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


              #####   #####        # ######  ####### ####### ######   
             #     # #     #      #  #     # #          #    #     #  
             #     # #           #   #     # #          #    #     #  
             #     #  #####     #    #     # #####      #    ######   
             #   # #       #   #     #     # #          #    #     #  
             #    #  #     #  #      #     # #          #    #     #  
              #### #  #####  #       ######  #          #    ######   
                                                                      
                                    Version 0.2                       
                               J. Hutter and T. Heine                 
                                                                      



 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                        224
                             - Shell sets:                                     0
                             - Shells:                                       392
                             - Primitive Cartesian functions:                  0
                             - Cartesian basis functions:                    728
                             - Spherical basis functions:                    728

  Maximum angular momentum of the orbital basis functions:                     1

  LRI_AUX Basis: 
  Total number of            - Shell sets:                                     0
                             - Shells:                                       392
                             - Primitive Cartesian functions:                  0
                             - Cartesian basis functions:                    728
                             - Spherical basis functions:                    728
                               Maximum angular momentum                        1

  RI_HXC Basis: 
  Total number of            - Shell sets:                                     0
                             - Shells:                                       392
                             - Primitive Cartesian functions:                  0
                             - Cartesian basis functions:                    728
                             - Spherical basis functions:                    728
                               Maximum angular momentum                        1

  AUX_FIT ADMM-Basis: 
  Total number of            - Shell sets:                                     0
                             - Shells:                                       392
                             - Primitive Cartesian functions:                  0
                             - Cartesian basis functions:                    728
                             - Spherical basis functions:                    728
                               Maximum angular momentum                        1


 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                              30
                        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                                               20
                        No outer loop optimization
                        step_size                                       5.00E-01

 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:263 :: User requested to restart the    ***
 *** wavefunction from the file named: PROJ-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_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.3     0.04037100      -232.9606362772 -2.33E+02
     2 OT LS       0.19E+00    0.1                     -260.4153025856
     3 OT CG       0.19E+00    0.2     0.08253698      -279.8764816997 -4.69E+01
     4 OT LS       0.72E-01    0.1                     -130.8981347991
     5 OT CG       0.72E-01    0.2     0.04860469      -233.1801728476  4.67E+01
     6 OT LS       0.19E-01    0.1                     -214.8210634442
     7 OT CG       0.19E-01    0.2     0.03862701      -235.0649072097 -1.88E+00
     8 OT LS       0.75E-01    0.1                     -242.2051419462
     9 OT CG       0.75E-01    0.2     0.03473624      -260.1676966022 -2.51E+01
    10 OT LS       0.15E+00    0.1                     -280.5052728342
    11 OT CG       0.15E+00    0.2     0.03567287      -289.1326497288 -2.90E+01
    12 OT LS       0.52E-01    0.1                     -262.6447713596
    13 OT CG       0.52E-01    0.2     0.03152178      -294.0845588066 -4.95E+00
    14 OT LS       0.39E-01    0.1                     -295.8652695277
    15 OT CG       0.39E-01    0.2     0.02597016      -296.2600559791 -2.18E+00
    16 OT LS       0.60E-01    0.1                     -300.9571666383
    17 OT CG       0.60E-01    0.2     0.01528834      -301.9931133350 -5.73E+00
    18 OT LS       0.90E-01    0.1                     -304.6937140279
    19 OT CG       0.90E-01    0.2     0.00717834      -305.0620543490 -3.07E+00
    20 OT LS       0.13E+00    0.1                     -305.8881793965
    21 OT CG       0.13E+00    0.2     0.00525080      -305.9534318301 -8.91E-01
    22 OT LS       0.17E+00    0.1                     -306.5151323709
    23 OT CG       0.17E+00    0.2     0.00503941      -306.5457541915 -5.92E-01
    24 OT LS       0.18E+00    0.1                     -307.1461230069
    25 OT CG       0.18E+00    0.2     0.00467990      -307.1511577553 -6.05E-01
    26 OT LS       0.15E+00    0.1                     -307.5543175117
    27 OT CG       0.15E+00    0.2     0.00399365      -307.5847297320 -4.34E-01
    28 OT LS       0.14E+00    0.1                     -307.8653718270
    29 OT CG       0.14E+00    0.2     0.00315393      -307.8678160078 -2.83E-01
    30 OT LS       0.17E+00    0.2                     -308.0847304038

  Leaving inner SCF loop after reaching    30 steps.


  Core Hamiltonian energy:                                   -321.55766000522897
  Repulsive potential energy:                                  11.78365915094466
  Electronic energy:                                            0.04833452891648
  Dispersion energy:                                            1.64093592152634

  Total energy:                                              -308.08473040384149

  outer SCF iter =    1 RMS gradient =   0.32E-02 energy =       -308.0847304038

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.5     0.00635929      -308.0954830166 -2.28E-01
     2 OT LS       0.25E+00    0.1                     -308.8149344686
     3 OT CG       0.25E+00    0.2     0.00546808      -309.2390419784 -1.14E+00
     4 OT LS       0.87E-01    0.1                     -308.6003405312
     5 OT CG       0.87E-01    0.2     0.00368197      -309.4913420672 -2.52E-01
     6 OT LS       0.14E+00    0.1                     -309.7066767435
     7 OT CG       0.14E+00    0.2     0.00183094      -309.7369017084 -2.46E-01
     8 OT LS       0.13E+00    0.1                     -309.7905806122
     9 OT CG       0.13E+00    0.2     0.00099663      -309.7910623345 -5.42E-02
    10 OT LS       0.13E+00    0.1                     -309.8077182525
    11 OT CG       0.13E+00    0.2     0.00059881      -309.8077201579 -1.67E-02
    12 OT LS       0.14E+00    0.1                     -309.8141621207
    13 OT CG       0.14E+00    0.2     0.00038745      -309.8141901268 -6.47E-03
    14 OT LS       0.14E+00    0.1                     -309.8168829054
    15 OT CG       0.14E+00    0.2     0.00024287      -309.8168829290 -2.69E-03
    16 OT LS       0.14E+00    0.1                     -309.8180007926
    17 OT CG       0.14E+00    0.2     0.00014223      -309.8180043325 -1.12E-03
    18 OT LS       0.16E+00    0.1                     -309.8184180412
    19 OT CG       0.16E+00    0.2     0.00009084      -309.8184203787 -4.16E-04
    20 OT LS       0.14E+00    0.1                     -309.8185687404
    21 OT CG       0.14E+00    0.2     0.00006151      -309.8185711179 -1.51E-04
    22 OT LS       0.14E+00    0.1                     -309.8186422797
    23 OT CG       0.14E+00    0.2     0.00003886      -309.8186423447 -7.12E-05
    24 OT LS       0.16E+00    0.1                     -309.8186736058
    25 OT CG       0.16E+00    0.2     0.00002585      -309.8186739202 -3.16E-05
    26 OT LS       0.15E+00    0.1                     -309.8186874372
    27 OT CG       0.15E+00    0.2     0.00001790      -309.8186874513 -1.35E-05
    28 OT LS       0.15E+00    0.1                     -309.8186940283
    29 OT CG       0.15E+00    0.2     0.00001264      -309.8186940295 -6.58E-06
    30 OT LS       0.16E+00    0.1                     -309.8186973956

  Leaving inner SCF loop after reaching    30 steps.


  Core Hamiltonian energy:                                   -323.28361874660970
  Repulsive potential energy:                                  11.78365915094466
  Electronic energy:                                            0.04032627858790
  Dispersion energy:                                            1.64093592152634

  Total energy:                                              -309.81869739555083

  outer SCF iter =    2 RMS gradient =   0.13E-04 energy =       -309.8186973956

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.3     0.00001341      -309.8186973980 -3.37E-06
     2 OT LS       0.93E-01    0.0                     -309.8186995608
     3 OT CG       0.93E-01    0.1     0.00000981      -309.8186996012 -2.20E-06
     4 OT LS       0.90E-01    0.0                     -309.8187007500
     5 OT CG       0.90E-01    0.1     0.00000582      -309.8187007508 -1.15E-06
     6 OT LS       0.72E-01    0.0                     -309.8187010536
     7 OT CG       0.72E-01    0.1     0.00000283      -309.8187010741 -3.23E-07
     8 OT LS       0.75E-01    0.0                     -309.8187011541
     9 OT CG       0.75E-01    0.1     0.00000165      -309.8187011543 -8.02E-08
    10 OT LS       0.80E-01    0.0                     -309.8187011831
    11 OT CG       0.80E-01    0.2     0.00000091      -309.8187011832 -2.89E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -323.28362372982838
  Repulsive potential energy:                                  11.78365915094466
  Electronic energy:                                            0.04032747418966
  Dispersion energy:                                            1.64093592152634

  Total energy:                                              -309.81870118316772

  outer SCF iter =    3 RMS gradient =   0.91E-06 energy =       -309.8187011832
  outer SCF loop converged in   3 iterations or   71 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.818701191791376


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00149266      -309.5746366579 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.6115723974
     3 OT CG       0.18E+00    0.2     0.00045567      -309.6287349364 -5.41E-02
     4 OT LS       0.92E-01    0.1                     -309.6287411271
     5 OT CG       0.92E-01    0.2     0.00022706      -309.6312503380 -2.52E-03
     6 OT LS       0.75E-01    0.0                     -309.6317334919
     7 OT CG       0.75E-01    0.2     0.00011650      -309.6317601602 -5.10E-04
     8 OT LS       0.77E-01    0.0                     -309.6318987253
     9 OT CG       0.77E-01    0.2     0.00006413      -309.6318988628 -1.39E-04
    10 OT LS       0.75E-01    0.1                     -309.6319398683
    11 OT CG       0.75E-01    0.2     0.00002769      -309.6319398926 -4.10E-05
    12 OT LS       0.77E-01    0.1                     -309.6319477512
    13 OT CG       0.77E-01    0.2     0.00001685      -309.6319477571 -7.86E-06
    14 OT LS       0.78E-01    0.1                     -309.6319507065
    15 OT CG       0.78E-01    0.2     0.00000772      -309.6319507070 -2.95E-06
    16 OT LS       0.73E-01    0.1                     -309.6319512788
    17 OT CG       0.73E-01    0.2     0.00000451      -309.6319512821 -5.75E-07
    18 OT LS       0.69E-01    0.0                     -309.6319514687
    19 OT CG       0.69E-01    0.2     0.00000231      -309.6319514692 -1.87E-07
    20 OT LS       0.69E-01    0.1                     -309.6319515181
    21 OT CG       0.69E-01    0.2     0.00000120      -309.6319515181 -4.90E-08
    22 OT LS       0.75E-01    0.0                     -309.6319515322
    23 OT CG       0.75E-01    0.2     0.00000062      -309.6319515323 -1.41E-08

