4                     -193.4228886025
    55 OT CG       0.13E+01   28.6     0.00009431      -193.4228948636 -1.68E-05
    56 OT LS       0.65E+00   18.9                     -193.4222693414
    57 OT LS       0.21E+00   18.4                     -193.4228145427
    58 OT CG       0.17E+00   30.3     0.00013365      -193.4229317553 -3.69E-05
    59 OT LS       0.24E+00   18.7                     -193.4229729506
    60 OT LS       0.28E+00   19.0                     -193.4229793241

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999878        0.0000000122
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000122
  Total charge density g-space grids:           3.0000000122

  Overlap energy of the core charge distribution:               0.00000009875568
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.36712864877251
  Hartree energy:                                             173.51310585499704
  Exchange-correlation energy:                                -40.18699514970862

  Total energy:                                              -193.42297932413285

  outer SCF iter =    3 RMS gradient =   0.13E-03 energy =       -193.4229793241

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   49.8     0.00009944      -193.4229804697 -4.87E-05
     2 OT LS       0.17E+00   17.4                     -193.4229977975
     3 OT LS       0.46E+00   17.8                     -193.4230032908
     4 OT CG       0.37E+00   30.4     0.00010084      -193.4230187799 -3.83E-05
     5 OT LS       0.52E+00   19.2                     -193.4230547819
     6 OT LS       0.45E+00   19.1                     -193.4230548902
     7 OT CG       0.36E+00   29.7     0.00006121      -193.4230558362 -3.71E-05
     8 OT LS       0.50E+00   17.5                     -193.4230741610
     9 OT LS       0.10E+01   17.9                     -193.4230792719
    10 OT CG       0.81E+00   31.3     0.00006988      -193.4230869327 -3.11E-05
    11 OT LS       0.11E+01   19.2                     -193.4231389496
    12 OT LS       0.15E+01   18.0                     -193.4231494651
    13 OT CG       0.12E+01   29.1     0.00016910      -193.4231545940 -6.77E-05
    14 OT LS       0.62E+00   18.2                     -193.4224595179
    15 OT LS       0.29E+00   18.2                     -193.4231339876
    16 OT CG       0.23E+00   31.8     0.00009255      -193.4232252782 -7.07E-05
    17 OT LS       0.32E+00   17.6                     -193.4232546054
    18 OT LS       0.53E+00   17.9                     -193.4232617726
    19 OT CG       0.43E+00   30.5     0.00007223      -193.4232685738 -4.33E-05
    20 OT LS       0.60E+00   19.0                     -193.4232963047
    21 OT LS       0.52E+00   19.2                     -193.4232967637
    22 OT CG       0.42E+00   29.0     0.00007841      -193.4232973181 -2.87E-05
    23 OT LS       0.59E+00   18.1                     -193.4233359844
    24 OT LS       0.10E+01   18.3                     -193.4233459569
    25 OT CG       0.83E+00   31.9     0.00013077      -193.4233563119 -5.90E-05
    26 OT LS       0.41E+00   17.9                     -193.4233027377
    27 OT LS       0.34E+00   17.2                     -193.4234054598
    28 OT CG       0.27E+00   30.1     0.00009727      -193.4234079923 -5.17E-05
    29 OT LS       0.38E+00   17.4                     -193.4234487319
    30 OT LS       0.66E+00   18.5                     -193.4234590889
    31 OT CG       0.53E+00   31.1     0.00009807      -193.4234694961 -6.15E-05
    32 OT LS       0.74E+00   18.6                     -193.4235169970
    33 OT LS       0.49E+00   17.5                     -193.4235053537
    34 OT CG       0.40E+00   28.6     0.00008909      -193.4235171621 -4.77E-05
    35 OT LS       0.55E+00   18.1                     -193.4235598868
    36 OT LS       0.61E+00   18.6                     -193.4235656033
    37 OT CG       0.49E+00   30.7     0.00011822      -193.4235660954 -4.89E-05
    38 OT LS       0.69E+00   18.2                     -193.4235875906
    39 OT LS       0.29E+00   19.1                     -193.4235333300
    40 OT CG       0.23E+00   30.5     0.00008105      -193.4236057942 -3.97E-05
    41 OT LS       0.33E+00   17.3                     -193.4236347013
    42 OT LS       0.83E+00   17.5                     -193.4236436021
    43 OT CG       0.66E+00   30.1     0.00010227      -193.4236661747 -6.04E-05
    44 OT LS       0.93E+00   18.7                     -193.4237394740
    45 OT LS       0.69E+00   18.9                     -193.4237312568
    46 OT CG       0.55E+00   29.9     0.00011642      -193.4237395916 -7.34E-05
    47 OT LS       0.78E+00   17.6                     -193.4237637671
    48 OT LS       0.33E+00   18.0                     -193.4237023206
    49 OT CG       0.26E+00   30.2     0.00009114      -193.4237844175 -4.48E-05
    50 OT LS       0.37E+00   19.2                     -193.4238251549
    51 OT LS       0.89E+00   19.1                     -193.4238374600
    52 OT CG       0.71E+00   29.8     0.00012185      -193.4238629856 -7.86E-05
    53 OT LS       0.99E+00   17.3                     -193.4239024558
    54 OT LS       0.45E+00   18.0                     -193.4238354347
    55 OT CG       0.36E+00   30.5     0.00011697      -193.4239235015 -6.05E-05
    56 OT LS       0.50E+00   19.1                     -193.4239813183
    57 OT LS       0.42E+00   19.1                     -193.4239804664
    58 OT CG       0.34E+00   28.7     0.00010602      -193.4239826386 -5.91E-05
    59 OT LS       0.47E+00   18.0                     -193.4240396407
    60 OT LS       0.59E+00   18.1                     -193.4240495453

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9994398801        0.0005601199
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0005601199
  Total charge density g-space grids:           3.0005601199

  Overlap energy of the core charge distribution:               0.00000009875568
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.37280291541498
  Hartree energy:                                             173.50652509857167
  Exchange-correlation energy:                                -40.18715888108357

  Total energy:                                              -193.42404954529070

  outer SCF iter =    4 RMS gradient =   0.11E-03 energy =       -193.4240495453

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   49.7     0.00384077      -193.4240521777 -6.95E-05
     2 OT LS       0.60E-01   19.3                     -193.3227324530
     3 OT LS       0.24E+00   17.7                     -193.3700682146
     4 OT CG       0.19E+00   29.1     0.00596249      -193.2537022821  1.70E-01
     5 OT LS       0.27E+00   18.3                     -193.5418968562
     6 OT LS       0.54E+00   18.4                     -193.9456306687
     7 OT CG       0.43E+00   31.8     0.01252532      -194.7155258669 -1.46E+00
     8 OT LS       0.22E+00   18.1                     -194.6897221234
     9 OT LS       0.21E+00   17.4                     -194.9423849273
    10 OT CG       0.17E+00   30.3     0.00367329      -194.9429617337 -2.27E-01
    11 OT LS       0.23E+00   18.3                     -194.9515922945
    12 OT LS       0.16E+00   19.1                     -194.9493909359
    13 OT CG       0.12E+00   30.4     0.00203772      -194.9516426246 -8.68E-03
    14 OT LS       0.62E-01   17.5                     -194.9506400353
    15 OT LS       0.12E-02   17.9                     -194.9513493966
    16 OT CG       0.99E-03   31.2     0.00203313      -194.9516409287  1.70E-06
    17 OT LS       0.50E-03   19.0                     -194.9516394666
    18 OT LS       0.99E-05   17.3                     -194.9516402113
    19 OT CG       0.79E-05   30.0     0.00203309      -194.9516409146  1.41E-08
    20 OT LS       0.40E-05   18.3                     -194.9516409033
    21 OT LS       0.79E-07   18.0                     -194.9516409090
    22 OT CG       0.64E-07   30.9     0.00203309      -194.9516409145  1.13E-10
    23 OT LS       0.32E-07   18.4                     -194.9516409144
    24 OT LS       0.64E-09   18.5                     -194.9516409144
    25 OT CG       0.51E-09   28.5     0.00203309      -194.9516409145  8.53E-13
    26 OT LS       0.25E-09   17.5                     -194.9516409145
    27 OT LS       0.10E-08   18.3                     -194.9516409145
    28 OT CG       0.81E-09   30.3     0.00203309      -194.9516409145  1.51E-12
    29 OT LS       0.41E-09   18.2                     -194.9516409145
    30 OT LS       0.16E-08   18.5                     -194.9516409145
    31 OT CG       0.13E-08   32.3     0.00203309      -194.9516409145  2.27E-12
    32 OT LS       0.65E-09   18.2                     -194.9516409145
    33 OT LS       0.26E-08   17.2                     -194.9516409145
    34 OT CG       0.21E-08   29.8     0.00203309      -194.9516409145  3.67E-12
    35 OT LS       0.10E-08   18.1                     -194.9516409145
    36 OT LS       0.42E-08   19.0                     -194.9516409145
    37 OT CG       0.33E-08   30.9     0.00203309      -194.9516409145  5.97E-12
    38 OT LS       0.17E-08   17.4                     -194.9516409145
    39 OT LS       0.67E-08   17.3                     -194.9516409145
    40 OT CG       0.53E-08   30.3     0.00203309      -194.9516409145  9.44E-12
    41 OT LS       0.27E-08   18.6                     -194.9516409145
    42 OT LS       0.53E-10   19.2                     -194.9516409145
    43 OT CG       0.43E-10   30.4     0.00203309      -194.9516409145  1.14E-13
    44 OT LS       0.60E-10   17.3                     -194.9516409145
    45 OT LS       0.25E-10   17.6                     -194.9516409145
    46 OT CG       0.20E-10   30.9     0.00203309      -194.9516409145 -2.84E-14
    47 OT LS       0.99E-11   18.9                     -194.9516409145
    48 OT LS       0.40E-10   19.2                     -194.9516409145
    49 OT CG       0.32E-10   28.7     0.00203309      -194.9516409145  8.53E-14
    50 OT LS       0.45E-10   18.3                     -194.9516409145
    51 OT LS       0.89E-10   18.2                     -194.9516409145
    52 OT CG       0.71E-10   31.4     0.00203309      -194.9516409145  1.71E-13
    53 OT LS       0.36E-10   18.3                     -194.9516409145
    54 OT LS       0.14E-09   17.4                     -194.9516409145
    55 OT CG       0.11E-09   30.1     0.00203309      -194.9516409145  1.14E-13
    56 OT LS       0.57E-10   18.2                     -194.9516409145
    57 OT LS       0.23E-09   19.2                     -194.9516409145
    58 OT CG       0.18E-09   30.6     0.00203309      -194.9516409145  3.98E-13
    59 OT LS       0.91E-10   17.1                     -194.9516409145
    60 OT LS       0.36E-09   17.9                     -194.9516409145

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.1626211904       -0.1626211904
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.8373788096
  Total charge density g-space grids:           2.8373788096

  Overlap energy of the core charge distribution:               0.00000009875568
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.87170026007803
  Hartree energy:                                             172.71142979441359
  Exchange-correlation energy:                                -40.41855229075603

