[CP2K-user] Severe deformation of structure during geometry optimization

ASSIDUO Network lenardc... at gmail.com
Tue Mar 2 05:42:45 UTC 2021


Hi there everyone, I am currently trying to geometry optimize a stack of Au 
(111) 2x2 surfaces, specifically by fixing the bottom 3 surfaces and 
relaxing the top 3.

Unfortunately, the top surfaces completely mess up and the final structure 
looks bad. When I turn KPOINTS on  (3x3x1 or 5x5x1), it no longer happens.
Finally, when I lower the cutoff to 300, but I leave KPOINTS off, I get a 
good optimized geometry, but when I try to perform a CO adsorption with 
that optimized structure, it severely deforms as well.

Does anyone have a solution to my problem, particularly one that doesn't 
change the ELECTRONIC_TEMPERATURE, KPOINTS or CUTOFF. Is it the need for 
KPOINTS in a small structure like this that messes up the results?

I have attached all my relevant files.

Kind regards,
Lenard
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#IS IT A RESTART
@SET RESTART FALSE

#RUN TYPE
@SET RUN_TYPE GEO_OPT

#PROJECT NAME
@SET PROJECT_NAME GOLD_GEO_OPT

#BASIS SET FILE NAME
@SET BASISFILE ./BASIS_MOLOPT

#BASIS SET TO USE
@SET BASISSET DZVP-MOLOPT-SR-GTH

#POTENTIAL FILE NAME
@SET POTENTIALFILE ./GTH_POTENTIALS

#POTENTIAL TYPE CHOSEN
@SET POTENTIALTYPE GTH-PBE

#NUMBER OF INNER SCF CYCLES
@SET SCF_NCYCLES 200

#NUMBER OF OUTER SCF CYCLES
@SET SCF_OCYCLES 10

#CONVERGENCE CRITERION FOR SCF
@SET SCF_CONV 1E-6

@IF (${RESTART}==TRUE)
  @SET SCF_GUESS RESTART
@ENDIF
@IF (${RESTART}==FALSE)
  @SET SCF_GUESS ATOMIC
@ENDIF

#SCF MINIMIZER ALGORITHM
@SET SCF_MINI CG

#XC_POTENTIAL TO USE
@SET FUNCTIONAL NO_SHORTCUT

#EXTRAPOLATION METHOD TO USE
@SET EXTRAPOLATION USE_PREV_P

#EXTRAPOLATION ORDER TO USE
@SET EXTRAP_ORDER 3

#GEO OPTIMIZATION OPTIMIZER
@SET GEO_OPTIM BFGS

#MAX GEO OPTIMIZATION STEPS
@SET GEO_MAX 100

#OUTPUT FORM
@SET OUT_FORM XYZ

#OUTPUT UNIT
@SET OUT_UNIT angstrom

&GLOBAL
  PROJECT ${PROJECT_NAME}
  RUN_TYPE ${RUN_TYPE}
  PRINT_LEVEL MEDIUM
&END GLOBAL

&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 13..24
    &END FIXED_ATOMS
  &END CONSTRAINT
  &GEO_OPT
    TYPE MINIMIZATION
    OPTIMIZER ${GEO_OPTIM}
    MAX_ITER ${GEO_MAX}
    MAX_DR 3.0E-03
    MAX_FORCE 3.5E-04
    RMS_DR 1.5E-03
    RMS_FORCE 3.0E-04
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME ${BASISFILE}
    POTENTIAL_FILE_NAME ${POTENTIALFILE}
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
      CUTOFF [Ry] 500
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-12
      EPS_PGF_ORB 1.0E-5
      EXTRAPOLATION ${EXTRAPOLATION}
      EXTRAPOLATION_ORDER ${EXTRAP_ORDER}
    &END QS
    &POISSON
      PERIODIC XYZ
    &END POISSON
    &SCF
      MAX_SCF    ${SCF_NCYCLES}
      EPS_SCF    ${SCF_CONV}
      SCF_GUESS  ${SCF_GUESS}
      CHOLESKY INVERSE
      ADDED_MOS 100
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &SMEAR T
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE 300 ! A larger temperature will speed up convergence
      &END SMEAR
      &MIXING T
        METHOD BROYDEN_MIXING
        ALPHA 0.2 ! A larger alpha increases SCF convergence, but might be unstable
        BETA 0.5
      &END MIXING
    &END SCF
    &XC
      DENSITY_CUTOFF 1.0E-10
      GRADIENT_CUTOFF 1.0E-10
      TAU_CUTOFF 1.0E-10
      &XC_GRID
        XC_SMOOTH_RHO NN10
        XC_DERIV PW
      &END XC_GRID
      &XC_FUNCTIONAL ${FUNCTIONAL}
        &PBE T
          PARAMETRIZATION ORIG
        &END PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.90026 5.90026 30
      ALPHA_BETA_GAMMA 90. 90. 60.
      SYMMETRY HEXAGONAL
      PERIODIC XYZ
    &END CELL
    &COORD
 Au        -0.0024353318       -0.0014060298       12.2261923662
 Au         1.4726407548        2.5534778044       12.2261822311
 Au         2.9476970158       -0.0013945828       12.2261822316
 Au         4.4227723834        2.5534888364       12.2261741431
 Au         2.9493926820        1.7028326636        9.7006947958
 Au         4.4244580273        4.2577183208        9.7006969830
 Au         5.8995212346        1.7028338908        9.7006969824
 Au         7.3745866627        4.2577195957        9.7006993637
 Au         1.4747914893        0.8514712598        7.2544084061
 Au         2.9498561107        3.4063598836        7.2544080214
 Au         4.4249222513        0.8514703804        7.2544080218
 Au         5.8999869083        3.4063590249        7.2544074142
 Au         0.0000000000        0.0000000000        4.8174000000
 Au         1.4750650000        2.5548875245        4.8174000000
 Au         2.9501300000        0.0000000000        4.8174000000
 Au         4.4251950000        2.5548875245        4.8174000000
 Au         2.9501004987        1.7032413171        2.4087000000
 Au         4.4251654987        4.2581288415        2.4087000000
 Au         5.9002304987        1.7032413171        2.4087000000
 Au         7.3752954987        4.2581288415        2.4087000000
 Au         1.4750945013        0.8516462074        0.0000000000
 Au         2.9501595013        3.4065337319        0.0000000000
 Au         4.4252245013        0.8516462074        0.0000000000
 Au         5.9002895013        3.4065337319        0.0000000000
    &END COORD
    &KIND Au
      ELEMENT Au
      BASIS_SET ${BASISSET}
      POTENTIAL ${POTENTIALTYPE}
    &END KIND
    &PRINT
      &ATOMIC_COORDINATES
      &END
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL
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 DBCSR| CPU Multiplication driver                                           XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3


  **** **** ******  **  PROGRAM STARTED AT               2021-03-01 18:48:16.247
 ***** ** ***  *** **   PROGRAM STARTED ON                             cnode0450
 **    ****   ******    PROGRAM STARTED BY                              lcarroll
 ***** **    ** ** **   PROGRAM PROCESS ID                                 77589
  **** **  *******  **  PROGRAM STARTED IN /mnt/lustre/users/lcarroll/Au_CP2K/Au
                                           -DZVP/Geo/300/diff

 CP2K| version string:                                          CP2K version 7.1
 CP2K| source code revision number:                                  git:e635599
 CP2K| cp2kflags: omp libint fftw3 libxc xsmm spglib                            
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Mon Dec 23 19:23:12 CET 2019
 CP2K| Program compiled on                                                pc9404
 CP2K| Program compiled for                                Linux-x86-64-gfortran
 CP2K| Data directory path                   /home/krack/github/mkrack/cp2k/data
 CP2K| Input file name                                                  gold.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                      ./BASIS_MOLOPT
 GLOBAL| Potential file name                                    ./GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                               GOLD_GEO_OPT
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                        GEO_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                   16
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name                Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz
 GLOBAL| CPUID                                                              1002
 GLOBAL| Compiled for CPUID                                                    0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            131918224     131918224     131918224     131918224
 MEMORY| MemFree             117118772     117118772     117118772     117118772
 MEMORY| Buffers                     0             0             0             0
 MEMORY| Cached               11838932      11838932      11838932      11838932
 MEMORY| Slab                   983828        983828        983828        983828
 MEMORY| SReclaimable           167832        167832        167832        167832
 MEMORY| MemLikelyFree       129125536     129125536     129125536     129125536


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                          904.470
 CELL_TOP| Vector a [angstrom     5.900     0.000     0.000    |a| =       5.900
 CELL_TOP| Vector b [angstrom     2.950     5.110     0.000    |b| =       5.900
 CELL_TOP| Vector c [angstrom     0.000     0.000    30.000    |c| =      30.000
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   60.000
 CELL_TOP| Requested initial symmetry:                                 HEXAGONAL
 CELL_TOP| Numerically orthorhombic:                                          NO

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

 CELL| Volume [angstrom^3]:                                              904.470
 CELL| Vector a [angstrom]:       5.900     0.000     0.000    |a| =       5.900
 CELL| Vector b [angstrom]:       2.950     5.110     0.000    |b| =       5.900
 CELL| Vector c [angstrom]:       0.000     0.000    30.000    |c| =      30.000
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     HEXAGONAL
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                          904.470
 CELL_REF| Vector a [angstrom     5.900     0.000     0.000    |a| =       5.900
 CELL_REF| Vector b [angstrom     2.950     5.110     0.000    |b| =       5.900
 CELL_REF| Vector c [angstrom     0.000     0.000    30.000    |c| =      30.000
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   60.000
 CELL_REF| Requested initial symmetry:                                 HEXAGONAL
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
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 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2019)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NN10
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin unpolarized}                           

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                250.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               250.0
 QS|                           2) grid level                                83.3
 QS|                           3) grid level                                27.8
 QS|                           4) grid level                                 9.3
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        20.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-14
 QS|                         eps_rho_gspace:                             1.0E-12
 QS|                         eps_rho_rspace:                             1.0E-12
 QS|                         eps_gvg_rspace:                             1.0E-06
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-08


 ATOMIC KIND INFORMATION

  1. Atomic kind: Au                                    Number of atoms:      24

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   30
       Number of spherical basis functions:                                   25
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                2.950008       0.074626
                                                         1.563057      -0.007898
                                                         0.666664      -0.297688
                                                         0.251083       0.136809
                                                         0.081714       0.088198

                          1       2    3s                2.950008       0.228793
                                                         1.563057      -0.295041
                                                         0.666664       0.955676
                                                         0.251083      -0.809517
                                                         0.081714       0.207484

                          1       3    3px               2.950008       0.148824
                                                         1.563057       0.025430
                                                         0.666664      -0.123003
                                                         0.251083       0.033648
                                                         0.081714       0.059008
                          1       3    3py               2.950008       0.148824
                                                         1.563057       0.025430
                                                         0.666664      -0.123003
                                                         0.251083       0.033648
                                                         0.081714       0.059008
                          1       3    3pz               2.950008       0.148824
                                                         1.563057       0.025430
                                                         0.666664      -0.123003
                                                         0.251083       0.033648
                                                         0.081714       0.059008

                          1       4    4px               2.950008       0.169603
                                                         1.563057      -0.791540
                                                         0.666664       0.759522
                                                         0.251083      -0.513201
                                                         0.081714       0.071875
                          1       4    4py               2.950008       0.169603
                                                         1.563057      -0.791540
                                                         0.666664       0.759522
                                                         0.251083      -0.513201
                                                         0.081714       0.071875
                          1       4    4pz               2.950008       0.169603
                                                         1.563057      -0.791540
                                                         0.666664       0.759522
                                                         0.251083      -0.513201
                                                         0.081714       0.071875

                          1       5    4dx2              2.950008      -0.139595
                                                         1.563057       1.319655
                                                         0.666664       0.377081
                                                         0.251083       0.046872
                                                         0.081714       0.001393
                          1       5    4dxy              2.950008      -0.241786
                                                         1.563057       2.285709
                                                         0.666664       0.653124
                                                         0.251083       0.081185
                                                         0.081714       0.002412
                          1       5    4dxz              2.950008      -0.241786
                                                         1.563057       2.285709
                                                         0.666664       0.653124
                                                         0.251083       0.081185
                                                         0.081714       0.002412
                          1       5    4dy2              2.950008      -0.139595
                                                         1.563057       1.319655
                                                         0.666664       0.377081
                                                         0.251083       0.046872
                                                         0.081714       0.001393
                          1       5    4dyz              2.950008      -0.241786
                                                         1.563057       2.285709
                                                         0.666664       0.653124
                                                         0.251083       0.081185
                                                         0.081714       0.002412
                          1       5    4dz2              2.950008      -0.139595
                                                         1.563057       1.319655
                                                         0.666664       0.377081
                                                         0.251083       0.046872
                                                         0.081714       0.001393

                          1       6    5dx2              2.950008      -0.047309
                                                         1.563057      -0.613535
                                                         0.666664      -0.083031
                                                         0.251083      -0.023136
                                                         0.081714       0.021870
                          1       6    5dxy              2.950008      -0.081942
                                                         1.563057      -1.062673
                                                         0.666664      -0.143813
                                                         0.251083      -0.040072
                                                         0.081714       0.037880
                          1       6    5dxz              2.950008      -0.081942
                                                         1.563057      -1.062673
                                                         0.666664      -0.143813
                                                         0.251083      -0.040072
                                                         0.081714       0.037880
                          1       6    5dy2              2.950008      -0.047309
                                                         1.563057      -0.613535
                                                         0.666664      -0.083031
                                                         0.251083      -0.023136
                                                         0.081714       0.021870
                          1       6    5dyz              2.950008      -0.081942
                                                         1.563057      -1.062673
                                                         0.666664      -0.143813
                                                         0.251083      -0.040072
                                                         0.081714       0.037880
                          1       6    5dz2              2.950008      -0.047309
                                                         1.563057      -0.613535
                                                         0.666664      -0.083031
                                                         0.251083      -0.023136
                                                         0.081714       0.021870

                          1       7    5fx3              2.950008      -0.072925
                                                         1.563057      -0.623736
                                                         0.666664      -0.068759
                                                         0.251083      -0.019565
                                                         0.081714       0.005642
                          1       7    5fx2y             2.950008      -0.163065
                                                         1.563057      -1.394716
                                                         0.666664      -0.153751
                                                         0.251083      -0.043748
                                                         0.081714       0.012617
                          1       7    5fx2z             2.950008      -0.163065
                                                         1.563057      -1.394716
                                                         0.666664      -0.153751
                                                         0.251083      -0.043748
                                                         0.081714       0.012617
                          1       7    5fxy2             2.950008      -0.163065
                                                         1.563057      -1.394716
                                                         0.666664      -0.153751
                                                         0.251083      -0.043748
                                                         0.081714       0.012617
                          1       7    5fxyz             2.950008      -0.282436
                                                         1.563057      -2.415719
                                                         0.666664      -0.266304
                                                         0.251083      -0.075774
                                                         0.081714       0.021853
                          1       7    5fxz2             2.950008      -0.163065
                                                         1.563057      -1.394716
                                                         0.666664      -0.153751
                                                         0.251083      -0.043748
                                                         0.081714       0.012617
                          1       7    5fy3              2.950008      -0.072925
                                                         1.563057      -0.623736
                                                         0.666664      -0.068759
                                                         0.251083      -0.019565
                                                         0.081714       0.005642
                          1       7    5fy2z             2.950008      -0.163065
                                                         1.563057      -1.394716
                                                         0.666664      -0.153751
                                                         0.251083      -0.043748
                                                         0.081714       0.012617
                          1       7    5fyz2             2.950008      -0.163065
                                                         1.563057      -1.394716
                                                         0.666664      -0.153751
                                                         0.251083      -0.043748
                                                         0.081714       0.012617
                          1       7    5fz3              2.950008      -0.072925
                                                         1.563057      -0.623736
                                                         0.666664      -0.068759
                                                         0.251083      -0.019565
                                                         0.081714       0.005642

     GTH Potential information for                                       GTH-PBE

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               1.436369
       Electronic configuration (s p d ...):                           1   0  10

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.590000   10.517179

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.543847    5.786811   -2.250680
                                   -2.250680    2.905615
                   1    0.609173    4.284049   -4.071285
                                   -4.071285    4.817210
                   2    0.437309   -7.403281    3.010193
                                    3.010193   -3.413238


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                         24
                             - Shell sets:                                    24
                             - Shells:                                       168
                             - Primitive Cartesian functions:                120
                             - Cartesian basis functions:                    720
                             - Spherical basis functions:                    600

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          0
                             - Non-local part of the GTH pseudopotential:      4


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Au  79   -0.002435   -0.001406   12.226192     11.00     196.9666
       2     1 Au  79    1.472641    2.553478   12.226182     11.00     196.9666
       3     1 Au  79    2.947697   -0.001395   12.226182     11.00     196.9666
       4     1 Au  79    4.422772    2.553489   12.226174     11.00     196.9666
       5     1 Au  79    2.949393    1.702833    9.700695     11.00     196.9666
       6     1 Au  79    4.424458    4.257718    9.700697     11.00     196.9666
       7     1 Au  79    5.899521    1.702834    9.700697     11.00     196.9666
       8     1 Au  79    7.374587    4.257720    9.700699     11.00     196.9666
       9     1 Au  79    1.474791    0.851471    7.254408     11.00     196.9666
      10     1 Au  79    2.949856    3.406360    7.254408     11.00     196.9666
      11     1 Au  79    4.424922    0.851470    7.254408     11.00     196.9666
      12     1 Au  79    5.899987    3.406359    7.254407     11.00     196.9666
      13     1 Au  79    0.000000    0.000000    4.817400     11.00     196.9666
      14     1 Au  79    1.475065    2.554888    4.817400     11.00     196.9666
      15     1 Au  79    2.950130    0.000000    4.817400     11.00     196.9666
      16     1 Au  79    4.425195    2.554888    4.817400     11.00     196.9666
      17     1 Au  79    2.950100    1.703241    2.408700     11.00     196.9666
      18     1 Au  79    4.425165    4.258129    2.408700     11.00     196.9666
      19     1 Au  79    5.900230    1.703241    2.408700     11.00     196.9666
      20     1 Au  79    7.375295    4.258129    2.408700     11.00     196.9666
      21     1 Au  79    1.475095    0.851646    0.000000     11.00     196.9666
      22     1 Au  79    2.950160    3.406534    0.000000     11.00     196.9666
      23     1 Au  79    4.425225    0.851646    0.000000     11.00     196.9666
      24     1 Au  79    5.900290    3.406534    0.000000     11.00     196.9666




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             200
                        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
                        added MOs                                       100    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -40      39                Points:          80
 PW_GRID|   Bounds   2            -40      39                Points:          80
 PW_GRID|   Bounds   3           -202     202                Points:         405
 PW_GRID| Volume element (a.u.^3)  0.2355E-02     Volume (a.u.^3)      6103.6664
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.1256E-01     Volume (a.u.^3)      6103.6664
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -13      13                Points:          27
 PW_GRID|   Bounds   2            -13      13                Points:          27
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.6202E-01     Volume (a.u.^3)      6103.6664
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3            -40      39                Points:          80
 PW_GRID| Volume element (a.u.^3)  0.3391         Volume (a.u.^3)      6103.6664
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -40      39                Points:          80
 RS_GRID|   Bounds   2            -40      39                Points:          80
 RS_GRID|   Bounds   3           -202     202                Points:         405

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3           -120     119                Points:         240

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -13      13                Points:          27
 RS_GRID|   Bounds   2            -13      13                Points:          27
 RS_GRID|   Bounds   3            -67      67                Points:         135

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3            -40      39                Points:          80

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

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

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                132
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Au

 Electronic structure
    Total number of core electrons                                         68.00
    Total number of valence electrons                                      11.00
    Total number of electrons                                              79.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00  2.00  2.00  2.00] 1.00
    P   [  6.00  6.00  6.00  6.00]
    D   [ 10.00 10.00]10.00
    F   [ 14.00]


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         3.06255                     -32.277758549053
                          2        0.861171                     -32.778076724500
                          3        0.116740                     -32.926391871379
                          4        0.102783E-01                 -32.927942360251
                          5        0.438593E-02                 -32.927952691607
                          6        0.274140E-02                 -32.927954090130
                          7        0.400899E-04                 -32.927954985822
                          8        0.314090E-06                 -32.927954986014

 Energy components [Hartree]           Total Energy ::          -32.927954986014
                                        Band Energy ::           -2.476171409954
                                     Kinetic Energy ::           24.537952510546
                                   Potential Energy ::          -57.465907496560
                                      Virial (-V/T) ::            2.341919419392
                                        Core Energy ::          -59.873540179719
                                          XC Energy ::           -5.078741520439
                                     Coulomb Energy ::           32.024326714144
                       Total Pseudopotential Energy ::          -84.515778514097
                       Local Pseudopotential Energy ::          -67.260358249140
                    Nonlocal Pseudopotential Energy ::          -17.255420264958
                                        Confinement ::            1.042858238323

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          1.000      -0.189225           -5.149066

                       1     2         10.000      -0.228695           -6.223099


 Total Electron Density at R=0:                                         0.000018
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                          264               264.942                        0.996


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.20E+00    1.6     0.38382942      -798.5026773789 -7.99E+02
     2 Broy./Diag. 0.20E+00    2.5     0.07750555      -813.3279976544 -1.48E+01
     3 Broy./Diag. 0.20E+00    2.5     0.10062788      -803.7375095634  9.59E+00
     4 Broy./Diag. 0.20E+00    2.5     0.02383887      -797.0196764853  6.72E+00
     5 Broy./Diag. 0.20E+00    2.5     0.00513873      -795.8672640825  1.15E+00
     6 Broy./Diag. 0.20E+00    2.6     0.00754211      -796.0831701799 -2.16E-01
     7 Broy./Diag. 0.20E+00    2.6     0.00611340      -796.1921348410 -1.09E-01
     8 Broy./Diag. 0.20E+00    2.6     0.00220545      -796.2474864939 -5.54E-02
     9 Broy./Diag. 0.20E+00    2.6     0.00128077      -796.3013312789 -5.38E-02
    10 Broy./Diag. 0.20E+00    2.6     0.00169147      -796.3024764003 -1.15E-03
    11 Broy./Diag. 0.20E+00    2.6     0.00132298      -796.2583798090  4.41E-02
    12 Broy./Diag. 0.20E+00    2.6     0.00085101      -796.1775294572  8.09E-02
    13 Broy./Diag. 0.20E+00    2.6     0.00069272      -796.1277054303  4.98E-02
    14 Broy./Diag. 0.20E+00    2.6     0.00068650      -796.1097032697  1.80E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00036905      -796.1151357122 -5.43E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00015083      -796.1368576759 -2.17E-02
    17 Broy./Diag. 0.20E+00    2.6     0.00026387      -796.1435217449 -6.66E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00017230      -796.1467438401 -3.22E-03
    19 Broy./Diag. 0.20E+00    2.6     0.00018269      -796.1373590050  9.38E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00014558      -796.1276874361  9.67E-03
    21 Broy./Diag. 0.20E+00    2.9     0.00011103      -796.1189293546  8.76E-03
    22 Broy./Diag. 0.20E+00    2.6     0.00007154      -796.1176011563  1.33E-03
    23 Broy./Diag. 0.20E+00    2.6     0.00004985      -796.1218428667 -4.24E-03
    24 Broy./Diag. 0.20E+00    2.6     0.00003378      -796.1240666724 -2.22E-03
    25 Broy./Diag. 0.20E+00    2.6     0.00002985      -796.1252518462 -1.19E-03
    26 Broy./Diag. 0.20E+00    2.9     0.00003872      -796.1249049121  3.47E-04
    27 Broy./Diag. 0.20E+00    2.8     0.00002005      -796.1241834067  7.22E-04
    28 Broy./Diag. 0.20E+00    2.6     0.00001765      -796.1230433939  1.14E-03
    29 Broy./Diag. 0.20E+00    2.8     0.00000704      -796.1226472768  3.96E-04
    30 Broy./Diag. 0.20E+00    2.9     0.00000671      -796.1229391305 -2.92E-04
    31 Broy./Diag. 0.20E+00    2.9     0.00000462      -796.1233163643 -3.77E-04
    32 Broy./Diag. 0.20E+00    2.8     0.00000310      -796.1235596959 -2.43E-04
    33 Broy./Diag. 0.20E+00    2.6     0.00000203      -796.1235951201 -3.54E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000167      -796.1235830870  1.20E-05
    35 Broy./Diag. 0.20E+00    2.6     0.00000133      -796.1235128551  7.02E-05
    36 Broy./Diag. 0.20E+00    2.6     0.00000053      -796.1234380247  7.48E-05

  *** SCF run converged in    36 steps ***


  Electronic density on regular grids:       -263.9999999999        0.0000000001
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000004
  Total charge density g-space grids:          -0.0000000004

  Overlap energy of the core charge distribution:               0.00000005867168
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.13394355886749
  Hartree energy:                                             272.73470787718435
  Exchange-correlation energy:                               -125.50829362742108
  Electronic entropic energy:                                  -0.00366824303401
  Fermi energy:                                                 0.06548777689575

  Total energy:                                              -796.12343802469093

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.067057                             -0.067057
       2     Au       1         11.067059                             -0.067059
       3     Au       1         11.067059                             -0.067059
       4     Au       1         11.067060                             -0.067060
       5     Au       1         10.958119                              0.041881
       6     Au       1         10.958113                              0.041887
       7     Au       1         10.958113                              0.041887
       8     Au       1         10.958108                              0.041892
       9     Au       1         10.975816                              0.024184
      10     Au       1         10.975818                              0.024182
      11     Au       1         10.975818                              0.024182
      12     Au       1         10.975822                              0.024178
      13     Au       1         10.974326                              0.025674
      14     Au       1         10.974321                              0.025679
      15     Au       1         10.974321                              0.025679
      16     Au       1         10.974317                              0.025683
      17     Au       1         10.952016                              0.047984
      18     Au       1         10.952011                              0.047989
      19     Au       1         10.952011                              0.047989
      20     Au       1         10.952007                              0.047993
      21     Au       1         11.072673                             -0.072673
      22     Au       1         11.072677                             -0.072677
      23     Au       1         11.072677                             -0.072677
      24     Au       1         11.072681                             -0.072681
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         10.994                         0.006
      2       Au     1      11.000         10.994                         0.006
      3       Au     1      11.000         10.994                         0.006
      4       Au     1      11.000         10.994                         0.006
      5       Au     1      11.000         11.002                        -0.002
      6       Au     1      11.000         11.002                        -0.002
      7       Au     1      11.000         11.002                        -0.002
      8       Au     1      11.000         11.002                        -0.002
      9       Au     1      11.000         11.003                        -0.003
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         11.003                        -0.003
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.004                        -0.004
     17       Au     1      11.000         10.998                         0.002
     18       Au     1      11.000         10.998                         0.002
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.998                         0.002
     21       Au     1      11.000         10.999                         0.001
     22       Au     1      11.000         10.999                         0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.123442211523866


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1234422115
  Used time                  =              100.779
 ---------------------------------------------------

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

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.03049229      -796.1265920178 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.6     0.06083826      -796.1393442353 -1.28E-02
     3 Broy./Diag. 0.20E+00    2.7     0.03151748      -796.0698122193  6.95E-02
     4 Broy./Diag. 0.20E+00    2.8     0.00109342      -796.1432117270 -7.34E-02
     5 Broy./Diag. 0.20E+00    2.8     0.00069709      -796.1329556422  1.03E-02
     6 Broy./Diag. 0.20E+00    2.9     0.00028829      -796.1210139322  1.19E-02
     7 Broy./Diag. 0.20E+00    2.9     0.00029903      -796.1189087885  2.11E-03
     8 Broy./Diag. 0.20E+00    2.9     0.00025341      -796.1197339179 -8.25E-04
     9 Broy./Diag. 0.20E+00    2.6     0.00008336      -796.1204347132 -7.01E-04
    10 Broy./Diag. 0.20E+00    2.6     0.00005709      -796.1210874828 -6.53E-04
    11 Broy./Diag. 0.20E+00    2.6     0.00014173      -796.1213979339 -3.10E-04
    12 Broy./Diag. 0.20E+00    2.6     0.00006245      -796.1229234868 -1.53E-03
    13 Broy./Diag. 0.20E+00    2.6     0.00006146      -796.1228959509  2.75E-05
    14 Broy./Diag. 0.20E+00    2.6     0.00003196      -796.1230236747 -1.28E-04
    15 Broy./Diag. 0.20E+00    2.6     0.00002126      -796.1235360029 -5.12E-04
    16 Broy./Diag. 0.20E+00    2.6     0.00001771      -796.1239900017 -4.54E-04
    17 Broy./Diag. 0.20E+00    2.6     0.00002206      -796.1242918412 -3.02E-04
    18 Broy./Diag. 0.20E+00    2.6     0.00001523      -796.1243745876 -8.27E-05
    19 Broy./Diag. 0.20E+00    2.6     0.00000612      -796.1242623645  1.12E-04
    20 Broy./Diag. 0.20E+00    2.6     0.00000619      -796.1242114678  5.09E-05
    21 Broy./Diag. 0.20E+00    2.6     0.00000548      -796.1242687791 -5.73E-05
    22 Broy./Diag. 0.20E+00    2.6     0.00000314      -796.1243271173 -5.83E-05
    23 Broy./Diag. 0.20E+00    2.6     0.00000401      -796.1243488762 -2.18E-05
    24 Broy./Diag. 0.20E+00    2.6     0.00000332      -796.1243284209  2.05E-05
    25 Broy./Diag. 0.20E+00    2.8     0.00000195      -796.1242732496  5.52E-05
    26 Broy./Diag. 0.20E+00    2.9     0.00000251      -796.1242614234  1.18E-05
    27 Broy./Diag. 0.20E+00    2.9     0.00000125      -796.1242661372 -4.71E-06
    28 Broy./Diag. 0.20E+00    2.9     0.00000108      -796.1242903616 -2.42E-05
    29 Broy./Diag. 0.20E+00    2.9     0.00000162      -796.1243003331 -9.97E-06
    30 Broy./Diag. 0.20E+00    2.9     0.00000110      -796.1243047411 -4.41E-06
    31 Broy./Diag. 0.20E+00    2.9     0.00000066      -796.1243011340  3.61E-06

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -264.0000007330       -0.0000007330
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000007335
  Total charge density g-space grids:          -0.0000007335

  Overlap energy of the core charge distribution:               0.00000005918347
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.14050436769213
  Hartree energy:                                             272.73747259890052
  Exchange-correlation energy:                               -125.51846164433663
  Electronic entropic energy:                                  -0.00368887114450
  Fermi energy:                                                 0.06508247487362

  Total energy:                                              -796.12430113397147

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.068542                             -0.068542
       2     Au       1         11.068556                             -0.068556
       3     Au       1         11.068556                             -0.068556
       4     Au       1         11.068567                             -0.068567
       5     Au       1         10.956095                              0.043905
       6     Au       1         10.956087                              0.043913
       7     Au       1         10.956087                              0.043913
       8     Au       1         10.956080                              0.043920
       9     Au       1         10.976292                              0.023708
      10     Au       1         10.976292                              0.023708
      11     Au       1         10.976292                              0.023708
      12     Au       1         10.976293                              0.023707
      13     Au       1         10.974419                              0.025581
      14     Au       1         10.974414                              0.025586
      15     Au       1         10.974414                              0.025586
      16     Au       1         10.974409                              0.025591
      17     Au       1         10.952013                              0.047987
      18     Au       1         10.952008                              0.047992
      19     Au       1         10.952008                              0.047992
      20     Au       1         10.952004                              0.047996
      21     Au       1         11.072639                             -0.072639
      22     Au       1         11.072643                             -0.072643
      23     Au       1         11.072643                             -0.072643
      24     Au       1         11.072647                             -0.072647
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         10.995                         0.005
      2       Au     1      11.000         10.995                         0.005
      3       Au     1      11.000         10.995                         0.005
      4       Au     1      11.000         10.995                         0.005
      5       Au     1      11.000         11.001                        -0.001
      6       Au     1      11.000         11.001                        -0.001
      7       Au     1      11.000         11.001                        -0.001
      8       Au     1      11.000         11.001                        -0.001
      9       Au     1      11.000         11.003                        -0.003
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         11.003                        -0.003
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.004                        -0.004
     17       Au     1      11.000         10.998                         0.002
     18       Au     1      11.000         10.998                         0.002
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.998                         0.002
     21       Au     1      11.000         10.999                         0.001
     22       Au     1      11.000         10.999                         0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.124265667098939


 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1242656671
  Real energy change         =        -0.0008234556
  Predicted change in energy =        -0.0004989617
  Scaling factor             =         0.0000000000
  Step size                  =         0.0497814969
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               89.434

  Convergence check :
  Max. step size             =         0.0497814969
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0117728699
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0032991698
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008403081
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

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

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.6     0.09261436      -796.1314353147 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.16188767      -795.1982952901  9.33E-01
     3 Broy./Diag. 0.20E+00    2.7     0.15418115      -795.4904175201 -2.92E-01
     4 Broy./Diag. 0.20E+00    2.7     0.00726062      -796.6868431776 -1.20E+00
     5 Broy./Diag. 0.20E+00    2.5     0.00581368      -796.4419657036  2.45E-01
     6 Broy./Diag. 0.20E+00    2.6     0.00187811      -796.2677391719  1.74E-01
     7 Broy./Diag. 0.20E+00    2.6     0.00253345      -796.1616074989  1.06E-01
     8 Broy./Diag. 0.20E+00    2.6     0.00025604      -796.0962301429  6.54E-02
     9 Broy./Diag. 0.20E+00    2.6     0.00035590      -796.1096437405 -1.34E-02
    10 Broy./Diag. 0.20E+00    2.8     0.00011212      -796.1202441101 -1.06E-02
    11 Broy./Diag. 0.20E+00    2.9     0.00016680      -796.1230828582 -2.84E-03
    12 Broy./Diag. 0.20E+00    2.9     0.00032479      -796.1217567376  1.33E-03
    13 Broy./Diag. 0.20E+00    2.9     0.00016179      -796.1190838230  2.67E-03
    14 Broy./Diag. 0.20E+00    2.8     0.00013402      -796.1179822532  1.10E-03
    15 Broy./Diag. 0.20E+00    2.9     0.00008382      -796.1217671010 -3.78E-03
    16 Broy./Diag. 0.20E+00    2.8     0.00005720      -796.1258980006 -4.13E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00007340      -796.1272945147 -1.40E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00004885      -796.1264733021  8.21E-04
    19 Broy./Diag. 0.20E+00    2.6     0.00002074      -796.1253881070  1.09E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00003434      -796.1246264508  7.62E-04
    21 Broy./Diag. 0.20E+00    2.6     0.00004713      -796.1247351130 -1.09E-04
    22 Broy./Diag. 0.20E+00    2.6     0.00001713      -796.1249117985 -1.77E-04
    23 Broy./Diag. 0.20E+00    2.6     0.00000881      -796.1252318556 -3.20E-04
    24 Broy./Diag. 0.20E+00    2.7     0.00000785      -796.1254263741 -1.95E-04
    25 Broy./Diag. 0.20E+00    2.9     0.00000564      -796.1254495912 -2.32E-05
    26 Broy./Diag. 0.20E+00    2.9     0.00000307      -796.1253894282  6.02E-05
    27 Broy./Diag. 0.20E+00    2.8     0.00000243      -796.1252597564  1.30E-04
    28 Broy./Diag. 0.20E+00    2.9     0.00000345      -796.1252051899  5.46E-05
    29 Broy./Diag. 0.20E+00    2.9     0.00000330      -796.1251797542  2.54E-05
    30 Broy./Diag. 0.20E+00    2.9     0.00000239      -796.1252156105 -3.59E-05
    31 Broy./Diag. 0.20E+00    2.9     0.00000334      -796.1252523611 -3.68E-05
    32 Broy./Diag. 0.20E+00    2.9     0.00000148      -796.1253071003 -5.47E-05
    33 Broy./Diag. 0.20E+00    2.9     0.00000103      -796.1253435987 -3.65E-05
    34 Broy./Diag. 0.20E+00    2.8     0.00000106      -796.1253502751 -6.68E-06
    35 Broy./Diag. 0.20E+00    2.6     0.00000082      -796.1253580366 -7.76E-06