  *** SCF run converged in    23 steps ***


  Core Hamiltonian energy:                                   -322.60630242930813
  Repulsive potential energy:                                  11.30214301341108
  Electronic energy:                                            0.03744380290694
  Dispersion energy:                                            1.63476408070394

  Total energy:                                              -309.63195153228617

  outer SCF iter =    1 RMS gradient =   0.62E-06 energy =       -309.6319515323
  outer SCF loop converged in   1 iterations or   23 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.631951536188353


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00279003      -309.6212975370 -3.10E+02
     2 OT LS       0.19E+00    0.1                     -309.7507576411
     3 OT CG       0.19E+00    0.2     0.00079607      -309.8127920690 -1.91E-01
     4 OT LS       0.96E-01    0.1                     -309.8138344035
     5 OT CG       0.96E-01    0.2     0.00042003      -309.8208958183 -8.10E-03
     6 OT LS       0.71E-01    0.1                     -309.8223655291
     7 OT CG       0.71E-01    0.2     0.00020578      -309.8225662680 -1.67E-03
     8 OT LS       0.78E-01    0.1                     -309.8229999787
     9 OT CG       0.78E-01    0.2     0.00011154      -309.8230030621 -4.37E-04
    10 OT LS       0.79E-01    0.1                     -309.8231333219
    11 OT CG       0.79E-01    0.2     0.00004897      -309.8231333518 -1.30E-04
    12 OT LS       0.76E-01    0.1                     -309.8231575102
    13 OT CG       0.76E-01    0.2     0.00002891      -309.8231575458 -2.42E-05
    14 OT LS       0.81E-01    0.1                     -309.8231665146
    15 OT CG       0.81E-01    0.2     0.00001356      -309.8231665511 -9.01E-06
    16 OT LS       0.74E-01    0.1                     -309.8231683256
    17 OT CG       0.74E-01    0.2     0.00000733      -309.8231683450 -1.79E-06
    18 OT LS       0.74E-01    0.1                     -309.8231688713
    19 OT CG       0.74E-01    0.2     0.00000388      -309.8231688713 -5.26E-07
    20 OT LS       0.71E-01    0.1                     -309.8231690127
    21 OT CG       0.71E-01    0.2     0.00000204      -309.8231690129 -1.42E-07
    22 OT LS       0.69E-01    0.1                     -309.8231690507
    23 OT CG       0.69E-01    0.2     0.00000099      -309.8231690507 -3.78E-08

  *** SCF run converged in    23 steps ***


  Core Hamiltonian energy:                                   -323.19053535132565
  Repulsive potential energy:                                  11.68731386347310
  Electronic energy:                                            0.03986129263881
  Dispersion energy:                                            1.64019114449441

  Total energy:                                              -309.82316905071934

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =       -309.8231690507
  outer SCF loop converged in   1 iterations or   23 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.823169060715770


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00262599      -309.6449770873 -3.10E+02
     2 OT LS       0.19E+00    0.1                     -309.7600892521
     3 OT CG       0.19E+00    0.2     0.00073441      -309.8164782946 -1.72E-01
     4 OT LS       0.93E-01    0.1                     -309.8160304680
     5 OT CG       0.93E-01    0.2     0.00039438      -309.8230439692 -6.57E-03
     6 OT LS       0.74E-01    0.1                     -309.8244597793
     7 OT CG       0.74E-01    0.2     0.00019607      -309.8245593665 -1.52E-03
     8 OT LS       0.76E-01    0.1                     -309.8249458299
     9 OT CG       0.76E-01    0.2     0.00010253      -309.8249461825 -3.87E-04
    10 OT LS       0.81E-01    0.1                     -309.8250580399
    11 OT CG       0.81E-01    0.2     0.00004709      -309.8250584110 -1.12E-04
    12 OT LS       0.74E-01    0.1                     -309.8250800184
    13 OT CG       0.74E-01    0.2     0.00002668      -309.8250801841 -2.18E-05
    14 OT LS       0.83E-01    0.1                     -309.8250879313
    15 OT CG       0.83E-01    0.2     0.00001268      -309.8250880235 -7.84E-06
    16 OT LS       0.74E-01    0.1                     -309.8250895856
    17 OT CG       0.74E-01    0.2     0.00000674      -309.8250896078 -1.58E-06
    18 OT LS       0.76E-01    0.1                     -309.8250900624
    19 OT CG       0.76E-01    0.2     0.00000352      -309.8250900626 -4.55E-07
    20 OT LS       0.72E-01    0.1                     -309.8250901810
    21 OT CG       0.72E-01    0.2     0.00000185      -309.8250901813 -1.19E-07
    22 OT LS       0.70E-01    0.1                     -309.8250902131
    23 OT CG       0.70E-01    0.2     0.00000091      -309.8250902131 -3.19E-08

  *** SCF run converged in    23 steps ***


  Core Hamiltonian energy:                                   -323.13621030246316
  Repulsive potential energy:                                  11.63204681894427
  Electronic energy:                                            0.03973437621877
  Dispersion energy:                                            1.63933889416110

  Total energy:                                              -309.82509021313905

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =       -309.8250902131
  outer SCF loop converged in   1 iterations or   23 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.825090221528001


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00153384      -309.7649038999 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8040472519
     3 OT CG       0.19E+00    0.2     0.00043927      -309.8228721075 -5.80E-02
     4 OT LS       0.93E-01    0.1                     -309.8228747762
     5 OT CG       0.93E-01    0.2     0.00023878      -309.8252553795 -2.38E-03
     6 OT LS       0.71E-01    0.0                     -309.8257414197
     7 OT CG       0.71E-01    0.2     0.00011587      -309.8257926426 -5.37E-04
     8 OT LS       0.77E-01    0.0                     -309.8259288759
     9 OT CG       0.77E-01    0.2     0.00006124      -309.8259297099 -1.37E-04
    10 OT LS       0.80E-01    0.2                     -309.8259695393
    11 OT CG       0.80E-01    0.2     0.00002807      -309.8259696040 -3.99E-05
    12 OT LS       0.73E-01    0.1                     -309.8259772101
    13 OT CG       0.73E-01    0.2     0.00001593      -309.8259772760 -7.67E-06
    14 OT LS       0.83E-01    0.0                     -309.8259800175
    15 OT CG       0.83E-01    0.2     0.00000773      -309.8259800512 -2.78E-06
    16 OT LS       0.72E-01    0.0                     -309.8259806145
    17 OT CG       0.72E-01    0.2     0.00000415      -309.8259806256 -5.74E-07
    18 OT LS       0.74E-01    0.1                     -309.8259807949
    19 OT CG       0.74E-01    0.2     0.00000221      -309.8259807949 -1.69E-07
    20 OT LS       0.71E-01    0.0                     -309.8259808407
    21 OT CG       0.71E-01    0.2     0.00000116      -309.8259808408 -4.59E-08
    22 OT LS       0.69E-01    0.0                     -309.8259808532
    23 OT CG       0.69E-01    0.2     0.00000057      -309.8259808532 -1.24E-08

  *** SCF run converged in    23 steps ***


  Core Hamiltonian energy:                                   -323.09116372759263
  Repulsive potential energy:                                  11.58705112461487
  Electronic energy:                                            0.03982135367606
  Dispersion energy:                                            1.63831039611486

  Total energy:                                              -309.82598085318682

  outer SCF iter =    1 RMS gradient =   0.57E-06 energy =       -309.8259808532
  outer SCF loop converged in   1 iterations or   23 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.825980856467424


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00074748      -309.8124051691 -3.10E+02
     2 OT LS       0.19E+00    0.1                     -309.8217306049
     3 OT CG       0.19E+00    0.2     0.00021732      -309.8263218407 -1.39E-02
     4 OT LS       0.90E-01    0.1                     -309.8262039977
     5 OT CG       0.90E-01    0.2     0.00011916      -309.8268814146 -5.60E-04
     6 OT LS       0.74E-01    0.1                     -309.8270144248
     7 OT CG       0.74E-01    0.2     0.00005862      -309.8270205636 -1.39E-04
     8 OT LS       0.77E-01    0.0                     -309.8270556004
     9 OT CG       0.77E-01    0.2     0.00003031      -309.8270556561 -3.51E-05
    10 OT LS       0.82E-01    0.0                     -309.8270655822
    11 OT CG       0.82E-01    0.2     0.00001449      -309.8270656160 -9.96E-06
    12 OT LS       0.72E-01    0.1                     -309.8270675981
    13 OT CG       0.72E-01    0.2     0.00000799      -309.8270676316 -2.02E-06
    14 OT LS       0.84E-01    0.1                     -309.8270683310
    15 OT CG       0.84E-01    0.2     0.00000399      -309.8270683449 -7.13E-07
    16 OT LS       0.72E-01    0.1                     -309.8270684917
    17 OT CG       0.72E-01    0.2     0.00000213      -309.8270684963 -1.51E-07
    18 OT LS       0.74E-01    0.1                     -309.8270685407
    19 OT CG       0.74E-01    0.2     0.00000112      -309.8270685408 -4.45E-08
    20 OT LS       0.73E-01    0.0                     -309.8270685529
    21 OT CG       0.73E-01    0.2     0.00000058      -309.8270685529 -1.21E-08

  *** SCF run converged in    21 steps ***


  Core Hamiltonian energy:                                   -323.01099535805946
  Repulsive potential energy:                                  11.50761514160650
  Electronic energy:                                            0.04002269429320
  Dispersion energy:                                            1.63628896926823

  Total energy:                                              -309.82706855289155

  outer SCF iter =    1 RMS gradient =   0.58E-06 energy =       -309.8270685529
  outer SCF loop converged in   1 iterations or   21 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.827068556106553