  Total energy:                                              -194.95164091445815

  outer SCF iter =    5 RMS gradient =   0.20E-02 energy =       -194.9516409145

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   48.8     0.00188107      -194.9516409145  4.55E-13
     2 OT LS       0.60E-01   18.9                     -194.9484998721
     3 OT LS       0.12E-02   18.4                     -194.9501877238
     4 OT CG       0.96E-03   29.0     0.00187844      -194.9516141439  2.68E-05
     5 OT LS       0.48E-03   18.7                     -194.9515925853
     6 OT LS       0.96E-05   17.6                     -194.9516033720
     7 OT CG       0.77E-05   30.6     0.00187842      -194.9516139286  2.15E-07
     8 OT LS       0.38E-05   18.6                     -194.9516137564
     9 OT LS       0.77E-07   18.5                     -194.9516138425
    10 OT CG       0.61E-07   29.2     0.00187842      -194.9516139269  1.72E-09
    11 OT LS       0.31E-07   17.5                     -194.9516139255
    12 OT LS       0.61E-09   17.6                     -194.9516139262
    13 OT CG       0.49E-09   31.4     0.00187842      -194.9516139269  1.38E-11
    14 OT LS       0.25E-09   17.8                     -194.9516139269
    15 OT LS       0.49E-11   18.1                     -194.9516139269
    16 OT CG       0.39E-11   31.5     0.00187842      -194.9516139269  1.14E-13
    17 OT LS       0.20E-11   19.2                     -194.9516139269
    18 OT LS       0.79E-11   17.8                     -194.9516139269
    19 OT CG       0.63E-11   28.9     0.00187842      -194.9516139269  1.71E-13
    20 OT LS       0.31E-11   18.2                     -194.9516139269
    21 OT LS       0.13E-10   18.1                     -194.9516139269
    22 OT CG       0.10E-10   31.8     0.00187842      -194.9516139269  2.84E-13
    23 OT LS       0.50E-11   18.2                     -194.9516139269
    24 OT LS       0.20E-10   17.3                     -194.9516139269
    25 OT CG       0.16E-10   29.9     0.00187842      -194.9516139269  4.26E-13
    26 OT LS       0.81E-11   18.1                     -194.9516139269
    27 OT LS       0.32E-10   18.8                     -194.9516139269
    28 OT CG       0.26E-10   31.9     0.00187842      -194.9516139269  7.96E-13
    29 OT LS       0.13E-10   17.8                     -194.9516139269
    30 OT LS       0.26E-12   17.9                     -194.9516139269
    31 OT CG       0.21E-12   29.6     0.00187842      -194.9516139269 -5.68E-14
    32 OT LS       0.29E-12   18.1                     -194.9516139269
    33 OT LS       0.58E-12   18.7                     -194.9516139269
    34 OT CG       0.46E-12   31.9     0.00187842      -194.9516139269  2.84E-14
    35 OT LS       0.65E-12   17.6                     -194.9516139269
    36 OT LS       0.23E-12   17.2                     -194.9516139269
    37 OT CG       0.18E-12   30.3     0.00187842      -194.9516139269 -2.84E-14
    38 OT LS       0.92E-13   18.3                     -194.9516139269
    39 OT LS       0.37E-12   19.0                     -194.9516139269
    40 OT CG       0.30E-12   30.3     0.00187842      -194.9516139269  2.84E-14
    41 OT LS       0.41E-12   17.3                     -194.9516139269
    42 OT LS       0.15E-12   17.8                     -194.9516139269
    43 OT CG       0.12E-12   30.3     0.00187842      -194.9516139269  2.84E-14
    44 OT LS       0.59E-13   19.0                     -194.9516139269
    45 OT LS       0.24E-12   19.2                     -194.9516139269
    46 OT CG       0.19E-12   28.6     0.00187842      -194.9516139269  2.84E-14
    47 OT LS       0.26E-12   18.0                     -194.9516139269
    48 OT LS       0.53E-12   18.0                     -194.9516139269
    49 OT CG       0.42E-12   30.9     0.00187842      -194.9516139269 -2.84E-14
    50 OT LS       0.21E-12   19.0                     -194.9516139269
    51 OT LS       0.85E-12   17.2                     -194.9516139269
    52 OT CG       0.68E-12   30.1     0.00187842      -194.9516139269  2.84E-14
    53 OT LS       0.34E-12   18.2                     -194.9516139269
    54 OT LS       0.14E-11   19.2                     -194.9516139269
    55 OT CG       0.11E-11   29.6     0.00187842      -194.9516139269  2.84E-14
    56 OT LS       0.54E-12   17.9                     -194.9516139269
    57 OT LS       0.22E-11   18.4                     -194.9516139269
    58 OT CG       0.17E-11   30.3     0.00187842      -194.9516139269  2.84E-14
    59 OT LS       0.87E-12   18.5                     -194.9516139269
    60 OT LS       0.43E-12   18.6                     -194.9516139269

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.1625680904       -0.1625680904
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.8374319096
  Total charge density g-space grids:           2.8374319096

  Overlap energy of the core charge distribution:               0.00000009875568
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.87126033214324
  Hartree energy:                                             172.71177871357693
  Exchange-correlation energy:                                -40.41843429440101

  Total energy:                                              -194.95161392687464

  outer SCF iter =    6 RMS gradient =   0.19E-02 energy =       -194.9516139269
  outer SCF loop FAILED to converge after    6 iterations or  360 steps


 *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***


  Integrated absolute spin density  :                               3.5230358212
  Ideal and single determinant S**2 :                    3.750000       1.662307

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -194.951613926874643


 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -194.9516139269
  Real energy change         =         0.8142659211
  Predicted change in energy =        -0.0674886367
  Scaling factor             =         0.0000000000
  Step size                  =         0.3800153518
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =             8042.773

  Convergence check :
  Max. step size             =         0.3800153518
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1189115771
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0640307229
  Conv. limit for gradients  =         0.0001000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0197770164
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 Spin 1

 Number of electrons:                                                         39
 Number of occupied orbitals:                                                 39
 Number of molecular orbitals:                                                39

 Spin 2

 Number of electrons:                                                         36
 Number of occupied orbitals:                                                 36
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                226
 Number of independent orbital functions:                                    226

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   24.4     0.03817249      -190.6077613807 -1.91E+02
     2 OT LS       0.17E+00   17.5                     -192.9564794359
     3 OT LS       0.15E+00   18.8                     -192.9896322115
     4 OT CG       0.12E+00   30.0     0.01694855      -193.0574892143 -2.45E+00
     5 OT LS       0.16E+00   18.2                     -193.2903447112
     6 OT LS       0.99E-01   18.7                     -193.1917182062
     7 OT CG       0.79E-01   32.0     0.01017701      -193.2993603375 -2.42E-01
     8 OT LS       0.11E+00   17.4                     -193.3935771434
     9 OT LS       0.12E+00   17.3                     -193.4062531706
    10 OT CG       0.98E-01   29.9     0.00515448      -193.4073311741 -1.08E-01
    11 OT LS       0.14E+00   18.1                     -193.4313906843
    12 OT LS       0.11E+00   19.1                     -193.4294711319
    13 OT CG       0.85E-01   30.8     0.00304931      -193.4315398659 -2.42E-02
    14 OT LS       0.12E+00   17.1                     -193.4412844276
    15 OT LS       0.15E+00   17.4                     -193.4431029130
    16 OT CG       0.12E+00   30.6     0.00184679      -193.4437315801 -1.22E-02
    17 OT LS       0.17E+00   18.7                     -193.4472786271
    18 OT LS       0.12E+00   19.0                     -193.4466856880
    19 OT CG       0.98E-01   29.8     0.00105986      -193.4472787740 -3.55E-03
    20 OT LS       0.14E+00   17.1                     -193.4483987884
    21 OT LS       0.12E+00   17.4                     -193.4484244945
    22 OT CG       0.98E-01   30.4     0.00070420      -193.4484432916 -1.16E-03
    23 OT LS       0.14E+00   19.3                     -193.4490139332
    24 OT LS       0.16E+00   19.1                     -193.4491020302
    25 OT CG       0.13E+00   28.5     0.00048103      -193.4491164351 -6.73E-04
    26 OT LS       0.18E+00   18.2                     -193.4494386196
    27 OT LS       0.18E+00   18.3                     -193.4494662646
    28 OT CG       0.14E+00   31.6     0.00046706      -193.4494662802 -3.50E-04
    29 OT LS       0.20E+00   18.0                     -193.4497740475
    30 OT LS       0.17E+00   17.4                     -193.4497736290
    31 OT CG       0.14E+00   30.2     0.00041111      -193.4497827067 -3.16E-04
    32 OT LS       0.19E+00   18.4                     -193.4500438409
    33 OT LS       0.21E+00   18.9                     -193.4500752740
    34 OT CG       0.16E+00   30.0     0.00038368      -193.4500766093 -2.94E-04
    35 OT LS       0.23E+00   17.7                     -193.4503173962
    36 OT LS       0.20E+00   18.6                     -193.4503187360
    37 OT CG       0.16E+00   29.8     0.00036892      -193.4503248983 -2.48E-04
    38 OT LS       0.22E+00   18.5                     -193.4505030202
    39 OT LS       0.15E+00   18.5                     -193.4504682492
    40 OT CG       0.12E+00   30.7     0.00031169      -193.4505031773 -1.78E-04
    41 OT LS       0.17E+00   17.3                     -193.4506499872
    42 OT LS       0.22E+00   17.3                     -193.4506771001
    43 OT CG       0.18E+00   29.7     0.00028932      -193.4506861392 -1.83E-04
    44 OT LS       0.25E+00   18.5                     -193.4508196559
    45 OT LS       0.19E+00   18.0                     -193.4508067639
    46 OT CG       0.15E+00   30.2     0.00027285      -193.4508201387 -1.34E-04
    47 OT LS       0.21E+00   18.9                     -193.4509188700
    48 OT LS       0.16E+00   19.0                     -193.4509067928
    49 OT CG       0.13E+00   28.5     0.00021327      -193.4509189904 -9.89E-05
    50 OT LS       0.18E+00   17.4                     -193.4509806516
    51 OT LS       0.17E+00   17.8                     -193.4509857837
    52 OT CG       0.14E+00   31.1     0.00016173      -193.4509857923 -6.68E-05
    53 OT LS       0.19E+00   19.0                     -193.4510242213
    54 OT LS       0.18E+00   18.6                     -193.4510266650
    55 OT CG       0.15E+00   28.5     0.00014062      -193.4510267707 -4.10E-05
    56 OT LS       0.21E+00   18.0                     -193.4510500262
    57 OT LS       0.14E+00   18.3                     -193.4510445969
    58 OT CG       0.11E+00   31.6     0.00010524      -193.4510501145 -2.33E-05
    59 OT LS       0.16E+00   19.2                     -193.4510652060
    60 OT LS       0.20E+00   18.8                     -193.4510679828

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999961        0.0000000039
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000039
  Total charge density g-space grids:           3.0000000039

  Overlap energy of the core charge distribution:               0.00000009525807
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.11052467416093
  Hartree energy:                                             173.67724577308363
  Exchange-correlation energy:                                -40.12261974830390