  *** SCF run converged in    35 steps ***


  Electronic density on regular grids:       -263.9999988986        0.0000011014
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000011010
  Total charge density g-space grids:           0.0000011010

  Overlap energy of the core charge distribution:               0.00000006207763
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.17470824919099
  Hartree energy:                                             272.73392872628187
  Exchange-correlation energy:                               -125.55008938361165
  Electronic entropic energy:                                  -0.00377802653258
  Fermi energy:                                                 0.06435291694719

  Total energy:                                              -796.12535803663934

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.071103                             -0.071103
       2     Au       1         11.071203                             -0.071203
       3     Au       1         11.071203                             -0.071203
       4     Au       1         11.071285                             -0.071285
       5     Au       1         10.953513                              0.046487
       6     Au       1         10.953494                              0.046506
       7     Au       1         10.953494                              0.046506
       8     Au       1         10.953478                              0.046522
       9     Au       1         10.975708                              0.024292
      10     Au       1         10.975693                              0.024307
      11     Au       1         10.975693                              0.024307
      12     Au       1         10.975675                              0.024325
      13     Au       1         10.974822                              0.025178
      14     Au       1         10.974813                              0.025187
      15     Au       1         10.974813                              0.025187
      16     Au       1         10.974806                              0.025194
      17     Au       1         10.952011                              0.047989
      18     Au       1         10.952002                              0.047998
      19     Au       1         10.952002                              0.047998
      20     Au       1         10.951995                              0.048005
      21     Au       1         11.072791                             -0.072791
      22     Au       1         11.072798                             -0.072798
      23     Au       1         11.072798                             -0.072798
      24     Au       1         11.072806                             -0.072806
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         10.997                         0.003
      2       Au     1      11.000         10.997                         0.003
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.997                         0.003
      5       Au     1      11.000         10.999                         0.001
      6       Au     1      11.000         10.999                         0.001
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.999                         0.001
      9       Au     1      11.000         11.004                        -0.004
     10       Au     1      11.000         11.004                        -0.004
     11       Au     1      11.000         11.004                        -0.004
     12       Au     1      11.000         11.004                        -0.004
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.004                        -0.004
     17       Au     1      11.000         10.998                         0.002
     18       Au     1      11.000         10.998                         0.002
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.998                         0.002
     21       Au     1      11.000         10.998                         0.002
     22       Au     1      11.000         10.998                         0.002
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         10.998                         0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.125379774380463


 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1253797744
  Real energy change         =        -0.0011141073
  Predicted change in energy =        -0.0009535595
  Scaling factor             =         0.0000000000
  Step size                  =         0.1299293631
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              101.360

  Convergence check :
  Max. step size             =         0.1299293631
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0317584015
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0030129640
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008441813
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

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

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.02550409      -796.1280698266 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.04744153      -795.9329643202  1.95E-01
     3 Broy./Diag. 0.20E+00    2.4     0.02110511      -796.1609773072 -2.28E-01
     4 Broy./Diag. 0.20E+00    2.5     0.00134175      -796.1549050476  6.07E-03
     5 Broy./Diag. 0.20E+00    2.5     0.00062153      -796.1325228499  2.24E-02
     6 Broy./Diag. 0.20E+00    2.6     0.00052186      -796.1222261555  1.03E-02
     7 Broy./Diag. 0.20E+00    2.6     0.00029482      -796.1163624960  5.86E-03
     8 Broy./Diag. 0.20E+00    2.6     0.00025464      -796.1165140576 -1.52E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00009787      -796.1192891535 -2.78E-03
    10 Broy./Diag. 0.20E+00    2.6     0.00011037      -796.1212334922 -1.94E-03
    11 Broy./Diag. 0.20E+00    2.6     0.00009618      -796.1234041844 -2.17E-03
    12 Broy./Diag. 0.20E+00    2.6     0.00005846      -796.1242789359 -8.75E-04
    13 Broy./Diag. 0.20E+00    2.6     0.00002445      -796.1247119455 -4.33E-04
    14 Broy./Diag. 0.20E+00    2.6     0.00003309      -796.1243546643  3.57E-04
    15 Broy./Diag. 0.20E+00    2.6     0.00003390      -796.1248885275 -5.34E-04
    16 Broy./Diag. 0.20E+00    2.6     0.00003000      -796.1254001155 -5.12E-04
    17 Broy./Diag. 0.20E+00    2.6     0.00001781      -796.1258916053 -4.91E-04
    18 Broy./Diag. 0.20E+00    2.5     0.00001317      -796.1261455256 -2.54E-04
    19 Broy./Diag. 0.20E+00    2.6     0.00000610      -796.1259600682  1.85E-04
    20 Broy./Diag. 0.20E+00    2.6     0.00000835      -796.1257214211  2.39E-04
    21 Broy./Diag. 0.20E+00    2.9     0.00000647      -796.1255219325  1.99E-04
    22 Broy./Diag. 0.20E+00    2.6     0.00000531      -796.1254880051  3.39E-05
    23 Broy./Diag. 0.20E+00    2.6     0.00000442      -796.1255188005 -3.08E-05
    24 Broy./Diag. 0.20E+00    2.7     0.00000369      -796.1256081322 -8.93E-05
    25 Broy./Diag. 0.20E+00    2.9     0.00000192      -796.1257500490 -1.42E-04
    26 Broy./Diag. 0.20E+00    2.9     0.00000309      -796.1258066980 -5.66E-05
    27 Broy./Diag. 0.20E+00    2.8     0.00000341      -796.1258491221 -4.24E-05
    28 Broy./Diag. 0.20E+00    2.6     0.00000488      -796.1258026097  4.65E-05
    29 Broy./Diag. 0.20E+00    2.6     0.00000276      -796.1257595784  4.30E-05
    30 Broy./Diag. 0.20E+00    2.6     0.00000191      -796.1257910343 -3.15E-05
    31 Broy./Diag. 0.20E+00    2.6     0.00000155      -796.1258421755 -5.11E-05
    32 Broy./Diag. 0.20E+00    2.5     0.00000086      -796.1258975035 -5.53E-05

  *** SCF run converged in    32 steps ***


  Electronic density on regular grids:       -264.0000215845       -0.0000215845
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000215850
  Total charge density g-space grids:          -0.0000215850

  Overlap energy of the core charge distribution:               0.00000006375027
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.19239321972503
  Hartree energy:                                             272.72997193004517
  Exchange-correlation energy:                               -125.56432282731224
  Electronic entropic energy:                                  -0.00381223620829
  Fermi energy:                                                 0.06426898498586

  Total energy:                                              -796.12589750348820

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.071255                             -0.071255
       2     Au       1         11.071580                             -0.071580
       3     Au       1         11.071580                             -0.071580
       4     Au       1         11.071845                             -0.071845
       5     Au       1         10.953727                              0.046273
       6     Au       1         10.953678                              0.046322
       7     Au       1         10.953678                              0.046322
       8     Au       1         10.953639                              0.046361
       9     Au       1         10.975016                              0.024984
      10     Au       1         10.974959                              0.025041
      11     Au       1         10.974959                              0.025041
      12     Au       1         10.974890                              0.025110
      13     Au       1         10.974658                              0.025342
      14     Au       1         10.974642                              0.025358
      15     Au       1         10.974642                              0.025358
      16     Au       1         10.974627                              0.025373
      17     Au       1         10.952244                              0.047756
      18     Au       1         10.952223                              0.047777
      19     Au       1         10.952223                              0.047777
      20     Au       1         10.952206                              0.047794
      21     Au       1         11.072916                             -0.072916
      22     Au       1         11.072931                             -0.072931
      23     Au       1         11.072931                             -0.072931
      24     Au       1         11.072950                             -0.072950
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         10.997                         0.003
      2       Au     1      11.000         10.997                         0.003
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.997                         0.003
      5       Au     1      11.000         10.999                         0.001
      6       Au     1      11.000         10.999                         0.001
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.999                         0.001
      9       Au     1      11.000         11.004                        -0.004
     10       Au     1      11.000         11.004                        -0.004
     11       Au     1      11.000         11.004                        -0.004
     12       Au     1      11.000         11.004                        -0.004
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.004                        -0.004
     17       Au     1      11.000         10.998                         0.002
     18       Au     1      11.000         10.998                         0.002
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.998                         0.002
     21       Au     1      11.000         10.998                         0.002
     22       Au     1      11.000         10.998                         0.002
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         10.998                         0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.125908288103915


 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1259082881
  Real energy change         =        -0.0005285137
  Predicted change in energy =        -0.0003004310
  Scaling factor             =         0.0000000000
  Step size                  =         0.0530208848
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               89.088

  Convergence check :
  Max. step size             =         0.0530208848
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0161905193
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0026380289
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008015174
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

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

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.09840233      -796.1321865301 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.17024823      -794.8141346953  1.32E+00
     3 Broy./Diag. 0.20E+00    2.5     0.06418955      -796.6273302884 -1.81E+00
     4 Broy./Diag. 0.20E+00    2.7     0.01291601      -796.4465319410  1.81E-01
     5 Broy./Diag. 0.20E+00    2.8     0.00434112      -796.2776137579  1.69E-01
     6 Broy./Diag. 0.20E+00    2.6     0.00318131      -796.1564595272  1.21E-01
     7 Broy./Diag. 0.20E+00    2.7     0.00095940      -796.0837426259  7.27E-02
     8 Broy./Diag. 0.20E+00    2.9     0.00052439      -796.0888738856 -5.13E-03
     9 Broy./Diag. 0.20E+00    2.9     0.00048059      -796.1012613870 -1.24E-02
    10 Broy./Diag. 0.20E+00    2.9     0.00032734      -796.1153992281 -1.41E-02
    11 Broy./Diag. 0.20E+00    2.9     0.00032028      -796.1224304065 -7.03E-03
    12 Broy./Diag. 0.20E+00    2.9     0.00029479      -796.1218524329  5.78E-04
    13 Broy./Diag. 0.20E+00    2.9     0.00011630      -796.1199673107  1.89E-03
    14 Broy./Diag. 0.20E+00    2.9     0.00009587      -796.1181301627  1.84E-03
    15 Broy./Diag. 0.20E+00    2.9     0.00010726      -796.1226136940 -4.48E-03
    16 Broy./Diag. 0.20E+00    2.9     0.00004744      -796.1256688228 -3.06E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00007638      -796.1276160408 -1.95E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00007634      -796.1278589337 -2.43E-04
    19 Broy./Diag. 0.20E+00    2.6     0.00005206      -796.1275788281  2.80E-04
    20 Broy./Diag. 0.20E+00    2.6     0.00002531      -796.1268537244  7.25E-04
    21 Broy./Diag. 0.20E+00    2.6     0.00002161      -796.1259053441  9.48E-04
    22 Broy./Diag. 0.20E+00    2.6     0.00000986      -796.1258148797  9.05E-05
    23 Broy./Diag. 0.20E+00    2.6     0.00001826      -796.1260055866 -1.91E-04
    24 Broy./Diag. 0.20E+00    2.6     0.00001083      -796.1263941378 -3.89E-04
    25 Broy./Diag. 0.20E+00    2.6     0.00000796      -796.1266220467 -2.28E-04
    26 Broy./Diag. 0.20E+00    2.6     0.00000419      -796.1267338556 -1.12E-04
    27 Broy./Diag. 0.20E+00    2.6     0.00000333      -796.1268060498 -7.22E-05
    28 Broy./Diag. 0.20E+00    2.6     0.00000240      -796.1267064448  9.96E-05
    29 Broy./Diag. 0.20E+00    2.6     0.00000363      -796.1266253374  8.11E-05
    30 Broy./Diag. 0.20E+00    2.6     0.00000499      -796.1265527323  7.26E-05
    31 Broy./Diag. 0.20E+00    2.6     0.00000751      -796.1265612052 -8.47E-06
    32 Broy./Diag. 0.20E+00    2.6     0.00000246      -796.1266460372 -8.48E-05
    33 Broy./Diag. 0.20E+00    2.6     0.00000324      -796.1267197871 -7.37E-05
    34 Broy./Diag. 0.20E+00    2.8     0.00000198      -796.1268405815 -1.21E-04
    35 Broy./Diag. 0.20E+00    2.6     0.00000213      -796.1268662761 -2.57E-05
    36 Broy./Diag. 0.20E+00    2.6     0.00000165      -796.1268612539  5.02E-06
    37 Broy./Diag. 0.20E+00    2.6     0.00000209      -796.1268295567  3.17E-05
    38 Broy./Diag. 0.20E+00    2.6     0.00000091      -796.1268040638  2.55E-05

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -263.9999860933        0.0000139067
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000139062
  Total charge density g-space grids:           0.0000139062

  Overlap energy of the core charge distribution:               0.00000007051355
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.25189224967511
  Hartree energy:                                             272.71343635822728
  Exchange-correlation energy:                               -125.60811062434986
  Electronic entropic energy:                                  -0.00389446151228
  Fermi energy:                                                 0.06429939692672

  Total energy:                                              -796.12680406382117

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.069025                             -0.069025
       2     Au       1         11.071831                             -0.071831
       3     Au       1         11.071831                             -0.071831
       4     Au       1         11.074125                             -0.074125
       5     Au       1         10.955572                              0.044428
       6     Au       1         10.955197                              0.044803
       7     Au       1         10.955197                              0.044803
       8     Au       1         10.954916                              0.045084
       9     Au       1         10.973621                              0.026379
      10     Au       1         10.973078                              0.026922
      11     Au       1         10.973078                              0.026922
      12     Au       1         10.972418                              0.027582
      13     Au       1         10.973807                              0.026193
      14     Au       1         10.973687                              0.026313
      15     Au       1         10.973687                              0.026313
      16     Au       1         10.973575                              0.026425
      17     Au       1         10.953135                              0.046865
      18     Au       1         10.952964                              0.047036
      19     Au       1         10.952964                              0.047036
      20     Au       1         10.952825                              0.047175
      21     Au       1         11.073231                             -0.073231
      22     Au       1         11.073359                             -0.073359
      23     Au       1         11.073359                             -0.073359
      24     Au       1         11.073517                             -0.073517
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         10.997                         0.003
      2       Au     1      11.000         10.997                         0.003
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.997                         0.003
      5       Au     1      11.000         10.999                         0.001
      6       Au     1      11.000         10.999                         0.001
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.999                         0.001
      9       Au     1      11.000         11.003                        -0.003
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         11.003                        -0.003
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.004                        -0.004
     17       Au     1      11.000         10.998                         0.002
     18       Au     1      11.000         10.998                         0.002
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.998                         0.002
     21       Au     1      11.000         10.998                         0.002
     22       Au     1      11.000         10.998                         0.002
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         10.998                         0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.126867456822652


 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1268674568
  Real energy change         =        -0.0009591687
  Predicted change in energy =        -0.0009978422
  Scaling factor             =         0.0000000000
  Step size                  =         0.1572821895
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              107.269

  Convergence check :
  Max. step size             =         0.1572821895
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0547076748
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0022035652
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003146132
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      5
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.6     0.01467465      -796.1257413137 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.02792240      -796.1638687731 -3.81E-02
     3 Broy./Diag. 0.20E+00    2.5     0.01384947      -796.1208490553  4.30E-02
     4 Broy./Diag. 0.20E+00    2.5     0.00037306      -796.1339746722 -1.31E-02
     5 Broy./Diag. 0.20E+00    2.5     0.00022579      -796.1318845475  2.09E-03
     6 Broy./Diag. 0.20E+00    2.6     0.00019356      -796.1289963724  2.89E-03
     7 Broy./Diag. 0.20E+00    2.6     0.00013290      -796.1296392392 -6.43E-04
     8 Broy./Diag. 0.20E+00    2.6     0.00014758      -796.1302040237 -5.65E-04
     9 Broy./Diag. 0.20E+00    2.6     0.00005772      -796.1298804333  3.24E-04
    10 Broy./Diag. 0.20E+00    2.6     0.00005380      -796.1291415327  7.39E-04
    11 Broy./Diag. 0.20E+00    2.6     0.00005933      -796.1285780774  5.63E-04
    12 Broy./Diag. 0.20E+00    2.6     0.00003962      -796.1276485456  9.30E-04
    13 Broy./Diag. 0.20E+00    2.6     0.00001913      -796.1273276815  3.21E-04
    14 Broy./Diag. 0.20E+00    2.6     0.00001164      -796.1274892379 -1.62E-04
    15 Broy./Diag. 0.20E+00    2.6     0.00001768      -796.1272013953  2.88E-04
    16 Broy./Diag. 0.20E+00    2.8     0.00001446      -796.1272940167 -9.26E-05
    17 Broy./Diag. 0.20E+00    2.9     0.00001312      -796.1270898952  2.04E-04
    18 Broy./Diag. 0.20E+00    2.9     0.00000654      -796.1270938408 -3.95E-06
    19 Broy./Diag. 0.20E+00    2.6     0.00000363      -796.1269985530  9.53E-05
    20 Broy./Diag. 0.20E+00    2.6     0.00000278      -796.1269591160  3.94E-05
    21 Broy./Diag. 0.20E+00    2.9     0.00000294      -796.1270104773 -5.14E-05
    22 Broy./Diag. 0.20E+00    2.9     0.00000244      -796.1270246266 -1.41E-05
    23 Broy./Diag. 0.20E+00    2.9     0.00000297      -796.1270406070 -1.60E-05
    24 Broy./Diag. 0.20E+00    2.8     0.00000208      -796.1270328275  7.78E-06
    25 Broy./Diag. 0.20E+00    2.9     0.00000081      -796.1270195315  1.33E-05

  *** SCF run converged in    25 steps ***


  Electronic density on regular grids:       -264.0000140215       -0.0000140215
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000140220
  Total charge density g-space grids:          -0.0000140220

  Overlap energy of the core charge distribution:               0.00000006967653
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.24293410728603
  Hartree energy:                                             272.71596534627412
  Exchange-correlation energy:                               -125.60192807506208
  Electronic entropic energy:                                  -0.00386333897031
  Fermi energy:                                                 0.06435982038839

  Total energy:                                              -796.12701953145825

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064698                             -0.064698
       2     Au       1         11.071711                             -0.071711
       3     Au       1         11.071711                             -0.071711
       4     Au       1         11.077451                             -0.077451
       5     Au       1         10.956307                              0.043693
       6     Au       1         10.955318                              0.044682
       7     Au       1         10.955318                              0.044682
       8     Au       1         10.954621                              0.045379
       9     Au       1         10.974661                              0.025339
      10     Au       1         10.973315                              0.026685
      11     Au       1         10.973315                              0.026685
      12     Au       1         10.971690                              0.028310
      13     Au       1         10.974025                              0.025975
      14     Au       1         10.973742                              0.026258
      15     Au       1         10.973742                              0.026258
      16     Au       1         10.973483                              0.026517
      17     Au       1         10.953368                              0.046632
      18     Au       1         10.952907                              0.047093
      19     Au       1         10.952907                              0.047093
      20     Au       1         10.952531                              0.047469
      21     Au       1         11.072965                             -0.072965
      22     Au       1         11.073276                             -0.073276
      23     Au       1         11.073276                             -0.073276
      24     Au       1         11.073665                             -0.073665
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         10.997                         0.003
      2       Au     1      11.000         10.997                         0.003
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.997                         0.003
      5       Au     1      11.000         11.000                         0.000
      6       Au     1      11.000         10.999                         0.001
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.999                         0.001
      9       Au     1      11.000         11.004                        -0.004
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         11.003                        -0.003
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.004                        -0.004
     17       Au     1      11.000         10.998                         0.002
     18       Au     1      11.000         10.998                         0.002
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.998                         0.002
     21       Au     1      11.000         10.998                         0.002
     22       Au     1      11.000         10.998                         0.002
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.126976150171686


 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1269761502
  Real energy change         =        -0.0001086933
  Predicted change in energy =        -0.0000464579
  Scaling factor             =         0.0000000000
  Step size                  =         0.0361300064
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               72.467

  Convergence check :
  Max. step size             =         0.0361300064
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0061248565
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0040464051
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006657965
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      6
 --------------------------

  Step is scaled; Scaling factor =  0.01212

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.6     0.17051228      -796.1311507731 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.21490604      -795.1874052055  9.44E-01
     3 Broy./Diag. 0.20E+00    2.5     0.19548942      -795.8146170792 -6.27E-01
     4 Broy./Diag. 0.20E+00    2.5     0.01282806      -796.6497520075 -8.35E-01
     5 Broy./Diag. 0.20E+00    2.5     0.01190839      -796.4099500827  2.40E-01
     6 Broy./Diag. 0.20E+00    2.6     0.00404998      -796.1765896616  2.33E-01
     7 Broy./Diag. 0.20E+00    2.7     0.00263936      -796.1325963570  4.40E-02
     8 Broy./Diag. 0.20E+00    2.6     0.00054393      -796.1225373306  1.01E-02
     9 Broy./Diag. 0.20E+00    2.8     0.00050287      -796.1298367335 -7.30E-03
    10 Broy./Diag. 0.20E+00    2.9     0.00024741      -796.1360236053 -6.19E-03
    11 Broy./Diag. 0.20E+00    2.9     0.00037947      -796.1398643751 -3.84E-03
    12 Broy./Diag. 0.20E+00    2.9     0.00032164      -796.1436493410 -3.78E-03
    13 Broy./Diag. 0.20E+00    2.9     0.00045223      -796.1460904342 -2.44E-03
    14 Broy./Diag. 0.20E+00    2.6     0.00026755      -796.1495741104 -3.48E-03
    15 Broy./Diag. 0.20E+00    2.6     0.00022375      -796.1483928909  1.18E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00009764      -796.1509393311 -2.55E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00010457      -796.1522702765 -1.33E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00009753      -796.1536370829 -1.37E-03
    19 Broy./Diag. 0.20E+00    2.6     0.00006070      -796.1550883840 -1.45E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00005247      -796.1554549068 -3.67E-04
    21 Broy./Diag. 0.20E+00    2.6     0.00002324      -796.1552655424  1.89E-04
    22 Broy./Diag. 0.20E+00    2.9     0.00002461      -796.1544554098  8.10E-04
    23 Broy./Diag. 0.20E+00    2.9     0.00002395      -796.1540730804  3.82E-04
    24 Broy./Diag. 0.20E+00    2.9     0.00002243      -796.1539961977  7.69E-05
    25 Broy./Diag. 0.20E+00    2.8     0.00001437      -796.1540035724 -7.37E-06
    26 Broy./Diag. 0.20E+00    2.6     0.00000712      -796.1542738268 -2.70E-04
    27 Broy./Diag. 0.20E+00    2.6     0.00000747      -796.1544214889 -1.48E-04
    28 Broy./Diag. 0.20E+00    2.6     0.00000602      -796.1546010737 -1.80E-04
    29 Broy./Diag. 0.20E+00    2.6     0.00000808      -796.1546351809 -3.41E-05
    30 Broy./Diag. 0.20E+00    2.8     0.00000908      -796.1546346998  4.81E-07
    31 Broy./Diag. 0.20E+00    2.6     0.00000590      -796.1546286971  6.00E-06
    32 Broy./Diag. 0.20E+00    2.6     0.00000515      -796.1546034156  2.53E-05
    33 Broy./Diag. 0.20E+00    2.6     0.00000336      -796.1546707528 -6.73E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000295      -796.1547191655 -4.84E-05
    35 Broy./Diag. 0.20E+00    2.6     0.00000285      -796.1547866937 -6.75E-05
    36 Broy./Diag. 0.20E+00    2.6     0.00000268      -796.1547996248 -1.29E-05
    37 Broy./Diag. 0.20E+00    2.6     0.00000218      -796.1548020133 -2.39E-06
    38 Broy./Diag. 0.20E+00    2.8     0.00000064      -796.1548132049 -1.12E-05

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -263.9999928210        0.0000071790
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000071785
  Total charge density g-space grids:           0.0000071785

  Overlap energy of the core charge distribution:               0.00000009812727
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.19537643232036
  Hartree energy:                                             272.76074907388966
  Exchange-correlation energy:                               -125.62746757002054
  Electronic entropic energy:                                  -0.00334359489037
  Fermi energy:                                                 0.06860087324131

  Total energy:                                              -796.15481320488709

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.982797                              0.017203
       2     Au       1         11.078546                             -0.078546
       3     Au       1         11.078540                             -0.078540
       4     Au       1         11.151632                             -0.151632
       5     Au       1         10.972583                              0.027417
       6     Au       1         10.945291                              0.054709
       7     Au       1         10.945292                              0.054708
       8     Au       1         10.950864                              0.049136
       9     Au       1         10.997782                              0.002218
      10     Au       1         10.973294                              0.026706
      11     Au       1         10.973295                              0.026705
      12     Au       1         10.944932                              0.055068
      13     Au       1         10.977783                              0.022217
      14     Au       1         10.973612                              0.026388
      15     Au       1         10.973613                              0.026387
      16     Au       1         10.970669                              0.029331
      17     Au       1         10.963443                              0.036557
      18     Au       1         10.952399                              0.047601
      19     Au       1         10.952399                              0.047601
      20     Au       1         10.943770                              0.056230
      21     Au       1         11.071397                             -0.071397
      22     Au       1         11.073618                             -0.073618
      23     Au       1         11.073618                             -0.073618
      24     Au       1         11.078832                             -0.078832
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.008                        -0.008
      2       Au     1      11.000         10.993                         0.007
      3       Au     1      11.000         10.993                         0.007
      4       Au     1      11.000         11.004                        -0.004
      5       Au     1      11.000         11.002                        -0.002
      6       Au     1      11.000         10.995                         0.005
      7       Au     1      11.000         10.995                         0.005
      8       Au     1      11.000         10.991                         0.009
      9       Au     1      11.000         11.013                        -0.013
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         10.998                         0.002
     13       Au     1      11.000         11.005                        -0.005
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.005                        -0.005
     16       Au     1      11.000         10.998                         0.002
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.996                         0.004
     21       Au     1      11.000         10.998                         0.002
     22       Au     1      11.000         10.998                         0.002
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.154847727076913


 --------  Informations at step =     6 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1548477271
  Real energy change         =        -0.0278715769
  Predicted change in energy =        -0.0756216982
  Scaling factor             =         0.0121226686
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              106.934

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0771523328
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0563925871
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0085234084
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      7
 --------------------------

  Step is scaled; Scaling factor =  0.00085

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.30706424      -796.1758335688 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.41727064      -795.8182401299  3.58E-01
     3 Broy./Diag. 0.20E+00    2.5     0.34973524      -794.9555252319  8.63E-01
     4 Broy./Diag. 0.20E+00    2.5     0.03295683      -796.9595237359 -2.00E+00
     5 Broy./Diag. 0.20E+00    2.5     0.01053571      -796.8377884391  1.22E-01
     6 Broy./Diag. 0.20E+00    2.6     0.01067777      -796.5425447420  2.95E-01
     7 Broy./Diag. 0.20E+00    2.6     0.00478654      -796.3093287038  2.33E-01
     8 Broy./Diag. 0.20E+00    2.6     0.00177137      -796.2053337284  1.04E-01
     9 Broy./Diag. 0.20E+00    2.6     0.00137601      -796.2057136441 -3.80E-04
    10 Broy./Diag. 0.20E+00    2.6     0.00087804      -796.2221621262 -1.64E-02
    11 Broy./Diag. 0.20E+00    2.6     0.00084104      -796.2352731426 -1.31E-02
    12 Broy./Diag. 0.20E+00    2.6     0.00122110      -796.2384986660 -3.23E-03
    13 Broy./Diag. 0.20E+00    2.6     0.00093026      -796.2242968313  1.42E-02
    14 Broy./Diag. 0.20E+00    2.6     0.00038571      -796.2042181436  2.01E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00030415      -796.1962873172  7.93E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00039714      -796.1938429386  2.44E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00036928      -796.2009431898 -7.10E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00017990      -796.2016158033 -6.73E-04
    19 Broy./Diag. 0.20E+00    2.6     0.00011702      -796.2035804586 -1.96E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00006222      -796.2031537695  4.27E-04
    21 Broy./Diag. 0.20E+00    2.6     0.00003659      -796.2012254409  1.93E-03
    22 Broy./Diag. 0.20E+00    2.6     0.00008615      -796.1998741816  1.35E-03
    23 Broy./Diag. 0.20E+00    2.6     0.00006761      -796.1988500986  1.02E-03
    24 Broy./Diag. 0.20E+00    2.6     0.00005499      -796.1992325470 -3.82E-04
    25 Broy./Diag. 0.20E+00    2.6     0.00002973      -796.1996218457 -3.89E-04
    26 Broy./Diag. 0.20E+00    2.7     0.00001817      -796.1997858754 -1.64E-04
    27 Broy./Diag. 0.20E+00    2.9     0.00001980      -796.1997658179  2.01E-05
    28 Broy./Diag. 0.20E+00    2.9     0.00001696      -796.1993152643  4.51E-04
    29 Broy./Diag. 0.20E+00    2.8     0.00002081      -796.1990261431  2.89E-04
    30 Broy./Diag. 0.20E+00    2.6     0.00001733      -796.1986332979  3.93E-04
    31 Broy./Diag. 0.20E+00    2.6     0.00000806      -796.1984835411  1.50E-04
    32 Broy./Diag. 0.20E+00    2.6     0.00000728      -796.1985084812 -2.49E-05
    33 Broy./Diag. 0.20E+00    2.6     0.00000394      -796.1985532694 -4.48E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000574      -796.1986560392 -1.03E-04
    35 Broy./Diag. 0.20E+00    2.6     0.00000537      -796.1986673089 -1.13E-05
    36 Broy./Diag. 0.20E+00    2.6     0.00000375      -796.1986727333 -5.42E-06
    37 Broy./Diag. 0.20E+00    2.6     0.00000339      -796.1985958069  7.69E-05
    38 Broy./Diag. 0.20E+00    2.6     0.00000308      -796.1985206404  7.52E-05
    39 Broy./Diag. 0.20E+00    2.6     0.00000256      -796.1984876327  3.30E-05
    40 Broy./Diag. 0.20E+00    2.6     0.00000153      -796.1984844352  3.20E-06
    41 Broy./Diag. 0.20E+00    2.9     0.00000200      -796.1985122088 -2.78E-05
    42 Broy./Diag. 0.20E+00    2.9     0.00000114      -796.1985265849 -1.44E-05
    43 Broy./Diag. 0.20E+00    2.8     0.00000077      -796.1985432739 -1.67E-05

  *** SCF run converged in    43 steps ***


  Electronic density on regular grids:       -263.9999951162        0.0000048838
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000048834
  Total charge density g-space grids:           0.0000048834

  Overlap energy of the core charge distribution:               0.00000021924828
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    445.05336625020129
  Hartree energy:                                             272.85436604451746
  Exchange-correlation energy:                               -125.62309909528770
  Electronic entropic energy:                                  -0.00304903913254
  Fermi energy:                                                 0.07297919652389

  Total energy:                                              -796.19854327391874

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.962227                              0.037773
       2     Au       1         11.076523                             -0.076523
       3     Au       1         11.076515                             -0.076515
       4     Au       1         11.145640                             -0.145640
       5     Au       1         11.001272                             -0.001272
       6     Au       1         10.936718                              0.063282
       7     Au       1         10.936718                              0.063282
       8     Au       1         10.958554                              0.041446
       9     Au       1         11.014336                             -0.014336
      10     Au       1         10.979039                              0.020961
      11     Au       1         10.979042                              0.020958
      12     Au       1         10.928346                              0.071654
      13     Au       1         10.982883                              0.017117
      14     Au       1         10.971491                              0.028509
      15     Au       1         10.971492                              0.028508
      16     Au       1         10.970483                              0.029517
      17     Au       1         10.972098                              0.027902
      18     Au       1         10.951719                              0.048281
      19     Au       1         10.951721                              0.048279
      20     Au       1         10.932285                              0.067715
      21     Au       1         11.071668                             -0.071668
      22     Au       1         11.074073                             -0.074073
      23     Au       1         11.074072                             -0.074072
      24     Au       1         11.081086                             -0.081086
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.019                        -0.019
      2       Au     1      11.000         10.986                         0.014
      3       Au     1      11.000         10.986                         0.014
      4       Au     1      11.000         11.008                        -0.008
      5       Au     1      11.000         11.003                        -0.003
      6       Au     1      11.000         10.994                         0.006
      7       Au     1      11.000         10.994                         0.006
      8       Au     1      11.000         10.986                         0.014
      9       Au     1      11.000         11.018                        -0.018
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         10.997                         0.003
     13       Au     1      11.000         11.006                        -0.006
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.005                        -0.005
     16       Au     1      11.000         10.995                         0.005
     17       Au     1      11.000         11.003                        -0.003
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.995                         0.005
     21       Au     1      11.000         10.999                         0.001
     22       Au     1      11.000         10.999                         0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.198500007233974


 --------  Informations at step =     7 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.1985000072
  Real energy change         =        -0.0436522802
  Predicted change in energy =        -0.0647479701
  Scaling factor             =         0.0008540434
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              117.976

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0721816625
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0552031326
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0083264658
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      8
 --------------------------

  Step is scaled; Scaling factor =  0.00918

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.32338185      -796.2051325192 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.40851312      -795.7110015478  4.94E-01
     3 Broy./Diag. 0.20E+00    2.5     0.33455327      -795.0693274607  6.42E-01
     4 Broy./Diag. 0.20E+00    2.5     0.03212194      -796.9862617961 -1.92E+00
     5 Broy./Diag. 0.20E+00    2.5     0.00984163      -796.8885862293  9.77E-02
     6 Broy./Diag. 0.20E+00    2.6     0.01179046      -796.6225017677  2.66E-01
     7 Broy./Diag. 0.20E+00    2.6     0.00476202      -796.3846245339  2.38E-01
     8 Broy./Diag. 0.20E+00    2.6     0.00254863      -796.2563705714  1.28E-01
     9 Broy./Diag. 0.20E+00    2.6     0.00166118      -796.2436985694  1.27E-02
    10 Broy./Diag. 0.20E+00    2.5     0.00155819      -796.2617607264 -1.81E-02
    11 Broy./Diag. 0.20E+00    2.6     0.00132001      -796.2790447760 -1.73E-02
    12 Broy./Diag. 0.20E+00    2.5     0.00173632      -796.2780106446  1.03E-03
    13 Broy./Diag. 0.20E+00    2.6     0.00089650      -796.2516834932  2.63E-02
    14 Broy./Diag. 0.20E+00    2.5     0.00040719      -796.2297855921  2.19E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00028091      -796.2235294354  6.26E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00027814      -796.2274000076 -3.87E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00020098      -796.2303505843 -2.95E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00024951      -796.2309615645 -6.11E-04
    19 Broy./Diag. 0.20E+00    2.5     0.00012738      -796.2255253715  5.44E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00012754      -796.2227008735  2.82E-03
    21 Broy./Diag. 0.20E+00    2.6     0.00007308      -796.2220442721  6.57E-04
    22 Broy./Diag. 0.20E+00    2.5     0.00005268      -796.2237934439 -1.75E-03
    23 Broy./Diag. 0.20E+00    2.6     0.00006198      -796.2253089189 -1.52E-03
    24 Broy./Diag. 0.20E+00    2.6     0.00005580      -796.2260684487 -7.60E-04
    25 Broy./Diag. 0.20E+00    2.6     0.00002450      -796.2266780880 -6.10E-04
    26 Broy./Diag. 0.20E+00    2.6     0.00001133      -796.2262478624  4.30E-04
    27 Broy./Diag. 0.20E+00    2.6     0.00001035      -796.2258620906  3.86E-04
    28 Broy./Diag. 0.20E+00    2.5     0.00000999      -796.2254664201  3.96E-04
    29 Broy./Diag. 0.20E+00    2.5     0.00001695      -796.2253272226  1.39E-04
    30 Broy./Diag. 0.20E+00    2.5     0.00001902      -796.2253636867 -3.65E-05
    31 Broy./Diag. 0.20E+00    2.6     0.00001502      -796.2254578408 -9.42E-05
    32 Broy./Diag. 0.20E+00    2.6     0.00000940      -796.2256218278 -1.64E-04
    33 Broy./Diag. 0.20E+00    2.6     0.00000829      -796.2256753894 -5.36E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000636      -796.2256602751  1.51E-05
    35 Broy./Diag. 0.20E+00    2.6     0.00000545      -796.2255601322  1.00E-04
    36 Broy./Diag. 0.20E+00    2.6     0.00000420      -796.2254631136  9.70E-05
    37 Broy./Diag. 0.20E+00    2.6     0.00000322      -796.2254257039  3.74E-05
    38 Broy./Diag. 0.20E+00    2.5     0.00000098      -796.2253866443  3.91E-05