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00024062      -309.8259674459 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8269396117
     3 OT CG       0.19E+00    0.2     0.00005500      -309.8274431337 -1.48E-03
     4 OT LS       0.10E+00    0.0                     -309.8274503213
     5 OT CG       0.10E+00    0.1     0.00003279      -309.8274835657 -4.04E-05
     6 OT LS       0.77E-01    0.0                     -309.8274935641
     7 OT CG       0.77E-01    0.2     0.00001619      -309.8274945832 -1.10E-05
     8 OT LS       0.71E-01    0.0                     -309.8274970423
     9 OT CG       0.71E-01    0.1     0.00000849      -309.8274970600 -2.48E-06
    10 OT LS       0.83E-01    0.0                     -309.8274978387
    11 OT CG       0.83E-01    0.2     0.00000435      -309.8274978548 -7.95E-07
    12 OT LS       0.65E-01    0.0                     -309.8274980040
    13 OT CG       0.65E-01    0.1     0.00000241      -309.8274980171 -1.62E-07
    14 OT LS       0.86E-01    0.0                     -309.8274980789
    15 OT CG       0.86E-01    0.1     0.00000120      -309.8274980828 -6.57E-08
    16 OT LS       0.70E-01    0.0                     -309.8274980957
    17 OT CG       0.70E-01    0.1     0.00000064      -309.8274980964 -1.35E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.90149240791095
  Repulsive potential energy:                                  11.40099544618338
  Electronic energy:                                            0.03990922303776
  Dispersion energy:                                            1.63308964233513

  Total energy:                                              -309.82749809635470

  outer SCF iter =    1 RMS gradient =   0.64E-06 energy =       -309.8274980964
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.827498100368530


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00036751      -309.8248242748 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8270817831
     3 OT CG       0.19E+00    0.1     0.00009695      -309.8282079445 -3.38E-03
     4 OT LS       0.86E-01    0.0                     -309.8281615599
     5 OT CG       0.86E-01    0.1     0.00005303      -309.8283151589 -1.07E-04
     6 OT LS       0.78E-01    0.1                     -309.8283441299
     7 OT CG       0.78E-01    0.1     0.00002686      -309.8283444039 -2.92E-05
     8 OT LS       0.72E-01    0.0                     -309.8283512676
     9 OT CG       0.72E-01    0.1     0.00001302      -309.8283513172 -6.91E-06
    10 OT LS       0.82E-01    0.0                     -309.8283531407
    11 OT CG       0.82E-01    0.2     0.00000661      -309.8283531682 -1.85E-06
    12 OT LS       0.70E-01    0.1                     -309.8283535587
    13 OT CG       0.70E-01    0.1     0.00000351      -309.8283535721 -4.04E-07
    14 OT LS       0.78E-01    0.0                     -309.8283536977
    15 OT CG       0.78E-01    0.1     0.00000197      -309.8283536990 -1.27E-07
    16 OT LS       0.71E-01    0.0                     -309.8283537350
    17 OT CG       0.71E-01    0.1     0.00000103      -309.8283537353 -3.63E-08
    18 OT LS       0.77E-01    0.0                     -309.8283537461
    19 OT CG       0.77E-01    0.1     0.00000049      -309.8283537461 -1.08E-08

  *** SCF run converged in    19 steps ***


  Core Hamiltonian energy:                                   -322.90101029241106
  Repulsive potential energy:                                  11.39967622719138
  Electronic energy:                                            0.04003955578250
  Dispersion energy:                                            1.63294076329287

  Total energy:                                              -309.82835374614427

  outer SCF iter =    1 RMS gradient =   0.49E-06 energy =       -309.8283537461
  outer SCF loop converged in   1 iterations or   19 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828353748497705


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00034710      -309.8254640551 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8274735719
     3 OT CG       0.19E+00    0.1     0.00009383      -309.8284587456 -2.99E-03
     4 OT LS       0.86E-01    0.0                     -309.8284169188
     5 OT CG       0.86E-01    0.1     0.00005066      -309.8285586084 -9.99E-05
     6 OT LS       0.77E-01    0.0                     -309.8285846063
     7 OT CG       0.77E-01    0.1     0.00002551      -309.8285849081 -2.63E-05
     8 OT LS       0.72E-01    0.0                     -309.8285911240
     9 OT CG       0.72E-01    0.1     0.00001228      -309.8285911528 -6.24E-06
    10 OT LS       0.81E-01    0.0                     -309.8285927605
    11 OT CG       0.81E-01    0.1     0.00000604      -309.8285927805 -1.63E-06
    12 OT LS       0.72E-01    0.0                     -309.8285931253
    13 OT CG       0.72E-01    0.2     0.00000313      -309.8285931307 -3.50E-07
    14 OT LS       0.79E-01    0.0                     -309.8285932328
    15 OT CG       0.79E-01    0.1     0.00000169      -309.8285932335 -1.03E-07
    16 OT LS       0.72E-01    0.0                     -309.8285932605
    17 OT CG       0.72E-01    0.1     0.00000093      -309.8285932608 -2.72E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.91355846345135
  Repulsive potential energy:                                  11.41182510367640
  Electronic energy:                                            0.04001511074415
  Dispersion energy:                                            1.63312498825731

  Total energy:                                              -309.82859326077352

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =       -309.8285932608
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828593269212263


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00017572      -309.8279665175 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8284808184
     3 OT CG       0.19E+00    0.1     0.00004463      -309.8287300911 -7.64E-04
     4 OT LS       0.91E-01    0.0                     -309.8287277882
     5 OT CG       0.91E-01    0.1     0.00002429      -309.8287541581 -2.41E-05
     6 OT LS       0.74E-01    0.0                     -309.8287596611
     7 OT CG       0.74E-01    0.1     0.00001226      -309.8287599626 -5.80E-06
     8 OT LS       0.71E-01    0.0                     -309.8287613621
     9 OT CG       0.71E-01    0.1     0.00000599      -309.8287613661 -1.40E-06
    10 OT LS       0.74E-01    0.0                     -309.8287617170
    11 OT CG       0.74E-01    0.1     0.00000313      -309.8287617177 -3.52E-07
    12 OT LS       0.68E-01    0.0                     -309.8287618046
    13 OT CG       0.68E-01    0.2     0.00000156      -309.8287618053 -8.76E-08
    14 OT LS       0.78E-01    0.1                     -309.8287618301
    15 OT CG       0.78E-01    0.1     0.00000081      -309.8287618305 -2.52E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.91631803467669
  Repulsive potential energy:                                  11.41453518817215
  Electronic energy:                                            0.03998711167312
  Dispersion energy:                                            1.63303390430606

  Total energy:                                              -309.82876183052537

  outer SCF iter =    1 RMS gradient =   0.81E-06 energy =       -309.8287618305
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828761837027628


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00006334      -309.8288828452 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8289496866
     3 OT CG       0.19E+00    0.1     0.00001503      -309.8289821331 -9.93E-05
     4 OT LS       0.95E-01    0.0                     -309.8289823570
     5 OT CG       0.95E-01    0.1     0.00000832      -309.8289849864 -2.85E-06
     6 OT LS       0.71E-01    0.0                     -309.8289855666
     7 OT CG       0.71E-01    0.1     0.00000411      -309.8289856405 -6.54E-07
     8 OT LS       0.68E-01    0.0                     -309.8289857912
     9 OT CG       0.68E-01    0.1     0.00000203      -309.8289857917 -1.51E-07
    10 OT LS       0.73E-01    0.0                     -309.8289858313
    11 OT CG       0.73E-01    0.1     0.00000100      -309.8289858315 -3.98E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.91059660797396
  Repulsive potential energy:                                  11.40901367330308
  Electronic energy:                                            0.03996936804890
  Dispersion energy:                                            1.63262773509000

  Total energy:                                              -309.82898583153195

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =       -309.8289858315
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828985841371150


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00006829      -309.8290175327 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8290953365
     3 OT CG       0.19E+00    0.2     0.00001906      -309.8291335198 -1.16E-04
     4 OT LS       0.77E-01    0.0                     -309.8291295756
     5 OT CG       0.77E-01    0.1     0.00001030      -309.8291372277 -3.71E-06
     6 OT LS       0.69E-01    0.0                     -309.8291381860
     7 OT CG       0.69E-01    0.1     0.00000483      -309.8291381989 -9.71E-07
     8 OT LS       0.74E-01    0.0                     -309.8291384270
     9 OT CG       0.74E-01    0.1     0.00000263      -309.8291384282 -2.29E-07
    10 OT LS       0.63E-01    0.0                     -309.8291384846
    11 OT CG       0.63E-01    0.1     0.00000115      -309.8291384863 -5.81E-08
    12 OT LS       0.76E-01    0.0                     -309.8291384994
    13 OT CG       0.76E-01    0.1     0.00000056      -309.8291384998 -1.35E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.90270318911593
  Repulsive potential energy:                                  11.40149383326260
  Electronic energy:                                            0.03993139694107
  Dispersion energy:                                            1.63213945915850

  Total energy:                                              -309.82913849975375

  outer SCF iter =    1 RMS gradient =   0.56E-06 energy =       -309.8291384998
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829138502923740


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00008866      -309.8289904042 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8291217409
     3 OT CG       0.19E+00    0.1     0.00002368      -309.8291870187 -1.97E-04
     4 OT LS       0.82E-01    0.0                     -309.8291828347
     5 OT CG       0.82E-01    0.1     0.00001238      -309.8291931181 -6.10E-06
     6 OT LS       0.68E-01    0.0                     -309.8291944254
     7 OT CG       0.68E-01    0.1     0.00000667      -309.8291944893 -1.37E-06
     8 OT LS       0.69E-01    0.0                     -309.8291948939
     9 OT CG       0.69E-01    0.1     0.00000306      -309.8291948940 -4.05E-07
    10 OT LS       0.75E-01    0.0                     -309.8291949866
    11 OT CG       0.75E-01    0.1     0.00000150      -309.8291949874 -9.34E-08
    12 OT LS       0.66E-01    0.0                     -309.8291950068
    13 OT CG       0.66E-01    0.1     0.00000074      -309.8291950072 -1.98E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.89741667107984
  Repulsive potential energy:                                  11.39631802454668
  Electronic energy:                                            0.03993831311077
  Dispersion energy:                                            1.63196532626117

  Total energy:                                              -309.82919500716122

  outer SCF iter =    1 RMS gradient =   0.74E-06 energy =       -309.8291950072
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829195012856076