  Total energy:                                              -193.45106798275071

  outer SCF iter =    1 RMS gradient =   0.11E-03 energy =       -193.4510679828

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   47.6     0.00006456      -193.4510688991 -1.88E-05
     2 OT LS       0.17E+00   18.0                     -193.4510765163
     3 OT LS       0.59E+00   18.1                     -193.4510790812
     4 OT CG       0.47E+00   31.1     0.00004500      -193.4510897225 -2.08E-05
     5 OT LS       0.66E+00   19.0                     -193.4510954508
     6 OT LS       0.37E+00   18.4                     -193.4510919438
     7 OT CG       0.29E+00   28.7     0.00004327      -193.4510959729 -6.25E-06
     8 OT LS       0.41E+00   18.2                     -193.4511043711
     9 OT LS       0.15E+01   18.3                     -193.4511072236
    10 OT CG       0.12E+01   31.8     0.00006859      -193.4511198558 -2.39E-05
    11 OT LS       0.17E+01   17.7                     -193.4511407802
    12 OT LS       0.77E+00   17.1                     -193.4511058441
    13 OT CG       0.61E+00   30.4     0.00007515      -193.4511507156 -3.09E-05
    14 OT LS       0.86E+00   18.2                     -193.4511771937
    15 OT LS       0.55E+00   19.0                     -193.4511689511
    16 OT CG       0.44E+00   30.6     0.00006886      -193.4511775358 -2.68E-05
    17 OT LS       0.61E+00   17.4                     -193.4511941970
    18 OT LS       0.41E+00   18.2                     -193.4511901969
    19 OT CG       0.33E+00   30.1     0.00004150      -193.4511942668 -1.67E-05
    20 OT LS       0.46E+00   18.9                     -193.4511996656
    21 OT LS       0.37E+00   18.3                     -193.4511994499
    22 OT CG       0.30E+00   28.9     0.00002872      -193.4511997449 -5.48E-06
    23 OT LS       0.42E+00   18.4                     -193.4512032706
    24 OT LS       0.95E+00   18.5                     -193.4512043130
    25 OT CG       0.76E+00   31.0     0.00003110      -193.4512064120 -6.67E-06
    26 OT LS       0.11E+01   17.3                     -193.4512104856
    27 OT LS       0.57E+00   18.2                     -193.4512073906
    28 OT CG       0.45E+00   30.0     0.00003036      -193.4512110518 -4.64E-06
    29 OT LS       0.63E+00   17.9                     -193.4512155592
    30 OT LS       0.63E+00   18.4                     -193.4512159392
    31 OT CG       0.50E+00   30.8     0.00003007      -193.4512159396 -4.89E-06
    32 OT LS       0.70E+00   18.4                     -193.4512203126
    33 OT LS       0.58E+00   17.1                     -193.4512202162
    34 OT CG       0.47E+00   28.7     0.00003004      -193.4512203999 -4.46E-06
    35 OT LS       0.65E+00   18.6                     -193.4512242081
    36 OT LS       0.50E+00   18.3                     -193.4512238713
    37 OT CG       0.40E+00   29.9     0.00002252      -193.4512242258 -3.83E-06
    38 OT LS       0.56E+00   18.6                     -193.4512270767
    39 OT LS       0.12E+01   19.2                     -193.4512278849
    40 OT CG       0.93E+00   29.8     0.00002922      -193.4512292279 -5.00E-06
    41 OT LS       0.13E+01   17.1                     -193.4512324872
    42 OT LS       0.62E+00   17.7                     -193.4512281524
    43 OT CG       0.49E+00   30.2     0.00003986      -193.4512336583 -4.43E-06
    44 OT LS       0.69E+00   19.0                     -193.4512436610
    45 OT LS       0.11E+01   19.3                     -193.4512459565
    46 OT CG       0.84E+00   29.1     0.00006038      -193.4512479043 -1.42E-05
    47 OT LS       0.12E+01   17.2                     -193.4513226276
    48 OT LS       0.24E+01   18.4                     -193.4513553848
    49 OT CG       0.19E+01   30.7     0.00016552      -193.4513596925 -1.12E-04
    50 OT LS       0.95E+00   19.0                     -193.4500705013
    51 OT LS       0.39E+00   18.3                     -193.4512615185
    52 OT CG       0.31E+00   29.0     0.00013327      -193.4514498625 -9.02E-05
    53 OT LS       0.43E+00   18.3                     -193.4515062598
    54 OT LS       0.39E+00   18.1                     -193.4515082604
    55 OT CG       0.31E+00   31.6     0.00007779      -193.4515088904 -5.90E-05
    56 OT LS       0.44E+00   17.4                     -193.4515318752
    57 OT LS       0.54E+00   17.4                     -193.4515358203
    58 OT CG       0.43E+00   29.7     0.00006715      -193.4515368034 -2.79E-05
    59 OT LS       0.61E+00   18.5                     -193.4515574649
    60 OT LS       0.58E+00   19.1                     -193.4515587548

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999961        0.0000000039
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000039
  Total charge density g-space grids:           3.0000000039

  Overlap energy of the core charge distribution:               0.00000009525807
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.09987105494963
  Hartree energy:                                             173.68594391425705
  Exchange-correlation energy:                                -40.12115504228198

  Total energy:                                              -193.45155875476667

  outer SCF iter =    2 RMS gradient =   0.67E-04 energy =       -193.4515587548

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   49.0     0.00006108      -193.4515588158 -2.20E-05
     2 OT LS       0.17E+00   18.0                     -193.4515652601
     3 OT LS       0.40E+00   18.0                     -193.4515671957
     4 OT CG       0.32E+00   31.2     0.00005301      -193.4515713608 -1.25E-05
     5 OT LS       0.44E+00   18.2                     -193.4515826604
     6 OT LS       0.63E+00   17.2                     -193.4515850657
     7 OT CG       0.51E+00   30.5     0.00006022      -193.4515864219 -1.51E-05
     8 OT LS       0.71E+00   17.8                     -193.4516066755
     9 OT LS       0.72E+00   18.2                     -193.4516085944
    10 OT CG       0.58E+00   30.8     0.00006999      -193.4516085975 -2.22E-05
    11 OT LS       0.81E+00   18.4                     -193.4516365066
    12 OT LS       0.69E+00   17.9                     -193.4516365447
    13 OT CG       0.55E+00   28.6     0.00008270      -193.4516373210 -2.87E-05
    14 OT LS       0.77E+00   17.3                     -193.4516895888
    15 OT LS       0.15E+01   18.6                     -193.4517037517
    16 OT CG       0.12E+01   28.1     0.00011576      -193.4517223208 -8.50E-05
    17 OT LS       0.59E+00   16.8                     -193.4516946311
    18 OT LS       0.53E+00   17.9                     -193.4517785663
    19 OT CG       0.43E+00   30.4     0.00009787      -193.4517795374 -5.72E-05
    20 OT LS       0.60E+00   19.1                     -193.4518112844
    21 OT LS       0.40E+00   19.2                     -193.4518041064
    22 OT CG       0.32E+00   28.4     0.00007254      -193.4518113901 -3.19E-05
    23 OT LS       0.45E+00   17.9                     -193.4518348276
    24 OT LS       0.88E+00   18.0                     -193.4518412608
    25 OT CG       0.71E+00   31.0     0.00010247      -193.4518506544 -3.93E-05
    26 OT LS       0.99E+00   19.0                     -193.4519434024
    27 OT LS       0.20E+01   18.1                     -193.4519696335
    28 OT CG       0.16E+01   28.7     0.00030056      -193.4519146684 -6.40E-05
    29 OT LS       0.82E+00   18.3                     -193.4358645384
    30 OT LS       0.16E-01   18.0                     -193.4476219437
    31 OT CG       0.13E-01   31.6     0.00030967      -193.4519209316 -6.26E-06
    32 OT LS       0.18E-01   19.1                     -193.4519418132
    33 OT LS       0.73E-01   17.2                     -193.4519499054
    34 OT CG       0.58E-01   28.7     0.00023581      -193.4520259027 -1.05E-04
    35 OT LS       0.82E-01   18.0                     -193.4520763317
    36 OT LS       0.33E+00   18.0                     -193.4520938984
    37 OT CG       0.26E+00   31.7     0.00012835      -193.4521890153 -1.63E-04
    38 OT LS       0.37E+00   18.2                     -193.4522429496
    39 OT LS       0.44E+00   17.3                     -193.4522516393
    40 OT CG       0.35E+00   29.9     0.00009734      -193.4522532720 -6.43E-05
    41 OT LS       0.49E+00   18.0                     -193.4522876178
    42 OT LS       0.46E+00   18.9                     -193.4522893677
    43 OT CG       0.36E+00   30.3     0.00008838      -193.4522895685 -3.63E-05
    44 OT LS       0.51E+00   17.4                     -193.4523287375
    45 OT LS       0.96E+00   18.2                     -193.4523392781
    46 OT CG       0.77E+00   30.1     0.00012845      -193.4523533460 -6.38E-05
    47 OT LS       0.11E+01   18.9                     -193.4525005275
    48 OT LS       0.11E+01   18.5                     -193.4525164217
    49 OT CG       0.90E+00   28.8     0.00016062      -193.4525166417 -1.63E-04
    50 OT LS       0.13E+01   18.2                     -193.4525299674
    51 OT LS       0.47E+00   18.1                     -193.4523330444
    52 OT CG       0.37E+00   31.1     0.00013201      -193.4526190299 -1.02E-04
    53 OT LS       0.52E+00   17.2                     -193.4526780408
    54 OT LS       0.40E+00   17.9                     -193.4526730878
    55 OT CG       0.32E+00   29.8     0.00008472      -193.4526783431 -5.93E-05
    56 OT LS       0.45E+00   17.7                     -193.4527047884
    57 OT LS       0.50E+00   18.5                     -193.4527082775
    58 OT CG       0.40E+00   30.6     0.00006254      -193.4527085410 -3.02E-05
    59 OT LS       0.56E+00   18.5                     -193.4527242933
    60 OT LS       0.50E+00   17.2                     -193.4527246883

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999938        0.0000000062
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000062
  Total charge density g-space grids:           3.0000000062

  Overlap energy of the core charge distribution:               0.00000009525807
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.08516529363095
  Hartree energy:                                             173.69764862742431
  Exchange-correlation energy:                                -40.11931992766667