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -264.0000080049       -0.0000080049
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000080053
  Total charge density g-space grids:          -0.0000080053

  Overlap energy of the core charge distribution:               0.00000026621738
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.90424011106592
  Hartree energy:                                             272.92663087141227
  Exchange-correlation energy:                               -125.57316161197819
  Electronic entropic energy:                                  -0.00296863563034
  Fermi energy:                                                 0.07561095047800

  Total energy:                                              -796.22538664431420

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.957167                              0.042833
       2     Au       1         11.069256                             -0.069256
       3     Au       1         11.069247                             -0.069247
       4     Au       1         11.137906                             -0.137906
       5     Au       1         11.026583                             -0.026583
       6     Au       1         10.932538                              0.067462
       7     Au       1         10.932540                              0.067460
       8     Au       1         10.956638                              0.043362
       9     Au       1         11.022004                             -0.022004
      10     Au       1         10.983043                              0.016957
      11     Au       1         10.983048                              0.016952
      12     Au       1         10.927030                              0.072970
      13     Au       1         10.987597                              0.012403
      14     Au       1         10.969528                              0.030472
      15     Au       1         10.969528                              0.030472
      16     Au       1         10.971248                              0.028752
      17     Au       1         10.976657                              0.023343
      18     Au       1         10.951086                              0.048914
      19     Au       1         10.951088                              0.048912
      20     Au       1         10.924597                              0.075403
      21     Au       1         11.071494                             -0.071494
      22     Au       1         11.074160                             -0.074160
      23     Au       1         11.074160                             -0.074160
      24     Au       1         11.081858                             -0.081858
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.023                        -0.023
      2       Au     1      11.000         10.980                         0.020
      3       Au     1      11.000         10.980                         0.020
      4       Au     1      11.000         11.010                        -0.010
      5       Au     1      11.000         11.005                        -0.005
      6       Au     1      11.000         10.996                         0.004
      7       Au     1      11.000         10.996                         0.004
      8       Au     1      11.000         10.986                         0.014
      9       Au     1      11.000         11.020                        -0.020
     10       Au     1      11.000         11.002                        -0.002
     11       Au     1      11.000         11.002                        -0.002
     12       Au     1      11.000         10.997                         0.003
     13       Au     1      11.000         11.008                        -0.008
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         10.995                         0.005
     17       Au     1      11.000         11.004                        -0.004
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.994                         0.006
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.000                         0.000
     23       Au     1      11.000         11.000                         0.000
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.225380923611397


 --------  Informations at step =     8 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.2253809236
  Real energy change         =        -0.0268809164
  Predicted change in energy =        -0.0298874406
  Scaling factor             =         0.0091825521
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              103.042

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0670155077
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0429354464
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0070868550
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      9
 --------------------------

  Step is scaled; Scaling factor =  0.24766

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.20832994      -796.2331441729 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.26461318      -796.5518602549 -3.19E-01
     3 Broy./Diag. 0.20E+00    2.5     0.18824700      -795.4309472296  1.12E+00
     4 Broy./Diag. 0.20E+00    2.5     0.02876608      -796.8253597497 -1.39E+00
     5 Broy./Diag. 0.20E+00    2.5     0.00964026      -796.7317572298  9.36E-02
     6 Broy./Diag. 0.20E+00    2.6     0.01320670      -796.5235650024  2.08E-01
     7 Broy./Diag. 0.20E+00    2.7     0.00308181      -796.3415626370  1.82E-01
     8 Broy./Diag. 0.20E+00    2.9     0.00172429      -796.2681337148  7.34E-02
     9 Broy./Diag. 0.20E+00    2.9     0.00151294      -796.2723285516 -4.19E-03
    10 Broy./Diag. 0.20E+00    2.6     0.00140927      -796.2924863060 -2.02E-02
    11 Broy./Diag. 0.20E+00    2.6     0.00151657      -796.3031693485 -1.07E-02
    12 Broy./Diag. 0.20E+00    2.6     0.00119122      -796.2895090654  1.37E-02
    13 Broy./Diag. 0.20E+00    2.6     0.00071324      -796.2626987050  2.68E-02
    14 Broy./Diag. 0.20E+00    2.6     0.00035819      -796.2460482631  1.67E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00036009      -796.2443617824  1.69E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00023105      -796.2512131168 -6.85E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00023714      -796.2532089869 -2.00E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00014747      -796.2518173953  1.39E-03
    19 Broy./Diag. 0.20E+00    2.6     0.00013032      -796.2466088581  5.21E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00008189      -796.2442286277  2.38E-03
    21 Broy./Diag. 0.20E+00    2.6     0.00009086      -796.2452908250 -1.06E-03
    22 Broy./Diag. 0.20E+00    2.6     0.00005309      -796.2474259985 -2.14E-03
    23 Broy./Diag. 0.20E+00    2.6     0.00002770      -796.2484446342 -1.02E-03
    24 Broy./Diag. 0.20E+00    2.6     0.00002943      -796.2488342474 -3.90E-04
    25 Broy./Diag. 0.20E+00    2.6     0.00001410      -796.2482863903  5.48E-04
    26 Broy./Diag. 0.20E+00    2.6     0.00001238      -796.2479567560  3.30E-04
    27 Broy./Diag. 0.20E+00    2.6     0.00001177      -796.2479948654 -3.81E-05
    28 Broy./Diag. 0.20E+00    2.6     0.00001681      -796.2484201570 -4.25E-04
    29 Broy./Diag. 0.20E+00    2.6     0.00001170      -796.2487447785 -3.25E-04
    30 Broy./Diag. 0.20E+00    2.6     0.00001457      -796.2488702068 -1.25E-04
    31 Broy./Diag. 0.20E+00    2.6     0.00001061      -796.2488000118  7.02E-05
    32 Broy./Diag. 0.20E+00    2.6     0.00000995      -796.2486150364  1.85E-04
    33 Broy./Diag. 0.20E+00    2.6     0.00000884      -796.2485277120  8.73E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000674      -796.2485634973 -3.58E-05
    35 Broy./Diag. 0.20E+00    2.6     0.00000521      -796.2487311222 -1.68E-04
    36 Broy./Diag. 0.20E+00    2.6     0.00000583      -796.2487932474 -6.21E-05
    37 Broy./Diag. 0.20E+00    2.6     0.00000433      -796.2488647283 -7.15E-05
    38 Broy./Diag. 0.20E+00    2.6     0.00000438      -796.2488700825 -5.35E-06
    39 Broy./Diag. 0.20E+00    2.6     0.00000618      -796.2488008767  6.92E-05
    40 Broy./Diag. 0.20E+00    2.6     0.00000428      -796.2487539266  4.70E-05
    41 Broy./Diag. 0.20E+00    2.6     0.00000153      -796.2487433677  1.06E-05
    42 Broy./Diag. 0.20E+00    2.6     0.00000121      -796.2487633661 -2.00E-05
    43 Broy./Diag. 0.20E+00    2.6     0.00000111      -796.2487819328 -1.86E-05
    44 Broy./Diag. 0.20E+00    2.6     0.00000132      -796.2488073016 -2.54E-05
    45 Broy./Diag. 0.20E+00    2.5     0.00000063      -796.2488216493 -1.43E-05

  *** SCF run converged in    45 steps ***


  Electronic density on regular grids:       -263.9999997599        0.0000002401
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000002396
  Total charge density g-space grids:           0.0000002396

  Overlap energy of the core charge distribution:               0.00000033840945
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.79145136199679
  Hartree energy:                                             272.98245572218673
  Exchange-correlation energy:                               -125.53977831329198
  Electronic entropic energy:                                  -0.00282311366846
  Fermi energy:                                                 0.07793247132747

  Total energy:                                              -796.24882164927874

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.958765                              0.041235
       2     Au       1         11.055761                             -0.055761
       3     Au       1         11.055751                             -0.055751
       4     Au       1         11.138153                             -0.138153
       5     Au       1         11.050788                             -0.050788
       6     Au       1         10.925438                              0.074562
       7     Au       1         10.925441                              0.074559
       8     Au       1         10.955884                              0.044116
       9     Au       1         11.023813                             -0.023813
      10     Au       1         10.990059                              0.009941
      11     Au       1         10.990065                              0.009935
      12     Au       1         10.929196                              0.070804
      13     Au       1         10.994308                              0.005692
      14     Au       1         10.968012                              0.031988
      15     Au       1         10.968013                              0.031987
      16     Au       1         10.971926                              0.028074
      17     Au       1         10.983133                              0.016867
      18     Au       1         10.949595                              0.050405
      19     Au       1         10.949598                              0.050402
      20     Au       1         10.914778                              0.085222
      21     Au       1         11.070546                             -0.070546
      22     Au       1         11.073910                             -0.073910
      23     Au       1         11.073909                             -0.073909
      24     Au       1         11.083156                             -0.083156
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.029                        -0.029
      2       Au     1      11.000         10.975                         0.025
      3       Au     1      11.000         10.975                         0.025
      4       Au     1      11.000         11.014                        -0.014
      5       Au     1      11.000         11.005                        -0.005
      6       Au     1      11.000         10.997                         0.003
      7       Au     1      11.000         10.997                         0.003
      8       Au     1      11.000         10.982                         0.018
      9       Au     1      11.000         11.022                        -0.022
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.001                        -0.001
     12       Au     1      11.000         10.998                         0.002
     13       Au     1      11.000         11.009                        -0.009
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         11.003                        -0.003
     16       Au     1      11.000         10.996                         0.004
     17       Au     1      11.000         11.005                        -0.005
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         11.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.248829265495147


 --------  Informations at step =     9 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.2488292655
  Real energy change         =        -0.0234483419
  Predicted change in energy =        -0.0236875030
  Scaling factor             =         0.2476551704
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              122.550

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0676082688
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0276585776
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0053387819
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     10
 --------------------------

  Step is scaled; Scaling factor =  0.15792

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.21451349      -796.2474051999 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.24342535      -796.3568326127 -1.09E-01
     3 Broy./Diag. 0.20E+00    2.5     0.16499824      -795.5521097250  8.05E-01
     4 Broy./Diag. 0.20E+00    2.5     0.02415577      -796.7333078669 -1.18E+00
     5 Broy./Diag. 0.20E+00    2.5     0.01001651      -796.6633439350  7.00E-02
     6 Broy./Diag. 0.20E+00    2.5     0.01102324      -796.5026234124  1.61E-01
     7 Broy./Diag. 0.20E+00    2.6     0.00371793      -796.3624737365  1.40E-01
     8 Broy./Diag. 0.20E+00    2.6     0.00164126      -796.2913531885  7.11E-02
     9 Broy./Diag. 0.20E+00    2.6     0.00138035      -796.2924422153 -1.09E-03
    10 Broy./Diag. 0.20E+00    2.6     0.00103424      -796.3038333822 -1.14E-02
    11 Broy./Diag. 0.20E+00    2.6     0.00122732      -796.3127226794 -8.89E-03
    12 Broy./Diag. 0.20E+00    2.6     0.00120399      -796.3031061696  9.62E-03
    13 Broy./Diag. 0.20E+00    2.6     0.00075296      -796.2805768937  2.25E-02
    14 Broy./Diag. 0.20E+00    2.6     0.00032456      -796.2653793394  1.52E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00027464      -796.2633516884  2.03E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00017945      -796.2672609717 -3.91E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00013930      -796.2689538532 -1.69E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00017615      -796.2678822395  1.07E-03
    19 Broy./Diag. 0.20E+00    2.6     0.00007901      -796.2632994248  4.58E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00011033      -796.2611514021  2.15E-03
    21 Broy./Diag. 0.20E+00    2.5     0.00007635      -796.2616100659 -4.59E-04
    22 Broy./Diag. 0.20E+00    2.6     0.00003099      -796.2635432436 -1.93E-03
    23 Broy./Diag. 0.20E+00    2.6     0.00002995      -796.2646553934 -1.11E-03
    24 Broy./Diag. 0.20E+00    2.6     0.00002211      -796.2651020144 -4.47E-04
    25 Broy./Diag. 0.20E+00    2.6     0.00002065      -796.2646740692  4.28E-04
    26 Broy./Diag. 0.20E+00    2.6     0.00001035      -796.2643762399  2.98E-04
    27 Broy./Diag. 0.20E+00    2.5     0.00001101      -796.2644189571 -4.27E-05
    28 Broy./Diag. 0.20E+00    2.6     0.00001112      -796.2647586674 -3.40E-04
    29 Broy./Diag. 0.20E+00    2.6     0.00000785      -796.2651408704 -3.82E-04
    30 Broy./Diag. 0.20E+00    2.5     0.00001579      -796.2651878934 -4.70E-05
    31 Broy./Diag. 0.20E+00    2.6     0.00000950      -796.2650894084  9.85E-05
    32 Broy./Diag. 0.20E+00    2.5     0.00000684      -796.2649860222  1.03E-04
    33 Broy./Diag. 0.20E+00    2.6     0.00000974      -796.2648961826  8.98E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000496      -796.2649717725 -7.56E-05
    35 Broy./Diag. 0.20E+00    2.5     0.00000310      -796.2650929606 -1.21E-04
    36 Broy./Diag. 0.20E+00    2.5     0.00000330      -796.2651792162 -8.63E-05
    37 Broy./Diag. 0.20E+00    2.5     0.00000209      -796.2651932347 -1.40E-05
    38 Broy./Diag. 0.20E+00    2.5     0.00000390      -796.2651450554  4.82E-05
    39 Broy./Diag. 0.20E+00    2.6     0.00000392      -796.2650935765  5.15E-05
    40 Broy./Diag. 0.20E+00    2.6     0.00000352      -796.2650964840 -2.91E-06
    41 Broy./Diag. 0.20E+00    2.6     0.00000338      -796.2651463737 -4.99E-05
    42 Broy./Diag. 0.20E+00    2.6     0.00000326      -796.2652004929 -5.41E-05
    43 Broy./Diag. 0.20E+00    2.5     0.00000190      -796.2652262569 -2.58E-05
    44 Broy./Diag. 0.20E+00    2.6     0.00000204      -796.2652093047  1.70E-05
    45 Broy./Diag. 0.20E+00    2.6     0.00000217      -796.2651815291  2.78E-05
    46 Broy./Diag. 0.20E+00    2.6     0.00000088      -796.2651570561  2.45E-05

  *** SCF run converged in    46 steps ***


  Electronic density on regular grids:       -264.0000008940       -0.0000008940
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000008945
  Total charge density g-space grids:          -0.0000008945

  Overlap energy of the core charge distribution:               0.00000030759756
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.64706690046523
  Hartree energy:                                             273.04219482237966
  Exchange-correlation energy:                               -125.47155645895126
  Electronic entropic energy:                                  -0.00273498011806
  Fermi energy:                                                 0.07985026166330

  Total energy:                                              -796.26515705607505

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.961188                              0.038812
       2     Au       1         11.041899                             -0.041899
       3     Au       1         11.041887                             -0.041887
       4     Au       1         11.138548                             -0.138548
       5     Au       1         11.069084                             -0.069084
       6     Au       1         10.928688                              0.071312
       7     Au       1         10.928692                              0.071308
       8     Au       1         10.945223                              0.054777
       9     Au       1         11.033380                             -0.033380
      10     Au       1         10.986890                              0.013110
      11     Au       1         10.986896                              0.013104
      12     Au       1         10.936882                              0.063118
      13     Au       1         10.998771                              0.001229
      14     Au       1         10.968307                              0.031693
      15     Au       1         10.968307                              0.031693
      16     Au       1         10.970839                              0.029161
      17     Au       1         10.986365                              0.013635
      18     Au       1         10.948266                              0.051734
      19     Au       1         10.948271                              0.051729
      20     Au       1         10.911514                              0.088486
      21     Au       1         11.069785                             -0.069785
      22     Au       1         11.073699                             -0.073699
      23     Au       1         11.073698                             -0.073698
      24     Au       1         11.082920                             -0.082920
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.030                        -0.030
      2       Au     1      11.000         10.971                         0.029
      3       Au     1      11.000         10.971                         0.029
      4       Au     1      11.000         11.016                        -0.016
      5       Au     1      11.000         11.006                        -0.006
      6       Au     1      11.000         10.999                         0.001
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         11.024                        -0.024
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.001                        -0.001
     12       Au     1      11.000         10.997                         0.003
     13       Au     1      11.000         11.010                        -0.010
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         11.002                        -0.002
     16       Au     1      11.000         10.998                         0.002
     17       Au     1      11.000         11.004                        -0.004
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.992                         0.008
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         11.000                         0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.265157046674744


 --------  Informations at step =    10 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.2651570467
  Real energy change         =        -0.0163277812
  Predicted change in energy =        -0.0164037276
  Scaling factor             =         0.1579222721
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              123.316

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0839950942
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0285469891
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0055117548
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     11
 --------------------------

  Step is scaled; Scaling factor =  0.09318

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                138
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.20483620      -796.2695806068 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.3     0.25160039      -796.4600911383 -1.91E-01
     3 Broy./Diag. 0.20E+00    2.5     0.13252328      -795.8723760527  5.88E-01
     4 Broy./Diag. 0.20E+00    2.5     0.02505750      -796.7661373373 -8.94E-01
     5 Broy./Diag. 0.20E+00    2.8     0.01459429      -796.7162077434  4.99E-02
     6 Broy./Diag. 0.20E+00    2.6     0.00996635      -796.5467106091  1.69E-01
     7 Broy./Diag. 0.20E+00    2.8     0.00582995      -796.3858872582  1.61E-01
     8 Broy./Diag. 0.20E+00    2.6     0.00159786      -796.3103785547  7.55E-02
     9 Broy./Diag. 0.20E+00    2.5     0.00142320      -796.3144121193 -4.03E-03
    10 Broy./Diag. 0.20E+00    2.5     0.00129571      -796.3272002447 -1.28E-02
    11 Broy./Diag. 0.20E+00    2.6     0.00117799      -796.3357681127 -8.57E-03
    12 Broy./Diag. 0.20E+00    2.6     0.00157531      -796.3305629462  5.21E-03
    13 Broy./Diag. 0.20E+00    2.6     0.00144320      -796.3111869192  1.94E-02
    14 Broy./Diag. 0.20E+00    2.6     0.00024738      -796.2860987884  2.51E-02
    15 Broy./Diag. 0.20E+00    2.7     0.00041702      -796.2818525923  4.25E-03
    16 Broy./Diag. 0.20E+00    2.9     0.00031681      -796.2772438233  4.61E-03
    17 Broy./Diag. 0.20E+00    2.8     0.00019170      -796.2836244964 -6.38E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00011927      -796.2884316440 -4.81E-03
    19 Broy./Diag. 0.20E+00    2.6     0.00013969      -796.2906665983 -2.23E-03
    20 Broy./Diag. 0.20E+00    2.5     0.00009569      -796.2892296878  1.44E-03
    21 Broy./Diag. 0.20E+00    2.6     0.00005113      -796.2862766604  2.95E-03
    22 Broy./Diag. 0.20E+00    2.5     0.00005785      -796.2851234505  1.15E-03
    23 Broy./Diag. 0.20E+00    2.5     0.00003864      -796.2842516714  8.72E-04
    24 Broy./Diag. 0.20E+00    2.6     0.00001931      -796.2843834351 -1.32E-04
    25 Broy./Diag. 0.20E+00    2.6     0.00001237      -796.2848164014 -4.33E-04
    26 Broy./Diag. 0.20E+00    2.6     0.00001196      -796.2851069681 -2.91E-04
    27 Broy./Diag. 0.20E+00    2.6     0.00000824      -796.2852294826 -1.23E-04
    28 Broy./Diag. 0.20E+00    2.7     0.00000986      -796.2851258140  1.04E-04
    29 Broy./Diag. 0.20E+00    2.9     0.00000993      -796.2850093117  1.17E-04
    30 Broy./Diag. 0.20E+00    2.9     0.00001320      -796.2848094688  2.00E-04
    31 Broy./Diag. 0.20E+00    2.8     0.00000996      -796.2846810115  1.28E-04
    32 Broy./Diag. 0.20E+00    2.9     0.00001010      -796.2847122218 -3.12E-05
    33 Broy./Diag. 0.20E+00    2.9     0.00000682      -796.2847469402 -3.47E-05
    34 Broy./Diag. 0.20E+00    2.9     0.00000375      -796.2847822088 -3.53E-05
    35 Broy./Diag. 0.20E+00    2.8     0.00000456      -796.2847824859 -2.77E-07
    36 Broy./Diag. 0.20E+00    2.9     0.00000225      -796.2847506082  3.19E-05
    37 Broy./Diag. 0.20E+00    2.9     0.00000189      -796.2847137081  3.69E-05
    38 Broy./Diag. 0.20E+00    2.8     0.00000084      -796.2846821104  3.16E-05

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -264.0000045142       -0.0000045142
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000045147
  Total charge density g-space grids:          -0.0000045147

  Overlap energy of the core charge distribution:               0.00000036500752
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.52290929693186
  Hartree energy:                                             273.10159632661879
  Exchange-correlation energy:                               -125.42655816945562
  Electronic entropic energy:                                  -0.00250228497362
  Fermi energy:                                                 0.08173421181115

  Total energy:                                              -796.28468211036704

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.972498                              0.027502
       2     Au       1         11.024309                             -0.024309
       3     Au       1         11.024299                             -0.024299
       4     Au       1         11.140103                             -0.140103
       5     Au       1         11.083829                             -0.083829
       6     Au       1         10.931542                              0.068458
       7     Au       1         10.931550                              0.068450
       8     Au       1         10.932962                              0.067038
       9     Au       1         11.044626                             -0.044626
      10     Au       1         10.985661                              0.014339
      11     Au       1         10.985667                              0.014333
      12     Au       1         10.941930                              0.058070
      13     Au       1         11.003240                             -0.003240
      14     Au       1         10.968031                              0.031969
      15     Au       1         10.968031                              0.031969
      16     Au       1         10.972347                              0.027653
      17     Au       1         10.991206                              0.008794
      18     Au       1         10.946975                              0.053025
      19     Au       1         10.946981                              0.053019
      20     Au       1         10.906565                              0.093435
      21     Au       1         11.068533                             -0.068533
      22     Au       1         11.073260                             -0.073260
      23     Au       1         11.073259                             -0.073259
      24     Au       1         11.082596                             -0.082596
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.037                        -0.037
      2       Au     1      11.000         10.966                         0.034
      3       Au     1      11.000         10.966                         0.034
      4       Au     1      11.000         11.021                        -0.021
      5       Au     1      11.000         11.006                        -0.006
      6       Au     1      11.000         11.000                         0.000
      7       Au     1      11.000         11.000                         0.000
      8       Au     1      11.000         10.972                         0.028
      9       Au     1      11.000         11.027                        -0.027
     10       Au     1      11.000         11.000                        -0.000
     11       Au     1      11.000         11.000                        -0.000
     12       Au     1      11.000         10.997                         0.003
     13       Au     1      11.000         11.012                        -0.012
     14       Au     1      11.000         11.001                        -0.001
     15       Au     1      11.000         11.001                        -0.001
     16       Au     1      11.000         11.000                        -0.000
     17       Au     1      11.000         11.005                        -0.005
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.990                         0.010
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.284661245112261


 --------  Informations at step =    11 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.2846612451
  Real energy change         =        -0.0195041984
  Predicted change in energy =        -0.0193072588
  Scaling factor             =         0.0931796450
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              107.088

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0826392902
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0371197580
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0054939277
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     12
 --------------------------

  Step is scaled; Scaling factor =  0.03727

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                138
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.6     0.20983175      -796.2884571797 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.4     0.25281890      -796.3485842822 -6.01E-02
     3 Broy./Diag. 0.20E+00    2.4     0.21236362      -796.1733416927  1.75E-01
     4 Broy./Diag. 0.20E+00    2.5     0.02673732      -796.6165626742 -4.43E-01
     5 Broy./Diag. 0.20E+00    2.5     0.01725392      -796.6505367020 -3.40E-02
     6 Broy./Diag. 0.20E+00    2.6     0.01181492      -796.5309582097  1.20E-01
     7 Broy./Diag. 0.20E+00    2.6     0.00617310      -796.3892680863  1.42E-01
     8 Broy./Diag. 0.20E+00    2.6     0.00184110      -796.3358369468  5.34E-02
     9 Broy./Diag. 0.20E+00    2.6     0.00222736      -796.3357378323  9.91E-05
    10 Broy./Diag. 0.20E+00    2.6     0.00117531      -796.3370273241 -1.29E-03
    11 Broy./Diag. 0.20E+00    2.6     0.00128948      -796.3483068840 -1.13E-02
    12 Broy./Diag. 0.20E+00    2.6     0.00098670      -796.3482384466  6.84E-05
    13 Broy./Diag. 0.20E+00    2.6     0.00172557      -796.3413730200  6.87E-03
    14 Broy./Diag. 0.20E+00    2.6     0.00059804      -796.3154126495  2.60E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00051488      -796.3053560907  1.01E-02
    16 Broy./Diag. 0.20E+00    2.6     0.00028170      -796.2984345011  6.92E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00018667      -796.3004732686 -2.04E-03
    18 Broy./Diag. 0.20E+00    2.7     0.00013636      -796.3034353432 -2.96E-03
    19 Broy./Diag. 0.20E+00    2.9     0.00021339      -796.3060321003 -2.60E-03
    20 Broy./Diag. 0.20E+00    2.8     0.00011667      -796.3072555963 -1.22E-03
    21 Broy./Diag. 0.20E+00    2.8     0.00007657      -796.3059507424  1.30E-03
    22 Broy./Diag. 0.20E+00    2.6     0.00006676      -796.3045095795  1.44E-03
    23 Broy./Diag. 0.20E+00    2.8     0.00002997      -796.3032425926  1.27E-03
    24 Broy./Diag. 0.20E+00    2.8     0.00001988      -796.3028087662  4.34E-04
    25 Broy./Diag. 0.20E+00    2.6     0.00002848      -796.3030947349 -2.86E-04
    26 Broy./Diag. 0.20E+00    2.5     0.00001585      -796.3033436142 -2.49E-04
    27 Broy./Diag. 0.20E+00    2.6     0.00001579      -796.3035921830 -2.49E-04
    28 Broy./Diag. 0.20E+00    2.5     0.00001974      -796.3036434080 -5.12E-05
    29 Broy./Diag. 0.20E+00    2.6     0.00002033      -796.3035325600  1.11E-04
    30 Broy./Diag. 0.20E+00    2.5     0.00002923      -796.3032645502  2.68E-04
    31 Broy./Diag. 0.20E+00    2.5     0.00001704      -796.3029026616  3.62E-04
    32 Broy./Diag. 0.20E+00    2.6     0.00001244      -796.3027927673  1.10E-04
    33 Broy./Diag. 0.20E+00    2.6     0.00000517      -796.3027775226  1.52E-05
    34 Broy./Diag. 0.20E+00    2.5     0.00000401      -796.3028578888 -8.04E-05
    35 Broy./Diag. 0.20E+00    2.6     0.00000319      -796.3029031529 -4.53E-05
    36 Broy./Diag. 0.20E+00    2.5     0.00000157      -796.3029111390 -7.99E-06
    37 Broy./Diag. 0.20E+00    2.5     0.00000107      -796.3028944090  1.67E-05
    38 Broy./Diag. 0.20E+00    2.5     0.00000066      -796.3028639099  3.05E-05

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -264.0000043628       -0.0000043628
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000043632
  Total charge density g-space grids:          -0.0000043632

  Overlap energy of the core charge distribution:               0.00000038767087
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.40465922854969
  Hartree energy:                                             273.15342820432346
  Exchange-correlation energy:                               -125.37874145835202
  Electronic entropic energy:                                  -0.00208263501906
  Fermi energy:                                                 0.08325629062843

  Total energy:                                              -796.30286390990443

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.984799                              0.015201
       2     Au       1         11.012519                             -0.012519
       3     Au       1         11.012514                             -0.012514
       4     Au       1         11.135881                             -0.135881
       5     Au       1         11.090609                             -0.090609
       6     Au       1         10.937145                              0.062855
       7     Au       1         10.937155                              0.062845
       8     Au       1         10.916279                              0.083721
       9     Au       1         11.062962                             -0.062962
      10     Au       1         10.980634                              0.019366
      11     Au       1         10.980637                              0.019363
      12     Au       1         10.947223                              0.052777
      13     Au       1         11.005493                             -0.005493
      14     Au       1         10.966905                              0.033095
      15     Au       1         10.966903                              0.033097
      16     Au       1         10.975922                              0.024078
      17     Au       1         10.995264                              0.004736
      18     Au       1         10.946458                              0.053542
      19     Au       1         10.946467                              0.053533
      20     Au       1         10.904796                              0.095204
      21     Au       1         11.067360                             -0.067360
      22     Au       1         11.072502                             -0.072502
      23     Au       1         11.072501                             -0.072501
      24     Au       1         11.081073                             -0.081073
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.046                        -0.046
      2       Au     1      11.000         10.962                         0.038
      3       Au     1      11.000         10.962                         0.038
      4       Au     1      11.000         11.024                        -0.024
      5       Au     1      11.000         11.005                        -0.005
      6       Au     1      11.000         11.000                         0.000
      7       Au     1      11.000         11.000                         0.000
      8       Au     1      11.000         10.965                         0.035
      9       Au     1      11.000         11.030                        -0.030
     10       Au     1      11.000         11.000                        -0.000
     11       Au     1      11.000         11.000                        -0.000
     12       Au     1      11.000         10.996                         0.004
     13       Au     1      11.000         11.016                        -0.016
     14       Au     1      11.000         10.999                         0.001
     15       Au     1      11.000         10.999                         0.001
     16       Au     1      11.000         11.002                        -0.002
     17       Au     1      11.000         11.004                        -0.004
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.998                         0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.302829057299277


 --------  Informations at step =    12 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3028290573
  Real energy change         =        -0.0181678122
  Predicted change in energy =        -0.0187137404
  Scaling factor             =         0.0372652973
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              104.240

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0877174546
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0367491324
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0052091709
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     13
 --------------------------

  Step is scaled; Scaling factor =  0.09544

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.21211161      -796.3053318534 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.3     0.35160031      -796.2337938692  7.15E-02
     3 Broy./Diag. 0.20E+00    2.7     0.28160208      -796.4746000332 -2.41E-01
     4 Broy./Diag. 0.20E+00    2.7     0.03165235      -796.4704560824  4.14E-03
     5 Broy./Diag. 0.20E+00    2.5     0.01737365      -796.5895556032 -1.19E-01
     6 Broy./Diag. 0.20E+00    2.6     0.01179021      -796.5188312275  7.07E-02
     7 Broy./Diag. 0.20E+00    2.6     0.00620759      -796.3946101430  1.24E-01
     8 Broy./Diag. 0.20E+00    2.5     0.00215149      -796.3612869212  3.33E-02
     9 Broy./Diag. 0.20E+00    2.5     0.00322251      -796.3531409699  8.15E-03
    10 Broy./Diag. 0.20E+00    2.7     0.00105434      -796.3491765263  3.96E-03
    11 Broy./Diag. 0.20E+00    2.9     0.00171491      -796.3615643906 -1.24E-02
    12 Broy./Diag. 0.20E+00    2.9     0.00098529      -796.3609628117  6.02E-04
    13 Broy./Diag. 0.20E+00    2.7     0.00180173      -796.3566445030  4.32E-03
    14 Broy./Diag. 0.20E+00    2.6     0.00067327      -796.3345600347  2.21E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00058928      -796.3251400462  9.42E-03
    16 Broy./Diag. 0.20E+00    2.5     0.00039528      -796.3169653817  8.17E-03
    17 Broy./Diag. 0.20E+00    2.7     0.00023951      -796.3167530315  2.12E-04
    18 Broy./Diag. 0.20E+00    2.9     0.00012657      -796.3181877383 -1.43E-03
    19 Broy./Diag. 0.20E+00    2.6     0.00022251      -796.3205867188 -2.40E-03
    20 Broy./Diag. 0.20E+00    2.5     0.00014163      -796.3226500484 -2.06E-03
    21 Broy./Diag. 0.20E+00    2.9     0.00008915      -796.3219207634  7.29E-04
    22 Broy./Diag. 0.20E+00    2.9     0.00012269      -796.3206576114  1.26E-03
    23 Broy./Diag. 0.20E+00    2.9     0.00003892      -796.3194280719  1.23E-03
    24 Broy./Diag. 0.20E+00    2.8     0.00002453      -796.3188160299  6.12E-04
    25 Broy./Diag. 0.20E+00    2.9     0.00003175      -796.3189733327 -1.57E-04
    26 Broy./Diag. 0.20E+00    2.9     0.00001651      -796.3191560072 -1.83E-04
    27 Broy./Diag. 0.20E+00    2.9     0.00001609      -796.3194569745 -3.01E-04
    28 Broy./Diag. 0.20E+00    2.9     0.00002220      -796.3195616787 -1.05E-04
    29 Broy./Diag. 0.20E+00    2.9     0.00002311      -796.3194790444  8.26E-05
    30 Broy./Diag. 0.20E+00    2.6     0.00003273      -796.3192149183  2.64E-04
    31 Broy./Diag. 0.20E+00    2.5     0.00001687      -796.3188133279  4.02E-04
    32 Broy./Diag. 0.20E+00    2.5     0.00001134      -796.3186698263  1.44E-04
    33 Broy./Diag. 0.20E+00    2.5     0.00000523      -796.3186337890  3.60E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000387      -796.3187148525 -8.11E-05
    35 Broy./Diag. 0.20E+00    2.6     0.00000440      -796.3187713949 -5.65E-05
    36 Broy./Diag. 0.20E+00    2.6     0.00000178      -796.3187921700 -2.08E-05
    37 Broy./Diag. 0.20E+00    2.6     0.00000120      -796.3187851320  7.04E-06
    38 Broy./Diag. 0.20E+00    2.5     0.00000050      -796.3187600200  2.51E-05

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -264.0000047369       -0.0000047369
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000047373
  Total charge density g-space grids:          -0.0000047373

  Overlap energy of the core charge distribution:               0.00000038732212
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.30913201841611
  Hartree energy:                                             273.18701163834322
  Exchange-correlation energy:                               -125.33320182997272
  Electronic entropic energy:                                  -0.00157459469702
  Fermi energy:                                                 0.08476559618116