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00006763      -309.8290702817 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8291465827
     3 OT CG       0.19E+00    0.1     0.00002108      -309.8291840383 -1.14E-04
     4 OT LS       0.77E-01    0.0                     -309.8291790981
     5 OT CG       0.77E-01    0.1     0.00001012      -309.8291885528 -4.51E-06
     6 OT LS       0.73E-01    0.0                     -309.8291895429
     7 OT CG       0.73E-01    0.1     0.00000515      -309.8291895453 -9.92E-07
     8 OT LS       0.69E-01    0.0                     -309.8291897848
     9 OT CG       0.69E-01    0.1     0.00000262      -309.8291897858 -2.41E-07
    10 OT LS       0.70E-01    0.0                     -309.8291898495
    11 OT CG       0.70E-01    0.1     0.00000127      -309.8291898496 -6.37E-08
    12 OT LS       0.69E-01    0.0                     -309.8291898642
    13 OT CG       0.69E-01    0.1     0.00000060      -309.8291898643 -1.47E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.89061103660265
  Repulsive potential energy:                                  11.38977521233646
  Electronic energy:                                            0.03994790969479
  Dispersion energy:                                            1.63169805032102

  Total energy:                                              -309.82918986425040

  outer SCF iter =    1 RMS gradient =   0.60E-06 energy =       -309.8291898643
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829189867938112


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00003106      -309.8291142895 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8291304505
     3 OT CG       0.19E+00    0.1     0.00000964      -309.8291386742 -2.44E-05
     4 OT LS       0.74E-01    0.1                     -309.8291372839
     5 OT CG       0.74E-01    0.1     0.00000491      -309.8291395797 -9.05E-07
     6 OT LS       0.80E-01    0.0                     -309.8291398339
     7 OT CG       0.80E-01    0.1     0.00000262      -309.8291398356 -2.56E-07
     8 OT LS       0.69E-01    0.0                     -309.8291398963
     9 OT CG       0.69E-01    0.1     0.00000144      -309.8291398981 -6.25E-08
    10 OT LS       0.73E-01    0.0                     -309.8291399182
    11 OT CG       0.73E-01    0.1     0.00000071      -309.8291399183 -2.03E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.88788653781370
  Repulsive potential energy:                                  11.38737067121662
  Electronic energy:                                            0.03993463157881
  Dispersion energy:                                            1.63144131669822

  Total energy:                                              -309.82913991832004

  outer SCF iter =    1 RMS gradient =   0.71E-06 energy =       -309.8291399183
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829139923123932


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00008717      -309.8286699543 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8287949443
     3 OT CG       0.18E+00    0.1     0.00003623      -309.8288496899 -1.80E-04
     4 OT LS       0.72E-01    0.0                     -309.8288349979
     5 OT CG       0.72E-01    0.1     0.00001727      -309.8288622434 -1.26E-05
     6 OT LS       0.72E-01    0.0                     -309.8288650856
     7 OT CG       0.72E-01    0.1     0.00000803      -309.8288650856 -2.84E-06
     8 OT LS       0.74E-01    0.0                     -309.8288657184
     9 OT CG       0.74E-01    0.1     0.00000369      -309.8288657189 -6.33E-07
    10 OT LS       0.77E-01    0.0                     -309.8288658577
    11 OT CG       0.77E-01    0.1     0.00000187      -309.8288658580 -1.39E-07
    12 OT LS       0.76E-01    0.0                     -309.8288658933
    13 OT CG       0.76E-01    0.1     0.00000088      -309.8288658933 -3.53E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.88645286185528
  Repulsive potential energy:                                  11.38686956288889
  Electronic energy:                                            0.03986227954409
  Dispersion energy:                                            1.63085512615821

  Total energy:                                              -309.82886589326409

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =       -309.8288658933
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828865900229175


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00013292      -309.8281612260 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8284541191
     3 OT CG       0.18E+00    0.1     0.00004476      -309.8285907581 -4.30E-04
     4 OT LS       0.75E-01    0.0                     -309.8285689732
     5 OT CG       0.75E-01    0.1     0.00002281      -309.8286106669 -1.99E-05
     6 OT LS       0.71E-01    0.0                     -309.8286155432
     7 OT CG       0.71E-01    0.1     0.00001132      -309.8286155591 -4.89E-06
     8 OT LS       0.69E-01    0.0                     -309.8286167228
     9 OT CG       0.69E-01    0.1     0.00000556      -309.8286167240 -1.16E-06
    10 OT LS       0.73E-01    0.0                     -309.8286170208
    11 OT CG       0.73E-01    0.1     0.00000289      -309.8286170218 -2.98E-07
    12 OT LS       0.71E-01    0.0                     -309.8286171005
    13 OT CG       0.71E-01    0.1     0.00000138      -309.8286171006 -7.88E-08
    14 OT LS       0.71E-01    0.0                     -309.8286171184
    15 OT CG       0.71E-01    0.1     0.00000069      -309.8286171184 -1.79E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.88993492984883
  Repulsive potential energy:                                  11.39106934802342
  Electronic energy:                                            0.03980322154064
  Dispersion energy:                                            1.63044524186328

  Total energy:                                              -309.82861711842150

  outer SCF iter =    1 RMS gradient =   0.69E-06 energy =       -309.8286171184
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828617123499271


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00014563      -309.8282007230 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8285533349
     3 OT CG       0.19E+00    0.1     0.00004152      -309.8287217658 -5.21E-04
     4 OT LS       0.78E-01    0.0                     -309.8287063039
     5 OT CG       0.78E-01    0.1     0.00002282      -309.8287396769 -1.79E-05
     6 OT LS       0.68E-01    0.1                     -309.8287442499
     7 OT CG       0.68E-01    0.2     0.00001101      -309.8287443624 -4.69E-06
     8 OT LS       0.73E-01    0.1                     -309.8287455334
     9 OT CG       0.73E-01    0.2     0.00000529      -309.8287455397 -1.18E-06
    10 OT LS       0.68E-01    0.0                     -309.8287457922
    11 OT CG       0.68E-01    0.1     0.00000289      -309.8287457935 -2.54E-07
    12 OT LS       0.72E-01    0.0                     -309.8287458726
    13 OT CG       0.72E-01    0.1     0.00000128      -309.8287458728 -7.93E-08
    14 OT LS       0.74E-01    0.0                     -309.8287458889
    15 OT CG       0.74E-01    0.1     0.00000067      -309.8287458889 -1.61E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.89581517089414
  Repulsive potential energy:                                  11.39675953367842
  Electronic energy:                                            0.03977372974758
  Dispersion energy:                                            1.63053601859367

  Total energy:                                              -309.82874588887444

  outer SCF iter =    1 RMS gradient =   0.67E-06 energy =       -309.8287458889
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828745893647294


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00014324      -309.8283042432 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8286416514
     3 OT CG       0.18E+00    0.1     0.00005789      -309.8287890866 -4.85E-04
     4 OT LS       0.72E-01    0.0                     -309.8287510714
     5 OT CG       0.72E-01    0.1     0.00002801      -309.8288210184 -3.19E-05
     6 OT LS       0.70E-01    0.0                     -309.8288283158
     7 OT CG       0.70E-01    0.1     0.00001303      -309.8288283200 -7.30E-06
     8 OT LS       0.75E-01    0.0                     -309.8288300038
     9 OT CG       0.75E-01    0.1     0.00000592      -309.8288300111 -1.69E-06
    10 OT LS       0.75E-01    0.0                     -309.8288303605
    11 OT CG       0.75E-01    0.1     0.00000307      -309.8288303605 -3.49E-07
    12 OT LS       0.73E-01    0.0                     -309.8288304522
    13 OT CG       0.73E-01    0.1     0.00000149      -309.8288304523 -9.18E-08
    14 OT LS       0.65E-01    0.0                     -309.8288304711
    15 OT CG       0.65E-01    0.1     0.00000074      -309.8288304714 -1.91E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.90186956226910
  Repulsive potential energy:                                  11.40261985032946
  Electronic energy:                                            0.03972899157648
  Dispersion energy:                                            1.63069024900605

  Total energy:                                              -309.82883047135715

  outer SCF iter =    1 RMS gradient =   0.74E-06 energy =       -309.8288304714
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828830476497842


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00009016      -309.8286386223 -3.10E+02
     2 OT LS       0.18E+00    0.1                     -309.8287722110
     3 OT CG       0.18E+00    0.1     0.00003725      -309.8288303216 -1.92E-04
     4 OT LS       0.72E-01    0.0                     -309.8288152386
     5 OT CG       0.72E-01    0.1     0.00001806      -309.8288436178 -1.33E-05
     6 OT LS       0.70E-01    0.0                     -309.8288466281
     7 OT CG       0.70E-01    0.1     0.00000854      -309.8288466323 -3.01E-06
     8 OT LS       0.74E-01    0.0                     -309.8288473460
     9 OT CG       0.74E-01    0.2     0.00000387      -309.8288473485 -7.16E-07
    10 OT LS       0.79E-01    0.0                     -309.8288475058
    11 OT CG       0.79E-01    0.1     0.00000198      -309.8288475065 -1.58E-07
    12 OT LS       0.75E-01    0.0                     -309.8288475455
    13 OT CG       0.75E-01    0.1     0.00000097      -309.8288475457 -3.91E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.89724855851279
  Repulsive potential energy:                                  11.39800018078866
  Electronic energy:                                            0.03973224521402
  Dispersion energy:                                            1.63066858685188

  Total energy:                                              -309.82884754565828

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =       -309.8288475457
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828847553968671


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00015092      -309.8282030882 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8285773157
     3 OT CG       0.18E+00    0.1     0.00006233      -309.8287396661 -5.37E-04
     4 OT LS       0.72E-01    0.0                     -309.8286969560
     5 OT CG       0.72E-01    0.1     0.00002920      -309.8287767640 -3.71E-05
     6 OT LS       0.69E-01    0.1                     -309.8287845363
     7 OT CG       0.69E-01    0.1     0.00001407      -309.8287845525 -7.79E-06
     8 OT LS       0.69E-01    0.0                     -309.8287863555
     9 OT CG       0.69E-01    0.1     0.00000677      -309.8287863555 -1.80E-06
    10 OT LS       0.72E-01    0.0                     -309.8287867916
    11 OT CG       0.72E-01    0.1     0.00000352      -309.8287867925 -4.37E-07
    12 OT LS       0.71E-01    0.0                     -309.8287869095
    13 OT CG       0.71E-01    0.1     0.00000178      -309.8287869095 -1.17E-07
    14 OT LS       0.67E-01    0.0                     -309.8287869377
    15 OT CG       0.67E-01    0.1     0.00000083      -309.8287869378 -2.82E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.87613152308882
  Repulsive potential energy:                                  11.37713501091775
  Electronic energy:                                            0.03971019443599
  Dispersion energy:                                            1.63049937996987