  Total energy:                                              -193.45272468830274

  outer SCF iter =    3 RMS gradient =   0.63E-04 energy =       -193.4527246883

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   46.0     0.00004908      -193.4527249340 -1.64E-05
     2 OT LS       0.17E+00   18.4                     -193.4527291644
     3 OT LS       0.44E+00   18.6                     -193.4527304838
     4 OT CG       0.35E+00   29.7     0.00004665      -193.4527339331 -9.00E-06
     5 OT LS       0.49E+00   18.3                     -193.4527435207
     6 OT LS       0.67E+00   19.1                     -193.4527454495
     7 OT CG       0.54E+00   30.3     0.00004756      -193.4527463293 -1.24E-05
     8 OT LS       0.75E+00   17.5                     -193.4527576881
     9 OT LS       0.60E+00   17.3                     -193.4527570143
    10 OT CG       0.48E+00   29.9     0.00004710      -193.4527577999 -1.15E-05
    11 OT LS       0.67E+00   18.9                     -193.4527664208
    12 OT LS       0.46E+00   18.8                     -193.4527645473
    13 OT CG       0.36E+00   29.3     0.00002722      -193.4527664409 -8.64E-06
    14 OT LS       0.51E+00   17.0                     -193.4527697744
    15 OT LS       0.62E+00   18.1                     -193.4527703355
    16 OT CG       0.50E+00   30.4     0.00001700      -193.4527704667 -4.03E-06
    17 OT LS       0.70E+00   19.0                     -193.4527716698
    18 OT LS       0.46E+00   19.0                     -193.4527713469
    19 OT CG       0.37E+00   28.4     0.00001528      -193.4527716792 -1.21E-06
    20 OT LS       0.51E+00   17.9                     -193.4527729799
    21 OT LS       0.88E+00   18.1                     -193.4527733072
    22 OT CG       0.70E+00   32.0     0.00002298      -193.4527736409 -1.96E-06
    23 OT LS       0.98E+00   18.2                     -193.4527779296
    24 OT LS       0.96E+00   17.3                     -193.4527782617
    25 OT CG       0.77E+00   30.0     0.00004367      -193.4527782640 -4.62E-06
    26 OT LS       0.38E+00   18.1                     -193.4527769457
    27 OT LS       0.36E+00   19.1                     -193.4527843766
    28 OT CG       0.29E+00   29.6     0.00002781      -193.4527843917 -6.13E-06
    29 OT LS       0.41E+00   17.5                     -193.4527872699
    30 OT LS       0.46E+00   18.2                     -193.4527876664
    31 OT CG       0.37E+00   31.1     0.00001816      -193.4527877050 -3.31E-06
    32 OT LS       0.51E+00   18.9                     -193.4527892220
    33 OT LS       0.45E+00   17.3                     -193.4527892466
    34 OT CG       0.36E+00   29.9     0.00001843      -193.4527892768 -1.57E-06
    35 OT LS       0.50E+00   18.2                     -193.4527913354
    36 OT LS       0.90E+00   17.5                     -193.4527918717
    37 OT CG       0.72E+00   30.9     0.00002732      -193.4527925010 -3.22E-06
    38 OT LS       0.10E+01   18.5                     -193.4527985944
    39 OT LS       0.88E+00   18.5                     -193.4527986694
    40 OT CG       0.71E+00   28.5     0.00005636      -193.4527988020 -6.30E-06
    41 OT LS       0.35E+00   17.3                     -193.4527769653
    42 OT LS       0.23E+00   18.1                     -193.4528032817
    43 OT CG       0.18E+00   30.0     0.00002789      -193.4528052038 -6.40E-06
    44 OT LS       0.26E+00   18.0                     -193.4528075779
    45 OT LS       0.60E+00   18.1                     -193.4528082896
    46 OT CG       0.48E+00   31.9     0.00002127      -193.4528098187 -4.61E-06
    47 OT LS       0.67E+00   18.4                     -193.4528121336
    48 OT LS       0.47E+00   17.2                     -193.4528117064
    49 OT CG       0.38E+00   29.4     0.00001741      -193.4528121346 -2.32E-06
    50 OT LS       0.53E+00   17.8                     -193.4528145027
    51 OT LS       0.12E+01   18.4                     -193.4528152038
    52 OT CG       0.96E+00   31.7     0.00003657      -193.4528166124 -4.48E-06
    53 OT LS       0.48E+00   17.3                     -193.4528027197
    54 OT LS       0.31E+00   17.2                     -193.4528191903
    55 OT CG       0.24E+00   29.6     0.00002496      -193.4528204634 -3.85E-06
    56 OT LS       0.34E+00   18.1                     -193.4528229561
    57 OT LS       0.56E+00   19.2                     -193.4528235604
    58 OT CG       0.44E+00   31.6     0.00001974      -193.4528240976 -3.63E-06
    59 OT LS       0.62E+00   17.2                     -193.4528267110
    60 OT LS       0.62E+00   17.3                     -193.4528269373

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999955065        0.0000044935
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000044934
  Total charge density g-space grids:           3.0000044934

  Overlap energy of the core charge distribution:               0.00000009525807
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.10198922120424
  Hartree energy:                                             173.68316572134898
  Exchange-correlation energy:                                -40.12176319818629

  Total energy:                                              -193.45282693732440

  outer SCF iter =    4 RMS gradient =   0.20E-04 energy =       -193.4528269373

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   48.0     0.00061178      -193.4528269374 -2.84E-06
     2 OT LS       0.60E-01   18.2                     -193.4506348387
     3 OT LS       0.24E+00   19.0                     -193.4515722997
     4 OT CG       0.19E+00   30.5     0.00072395      -193.4497153964  3.11E-03
     5 OT LS       0.27E+00   17.2                     -193.4519224859
     6 OT LS       0.54E+00   17.3                     -193.4548054551
     7 OT CG       0.43E+00   30.0     0.00093493      -193.4737023240 -2.40E-02
     8 OT LS       0.60E+00   18.7                     -193.5444634008
     9 OT LS       0.12E+01   18.9                     -193.5846902020
    10 OT CG       0.96E+00   28.9     0.00215076      -193.7610493250 -2.87E-01
    11 OT LS       0.48E+00   17.8                     -193.3029017822
    12 OT LS       0.38E+00   18.1                     -194.0992514933
    13 OT CG       0.31E+00   30.7     0.01072085      -194.2098993313 -4.49E-01
    14 OT LS       0.43E+00   18.9                     -194.3382786956
    15 OT LS       0.20E+00   17.2                     -194.1248633596
    16 OT CG       0.16E+00   30.1     0.00565973      -194.3999492696 -1.90E-01
    17 OT LS       0.22E+00   18.3                     -194.4254260035
    18 OT LS       0.11E+00   18.8                     -194.4041126535
    19 OT CG       0.91E-01   29.9     0.00186498      -194.4300396996 -3.01E-02
    20 OT LS       0.13E+00   17.6                     -194.4354601309
    21 OT LS       0.22E+00   18.5                     -194.4368309158
    22 OT CG       0.17E+00   29.9     0.00153022      -194.4382697450 -8.23E-03
    23 OT LS       0.24E+00   18.6                     -194.4458506772
    24 OT LS       0.36E+00   18.4                     -194.4475347161
    25 OT CG       0.29E+00   30.6     0.00203491      -194.4486237342 -1.04E-02
    26 OT LS       0.41E+00   17.4                     -194.4630858615
    27 OT LS       0.35E+00   17.5                     -194.4630786839
    28 OT CG       0.28E+00   29.5     0.00330470      -194.4635021666 -1.49E-02
    29 OT LS       0.39E+00   18.4                     -194.4896559871
    30 OT LS       0.26E+00   18.0                     -194.4837687407
    31 OT CG       0.21E+00   30.8     0.00386550      -194.4897283215 -2.62E-02
    32 OT LS       0.30E+00   19.1                     -194.5329471331
    33 OT LS       0.48E+00   19.0                     -194.5433421011
    34 OT CG       0.38E+00   28.9     0.00578025      -194.5522077692 -6.25E-02
    35 OT LS       0.53E+00   17.6                     -194.6512472099
    36 OT LS       0.38E+00   18.2                     -194.6350499907
    37 OT CG       0.30E+00   31.2     0.00717735      -194.6512783896 -9.91E-02
    38 OT LS       0.43E+00   19.2                     -194.9652190032
    39 OT LS       0.85E+00   18.5                     -195.1592792013
    40 OT CG       0.68E+00   28.6     0.03155958      -195.6696351673 -1.02E+00
    41 OT LS       0.34E+00   18.3                     -194.2780708351
    42 OT LS       0.68E-02   18.3                     -195.2917871765
    43 OT CG       0.54E-02   31.6     0.02813267      -195.7781136723 -1.08E-01
    44 OT LS       0.76E-02   19.3                     -195.8482302646
    45 OT LS       0.30E-01   17.4                     -195.8746677454
    46 OT CG       0.24E-01   29.3     0.01798142      -196.1001262252 -3.22E-01
    47 OT LS       0.34E-01   18.3                     -196.2234627571
    48 OT LS       0.14E+00   18.3                     -196.2670950137
    49 OT CG       0.11E+00   31.9     0.01175751      -196.5506210803 -4.50E-01
    50 OT LS       0.15E+00   17.8                     -196.7583001931
    51 OT LS       0.21E+00   17.5                     -196.8014082166
    52 OT CG       0.17E+00   30.8     0.01038079      -196.8264104262 -2.76E-01
    53 OT LS       0.24E+00   18.8                     -196.9898889503
    54 OT LS       0.18E+00   19.2                     -196.9695152278
    55 OT CG       0.14E+00   29.7     0.00632984      -196.9899581035 -1.64E-01
    56 OT LS       0.20E+00   17.8                     -197.0664890246
    57 OT LS       0.31E+00   18.3                     -197.0843646937
    58 OT CG       0.25E+00   31.0     0.00595860      -197.0965749968 -1.07E-01
    59 OT LS       0.35E+00   19.1                     -197.1457347239
    60 OT LS       0.18E+00   17.5                     -197.1070705680

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.6128896465       -0.6128896465
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.3871103534
  Total charge density g-space grids:           2.3871103534

  Overlap energy of the core charge distribution:               0.00000009525807
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    129.13715821769563
  Hartree energy:                                             173.59043085620650
  Exchange-correlation energy:                                -40.71844096017353