  Total energy:                                              -796.31876001995840

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         10.995132                              0.004868
       2     Au       1         11.007055                             -0.007055
       3     Au       1         11.007057                             -0.007057
       4     Au       1         11.126666                             -0.126666
       5     Au       1         11.092052                             -0.092052
       6     Au       1         10.942564                              0.057436
       7     Au       1         10.942578                              0.057422
       8     Au       1         10.898239                              0.101761
       9     Au       1         11.083888                             -0.083888
      10     Au       1         10.975718                              0.024282
      11     Au       1         10.975715                              0.024285
      12     Au       1         10.952251                              0.047749
      13     Au       1         11.006640                             -0.006640
      14     Au       1         10.964735                              0.035265
      15     Au       1         10.964732                              0.035268
      16     Au       1         10.981077                              0.018923
      17     Au       1         10.998566                              0.001434
      18     Au       1         10.946156                              0.053844
      19     Au       1         10.946167                              0.053833
      20     Au       1         10.904438                              0.095562
      21     Au       1         11.066386                             -0.066386
      22     Au       1         11.071389                             -0.071389
      23     Au       1         11.071388                             -0.071388
      24     Au       1         11.079411                             -0.079411
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.057                        -0.057
      2       Au     1      11.000         10.958                         0.042
      3       Au     1      11.000         10.958                         0.042
      4       Au     1      11.000         11.026                        -0.026
      5       Au     1      11.000         11.004                        -0.004
      6       Au     1      11.000         10.999                         0.001
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.963                         0.037
      9       Au     1      11.000         11.033                        -0.033
     10       Au     1      11.000         11.000                        -0.000
     11       Au     1      11.000         11.000                        -0.000
     12       Au     1      11.000         10.995                         0.005
     13       Au     1      11.000         11.020                        -0.020
     14       Au     1      11.000         10.997                         0.003
     15       Au     1      11.000         10.997                         0.003
     16       Au     1      11.000         11.002                        -0.002
     17       Au     1      11.000         11.005                        -0.005
     18       Au     1      11.000         10.997                         0.003
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.004                        -0.004
     23       Au     1      11.000         11.004                        -0.004
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.318721656995763


 --------  Informations at step =    13 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3187216570
  Real energy change         =        -0.0158925997
  Predicted change in energy =        -0.0164217178
  Scaling factor             =         0.0954444428
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              107.434

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0923003041
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0302972922
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0045099532
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     14
 --------------------------

  Step is scaled; Scaling factor =  0.16216

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                140
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.21697742      -796.3195642648 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.3     0.46835844      -796.1402470660  1.79E-01
     3 Broy./Diag. 0.20E+00    2.5     0.40591126      -796.6119259128 -4.72E-01
     4 Broy./Diag. 0.20E+00    2.5     0.03659887      -796.4134445547  1.98E-01
     5 Broy./Diag. 0.20E+00    2.5     0.01626861      -796.5683919936 -1.55E-01
     6 Broy./Diag. 0.20E+00    2.7     0.01569395      -796.5167323981  5.17E-02
     7 Broy./Diag. 0.20E+00    2.9     0.00667579      -796.4038423720  1.13E-01
     8 Broy./Diag. 0.20E+00    2.9     0.00258868      -796.3822909799  2.16E-02
     9 Broy./Diag. 0.20E+00    2.7     0.00381405      -796.3669591212  1.53E-02
    10 Broy./Diag. 0.20E+00    2.5     0.00141726      -796.3591603884  7.80E-03
    11 Broy./Diag. 0.20E+00    2.5     0.00200196      -796.3726046403 -1.34E-02
    12 Broy./Diag. 0.20E+00    2.5     0.00098239      -796.3705439551  2.06E-03
    13 Broy./Diag. 0.20E+00    2.7     0.00214600      -796.3692575819  1.29E-03
    14 Broy./Diag. 0.20E+00    2.6     0.00069731      -796.3503015928  1.90E-02
    15 Broy./Diag. 0.20E+00    2.6     0.00069466      -796.3425457681  7.76E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00066914      -796.3332234062  9.32E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00030067      -796.3299409766  3.28E-03
    18 Broy./Diag. 0.20E+00    2.7     0.00010617      -796.3302332093 -2.92E-04
    19 Broy./Diag. 0.20E+00    2.8     0.00028343      -796.3324773743 -2.24E-03
    20 Broy./Diag. 0.20E+00    2.6     0.00019671      -796.3355153826 -3.04E-03
    21 Broy./Diag. 0.20E+00    3.0     0.00011537      -796.3358894609 -3.74E-04
    22 Broy./Diag. 0.20E+00    2.9     0.00016178      -796.3352241474  6.65E-04
    23 Broy./Diag. 0.20E+00    2.8     0.00007715      -796.3341098778  1.11E-03
    24 Broy./Diag. 0.20E+00    2.9     0.00003130      -796.3329944014  1.12E-03
    25 Broy./Diag. 0.20E+00    2.6     0.00006027      -796.3327762230  2.18E-04
    26 Broy./Diag. 0.20E+00    2.6     0.00004597      -796.3327991454 -2.29E-05
    27 Broy./Diag. 0.20E+00    2.7     0.00002630      -796.3330828602 -2.84E-04
    28 Broy./Diag. 0.20E+00    2.9     0.00004626      -796.3332377435 -1.55E-04
    29 Broy./Diag. 0.20E+00    2.8     0.00003281      -796.3331672212  7.05E-05
    30 Broy./Diag. 0.20E+00    2.5     0.00004060      -796.3329516696  2.16E-04
    31 Broy./Diag. 0.20E+00    2.6     0.00001595      -796.3324863432  4.65E-04
    32 Broy./Diag. 0.20E+00    2.6     0.00001016      -796.3322604549  2.26E-04
    33 Broy./Diag. 0.20E+00    2.7     0.00000866      -796.3321641403  9.63E-05
    34 Broy./Diag. 0.20E+00    2.8     0.00000681      -796.3322528625 -8.87E-05
    35 Broy./Diag. 0.20E+00    2.8     0.00001030      -796.3323549928 -1.02E-04
    36 Broy./Diag. 0.20E+00    2.9     0.00000266      -796.3323716666 -1.67E-05
    37 Broy./Diag. 0.20E+00    2.6     0.00000273      -796.3323674221  4.24E-06
    38 Broy./Diag. 0.20E+00    2.6     0.00000097      -796.3323260231  4.14E-05

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -264.0000112903       -0.0000112903
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000112908
  Total charge density g-space grids:          -0.0000112908

  Overlap energy of the core charge distribution:               0.00000037392259
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.23973889994085
  Hartree energy:                                             273.20068700795400
  Exchange-correlation energy:                               -125.29141171960727
  Electronic entropic energy:                                  -0.00121295051927
  Fermi energy:                                                 0.08640661653618

  Total energy:                                              -796.33232602307794

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.003012                             -0.003012
       2     Au       1         11.006660                             -0.006660
       3     Au       1         11.006673                             -0.006673
       4     Au       1         11.113949                             -0.113949
       5     Au       1         11.091291                             -0.091291
       6     Au       1         10.946626                              0.053374
       7     Au       1         10.946647                              0.053353
       8     Au       1         10.880805                              0.119195
       9     Au       1         11.102229                             -0.102229
      10     Au       1         10.973131                              0.026869
      11     Au       1         10.973119                              0.026881
      12     Au       1         10.956125                              0.043875
      13     Au       1         11.008014                             -0.008014
      14     Au       1         10.961962                              0.038038
      15     Au       1         10.961957                              0.038043
      16     Au       1         10.987183                              0.012817
      17     Au       1         11.000732                             -0.000732
      18     Au       1         10.945535                              0.054465
      19     Au       1         10.945550                              0.054450
      20     Au       1         10.904172                              0.095828
      21     Au       1         11.065821                             -0.065821
      22     Au       1         11.070195                             -0.070195
      23     Au       1         11.070194                             -0.070194
      24     Au       1         11.078421                             -0.078421
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.068                        -0.068
      2       Au     1      11.000         10.954                         0.046
      3       Au     1      11.000         10.954                         0.046
      4       Au     1      11.000         11.025                        -0.025
      5       Au     1      11.000         11.004                        -0.004
      6       Au     1      11.000         10.997                         0.003
      7       Au     1      11.000         10.997                         0.003
      8       Au     1      11.000         10.964                         0.036
      9       Au     1      11.000         11.036                        -0.036
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.001                        -0.001
     12       Au     1      11.000         10.992                         0.008
     13       Au     1      11.000         11.023                        -0.023
     14       Au     1      11.000         10.997                         0.003
     15       Au     1      11.000         10.997                         0.003
     16       Au     1      11.000         11.001                        -0.001
     17       Au     1      11.000         11.006                        -0.006
     18       Au     1      11.000         10.996                         0.004
     19       Au     1      11.000         10.996                         0.004
     20       Au     1      11.000         10.987                         0.013
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.332256207495107


 --------  Informations at step =    14 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3322562075
  Real energy change         =        -0.0135345505
  Predicted change in energy =        -0.0135486189
  Scaling factor             =         0.1621626765
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              107.276

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0970956051
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0232208510
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0040035322
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     15
 --------------------------

  Step is scaled; Scaling factor =  0.16170

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                141
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.22638502      -796.3326257980 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.3     0.52910282      -796.0970117262  2.36E-01
     3 Broy./Diag. 0.20E+00    2.4     0.42275500      -796.7174606118 -6.20E-01
     4 Broy./Diag. 0.20E+00    2.5     0.03945592      -796.4124515654  3.05E-01
     5 Broy./Diag. 0.20E+00    2.5     0.01532286      -796.5754299819 -1.63E-01
     6 Broy./Diag. 0.20E+00    2.6     0.02526703      -796.5192812271  5.61E-02
     7 Broy./Diag. 0.20E+00    2.6     0.00794704      -796.4193365386  9.99E-02
     8 Broy./Diag. 0.20E+00    2.5     0.00388696      -796.3999613675  1.94E-02
     9 Broy./Diag. 0.20E+00    2.5     0.00464400      -796.3894891648  1.05E-02
    10 Broy./Diag. 0.20E+00    2.7     0.00132573      -796.3766773216  1.28E-02
    11 Broy./Diag. 0.20E+00    2.9     0.00174148      -796.3834394245 -6.76E-03
    12 Broy./Diag. 0.20E+00    2.6     0.00139240      -796.3795224496  3.92E-03
    13 Broy./Diag. 0.20E+00    2.5     0.00274614      -796.3795563931 -3.39E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00094561      -796.3639802279  1.56E-02
    15 Broy./Diag. 0.20E+00    2.5     0.00061788      -796.3569851872  7.00E-03
    16 Broy./Diag. 0.20E+00    2.5     0.00108401      -796.3491889411  7.80E-03
    17 Broy./Diag. 0.20E+00    2.6     0.00024242      -796.3418647858  7.32E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00015312      -796.3419892941 -1.25E-04
    19 Broy./Diag. 0.20E+00    2.5     0.00033604      -796.3440914966 -2.10E-03
    20 Broy./Diag. 0.20E+00    2.5     0.00038032      -796.3471605302 -3.07E-03
    21 Broy./Diag. 0.20E+00    2.5     0.00018645      -796.3486836621 -1.52E-03
    22 Broy./Diag. 0.20E+00    2.7     0.00017170      -796.3484472492  2.36E-04
    23 Broy./Diag. 0.20E+00    2.9     0.00007709      -796.3477546343  6.93E-04
    24 Broy./Diag. 0.20E+00    2.8     0.00005329      -796.3463178073  1.44E-03
    25 Broy./Diag. 0.20E+00    2.8     0.00011426      -796.3458698615  4.48E-04
    26 Broy./Diag. 0.20E+00    2.9     0.00011536      -796.3457776315  9.22E-05
    27 Broy./Diag. 0.20E+00    2.9     0.00005802      -796.3459004003 -1.23E-04
    28 Broy./Diag. 0.20E+00    2.8     0.00009422      -796.3461862088 -2.86E-04
    29 Broy./Diag. 0.20E+00    2.9     0.00004660      -796.3459953550  1.91E-04
    30 Broy./Diag. 0.20E+00    2.8     0.00004249      -796.3458005129  1.95E-04
    31 Broy./Diag. 0.20E+00    2.8     0.00001618      -796.3452352887  5.65E-04
    32 Broy./Diag. 0.20E+00    2.6     0.00002369      -796.3449517904  2.83E-04
    33 Broy./Diag. 0.20E+00    2.5     0.00002724      -796.3447954971  1.56E-04
    34 Broy./Diag. 0.20E+00    2.6     0.00001979      -796.3448237105 -2.82E-05
    35 Broy./Diag. 0.20E+00    2.5     0.00002290      -796.3449441054 -1.20E-04
    36 Broy./Diag. 0.20E+00    2.7     0.00000501      -796.3449182908  2.58E-05
    37 Broy./Diag. 0.20E+00    2.9     0.00000487      -796.3449144269  3.86E-06
    38 Broy./Diag. 0.20E+00    2.8     0.00000305      -796.3448415174  7.29E-05
    39 Broy./Diag. 0.20E+00    2.8     0.00000564      -796.3448056149  3.59E-05
    40 Broy./Diag. 0.20E+00    2.9     0.00000256      -796.3447820101  2.36E-05
    41 Broy./Diag. 0.20E+00    2.6     0.00000237      -796.3447623192  1.97E-05
    42 Broy./Diag. 0.20E+00    2.5     0.00000087      -796.3447782256 -1.59E-05

  *** SCF run converged in    42 steps ***


  Electronic density on regular grids:       -263.9999945024        0.0000054976
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000054972
  Total charge density g-space grids:           0.0000054972

  Overlap energy of the core charge distribution:               0.00000036228787
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.19463996371576
  Hartree energy:                                             273.19834540989319
  Exchange-correlation energy:                               -125.25649339390169
  Electronic entropic energy:                                  -0.00114291262345
  Fermi energy:                                                 0.08773370230545

  Total energy:                                              -796.34477822557039

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.011163                             -0.011163
       2     Au       1         11.009260                             -0.009260
       3     Au       1         11.009286                             -0.009286
       4     Au       1         11.099093                             -0.099093
       5     Au       1         11.089101                             -0.089101
       6     Au       1         10.948845                              0.051155
       7     Au       1         10.948876                              0.051124
       8     Au       1         10.865013                              0.134987
       9     Au       1         11.114461                             -0.114461
      10     Au       1         10.974012                              0.025988
      11     Au       1         10.973986                              0.026014
      12     Au       1         10.958740                              0.041260
      13     Au       1         11.010260                             -0.010260
      14     Au       1         10.958931                              0.041069
      15     Au       1         10.958922                              0.041078
      16     Au       1         10.994124                              0.005876
      17     Au       1         11.001922                             -0.001922
      18     Au       1         10.944187                              0.055813
      19     Au       1         10.944206                              0.055794
      20     Au       1         10.903581                              0.096419
      21     Au       1         11.065578                             -0.065578
      22     Au       1         11.069330                             -0.069330
      23     Au       1         11.069328                             -0.069328
      24     Au       1         11.077796                             -0.077796
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.081                        -0.081
      2       Au     1      11.000         10.950                         0.050
      3       Au     1      11.000         10.950                         0.050
      4       Au     1      11.000         11.023                        -0.023
      5       Au     1      11.000         11.008                        -0.008
      6       Au     1      11.000         10.994                         0.006
      7       Au     1      11.000         10.994                         0.006
      8       Au     1      11.000         10.965                         0.035
      9       Au     1      11.000         11.037                        -0.037
     10       Au     1      11.000         11.002                        -0.002
     11       Au     1      11.000         11.002                        -0.002
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         11.025                        -0.025
     14       Au     1      11.000         10.996                         0.004
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         10.999                         0.001
     17       Au     1      11.000         11.008                        -0.008
     18       Au     1      11.000         10.994                         0.006
     19       Au     1      11.000         10.994                         0.006
     20       Au     1      11.000         10.987                         0.013
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.344765887197696


 --------  Informations at step =    15 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3447658872
  Real energy change         =        -0.0125096797
  Predicted change in energy =        -0.0121705804
  Scaling factor             =         0.1616974028
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              116.808

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1009761921
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0179004881
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0039579762
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     16
 --------------------------

  Step is scaled; Scaling factor =  0.08976

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                141
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.24918587      -796.3455721352 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.3     0.54497589      -796.0930652477  2.53E-01
     3 Broy./Diag. 0.20E+00    2.5     0.39730318      -796.7953125520 -7.02E-01
     4 Broy./Diag. 0.20E+00    2.5     0.04271224      -796.4315568406  3.64E-01
     5 Broy./Diag. 0.20E+00    2.5     0.02864723      -796.5818498096 -1.50E-01
     6 Broy./Diag. 0.20E+00    2.5     0.04147032      -796.5143079440  6.75E-02
     7 Broy./Diag. 0.20E+00    2.5     0.01321654      -796.4554508323  5.89E-02
     8 Broy./Diag. 0.20E+00    2.5     0.00490625      -796.4212882108  3.42E-02
     9 Broy./Diag. 0.20E+00    2.5     0.00562433      -796.4101738343  1.11E-02
    10 Broy./Diag. 0.20E+00    2.5     0.00152214      -796.3906450390  1.95E-02
    11 Broy./Diag. 0.20E+00    2.5     0.00226358      -796.3942235513 -3.58E-03
    12 Broy./Diag. 0.20E+00    2.5     0.00178399      -796.3885228601  5.70E-03
    13 Broy./Diag. 0.20E+00    2.5     0.00304615      -796.3901254676 -1.60E-03
    14 Broy./Diag. 0.20E+00    2.7     0.00082537      -796.3796107463  1.05E-02
    15 Broy./Diag. 0.20E+00    2.5     0.00062208      -796.3730427538  6.57E-03
    16 Broy./Diag. 0.20E+00    2.5     0.00143407      -796.3659551696  7.09E-03
    17 Broy./Diag. 0.20E+00    2.5     0.00032906      -796.3568781632  9.08E-03
    18 Broy./Diag. 0.20E+00    2.6     0.00017276      -796.3558392593  1.04E-03
    19 Broy./Diag. 0.20E+00    2.5     0.00028745      -796.3567189727 -8.80E-04
    20 Broy./Diag. 0.20E+00    2.6     0.00028766      -796.3590525641 -2.33E-03
    21 Broy./Diag. 0.20E+00    2.8     0.00020386      -796.3608679252 -1.82E-03
    22 Broy./Diag. 0.20E+00    2.8     0.00018250      -796.3608192479  4.87E-05
    23 Broy./Diag. 0.20E+00    2.8     0.00006387      -796.3602877389  5.32E-04
    24 Broy./Diag. 0.20E+00    2.5     0.00004295      -796.3590672072  1.22E-03
    25 Broy./Diag. 0.20E+00    2.5     0.00010752      -796.3586662742  4.01E-04
    26 Broy./Diag. 0.20E+00    2.5     0.00008861      -796.3585127204  1.54E-04
    27 Broy./Diag. 0.20E+00    2.5     0.00006033      -796.3585106007  2.12E-06
    28 Broy./Diag. 0.20E+00    2.5     0.00012460      -796.3588577176 -3.47E-04
    29 Broy./Diag. 0.20E+00    2.5     0.00004698      -796.3586417274  2.16E-04
    30 Broy./Diag. 0.20E+00    2.5     0.00004388      -796.3584882894  1.53E-04
    31 Broy./Diag. 0.20E+00    2.5     0.00001815      -796.3580305697  4.58E-04
    32 Broy./Diag. 0.20E+00    2.5     0.00002698      -796.3577686094  2.62E-04
    33 Broy./Diag. 0.20E+00    2.5     0.00002655      -796.3575939660  1.75E-04
    34 Broy./Diag. 0.20E+00    2.5     0.00001693      -796.3575462941  4.77E-05
    35 Broy./Diag. 0.20E+00    2.5     0.00001856      -796.3575976548 -5.14E-05
    36 Broy./Diag. 0.20E+00    2.5     0.00000506      -796.3575754971  2.22E-05
    37 Broy./Diag. 0.20E+00    2.5     0.00000323      -796.3575902113 -1.47E-05
    38 Broy./Diag. 0.20E+00    2.5     0.00000322      -796.3575612994  2.89E-05
    39 Broy./Diag. 0.20E+00    2.5     0.00000457      -796.3575410019  2.03E-05
    40 Broy./Diag. 0.20E+00    2.7     0.00000229      -796.3575345732  6.43E-06
    41 Broy./Diag. 0.20E+00    2.8     0.00000169      -796.3575246583  9.91E-06
    42 Broy./Diag. 0.20E+00    2.8     0.00000107      -796.3575360831 -1.14E-05
    43 Broy./Diag. 0.20E+00    2.8     0.00000078      -796.3575416785 -5.60E-06

  *** SCF run converged in    43 steps ***


  Electronic density on regular grids:       -263.9999965569        0.0000034431
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000034427
  Total charge density g-space grids:           0.0000034427

  Overlap energy of the core charge distribution:               0.00000035643723
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.17210733808042
  Hartree energy:                                             273.18205204201854
  Exchange-correlation energy:                               -125.23017569418056
  Electronic entropic energy:                                  -0.00139809027877
  Fermi energy:                                                 0.08773250571684

  Total energy:                                              -796.35754167849768

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.023443                             -0.023443
       2     Au       1         11.012656                             -0.012656
       3     Au       1         11.012698                             -0.012698
       4     Au       1         11.081419                             -0.081419
       5     Au       1         11.085521                             -0.085521
       6     Au       1         10.949584                              0.050416
       7     Au       1         10.949629                              0.050371
       8     Au       1         10.853239                              0.146761
       9     Au       1         11.118789                             -0.118789
      10     Au       1         10.977700                              0.022300
      11     Au       1         10.977656                              0.022344
      12     Au       1         10.960810                              0.039190
      13     Au       1         11.012791                             -0.012791
      14     Au       1         10.956236                              0.043764
      15     Au       1         10.956223                              0.043777
      16     Au       1         11.000984                             -0.000984
      17     Au       1         11.002842                             -0.002842
      18     Au       1         10.942166                              0.057834
      19     Au       1         10.942190                              0.057810
      20     Au       1         10.903083                              0.096917
      21     Au       1         11.065257                             -0.065257
      22     Au       1         11.069044                             -0.069044
      23     Au       1         11.069041                             -0.069041
      24     Au       1         11.076998                             -0.076998
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.100                        -0.100
      2       Au     1      11.000         10.945                         0.055
      3       Au     1      11.000         10.945                         0.055
      4       Au     1      11.000         11.017                        -0.017
      5       Au     1      11.000         11.017                        -0.017
      6       Au     1      11.000         10.991                         0.009
      7       Au     1      11.000         10.991                         0.009
      8       Au     1      11.000         10.966                         0.034
      9       Au     1      11.000         11.036                        -0.036
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         10.988                         0.012
     13       Au     1      11.000         11.026                        -0.026
     14       Au     1      11.000         10.995                         0.005
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         10.998                         0.002
     17       Au     1      11.000         11.010                        -0.010
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         10.993                         0.007
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.357523197602177


 --------  Informations at step =    16 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3575231976
  Real energy change         =        -0.0127573104
  Predicted change in energy =        -0.0123865319
  Scaling factor             =         0.0897562438
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              115.942

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1034109897
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0152896918
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0041688782
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     17
 --------------------------

  Step is scaled; Scaling factor =  0.02016

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                141
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.26832112      -796.3585193118 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.3     0.53899434      -796.1152407476  2.43E-01
     3 Broy./Diag. 0.20E+00    2.4     0.40177069      -796.8120509777 -6.97E-01
     4 Broy./Diag. 0.20E+00    2.4     0.04835654      -796.4522488121  3.60E-01
     5 Broy./Diag. 0.20E+00    2.7     0.04115203      -796.5719308402 -1.20E-01
     6 Broy./Diag. 0.20E+00    2.8     0.06144750      -796.5191939729  5.27E-02
     7 Broy./Diag. 0.20E+00    2.8     0.01561037      -796.4674397371  5.18E-02
     8 Broy./Diag. 0.20E+00    2.6     0.00918592      -796.4320455470  3.54E-02
     9 Broy./Diag. 0.20E+00    2.5     0.00542814      -796.4238723929  8.17E-03
    10 Broy./Diag. 0.20E+00    2.6     0.00182625      -796.4059819614  1.79E-02
    11 Broy./Diag. 0.20E+00    2.7     0.00202946      -796.3991236204  6.86E-03
    12 Broy./Diag. 0.20E+00    2.8     0.00270071      -796.4007464966 -1.62E-03
    13 Broy./Diag. 0.20E+00    2.8     0.00264972      -796.3976893430  3.06E-03
    14 Broy./Diag. 0.20E+00    2.8     0.00066597      -796.3855266927  1.22E-02
    15 Broy./Diag. 0.20E+00    2.9     0.00156080      -796.3788039805  6.72E-03
    16 Broy./Diag. 0.20E+00    2.8     0.00053717      -796.3704449314  8.36E-03
    17 Broy./Diag. 0.20E+00    2.8     0.00020210      -796.3677264796  2.72E-03
    18 Broy./Diag. 0.20E+00    2.8     0.00061731      -796.3696585567 -1.93E-03
    19 Broy./Diag. 0.20E+00    2.8     0.00038266      -796.3717293317 -2.07E-03
    20 Broy./Diag. 0.20E+00    2.8     0.00006464      -796.3717228016  6.53E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00007355      -796.3706466181  1.08E-03
    22 Broy./Diag. 0.20E+00    2.5     0.00006501      -796.3701602329  4.86E-04
    23 Broy./Diag. 0.20E+00    2.5     0.00002481      -796.3702177496 -5.75E-05
    24 Broy./Diag. 0.20E+00    2.5     0.00001208      -796.3704250086 -2.07E-04
    25 Broy./Diag. 0.20E+00    2.5     0.00000579      -796.3706599073 -2.35E-04
    26 Broy./Diag. 0.20E+00    2.5     0.00000741      -796.3706439930  1.59E-05
    27 Broy./Diag. 0.20E+00    2.5     0.00000320      -796.3705047376  1.39E-04
    28 Broy./Diag. 0.20E+00    2.5     0.00000857      -796.3704410363  6.37E-05
    29 Broy./Diag. 0.20E+00    2.5     0.00000756      -796.3704558292 -1.48E-05
    30 Broy./Diag. 0.20E+00    2.5     0.00000275      -796.3705084112 -5.26E-05
    31 Broy./Diag. 0.20E+00    2.5     0.00000374      -796.3705812009 -7.28E-05
    32 Broy./Diag. 0.20E+00    2.5     0.00000803      -796.3705954055 -1.42E-05
    33 Broy./Diag. 0.20E+00    2.5     0.00000436      -796.3705796286  1.58E-05
    34 Broy./Diag. 0.20E+00    2.5     0.00000403      -796.3705701403  9.49E-06
    35 Broy./Diag. 0.20E+00    2.5     0.00000240      -796.3705837971 -1.37E-05
    36 Broy./Diag. 0.20E+00    2.7     0.00000160      -796.3705978777 -1.41E-05
    37 Broy./Diag. 0.20E+00    2.8     0.00000112      -796.3706160699 -1.82E-05
    38 Broy./Diag. 0.20E+00    2.9     0.00000074      -796.3706163106 -2.41E-07

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -263.9999998938        0.0000001062
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001057
  Total charge density g-space grids:           0.0000001057

  Overlap energy of the core charge distribution:               0.00000035183895
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.16378108027044
  Hartree energy:                                             273.15634977528731
  Exchange-correlation energy:                               -125.20899968040980
  Electronic entropic energy:                                  -0.00162019260266
  Fermi energy:                                                 0.08651579916367

  Total energy:                                              -796.37061631060556

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.039618                             -0.039618
       2     Au       1         11.015171                             -0.015171
       3     Au       1         11.015230                             -0.015230
       4     Au       1         11.062725                             -0.062725
       5     Au       1         11.081176                             -0.081176
       6     Au       1         10.950565                              0.049435
       7     Au       1         10.950627                              0.049373
       8     Au       1         10.847336                              0.152664
       9     Au       1         11.115228                             -0.115228
      10     Au       1         10.982253                              0.017747
      11     Au       1         10.982189                              0.017811
      12     Au       1         10.962577                              0.037423
      13     Au       1         11.012630                             -0.012630
      14     Au       1         10.953942                              0.046058
      15     Au       1         10.953922                              0.046078
      16     Au       1         11.007272                             -0.007272
      17     Au       1         11.003581                             -0.003581
      18     Au       1         10.940732                              0.059268
      19     Au       1         10.940761                              0.059239
      20     Au       1         10.903381                              0.096619
      21     Au       1         11.065105                             -0.065105
      22     Au       1         11.068822                             -0.068822
      23     Au       1         11.068819                             -0.068819
      24     Au       1         11.076336                             -0.076336
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.122                        -0.122
      2       Au     1      11.000         10.939                         0.061
      3       Au     1      11.000         10.939                         0.061
      4       Au     1      11.000         11.009                        -0.009
      5       Au     1      11.000         11.028                        -0.028
      6       Au     1      11.000         10.988                         0.012
      7       Au     1      11.000         10.988                         0.012
      8       Au     1      11.000         10.966                         0.034
      9       Au     1      11.000         11.032                        -0.032
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.001                        -0.001
     12       Au     1      11.000         10.988                         0.012
     13       Au     1      11.000         11.027                        -0.027
     14       Au     1      11.000         10.994                         0.006
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         10.999                         0.001
     17       Au     1      11.000         11.011                        -0.011
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         10.993                         0.007
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.370610287094905


 --------  Informations at step =    17 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3706102871
  Real energy change         =        -0.0130870895
  Predicted change in energy =        -0.0129930280
  Scaling factor             =         0.0201608384
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              105.726

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1045887478
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0152310256
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0043455308
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     18
 --------------------------

  Step is scaled; Scaling factor =  0.00607

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                140
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.28138211      -796.3714559195 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.3     0.51700718      -796.1562295371  2.15E-01
     3 Broy./Diag. 0.20E+00    2.4     0.36869808      -796.7533479579 -5.97E-01
     4 Broy./Diag. 0.20E+00    2.4     0.05228793      -796.4936661632  2.60E-01
     5 Broy./Diag. 0.20E+00    2.5     0.03668958      -796.5807915016 -8.71E-02
     6 Broy./Diag. 0.20E+00    2.5     0.06440109      -796.5340681211  4.67E-02
     7 Broy./Diag. 0.20E+00    2.5     0.02549512      -796.4734105535  6.07E-02
     8 Broy./Diag. 0.20E+00    2.5     0.00480965      -796.4423334033  3.11E-02
     9 Broy./Diag. 0.20E+00    2.5     0.00403053      -796.4274059542  1.49E-02
    10 Broy./Diag. 0.20E+00    2.5     0.00356488      -796.4157241030  1.17E-02
    11 Broy./Diag. 0.20E+00    2.5     0.00243963      -796.4119251116  3.80E-03
    12 Broy./Diag. 0.20E+00    2.5     0.00180892      -796.4117819090  1.43E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00142845      -796.4049741316  6.81E-03
    14 Broy./Diag. 0.20E+00    2.5     0.00228205      -796.3945977381  1.04E-02
    15 Broy./Diag. 0.20E+00    2.5     0.00047362      -796.3836860818  1.09E-02
    16 Broy./Diag. 0.20E+00    2.5     0.00051043      -796.3817223080  1.96E-03
    17 Broy./Diag. 0.20E+00    2.5     0.00099183      -796.3815703337  1.52E-04
    18 Broy./Diag. 0.20E+00    2.5     0.00035133      -796.3838861091 -2.32E-03
    19 Broy./Diag. 0.20E+00    2.5     0.00013601      -796.3835634695  3.23E-04
    20 Broy./Diag. 0.20E+00    2.5     0.00014269      -796.3822505793  1.31E-03
    21 Broy./Diag. 0.20E+00    2.5     0.00024007      -796.3816298386  6.21E-04
    22 Broy./Diag. 0.20E+00    2.5     0.00005247      -796.3820910023 -4.61E-04
    23 Broy./Diag. 0.20E+00    2.5     0.00010573      -796.3825902247 -4.99E-04
    24 Broy./Diag. 0.20E+00    2.5     0.00003507      -796.3831599054 -5.70E-04
    25 Broy./Diag. 0.20E+00    2.5     0.00000723      -796.3833064695 -1.47E-04
    26 Broy./Diag. 0.20E+00    2.5     0.00001195      -796.3831560667  1.50E-04
    27 Broy./Diag. 0.20E+00    2.5     0.00001358      -796.3830092499  1.47E-04
    28 Broy./Diag. 0.20E+00    2.5     0.00001507      -796.3830673321 -5.81E-05
    29 Broy./Diag. 0.20E+00    2.5     0.00001579      -796.3832328057 -1.65E-04
    30 Broy./Diag. 0.20E+00    2.5     0.00001453      -796.3834011139 -1.68E-04
    31 Broy./Diag. 0.20E+00    2.5     0.00001478      -796.3834995957 -9.85E-05
    32 Broy./Diag. 0.20E+00    2.5     0.00000794      -796.3834364723  6.31E-05
    33 Broy./Diag. 0.20E+00    2.6     0.00000784      -796.3833599186  7.66E-05
    34 Broy./Diag. 0.20E+00    2.5     0.00000281      -796.3833851719 -2.53E-05
    35 Broy./Diag. 0.20E+00    2.5     0.00000273      -796.3834416693 -5.65E-05
    36 Broy./Diag. 0.20E+00    2.5     0.00000149      -796.3834838005 -4.21E-05
    37 Broy./Diag. 0.20E+00    2.5     0.00000081      -796.3834990835 -1.53E-05

  *** SCF run converged in    37 steps ***


  Electronic density on regular grids:       -263.9999998360        0.0000001640
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001636
  Total charge density g-space grids:           0.0000001636

  Overlap energy of the core charge distribution:               0.00000034536583
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.15534283635827
  Hartree energy:                                             273.13109024009992
  Exchange-correlation energy:                               -125.18838014569538
  Electronic entropic energy:                                  -0.00142471135475
  Fermi energy:                                                 0.08483238973252

  Total energy:                                              -796.38349908348926

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.055280                             -0.055280
       2     Au       1         11.017098                             -0.017098
       3     Au       1         11.017174                             -0.017174
       4     Au       1         11.046847                             -0.046847
       5     Au       1         11.075164                             -0.075164
       6     Au       1         10.953503                              0.046497
       7     Au       1         10.953582                              0.046418
       8     Au       1         10.845752                              0.154248
       9     Au       1         11.105386                             -0.105386
      10     Au       1         10.985780                              0.014220
      11     Au       1         10.985697                              0.014303
      12     Au       1         10.963143                              0.036857
      13     Au       1         11.009937                             -0.009937
      14     Au       1         10.952514                              0.047486
      15     Au       1         10.952487                              0.047513
      16     Au       1         11.013712                             -0.013712
      17     Au       1         11.004347                             -0.004347
      18     Au       1         10.940257                              0.059743
      19     Au       1         10.940291                              0.059709
      20     Au       1         10.904569                              0.095431
      21     Au       1         11.065293                             -0.065293
      22     Au       1         11.068317                             -0.068317
      23     Au       1         11.068313                             -0.068313
      24     Au       1         11.075556                             -0.075556
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.141                        -0.141
      2       Au     1      11.000         10.934                         0.066
      3       Au     1      11.000         10.934                         0.066
      4       Au     1      11.000         11.002                        -0.002
      5       Au     1      11.000         11.038                        -0.038
      6       Au     1      11.000         10.986                         0.014
      7       Au     1      11.000         10.986                         0.014
      8       Au     1      11.000         10.967                         0.033
      9       Au     1      11.000         11.028                        -0.028
     10       Au     1      11.000         10.997                         0.003
     11       Au     1      11.000         10.997                         0.003
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         11.027                        -0.027
     14       Au     1      11.000         10.993                         0.007
     15       Au     1      11.000         10.993                         0.007
     16       Au     1      11.000         11.001                        -0.001
     17       Au     1      11.000         11.010                        -0.010
     18       Au     1      11.000         10.994                         0.006
     19       Au     1      11.000         10.994                         0.006
     20       Au     1      11.000         10.990                         0.010
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.995                         0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.383442283947375


 --------  Informations at step =    18 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3834422839
  Real energy change         =        -0.0128319969
  Predicted change in energy =        -0.0130926077
  Scaling factor             =         0.0060673042
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               97.893

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1048278697
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0157566681
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0044007933
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     19
 --------------------------