  Total energy:                                              -309.82878693776519

  outer SCF iter =    1 RMS gradient =   0.83E-06 energy =       -309.8287869378
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828786944592593


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00024309      -309.8272044317 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8281772876
     3 OT CG       0.18E+00    0.1     0.00009728      -309.8286061894 -1.40E-03
     4 OT LS       0.73E-01    0.5                     -309.8285031878
     5 OT CG       0.73E-01    0.1     0.00004574      -309.8286974796 -9.13E-05
     6 OT LS       0.70E-01    0.0                     -309.8287169411
     7 OT CG       0.70E-01    0.1     0.00002198      -309.8287169658 -1.95E-05
     8 OT LS       0.71E-01    0.0                     -309.8287215174
     9 OT CG       0.71E-01    0.1     0.00001057      -309.8287215180 -4.55E-06
    10 OT LS       0.74E-01    0.0                     -309.8287226080
    11 OT CG       0.74E-01    0.2     0.00000550      -309.8287226093 -1.09E-06
    12 OT LS       0.72E-01    0.0                     -309.8287228962
    13 OT CG       0.72E-01    0.1     0.00000278      -309.8287228964 -2.87E-07
    14 OT LS       0.66E-01    0.0                     -309.8287229631
    15 OT CG       0.66E-01    0.1     0.00000135      -309.8287229637 -6.73E-08
    16 OT LS       0.75E-01    0.0                     -309.8287229816
    17 OT CG       0.75E-01    0.2     0.00000068      -309.8287229819 -1.82E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.85610505325246
  Repulsive potential energy:                                  11.35731955272707
  Electronic energy:                                            0.03977656128416
  Dispersion energy:                                            1.63028595731321

  Total energy:                                              -309.82872298192802

  outer SCF iter =    1 RMS gradient =   0.68E-06 energy =       -309.8287229819
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828722986556500


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00020531      -309.8278817123 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8285863704
     3 OT CG       0.19E+00    0.1     0.00004878      -309.8289382647 -1.06E-03
     4 OT LS       0.94E-01    0.0                     -309.8289374934
     5 OT CG       0.94E-01    0.1     0.00002727      -309.8289678998 -2.96E-05
     6 OT LS       0.73E-01    0.0                     -309.8289745321
     7 OT CG       0.73E-01    0.1     0.00001450      -309.8289751136 -7.21E-06
     8 OT LS       0.68E-01    0.0                     -309.8289770091
     9 OT CG       0.68E-01    0.2     0.00000729      -309.8289770184 -1.90E-06
    10 OT LS       0.74E-01    0.0                     -309.8289775353
    11 OT CG       0.74E-01    0.1     0.00000386      -309.8289775380 -5.20E-07
    12 OT LS       0.71E-01    0.0                     -309.8289776770
    13 OT CG       0.71E-01    0.1     0.00000197      -309.8289776773 -1.39E-07
    14 OT LS       0.80E-01    0.0                     -309.8289777178
    15 OT CG       0.80E-01    0.1     0.00000108      -309.8289777184 -4.10E-08
    16 OT LS       0.76E-01    0.0                     -309.8289777300
    17 OT CG       0.76E-01    0.2     0.00000055      -309.8289777300 -1.17E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.85844623075582
  Repulsive potential energy:                                  11.35938794710314
  Electronic energy:                                            0.03978276450612
  Dispersion energy:                                            1.63029778911765

  Total energy:                                              -309.82897773002890

  outer SCF iter =    1 RMS gradient =   0.55E-06 energy =       -309.8289777300
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.828977733050294


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00019641      -309.8280398351 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8286821573
     3 OT CG       0.19E+00    0.1     0.00005697      -309.8289926859 -9.53E-04
     4 OT LS       0.80E-01    0.0                     -309.8289665802
     5 OT CG       0.80E-01    0.2     0.00002855      -309.8290271573 -3.45E-05
     6 OT LS       0.77E-01    0.0                     -309.8290354495
     7 OT CG       0.77E-01    0.2     0.00001484      -309.8290354641 -8.31E-06
     8 OT LS       0.73E-01    0.0                     -309.8290375840
     9 OT CG       0.73E-01    0.1     0.00000733      -309.8290375905 -2.13E-06
    10 OT LS       0.74E-01    0.0                     -309.8290381168
    11 OT CG       0.74E-01    0.1     0.00000384      -309.8290381169 -5.26E-07
    12 OT LS       0.73E-01    0.1                     -309.8290382594
    13 OT CG       0.73E-01    0.2     0.00000203      -309.8290382595 -1.43E-07
    14 OT LS       0.71E-01    0.0                     -309.8290382980
    15 OT CG       0.71E-01    0.1     0.00000109      -309.8290382981 -3.86E-08
    16 OT LS       0.75E-01    0.1                     -309.8290383098
    17 OT CG       0.75E-01    0.1     0.00000057      -309.8290383098 -1.18E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.85757841300040
  Repulsive potential energy:                                  11.35848220678666
  Electronic energy:                                            0.03977972668339
  Dispersion energy:                                            1.63027816969086

  Total energy:                                              -309.82903830983952

  outer SCF iter =    1 RMS gradient =   0.57E-06 energy =       -309.8290383098
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829038313125409


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00009814      -309.8288593261 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8290190083
     3 OT CG       0.18E+00    0.1     0.00003278      -309.8290935768 -2.34E-04
     4 OT LS       0.75E-01    0.0                     -309.8290819826
     5 OT CG       0.75E-01    0.1     0.00001610      -309.8291042692 -1.07E-05
     6 OT LS       0.73E-01    0.0                     -309.8291067734
     7 OT CG       0.73E-01    0.1     0.00000821      -309.8291067755 -2.51E-06
     8 OT LS       0.73E-01    0.0                     -309.8291074250
     9 OT CG       0.73E-01    0.1     0.00000404      -309.8291074250 -6.50E-07
    10 OT LS       0.71E-01    0.0                     -309.8291075796
    11 OT CG       0.71E-01    0.1     0.00000215      -309.8291075796 -1.55E-07
    12 OT LS       0.72E-01    0.0                     -309.8291076234
    13 OT CG       0.72E-01    0.1     0.00000111      -309.8291076234 -4.38E-08
    14 OT LS       0.70E-01    0.0                     -309.8291076348
    15 OT CG       0.70E-01    0.1     0.00000057      -309.8291076348 -1.14E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.85546703496971
  Repulsive potential energy:                                  11.35632751819444
  Electronic energy:                                            0.03977710544555
  Dispersion energy:                                            1.63025477653674

  Total energy:                                              -309.82910763479299

  outer SCF iter =    1 RMS gradient =   0.57E-06 energy =       -309.8291076348
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829107638063306


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00003198      -309.8291521223 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8291690778
     3 OT CG       0.18E+00    0.1     0.00001088      -309.8291770088 -2.49E-05
     4 OT LS       0.73E-01    0.0                     -309.8291755445
     5 OT CG       0.73E-01    0.1     0.00000520      -309.8291781581 -1.15E-06
     6 OT LS       0.70E-01    0.0                     -309.8291784096
     7 OT CG       0.70E-01    0.1     0.00000270      -309.8291784101 -2.52E-07
     8 OT LS       0.70E-01    0.0                     -309.8291784781
     9 OT CG       0.70E-01    0.1     0.00000125      -309.8291784781 -6.80E-08
    10 OT LS       0.72E-01    0.0                     -309.8291784931
    11 OT CG       0.72E-01    0.1     0.00000068      -309.8291784931 -1.50E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.85443102470583
  Repulsive potential energy:                                  11.35524390326686
  Electronic energy:                                            0.03975857554014
  Dispersion energy:                                            1.63025005276512

  Total energy:                                              -309.82917849313372

  outer SCF iter =    1 RMS gradient =   0.68E-06 energy =       -309.8291784931
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829178497386920


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00006304      -309.8290492959 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8291154392
     3 OT CG       0.19E+00    0.1     0.00001893      -309.8291472852 -9.80E-05
     4 OT LS       0.79E-01    0.0                     -309.8291440409
     5 OT CG       0.79E-01    0.1     0.00000931      -309.8291510176 -3.73E-06
     6 OT LS       0.71E-01    0.0                     -309.8291518283
     7 OT CG       0.71E-01    0.1     0.00000508      -309.8291518368 -8.19E-07
     8 OT LS       0.67E-01    0.1                     -309.8291520634
     9 OT CG       0.67E-01    0.1     0.00000250      -309.8291520646 -2.28E-07
    10 OT LS       0.73E-01    0.0                     -309.8291521245
    11 OT CG       0.73E-01    0.1     0.00000126      -309.8291521250 -6.04E-08
    12 OT LS       0.73E-01    0.0                     -309.8291521404
    13 OT CG       0.73E-01    0.1     0.00000065      -309.8291521404 -1.54E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.85018530367608
  Repulsive potential energy:                                  11.35105197973511
  Electronic energy:                                            0.03976822819912
  Dispersion energy:                                            1.63021295535473

  Total energy:                                              -309.82915214038712

  outer SCF iter =    1 RMS gradient =   0.65E-06 energy =       -309.8291521404
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829152144358545


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00015577      -309.8286361827 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8290395505
     3 OT CG       0.19E+00    0.1     0.00005081      -309.8292319345 -5.96E-04
     4 OT LS       0.78E-01    0.0                     -309.8292086419
     5 OT CG       0.78E-01    0.1     0.00002301      -309.8292587039 -2.68E-05
     6 OT LS       0.77E-01    0.0                     -309.8292640835
     7 OT CG       0.77E-01    0.1     0.00001185      -309.8292640856 -5.38E-06
     8 OT LS       0.68E-01    0.0                     -309.8292653421
     9 OT CG       0.68E-01    0.1     0.00000618      -309.8292653605 -1.27E-06
    10 OT LS       0.67E-01    0.0                     -309.8292657017
    11 OT CG       0.67E-01    0.1     0.00000314      -309.8292657018 -3.41E-07
    12 OT LS       0.72E-01    0.1                     -309.8292657960
    13 OT CG       0.72E-01    0.1     0.00000152      -309.8292657965 -9.47E-08
    14 OT LS       0.74E-01    0.0                     -309.8292658191
    15 OT CG       0.74E-01    0.1     0.00000075      -309.8292658191 -2.27E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.85244111346339
  Repulsive potential energy:                                  11.35321527584704
  Electronic energy:                                            0.03974289793742
  Dispersion energy:                                            1.63021712052952