  Total energy:                                              -197.10707056796275

  outer SCF iter =    5 RMS gradient =   0.60E-02 energy =       -197.1070705680

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   48.6     0.00943073      -197.1520199329 -5.54E-02
     2 OT LS       0.60E-01   18.2                     -196.9802964265
     3 OT LS       0.12E-02   19.2                     -197.0695601220
     4 OT CG       0.96E-03   29.8     0.00942146      -197.1504384521  1.58E-03
     5 OT LS       0.48E-03   18.0                     -197.1491691990
     6 OT LS       0.96E-05   18.6                     -197.1498040460
     7 OT CG       0.77E-05   30.2     0.00942139      -197.1504257683  1.27E-05
     8 OT LS       0.38E-05   18.6                     -197.1504156210
     9 OT LS       0.77E-07   18.6                     -197.1504206946
    10 OT CG       0.61E-07   30.4     0.00942138      -197.1504256668  1.01E-07
    11 OT LS       0.31E-07   17.4                     -197.1504255856
    12 OT LS       0.12E-06   17.3                     -197.1504256262
    13 OT CG       0.98E-07   30.1     0.00942138      -197.1504255045  1.62E-07
    14 OT LS       0.49E-07   18.7                     -197.1504253746
    15 OT LS       0.20E-06   18.0                     -197.1504254395
    16 OT CG       0.16E-06   30.7     0.00942138      -197.1504252447  2.60E-07
    17 OT LS       0.79E-07   19.1                     -197.1504250369
    18 OT LS       0.16E-08   18.9                     -197.1504251408
    19 OT CG       0.13E-08   28.3     0.00942138      -197.1504252426  2.08E-09
    20 OT LS       0.63E-09   17.9                     -197.1504252409
    21 OT LS       0.25E-08   18.4                     -197.1504252418
    22 OT CG       0.20E-08   30.9     0.00942138      -197.1504252393  3.33E-09
    23 OT LS       0.10E-08   18.9                     -197.1504252366
    24 OT LS       0.81E-08   18.3                     -197.1504252379
    25 OT CG       0.64E-08   28.9     0.00942138      -197.1504252286  1.06E-08
    26 OT LS       0.32E-08   18.5                     -197.1504252201
    27 OT LS       0.13E-07   18.3                     -197.1504252244
    28 OT CG       0.10E-07   32.0     0.00942138      -197.1504252116  1.70E-08
    29 OT LS       0.52E-08   19.3                     -197.1504251980
    30 OT LS       0.10E-09   18.0                     -197.1504252048
    31 OT CG       0.82E-10   28.3     0.00942138      -197.1504252115  1.36E-10
    32 OT LS       0.41E-10   18.2                     -197.1504252114
    33 OT LS       0.16E-09   18.3                     -197.1504252114
    34 OT CG       0.13E-09   31.0     0.00942138      -197.1504252113  2.18E-10
    35 OT LS       0.66E-10   19.1                     -197.1504252111
    36 OT LS       0.26E-09   17.5                     -197.1504252112
    37 OT CG       0.21E-09   28.9     0.00942138      -197.1504252109  3.49E-10
    38 OT LS       0.11E-09   18.2                     -197.1504252106
    39 OT LS       0.42E-09   18.2                     -197.1504252108
    40 OT CG       0.34E-09   31.7     0.00942138      -197.1504252104  5.58E-10
    41 OT LS       0.17E-09   17.8                     -197.1504252099
    42 OT LS       0.34E-11   17.3                     -197.1504252101
    43 OT CG       0.27E-11   30.2     0.00942138      -197.1504252103  4.46E-12
    44 OT LS       0.14E-11   18.4                     -197.1504252103
    45 OT LS       0.11E-10   19.0                     -197.1504252103
    46 OT CG       0.86E-11   29.8     0.00942138      -197.1504252103  1.43E-11
    47 OT LS       0.43E-11   17.3                     -197.1504252103
    48 OT LS       0.86E-13   18.4                     -197.1504252103
    49 OT CG       0.69E-13   29.3     0.00942138      -197.1504252103  5.68E-14
    50 OT LS       0.35E-13   18.9                     -197.1504252103
    51 OT LS       0.14E-12   18.7                     -197.1504252103
    52 OT CG       0.11E-12   30.8     0.00942138      -197.1504252103  2.27E-13
    53 OT LS       0.55E-13   18.0                     -197.1504252103
    54 OT LS       0.19E-12   17.7                     -197.1504252103
    55 OT CG       0.15E-12   30.4     0.00942138      -197.1504252103  2.56E-13
    56 OT LS       0.77E-13   18.8                     -197.1504252103
    57 OT LS       0.31E-12   18.0                     -197.1504252103
    58 OT CG       0.25E-12   30.3     0.00942138      -197.1504252103  3.69E-13
    59 OT LS       0.12E-12   19.1                     -197.1504252103
    60 OT LS       0.50E-12   18.9                     -197.1504252103

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.5880476816       -0.5880476816
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.4119523184
  Total charge density g-space grids:           2.4119523184

  Overlap energy of the core charge distribution:               0.00000009525807
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    128.65082791931610
  Hartree energy:                                             173.98603706355803
  Exchange-correlation energy:                                -40.67107151151549

  Total energy:                                              -197.15042521033271

  outer SCF iter =    6 RMS gradient =   0.94E-02 energy =       -197.1504252103
  outer SCF loop FAILED to converge after    6 iterations or  360 steps


 *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***


  Integrated absolute spin density  :                               7.8935819168
  Ideal and single determinant S**2 :                    3.750000       1.329949

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -197.150425210332230


 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -197.1504252103
  Real energy change         =        -2.1988112835
  Predicted change in energy =        -0.0409844007
  Scaling factor             =         0.0000000000
  Step size                  =         0.2548238761
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =             8015.984

  Convergence check :
  Max. step size             =         0.2548238761
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0783851155
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.2633733571
  Conv. limit for gradients  =         0.0001000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0834751311
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

  Step is scaled; Scaling factor =  0.00290

 Spin 1

 Number of electrons:                                                         39
 Number of occupied orbitals:                                                 39
 Number of molecular orbitals:                                                39

 Spin 2

 Number of electrons:                                                         36
 Number of occupied orbitals:                                                 36
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                226
 Number of independent orbital functions:                                    226

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   26.1     0.04607481      -188.7175380675 -1.89E+02
     2 OT LS       0.17E+00   18.4                     -191.4334100571
     3 OT LS       0.14E+00   19.3                     -191.3442677943
     4 OT CG       0.11E+00   31.6     0.03531728      -191.4749702680 -2.76E+00
     5 OT LS       0.15E+00   17.5                     -192.3192742689
     6 OT LS       0.92E-01   17.4                     -191.9557377216
     7 OT CG       0.74E-01   30.7     0.02252063      -192.3653785490 -8.90E-01
     8 OT LS       0.10E+00   18.8                     -192.8026003119
     9 OT LS       0.12E+00   19.2                     -192.8720395103
    10 OT CG       0.98E-01   30.6     0.01301289      -192.8860978274 -5.21E-01
    11 OT LS       0.14E+00   17.5                     -193.0810021230
    12 OT LS       0.14E+00   17.7                     -193.1027833230
    13 OT CG       0.12E+00   30.7     0.01018067      -193.1029765345 -2.17E-01
    14 OT LS       0.16E+00   19.1                     -193.2322388105
    15 OT LS       0.15E+00   19.0                     -193.2377863366
    16 OT CG       0.12E+00   28.4     0.00651388      -193.2392397246 -1.36E-01
    17 OT LS       0.17E+00   17.9                     -193.2940097747
    18 OT LS       0.17E+00   18.4                     -193.2991361354
    19 OT CG       0.13E+00   31.3     0.00490081      -193.2991444725 -5.99E-02
    20 OT LS       0.19E+00   18.9                     -193.3237364781
    21 OT LS       0.12E+00   17.3                     -193.3162620335
    22 OT CG       0.96E-01   29.6     0.00315917      -193.3240349239 -2.49E-02
    23 OT LS       0.13E+00   18.5                     -193.3368487540
    24 OT LS       0.22E+00   18.9                     -193.3399798257
    25 OT CG       0.18E+00   30.6     0.00219634      -193.3428108083 -1.88E-02
    26 OT LS       0.25E+00   17.3                     -193.3510902384
    27 OT LS       0.21E+00   18.1                     -193.3509902419
    28 OT CG       0.17E+00   30.2     0.00146588      -193.3512870887 -8.48E-03
    29 OT LS       0.23E+00   18.9                     -193.3551123266
    30 OT LS       0.22E+00   18.2                     -193.3553727864
    31 OT CG       0.18E+00   29.9     0.00119884      -193.3553802810 -4.09E-03
    32 OT LS       0.25E+00   18.7                     -193.3575078801
    33 OT LS       0.18E+00   17.2                     -193.3571301011
    34 OT CG       0.14E+00   31.0     0.00104843      -193.3575085794 -2.13E-03
    35 OT LS       0.20E+00   18.5                     -193.3590021863
    36 OT LS       0.16E+00   18.5                     -193.3589503576
    37 OT CG       0.13E+00   29.9     0.00080778      -193.3590271322 -1.52E-03
    38 OT LS       0.18E+00   17.3                     -193.3600515056
    39 OT LS       0.23E+00   17.3                     -193.3602323972
    40 OT CG       0.18E+00   31.1     0.00067932      -193.3602833428 -1.26E-03
    41 OT LS       0.25E+00   17.8                     -193.3611753511
    42 OT LS       0.25E+00   18.2                     -193.3612419510
    43 OT CG       0.20E+00   32.2     0.00052851      -193.3612426401 -9.59E-04
    44 OT LS       0.28E+00   18.7                     -193.3617708836
    45 OT LS       0.22E+00   17.3                     -193.3617483607
    46 OT CG       0.18E+00   29.5     0.00045674      -193.3617784809 -5.36E-04
    47 OT LS       0.25E+00   18.2                     -193.3620931260
    48 OT LS       0.18E+00   18.6                     -193.3620420977
    49 OT CG       0.14E+00   32.3     0.00044101      -193.3620931290 -3.15E-04
    50 OT LS       0.20E+00   17.7                     -193.3623835187
    51 OT LS       0.19E+00   17.3                     -193.3623985174
    52 OT CG       0.15E+00   29.8     0.00035149      -193.3624002057 -3.07E-04
    53 OT LS       0.21E+00   18.3                     -193.3626382803
    54 OT LS       0.31E+00   19.1                     -193.3626913231
    55 OT CG       0.25E+00   31.9     0.00035506      -193.3627246711 -3.24E-04
    56 OT LS       0.35E+00   17.6                     -193.3630687537
    57 OT LS       0.36E+00   17.3                     -193.3631052656
    58 OT CG       0.29E+00   29.9     0.00040694      -193.3631056444 -3.81E-04
    59 OT LS       0.40E+00   18.3                     -193.3634283973
    60 OT LS       0.22E+00   19.2                     -193.3632343057

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999942        0.0000000058
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000058
  Total charge density g-space grids:           3.0000000058

  Overlap energy of the core charge distribution:               0.00000007109117
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.90192217084262
  Hartree energy:                                             173.84582861877954
  Exchange-correlation energy:                                -39.99476638943679