  Step is scaled; Scaling factor =  0.04055

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.27955647      -796.3837012952 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.42353167      -796.2279975540  1.56E-01
     3 Broy./Diag. 0.20E+00    2.3     0.17895737      -796.5221979229 -2.94E-01
     4 Broy./Diag. 0.20E+00    2.3     0.02545217      -796.6181970048 -9.60E-02
     5 Broy./Diag. 0.20E+00    2.4     0.06463353      -796.5734414759  4.48E-02
     6 Broy./Diag. 0.20E+00    2.4     0.01232051      -796.4827792290  9.07E-02
     7 Broy./Diag. 0.20E+00    2.4     0.02722537      -796.4794009922  3.38E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00510002      -796.4480541573  3.13E-02
     9 Broy./Diag. 0.20E+00    2.4     0.00249215      -796.4327324643  1.53E-02
    10 Broy./Diag. 0.20E+00    2.4     0.00335366      -796.4252094323  7.52E-03
    11 Broy./Diag. 0.20E+00    2.5     0.00304810      -796.4238958189  1.31E-03
    12 Broy./Diag. 0.20E+00    2.4     0.00131902      -796.4193105016  4.59E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00108975      -796.4108872839  8.42E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00169930      -796.4020678504  8.82E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00113052      -796.3964272843  5.64E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00032903      -796.3938520071  2.58E-03
    17 Broy./Diag. 0.20E+00    2.4     0.00022745      -796.3947378598 -8.86E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00072690      -796.3947377051  1.55E-07
    19 Broy./Diag. 0.20E+00    2.4     0.00026567      -796.3938227978  9.15E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00014664      -796.3929218018  9.01E-04
    21 Broy./Diag. 0.20E+00    2.4     0.00007294      -796.3931767788 -2.55E-04
    22 Broy./Diag. 0.20E+00    2.4     0.00010654      -796.3935116408 -3.35E-04
    23 Broy./Diag. 0.20E+00    2.4     0.00015284      -796.3943244070 -8.13E-04
    24 Broy./Diag. 0.20E+00    2.4     0.00010262      -796.3948357619 -5.11E-04
    25 Broy./Diag. 0.20E+00    2.4     0.00003524      -796.3948963446 -6.06E-05
    26 Broy./Diag. 0.20E+00    2.6     0.00002311      -796.3948068668  8.95E-05
    27 Broy./Diag. 0.20E+00    2.7     0.00003191      -796.3948704061 -6.35E-05
    28 Broy./Diag. 0.20E+00    2.7     0.00005088      -796.3950567041 -1.86E-04
    29 Broy./Diag. 0.20E+00    2.6     0.00002511      -796.3953681420 -3.11E-04
    30 Broy./Diag. 0.20E+00    2.4     0.00001553      -796.3955174923 -1.49E-04
    31 Broy./Diag. 0.20E+00    2.4     0.00000716      -796.3954536271  6.39E-05
    32 Broy./Diag. 0.20E+00    2.4     0.00000602      -796.3953670544  8.66E-05
    33 Broy./Diag. 0.20E+00    2.4     0.00000989      -796.3953720540 -5.00E-06
    34 Broy./Diag. 0.20E+00    2.4     0.00000508      -796.3954075783 -3.55E-05
    35 Broy./Diag. 0.20E+00    2.4     0.00000222      -796.3954366988 -2.91E-05
    36 Broy./Diag. 0.20E+00    2.6     0.00000151      -796.3954457992 -9.10E-06
    37 Broy./Diag. 0.20E+00    2.7     0.00000418      -796.3954226242  2.32E-05
    38 Broy./Diag. 0.20E+00    2.7     0.00000474      -796.3953892359  3.34E-05
    39 Broy./Diag. 0.20E+00    2.6     0.00000494      -796.3953783066  1.09E-05
    40 Broy./Diag. 0.20E+00    2.7     0.00000262      -796.3953800657 -1.76E-06
    41 Broy./Diag. 0.20E+00    2.5     0.00000270      -796.3953931462 -1.31E-05
    42 Broy./Diag. 0.20E+00    2.4     0.00000171      -796.3953899338  3.21E-06
    43 Broy./Diag. 0.20E+00    2.4     0.00000287      -796.3953773151  1.26E-05
    44 Broy./Diag. 0.20E+00    2.5     0.00000099      -796.3953580214  1.93E-05

  *** SCF run converged in    44 steps ***


  Electronic density on regular grids:       -263.9999999387        0.0000000613
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000609
  Total charge density g-space grids:           0.0000000609

  Overlap energy of the core charge distribution:               0.00000032903079
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.13969965323662
  Hartree energy:                                             273.11071095574908
  Exchange-correlation energy:                               -125.16463142092964
  Electronic entropic energy:                                  -0.00100989531540
  Fermi energy:                                                 0.08311503302101

  Total energy:                                              -796.39535802140904

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.067161                             -0.067161
       2     Au       1         11.018863                             -0.018863
       3     Au       1         11.018954                             -0.018954
       4     Au       1         11.033655                             -0.033655
       5     Au       1         11.065471                             -0.065471
       6     Au       1         10.958583                              0.041417
       7     Au       1         10.958682                              0.041318
       8     Au       1         10.847116                              0.152884
       9     Au       1         11.093496                             -0.093496
      10     Au       1         10.988262                              0.011738
      11     Au       1         10.988159                              0.011841
      12     Au       1         10.963231                              0.036769
      13     Au       1         11.005535                             -0.005535
      14     Au       1         10.952575                              0.047425
      15     Au       1         10.952541                              0.047459
      16     Au       1         11.021154                             -0.021154
      17     Au       1         11.004813                             -0.004813
      18     Au       1         10.940075                              0.059925
      19     Au       1         10.940114                              0.059886
      20     Au       1         10.906236                              0.093764
      21     Au       1         11.065708                             -0.065708
      22     Au       1         11.067446                             -0.067446
      23     Au       1         11.067442                             -0.067442
      24     Au       1         11.074731                             -0.074731
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.153                        -0.153
      2       Au     1      11.000         10.932                         0.068
      3       Au     1      11.000         10.932                         0.068
      4       Au     1      11.000         10.997                         0.003
      5       Au     1      11.000         11.043                        -0.043
      6       Au     1      11.000         10.987                         0.013
      7       Au     1      11.000         10.987                         0.013
      8       Au     1      11.000         10.968                         0.032
      9       Au     1      11.000         11.023                        -0.023
     10       Au     1      11.000         10.993                         0.007
     11       Au     1      11.000         10.993                         0.007
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         11.027                        -0.027
     14       Au     1      11.000         10.994                         0.006
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         11.004                        -0.004
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.995                         0.005
     19       Au     1      11.000         10.995                         0.005
     20       Au     1      11.000         10.991                         0.009
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         10.995                         0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.395363438256368


 --------  Informations at step =    19 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.3953634383
  Real energy change         =        -0.0119211543
  Predicted change in energy =        -0.0122564750
  Scaling factor             =         0.0405515556
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              113.835

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1057510442
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0159277666
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0043610683
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     20
 --------------------------

  Step is scaled; Scaling factor =  0.10297

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                139
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.30884016      -796.3952426167 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.40018626      -796.3226126387  7.26E-02
     3 Broy./Diag. 0.20E+00    2.3     0.12967924      -796.2875946276  3.50E-02
     4 Broy./Diag. 0.20E+00    2.3     0.02783607      -796.7199436632 -4.32E-01
     5 Broy./Diag. 0.20E+00    2.4     0.05122724      -796.6178023214  1.02E-01
     6 Broy./Diag. 0.20E+00    2.4     0.02407863      -796.5140478090  1.04E-01
     7 Broy./Diag. 0.20E+00    2.4     0.01923215      -796.4821587633  3.19E-02
     8 Broy./Diag. 0.20E+00    2.4     0.00454667      -796.4531431300  2.90E-02
     9 Broy./Diag. 0.20E+00    2.4     0.00339437      -796.4380659004  1.51E-02
    10 Broy./Diag. 0.20E+00    2.4     0.00301142      -796.4327385016  5.33E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00111690      -796.4267268763  6.01E-03
    12 Broy./Diag. 0.20E+00    2.4     0.00177797      -796.4276423981 -9.16E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00093188      -796.4189937586  8.65E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00128089      -796.4123847756  6.61E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00040186      -796.4063220429  6.06E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00025833      -796.4053536839  9.68E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00061667      -796.4053224945  3.12E-05
    18 Broy./Diag. 0.20E+00    2.6     0.00028140      -796.4065771586 -1.25E-03
    19 Broy./Diag. 0.20E+00    2.7     0.00018122      -796.4056670585  9.10E-04
    20 Broy./Diag. 0.20E+00    2.7     0.00005289      -796.4054413932  2.26E-04
    21 Broy./Diag. 0.20E+00    2.6     0.00004612      -796.4052717664  1.70E-04
    22 Broy./Diag. 0.20E+00    2.4     0.00004933      -796.4054921633 -2.20E-04
    23 Broy./Diag. 0.20E+00    2.4     0.00006352      -796.4057660559 -2.74E-04
    24 Broy./Diag. 0.20E+00    2.4     0.00002885      -796.4060616379 -2.96E-04
    25 Broy./Diag. 0.20E+00    2.4     0.00001540      -796.4060766795 -1.50E-05
    26 Broy./Diag. 0.20E+00    2.4     0.00000694      -796.4060969467 -2.03E-05
    27 Broy./Diag. 0.20E+00    2.4     0.00000791      -796.4060521319  4.48E-05
    28 Broy./Diag. 0.20E+00    2.4     0.00001277      -796.4060820131 -2.99E-05
    29 Broy./Diag. 0.20E+00    2.4     0.00001189      -796.4061966543 -1.15E-04
    30 Broy./Diag. 0.20E+00    2.4     0.00001132      -796.4063091217 -1.12E-04
    31 Broy./Diag. 0.20E+00    2.4     0.00000638      -796.4062954194  1.37E-05
    32 Broy./Diag. 0.20E+00    2.4     0.00000224      -796.4062776232  1.78E-05
    33 Broy./Diag. 0.20E+00    2.4     0.00000146      -796.4062496267  2.80E-05
    34 Broy./Diag. 0.20E+00    2.4     0.00000105      -796.4062544319 -4.81E-06
    35 Broy./Diag. 0.20E+00    2.4     0.00000054      -796.4062685692 -1.41E-05

  *** SCF run converged in    35 steps ***


  Electronic density on regular grids:       -263.9999995292        0.0000004708
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000004703
  Total charge density g-space grids:           0.0000004703

  Overlap energy of the core charge distribution:               0.00000030671139
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.12179169671333
  Hartree energy:                                             273.09219165493516
  Exchange-correlation energy:                               -125.13945956682832
  Electronic entropic energy:                                  -0.00066501472678
  Fermi energy:                                                 0.08179915864563

  Total energy:                                              -796.40626856918357

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.075334                             -0.075334
       2     Au       1         11.019034                             -0.019034
       3     Au       1         11.019140                             -0.019140
       4     Au       1         11.021534                             -0.021534
       5     Au       1         11.052127                             -0.052127
       6     Au       1         10.965190                              0.034810
       7     Au       1         10.965311                              0.034689
       8     Au       1         10.851302                              0.148698
       9     Au       1         11.082516                             -0.082516
      10     Au       1         10.990523                              0.009477
      11     Au       1         10.990400                              0.009600
      12     Au       1         10.963480                              0.036520
      13     Au       1         11.000698                             -0.000698
      14     Au       1         10.954263                              0.045737
      15     Au       1         10.954221                              0.045779
      16     Au       1         11.029751                             -0.029751
      17     Au       1         11.004895                             -0.004895
      18     Au       1         10.939572                              0.060428
      19     Au       1         10.939617                              0.060383
      20     Au       1         10.907847                              0.092153
      21     Au       1         11.066306                             -0.066306
      22     Au       1         11.066377                             -0.066377
      23     Au       1         11.066373                             -0.066373
      24     Au       1         11.074188                             -0.074188
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.158                        -0.158
      2       Au     1      11.000         10.931                         0.069
      3       Au     1      11.000         10.931                         0.069
      4       Au     1      11.000         10.995                         0.005
      5       Au     1      11.000         11.045                        -0.045
      6       Au     1      11.000         10.988                         0.012
      7       Au     1      11.000         10.988                         0.012
      8       Au     1      11.000         10.970                         0.030
      9       Au     1      11.000         11.021                        -0.021
     10       Au     1      11.000         10.988                         0.012
     11       Au     1      11.000         10.988                         0.012
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         11.025                        -0.025
     14       Au     1      11.000         10.995                         0.005
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.007                        -0.007
     17       Au     1      11.000         11.008                        -0.008
     18       Au     1      11.000         10.996                         0.004
     19       Au     1      11.000         10.996                         0.004
     20       Au     1      11.000         10.992                         0.008
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         10.995                         0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.406260064019762


 --------  Informations at step =    20 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4062600640
  Real energy change         =        -0.0108966258
  Predicted change in energy =        -0.0110471334
  Scaling factor             =         0.1029705881
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               89.913

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1077178047
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0152612003
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0042675173
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     21
 --------------------------

  Step is scaled; Scaling factor =  0.14339

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                138
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.32950634      -796.4054543524 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.44144214      -796.3802446313  2.52E-02
     3 Broy./Diag. 0.20E+00    2.3     0.10969072      -796.2553087790  1.25E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01598163      -796.6665871332 -4.11E-01
     5 Broy./Diag. 0.20E+00    2.3     0.03256260      -796.5789251940  8.77E-02
     6 Broy./Diag. 0.20E+00    2.4     0.01365457      -796.4892855519  8.96E-02
     7 Broy./Diag. 0.20E+00    2.4     0.01235637      -796.4780065005  1.13E-02
     8 Broy./Diag. 0.20E+00    2.4     0.00195865      -796.4539678339  2.40E-02
     9 Broy./Diag. 0.20E+00    2.4     0.00262457      -796.4490688280  4.90E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00214014      -796.4409954163  8.07E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00184938      -796.4380727510  2.92E-03
    12 Broy./Diag. 0.20E+00    2.4     0.00143914      -796.4331141979  4.96E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00069927      -796.4248936835  8.22E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00047841      -796.4194214724  5.47E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00044657      -796.4172673982  2.15E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00025607      -796.4149609282  2.31E-03
    17 Broy./Diag. 0.20E+00    2.4     0.00026502      -796.4154882141 -5.27E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00041268      -796.4153620219  1.26E-04
    19 Broy./Diag. 0.20E+00    2.4     0.00017361      -796.4155654001 -2.03E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00004919      -796.4156592627 -9.39E-05
    21 Broy./Diag. 0.20E+00    2.5     0.00003022      -796.4158733322 -2.14E-04
    22 Broy./Diag. 0.20E+00    2.4     0.00001500      -796.4158685182  4.81E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00001255      -796.4160657318 -1.97E-04
    24 Broy./Diag. 0.20E+00    2.4     0.00000426      -796.4161335383 -6.78E-05
    25 Broy./Diag. 0.20E+00    2.4     0.00000866      -796.4161413059 -7.77E-06
    26 Broy./Diag. 0.20E+00    2.4     0.00001713      -796.4161075852  3.37E-05
    27 Broy./Diag. 0.20E+00    2.7     0.00002541      -796.4160883997  1.92E-05
    28 Broy./Diag. 0.20E+00    2.7     0.00000438      -796.4160822941  6.11E-06
    29 Broy./Diag. 0.20E+00    2.7     0.00000425      -796.4161183681 -3.61E-05
    30 Broy./Diag. 0.20E+00    2.7     0.00000177      -796.4161482212 -2.99E-05
    31 Broy./Diag. 0.20E+00    2.7     0.00000269      -796.4161515937 -3.37E-06
    32 Broy./Diag. 0.20E+00    2.7     0.00000249      -796.4161501212  1.47E-06
    33 Broy./Diag. 0.20E+00    2.7     0.00000144      -796.4161634772 -1.34E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000174      -796.4161761265 -1.26E-05
    35 Broy./Diag. 0.20E+00    2.7     0.00000206      -796.4161949983 -1.89E-05
    36 Broy./Diag. 0.20E+00    2.7     0.00000328      -796.4162031024 -8.10E-06
    37 Broy./Diag. 0.20E+00    2.7     0.00000423      -796.4162049658 -1.86E-06
    38 Broy./Diag. 0.20E+00    2.7     0.00000170      -796.4162031552  1.81E-06
    39 Broy./Diag. 0.20E+00    2.4     0.00000071      -796.4162027925  3.63E-07

  *** SCF run converged in    39 steps ***


  Electronic density on regular grids:       -263.9999999858        0.0000000142
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000137
  Total charge density g-space grids:           0.0000000137

  Overlap energy of the core charge distribution:               0.00000028120073
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.10525403191366
  Hartree energy:                                             273.07255437899289
  Exchange-correlation energy:                               -125.11344925985749
  Electronic entropic energy:                                  -0.00043458012857
  Fermi energy:                                                 0.08120096836749

  Total energy:                                              -796.41620279245546

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.080131                             -0.080131
       2     Au       1         11.017027                             -0.017027
       3     Au       1         11.017152                             -0.017152
       4     Au       1         11.010648                             -0.010648
       5     Au       1         11.037958                             -0.037958
       6     Au       1         10.972856                              0.027144
       7     Au       1         10.973008                              0.026992
       8     Au       1         10.857497                              0.142503
       9     Au       1         11.073214                             -0.073214
      10     Au       1         10.992271                              0.007729
      11     Au       1         10.992128                              0.007872
      12     Au       1         10.964034                              0.035966
      13     Au       1         10.995641                              0.004359
      14     Au       1         10.957323                              0.042677
      15     Au       1         10.957270                              0.042730
      16     Au       1         11.038809                             -0.038809
      17     Au       1         11.004810                             -0.004810
      18     Au       1         10.938543                              0.061457
      19     Au       1         10.938597                              0.061403
      20     Au       1         10.909407                              0.090593
      21     Au       1         11.067156                             -0.067156
      22     Au       1         11.065280                             -0.065280
      23     Au       1         11.065277                             -0.065277
      24     Au       1         11.073961                             -0.073961
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.157                        -0.157
      2       Au     1      11.000         10.931                         0.069
      3       Au     1      11.000         10.931                         0.069
      4       Au     1      11.000         10.994                         0.006
      5       Au     1      11.000         11.045                        -0.045
      6       Au     1      11.000         10.990                         0.010
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.972                         0.028
      9       Au     1      11.000         11.020                        -0.020
     10       Au     1      11.000         10.984                         0.016
     11       Au     1      11.000         10.984                         0.016
     12       Au     1      11.000         10.988                         0.012
     13       Au     1      11.000         11.022                        -0.022
     14       Au     1      11.000         10.996                         0.004
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.007                        -0.007
     18       Au     1      11.000         10.996                         0.004
     19       Au     1      11.000         10.996                         0.004
     20       Au     1      11.000         10.992                         0.008
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         10.995                         0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.416202084976135


 --------  Informations at step =    21 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4162020850
  Real energy change         =        -0.0099420210
  Predicted change in energy =        -0.0099762005
  Scaling factor             =         0.1433882576
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              101.233

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1114317493
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0160466442
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0041523342
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     22
 --------------------------

  Step is scaled; Scaling factor =  0.17929

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.34616738      -796.4152073736 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.45959107      -796.3761887123  3.90E-02
     3 Broy./Diag. 0.20E+00    2.3     0.10565590      -796.2717090329  1.04E-01
     4 Broy./Diag. 0.20E+00    2.3     0.00989905      -796.6253224037 -3.54E-01
     5 Broy./Diag. 0.20E+00    2.4     0.01754892      -796.5515880911  7.37E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00889906      -796.4817331669  6.99E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00731010      -796.4761571098  5.58E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00188039      -796.4586511547  1.75E-02
     9 Broy./Diag. 0.20E+00    2.4     0.00157429      -796.4523961017  6.26E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00164112      -796.4481246155  4.27E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00158394      -796.4452810175  2.84E-03
    12 Broy./Diag. 0.20E+00    2.4     0.00122684      -796.4398205313  5.46E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00057049      -796.4326691396  7.15E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00035819      -796.4276866593  4.98E-03
    15 Broy./Diag. 0.20E+00    2.5     0.00032184      -796.4258877371  1.80E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00020539      -796.4241911951  1.70E-03
    17 Broy./Diag. 0.20E+00    2.4     0.00018102      -796.4248223490 -6.31E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00022893      -796.4248177332  4.62E-06
    19 Broy./Diag. 0.20E+00    2.3     0.00009190      -796.4250854336 -2.68E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00001962      -796.4251103661 -2.49E-05
    21 Broy./Diag. 0.20E+00    2.7     0.00005441      -796.4252329142 -1.23E-04
    22 Broy./Diag. 0.20E+00    2.4     0.00001451      -796.4251844737  4.84E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00001504      -796.4252791509 -9.47E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00000706      -796.4252937550 -1.46E-05
    25 Broy./Diag. 0.20E+00    2.4     0.00002067      -796.4252822852  1.15E-05
    26 Broy./Diag. 0.20E+00    2.5     0.00002465      -796.4252499662  3.23E-05
    27 Broy./Diag. 0.20E+00    2.7     0.00002428      -796.4252371082  1.29E-05
    28 Broy./Diag. 0.20E+00    2.7     0.00000680      -796.4252419342 -4.83E-06
    29 Broy./Diag. 0.20E+00    2.7     0.00000458      -796.4252687700 -2.68E-05
    30 Broy./Diag. 0.20E+00    2.6     0.00000244      -796.4252863003 -1.75E-05
    31 Broy./Diag. 0.20E+00    2.4     0.00000241      -796.4252909838 -4.68E-06
    32 Broy./Diag. 0.20E+00    2.4     0.00000162      -796.4252926216 -1.64E-06
    33 Broy./Diag. 0.20E+00    2.4     0.00000185      -796.4252991679 -6.55E-06
    34 Broy./Diag. 0.20E+00    2.4     0.00000277      -796.4253090249 -9.86E-06
    35 Broy./Diag. 0.20E+00    2.4     0.00000422      -796.4253295829 -2.06E-05
    36 Broy./Diag. 0.20E+00    2.3     0.00000427      -796.4253413960 -1.18E-05
    37 Broy./Diag. 0.20E+00    2.4     0.00000398      -796.4253456007 -4.20E-06
    38 Broy./Diag. 0.20E+00    2.4     0.00000145      -796.4253441955  1.41E-06
    39 Broy./Diag. 0.20E+00    2.4     0.00000095      -796.4253439427  2.53E-07

  *** SCF run converged in    39 steps ***


  Electronic density on regular grids:       -264.0000004303       -0.0000004303
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000004308
  Total charge density g-space grids:          -0.0000004308

  Overlap energy of the core charge distribution:               0.00000025877339
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.09503138337431
  Hartree energy:                                             273.04914924779263
  Exchange-correlation energy:                               -125.08909738838751
  Electronic entropic energy:                                  -0.00029979882697
  Fermi energy:                                                 0.08135792249107

  Total energy:                                              -796.42534394266920

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.082285                             -0.082285
       2     Au       1         11.012617                             -0.012617
       3     Au       1         11.012759                             -0.012759
       4     Au       1         11.001870                             -0.001870
       5     Au       1         11.024701                             -0.024701
       6     Au       1         10.980867                              0.019133
       7     Au       1         10.981066                              0.018934
       8     Au       1         10.866072                              0.133928
       9     Au       1         11.065591                             -0.065591
      10     Au       1         10.993199                              0.006801
      11     Au       1         10.993032                              0.006968
      12     Au       1         10.964768                              0.035232
      13     Au       1         10.990661                              0.009339
      14     Au       1         10.961224                              0.038776
      15     Au       1         10.961158                              0.038842
      16     Au       1         11.047613                             -0.047613
      17     Au       1         11.004840                             -0.004840
      18     Au       1         10.936867                              0.063133
      19     Au       1         10.936933                              0.063067
      20     Au       1         10.911004                              0.088996
      21     Au       1         11.068225                             -0.068225
      22     Au       1         11.064267                             -0.064267
      23     Au       1         11.064265                             -0.064265
      24     Au       1         11.074116                             -0.074116
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.150                        -0.150
      2       Au     1      11.000         10.933                         0.067
      3       Au     1      11.000         10.933                         0.067
      4       Au     1      11.000         10.996                         0.004
      5       Au     1      11.000         11.046                        -0.046
      6       Au     1      11.000         10.992                         0.008
      7       Au     1      11.000         10.992                         0.008
      8       Au     1      11.000         10.972                         0.028
      9       Au     1      11.000         11.019                        -0.019
     10       Au     1      11.000         10.980                         0.020
     11       Au     1      11.000         10.980                         0.020
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         11.020                        -0.020
     14       Au     1      11.000         10.998                         0.002
     15       Au     1      11.000         10.998                         0.002
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.007                        -0.007
     18       Au     1      11.000         10.996                         0.004
     19       Au     1      11.000         10.996                         0.004
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.425341126571880


 --------  Informations at step =    22 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4253411266
  Real energy change         =        -0.0091390416
  Predicted change in energy =        -0.0091173503
  Scaling factor             =         0.1792910973
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               99.483

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1161728993
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0164608091
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0040164500
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     23
 --------------------------

  Step is scaled; Scaling factor =  0.21473

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.36196044      -796.4245485462 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.47285371      -796.3431269468  8.14E-02
     3 Broy./Diag. 0.20E+00    2.3     0.09590319      -796.2988055364  4.43E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00732352      -796.5946969707 -2.96E-01
     5 Broy./Diag. 0.20E+00    2.3     0.00934937      -796.5315860244  6.31E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00438311      -796.4773507199  5.42E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00346110      -796.4761819024  1.17E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00149171      -796.4640029289  1.22E-02
     9 Broy./Diag. 0.20E+00    2.3     0.00091584      -796.4569770590  7.03E-03
    10 Broy./Diag. 0.20E+00    2.3     0.00115103      -796.4548669744  2.11E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00119419      -796.4526029463  2.26E-03
    12 Broy./Diag. 0.20E+00    2.3     0.00096002      -796.4470786890  5.52E-03
    13 Broy./Diag. 0.20E+00    2.3     0.00046411      -796.4407007646  6.38E-03
    14 Broy./Diag. 0.20E+00    2.3     0.00030343      -796.4360499380  4.65E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00019530      -796.4339770548  2.07E-03
    16 Broy./Diag. 0.20E+00    2.3     0.00014179      -796.4331358693  8.41E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00007548      -796.4337584388 -6.23E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00007912      -796.4336249077  1.34E-04
    19 Broy./Diag. 0.20E+00    2.4     0.00003868      -796.4337386528 -1.14E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00001876      -796.4336571576  8.15E-05
    21 Broy./Diag. 0.20E+00    2.4     0.00004694      -796.4337447689 -8.76E-05
    22 Broy./Diag. 0.20E+00    2.4     0.00002713      -796.4337344893  1.03E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00003422      -796.4337910086 -5.65E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00001620      -796.4337622427  2.88E-05
    25 Broy./Diag. 0.20E+00    2.4     0.00002494      -796.4337215532  4.07E-05
    26 Broy./Diag. 0.20E+00    2.4     0.00002606      -796.4336754217  4.61E-05
    27 Broy./Diag. 0.20E+00    2.4     0.00002518      -796.4336828748 -7.45E-06
    28 Broy./Diag. 0.20E+00    2.4     0.00000903      -796.4337105710 -2.77E-05
    29 Broy./Diag. 0.20E+00    2.4     0.00000457      -796.4337399591 -2.94E-05
    30 Broy./Diag. 0.20E+00    2.4     0.00000338      -796.4337498045 -9.85E-06
    31 Broy./Diag. 0.20E+00    2.4     0.00000206      -796.4337497210  8.35E-08
    32 Broy./Diag. 0.20E+00    2.3     0.00000321      -796.4337462167  3.50E-06
    33 Broy./Diag. 0.20E+00    2.4     0.00000335      -796.4337599320 -1.37E-05
    34 Broy./Diag. 0.20E+00    2.4     0.00000332      -796.4337791316 -1.92E-05
    35 Broy./Diag. 0.20E+00    2.3     0.00000428      -796.4337996679 -2.05E-05
    36 Broy./Diag. 0.20E+00    2.3     0.00000442      -796.4338086560 -8.99E-06
    37 Broy./Diag. 0.20E+00    2.4     0.00000363      -796.4338099070 -1.25E-06
    38 Broy./Diag. 0.20E+00    2.3     0.00000141      -796.4338082420  1.66E-06
    39 Broy./Diag. 0.20E+00    2.4     0.00000125      -796.4338091340 -8.92E-07
    40 Broy./Diag. 0.20E+00    2.4     0.00000066      -796.4338109385 -1.80E-06

  *** SCF run converged in    40 steps ***


  Electronic density on regular grids:       -264.0000000539       -0.0000000539
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000544
  Total charge density g-space grids:          -0.0000000544

  Overlap energy of the core charge distribution:               0.00000024022880
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.09396648784184
  Hartree energy:                                             273.02055648086758
  Exchange-correlation energy:                               -125.06797451346827
  Electronic entropic energy:                                  -0.00023198772808
  Fermi energy:                                                 0.08210811612864

  Total energy:                                              -796.43381093845665

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.082670                             -0.082670
       2     Au       1         11.005813                             -0.005813
       3     Au       1         11.005951                             -0.005951
       4     Au       1         10.996096                              0.003904
       5     Au       1         11.013382                             -0.013382
       6     Au       1         10.988531                              0.011469
       7     Au       1         10.988799                              0.011201
       8     Au       1         10.877612                              0.122388
       9     Au       1         11.059562                             -0.059562
      10     Au       1         10.992937                              0.007063
      11     Au       1         10.992739                              0.007261
      12     Au       1         10.965386                              0.034614
      13     Au       1         10.985970                              0.014030
      14     Au       1         10.965663                              0.034337
      15     Au       1         10.965577                              0.034423
      16     Au       1         11.055661                             -0.055661
      17     Au       1         11.004967                             -0.004967
      18     Au       1         10.934501                              0.065499
      19     Au       1         10.934584                              0.065416
      20     Au       1         10.912663                              0.087337
      21     Au       1         11.069498                             -0.069498
      22     Au       1         11.063443                             -0.063443
      23     Au       1         11.063442                             -0.063442
      24     Au       1         11.074552                             -0.074552
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.138                        -0.138
      2       Au     1      11.000         10.935                         0.065
      3       Au     1      11.000         10.935                         0.065
      4       Au     1      11.000         10.999                         0.001
      5       Au     1      11.000         11.047                        -0.047
      6       Au     1      11.000         10.994                         0.006
      7       Au     1      11.000         10.994                         0.006
      8       Au     1      11.000         10.973                         0.027
      9       Au     1      11.000         11.019                        -0.019
     10       Au     1      11.000         10.977                         0.023
     11       Au     1      11.000         10.977                         0.023
     12       Au     1      11.000         10.992                         0.008
     13       Au     1      11.000         11.017                        -0.017
     14       Au     1      11.000         10.999                         0.001
     15       Au     1      11.000         10.999                         0.001
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.007                        -0.007
     18       Au     1      11.000         10.996                         0.004
     19       Au     1      11.000         10.996                         0.004
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.433807820384118


 --------  Informations at step =    23 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4338078204
  Real energy change         =        -0.0084666938
  Predicted change in energy =        -0.0083909729
  Scaling factor             =         0.2147283458
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               99.118

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1219321555
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0162606184
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0038503054
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     24
 --------------------------

  Step is scaled; Scaling factor =  0.26121

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.38144745      -796.4340397218 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.49007612      -796.2989933526  1.35E-01
     3 Broy./Diag. 0.20E+00    2.2     0.08795351      -796.3261373180 -2.71E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00782080      -796.5763015887 -2.50E-01
     5 Broy./Diag. 0.20E+00    2.3     0.00913415      -796.5185788973  5.77E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00258457      -796.4743829787  4.42E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00168144      -796.4772393940 -2.86E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00102201      -796.4689106203  8.33E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00072587      -796.4632347065  5.68E-03
    10 Broy./Diag. 0.20E+00    2.5     0.00069046      -796.4616867787  1.55E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00076624      -796.4604157817  1.27E-03
    12 Broy./Diag. 0.20E+00    2.4     0.00079385      -796.4547531873  5.66E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00039922      -796.4481053720  6.65E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00028904      -796.4440295470  4.08E-03
    15 Broy./Diag. 0.20E+00    2.3     0.00017305      -796.4418286295  2.20E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00011122      -796.4414571775  3.71E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00011349      -796.4420118620 -5.55E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00004579      -796.4416837668  3.28E-04
    19 Broy./Diag. 0.20E+00    2.4     0.00003650      -796.4417328185 -4.91E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00002061      -796.4415935393  1.39E-04
    21 Broy./Diag. 0.20E+00    2.5     0.00004190      -796.4416311646 -3.76E-05
    22 Broy./Diag. 0.20E+00    2.4     0.00004637      -796.4416679681 -3.68E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00004440      -796.4416770079 -9.04E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00002070      -796.4416146469  6.24E-05
    25 Broy./Diag. 0.20E+00    2.4     0.00002980      -796.4415841912  3.05E-05
    26 Broy./Diag. 0.20E+00    2.4     0.00002418      -796.4415507677  3.34E-05
    27 Broy./Diag. 0.20E+00    2.5     0.00001786      -796.4415742397 -2.35E-05
    28 Broy./Diag. 0.20E+00    2.4     0.00000673      -796.4416117834 -3.75E-05
    29 Broy./Diag. 0.20E+00    2.3     0.00000268      -796.4416260265 -1.42E-05
    30 Broy./Diag. 0.20E+00    2.4     0.00000211      -796.4416236452  2.38E-06
    31 Broy./Diag. 0.20E+00    2.4     0.00000265      -796.4416226667  9.78E-07
    32 Broy./Diag. 0.20E+00    2.4     0.00000366      -796.4416249148 -2.25E-06
    33 Broy./Diag. 0.20E+00    2.4     0.00000401      -796.4416486630 -2.37E-05
    34 Broy./Diag. 0.20E+00    2.4     0.00000379      -796.4416736573 -2.50E-05
    35 Broy./Diag. 0.20E+00    2.4     0.00000390      -796.4416875178 -1.39E-05
    36 Broy./Diag. 0.20E+00    2.4     0.00000403      -796.4416897086 -2.19E-06
    37 Broy./Diag. 0.20E+00    2.4     0.00000272      -796.4416885675  1.14E-06
    38 Broy./Diag. 0.20E+00    2.4     0.00000106      -796.4416870795  1.49E-06
    39 Broy./Diag. 0.20E+00    2.4     0.00000094      -796.4416892882 -2.21E-06

  *** SCF run converged in    39 steps ***


  Electronic density on regular grids:       -264.0000005340       -0.0000005340
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000005344
  Total charge density g-space grids:          -0.0000005344

  Overlap energy of the core charge distribution:               0.00000022693960
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.10611265667796
  Hartree energy:                                             272.98517349394143
  Exchange-correlation energy:                               -125.05263648451867
  Electronic entropic energy:                                  -0.00021153576897
  Fermi energy:                                                 0.08325111869543

  Total energy:                                              -796.44168928824035

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.081797                             -0.081797
       2     Au       1         10.996539                              0.003461
       3     Au       1         10.996578                              0.003422
       4     Au       1         10.993810                              0.006190
       5     Au       1         11.003581                             -0.003581
       6     Au       1         10.995263                              0.004737
       7     Au       1         10.995636                              0.004364
       8     Au       1         10.893569                              0.106431
       9     Au       1         11.054880                             -0.054880
      10     Au       1         10.991457                              0.008543
      11     Au       1         10.991213                              0.008787
      12     Au       1         10.965575                              0.034425
      13     Au       1         10.982074                              0.017926
      14     Au       1         10.970510                              0.029490
      15     Au       1         10.970390                              0.029610
      16     Au       1         11.062753                             -0.062753
      17     Au       1         11.005103                             -0.005103
      18     Au       1         10.931441                              0.068559
      19     Au       1         10.931553                              0.068447
      20     Au       1         10.914478                              0.085522
      21     Au       1         11.070956                             -0.070956
      22     Au       1         11.062834                             -0.062834
      23     Au       1         11.062834                             -0.062834
      24     Au       1         11.075177                             -0.075177
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.123                        -0.123
      2       Au     1      11.000         10.938                         0.062
      3       Au     1      11.000         10.938                         0.062
      4       Au     1      11.000         11.002                        -0.002
      5       Au     1      11.000         11.048                        -0.048
      6       Au     1      11.000         10.995                         0.005
      7       Au     1      11.000         10.995                         0.005
      8       Au     1      11.000         10.973                         0.027
      9       Au     1      11.000         11.020                        -0.020
     10       Au     1      11.000         10.975                         0.025
     11       Au     1      11.000         10.974                         0.026
     12       Au     1      11.000         10.995                         0.005
     13       Au     1      11.000         11.015                        -0.015
     14       Au     1      11.000         11.000                        -0.000
     15       Au     1      11.000         11.000                        -0.000
     16       Au     1      11.000         11.014                        -0.014
     17       Au     1      11.000         11.008                        -0.008
     18       Au     1      11.000         10.995                         0.005
     19       Au     1      11.000         10.995                         0.005
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.005                        -0.005
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         10.998                         0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.441685012467019