  Total energy:                                              -309.82926581914944

  outer SCF iter =    1 RMS gradient =   0.75E-06 energy =       -309.8292658191
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829265824964409


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00013340      -309.8288371590 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8291331100
     3 OT CG       0.19E+00    0.1     0.00004164      -309.8292748122 -4.38E-04
     4 OT LS       0.80E-01    0.0                     -309.8292609098
     5 OT CG       0.80E-01    0.1     0.00001908      -309.8292931430 -1.83E-05
     6 OT LS       0.78E-01    0.0                     -309.8292969202
     7 OT CG       0.78E-01    0.1     0.00000970      -309.8292969215 -3.78E-06
     8 OT LS       0.69E-01    0.0                     -309.8292977647
     9 OT CG       0.69E-01    0.1     0.00000499      -309.8292977807 -8.59E-07
    10 OT LS       0.70E-01    0.0                     -309.8292980130
    11 OT CG       0.70E-01    0.1     0.00000256      -309.8292980131 -2.32E-07
    12 OT LS       0.70E-01    0.0                     -309.8292980742
    13 OT CG       0.70E-01    0.1     0.00000127      -309.8292980742 -6.11E-08
    14 OT LS       0.71E-01    0.0                     -309.8292980895
    15 OT CG       0.71E-01    0.1     0.00000064      -309.8292980895 -1.52E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.85467478917371
  Repulsive potential energy:                                  11.35544615137903
  Electronic energy:                                            0.03972921238534
  Dispersion energy:                                            1.63020133594915

  Total energy:                                              -309.82929808946017

  outer SCF iter =    1 RMS gradient =   0.64E-06 energy =       -309.8292980895
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829298093630996


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00004405      -309.8292590026 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8292914094
     3 OT CG       0.19E+00    0.1     0.00001169      -309.8293074849 -4.85E-05
     4 OT LS       0.77E-01    0.1                     -309.8293059492
     5 OT CG       0.77E-01    0.1     0.00000690      -309.8293088791 -1.39E-06
     6 OT LS       0.67E-01    0.0                     -309.8293092912
     7 OT CG       0.67E-01    0.1     0.00000327      -309.8293093008 -4.22E-07
     8 OT LS       0.71E-01    0.1                     -309.8293094011
     9 OT CG       0.71E-01    0.1     0.00000152      -309.8293094014 -1.01E-07
    10 OT LS       0.85E-01    0.0                     -309.8293094266
    11 OT CG       0.85E-01    0.1     0.00000081      -309.8293094274 -2.60E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.85525681157884
  Repulsive potential energy:                                  11.35612595217574
  Electronic energy:                                            0.03972067611029
  Dispersion energy:                                            1.63010075591332

  Total energy:                                              -309.82930942737948

  outer SCF iter =    1 RMS gradient =   0.81E-06 energy =       -309.8293094274
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829309431913089


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00002733      -309.8293435719 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8293558726
     3 OT CG       0.18E+00    0.1     0.00001341      -309.8293613134 -1.77E-05
     4 OT LS       0.57E-01    0.0                     -309.8293564024
     5 OT CG       0.57E-01    0.1     0.00000636      -309.8293626700 -1.36E-06
     6 OT LS       0.72E-01    0.1                     -309.8293630381
     7 OT CG       0.72E-01    0.1     0.00000282      -309.8293630548 -3.85E-07
     8 OT LS       0.72E-01    0.0                     -309.8293631308
     9 OT CG       0.72E-01    0.1     0.00000149      -309.8293631308 -7.60E-08
    10 OT LS       0.64E-01    0.0                     -309.8293631496
    11 OT CG       0.64E-01    0.1     0.00000073      -309.8293631498 -1.91E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.85346243461242
  Repulsive potential energy:                                  11.35450562621998
  Electronic energy:                                            0.03970488083799
  Dispersion energy:                                            1.62988877772377

  Total energy:                                              -309.82936314983073

  outer SCF iter =    1 RMS gradient =   0.73E-06 energy =       -309.8293631498
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829363154974544


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00010075      -309.8287888814 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8289575489
     3 OT CG       0.19E+00    0.1     0.00002983      -309.8290377079 -2.49E-04
     4 OT LS       0.77E-01    0.0                     -309.8290290925
     5 OT CG       0.77E-01    0.1     0.00001545      -309.8290468122 -9.10E-06
     6 OT LS       0.68E-01    0.0                     -309.8290489113
     7 OT CG       0.68E-01    0.1     0.00000806      -309.8290489535 -2.14E-06
     8 OT LS       0.72E-01    0.0                     -309.8290495699
     9 OT CG       0.72E-01    0.1     0.00000396      -309.8290495719 -6.18E-07
    10 OT LS       0.70E-01    0.1                     -309.8290497160
    11 OT CG       0.70E-01    0.2     0.00000204      -309.8290497161 -1.44E-07
    12 OT LS       0.71E-01    0.0                     -309.8290497553
    13 OT CG       0.71E-01    0.1     0.00000104      -309.8290497553 -3.92E-08
    14 OT LS       0.75E-01    0.0                     -309.8290497659
    15 OT CG       0.75E-01    0.1     0.00000052      -309.8290497659 -1.06E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.84338624274039
  Repulsive potential energy:                                  11.34519948975895
  Electronic energy:                                            0.03973597324609
  Dispersion energy:                                            1.62940101378643

  Total energy:                                              -309.82904976594892

  outer SCF iter =    1 RMS gradient =   0.52E-06 energy =       -309.8290497659
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829049768688435


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00034039      -309.8264023197 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8283179617
     3 OT CG       0.18E+00    0.1     0.00012145      -309.8291919050 -2.79E-03
     4 OT LS       0.77E-01    0.0                     -309.8290666118
     5 OT CG       0.77E-01    0.1     0.00005259      -309.8293428132 -1.51E-04
     6 OT LS       0.77E-01    0.1                     -309.8293709325
     7 OT CG       0.77E-01    0.1     0.00002585      -309.8293709336 -2.81E-05
     8 OT LS       0.74E-01    0.1                     -309.8293774363
     9 OT CG       0.74E-01    0.1     0.00001235      -309.8293774483 -6.51E-06
    10 OT LS       0.74E-01    0.1                     -309.8293789401
    11 OT CG       0.74E-01    0.2     0.00000630      -309.8293789401 -1.49E-06
    12 OT LS       0.73E-01    0.0                     -309.8293793256
    13 OT CG       0.73E-01    0.2     0.00000317      -309.8293793256 -3.85E-07
    14 OT LS       0.69E-01    0.0                     -309.8293794173
    15 OT CG       0.69E-01    0.1     0.00000156      -309.8293794176 -9.20E-08
    16 OT LS       0.70E-01    0.0                     -309.8293794401
    17 OT CG       0.70E-01    0.2     0.00000078      -309.8293794401 -2.24E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.85029435677882
  Repulsive potential energy:                                  11.35146704862559
  Electronic energy:                                            0.03971555131204
  Dispersion energy:                                            1.62973231676675

  Total energy:                                              -309.82937944007443

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =       -309.8293794401
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829379445867289


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00041783      -309.8249547928 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8278359789
     3 OT CG       0.18E+00    0.2     0.00015713      -309.8291315872 -4.18E-03
     4 OT LS       0.76E-01    0.0                     -309.8289171386
     5 OT CG       0.76E-01    0.1     0.00006747      -309.8293815809 -2.50E-04
     6 OT LS       0.75E-01    0.0                     -309.8294269988
     7 OT CG       0.75E-01    0.1     0.00003286      -309.8294270086 -4.54E-05
     8 OT LS       0.73E-01    0.0                     -309.8294374327
     9 OT CG       0.73E-01    0.1     0.00001560      -309.8294374435 -1.04E-05
    10 OT LS       0.73E-01    0.0                     -309.8294397827
    11 OT CG       0.73E-01    0.1     0.00000813      -309.8294397828 -2.34E-06
    12 OT LS       0.71E-01    0.0                     -309.8294404076
    13 OT CG       0.71E-01    0.1     0.00000415      -309.8294404078 -6.25E-07
    14 OT LS       0.67E-01    0.0                     -309.8294405607
    15 OT CG       0.67E-01    0.1     0.00000200      -309.8294405612 -1.53E-07
    16 OT LS       0.69E-01    0.0                     -309.8294405978
    17 OT CG       0.69E-01    0.1     0.00000096      -309.8294405978 -3.66E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.84712238598559
  Repulsive potential energy:                                  11.34838705511045
  Electronic energy:                                            0.03971411022782
  Dispersion energy:                                            1.62958062285603

  Total energy:                                              -309.82944059779129

  outer SCF iter =    1 RMS gradient =   0.96E-06 energy =       -309.8294405978
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829440606613161


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00026560      -309.8276763371 -3.10E+02
     2 OT LS       0.18E+00    0.1                     -309.8288395349
     3 OT CG       0.18E+00    0.1     0.00010292      -309.8293588534 -1.68E-03
     4 OT LS       0.76E-01    0.0                     -309.8292637321
     5 OT CG       0.76E-01    0.1     0.00004405      -309.8294651460 -1.06E-04
     6 OT LS       0.74E-01    0.0                     -309.8294842147
     7 OT CG       0.74E-01    0.1     0.00002141      -309.8294842228 -1.91E-05
     8 OT LS       0.72E-01    0.0                     -309.8294885889
     9 OT CG       0.72E-01    0.1     0.00001023      -309.8294885933 -4.37E-06
    10 OT LS       0.69E-01    0.0                     -309.8294895470
    11 OT CG       0.69E-01    0.1     0.00000553      -309.8294895488 -9.55E-07
    12 OT LS       0.69E-01    0.0                     -309.8294898293
    13 OT CG       0.69E-01    0.1     0.00000276      -309.8294898293 -2.81E-07
    14 OT LS       0.70E-01    0.0                     -309.8294899000
    15 OT CG       0.70E-01    0.1     0.00000128      -309.8294899000 -7.07E-08
    16 OT LS       0.71E-01    0.0                     -309.8294899154
    17 OT CG       0.71E-01    0.1     0.00000059      -309.8294899154 -1.54E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.84570298916486
  Repulsive potential energy:                                  11.34697019297517
  Electronic energy:                                            0.03971152548294
  Dispersion energy:                                            1.62953135529647