  Total energy:                                              -193.36323430567290

  outer SCF iter =    1 RMS gradient =   0.41E-03 energy =       -193.3632343057

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   50.9     0.00040224      -193.3634485092 -3.43E-04
     2 OT LS       0.17E+00   17.9                     -193.3637334615
     3 OT LS       0.46E+00   17.2                     -193.3638232252
     4 OT CG       0.36E+00   29.8     0.00037057      -193.3640866307 -6.38E-04
     5 OT LS       0.51E+00   18.8                     -193.3642663599
     6 OT LS       0.22E+00   19.0                     -193.3638563843
     7 OT CG       0.18E+00   29.9     0.00021336      -193.3643795659 -2.93E-04
     8 OT LS       0.25E+00   17.8                     -193.3645065541
     9 OT LS       0.77E+00   18.2                     -193.3645481229
    10 OT CG       0.61E+00   30.6     0.00032865      -193.3646672574 -2.88E-04
    11 OT LS       0.31E+00   19.1                     -193.3641922991
    12 OT LS       0.21E+00   18.8                     -193.3648218579
    13 OT CG       0.17E+00   29.2     0.00021026      -193.3648457314 -1.78E-04
    14 OT LS       0.24E+00   18.2                     -193.3649260393
    15 OT LS       0.23E+00   18.2                     -193.3649317417
    16 OT CG       0.18E+00   31.6     0.00011694      -193.3649318428 -8.61E-05
    17 OT LS       0.26E+00   17.2                     -193.3649618541
    18 OT LS       0.31E+00   17.7                     -193.3649665503
    19 OT CG       0.24E+00   30.1     0.00011229      -193.3649673387 -3.55E-05
    20 OT LS       0.34E+00   17.7                     -193.3650029110
    21 OT LS       0.39E+00   18.7                     -193.3650080983
    22 OT CG       0.31E+00   31.2     0.00010207      -193.3650087874 -4.14E-05
    23 OT LS       0.44E+00   18.5                     -193.3650559766
    24 OT LS       0.10E+01   17.4                     -193.3650701235
    25 OT CG       0.82E+00   28.7     0.00017012      -193.3650977293 -8.89E-05
    26 OT LS       0.41E+00   18.5                     -193.3650034438
    27 OT LS       0.34E+00   18.5                     -193.3651937924
    28 OT CG       0.28E+00   30.3     0.00017350      -193.3651928388 -9.51E-05
    29 OT LS       0.39E+00   18.4                     -193.3652750932
    30 OT LS       0.32E+00   19.2                     -193.3652726878
    31 OT CG       0.25E+00   30.5     0.00015575      -193.3652764695 -8.36E-05
    32 OT LS       0.36E+00   17.3                     -193.3653316696
    33 OT LS       0.26E+00   17.7                     -193.3653247882
    34 OT CG       0.21E+00   30.2     0.00009363      -193.3653317544 -5.53E-05
    35 OT LS       0.29E+00   19.0                     -193.3653570082
    36 OT LS       0.54E+00   19.0                     -193.3653636743
    37 OT CG       0.43E+00   29.3     0.00009137      -193.3653718798 -4.01E-05
    38 OT LS       0.60E+00   17.1                     -193.3653918858
    39 OT LS       0.32E+00   18.2                     -193.3653772427
    40 OT CG       0.26E+00   30.5     0.00007535      -193.3653944892 -2.26E-05
    41 OT LS       0.36E+00   19.3                     -193.3654117991
    42 OT LS       0.43E+00   19.2                     -193.3654145298
    43 OT CG       0.34E+00   28.5     0.00009774      -193.3654149985 -2.05E-05
    44 OT LS       0.48E+00   17.8                     -193.3654425745
    45 OT LS       0.34E+00   18.2                     -193.3654384668
    46 OT CG       0.27E+00   31.1     0.00007067      -193.3654425765 -2.76E-05
    47 OT LS       0.38E+00   19.1                     -193.3654612929
    48 OT LS       0.70E+00   18.3                     -193.3654662314
    49 OT CG       0.56E+00   29.3     0.00008303      -193.3654722604 -2.97E-05
    50 OT LS       0.79E+00   18.2                     -193.3654948940
    51 OT LS       0.43E+00   18.6                     -193.3654793308
    52 OT CG       0.34E+00   31.2     0.00009951      -193.3654973720 -2.51E-05
    53 OT LS       0.48E+00   17.3                     -193.3655235704
    54 OT LS       0.31E+00   17.3                     -193.3655163943
    55 OT CG       0.25E+00   30.2     0.00009488      -193.3655237932 -2.64E-05
    56 OT LS       0.35E+00   18.6                     -193.3655533537
    57 OT LS       0.54E+00   19.3                     -193.3655602440
    58 OT CG       0.43E+00   28.9     0.00010313      -193.3655652053 -4.14E-05
    59 OT LS       0.61E+00   18.5                     -193.3656055478
    60 OT LS       0.46E+00   18.5                     -193.3656010868

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999942        0.0000000058
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000057
  Total charge density g-space grids:           3.0000000057

  Overlap energy of the core charge distribution:               0.00000007109117
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    132.01085200078415
  Hartree energy:                                             173.74864119487944
  Exchange-correlation energy:                                -40.00887557661980

  Total energy:                                              -193.36560108681448

  outer SCF iter =    2 RMS gradient =   0.10E-03 energy =       -193.3656010868

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   49.4     0.00009619      -193.3656056334 -4.04E-05
     2 OT LS       0.17E+00   18.3                     -193.3656209343
     3 OT LS       0.32E+00   18.5                     -193.3656250847
     4 OT CG       0.26E+00   29.8     0.00007953      -193.3656308138 -2.52E-05
     5 OT LS       0.36E+00   17.7                     -193.3656468903
     6 OT LS       0.31E+00   17.4                     -193.3656468262
     7 OT CG       0.25E+00   30.0     0.00008245      -193.3656473267 -1.65E-05
     8 OT LS       0.34E+00   18.1                     -193.3656679307
     9 OT LS       0.45E+00   18.2                     -193.3656719081
    10 OT CG       0.36E+00   31.1     0.00007420      -193.3656734827 -2.62E-05
    11 OT LS       0.51E+00   19.0                     -193.3656955730
    12 OT LS       0.52E+00   19.3                     -193.3656977223
    13 OT CG       0.41E+00   29.1     0.00007319      -193.3656977291 -2.42E-05
    14 OT LS       0.58E+00   18.2                     -193.3657227925
    15 OT LS       0.62E+00   18.1                     -193.3657257706
    16 OT CG       0.50E+00   31.9     0.00007285      -193.3657258830 -2.82E-05
    17 OT LS       0.69E+00   19.1                     -193.3657513297
    18 OT LS       0.58E+00   17.3                     -193.3657509440
    19 OT CG       0.47E+00   29.2     0.00008151      -193.3657518894 -2.60E-05
    20 OT LS       0.65E+00   18.2                     -193.3657585181
    21 OT LS       0.27E+00   18.6                     -193.3657351182
    22 OT CG       0.21E+00   31.7     0.00007959      -193.3657668433 -1.50E-05
    23 OT LS       0.30E+00   18.3                     -193.3657862840
    24 OT LS       0.67E+00   17.7                     -193.3657919900
    25 OT CG       0.53E+00   29.2     0.00007064      -193.3658012544 -3.44E-05
    26 OT LS       0.75E+00   18.4                     -193.3658186419
    27 OT LS       0.46E+00   18.3                     -193.3658124495
    28 OT CG       0.37E+00   31.8     0.00007226      -193.3658190504 -1.78E-05
    29 OT LS       0.52E+00   17.4                     -193.3658397784
    30 OT LS       0.51E+00   17.5                     -193.3658413540
    31 OT CG       0.40E+00   30.5     0.00009240      -193.3658413683 -2.23E-05
    32 OT LS       0.57E+00   18.5                     -193.3658639931
    33 OT LS       0.34E+00   19.2                     -193.3658543436
    34 OT CG       0.27E+00   30.3     0.00009158      -193.3658649743 -2.36E-05
    35 OT LS       0.38E+00   17.3                     -193.3658970372
    36 OT LS       0.85E+00   18.3                     -193.3659064580
    37 OT CG       0.68E+00   30.1     0.00012867      -193.3659137446 -4.88E-05
    38 OT LS       0.34E+00   19.1                     -193.3657329053
    39 OT LS       0.13E+00   18.6                     -193.3658969261
    40 OT CG       0.11E+00   29.3     0.00011104      -193.3659212580 -7.51E-06
    41 OT LS       0.15E+00   18.2                     -193.3659394393
    42 OT LS       0.30E+00   18.2                     -193.3659445849
    43 OT CG       0.24E+00   31.8     0.00008737      -193.3659530759 -3.18E-05
    44 OT LS       0.34E+00   17.3                     -193.3659732596
    45 OT LS       0.34E+00   17.7                     -193.3659748831
    46 OT CG       0.27E+00   30.3     0.00007000      -193.3659748910 -2.18E-05
    47 OT LS       0.38E+00   17.8                     -193.3659834212
    48 OT LS       0.22E+00   18.6                     -193.3659792942
    49 OT CG       0.18E+00   30.7     0.00004592      -193.3659838874 -9.00E-06
    50 OT LS       0.25E+00   18.4                     -193.3659893077
    51 OT LS       0.67E+00   17.4                     -193.3659910179
    52 OT CG       0.53E+00   28.5     0.00004397      -193.3659957567 -1.19E-05
    53 OT LS       0.75E+00   18.2                     -193.3660084512
    54 OT LS       0.98E+00   18.8                     -193.3660108447
    55 OT CG       0.78E+00   30.0     0.00006232      -193.3660116691 -1.59E-05
    56 OT LS       0.11E+01   18.4                     -193.3660417655
    57 OT LS       0.90E+00   19.1                     -193.3660409590
    58 OT CG       0.72E+00   30.6     0.00008803      -193.3660423557 -3.07E-05
    59 OT LS       0.10E+01   17.4                     -193.3660528861
    60 OT LS       0.40E+00   18.0                     -193.3660085158

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999999939        0.0000000061
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000000060
  Total charge density g-space grids:           3.0000000060

  Overlap energy of the core charge distribution:               0.00000007109117
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.99908687960345
  Hartree energy:                                             173.75705518578968
  Exchange-correlation energy:                                -40.00593187529179