 --------  Informations at step =    24 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4416850125
  Real energy change         =        -0.0078771921
  Predicted change in energy =        -0.0077163365
  Scaling factor             =         0.2612108698
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               97.562

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1283806267
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0149605068
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0035613698
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     25
 --------------------------

  Step is scaled; Scaling factor =  0.29769

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.39557900      -796.4428660525 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.50129144      -796.2584881066  1.84E-01
     3 Broy./Diag. 0.20E+00    2.3     0.08218261      -796.3599714294 -1.01E-01
     4 Broy./Diag. 0.20E+00    2.3     0.00847703      -796.5588056888 -1.99E-01
     5 Broy./Diag. 0.20E+00    2.3     0.01348268      -796.5053863373  5.34E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00493114      -796.4701842763  3.52E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00252962      -796.4771748576 -6.99E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00092721      -796.4713798740  5.79E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00087505      -796.4683679164  3.01E-03
    10 Broy./Diag. 0.20E+00    2.3     0.00063706      -796.4670935506  1.27E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00085188      -796.4652253022  1.87E-03
    12 Broy./Diag. 0.20E+00    2.4     0.00039254      -796.4578132012  7.41E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00041905      -796.4545168350  3.30E-03
    14 Broy./Diag. 0.20E+00    2.3     0.00031883      -796.4506252402  3.89E-03
    15 Broy./Diag. 0.20E+00    2.3     0.00018266      -796.4488416682  1.78E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00011411      -796.4486091621  2.33E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00011357      -796.4488134186 -2.04E-04
    18 Broy./Diag. 0.20E+00    2.3     0.00006262      -796.4486029670  2.10E-04
    19 Broy./Diag. 0.20E+00    2.4     0.00005429      -796.4484124730  1.90E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00004364      -796.4481178226  2.95E-04
    21 Broy./Diag. 0.20E+00    2.4     0.00003475      -796.4481559870 -3.82E-05
    22 Broy./Diag. 0.20E+00    2.4     0.00004677      -796.4482916479 -1.36E-04
    23 Broy./Diag. 0.20E+00    2.4     0.00004576      -796.4483944068 -1.03E-04
    24 Broy./Diag. 0.20E+00    2.3     0.00003150      -796.4483839248  1.05E-05
    25 Broy./Diag. 0.20E+00    2.3     0.00002233      -796.4483485711  3.54E-05
    26 Broy./Diag. 0.20E+00    2.4     0.00001421      -796.4482908196  5.78E-05
    27 Broy./Diag. 0.20E+00    2.4     0.00000865      -796.4482971543 -6.33E-06
    28 Broy./Diag. 0.20E+00    2.3     0.00000420      -796.4483302639 -3.31E-05
    29 Broy./Diag. 0.20E+00    2.3     0.00000397      -796.4483695137 -3.92E-05
    30 Broy./Diag. 0.20E+00    2.4     0.00000427      -796.4483895029 -2.00E-05
    31 Broy./Diag. 0.20E+00    2.4     0.00000603      -796.4483946265 -5.12E-06
    32 Broy./Diag. 0.20E+00    2.3     0.00000748      -796.4483936930  9.34E-07
    33 Broy./Diag. 0.20E+00    2.4     0.00000737      -796.4484127206 -1.90E-05
    34 Broy./Diag. 0.20E+00    2.4     0.00000456      -796.4484349972 -2.23E-05
    35 Broy./Diag. 0.20E+00    2.3     0.00000300      -796.4484495088 -1.45E-05
    36 Broy./Diag. 0.20E+00    2.5     0.00000194      -796.4484536718 -4.16E-06
    37 Broy./Diag. 0.20E+00    2.6     0.00000128      -796.4484532061  4.66E-07
    38 Broy./Diag. 0.20E+00    2.6     0.00000076      -796.4484514352  1.77E-06

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -263.9999996043        0.0000003957
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000003953
  Total charge density g-space grids:           0.0000003953

  Overlap energy of the core charge distribution:               0.00000021520398
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.13148184946527
  Hartree energy:                                             272.94409301724227
  Exchange-correlation energy:                               -125.04367244518372
  Electronic entropic energy:                                  -0.00022642535525
  Fermi energy:                                                 0.08447587084208

  Total energy:                                              -796.44845143517341

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.079777                             -0.079777
       2     Au       1         10.986064                              0.013936
       3     Au       1         10.985749                              0.014251
       4     Au       1         10.995092                              0.004908
       5     Au       1         10.994792                              0.005208
       6     Au       1         11.000213                             -0.000213
       7     Au       1         11.000722                             -0.000722
       8     Au       1         10.913625                              0.086375
       9     Au       1         11.051644                             -0.051644
      10     Au       1         10.988802                              0.011198
      11     Au       1         10.988481                              0.011519
      12     Au       1         10.965269                              0.034731
      13     Au       1         10.979246                              0.020754
      14     Au       1         10.975779                              0.024221
      15     Au       1         10.975600                              0.024400
      16     Au       1         11.068611                             -0.068611
      17     Au       1         11.004873                             -0.004873
      18     Au       1         10.927983                              0.072017
      19     Au       1         10.928138                              0.071862
      20     Au       1         10.916489                              0.083511
      21     Au       1         11.072516                             -0.072516
      22     Au       1         11.062424                             -0.062424
      23     Au       1         11.062428                             -0.062428
      24     Au       1         11.075681                             -0.075681
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.106                        -0.106
      2       Au     1      11.000         10.942                         0.058
      3       Au     1      11.000         10.942                         0.058
      4       Au     1      11.000         11.005                        -0.005
      5       Au     1      11.000         11.049                        -0.049
      6       Au     1      11.000         10.997                         0.003
      7       Au     1      11.000         10.997                         0.003
      8       Au     1      11.000         10.974                         0.026
      9       Au     1      11.000         11.022                        -0.022
     10       Au     1      11.000         10.972                         0.028
     11       Au     1      11.000         10.972                         0.028
     12       Au     1      11.000         10.997                         0.003
     13       Au     1      11.000         11.014                        -0.014
     14       Au     1      11.000         11.001                        -0.001
     15       Au     1      11.000         11.001                        -0.001
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         11.008                        -0.008
     18       Au     1      11.000         10.995                         0.005
     19       Au     1      11.000         10.995                         0.005
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.006                        -0.006
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.448447688495776


 --------  Informations at step =    25 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4484476885
  Real energy change         =        -0.0067626760
  Predicted change in energy =        -0.0066817865
  Scaling factor             =         0.2976884478
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               94.995

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1305255839
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0122753423
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0030207697
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     26
 --------------------------

  Step is scaled; Scaling factor =  0.39146

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.40422161      -796.4504746305 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.50727239      -796.2387234716  2.12E-01
     3 Broy./Diag. 0.20E+00    2.2     0.08068821      -796.4007291075 -1.62E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01072999      -796.5495540503 -1.49E-01
     5 Broy./Diag. 0.20E+00    2.3     0.01828586      -796.4977394415  5.18E-02
     6 Broy./Diag. 0.20E+00    2.3     0.00647947      -796.4682648153  2.95E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00342141      -796.4773809356 -9.12E-03
     8 Broy./Diag. 0.20E+00    2.3     0.00084569      -796.4725779429  4.80E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00082852      -796.4712899640  1.29E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00051748      -796.4709949417  2.95E-04
    11 Broy./Diag. 0.20E+00    2.3     0.00071041      -796.4696164484  1.38E-03
    12 Broy./Diag. 0.20E+00    2.5     0.00052095      -796.4643296946  5.29E-03
    13 Broy./Diag. 0.20E+00    2.6     0.00038104      -796.4592936033  5.04E-03
    14 Broy./Diag. 0.20E+00    2.7     0.00025936      -796.4556681635  3.63E-03
    15 Broy./Diag. 0.20E+00    2.6     0.00029484      -796.4544661557  1.20E-03
    16 Broy./Diag. 0.20E+00    2.6     0.00020723      -796.4542698983  1.96E-04
    17 Broy./Diag. 0.20E+00    2.6     0.00016470      -796.4538523163  4.18E-04
    18 Broy./Diag. 0.20E+00    2.6     0.00010666      -796.4536322585  2.20E-04
    19 Broy./Diag. 0.20E+00    2.6     0.00008414      -796.4533621440  2.70E-04
    20 Broy./Diag. 0.20E+00    2.6     0.00004353      -796.4533800195 -1.79E-05
    21 Broy./Diag. 0.20E+00    2.7     0.00004083      -796.4533984105 -1.84E-05
    22 Broy./Diag. 0.20E+00    2.6     0.00003874      -796.4535097002 -1.11E-04
    23 Broy./Diag. 0.20E+00    2.6     0.00002949      -796.4535523088 -4.26E-05
    24 Broy./Diag. 0.20E+00    2.6     0.00003050      -796.4535071736  4.51E-05
    25 Broy./Diag. 0.20E+00    2.6     0.00001216      -796.4534203384  8.68E-05
    26 Broy./Diag. 0.20E+00    2.7     0.00001077      -796.4533919948  2.83E-05
    27 Broy./Diag. 0.20E+00    2.6     0.00000382      -796.4533844731  7.52E-06
    28 Broy./Diag. 0.20E+00    2.7     0.00000408      -796.4534151735 -3.07E-05
    29 Broy./Diag. 0.20E+00    2.7     0.00000245      -796.4534385182 -2.33E-05
    30 Broy./Diag. 0.20E+00    2.6     0.00000355      -796.4534355643  2.95E-06
    31 Broy./Diag. 0.20E+00    2.6     0.00000154      -796.4534270499  8.51E-06
    32 Broy./Diag. 0.20E+00    2.3     0.00000236      -796.4534273382 -2.88E-07
    33 Broy./Diag. 0.20E+00    2.3     0.00000324      -796.4534374659 -1.01E-05
    34 Broy./Diag. 0.20E+00    2.4     0.00000430      -796.4534595017 -2.20E-05
    35 Broy./Diag. 0.20E+00    2.4     0.00000357      -796.4534758664 -1.64E-05
    36 Broy./Diag. 0.20E+00    2.4     0.00000247      -796.4534806994 -4.83E-06
    37 Broy./Diag. 0.20E+00    2.3     0.00000191      -796.4534796907  1.01E-06
    38 Broy./Diag. 0.20E+00    2.4     0.00000150      -796.4534819397 -2.25E-06
    39 Broy./Diag. 0.20E+00    2.3     0.00000110      -796.4534841875 -2.25E-06
    40 Broy./Diag. 0.20E+00    2.3     0.00000122      -796.4534869205 -2.73E-06
    41 Broy./Diag. 0.20E+00    2.4     0.00000040      -796.4534875724 -6.52E-07

  *** SCF run converged in    41 steps ***


  Electronic density on regular grids:       -264.0000001182       -0.0000001182
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000001187
  Total charge density g-space grids:          -0.0000001187

  Overlap energy of the core charge distribution:               0.00000021069370
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.16951222332301
  Hartree energy:                                             272.89934478205436
  Exchange-correlation energy:                               -125.04195095752235
  Electronic entropic energy:                                  -0.00026618489277
  Fermi energy:                                                 0.08542443604004

  Total energy:                                              -796.45348757238764

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.077803                             -0.077803
       2     Au       1         10.975941                              0.024059
       3     Au       1         10.974799                              0.025201
       4     Au       1         10.999059                              0.000941
       5     Au       1         10.985585                              0.014415
       6     Au       1         11.002740                             -0.002740
       7     Au       1         11.003383                             -0.003383
       8     Au       1         10.936256                              0.063744
       9     Au       1         11.049049                             -0.049049
      10     Au       1         10.985739                              0.014261
      11     Au       1         10.985272                              0.014728
      12     Au       1         10.964754                              0.035246
      13     Au       1         10.978002                              0.021998
      14     Au       1         10.981419                              0.018581
      15     Au       1         10.981135                              0.018865
      16     Au       1         11.073311                             -0.073311
      17     Au       1         11.004136                             -0.004136
      18     Au       1         10.924350                              0.075650
      19     Au       1         10.924581                              0.075419
      20     Au       1         10.918502                              0.081498
      21     Au       1         11.074054                             -0.074054
      22     Au       1         11.062121                             -0.062121
      23     Au       1         11.062131                             -0.062131
      24     Au       1         11.075879                             -0.075879
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.091                        -0.091
      2       Au     1      11.000         10.946                         0.054
      3       Au     1      11.000         10.946                         0.054
      4       Au     1      11.000         11.009                        -0.009
      5       Au     1      11.000         11.047                        -0.047
      6       Au     1      11.000         10.998                         0.002
      7       Au     1      11.000         10.998                         0.002
      8       Au     1      11.000         10.975                         0.025
      9       Au     1      11.000         11.024                        -0.024
     10       Au     1      11.000         10.970                         0.030
     11       Au     1      11.000         10.970                         0.030
     12       Au     1      11.000         10.999                         0.001
     13       Au     1      11.000         11.013                        -0.013
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         11.002                        -0.002
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.994                         0.006
     19       Au     1      11.000         10.994                         0.006
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.007                        -0.007
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         11.000                         0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.453481533888294


 --------  Informations at step =    26 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4534815339
  Real energy change         =        -0.0050338454
  Predicted change in energy =        -0.0049684287
  Scaling factor             =         0.3914552890
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              106.294

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1257839341
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0078365169
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0022112358
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     27
 --------------------------

  Step is scaled; Scaling factor =  0.58348

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.40401509      -796.4549094458 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.2     0.50478529      -796.2323988757  2.23E-01
     3 Broy./Diag. 0.20E+00    2.3     0.08286245      -796.4361109237 -2.04E-01
     4 Broy./Diag. 0.20E+00    2.4     0.01348246      -796.5396919248 -1.04E-01
     5 Broy./Diag. 0.20E+00    2.4     0.02182062      -796.4914823461  4.82E-02
     6 Broy./Diag. 0.20E+00    2.5     0.00688892      -796.4684042808  2.31E-02
     7 Broy./Diag. 0.20E+00    2.5     0.00388154      -796.4784625414 -1.01E-02
     8 Broy./Diag. 0.20E+00    2.4     0.00124797      -796.4739152248  4.55E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00067568      -796.4724112151  1.50E-03
    10 Broy./Diag. 0.20E+00    2.5     0.00053955      -796.4730440099 -6.33E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00054842      -796.4723969454  6.47E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00071412      -796.4691165427  3.28E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00033704      -796.4632894597  5.83E-03
    14 Broy./Diag. 0.20E+00    2.5     0.00033113      -796.4598792301  3.41E-03
    15 Broy./Diag. 0.20E+00    2.5     0.00034241      -796.4581079036  1.77E-03
    16 Broy./Diag. 0.20E+00    2.5     0.00023874      -796.4578161784  2.92E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00017723      -796.4572178700  5.98E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00011137      -796.4568855964  3.32E-04
    19 Broy./Diag. 0.20E+00    2.4     0.00009976      -796.4565211797  3.64E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00005785      -796.4564248868  9.63E-05
    21 Broy./Diag. 0.20E+00    2.4     0.00005862      -796.4564281817 -3.29E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00003000      -796.4565704053 -1.42E-04
    23 Broy./Diag. 0.20E+00    2.5     0.00003002      -796.4566565098 -8.61E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00002253      -796.4566695993 -1.31E-05
    25 Broy./Diag. 0.20E+00    2.4     0.00001366      -796.4566095363  6.01E-05
    26 Broy./Diag. 0.20E+00    2.4     0.00001173      -796.4565802684  2.93E-05
    27 Broy./Diag. 0.20E+00    2.4     0.00000387      -796.4565807689 -5.01E-07
    28 Broy./Diag. 0.20E+00    2.4     0.00000369      -796.4566222048 -4.14E-05
    29 Broy./Diag. 0.20E+00    2.4     0.00000166      -796.4566594390 -3.72E-05
    30 Broy./Diag. 0.20E+00    2.5     0.00000487      -796.4566565390  2.90E-06
    31 Broy./Diag. 0.20E+00    2.5     0.00000295      -796.4566482172  8.32E-06
    32 Broy./Diag. 0.20E+00    2.5     0.00000373      -796.4566494847 -1.27E-06
    33 Broy./Diag. 0.20E+00    2.4     0.00000492      -796.4566627998 -1.33E-05
    34 Broy./Diag. 0.20E+00    2.4     0.00000500      -796.4566883913 -2.56E-05
    35 Broy./Diag. 0.20E+00    2.4     0.00000326      -796.4567054340 -1.70E-05
    36 Broy./Diag. 0.20E+00    2.4     0.00000200      -796.4567091748 -3.74E-06
    37 Broy./Diag. 0.20E+00    2.4     0.00000122      -796.4567072916  1.88E-06
    38 Broy./Diag. 0.20E+00    2.5     0.00000120      -796.4567074543 -1.63E-07
    39 Broy./Diag. 0.20E+00    2.4     0.00000077      -796.4567085360 -1.08E-06

  *** SCF run converged in    39 steps ***


  Electronic density on regular grids:       -263.9999999704        0.0000000296
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000292
  Total charge density g-space grids:           0.0000000292

  Overlap energy of the core charge distribution:               0.00000021596809
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.21465246328398
  Hartree energy:                                             272.85280048091857
  Exchange-correlation energy:                               -125.04373518843929
  Electronic entropic energy:                                  -0.00029886217736
  Fermi energy:                                                 0.08586137433648

  Total energy:                                              -796.45670853604145

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.077502                             -0.077502
       2     Au       1         10.967292                              0.032708
       3     Au       1         10.964445                              0.035555
       4     Au       1         11.004904                             -0.004904
       5     Au       1         10.975012                              0.024988
       6     Au       1         11.003016                             -0.003016
       7     Au       1         11.003623                             -0.003623
       8     Au       1         10.959017                              0.040983
       9     Au       1         11.046179                             -0.046179
      10     Au       1         10.982558                              0.017442
      11     Au       1         10.981774                              0.018226
      12     Au       1         10.964887                              0.035113
      13     Au       1         10.977835                              0.022165
      14     Au       1         10.987689                              0.012311
      15     Au       1         10.987184                              0.012816
      16     Au       1         11.077313                             -0.077313
      17     Au       1         11.002666                             -0.002666
      18     Au       1         10.920799                              0.079201
      19     Au       1         10.921171                              0.078829
      20     Au       1         10.920580                              0.079420
      21     Au       1         11.075589                             -0.075589
      22     Au       1         11.061754                             -0.061754
      23     Au       1         11.061777                             -0.061777
      24     Au       1         11.075434                             -0.075434
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.079                        -0.079
      2       Au     1      11.000         10.949                         0.051
      3       Au     1      11.000         10.949                         0.051
      4       Au     1      11.000         11.013                        -0.013
      5       Au     1      11.000         11.042                        -0.042
      6       Au     1      11.000         10.997                         0.003
      7       Au     1      11.000         10.997                         0.003
      8       Au     1      11.000         10.978                         0.022
      9       Au     1      11.000         11.027                        -0.027
     10       Au     1      11.000         10.967                         0.033
     11       Au     1      11.000         10.967                         0.033
     12       Au     1      11.000         11.002                        -0.002
     13       Au     1      11.000         11.012                        -0.012
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         11.003                        -0.003
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.994                         0.006
     19       Au     1      11.000         10.994                         0.006
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.007                        -0.007
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         11.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.456705706380149


 --------  Informations at step =    27 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4567057064
  Real energy change         =        -0.0032241725
  Predicted change in energy =        -0.0030670977
  Scaling factor             =         0.5834849021
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               99.581

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1225548445
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0054561698
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0014391693
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     28
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.39056660      -796.4561647514 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.48731013      -796.2445039637  2.12E-01
     3 Broy./Diag. 0.20E+00    2.3     0.08492835      -796.4607443872 -2.16E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01438709      -796.5253820724 -6.46E-02
     5 Broy./Diag. 0.20E+00    2.3     0.02268261      -796.4860328832  3.93E-02
     6 Broy./Diag. 0.20E+00    2.3     0.00589597      -796.4696704322  1.64E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00345768      -796.4790583453 -9.39E-03
     8 Broy./Diag. 0.20E+00    2.3     0.00149913      -796.4748824328  4.18E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00074379      -796.4729184149  1.96E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00052291      -796.4736324010 -7.14E-04
    11 Broy./Diag. 0.20E+00    2.3     0.00048648      -796.4730275049  6.05E-04
    12 Broy./Diag. 0.20E+00    2.3     0.00077158      -796.4700306201  3.00E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00030217      -796.4645815890  5.45E-03
    14 Broy./Diag. 0.20E+00    2.3     0.00033322      -796.4618928429  2.69E-03
    15 Broy./Diag. 0.20E+00    2.3     0.00031619      -796.4599857574  1.91E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00020103      -796.4595199811  4.66E-04
    17 Broy./Diag. 0.20E+00    2.3     0.00015740      -796.4588706133  6.49E-04
    18 Broy./Diag. 0.20E+00    2.3     0.00009216      -796.4585237144  3.47E-04
    19 Broy./Diag. 0.20E+00    2.3     0.00008759      -796.4582726395  2.51E-04
    20 Broy./Diag. 0.20E+00    2.3     0.00004615      -796.4582408398  3.18E-05
    21 Broy./Diag. 0.20E+00    2.5     0.00005232      -796.4582606541 -1.98E-05
    22 Broy./Diag. 0.20E+00    2.6     0.00002502      -796.4583876282 -1.27E-04
    23 Broy./Diag. 0.20E+00    2.7     0.00002552      -796.4584467825 -5.92E-05
    24 Broy./Diag. 0.20E+00    2.6     0.00002022      -796.4584562181 -9.44E-06
    25 Broy./Diag. 0.20E+00    2.6     0.00001098      -796.4584156832  4.05E-05
    26 Broy./Diag. 0.20E+00    2.4     0.00001147      -796.4583982973  1.74E-05
    27 Broy./Diag. 0.20E+00    2.3     0.00000380      -796.4584034967 -5.20E-06
    28 Broy./Diag. 0.20E+00    2.4     0.00000329      -796.4584335243 -3.00E-05
    29 Broy./Diag. 0.20E+00    2.3     0.00000119      -796.4584572386 -2.37E-05
    30 Broy./Diag. 0.20E+00    2.3     0.00000348      -796.4584513083  5.93E-06
    31 Broy./Diag. 0.20E+00    2.4     0.00000222      -796.4584434060  7.90E-06
    32 Broy./Diag. 0.20E+00    2.3     0.00000273      -796.4584468277 -3.42E-06
    33 Broy./Diag. 0.20E+00    2.3     0.00000431      -796.4584592622 -1.24E-05
    34 Broy./Diag. 0.20E+00    2.4     0.00000419      -796.4584796310 -2.04E-05
    35 Broy./Diag. 0.20E+00    2.3     0.00000238      -796.4584911592 -1.15E-05
    36 Broy./Diag. 0.20E+00    2.5     0.00000175      -796.4584929110 -1.75E-06
    37 Broy./Diag. 0.20E+00    2.6     0.00000112      -796.4584919532  9.58E-07
    38 Broy./Diag. 0.20E+00    2.6     0.00000092      -796.4584930018 -1.05E-06

  *** SCF run converged in    38 steps ***


  Electronic density on regular grids:       -263.9999999650        0.0000000350
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000345
  Total charge density g-space grids:           0.0000000345

  Overlap energy of the core charge distribution:               0.00000023626348
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.25903853090398
  Hartree energy:                                             272.80687519591174
  Exchange-correlation energy:                               -125.04398110240304
  Electronic entropic energy:                                  -0.00029821690354
  Fermi energy:                                                 0.08588589905255

  Total energy:                                              -796.45849300181158

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.077341                             -0.077341
       2     Au       1         10.961832                              0.038168
       3     Au       1         10.954989                              0.045011
       4     Au       1         11.010730                             -0.010730
       5     Au       1         10.963172                              0.036828
       6     Au       1         11.003393                             -0.003393
       7     Au       1         11.003033                             -0.003033
       8     Au       1         10.979676                              0.020324
       9     Au       1         11.041647                             -0.041647
      10     Au       1         10.979393                              0.020607
      11     Au       1         10.977815                              0.022185
      12     Au       1         10.966107                              0.033893
      13     Au       1         10.978591                              0.021409
      14     Au       1         10.994967                              0.005033
      15     Au       1         10.993898                              0.006102
      16     Au       1         11.081106                             -0.081106
      17     Au       1         11.000793                             -0.000793
      18     Au       1         10.917166                              0.082834
      19     Au       1         10.917843                              0.082157
      20     Au       1         10.922436                              0.077564
      21     Au       1         11.076991                             -0.076991
      22     Au       1         11.061243                             -0.061243
      23     Au       1         11.061297                             -0.061297
      24     Au       1         11.074542                             -0.074542
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.070                        -0.070
      2       Au     1      11.000         10.953                         0.047
      3       Au     1      11.000         10.953                         0.047
      4       Au     1      11.000         11.017                        -0.017
      5       Au     1      11.000         11.035                        -0.035
      6       Au     1      11.000         10.994                         0.006
      7       Au     1      11.000         10.995                         0.005
      8       Au     1      11.000         10.982                         0.018
      9       Au     1      11.000         11.031                        -0.031
     10       Au     1      11.000         10.964                         0.036
     11       Au     1      11.000         10.964                         0.036
     12       Au     1      11.000         11.006                        -0.006
     13       Au     1      11.000         11.012                        -0.012
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         10.993                         0.007
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.008                        -0.008
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         11.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.458492077220171


 --------  Informations at step =    28 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4584920772
  Real energy change         =        -0.0017863708
  Predicted change in energy =        -0.0013358502
  Scaling factor             =         0.5834849021
  Step size                  =         0.4661855636
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               95.605

  Convergence check :
  Max. step size             =         0.4661855636
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1249429809
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0053734631
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0014600406
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     29
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.27404062      -796.4560242393 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.30388971      -796.4073424790  4.87E-02
     3 Broy./Diag. 0.20E+00    2.2     0.04932598      -796.4437148285 -3.64E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00979134      -796.4736658876 -3.00E-02
     5 Broy./Diag. 0.20E+00    2.3     0.00995649      -796.4604946422  1.32E-02
     6 Broy./Diag. 0.20E+00    2.3     0.00423598      -796.4654670808 -4.97E-03
     7 Broy./Diag. 0.20E+00    2.3     0.00100801      -796.4744742264 -9.01E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00039002      -796.4721237116  2.35E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00041666      -796.4710981580  1.03E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00035245      -796.4698068299  1.29E-03
    11 Broy./Diag. 0.20E+00    2.3     0.00039458      -796.4681661114  1.64E-03
    12 Broy./Diag. 0.20E+00    2.3     0.00040920      -796.4652818360  2.88E-03
    13 Broy./Diag. 0.20E+00    2.3     0.00024714      -796.4634064474  1.88E-03
    14 Broy./Diag. 0.20E+00    2.3     0.00018303      -796.4619918714  1.41E-03
    15 Broy./Diag. 0.20E+00    2.5     0.00017761      -796.4610253065  9.67E-04
    16 Broy./Diag. 0.20E+00    2.6     0.00010155      -796.4603531437  6.72E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00005116      -796.4600457323  3.07E-04
    18 Broy./Diag. 0.20E+00    2.3     0.00002622      -796.4600576884 -1.20E-05
    19 Broy./Diag. 0.20E+00    2.3     0.00002856      -796.4600370993  2.06E-05
    20 Broy./Diag. 0.20E+00    2.3     0.00002516      -796.4601092070 -7.21E-05
    21 Broy./Diag. 0.20E+00    2.3     0.00002068      -796.4601137668 -4.56E-06
    22 Broy./Diag. 0.20E+00    2.3     0.00001221      -796.4601235981 -9.83E-06
    23 Broy./Diag. 0.20E+00    2.3     0.00001125      -796.4601180328  5.57E-06
    24 Broy./Diag. 0.20E+00    2.3     0.00001503      -796.4601129899  5.04E-06
    25 Broy./Diag. 0.20E+00    2.3     0.00000565      -796.4601057655  7.22E-06
    26 Broy./Diag. 0.20E+00    2.4     0.00000399      -796.4601132257 -7.46E-06
    27 Broy./Diag. 0.20E+00    2.3     0.00000147      -796.4601165016 -3.28E-06
    28 Broy./Diag. 0.20E+00    2.3     0.00000173      -796.4601163742  1.27E-07
    29 Broy./Diag. 0.20E+00    2.3     0.00000094      -796.4601182859 -1.91E-06

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -263.9999981159        0.0000018841
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000018837
  Total charge density g-space grids:           0.0000018837

  Overlap energy of the core charge distribution:               0.00000024802749
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.27989433975387
  Hartree energy:                                             272.77743452021133
  Exchange-correlation energy:                               -125.03704683948057
  Electronic entropic energy:                                  -0.00027290628485
  Fermi energy:                                                 0.08579020014145

  Total energy:                                              -796.46011828591588

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.075663                             -0.075663
       2     Au       1         10.961896                              0.038104
       3     Au       1         10.947978                              0.052022
       4     Au       1         11.013328                             -0.013328
       5     Au       1         10.953986                              0.046014
       6     Au       1         11.006115                             -0.006115
       7     Au       1         11.002867                             -0.002867
       8     Au       1         10.992183                              0.007817
       9     Au       1         11.037014                             -0.037014
      10     Au       1         10.976996                              0.023004
      11     Au       1         10.973929                              0.026071
      12     Au       1         10.968138                              0.031862
      13     Au       1         10.979406                              0.020594
      14     Au       1         11.001551                             -0.001551
      15     Au       1         10.999270                              0.000730
      16     Au       1         11.084106                             -0.084106
      17     Au       1         10.999037                              0.000963
      18     Au       1         10.914256                              0.085744
      19     Au       1         10.915467                              0.084533
      20     Au       1         10.923623                              0.076377
      21     Au       1         11.077958                             -0.077958
      22     Au       1         11.060769                             -0.060769
      23     Au       1         11.060886                             -0.060886
      24     Au       1         11.073576                             -0.073576
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.065                        -0.065
      2       Au     1      11.000         10.955                         0.045
      3       Au     1      11.000         10.955                         0.045
      4       Au     1      11.000         11.020                        -0.020
      5       Au     1      11.000         11.029                        -0.029
      6       Au     1      11.000         10.991                         0.009
      7       Au     1      11.000         10.992                         0.008
      8       Au     1      11.000         10.988                         0.012
      9       Au     1      11.000         11.035                        -0.035
     10       Au     1      11.000         10.962                         0.038
     11       Au     1      11.000         10.962                         0.038
     12       Au     1      11.000         11.010                        -0.010
     13       Au     1      11.000         11.011                        -0.011
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.005                        -0.005
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         10.993                         0.007
     20       Au     1      11.000         10.994                         0.006
     21       Au     1      11.000         11.009                        -0.009
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.460146142191888


 --------  Informations at step =    29 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4601461422
  Real energy change         =        -0.0016540650
  Predicted change in energy =        -0.0009094364
  Scaling factor             =         0.5834849021
  Step size                  =         0.4033474967
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               72.605

  Convergence check :
  Max. step size             =         0.4033474967
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1041954163
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0068250951
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0019019282
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     30
 --------------------------

  Step is scaled; Scaling factor =  0.11507

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.25004136      -796.4568558515 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.26000468      -796.4467201680  1.01E-02
     3 Broy./Diag. 0.20E+00    2.2     0.04142307      -796.4343213918  1.24E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00872255      -796.4675454131 -3.32E-02
     5 Broy./Diag. 0.20E+00    2.3     0.00648870      -796.4600609925  7.48E-03
     6 Broy./Diag. 0.20E+00    2.3     0.00225689      -796.4700888449 -1.00E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00053577      -796.4774380250 -7.35E-03
     8 Broy./Diag. 0.20E+00    2.3     0.00036522      -796.4745718766  2.87E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00036343      -796.4726658805  1.91E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00034041      -796.4709135482  1.75E-03
    11 Broy./Diag. 0.20E+00    2.3     0.00065954      -796.4692946295  1.62E-03
    12 Broy./Diag. 0.20E+00    2.3     0.00020567      -796.4665114824  2.78E-03
    13 Broy./Diag. 0.20E+00    2.3     0.00029975      -796.4658482185  6.63E-04
    14 Broy./Diag. 0.20E+00    2.3     0.00015018      -796.4640267636  1.82E-03
    15 Broy./Diag. 0.20E+00    2.3     0.00010768      -796.4630821677  9.45E-04
    16 Broy./Diag. 0.20E+00    2.3     0.00004577      -796.4624351541  6.47E-04
    17 Broy./Diag. 0.20E+00    2.3     0.00005216      -796.4623463065  8.88E-05
    18 Broy./Diag. 0.20E+00    2.3     0.00002416      -796.4623395113  6.80E-06
    19 Broy./Diag. 0.20E+00    2.3     0.00002072      -796.4623774018 -3.79E-05
    20 Broy./Diag. 0.20E+00    2.3     0.00002290      -796.4623495222  2.79E-05
    21 Broy./Diag. 0.20E+00    2.6     0.00000857      -796.4623252622  2.43E-05
    22 Broy./Diag. 0.20E+00    2.6     0.00001267      -796.4622884539  3.68E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00000894      -796.4623438946 -5.54E-05
    24 Broy./Diag. 0.20E+00    2.5     0.00000812      -796.4624048495 -6.10E-05
    25 Broy./Diag. 0.20E+00    2.6     0.00000542      -796.4624811999 -7.64E-05
    26 Broy./Diag. 0.20E+00    2.6     0.00000402      -796.4625035855 -2.24E-05
    27 Broy./Diag. 0.20E+00    2.3     0.00000371      -796.4625109833 -7.40E-06
    28 Broy./Diag. 0.20E+00    2.3     0.00000389      -796.4625208782 -9.89E-06
    29 Broy./Diag. 0.20E+00    2.3     0.00000397      -796.4625398090 -1.89E-05
    30 Broy./Diag. 0.20E+00    2.3     0.00000158      -796.4625472837 -7.47E-06
    31 Broy./Diag. 0.20E+00    2.3     0.00000345      -796.4625545519 -7.27E-06
    32 Broy./Diag. 0.20E+00    2.4     0.00000367      -796.4625561052 -1.55E-06
    33 Broy./Diag. 0.20E+00    2.3     0.00000405      -796.4625592090 -3.10E-06
    34 Broy./Diag. 0.20E+00    2.3     0.00000150      -796.4625623185 -3.11E-06
    35 Broy./Diag. 0.20E+00    2.4     0.00000060      -796.4625634334 -1.11E-06

  *** SCF run converged in    35 steps ***


  Electronic density on regular grids:       -263.9999995197        0.0000004803
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000004798
  Total charge density g-space grids:           0.0000004798

  Overlap energy of the core charge distribution:               0.00000026537301
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.29410322268137
  Hartree energy:                                             272.75127326647709
  Exchange-correlation energy:                               -125.02756690336760
  Electronic entropic energy:                                  -0.00024563901140
  Fermi energy:                                                 0.08546963763129