  Total energy:                                              -309.82948991541031

  outer SCF iter =    1 RMS gradient =   0.59E-06 energy =       -309.8294899154
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829489918792149


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00010085      -309.8292930906 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8294604653
     3 OT CG       0.18E+00    0.1     0.00004063      -309.8295339721 -2.41E-04
     4 OT LS       0.75E-01    0.0                     -309.8295188214
     5 OT CG       0.75E-01    0.1     0.00001786      -309.8295503513 -1.64E-05
     6 OT LS       0.71E-01    0.0                     -309.8295533394
     7 OT CG       0.71E-01    0.1     0.00000879      -309.8295533485 -3.00E-06
     8 OT LS       0.70E-01    0.0                     -309.8295540595
     9 OT CG       0.70E-01    0.1     0.00000421      -309.8295540598 -7.11E-07
    10 OT LS       0.64E-01    0.0                     -309.8295542087
    11 OT CG       0.64E-01    0.1     0.00000225      -309.8295542098 -1.50E-07
    12 OT LS       0.75E-01    0.0                     -309.8295542589
    13 OT CG       0.75E-01    0.1     0.00000106      -309.8295542600 -5.02E-08
    14 OT LS       0.75E-01    0.0                     -309.8295542712
    15 OT CG       0.75E-01    0.1     0.00000048      -309.8295542712 -1.11E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.84335589384557
  Repulsive potential energy:                                  11.34461554195270
  Electronic energy:                                            0.03971376086605
  Dispersion energy:                                            1.62947231984838

  Total energy:                                              -309.82955427117844

  outer SCF iter =    1 RMS gradient =   0.48E-06 energy =       -309.8295542712
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829554273398685


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00003736      -309.8295658704 -3.10E+02
     2 OT LS       0.19E+00    0.0                     -309.8295891043
     3 OT CG       0.19E+00    0.1     0.00001081      -309.8296003005 -3.44E-05
     4 OT LS       0.70E-01    0.0                     -309.8295983923
     5 OT CG       0.70E-01    0.1     0.00000602      -309.8296013841 -1.08E-06
     6 OT LS       0.70E-01    0.0                     -309.8296017229
     7 OT CG       0.70E-01    0.1     0.00000305      -309.8296017229 -3.39E-07
     8 OT LS       0.74E-01    0.0                     -309.8296018132
     9 OT CG       0.74E-01    0.1     0.00000139      -309.8296018134 -9.05E-08
    10 OT LS       0.69E-01    0.0                     -309.8296018310
    11 OT CG       0.69E-01    0.1     0.00000078      -309.8296018310 -1.77E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.84173326446324
  Repulsive potential energy:                                  11.34305257393665
  Electronic energy:                                            0.03968010989361
  Dispersion energy:                                            1.62939874959814

  Total energy:                                              -309.82960183103484

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =       -309.8296018310
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829601836968209


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00008058      -309.8294691369 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8295764599
     3 OT CG       0.18E+00    0.1     0.00002867      -309.8296253016 -1.56E-04
     4 OT LS       0.74E-01    0.0                     -309.8296163311
     5 OT CG       0.74E-01    0.1     0.00001530      -309.8296333554 -8.05E-06
     6 OT LS       0.69E-01    0.0                     -309.8296354764
     7 OT CG       0.69E-01    0.1     0.00000723      -309.8296354884 -2.13E-06
     8 OT LS       0.76E-01    0.0                     -309.8296360079
     9 OT CG       0.76E-01    0.1     0.00000343      -309.8296360120 -5.24E-07
    10 OT LS       0.72E-01    0.0                     -309.8296361242
    11 OT CG       0.72E-01    0.1     0.00000176      -309.8296361244 -1.12E-07
    12 OT LS       0.73E-01    0.0                     -309.8296361543
    13 OT CG       0.73E-01    0.1     0.00000089      -309.8296361543 -2.99E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.84119735470210
  Repulsive potential energy:                                  11.34247385730544
  Electronic energy:                                            0.03969028556046
  Dispersion energy:                                            1.62939705749363

  Total energy:                                              -309.82963615434255

  outer SCF iter =    1 RMS gradient =   0.89E-06 energy =       -309.8296361543
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829636161016026


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00007122      -309.8295068551 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8295906296
     3 OT CG       0.18E+00    0.1     0.00002584      -309.8296285062 -1.22E-04
     4 OT LS       0.71E-01    0.0                     -309.8296198570
     5 OT CG       0.71E-01    0.1     0.00001415      -309.8296348081 -6.30E-06
     6 OT LS       0.66E-01    0.1                     -309.8296365492
     7 OT CG       0.66E-01    0.1     0.00000686      -309.8296365601 -1.75E-06
     8 OT LS       0.68E-01    0.0                     -309.8296369805
     9 OT CG       0.68E-01    0.1     0.00000344      -309.8296369807 -4.21E-07
    10 OT LS       0.71E-01    0.0                     -309.8296370917
    11 OT CG       0.71E-01    0.1     0.00000165      -309.8296370920 -1.11E-07
    12 OT LS       0.77E-01    0.0                     -309.8296371195
    13 OT CG       0.77E-01    0.1     0.00000082      -309.8296371197 -2.77E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.84062825866641
  Repulsive potential energy:                                  11.34191546602176
  Electronic energy:                                            0.03969512123781
  Dispersion energy:                                            1.62938055169775

  Total energy:                                              -309.82963711970910

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =       -309.8296371197
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829637125756392


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00002520      -309.8296205804 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8296310266
     3 OT CG       0.18E+00    0.1     0.00001178      -309.8296356082 -1.50E-05
     4 OT LS       0.48E-01    0.0                     -309.8296299534
     5 OT CG       0.48E-01    0.1     0.00000510      -309.8296364897 -8.82E-07
     6 OT LS       0.79E-01    0.0                     -309.8296367200
     7 OT CG       0.79E-01    0.1     0.00000266      -309.8296367623 -2.73E-07
     8 OT LS       0.62E-01    0.0                     -309.8296368156
     9 OT CG       0.62E-01    0.1     0.00000113      -309.8296368202 -5.79E-08
    10 OT LS       0.92E-01    0.0                     -309.8296368342
    11 OT CG       0.92E-01    0.1     0.00000059      -309.8296368359 -1.57E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.83960723268683
  Repulsive potential energy:                                  11.34093067342623
  Electronic energy:                                            0.03969518786269
  Dispersion energy:                                            1.62934453552400

  Total energy:                                              -309.82963683587394

  outer SCF iter =    1 RMS gradient =   0.59E-06 energy =       -309.8296368359
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829636838134377


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00001318      -309.8296458070 -3.10E+02
     2 OT LS       0.15E+00    0.0                     -309.8296485324
     3 OT CG       0.15E+00    0.1     0.00000955      -309.8296493496 -3.54E-06
     4 OT LS       0.50E-01    0.0                     -309.8296473685
     5 OT CG       0.50E-01    0.1     0.00000346      -309.8296499558 -6.06E-07
     6 OT LS       0.85E-01    0.0                     -309.8296500678
     7 OT CG       0.85E-01    0.1     0.00000154      -309.8296500903 -1.35E-07
     8 OT LS       0.63E-01    0.0                     -309.8296501077
     9 OT CG       0.63E-01    0.1     0.00000078      -309.8296501101 -1.98E-08

  *** SCF run converged in     9 steps ***


  Core Hamiltonian energy:                                   -322.83673339881966
  Repulsive potential energy:                                  11.33812087202551
  Electronic energy:                                            0.03969880195764
  Dispersion energy:                                            1.62926361469205

  Total energy:                                              -309.82965011014448

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =       -309.8296501101
  outer SCF loop converged in   1 iterations or    9 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829650115587867


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00004168      -309.8295473958 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8295762483
     3 OT CG       0.18E+00    0.1     0.00001394      -309.8295898934 -4.25E-05
     4 OT LS       0.60E-01    0.0                     -309.8295848378
     5 OT CG       0.60E-01    0.1     0.00000777      -309.8295914451 -1.55E-06
     6 OT LS       0.78E-01    0.0                     -309.8295920342
     7 OT CG       0.78E-01    0.1     0.00000346      -309.8295920650 -6.20E-07
     8 OT LS       0.81E-01    0.0                     -309.8295921939
     9 OT CG       0.81E-01    0.1     0.00000172      -309.8295921942 -1.29E-07
    10 OT LS       0.70E-01    0.0                     -309.8295922209
    11 OT CG       0.70E-01    0.1     0.00000104      -309.8295922216 -2.75E-08
    12 OT LS       0.68E-01    0.0                     -309.8295922314
    13 OT CG       0.68E-01    0.1     0.00000048      -309.8295922314 -9.71E-09

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.83413184004615
  Repulsive potential energy:                                  11.33581144871348
  Electronic energy:                                            0.03963923714918
  Dispersion energy:                                            1.62908892282413

  Total energy:                                              -309.82959223135936

  outer SCF iter =    1 RMS gradient =   0.48E-06 energy =       -309.8295922314
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829592233698918


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00015589      -309.8290342491 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8294328451
     3 OT CG       0.18E+00    0.1     0.00006259      -309.8296033133 -5.69E-04
     4 OT LS       0.80E-01    0.0                     -309.8295831796
     5 OT CG       0.80E-01    0.1     0.00003058      -309.8296446462 -4.13E-05
     6 OT LS       0.71E-01    0.1                     -309.8296532388
     7 OT CG       0.71E-01    0.1     0.00001462      -309.8296533847 -8.74E-06
     8 OT LS       0.71E-01    0.0                     -309.8296554027
     9 OT CG       0.71E-01    0.1     0.00000668      -309.8296554030 -2.02E-06
    10 OT LS       0.74E-01    0.0                     -309.8296558393
    11 OT CG       0.74E-01    0.1     0.00000352      -309.8296558399 -4.37E-07
    12 OT LS       0.72E-01    0.1                     -309.8296559577
    13 OT CG       0.72E-01    0.2     0.00000183      -309.8296559578 -1.18E-07
    14 OT LS       0.66E-01    0.1                     -309.8296559869
    15 OT CG       0.66E-01    0.1     0.00000090      -309.8296559872 -2.94E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.83592298232657
  Repulsive potential energy:                                  11.33737892308590
  Electronic energy:                                            0.03967963912843
  Dispersion energy:                                            1.62920843295223

  Total energy:                                              -309.82965598715998

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =       -309.8296559872
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829655994938946