  Total energy:                                              -193.36600851575693

  outer SCF iter =    3 RMS gradient =   0.88E-04 energy =       -193.3660085158

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   48.3     0.00009747      -193.3660692623 -2.69E-05
     2 OT LS       0.17E+00   18.9                     -193.3660810094
     3 OT LS       0.15E+00   19.0                     -193.3660814875
     4 OT CG       0.12E+00   29.9     0.00006036      -193.3660815961 -1.23E-05
     5 OT LS       0.17E+00   17.3                     -193.3660883237
     6 OT LS       0.55E+00   18.2                     -193.3660905413
     7 OT CG       0.44E+00   30.4     0.00005495      -193.3660984993 -1.69E-05
     8 OT LS       0.62E+00   19.1                     -193.3661114430
     9 OT LS       0.53E+00   19.0                     -193.3661114255
    10 OT CG       0.42E+00   28.6     0.00004552      -193.3661118046 -1.33E-05
    11 OT LS       0.59E+00   17.5                     -193.3661214633
    12 OT LS       0.61E+00   18.1                     -193.3661224389
    13 OT CG       0.48E+00   30.6     0.00004592      -193.3661224454 -1.06E-05
    14 OT LS       0.68E+00   19.0                     -193.3661310946
    15 OT LS       0.49E+00   17.5                     -193.3661297279
    16 OT CG       0.39E+00   29.3     0.00004569      -193.3661310947 -8.65E-06
    17 OT LS       0.54E+00   18.3                     -193.3661414404
    18 OT LS       0.80E+00   18.7                     -193.3661437205
    19 OT CG       0.64E+00   31.0     0.00006642      -193.3661451285 -1.40E-05
    20 OT LS       0.32E+00   17.2                     -193.3661374266
    21 OT LS       0.27E+00   17.5                     -193.3661549879
    22 OT CG       0.22E+00   29.8     0.00006459      -193.3661552676 -1.01E-05
    23 OT LS       0.31E+00   18.7                     -193.3661684390
    24 OT LS       0.72E+00   19.1                     -193.3661723775
    25 OT CG       0.58E+00   28.9     0.00006204      -193.3661803154 -2.50E-05
    26 OT LS       0.81E+00   18.1                     -193.3661977785
    27 OT LS       0.56E+00   18.3                     -193.3661943319
    28 OT CG       0.45E+00   31.1     0.00007432      -193.3661977993 -1.75E-05
    29 OT LS       0.62E+00   18.3                     -193.3662300725
    30 OT LS       0.98E+00   17.5                     -193.3662376391
    31 OT CG       0.78E+00   30.1     0.00012728      -193.3662420716 -4.43E-05
    32 OT LS       0.39E+00   17.3                     -193.3662078590
    33 OT LS       0.33E+00   18.7                     -193.3662839716
    34 OT CG       0.27E+00   31.0     0.00013086      -193.3662845748 -4.25E-05
    35 OT LS       0.37E+00   18.5                     -193.3663426404
    36 OT LS       0.51E+00   17.8                     -193.3663543353
    37 OT CG       0.41E+00   28.7     0.00014742      -193.3663595187 -7.49E-05
    38 OT LS       0.57E+00   18.1                     -193.3664377750
    39 OT LS       0.42E+00   19.0                     -193.3664273743
    40 OT CG       0.34E+00   28.0     0.00013825      -193.3664378428 -7.83E-05
    41 OT LS       0.47E+00   18.0                     -193.3664945878
    42 OT LS       0.35E+00   18.3                     -193.3664874182
    43 OT CG       0.28E+00   31.3     0.00011268      -193.3664946487 -5.68E-05
    44 OT LS       0.39E+00   19.3                     -193.3665212482
    45 OT LS       0.25E+00   18.0                     -193.3665134559
    46 OT CG       0.20E+00   29.3     0.00006606      -193.3665215575 -2.69E-05
    47 OT LS       0.28E+00   18.3                     -193.3665337941
    48 OT LS       0.57E+00   18.5                     -193.3665372325
    49 OT CG       0.46E+00   31.7     0.00006542      -193.3665426212 -2.11E-05
    50 OT LS       0.64E+00   18.7                     -193.3665509397
    51 OT LS       0.31E+00   17.2                     -193.3665408091
    52 OT CG       0.25E+00   29.3     0.00005427      -193.3665535566 -1.09E-05
    53 OT LS       0.34E+00   18.5                     -193.3665626749
    54 OT LS       0.48E+00   18.8                     -193.3665645690
    55 OT CG       0.39E+00   32.2     0.00006127      -193.3665655275 -1.20E-05
    56 OT LS       0.54E+00   18.1                     -193.3665807700
    57 OT LS       0.51E+00   17.2                     -193.3665817294
    58 OT CG       0.41E+00   29.4     0.00006440      -193.3665817712 -1.62E-05
    59 OT LS       0.57E+00   18.1                     -193.3665972152
    60 OT LS       0.44E+00   18.8                     -193.3665957459

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -74.9999931704        0.0000068296
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        3.0000068296
  Total charge density g-space grids:           3.0000068296

  Overlap energy of the core charge distribution:               0.00000007109117
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.98885966856432
  Hartree energy:                                             173.76855094458841
  Exchange-correlation energy:                                -40.00778765320015

  Total energy:                                              -193.36659574590570

  outer SCF iter =    4 RMS gradient =   0.64E-04 energy =       -193.3665957459

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   50.2     0.00045817      -193.3665972766 -1.55E-05
     2 OT LS       0.60E-01   17.4                     -193.3652062341
     3 OT LS       0.24E+00   17.9                     -193.3658541910
     4 OT CG       0.19E+00   30.6     0.00071236      -193.3641972204  2.40E-03
     5 OT LS       0.96E-01   19.4                     -193.3639444378
     6 OT LS       0.38E+00   19.1                     -193.3629916813
     7 OT CG       0.31E+00   28.8     0.00165611      -193.3724497027 -8.25E-03
     8 OT LS       0.43E+00   17.8                     -193.6190208649
     9 OT LS       0.86E+00   18.3                     -193.7956088953
    10 OT CG       0.69E+00   31.0     0.01051636      -194.2874561982 -9.15E-01
    11 OT LS       0.34E+00   18.9                     -193.8344206086
    12 OT LS       0.25E+00   17.3                     -194.4557711760
    13 OT CG       0.20E+00   30.1     0.00283217      -194.4903874097 -2.03E-01
    14 OT LS       0.27E+00   18.3                     -194.5075306437
    15 OT LS       0.22E+00   18.8                     -194.5068534500
    16 OT CG       0.18E+00   30.0     0.00165333      -194.5078028731 -1.74E-02
    17 OT LS       0.25E+00   17.5                     -194.5179383650
    18 OT LS       0.59E+00   18.1                     -194.5209885991
    19 OT CG       0.48E+00   29.7     0.00237841      -194.5271938127 -1.94E-02
    20 OT LS       0.67E+00   18.9                     -194.5540262784
    21 OT LS       0.48E+00   18.6                     -194.5500012010
    22 OT CG       0.38E+00   30.8     0.00466133      -194.5540364232 -2.68E-02
    23 OT LS       0.54E+00   17.3                     -194.6743557746
    24 OT LS       0.87E+00   17.4                     -194.7034320388
    25 OT CG       0.70E+00   29.8     0.01092799      -194.7231179667 -1.69E-01
    26 OT LS       0.35E+00   19.1                     -193.5227932550
    27 OT LS       0.23E+00   18.2                     -194.9837707713
    28 OT CG       0.18E+00   30.9     0.01170002      -195.0023409143 -2.79E-01
    29 OT LS       0.25E+00   19.4                     -195.3406807584
    30 OT LS       0.30E+00   19.5                     -195.3919579355
    31 OT CG       0.24E+00   28.9     0.00843387      -195.3948061078 -3.92E-01
    32 OT LS       0.33E+00   17.7                     -195.5577526422
    33 OT LS       0.30E+00   18.2                     -195.5629177013
    34 OT CG       0.24E+00   31.0     0.00480474      -195.5650019642 -1.70E-01
    35 OT LS       0.33E+00   19.4                     -195.6291232176
    36 OT LS       0.38E+00   18.7                     -195.6384169233
    37 OT CG       0.30E+00   28.9     0.00431976      -195.6396670144 -7.47E-02
    38 OT LS       0.43E+00   18.6                     -195.7015944950
    39 OT LS       0.42E+00   18.4                     -195.7068801264
    40 OT CG       0.34E+00   32.0     0.00421023      -195.7068847360 -6.72E-02
    41 OT LS       0.47E+00   19.3                     -195.7674958038
    42 OT LS       0.42E+00   17.9                     -195.7684885675
    43 OT CG       0.33E+00   28.5     0.00524205      -195.7698503209 -6.30E-02
    44 OT LS       0.47E+00   18.5                     -195.8473954608
    45 OT LS       0.33E+00   18.3                     -195.8354070184
    46 OT CG       0.27E+00   31.7     0.00477805      -195.8474019015 -7.76E-02
    47 OT LS       0.37E+00   19.0                     -195.9131706844
    48 OT LS       0.39E+00   17.4                     -195.9205329198
    49 OT CG       0.32E+00   29.6     0.00571330      -195.9207088138 -7.33E-02
    50 OT LS       0.44E+00   18.3                     -196.0531457240
    51 OT LS       0.64E+00   18.8                     -196.0821258899
    52 OT CG       0.52E+00   31.6     0.00877117      -196.0913981156 -1.71E-01
    53 OT LS       0.26E+00   17.7                     -195.5061193018
    54 OT LS       0.15E+00   17.8                     -196.1607883824
    55 OT CG       0.12E+00   30.8     0.01185116      -196.2027460175 -1.11E-01
    56 OT LS       0.17E+00   18.8                     -196.4597057101
    57 OT LS       0.27E+00   19.4                     -196.5190559111
    58 OT CG       0.21E+00   30.1     0.01597594      -196.5300109966 -3.27E-01
    59 OT LS       0.11E+00   18.1                     -196.5019104656
    60 OT LS       0.10E+00   18.4                     -196.6955671031

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -76.3944992222       -1.3944992222
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        1.6055007778
  Total charge density g-space grids:           1.6055007778

  Overlap energy of the core charge distribution:               0.00000007109117
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    129.68159497319743
  Hartree energy:                                             173.58643585943506
  Exchange-correlation energy:                                -40.84737922986514

  Total energy:                                              -196.69556710309092

  outer SCF iter =    5 RMS gradient =   0.16E-01 energy =       -196.6955671031

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   50.8     0.01308821      -196.6965900597 -1.67E-01
     2 OT LS       0.60E-01   19.3                     -196.3535203276
     3 OT LS       0.12E-02   17.5                     -196.5410907561
     4 OT CG       0.96E-03   30.0     0.01305895      -196.6937971265  2.79E-03
     5 OT LS       0.48E-03   18.4                     -196.6915461821
     6 OT LS       0.96E-05   19.3                     -196.6926726870
     7 OT CG       0.77E-05   29.8     0.01305871      -196.6937746579  2.25E-05
     8 OT LS       0.38E-05   18.0                     -196.6937566820
     9 OT LS       0.77E-07   19.0                     -196.6937656701
    10 OT CG       0.61E-07   30.4     0.01305871      -196.6937744782  1.80E-07
    11 OT LS       0.31E-07   18.8                     -196.6937743344
    12 OT LS       0.61E-09   18.8                     -196.6937744063
    13 OT CG       0.49E-09   30.5     0.01305871      -196.6937744767  1.44E-09
    14 OT LS       0.25E-09   17.6                     -196.6937744756
    15 OT LS       0.49E-11   17.8                     -196.6937744762
    16 OT CG       0.39E-11   30.5     0.01305871      -196.6937744767  1.15E-11
    17 OT LS       0.20E-11   18.8                     -196.6937744767
    18 OT LS       0.79E-11   17.9                     -196.6937744767
    19 OT CG       0.63E-11   31.0     0.01305871      -196.6937744767  1.83E-11
    20 OT LS       0.31E-11   19.2                     -196.6937744767
    21 OT LS       0.13E-10   19.0                     -196.6937744767
    22 OT CG       0.10E-10   28.5     0.01305871      -196.6937744767  2.95E-11
    23 OT LS       0.50E-11   17.9                     -196.6937744767
    24 OT LS       0.20E-10   18.4                     -196.6937744767
    25 OT CG       0.16E-10   31.9     0.01305871      -196.6937744766  4.71E-11
    26 OT LS       0.81E-11   19.4                     -196.6937744766
    27 OT LS       0.16E-12   17.9                     -196.6937744766
    28 OT CG       0.13E-12   29.3     0.01305871      -196.6937744766  4.26E-13
    29 OT LS       0.64E-13   18.2                     -196.6937744766
    30 OT LS       0.26E-12   18.5                     -196.6937744766
    31 OT CG       0.21E-12   32.2     0.01305871      -196.6937744766  5.97E-13
    32 OT LS       0.10E-12   19.1                     -196.6937744766
    33 OT LS       0.41E-12   17.4                     -196.6937744766
    34 OT CG       0.33E-12   29.2     0.01305871      -196.6937744766  9.95E-13
    35 OT LS       0.16E-12   18.5                     -196.6937744766
    36 OT LS       0.66E-12   18.5                     -196.6937744766
    37 OT CG       0.53E-12   31.6     0.01305871      -196.6937744766  1.51E-12
    38 OT LS       0.26E-12   17.5                     -196.6937744766
    39 OT LS       0.11E-11   17.7                     -196.6937744766
    40 OT CG       0.84E-12   30.3     0.01305871      -196.6937744766  2.50E-12
    41 OT LS       0.42E-12   18.8                     -196.6937744766
    42 OT LS       0.17E-11   19.1                     -196.6937744766
    43 OT CG       0.14E-11   29.4     0.01305871      -196.6937744766  3.92E-12
    44 OT LS       0.68E-12   18.0                     -196.6937744766
    45 OT LS       0.14E-13   18.4                     -196.6937744766
    46 OT CG       0.11E-13   31.2     0.01305871      -196.6937744766  2.84E-14
    47 OT LS       0.54E-14   19.2                     -196.6937744766
    48 OT LS       0.22E-13   17.5                     -196.6937744766
    49 OT CG       0.17E-13   29.4     0.01305871      -196.6937744766  2.84E-14
    50 OT LS       0.24E-13   18.5                     -196.6937744766
    51 OT LS       0.86E-14   18.9                     -196.6937744766
    52 OT CG       0.69E-14   31.0     0.01305871      -196.6937744766  0.00E+00
    53 OT LS       0.97E-14   17.6                     -196.6937744766
    54 OT LS       0.35E-14   18.8                     -196.6937744766
    55 OT CG       0.28E-14   29.9     0.01305871      -196.6937744766  5.68E-14
    56 OT LS       0.39E-14   19.0                     -196.6937744766
    57 OT LS       0.77E-14   18.7                     -196.6937744766
    58 OT CG       0.62E-14   31.0     0.01305871      -196.6937744766  0.00E+00
    59 OT LS       0.87E-14   17.8                     -196.6937744766
    60 OT LS       0.31E-14   17.6                     -196.6937744766