  Total energy:                                              -796.46256343342873

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.073775                             -0.073775
       2     Au       1         10.964956                              0.035044
       3     Au       1         10.941289                              0.058711
       4     Au       1         11.013184                             -0.013184
       5     Au       1         10.946229                              0.053771
       6     Au       1         11.010590                             -0.010590
       7     Au       1         11.001590                             -0.001590
       8     Au       1         11.003600                             -0.003600
       9     Au       1         11.030071                             -0.030071
      10     Au       1         10.974733                              0.025267
      11     Au       1         10.969521                              0.030479
      12     Au       1         10.971253                              0.028747
      13     Au       1         10.980875                              0.019125
      14     Au       1         11.009067                             -0.009067
      15     Au       1         11.004712                             -0.004712
      16     Au       1         11.086809                             -0.086809
      17     Au       1         10.997127                              0.002873
      18     Au       1         10.911224                              0.088776
      19     Au       1         10.913074                              0.086926
      20     Au       1         10.924396                              0.075604
      21     Au       1         11.078723                             -0.078723
      22     Au       1         11.060236                             -0.060236
      23     Au       1         11.060428                             -0.060428
      24     Au       1         11.072536                             -0.072536
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.060                        -0.060
      2       Au     1      11.000         10.957                         0.043
      3       Au     1      11.000         10.957                         0.043
      4       Au     1      11.000         11.022                        -0.022
      5       Au     1      11.000         11.023                        -0.023
      6       Au     1      11.000         10.985                         0.015
      7       Au     1      11.000         10.989                         0.011
      8       Au     1      11.000         10.995                         0.005
      9       Au     1      11.000         11.040                        -0.040
     10       Au     1      11.000         10.959                         0.041
     11       Au     1      11.000         10.961                         0.039
     12       Au     1      11.000         11.014                        -0.014
     13       Au     1      11.000         11.011                        -0.011
     14       Au     1      11.000         11.006                        -0.006
     15       Au     1      11.000         11.005                        -0.005
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         10.993                         0.007
     20       Au     1      11.000         10.994                         0.006
     21       Au     1      11.000         11.009                        -0.009
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.462563253190524


 --------  Informations at step =    30 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4625632532
  Real energy change         =        -0.0024171110
  Predicted change in energy =        -0.0021685686
  Scaling factor             =         0.1150711510
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               87.015

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1183087752
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0092066494
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0026685775
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     31
 --------------------------

  Step is scaled; Scaling factor =  0.00662

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.63943554      -796.4526891792 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.63171162      -796.5423051522 -8.96E-02
     3 Broy./Diag. 0.20E+00    2.2     0.31495159      -796.5436847991 -1.38E-03
     4 Broy./Diag. 0.20E+00    2.2     0.02168523      -796.8278772627 -2.84E-01
     5 Broy./Diag. 0.20E+00    2.3     0.01729714      -796.6556566208  1.72E-01
     6 Broy./Diag. 0.20E+00    2.3     0.00458239      -796.4976312316  1.58E-01
     7 Broy./Diag. 0.20E+00    2.3     0.00993650      -796.4617564046  3.59E-02
     8 Broy./Diag. 0.20E+00    2.3     0.00235831      -796.4641205071 -2.36E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00039816      -796.4732774345 -9.16E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00078480      -796.4801112091 -6.83E-03
    11 Broy./Diag. 0.20E+00    2.3     0.00046767      -796.4835509876 -3.44E-03
    12 Broy./Diag. 0.20E+00    2.3     0.00055499      -796.4811135825  2.44E-03
    13 Broy./Diag. 0.20E+00    2.3     0.00032861      -796.4813859087 -2.72E-04
    14 Broy./Diag. 0.20E+00    2.3     0.00033267      -796.4834324701 -2.05E-03
    15 Broy./Diag. 0.20E+00    2.3     0.00007172      -796.4883869883 -4.95E-03
    16 Broy./Diag. 0.20E+00    2.3     0.00015514      -796.4903391736 -1.95E-03
    17 Broy./Diag. 0.20E+00    2.3     0.00017573      -796.4913334421 -9.94E-04
    18 Broy./Diag. 0.20E+00    2.3     0.00019689      -796.4908107452  5.23E-04
    19 Broy./Diag. 0.20E+00    2.3     0.00016048      -796.4907700293  4.07E-05
    20 Broy./Diag. 0.20E+00    2.3     0.00011655      -796.4909683261 -1.98E-04
    21 Broy./Diag. 0.20E+00    2.3     0.00015551      -796.4915656508 -5.97E-04
    22 Broy./Diag. 0.20E+00    2.3     0.00005680      -796.4919174437 -3.52E-04
    23 Broy./Diag. 0.20E+00    2.3     0.00006569      -796.4918194527  9.80E-05
    24 Broy./Diag. 0.20E+00    2.3     0.00001149      -796.4915523161  2.67E-04
    25 Broy./Diag. 0.20E+00    2.3     0.00001256      -796.4914575905  9.47E-05
    26 Broy./Diag. 0.20E+00    2.3     0.00000494      -796.4914305831  2.70E-05
    27 Broy./Diag. 0.20E+00    2.3     0.00000293      -796.4914862882 -5.57E-05
    28 Broy./Diag. 0.20E+00    2.3     0.00000303      -796.4915116649 -2.54E-05
    29 Broy./Diag. 0.20E+00    2.3     0.00000333      -796.4914938217  1.78E-05
    30 Broy./Diag. 0.20E+00    2.3     0.00000874      -796.4914624345  3.14E-05
    31 Broy./Diag. 0.20E+00    2.3     0.00000554      -796.4914377442  2.47E-05
    32 Broy./Diag. 0.20E+00    2.6     0.00000364      -796.4914430731 -5.33E-06
    33 Broy./Diag. 0.20E+00    2.6     0.00000143      -796.4914556627 -1.26E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000132      -796.4914573216 -1.66E-06
    35 Broy./Diag. 0.20E+00    2.6     0.00000114      -796.4914510074  6.31E-06
    36 Broy./Diag. 0.20E+00    2.6     0.00000072      -796.4914436659  7.34E-06

  *** SCF run converged in    36 steps ***


  Electronic density on regular grids:       -263.9999998551        0.0000001449
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001445
  Total charge density g-space grids:           0.0000001445

  Overlap energy of the core charge distribution:               0.00000021878594
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.04741063308984
  Hartree energy:                                             272.90965928437845
  Exchange-correlation energy:                               -124.96819843215734
  Electronic entropic energy:                                  -0.00018772326432
  Fermi energy:                                                 0.08437952355679

  Total energy:                                              -796.49144366593976

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.059610                             -0.059610
       2     Au       1         11.009762                             -0.009762
       3     Au       1         10.939133                              0.060867
       4     Au       1         11.025184                             -0.025184
       5     Au       1         10.943525                              0.056475
       6     Au       1         11.017760                             -0.017760
       7     Au       1         10.989077                              0.010923
       8     Au       1         10.981628                              0.018372
       9     Au       1         11.041784                             -0.041784
      10     Au       1         10.971318                              0.028682
      11     Au       1         10.940933                              0.059067
      12     Au       1         10.971238                              0.028762
      13     Au       1         10.991165                              0.008835
      14     Au       1         11.014832                             -0.014832
      15     Au       1         10.995481                              0.004519
      16     Au       1         11.086970                             -0.086970
      17     Au       1         10.997138                              0.002862
      18     Au       1         10.909663                              0.090337
      19     Au       1         10.918961                              0.081039
      20     Au       1         10.924539                              0.075461
      21     Au       1         11.077719                             -0.077719
      22     Au       1         11.060132                             -0.060132
      23     Au       1         11.060969                             -0.060969
      24     Au       1         11.071479                             -0.071479
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.062                        -0.062
      2       Au     1      11.000         10.970                         0.030
      3       Au     1      11.000         10.957                         0.043
      4       Au     1      11.000         11.023                        -0.023
      5       Au     1      11.000         11.015                        -0.015
      6       Au     1      11.000         10.977                         0.023
      7       Au     1      11.000         10.996                         0.004
      8       Au     1      11.000         10.990                         0.010
      9       Au     1      11.000         11.036                        -0.036
     10       Au     1      11.000         10.959                         0.041
     11       Au     1      11.000         10.971                         0.029
     12       Au     1      11.000         11.009                        -0.009
     13       Au     1      11.000         11.010                        -0.010
     14       Au     1      11.000         11.008                        -0.008
     15       Au     1      11.000         11.003                        -0.003
     16       Au     1      11.000         11.014                        -0.014
     17       Au     1      11.000         11.008                        -0.008
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         10.994                         0.006
     20       Au     1      11.000         10.994                         0.006
     21       Au     1      11.000         11.008                        -0.008
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.491443086711001


 --------  Informations at step =    31 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4914430867
  Real energy change         =        -0.0288798335
  Predicted change in energy =        -0.1014768282
  Scaling factor             =         0.0066201043
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               89.346

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1363701196
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0171364822
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0050356336
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     32
 --------------------------

  Step is scaled; Scaling factor =  0.00308

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.13879623      -796.4952655331 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.15618613      -797.0686984339 -5.73E-01
     3 Broy./Diag. 0.20E+00    2.2     0.06419531      -796.7888330079  2.80E-01
     4 Broy./Diag. 0.20E+00    2.3     0.03417093      -796.6540066794  1.35E-01
     5 Broy./Diag. 0.20E+00    2.3     0.00922544      -796.4921083459  1.62E-01
     6 Broy./Diag. 0.20E+00    2.4     0.00450507      -796.4673993523  2.47E-02
     7 Broy./Diag. 0.20E+00    2.3     0.00270106      -796.4747168459 -7.32E-03
     8 Broy./Diag. 0.20E+00    2.3     0.00064919      -796.4887733863 -1.41E-02
     9 Broy./Diag. 0.20E+00    2.4     0.00060099      -796.4931994897 -4.43E-03
    10 Broy./Diag. 0.20E+00    2.3     0.00072633      -796.4930804241  1.19E-04
    11 Broy./Diag. 0.20E+00    2.3     0.00029318      -796.4893262249  3.75E-03
    12 Broy./Diag. 0.20E+00    2.3     0.00031691      -796.4862264661  3.10E-03
    13 Broy./Diag. 0.20E+00    2.3     0.00056522      -796.4848073659  1.42E-03
    14 Broy./Diag. 0.20E+00    2.3     0.00064827      -796.4843235241  4.84E-04
    15 Broy./Diag. 0.20E+00    2.3     0.00019687      -796.4833746936  9.49E-04
    16 Broy./Diag. 0.20E+00    2.3     0.00017101      -796.4829599970  4.15E-04
    17 Broy./Diag. 0.20E+00    2.3     0.00007884      -796.4817505136  1.21E-03
    18 Broy./Diag. 0.20E+00    2.3     0.00006078      -796.4810557569  6.95E-04
    19 Broy./Diag. 0.20E+00    2.3     0.00002055      -796.4806229697  4.33E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00002088      -796.4806984874 -7.55E-05
    21 Broy./Diag. 0.20E+00    2.3     0.00003486      -796.4809254978 -2.27E-04
    22 Broy./Diag. 0.20E+00    2.3     0.00001602      -796.4810528041 -1.27E-04
    23 Broy./Diag. 0.20E+00    2.3     0.00002314      -796.4810365310  1.63E-05
    24 Broy./Diag. 0.20E+00    2.3     0.00001729      -796.4810414018 -4.87E-06
    25 Broy./Diag. 0.20E+00    2.3     0.00001272      -796.4810420514 -6.50E-07
    26 Broy./Diag. 0.20E+00    2.3     0.00001123      -796.4810774975 -3.54E-05
    27 Broy./Diag. 0.20E+00    2.3     0.00000735      -796.4811151304 -3.76E-05
    28 Broy./Diag. 0.20E+00    2.3     0.00000463      -796.4811316063 -1.65E-05
    29 Broy./Diag. 0.20E+00    2.3     0.00000282      -796.4811337329 -2.13E-06
    30 Broy./Diag. 0.20E+00    2.3     0.00000143      -796.4811352953 -1.56E-06
    31 Broy./Diag. 0.20E+00    2.3     0.00000054      -796.4811329940  2.30E-06

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -264.0000000599       -0.0000000599
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000603
  Total charge density g-space grids:          -0.0000000603

  Overlap energy of the core charge distribution:               0.00000307134042
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.09575164728005
  Hartree energy:                                             272.94668730618690
  Exchange-correlation energy:                               -125.04322246675132
  Electronic entropic energy:                                  -0.00022490491423
  Fermi energy:                                                 0.08319924329100

  Total energy:                                              -796.48113299400018

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.088223                             -0.088223
       2     Au       1         11.002266                             -0.002266
       3     Au       1         10.926666                              0.073334
       4     Au       1         11.020321                             -0.020321
       5     Au       1         10.938681                              0.061319
       6     Au       1         10.994380                              0.005620
       7     Au       1         10.974435                              0.025565
       8     Au       1         11.013373                             -0.013373
       9     Au       1         11.042396                             -0.042396
      10     Au       1         10.972944                              0.027056
      11     Au       1         10.918531                              0.081469
      12     Au       1         10.975425                              0.024575
      13     Au       1         11.002896                             -0.002896
      14     Au       1         11.031785                             -0.031785
      15     Au       1         10.999502                              0.000498
      16     Au       1         11.085526                             -0.085526
      17     Au       1         10.999416                              0.000584
      18     Au       1         10.902095                              0.097905
      19     Au       1         10.919528                              0.080472
      20     Au       1         10.923111                              0.076889
      21     Au       1         11.073724                             -0.073724
      22     Au       1         11.061809                             -0.061809
      23     Au       1         11.061769                             -0.061769
      24     Au       1         11.071195                             -0.071195
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.074                        -0.074
      2       Au     1      11.000         10.959                         0.041
      3       Au     1      11.000         10.976                         0.024
      4       Au     1      11.000         11.016                        -0.016
      5       Au     1      11.000         10.990                         0.010
      6       Au     1      11.000         10.986                         0.014
      7       Au     1      11.000         10.991                         0.009
      8       Au     1      11.000         10.979                         0.021
      9       Au     1      11.000         11.045                        -0.045
     10       Au     1      11.000         10.963                         0.037
     11       Au     1      11.000         10.994                         0.006
     12       Au     1      11.000         11.006                        -0.006
     13       Au     1      11.000         11.009                        -0.009
     14       Au     1      11.000         11.007                        -0.007
     15       Au     1      11.000         10.999                         0.001
     16       Au     1      11.000         11.006                        -0.006
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.995                         0.005
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.992                         0.008
     21       Au     1      11.000         11.005                        -0.005
     22       Au     1      11.000         11.000                         0.000
     23       Au     1      11.000         11.004                        -0.004
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.481139849361966


 --------  Informations at step =    32 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4811398494
  Real energy change         =         0.0103032373
  Predicted change in energy =        -0.1184754388
  Scaling factor             =         0.0030849492
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =               76.389

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1476697336
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0812074606
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0198394300
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     33
 --------------------------

  Step is scaled; Scaling factor =  0.01225

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.29406637      -796.4870533359 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.35025269      -796.3669623062  1.20E-01
     3 Broy./Diag. 0.20E+00    2.2     0.20046574      -796.7176963492 -3.51E-01
     4 Broy./Diag. 0.20E+00    2.3     0.00888114      -796.6462386199  7.15E-02
     5 Broy./Diag. 0.20E+00    2.6     0.00574033      -796.5577081069  8.85E-02
     6 Broy./Diag. 0.20E+00    2.6     0.00250423      -796.4803404303  7.74E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00152083      -796.4694200260  1.09E-02
     8 Broy./Diag. 0.20E+00    2.3     0.00117163      -796.4716365471 -2.22E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00067440      -796.4808110077 -9.17E-03
    10 Broy./Diag. 0.20E+00    2.3     0.00063196      -796.4841119680 -3.30E-03
    11 Broy./Diag. 0.20E+00    2.3     0.00049594      -796.4848687031 -7.57E-04
    12 Broy./Diag. 0.20E+00    2.3     0.00033805      -796.4831198883  1.75E-03
    13 Broy./Diag. 0.20E+00    2.3     0.00021030      -796.4828987656  2.21E-04
    14 Broy./Diag. 0.20E+00    2.3     0.00015450      -796.4844479791 -1.55E-03
    15 Broy./Diag. 0.20E+00    2.3     0.00012018      -796.4873875446 -2.94E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00020694      -796.4890575792 -1.67E-03
    17 Broy./Diag. 0.20E+00    2.3     0.00015634      -796.4901421997 -1.08E-03
    18 Broy./Diag. 0.20E+00    2.4     0.00015810      -796.4899031950  2.39E-04
    19 Broy./Diag. 0.20E+00    2.3     0.00016840      -796.4896008301  3.02E-04
    20 Broy./Diag. 0.20E+00    2.3     0.00007348      -796.4896086220 -7.79E-06
    21 Broy./Diag. 0.20E+00    2.6     0.00008188      -796.4900399823 -4.31E-04
    22 Broy./Diag. 0.20E+00    2.6     0.00004603      -796.4902797370 -2.40E-04
    23 Broy./Diag. 0.20E+00    2.6     0.00004416      -796.4902367405  4.30E-05
    24 Broy./Diag. 0.20E+00    2.6     0.00001849      -796.4900771476  1.60E-04
    25 Broy./Diag. 0.20E+00    2.4     0.00001336      -796.4899891425  8.80E-05
    26 Broy./Diag. 0.20E+00    2.4     0.00000635      -796.4900152476 -2.61E-05
    27 Broy./Diag. 0.20E+00    2.3     0.00000357      -796.4900842843 -6.90E-05
    28 Broy./Diag. 0.20E+00    2.3     0.00000590      -796.4900851934 -9.09E-07
    29 Broy./Diag. 0.20E+00    2.4     0.00000340      -796.4900218964  6.33E-05
    30 Broy./Diag. 0.20E+00    2.3     0.00000428      -796.4899615641  6.03E-05
    31 Broy./Diag. 0.20E+00    2.3     0.00000353      -796.4899203766  4.12E-05
    32 Broy./Diag. 0.20E+00    2.7     0.00000382      -796.4899248343 -4.46E-06
    33 Broy./Diag. 0.20E+00    2.6     0.00000344      -796.4899400944 -1.53E-05
    34 Broy./Diag. 0.20E+00    2.6     0.00000417      -796.4899286246  1.15E-05
    35 Broy./Diag. 0.20E+00    2.6     0.00000326      -796.4899010641  2.76E-05
    36 Broy./Diag. 0.20E+00    2.6     0.00000333      -796.4898772373  2.38E-05
    37 Broy./Diag. 0.20E+00    2.6     0.00000198      -796.4898711027  6.13E-06
    38 Broy./Diag. 0.20E+00    2.3     0.00000171      -796.4898823616 -1.13E-05
    39 Broy./Diag. 0.20E+00    2.3     0.00000061      -796.4898943677 -1.20E-05

  *** SCF run converged in    39 steps ***


  Electronic density on regular grids:       -263.9999998306        0.0000001694
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001690
  Total charge density g-space grids:           0.0000001690

  Overlap energy of the core charge distribution:               0.00000189022445
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    444.00900617664246
  Hartree energy:                                             273.01879220464281
  Exchange-correlation energy:                               -125.03730685285601
  Electronic entropic energy:                                  -0.00026013975990
  Fermi energy:                                                 0.08354930474106

  Total energy:                                              -796.48989436772194

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.081519                             -0.081519
       2     Au       1         11.014913                             -0.014913
       3     Au       1         10.935343                              0.064657
       4     Au       1         11.021049                             -0.021049
       5     Au       1         10.936829                              0.063171
       6     Au       1         10.986170                              0.013830
       7     Au       1         10.982033                              0.017967
       8     Au       1         11.001443                             -0.001443
       9     Au       1         11.051880                             -0.051880
      10     Au       1         10.978265                              0.021735
      11     Au       1         10.909019                              0.090981
      12     Au       1         10.964415                              0.035585
      13     Au       1         11.007027                             -0.007027
      14     Au       1         11.031081                             -0.031081
      15     Au       1         10.995604                              0.004396
      16     Au       1         11.083554                             -0.083554
      17     Au       1         11.000169                             -0.000169
      18     Au       1         10.901844                              0.098156
      19     Au       1         10.924939                              0.075061
      20     Au       1         10.923051                              0.076949
      21     Au       1         11.072491                             -0.072491
      22     Au       1         11.063094                             -0.063094
      23     Au       1         11.063144                             -0.063144
      24     Au       1         11.071126                             -0.071126
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.076                        -0.076
      2       Au     1      11.000         10.964                         0.036
      3       Au     1      11.000         10.979                         0.021
      4       Au     1      11.000         11.011                        -0.011
      5       Au     1      11.000         10.986                         0.014
      6       Au     1      11.000         10.994                         0.006
      7       Au     1      11.000         10.997                         0.003
      8       Au     1      11.000         10.968                         0.032
      9       Au     1      11.000         11.043                        -0.043
     10       Au     1      11.000         10.966                         0.034
     11       Au     1      11.000         11.003                        -0.003
     12       Au     1      11.000         10.998                         0.002
     13       Au     1      11.000         11.009                        -0.009
     14       Au     1      11.000         11.008                        -0.008
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.003                        -0.003
     17       Au     1      11.000         11.009                        -0.009
     18       Au     1      11.000         10.996                         0.004
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.992                         0.008
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         10.999                         0.001
     23       Au     1      11.000         11.004                        -0.004
     24       Au     1      11.000         10.995                         0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.489896053869415


 --------  Informations at step =    33 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.4898960539
  Real energy change         =        -0.0087562045
  Predicted change in energy =        -0.0151316543
  Scaling factor             =         0.0122505065
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =               98.893

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1093846991
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0640143467
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0161140254
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     34
 --------------------------

  Step is scaled; Scaling factor =  0.49239

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.04404544      -796.4854584786 -7.96E+02
     2 Broy./Diag. 0.20E+00    2.1     0.07484091      -796.3768017121  1.09E-01
     3 Broy./Diag. 0.20E+00    2.2     0.02885680      -796.4715870588 -9.48E-02
     4 Broy./Diag. 0.20E+00    2.2     0.00684517      -796.4685570152  3.03E-03
     5 Broy./Diag. 0.20E+00    2.3     0.00303518      -796.5069316324 -3.84E-02
     6 Broy./Diag. 0.20E+00    2.3     0.00112091      -796.5295263161 -2.26E-02
     7 Broy./Diag. 0.20E+00    2.3     0.00042840      -796.5232148554  6.31E-03
     8 Broy./Diag. 0.20E+00    2.3     0.00015316      -796.5174962986  5.72E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00019308      -796.5160984340  1.40E-03
    10 Broy./Diag. 0.20E+00    2.3     0.00005526      -796.5166348095 -5.36E-04
    11 Broy./Diag. 0.20E+00    2.3     0.00005194      -796.5172236487 -5.89E-04
    12 Broy./Diag. 0.20E+00    2.3     0.00004860      -796.5176985702 -4.75E-04
    13 Broy./Diag. 0.20E+00    2.3     0.00006638      -796.5178337612 -1.35E-04
    14 Broy./Diag. 0.20E+00    2.3     0.00008342      -796.5178787691 -4.50E-05
    15 Broy./Diag. 0.20E+00    2.3     0.00007171      -796.5179437902 -6.50E-05
    16 Broy./Diag. 0.20E+00    2.3     0.00003557      -796.5181935396 -2.50E-04
    17 Broy./Diag. 0.20E+00    2.3     0.00002819      -796.5184503071 -2.57E-04
    18 Broy./Diag. 0.20E+00    2.3     0.00001073      -796.5186530899 -2.03E-04
    19 Broy./Diag. 0.20E+00    2.4     0.00000886      -796.5187009197 -4.78E-05
    20 Broy./Diag. 0.20E+00    2.3     0.00000243      -796.5186799424  2.10E-05
    21 Broy./Diag. 0.20E+00    2.6     0.00000604      -796.5186447500  3.52E-05
    22 Broy./Diag. 0.20E+00    2.6     0.00000824      -796.5186396109  5.14E-06
    23 Broy./Diag. 0.20E+00    2.6     0.00000249      -796.5186390202  5.91E-07
    24 Broy./Diag. 0.20E+00    2.6     0.00000312      -796.5186448900 -5.87E-06
    25 Broy./Diag. 0.20E+00    2.6     0.00000148      -796.5186404921  4.40E-06
    26 Broy./Diag. 0.20E+00    2.6     0.00000248      -796.5186332482  7.24E-06
    27 Broy./Diag. 0.20E+00    2.6     0.00000128      -796.5186255392  7.71E-06
    28 Broy./Diag. 0.20E+00    2.6     0.00000097      -796.5186241661  1.37E-06

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -263.9999999985        0.0000000015
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000011
  Total charge density g-space grids:           0.0000000011

  Overlap energy of the core charge distribution:               0.00000051987366
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.86665242480535
  Hartree energy:                                             273.05987283318194
  Exchange-correlation energy:                               -124.96490169151083
  Electronic entropic energy:                                  -0.00012060583334
  Fermi energy:                                                 0.08233424603663

  Total energy:                                              -796.51862416613244

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.074866                             -0.074866
       2     Au       1         11.025112                             -0.025112
       3     Au       1         10.937856                              0.062144
       4     Au       1         11.026310                             -0.026310
       5     Au       1         10.934763                              0.065237
       6     Au       1         10.993050                              0.006950
       7     Au       1         10.973974                              0.026026
       8     Au       1         10.997886                              0.002114
       9     Au       1         11.048519                             -0.048519
      10     Au       1         10.969599                              0.030401
      11     Au       1         10.909024                              0.090976
      12     Au       1         10.972765                              0.027235
      13     Au       1         11.005724                             -0.005724
      14     Au       1         11.033993                             -0.033993
      15     Au       1         10.997185                              0.002815
      16     Au       1         11.084247                             -0.084247
      17     Au       1         10.997533                              0.002467
      18     Au       1         10.903976                              0.096024
      19     Au       1         10.922565                              0.077435
      20     Au       1         10.924422                              0.075578
      21     Au       1         11.073212                             -0.073212
      22     Au       1         11.062445                             -0.062445
      23     Au       1         11.061559                             -0.061559
      24     Au       1         11.069415                             -0.069415
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.068                        -0.068
      2       Au     1      11.000         10.977                         0.023
      3       Au     1      11.000         10.976                         0.024
      4       Au     1      11.000         11.012                        -0.012
      5       Au     1      11.000         10.987                         0.013
      6       Au     1      11.000         10.978                         0.022
      7       Au     1      11.000         11.002                        -0.002
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         11.037                        -0.037
     10       Au     1      11.000         10.963                         0.037
     11       Au     1      11.000         10.999                         0.001
     12       Au     1      11.000         11.001                        -0.001
     13       Au     1      11.000         11.010                        -0.010
     14       Au     1      11.000         11.009                        -0.009
     15       Au     1      11.000         10.998                         0.002
     16       Au     1      11.000         11.008                        -0.008
     17       Au     1      11.000         11.007                        -0.007
     18       Au     1      11.000         10.995                         0.005
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.993                         0.007
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                         0.000
     23       Au     1      11.000         11.004                        -0.004
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.518622212905029


 --------  Informations at step =    34 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5186222129
  Real energy change         =        -0.0287261590
  Predicted change in energy =        -0.0314257998
  Scaling factor             =         0.4923867539
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               71.781

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1251734284
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0277576859
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0072840680
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     35
 --------------------------

  Step is scaled; Scaling factor =  0.95258

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.08237156      -796.5156246448 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.1     0.05724420      -796.6147625449 -9.91E-02
     3 Broy./Diag. 0.20E+00    2.2     0.00935026      -796.5176620211  9.71E-02
     4 Broy./Diag. 0.20E+00    2.2     0.00802618      -796.5282837468 -1.06E-02
     5 Broy./Diag. 0.20E+00    2.3     0.00319946      -796.5298812477 -1.60E-03
     6 Broy./Diag. 0.20E+00    2.3     0.00122525      -796.5425433726 -1.27E-02
     7 Broy./Diag. 0.20E+00    2.3     0.00077929      -796.5405870833  1.96E-03
     8 Broy./Diag. 0.20E+00    2.3     0.00028438      -796.5359547314  4.63E-03
     9 Broy./Diag. 0.20E+00    2.3     0.00022654      -796.5344441170  1.51E-03
    10 Broy./Diag. 0.20E+00    2.3     0.00025823      -796.5344592201 -1.51E-05
    11 Broy./Diag. 0.20E+00    2.3     0.00018902      -796.5344262123  3.30E-05
    12 Broy./Diag. 0.20E+00    2.3     0.00026582      -796.5344297319 -3.52E-06
    13 Broy./Diag. 0.20E+00    2.3     0.00018398      -796.5341024193  3.27E-04
    14 Broy./Diag. 0.20E+00    2.3     0.00011648      -796.5337917586  3.11E-04
    15 Broy./Diag. 0.20E+00    2.3     0.00003081      -796.5334385598  3.53E-04
    16 Broy./Diag. 0.20E+00    2.3     0.00003879      -796.5333228219  1.16E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00002369      -796.5332491389  7.37E-05
    18 Broy./Diag. 0.20E+00    2.3     0.00001503      -796.5332442661  4.87E-06
    19 Broy./Diag. 0.20E+00    2.3     0.00000854      -796.5331764342  6.78E-05
    20 Broy./Diag. 0.20E+00    2.3     0.00000816      -796.5331194938  5.69E-05
    21 Broy./Diag. 0.20E+00    2.3     0.00001419      -796.5330709940  4.85E-05
    22 Broy./Diag. 0.20E+00    2.3     0.00001639      -796.5330712996 -3.06E-07
    23 Broy./Diag. 0.20E+00    2.3     0.00001538      -796.5330984597 -2.72E-05
    24 Broy./Diag. 0.20E+00    2.3     0.00000406      -796.5331168230 -1.84E-05
    25 Broy./Diag. 0.20E+00    2.3     0.00000296      -796.5331121171  4.71E-06
    26 Broy./Diag. 0.20E+00    2.3     0.00000201      -796.5331055882  6.53E-06
    27 Broy./Diag. 0.20E+00    2.3     0.00000266      -796.5331014822  4.11E-06
    28 Broy./Diag. 0.20E+00    2.3     0.00000255      -796.5331065573 -5.08E-06
    29 Broy./Diag. 0.20E+00    2.3     0.00000190      -796.5331145161 -7.96E-06
    30 Broy./Diag. 0.20E+00    2.3     0.00000123      -796.5331207506 -6.23E-06
    31 Broy./Diag. 0.20E+00    2.3     0.00000095      -796.5331228191 -2.07E-06

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -263.9999999051        0.0000000949
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000944
  Total charge density g-space grids:           0.0000000944

  Overlap energy of the core charge distribution:               0.00000029551227
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.77556311505651
  Hartree energy:                                             273.09546117118077
  Exchange-correlation energy:                               -124.92396497315096
  Electronic entropic energy:                                  -0.00005478115133
  Fermi energy:                                                 0.08013970303847

  Total energy:                                              -796.53312281911758

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.071056                             -0.071056
       2     Au       1         11.043994                             -0.043994
       3     Au       1         10.938730                              0.061270
       4     Au       1         11.026413                             -0.026413
       5     Au       1         10.943281                              0.056719
       6     Au       1         10.990346                              0.009654
       7     Au       1         10.959187                              0.040813
       8     Au       1         11.000690                             -0.000690
       9     Au       1         11.043593                             -0.043593
      10     Au       1         10.957403                              0.042597
      11     Au       1         10.913031                              0.086969
      12     Au       1         10.972535                              0.027465
      13     Au       1         11.007884                             -0.007884
      14     Au       1         11.039655                             -0.039655
      15     Au       1         10.998297                              0.001703
      16     Au       1         11.082010                             -0.082010
      17     Au       1         10.994293                              0.005707
      18     Au       1         10.905428                              0.094572
      19     Au       1         10.923498                              0.076502
      20     Au       1         10.926130                              0.073870
      21     Au       1         11.071562                             -0.071562
      22     Au       1         11.062749                             -0.062749
      23     Au       1         11.061032                             -0.061032
      24     Au       1         11.067204                             -0.067204
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.063                        -0.063
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.979                         0.021
      4       Au     1      11.000         11.009                        -0.009
      5       Au     1      11.000         10.984                         0.016
      6       Au     1      11.000         10.967                         0.033
      7       Au     1      11.000         11.008                        -0.008
      8       Au     1      11.000         10.989                         0.011
      9       Au     1      11.000         11.025                        -0.025
     10       Au     1      11.000         10.964                         0.036
     11       Au     1      11.000         11.005                        -0.005
     12       Au     1      11.000         10.998                         0.002
     13       Au     1      11.000         11.010                        -0.010
     14       Au     1      11.000         11.010                        -0.010
     15       Au     1      11.000         10.997                         0.003
     16       Au     1      11.000         11.009                        -0.009
     17       Au     1      11.000         11.006                        -0.006
     18       Au     1      11.000         10.994                         0.006
     19       Au     1      11.000         10.999                         0.001
     20       Au     1      11.000         10.992                         0.008
     21       Au     1      11.000         11.003                        -0.003
     22       Au     1      11.000         11.000                         0.000
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.533133938681885


 --------  Informations at step =    35 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5331339387
  Real energy change         =        -0.0145117258
  Predicted change in energy =        -0.0113911940
  Scaling factor             =         0.9525804855
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               75.859

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1194008713
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0117174677
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0031673940
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     36
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.07055563      -796.5345107449 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.03426286      -796.5563750150 -2.19E-02
     3 Broy./Diag. 0.20E+00    2.3     0.01382796      -796.5525990272  3.78E-03
     4 Broy./Diag. 0.20E+00    2.3     0.00968583      -796.5207009026  3.19E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00478257      -796.5251899292 -4.49E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00055366      -796.5383526525 -1.32E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00051251      -796.5406866186 -2.33E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00046923      -796.5399913730  6.95E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00019100      -796.5398604858  1.31E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00012980      -796.5398803471 -1.99E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00008643      -796.5400136525 -1.33E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00011515      -796.5401866036 -1.73E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00003658      -796.5403678070 -1.81E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00002578      -796.5403771060 -9.30E-06
    15 Broy./Diag. 0.20E+00    2.4     0.00001357      -796.5403708553  6.25E-06
    16 Broy./Diag. 0.20E+00    2.4     0.00001288      -796.5403434649  2.74E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000995      -796.5403389240  4.54E-06
    18 Broy./Diag. 0.20E+00    2.4     0.00000382      -796.5403439941 -5.07E-06
    19 Broy./Diag. 0.20E+00    2.6     0.00000282      -796.5403462900 -2.30E-06
    20 Broy./Diag. 0.20E+00    2.4     0.00000260      -796.5403231201  2.32E-05
    21 Broy./Diag. 0.20E+00    2.4     0.00000229      -796.5403177555  5.36E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000197      -796.5403087488  9.01E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000130      -796.5403062468  2.50E-06
    24 Broy./Diag. 0.20E+00    2.7     0.00000106      -796.5403041648  2.08E-06
    25 Broy./Diag. 0.20E+00    2.7     0.00000148      -796.5403030825  1.08E-06
    26 Broy./Diag. 0.20E+00    2.7     0.00000081      -796.5403007560  2.33E-06

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:       -263.9999999677        0.0000000323
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000318
  Total charge density g-space grids:           0.0000000318

  Overlap energy of the core charge distribution:               0.00000025667797
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.73624422721252
  Hartree energy:                                             273.11310729124426
  Exchange-correlation energy:                               -124.90948085571272
  Electronic entropic energy:                                  -0.00004402893409
  Fermi energy:                                                 0.07895335850019