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00020290      -309.8286277318 -3.10E+02
     2 OT LS       0.17E+00    0.0                     -309.8292999999
     3 OT CG       0.17E+00    0.1     0.00008660      -309.8295776019 -9.50E-04
     4 OT LS       0.80E-01    0.0                     -309.8295468607
     5 OT CG       0.80E-01    0.1     0.00004153      -309.8296570698 -7.95E-05
     6 OT LS       0.71E-01    0.0                     -309.8296731492
     7 OT CG       0.71E-01    0.1     0.00001957      -309.8296733852 -1.63E-05
     8 OT LS       0.70E-01    0.0                     -309.8296769366
     9 OT CG       0.70E-01    0.1     0.00000862      -309.8296769380 -3.55E-06
    10 OT LS       0.75E-01    0.0                     -309.8296776745
    11 OT CG       0.75E-01    0.1     0.00000433      -309.8296776780 -7.40E-07
    12 OT LS       0.76E-01    0.0                     -309.8296778670
    13 OT CG       0.76E-01    0.1     0.00000216      -309.8296778671 -1.89E-07
    14 OT LS       0.69E-01    0.0                     -309.8296779095
    15 OT CG       0.69E-01    0.1     0.00000105      -309.8296779100 -4.29E-08
    16 OT LS       0.71E-01    0.0                     -309.8296779203
    17 OT CG       0.71E-01    0.1     0.00000052      -309.8296779204 -1.04E-08

  *** SCF run converged in    17 steps ***


  Core Hamiltonian energy:                                   -322.83361266368951
  Repulsive potential energy:                                  11.33511048316641
  Electronic energy:                                            0.03968213515161
  Dispersion energy:                                            1.62914212501793

  Total energy:                                              -309.82967792035356

  outer SCF iter =    1 RMS gradient =   0.52E-06 energy =       -309.8296779204
  outer SCF loop converged in   1 iterations or   17 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829677922967505


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00013097      -309.8292675059 -3.10E+02
     2 OT LS       0.17E+00    0.0                     -309.8295471247
     3 OT CG       0.17E+00    0.1     0.00005748      -309.8296610226 -3.94E-04
     4 OT LS       0.80E-01    0.0                     -309.8296484273
     5 OT CG       0.80E-01    0.1     0.00002737      -309.8296960139 -3.50E-05
     6 OT LS       0.71E-01    0.0                     -309.8297029873
     7 OT CG       0.71E-01    0.1     0.00001293      -309.8297030905 -7.08E-06
     8 OT LS       0.69E-01    0.0                     -309.8297046083
     9 OT CG       0.69E-01    0.1     0.00000561      -309.8297046106 -1.52E-06
    10 OT LS       0.73E-01    0.0                     -309.8297049146
    11 OT CG       0.73E-01    0.1     0.00000285      -309.8297049158 -3.05E-07
    12 OT LS       0.74E-01    0.0                     -309.8297049949
    13 OT CG       0.74E-01    0.1     0.00000145      -309.8297049949 -7.91E-08
    14 OT LS       0.68E-01    0.0                     -309.8297050136
    15 OT CG       0.68E-01    0.1     0.00000069      -309.8297050138 -1.89E-08

  *** SCF run converged in    15 steps ***


  Core Hamiltonian energy:                                   -322.83239683082047
  Repulsive potential energy:                                  11.33390101540952
  Electronic energy:                                            0.03968348211976
  Dispersion energy:                                            1.62910731953463

  Total energy:                                              -309.82970501375655

  outer SCF iter =    1 RMS gradient =   0.69E-06 energy =       -309.8297050138
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829705018144523


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00005889      -309.8296734424 -3.10E+02
     2 OT LS       0.17E+00    0.0                     -309.8297297314
     3 OT CG       0.17E+00    0.1     0.00002667      -309.8297518518 -7.84E-05
     4 OT LS       0.80E-01    0.0                     -309.8297495746
     5 OT CG       0.80E-01    0.1     0.00001311      -309.8297593618 -7.51E-06
     6 OT LS       0.70E-01    0.0                     -309.8297609272
     7 OT CG       0.70E-01    0.1     0.00000617      -309.8297609570 -1.60E-06
     8 OT LS       0.68E-01    0.0                     -309.8297612976
     9 OT CG       0.68E-01    0.1     0.00000252      -309.8297612981 -3.41E-07
    10 OT LS       0.75E-01    0.0                     -309.8297613611
    11 OT CG       0.75E-01    0.1     0.00000128      -309.8297613618 -6.37E-08
    12 OT LS       0.74E-01    0.0                     -309.8297613777
    13 OT CG       0.74E-01    0.1     0.00000064      -309.8297613777 -1.60E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.83129285026365
  Repulsive potential energy:                                  11.33280647061901
  Electronic energy:                                            0.03967273360951
  Dispersion energy:                                            1.62905226830010

  Total energy:                                              -309.82976137773505

  outer SCF iter =    1 RMS gradient =   0.64E-06 energy =       -309.8297613777
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829761381435787


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00002705      -309.8297954741 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8298076257
     3 OT CG       0.18E+00    0.2     0.00000906      -309.8298133810 -1.79E-05
     4 OT LS       0.66E-01    0.0                     -309.8298117478
     5 OT CG       0.66E-01    0.1     0.00000526      -309.8298140958 -7.15E-07
     6 OT LS       0.65E-01    0.0                     -309.8298143357
     7 OT CG       0.65E-01    0.1     0.00000254      -309.8298143357 -2.40E-07
     8 OT LS       0.72E-01    0.0                     -309.8298143971
     9 OT CG       0.72E-01    0.1     0.00000114      -309.8298143977 -6.20E-08
    10 OT LS       0.83E-01    0.1                     -309.8298144118
    11 OT CG       0.83E-01    0.2     0.00000063      -309.8298144120 -1.43E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.82848206643189
  Repulsive potential energy:                                  11.32997633097453
  Electronic energy:                                            0.03969748694461
  Dispersion energy:                                            1.62899383652379

  Total energy:                                              -309.82981441198899

  outer SCF iter =    1 RMS gradient =   0.63E-06 energy =       -309.8298144120
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829814415077749


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00006310      -309.8297447589 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8298102517
     3 OT CG       0.18E+00    0.2     0.00002402      -309.8298388983 -9.41E-05
     4 OT LS       0.75E-01    0.0                     -309.8298335495
     5 OT CG       0.75E-01    0.1     0.00001259      -309.8298445976 -5.70E-06
     6 OT LS       0.67E-01    0.0                     -309.8298459983
     7 OT CG       0.67E-01    0.1     0.00000616      -309.8298460141 -1.42E-06
     8 OT LS       0.72E-01    0.0                     -309.8298463759
     9 OT CG       0.72E-01    0.1     0.00000288      -309.8298463774 -3.63E-07
    10 OT LS       0.71E-01    0.0                     -309.8298464555
    11 OT CG       0.71E-01    0.1     0.00000148      -309.8298464555 -7.80E-08
    12 OT LS       0.77E-01    0.0                     -309.8298464775
    13 OT CG       0.77E-01    0.1     0.00000073      -309.8298464776 -2.21E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.82993020036429
  Repulsive potential energy:                                  11.33142387879348
  Electronic energy:                                            0.03966947423456
  Dispersion energy:                                            1.62899036972821

  Total energy:                                              -309.82984647760799

  outer SCF iter =    1 RMS gradient =   0.73E-06 energy =       -309.8298464776
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829846482527387


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00005690      -309.8297744896 -3.10E+02
     2 OT LS       0.18E+00    0.0                     -309.8298276657
     3 OT CG       0.18E+00    0.1     0.00002209      -309.8298506959 -7.62E-05
     4 OT LS       0.74E-01    0.0                     -309.8298459154
     5 OT CG       0.74E-01    0.1     0.00001154      -309.8298554516 -4.76E-06
     6 OT LS       0.68E-01    0.0                     -309.8298566340
     7 OT CG       0.68E-01    0.1     0.00000571      -309.8298566433 -1.19E-06
     8 OT LS       0.67E-01    0.0                     -309.8298569304
     9 OT CG       0.67E-01    0.1     0.00000272      -309.8298569305 -2.87E-07
    10 OT LS       0.73E-01    0.0                     -309.8298570016
    11 OT CG       0.73E-01    0.1     0.00000133      -309.8298570022 -7.17E-08
    12 OT LS       0.77E-01    0.0                     -309.8298570202
    13 OT CG       0.77E-01    0.1     0.00000068      -309.8298570203 -1.81E-08

  *** SCF run converged in    13 steps ***


  Core Hamiltonian energy:                                   -322.83084462522572
  Repulsive potential energy:                                  11.33234111869892
  Electronic energy:                                            0.03965744296926
  Dispersion energy:                                            1.62898904328118

  Total energy:                                              -309.82985702027639

  outer SCF iter =    1 RMS gradient =   0.68E-06 energy =       -309.8298570203
  outer SCF loop converged in   1 iterations or   13 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829857024268847


 Number of electrons:                                                        728
 Number of occupied orbitals:                                                364
 Number of molecular orbitals:                                               364

 Number of orbital functions:                                                728
 Number of independent orbital functions:                                    728

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01    0.2     0.00002821      -309.8298367390 -3.10E+02
     2 OT LS       0.17E+00    0.0                     -309.8298497167
     3 OT CG       0.17E+00    0.1     0.00001334      -309.8298550152 -1.83E-05
     4 OT LS       0.62E-01    0.1                     -309.8298517962
     5 OT CG       0.62E-01    0.2     0.00000689      -309.8298564808 -1.47E-06
     6 OT LS       0.67E-01    0.0                     -309.8298569010
     7 OT CG       0.67E-01    0.1     0.00000337      -309.8298569034 -4.23E-07
     8 OT LS       0.62E-01    0.0                     -309.8298569961
     9 OT CG       0.62E-01    0.1     0.00000145      -309.8298569967 -9.33E-08
    10 OT LS       0.83E-01    0.1                     -309.8298570183
    11 OT CG       0.83E-01    0.1     0.00000067      -309.8298570198 -2.31E-08

  *** SCF run converged in    11 steps ***


  Core Hamiltonian energy:                                   -322.83084438627651
  Repulsive potential energy:                                  11.33234111869892
  Electronic energy:                                            0.03965720453934
  Dispersion energy:                                            1.62898904328118

  Total energy:                                              -309.82985701975713

  outer SCF iter =    1 RMS gradient =   0.67E-06 energy =       -309.8298570198
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -309.829857019757128