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -76.3914961866       -1.3914961866
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        1.6085038133
  Total charge density g-space grids:           1.6085038133

  Overlap energy of the core charge distribution:               0.00000007109117
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    129.68544802367350
  Hartree energy:                                             173.58165728168171
  Exchange-correlation energy:                                -40.84466107611986

  Total energy:                                              -196.69377447662288

  outer SCF iter =    6 RMS gradient =   0.13E-01 energy =       -196.6937744766
  outer SCF loop FAILED to converge after    6 iterations or  360 steps


 *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***


  Integrated absolute spin density  :                               5.3664797550
  Ideal and single determinant S**2 :                    3.750000      -1.050080

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -196.693774476622991


 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -196.6937744766
  Real energy change         =         0.4566507337
  Predicted change in energy =        -0.1503371015
  Scaling factor             =         0.0028992889
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =             8066.335

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1465314398
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.2501034057
  Conv. limit for gradients  =         0.0001000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0644669106
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

  Step is scaled; Scaling factor =  0.60068

 Spin 1

 Number of electrons:                                                         39
 Number of occupied orbitals:                                                 39
 Number of molecular orbitals:                                                39

 Spin 2

 Number of electrons:                                                         36
 Number of occupied orbitals:                                                 36
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                226
 Number of independent orbital functions:                                    226

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   25.0     0.07571442      -182.3558990167 -1.82E+02
     2 OT LS       0.17E+00   18.1                     -189.2949659794
     3 OT LS       0.13E+00   18.3                     -188.8520507823
     4 OT CG       0.11E+00   32.0     0.05348870      -189.3271964683 -6.97E+00
     5 OT LS       0.15E+00   18.2                     -190.8241144085
     6 OT LS       0.84E-01   17.5                     -189.9852449334
     7 OT CG       0.67E-01   29.9     0.04009761      -191.0013123812 -1.67E+00
     8 OT LS       0.94E-01   18.2                     -192.1157830760
     9 OT LS       0.87E-01   19.1                     -192.1718278418
    10 OT CG       0.70E-01   31.2     0.02388409      -192.1782627984 -1.18E+00
    11 OT LS       0.98E-01   17.4                     -192.6259291202
    12 OT LS       0.10E+00   17.5                     -192.6709667536
    13 OT CG       0.80E-01   30.4     0.01354728      -192.6711686716 -4.93E-01
    14 OT LS       0.11E+00   18.4                     -192.8546826417
    15 OT LS       0.15E+00   19.0                     -192.8913448504
    16 OT CG       0.12E+00   30.4     0.00838199      -192.9074293228 -2.36E-01
    17 OT LS       0.17E+00   17.3                     -192.9968615634
    18 OT LS       0.16E+00   17.8                     -193.0011455842
    19 OT CG       0.13E+00   30.6     0.00569995      -193.0017888692 -9.44E-02
    20 OT LS       0.18E+00   18.9                     -193.0419665204
    21 OT LS       0.15E+00   19.1                     -193.0414915879
    22 OT CG       0.12E+00   28.5     0.00427070      -193.0429312505 -4.11E-02
    23 OT LS       0.17E+00   18.5                     -193.0651283140
    24 OT LS       0.15E+00   18.3                     -193.0656904137
    25 OT CG       0.12E+00   31.4     0.00292366      -193.0660441812 -2.31E-02
    26 OT LS       0.17E+00   18.2                     -193.0784548976
    27 OT LS       0.21E+00   17.1                     -193.0807401354
    28 OT CG       0.17E+00   29.9     0.00229799      -193.0814986820 -1.55E-02
    29 OT LS       0.24E+00   18.1                     -193.0893782594
    30 OT LS       0.17E+00   19.0                     -193.0882663517
    31 OT CG       0.14E+00   29.7     0.00217705      -193.0893815258 -7.88E-03
    32 OT LS       0.19E+00   18.1                     -193.0942478625
    33 OT LS       0.12E+00   18.1                     -193.0926224260
    34 OT CG       0.98E-01   31.3     0.00182028      -193.0943360705 -4.95E-03
    35 OT LS       0.14E+00   18.9                     -193.0980758382
    36 OT LS       0.15E+00   17.2                     -193.0985776888
    37 OT CG       0.12E+00   30.2     0.00144951      -193.0986190982 -4.28E-03
    38 OT LS       0.17E+00   17.9                     -193.1015489938
    39 OT LS       0.19E+00   17.9                     -193.1019309805
    40 OT CG       0.15E+00   30.8     0.00120020      -193.1019574733 -3.34E-03
    41 OT LS       0.21E+00   18.7                     -193.1039802717
    42 OT LS       0.17E+00   18.3                     -193.1038528879
    43 OT CG       0.13E+00   28.6     0.00094965      -193.1039996115 -2.04E-03
    44 OT LS       0.19E+00   17.4                     -193.1052665131
    45 OT LS       0.18E+00   18.7                     -193.1053486200
    46 OT CG       0.14E+00   30.1     0.00085402      -193.1053517059 -1.35E-03
    47 OT LS       0.20E+00   18.1                     -193.1060565770
    48 OT LS       0.12E+00   18.7                     -193.1057500618
    49 OT CG       0.95E-01   31.5     0.00066009      -193.1060847956 -7.33E-04
    50 OT LS       0.13E+00   17.7                     -193.1065638959
    51 OT LS       0.15E+00   17.3                     -193.1066321521
    52 OT CG       0.12E+00   29.8     0.00051359      -193.1066398854 -5.55E-04
    53 OT LS       0.17E+00   18.0                     -193.1069689842
    54 OT LS       0.15E+00   19.0                     -193.1069838383
    55 OT CG       0.12E+00   31.1     0.00040352      -193.1069864178 -3.47E-04
    56 OT LS       0.17E+00   17.3                     -193.1072140467
    57 OT LS       0.19E+00   17.2                     -193.1072411113
    58 OT CG       0.15E+00   30.1     0.00035131      -193.1072421680 -2.56E-04
    59 OT LS       0.21E+00   18.4                     -193.1074240059
    60 OT LS       0.18E+00   19.1                     -193.1074248757

  Leaving inner SCF loop after reaching    60 steps.


  Electronic density on regular grids:        -75.0000000242       -0.0000000242
  Core density on regular grids:               78.0000000000       -0.0000000000
  Total charge density on r-space grids:        2.9999999757
  Total charge density g-space grids:           2.9999999757

  Overlap energy of the core charge distribution:               0.00000001796713
  Self energy of the core charge distribution:               -459.11621877694944
  Core Hamiltonian energy:                                    131.81655165308638
  Hartree energy:                                             173.99058108565822
  Exchange-correlation energy:                                -39.79833885548228

  Total energy:                                              -193.10742487572000

  outer SCF iter =    1 RMS gradient =   0.35E-03 energy =       -193.1074248757

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 3PNT                : 3 energies
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.12E+00   50.2     0.00028072      -193.1074295813 -1.87E-04
     2 OT LS       0.17E+00   17.3                     -193.1075746911
     3 OT LS       0.63E+00   17.1                     -193.1076242403
     4 OT CG       0.51E+00   30.3     0.00019289      -193.1078532596 -4.24E-04
     5 OT LS       0.71E+00   18.1                     -193.1079390076
     6 OT LS       0.35E+00   18.9                     -193.1078415228
     7 OT CG       0.28E+00   30.2     0.00017350      -193.1079626305 -1.09E-04
     8 OT LS       0.39E+00   17.2                     -193.1080787144
     9 OT LS       0.77E+00   17.5                     -193.1081110034
    10 OT CG       0.62E+00   30.5     0.00011016      -193.1081591622 -1.97E-04
    11 OT LS       0.31E+00   19.4                     -193.1081534357
    12 OT LS       0.30E+00   19.1                     -193.1081890485
    13 OT CG       0.24E+00   28.7     0.00006460      -193.1081891097 -2.99E-05
    14 OT LS       0.33E+00   17.7                     -193.1081977987
    15 OT LS       0.25E+00   18.2                     -193.1081967627
    16 OT CG       0.20E+00   31.0     0.00007608      -193.1081978109 -8.70E-06
    17 OT LS       0.28E+00   18.8                     -193.1082085833
    18 OT LS       0.22E+00   17.1                     -193.1082080910
    19 OT CG       0.18E+00   29.3     0.00005318      -193.1082087249 -1.09E-05
    20 OT LS       0.25E+00   18.1                     -193.1082158071
    21 OT LS       0.52E+00   18.5                     -193.1082178303
    22 OT CG       0.42E+00   30.1     0.00005367      -193.1082212970 -1.26E-05
    23 OT LS       0.59E+00   17.1                     -193.1082352688
    24 OT LS       0.66E+00   18.2                     -193.1082372236
    25 OT CG       0.53E+00   30.1     0.00006817      -193.1082374265 -1.61E-05
    26 OT LS       0.74E+00   19.0                     -193.1082565288
    27 OT LS       0.49E+00   18.2                     -193.1082516385
    28 OT CG       0.39E+00   29.5     0.00011192      -193.1082566529 -1.92E-05
    29 OT LS       0.20E+00   18.5                     -193.1082508967
    30 OT LS       0.18E+00   17.4                     -193.1082762826
    31 OT CG       0.15E+00   31.0     0.00008136      -193.1082763555 -1.97E-05


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