  Total energy:                                              -796.54030075603828

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.069062                             -0.069062
       2     Au       1         11.063684                             -0.063684
       3     Au       1         10.936713                              0.063287
       4     Au       1         11.008648                             -0.008648
       5     Au       1         10.955253                              0.044747
       6     Au       1         10.995487                              0.004513
       7     Au       1         10.950536                              0.049464
       8     Au       1         11.003923                             -0.003923
       9     Au       1         11.037903                             -0.037903
      10     Au       1         10.941563                              0.058437
      11     Au       1         10.926505                              0.073495
      12     Au       1         10.971413                              0.028587
      13     Au       1         11.012343                             -0.012343
      14     Au       1         11.041587                             -0.041587
      15     Au       1         10.995458                              0.004542
      16     Au       1         11.080957                             -0.080957
      17     Au       1         10.993351                              0.006649
      18     Au       1         10.905558                              0.094442
      19     Au       1         10.923492                              0.076508
      20     Au       1         10.925866                              0.074134
      21     Au       1         11.069812                             -0.069812
      22     Au       1         11.063137                             -0.063137
      23     Au       1         11.060785                             -0.060785
      24     Au       1         11.066964                             -0.066964
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.059                        -0.059
      2       Au     1      11.000         10.999                         0.001
      3       Au     1      11.000         10.980                         0.020
      4       Au     1      11.000         11.003                        -0.003
      5       Au     1      11.000         10.977                         0.023
      6       Au     1      11.000         10.966                         0.034
      7       Au     1      11.000         11.012                        -0.012
      8       Au     1      11.000         10.997                         0.003
      9       Au     1      11.000         11.014                        -0.014
     10       Au     1      11.000         10.971                         0.029
     11       Au     1      11.000         11.011                        -0.011
     12       Au     1      11.000         10.998                         0.002
     13       Au     1      11.000         11.008                        -0.008
     14       Au     1      11.000         11.009                        -0.009
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.005                        -0.005
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.000                        -0.000
     20       Au     1      11.000         10.991                         0.009
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.000                         0.000
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.540297887360566


 --------  Informations at step =    36 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5402978874
  Real energy change         =        -0.0071639487
  Predicted change in energy =        -0.0058774624
  Scaling factor             =         0.9525804855
  Step size                  =         0.2673692359
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               68.061

  Convergence check :
  Max. step size             =         0.2673692359
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0856848378
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0108765546
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0029594569
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     37
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.08853481      -796.5459038526 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.1     0.07163394      -796.5645921104 -1.87E-02
     3 Broy./Diag. 0.20E+00    2.2     0.01003070      -796.6225659233 -5.80E-02
     4 Broy./Diag. 0.20E+00    2.2     0.01630451      -796.5526888017  6.99E-02
     5 Broy./Diag. 0.20E+00    2.3     0.00568516      -796.5244775023  2.82E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00122415      -796.5284808194 -4.00E-03
     7 Broy./Diag. 0.20E+00    2.3     0.00129724      -796.5380275559 -9.55E-03
     8 Broy./Diag. 0.20E+00    2.3     0.00072694      -796.5427138534 -4.69E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00048441      -796.5428195480 -1.06E-04
    10 Broy./Diag. 0.20E+00    2.3     0.00023167      -796.5427419992  7.75E-05
    11 Broy./Diag. 0.20E+00    2.3     0.00026674      -796.5429817114 -2.40E-04
    12 Broy./Diag. 0.20E+00    2.3     0.00032702      -796.5434707508 -4.89E-04
    13 Broy./Diag. 0.20E+00    2.3     0.00028193      -796.5443638085 -8.93E-04
    14 Broy./Diag. 0.20E+00    2.3     0.00010052      -796.5449548710 -5.91E-04
    15 Broy./Diag. 0.20E+00    2.3     0.00005368      -796.5451187158 -1.64E-04
    16 Broy./Diag. 0.20E+00    2.3     0.00005825      -796.5451693099 -5.06E-05
    17 Broy./Diag. 0.20E+00    2.3     0.00002463      -796.5453289095 -1.60E-04
    18 Broy./Diag. 0.20E+00    2.3     0.00002402      -796.5453991871 -7.03E-05
    19 Broy./Diag. 0.20E+00    2.3     0.00002387      -796.5454798535 -8.07E-05
    20 Broy./Diag. 0.20E+00    2.3     0.00001280      -796.5454859543 -6.10E-06
    21 Broy./Diag. 0.20E+00    2.3     0.00001387      -796.5454766881  9.27E-06
    22 Broy./Diag. 0.20E+00    2.3     0.00001678      -796.5454604788  1.62E-05
    23 Broy./Diag. 0.20E+00    2.3     0.00000710      -796.5454678276 -7.35E-06
    24 Broy./Diag. 0.20E+00    2.3     0.00000414      -796.5454739353 -6.11E-06
    25 Broy./Diag. 0.20E+00    2.3     0.00000280      -796.5454815306 -7.60E-06
    26 Broy./Diag. 0.20E+00    2.5     0.00000410      -796.5454758400  5.69E-06
    27 Broy./Diag. 0.20E+00    2.6     0.00000218      -796.5454646474  1.12E-05
    28 Broy./Diag. 0.20E+00    2.6     0.00000119      -796.5454570785  7.57E-06
    29 Broy./Diag. 0.20E+00    2.6     0.00000048      -796.5454559497  1.13E-06

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -263.9999999849        0.0000000151
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000147
  Total charge density g-space grids:           0.0000000147

  Overlap energy of the core charge distribution:               0.00000025308506
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.68985140424536
  Hartree energy:                                             273.15305021776607
  Exchange-correlation energy:                               -124.90818988517567
  Electronic entropic energy:                                  -0.00004029331496
  Fermi energy:                                                 0.07883276795578

  Total energy:                                              -796.54545594970250

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.068053                             -0.068053
       2     Au       1         11.072577                             -0.072577
       3     Au       1         10.936862                              0.063138
       4     Au       1         10.994314                              0.005686
       5     Au       1         10.968352                              0.031648
       6     Au       1         10.998092                              0.001908
       7     Au       1         10.950398                              0.049602
       8     Au       1         11.003901                             -0.003901
       9     Au       1         11.038429                             -0.038429
      10     Au       1         10.923154                              0.076846
      11     Au       1         10.937899                              0.062101
      12     Au       1         10.968449                              0.031551
      13     Au       1         11.015274                             -0.015274
      14     Au       1         11.035512                             -0.035512
      15     Au       1         10.992087                              0.007913
      16     Au       1         11.080878                             -0.080878
      17     Au       1         10.992109                              0.007891
      18     Au       1         10.906979                              0.093021
      19     Au       1         10.928046                              0.071954
      20     Au       1         10.926973                              0.073027
      21     Au       1         11.069482                             -0.069482
      22     Au       1         11.064316                             -0.064316
      23     Au       1         11.061392                             -0.061392
      24     Au       1         11.066474                             -0.066474
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.056                        -0.056
      2       Au     1      11.000         10.999                         0.001
      3       Au     1      11.000         10.981                         0.019
      4       Au     1      11.000         11.005                        -0.005
      5       Au     1      11.000         10.974                         0.026
      6       Au     1      11.000         10.968                         0.032
      7       Au     1      11.000         11.015                        -0.015
      8       Au     1      11.000         10.996                         0.004
      9       Au     1      11.000         11.008                        -0.008
     10       Au     1      11.000         10.980                         0.020
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.993                         0.007
     13       Au     1      11.000         11.008                        -0.008
     14       Au     1      11.000         11.010                        -0.010
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.004                        -0.004
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.001                        -0.001
     20       Au     1      11.000         10.990                         0.010
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.545444133123283


 --------  Informations at step =    37 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5454441331
  Real energy change         =        -0.0051462458
  Predicted change in energy =        -0.0035196300
  Scaling factor             =         0.9525804855
  Step size                  =         0.2288358488
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               72.729

  Convergence check :
  Max. step size             =         0.2288358488
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0682663157
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0135126334
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0033040407
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     38
 --------------------------

  Step is scaled; Scaling factor =  0.79140

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.16589034      -796.5545162775 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.1     0.15199038      -796.4610245289  9.35E-02
     3 Broy./Diag. 0.20E+00    2.4     0.02509227      -796.7196004589 -2.59E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01916724      -796.5900512926  1.30E-01
     5 Broy./Diag. 0.20E+00    2.5     0.00538258      -796.5362244355  5.38E-02
     6 Broy./Diag. 0.20E+00    2.7     0.00267186      -796.5193785446  1.68E-02
     7 Broy./Diag. 0.20E+00    2.7     0.00176197      -796.5260832935 -6.70E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00111251      -796.5391120320 -1.30E-02
     9 Broy./Diag. 0.20E+00    2.3     0.00127347      -796.5421133946 -3.00E-03
    10 Broy./Diag. 0.20E+00    2.3     0.00052078      -796.5429563469 -8.43E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00056033      -796.5426090949  3.47E-04
    12 Broy./Diag. 0.20E+00    2.6     0.00027309      -796.5450168623 -2.41E-03
    13 Broy./Diag. 0.20E+00    2.7     0.00036830      -796.5472828103 -2.27E-03
    14 Broy./Diag. 0.20E+00    2.6     0.00014453      -796.5499640988 -2.68E-03
    15 Broy./Diag. 0.20E+00    2.6     0.00006974      -796.5503254944 -3.61E-04
    16 Broy./Diag. 0.20E+00    2.6     0.00010429      -796.5501417258  1.84E-04
    17 Broy./Diag. 0.20E+00    2.6     0.00005504      -796.5499839657  1.58E-04
    18 Broy./Diag. 0.20E+00    2.6     0.00006019      -796.5500581666 -7.42E-05
    19 Broy./Diag. 0.20E+00    2.6     0.00002029      -796.5500815938 -2.34E-05
    20 Broy./Diag. 0.20E+00    2.7     0.00002774      -796.5501456153 -6.40E-05
    21 Broy./Diag. 0.20E+00    2.6     0.00001096      -796.5501200049  2.56E-05
    22 Broy./Diag. 0.20E+00    2.6     0.00001040      -796.5500642158  5.58E-05
    23 Broy./Diag. 0.20E+00    2.6     0.00000527      -796.5500121166  5.21E-05
    24 Broy./Diag. 0.20E+00    2.7     0.00000538      -796.5500003151  1.18E-05
    25 Broy./Diag. 0.20E+00    2.7     0.00000647      -796.5500015786 -1.26E-06
    26 Broy./Diag. 0.20E+00    2.6     0.00000523      -796.5500016812 -1.03E-07
    27 Broy./Diag. 0.20E+00    2.4     0.00000193      -796.5499798411  2.18E-05
    28 Broy./Diag. 0.20E+00    2.3     0.00000061      -796.5499583545  2.15E-05

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -263.9999997651        0.0000002349
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000002344
  Total charge density g-space grids:           0.0000002344

  Overlap energy of the core charge distribution:               0.00000021920694
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.62986355895202
  Hartree energy:                                             273.21737712688872
  Exchange-correlation energy:                               -124.91702811918150
  Electronic entropic energy:                                  -0.00004349418433
  Fermi energy:                                                 0.07909194455244

  Total energy:                                              -796.54995835449745

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.067405                             -0.067405
       2     Au       1         11.082654                             -0.082654
       3     Au       1         10.940396                              0.059604
       4     Au       1         10.966573                              0.033427
       5     Au       1         10.976980                              0.023020
       6     Au       1         10.997810                              0.002190
       7     Au       1         10.962426                              0.037574
       8     Au       1         11.000933                             -0.000933
       9     Au       1         11.049954                             -0.049954
      10     Au       1         10.904140                              0.095860
      11     Au       1         10.946520                              0.053480
      12     Au       1         10.957764                              0.042236
      13     Au       1         11.021607                             -0.021607
      14     Au       1         11.025150                             -0.025150
      15     Au       1         10.990685                              0.009315
      16     Au       1         11.080509                             -0.080509
      17     Au       1         10.990458                              0.009542
      18     Au       1         10.908772                              0.091228
      19     Au       1         10.936129                              0.063871
      20     Au       1         10.928668                              0.071332
      21     Au       1         11.069714                             -0.069714
      22     Au       1         11.066817                             -0.066817
      23     Au       1         11.062433                             -0.062433
      24     Au       1         11.065502                             -0.065502
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.055                        -0.055
      2       Au     1      11.000         11.001                        -0.001
      3       Au     1      11.000         10.987                         0.013
      4       Au     1      11.000         11.001                        -0.001
      5       Au     1      11.000         10.971                         0.029
      6       Au     1      11.000         10.976                         0.024
      7       Au     1      11.000         11.015                        -0.015
      8       Au     1      11.000         10.986                         0.014
      9       Au     1      11.000         11.006                        -0.006
     10       Au     1      11.000         10.992                         0.008
     11       Au     1      11.000         11.014                        -0.014
     12       Au     1      11.000         10.988                         0.012
     13       Au     1      11.000         11.006                        -0.006
     14       Au     1      11.000         11.010                        -0.010
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.003                        -0.003
     20       Au     1      11.000         10.990                         0.010
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.549952793312741


 --------  Informations at step =    38 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5499527933
  Real energy change         =        -0.0045086602
  Predicted change in energy =        -0.0047092582
  Scaling factor             =         0.7913998191
  Step size                  =         0.4724315332
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               75.373

  Convergence check :
  Max. step size             =         0.4724315332
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1340051240
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0115230348
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0031693333
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     39
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.07620743      -796.5604630196 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.04754917      -796.5970348668 -3.66E-02
     3 Broy./Diag. 0.20E+00    2.3     0.01381026      -796.6238459577 -2.68E-02
     4 Broy./Diag. 0.20E+00    2.4     0.01065308      -796.5637696856  6.01E-02
     5 Broy./Diag. 0.20E+00    2.3     0.00688575      -796.5402935401  2.35E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00123159      -796.5359919044  4.30E-03
     7 Broy./Diag. 0.20E+00    2.6     0.00141239      -796.5485744865 -1.26E-02
     8 Broy./Diag. 0.20E+00    2.5     0.00076124      -796.5537871202 -5.21E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00042620      -796.5534614882  3.26E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00026133      -796.5522471446  1.21E-03
    11 Broy./Diag. 0.20E+00    2.6     0.00023129      -796.5522205409  2.66E-05
    12 Broy./Diag. 0.20E+00    2.8     0.00028666      -796.5525956438 -3.75E-04
    13 Broy./Diag. 0.20E+00    2.8     0.00018249      -796.5532656837 -6.70E-04
    14 Broy./Diag. 0.20E+00    2.7     0.00009902      -796.5535301578 -2.64E-04
    15 Broy./Diag. 0.20E+00    2.7     0.00005241      -796.5535693898 -3.92E-05
    16 Broy./Diag. 0.20E+00    2.8     0.00003179      -796.5534900785  7.93E-05
    17 Broy./Diag. 0.20E+00    2.7     0.00002250      -796.5534727023  1.74E-05
    18 Broy./Diag. 0.20E+00    2.7     0.00001024      -796.5534689757  3.73E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000809      -796.5535332150 -6.42E-05
    20 Broy./Diag. 0.20E+00    2.7     0.00000406      -796.5535889966 -5.58E-05
    21 Broy./Diag. 0.20E+00    2.7     0.00000556      -796.5536113164 -2.23E-05
    22 Broy./Diag. 0.20E+00    2.7     0.00000802      -796.5536094099  1.91E-06
    23 Broy./Diag. 0.20E+00    2.7     0.00000389      -796.5536219643 -1.26E-05
    24 Broy./Diag. 0.20E+00    2.7     0.00000297      -796.5536208641  1.10E-06
    25 Broy./Diag. 0.20E+00    2.7     0.00000108      -796.5536380369 -1.72E-05
    26 Broy./Diag. 0.20E+00    2.7     0.00000108      -796.5536528266 -1.48E-05
    27 Broy./Diag. 0.20E+00    2.7     0.00000055      -796.5536645322 -1.17E-05

  *** SCF run converged in    27 steps ***


  Electronic density on regular grids:       -264.0000000380       -0.0000000380
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000385
  Total charge density g-space grids:          -0.0000000385

  Overlap energy of the core charge distribution:               0.00000026428132
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.62250198029000
  Hartree energy:                                             273.24170548558538
  Exchange-correlation energy:                               -124.93770588315977
  Electronic entropic energy:                                  -0.00003873284430
  Fermi energy:                                                 0.07867000834813

  Total energy:                                              -796.55366453219563

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064940                             -0.064940
       2     Au       1         11.080662                             -0.080662
       3     Au       1         10.945479                              0.054521
       4     Au       1         10.964792                              0.035208
       5     Au       1         10.991045                              0.008955
       6     Au       1         11.000930                             -0.000930
       7     Au       1         10.956285                              0.043715
       8     Au       1         10.999203                              0.000797
       9     Au       1         11.052039                             -0.052039
      10     Au       1         10.898841                              0.101159
      11     Au       1         10.947561                              0.052439
      12     Au       1         10.953968                              0.046032
      13     Au       1         11.020447                             -0.020447
      14     Au       1         11.015903                             -0.015903
      15     Au       1         10.992826                              0.007174
      16     Au       1         11.080119                             -0.080119
      17     Au       1         10.990258                              0.009742
      18     Au       1         10.909988                              0.090012
      19     Au       1         10.940134                              0.059866
      20     Au       1         10.929199                              0.070801
      21     Au       1         11.070484                             -0.070484
      22     Au       1         11.067469                             -0.067469
      23     Au       1         11.062640                             -0.062640
      24     Au       1         11.064785                             -0.064785
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.052                        -0.052
      2       Au     1      11.000         10.998                         0.002
      3       Au     1      11.000         10.992                         0.008
      4       Au     1      11.000         11.003                        -0.003
      5       Au     1      11.000         10.975                         0.025
      6       Au     1      11.000         10.976                         0.024
      7       Au     1      11.000         11.009                        -0.009
      8       Au     1      11.000         10.989                         0.011
      9       Au     1      11.000         11.009                        -0.009
     10       Au     1      11.000         10.993                         0.007
     11       Au     1      11.000         11.011                        -0.011
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         11.005                        -0.005
     14       Au     1      11.000         11.010                        -0.010
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.003                        -0.003
     20       Au     1      11.000         10.990                         0.010
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.553656200115483


 --------  Informations at step =    39 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5536562001
  Real energy change         =        -0.0037034068
  Predicted change in energy =        -0.0029213461
  Scaling factor             =         0.7913998191
  Step size                  =         0.2504319447
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               75.293

  Convergence check :
  Max. step size             =         0.2504319447
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0781060277
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0108040930
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0027438856
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     40
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.05212431      -796.5615931212 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.05160860      -796.5795107708 -1.79E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00825562      -796.6379982960 -5.85E-02
     4 Broy./Diag. 0.20E+00    2.3     0.01066151      -796.5795091886  5.85E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00256594      -796.5524648628  2.70E-02
     6 Broy./Diag. 0.20E+00    2.7     0.00054736      -796.5473202637  5.14E-03
     7 Broy./Diag. 0.20E+00    2.7     0.00030738      -796.5522386608 -4.92E-03
     8 Broy./Diag. 0.20E+00    2.7     0.00008003      -796.5566343016 -4.40E-03
     9 Broy./Diag. 0.20E+00    2.7     0.00004959      -796.5565772779  5.70E-05
    10 Broy./Diag. 0.20E+00    2.5     0.00012245      -796.5561146208  4.63E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00010749      -796.5561787746 -6.42E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00007702      -796.5566283441 -4.50E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00007335      -796.5571511062 -5.23E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00003612      -796.5579175451 -7.66E-04
    15 Broy./Diag. 0.20E+00    2.6     0.00003125      -796.5581043928 -1.87E-04
    16 Broy./Diag. 0.20E+00    2.7     0.00002517      -796.5581111492 -6.76E-06
    17 Broy./Diag. 0.20E+00    2.7     0.00001380      -796.5581343669 -2.32E-05
    18 Broy./Diag. 0.20E+00    2.7     0.00000644      -796.5581907971 -5.64E-05
    19 Broy./Diag. 0.20E+00    2.7     0.00000232      -796.5582040255 -1.32E-05
    20 Broy./Diag. 0.20E+00    2.7     0.00000255      -796.5582185034 -1.45E-05
    21 Broy./Diag. 0.20E+00    2.7     0.00000238      -796.5582033718  1.51E-05
    22 Broy./Diag. 0.20E+00    2.7     0.00000175      -796.5581842270  1.91E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00000102      -796.5581766479  7.58E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00000146      -796.5581782915 -1.64E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000238      -796.5581775428  7.49E-07
    26 Broy./Diag. 0.20E+00    2.4     0.00000143      -796.5581758020  1.74E-06
    27 Broy./Diag. 0.20E+00    2.4     0.00000040      -796.5581689881  6.81E-06

  *** SCF run converged in    27 steps ***


  Electronic density on regular grids:       -263.9999998270        0.0000001730
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001725
  Total charge density g-space grids:           0.0000001725

  Overlap energy of the core charge distribution:               0.00000028209957
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.60852072424655
  Hartree energy:                                             273.26479873783825
  Exchange-correlation energy:                               -124.95133146374738
  Electronic entropic energy:                                  -0.00002962228906
  Fermi energy:                                                 0.07809370147782

  Total energy:                                              -796.55816898810644

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064823                             -0.064823
       2     Au       1         11.078500                             -0.078500
       3     Au       1         10.953431                              0.046569
       4     Au       1         10.967115                              0.032885
       5     Au       1         11.003077                             -0.003077
       6     Au       1         10.992421                              0.007579
       7     Au       1         10.952323                              0.047677
       8     Au       1         10.997309                              0.002691
       9     Au       1         11.047881                             -0.047881
      10     Au       1         10.898040                              0.101960
      11     Au       1         10.947477                              0.052523
      12     Au       1         10.949995                              0.050005
      13     Au       1         11.020729                             -0.020729
      14     Au       1         11.011861                             -0.011861
      15     Au       1         10.996066                              0.003934
      16     Au       1         11.080019                             -0.080019
      17     Au       1         10.990038                              0.009962
      18     Au       1         10.910013                              0.089987
      19     Au       1         10.943619                              0.056381
      20     Au       1         10.929657                              0.070343
      21     Au       1         11.070488                             -0.070488
      22     Au       1         11.068039                             -0.068039
      23     Au       1         11.063261                             -0.063261
      24     Au       1         11.063817                             -0.063817
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         11.000                        -0.000
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.999                         0.001
      5       Au     1      11.000         10.975                         0.025
      6       Au     1      11.000         10.975                         0.025
      7       Au     1      11.000         11.004                        -0.004
      8       Au     1      11.000         10.991                         0.009
      9       Au     1      11.000         11.007                        -0.007
     10       Au     1      11.000         10.995                         0.005
     11       Au     1      11.000         11.012                        -0.012
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.011                        -0.011
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.003                        -0.003
     20       Au     1      11.000         10.990                         0.010
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.558161156050119


 --------  Informations at step =    40 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5581611561
  Real energy change         =        -0.0045049559
  Predicted change in energy =        -0.0031955071
  Scaling factor             =         0.7913998191
  Step size                  =         0.2723142232
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               73.469

  Convergence check :
  Max. step size             =         0.2723142232
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0784766803
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0044623099
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0016368958
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     41
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.06977390      -796.5651889204 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.06684005      -796.5150172427  5.02E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00874261      -796.6176276890 -1.03E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01080936      -796.5661605511  5.15E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00274263      -796.5505649093  1.56E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00112912      -796.5485944650  1.97E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00066491      -796.5533611808 -4.77E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00023610      -796.5581658090 -4.80E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00024277      -796.5581291893  3.66E-05
    10 Broy./Diag. 0.20E+00    2.4     0.00021432      -796.5579260424  2.03E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00025414      -796.5578556169  7.04E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00014913      -796.5587109857 -8.55E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00013895      -796.5595806622 -8.70E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00007446      -796.5605399158 -9.59E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00004610      -796.5607954214 -2.56E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00004009      -796.5607885240  6.90E-06
    17 Broy./Diag. 0.20E+00    2.4     0.00001539      -796.5607651487  2.34E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00001674      -796.5608888711 -1.24E-04
    19 Broy./Diag. 0.20E+00    2.5     0.00000946      -796.5609636804 -7.48E-05
    20 Broy./Diag. 0.20E+00    2.5     0.00001414      -796.5609875137 -2.38E-05
    21 Broy./Diag. 0.20E+00    2.7     0.00000855      -796.5609527467  3.48E-05
    22 Broy./Diag. 0.20E+00    2.7     0.00000801      -796.5609145888  3.82E-05
    23 Broy./Diag. 0.20E+00    2.6     0.00000271      -796.5608879635  2.66E-05
    24 Broy./Diag. 0.20E+00    2.5     0.00000429      -796.5608939436 -5.98E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000175      -796.5608863525  7.59E-06
    26 Broy./Diag. 0.20E+00    2.4     0.00000177      -796.5608806199  5.73E-06
    27 Broy./Diag. 0.20E+00    2.4     0.00000251      -796.5608643372  1.63E-05
    28 Broy./Diag. 0.20E+00    2.6     0.00000105      -796.5608430160  2.13E-05
    29 Broy./Diag. 0.20E+00    2.7     0.00000078      -796.5608393374  3.68E-06

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -264.0000001562       -0.0000001562
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000001566
  Total charge density g-space grids:          -0.0000001566

  Overlap energy of the core charge distribution:               0.00000029716111
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.61308943478298
  Hartree energy:                                             273.27417437983968
  Exchange-correlation energy:                               -124.96794992502689
  Electronic entropic energy:                                  -0.00002587782318
  Fermi energy:                                                 0.07834912862559

  Total energy:                                              -796.56083933744696

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065870                             -0.065870
       2     Au       1         11.074228                             -0.074228
       3     Au       1         10.957667                              0.042333
       4     Au       1         10.969755                              0.030245
       5     Au       1         11.020618                             -0.020618
       6     Au       1         10.981859                              0.018141
       7     Au       1         10.948264                              0.051736
       8     Au       1         10.997995                              0.002005
       9     Au       1         11.035127                             -0.035127
      10     Au       1         10.900393                              0.099607
      11     Au       1         10.946442                              0.053558
      12     Au       1         10.948554                              0.051446
      13     Au       1         11.021281                             -0.021281
      14     Au       1         11.011250                             -0.011250
      15     Au       1         10.999648                              0.000352
      16     Au       1         11.079636                             -0.079636
      17     Au       1         10.991452                              0.008548
      18     Au       1         10.909235                              0.090765
      19     Au       1         10.944824                              0.055176
      20     Au       1         10.929379                              0.070621
      21     Au       1         11.070108                             -0.070108
      22     Au       1         11.068555                             -0.068555
      23     Au       1         11.063843                             -0.063843
      24     Au       1         11.064020                             -0.064020
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.051                        -0.051
      2       Au     1      11.000         11.000                        -0.000
      3       Au     1      11.000         10.999                         0.001
      4       Au     1      11.000         10.996                         0.004
      5       Au     1      11.000         10.976                         0.024
      6       Au     1      11.000         10.972                         0.028
      7       Au     1      11.000         11.000                        -0.000
      8       Au     1      11.000         10.997                         0.003
      9       Au     1      11.000         11.000                        -0.000
     10       Au     1      11.000         10.997                         0.003
     11       Au     1      11.000         11.017                        -0.017
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.011                        -0.011
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.003                        -0.003
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.560844052463722


 --------  Informations at step =    41 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5608440525
  Real energy change         =        -0.0026828964
  Predicted change in energy =        -0.0021712549
  Scaling factor             =         0.7913998191
  Step size                  =         0.2871432508
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               76.293

  Convergence check :
  Max. step size             =         0.2871432508
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0752262624
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0069376600
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0014465434
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     42
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.07540222      -796.5654542700 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.07528743      -796.4718262755  9.36E-02
     3 Broy./Diag. 0.20E+00    2.3     0.01270952      -796.6280150562 -1.56E-01
     4 Broy./Diag. 0.20E+00    2.3     0.00683893      -796.5716877405  5.63E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00318432      -796.5544527428  1.72E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00138649      -796.5479239242  6.53E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00090168      -796.5501063366 -2.18E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00060635      -796.5555937320 -5.49E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00073042      -796.5575711473 -1.98E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00027784      -796.5586044079 -1.03E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00034577      -796.5579843231  6.20E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00012467      -796.5592718683 -1.29E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00018672      -796.5606292199 -1.36E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00006920      -796.5625152340 -1.89E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00007932      -796.5628419441 -3.27E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00007611      -796.5626434438  1.99E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00002424      -796.5624024352  2.41E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00002383      -796.5624239749 -2.15E-05
    19 Broy./Diag. 0.20E+00    2.5     0.00000584      -796.5624599417 -3.60E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000707      -796.5625203667 -6.04E-05
    21 Broy./Diag. 0.20E+00    2.7     0.00000476      -796.5625115510  8.82E-06
    22 Broy./Diag. 0.20E+00    2.6     0.00000559      -796.5624744385  3.71E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00000393      -796.5624382461  3.62E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00000420      -796.5624284654  9.78E-06
    25 Broy./Diag. 0.20E+00    2.6     0.00000450      -796.5624311668 -2.70E-06
    26 Broy./Diag. 0.20E+00    2.7     0.00000358      -796.5624329630 -1.80E-06
    27 Broy./Diag. 0.20E+00    2.4     0.00000182      -796.5624157366  1.72E-05
    28 Broy./Diag. 0.20E+00    2.8     0.00000114      -796.5623982961  1.74E-05
    29 Broy./Diag. 0.20E+00    2.7     0.00000041      -796.5623883331  9.96E-06

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -264.0000004947       -0.0000004947
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000004952
  Total charge density g-space grids:          -0.0000004952

  Overlap energy of the core charge distribution:               0.00000029515920
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.60144595140343
  Hartree energy:                                             273.29381799744948
  Exchange-correlation energy:                               -124.97750000410541
  Electronic entropic energy:                                  -0.00002492656131
  Fermi energy:                                                 0.07904689409982

  Total energy:                                              -796.56238833307305

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064350                             -0.064350
       2     Au       1         11.074384                             -0.074384
       3     Au       1         10.959168                              0.040832
       4     Au       1         10.967816                              0.032184
       5     Au       1         11.033562                             -0.033562
       6     Au       1         10.971672                              0.028328
       7     Au       1         10.953783                              0.046217
       8     Au       1         10.995971                              0.004029
       9     Au       1         11.027184                             -0.027184
      10     Au       1         10.900716                              0.099284
      11     Au       1         10.945525                              0.054475
      12     Au       1         10.943136                              0.056864
      13     Au       1         11.023118                             -0.023118
      14     Au       1         11.011122                             -0.011122
      15     Au       1         11.002964                             -0.002964
      16     Au       1         11.079411                             -0.079411
      17     Au       1         10.992316                              0.007684
      18     Au       1         10.910027                              0.089973
      19     Au       1         10.946072                              0.053928
      20     Au       1         10.929182                              0.070818
      21     Au       1         11.070159                             -0.070159
      22     Au       1         11.069637                             -0.069637
      23     Au       1         11.064318                             -0.064318
      24     Au       1         11.064408                             -0.064408
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         11.001                        -0.001
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.994                         0.006
      5       Au     1      11.000         10.977                         0.023
      6       Au     1      11.000         10.973                         0.027
      7       Au     1      11.000         11.000                         0.000
      8       Au     1      11.000         10.997                         0.003
      9       Au     1      11.000         10.995                         0.005
     10       Au     1      11.000         11.000                         0.000
     11       Au     1      11.000         11.019                        -0.019
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.010                        -0.010
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.003                        -0.003
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.996                         0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.562392102688364


 --------  Informations at step =    42 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5623921027
  Real energy change         =        -0.0015480502
  Predicted change in energy =        -0.0009929150
  Scaling factor             =         0.7913998191
  Step size                  =         0.2336135012
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               76.913

  Convergence check :
  Max. step size             =         0.2336135012
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0708013467
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0068359528
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0015737384
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     43
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.38650662      -796.5658771388 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.43265126      -795.8548174279  7.11E-01
     3 Broy./Diag. 0.20E+00    2.3     0.04451564      -796.8062838747 -9.51E-01
     4 Broy./Diag. 0.20E+00    2.4     0.00831902      -796.6671816712  1.39E-01
     5 Broy./Diag. 0.20E+00    2.4     0.02197252      -796.5843088249  8.29E-02
     6 Broy./Diag. 0.20E+00    2.4     0.00897070      -796.5173753744  6.69E-02
     7 Broy./Diag. 0.20E+00    2.4     0.00315312      -796.5182884949 -9.13E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00157647      -796.5327136293 -1.44E-02
     9 Broy./Diag. 0.20E+00    2.4     0.00189904      -796.5452142666 -1.25E-02
    10 Broy./Diag. 0.20E+00    2.4     0.00137584      -796.5505689688 -5.35E-03
    11 Broy./Diag. 0.20E+00    2.5     0.00143880      -796.5506819124 -1.13E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00105221      -796.5519573295 -1.28E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00048330      -796.5571791787 -5.22E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00048676      -796.5610174815 -3.84E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00020265      -796.5648562602 -3.84E-03
    16 Broy./Diag. 0.20E+00    2.4     0.00013098      -796.5654276680 -5.71E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00023111      -796.5655700423 -1.42E-04
    18 Broy./Diag. 0.20E+00    2.4     0.00015816      -796.5650655467  5.04E-04
    19 Broy./Diag. 0.20E+00    2.5     0.00004869      -796.5646985862  3.67E-04
    20 Broy./Diag. 0.20E+00    2.5     0.00001471      -796.5646453854  5.32E-05
    21 Broy./Diag. 0.20E+00    2.4     0.00000837      -796.5647751269 -1.30E-04
    22 Broy./Diag. 0.20E+00    2.4     0.00001011      -796.5647848421 -9.72E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000592      -796.5648020901 -1.72E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00000683      -796.5647535926  4.85E-05
    25 Broy./Diag. 0.20E+00    2.6     0.00000817      -796.5647165319  3.71E-05
    26 Broy./Diag. 0.20E+00    2.7     0.00000533      -796.5647025437  1.40E-05
    27 Broy./Diag. 0.20E+00    2.7     0.00000318      -796.5647089887 -6.44E-06
    28 Broy./Diag. 0.20E+00    2.7     0.00000152      -796.5647106203 -1.63E-06
    29 Broy./Diag. 0.20E+00    2.5     0.00000155      -796.5647099515  6.69E-07
    30 Broy./Diag. 0.20E+00    2.4     0.00000115      -796.5647031694  6.78E-06
    31 Broy./Diag. 0.20E+00    2.4     0.00000067      -796.5646987215  4.45E-06

  *** SCF run converged in    31 steps ***


  Electronic density on regular grids:       -263.9999998001        0.0000001999
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001994
  Total charge density g-space grids:           0.0000001994

  Overlap energy of the core charge distribution:               0.00000025661982
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.58405918153392
  Hartree energy:                                             273.32235713654177
  Exchange-correlation energy:                               -124.99096915581154
  Electronic entropic energy:                                  -0.00001849404944
  Fermi energy:                                                 0.08157112103940

  Total energy:                                              -796.56469872153036

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.060323                             -0.060323
       2     Au       1         11.075011                             -0.075011
       3     Au       1         10.957560                              0.042440
       4     Au       1         10.970723                              0.029277
       5     Au       1         11.057956                             -0.057956
       6     Au       1         10.959483                              0.040517
       7     Au       1         10.965604                              0.034396
       8     Au       1         10.984152                              0.015848
       9     Au       1         11.001158                             -0.001158
      10     Au       1         10.911575                              0.088425
      11     Au       1         10.938854                              0.061146
      12     Au       1         10.937720                              0.062280
      13     Au       1         11.023273                             -0.023273
      14     Au       1         11.014536                             -0.014536
      15     Au       1         11.008185                             -0.008185
      16     Au       1         11.078639                             -0.078639
      17     Au       1         10.994088                              0.005912
      18     Au       1         10.913588                              0.086412
      19     Au       1         10.946090                              0.053910
      20     Au       1         10.928855                              0.071145
      21     Au       1         11.070859                             -0.070859
      22     Au       1         11.070929                             -0.070929
      23     Au       1         11.064583                             -0.064583
      24     Au       1         11.066256                             -0.066256
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.048                        -0.048
      2       Au     1      11.000         10.999                         0.001
      3       Au     1      11.000         10.994                         0.006
      4       Au     1      11.000         10.989                         0.011
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.979                         0.021
      7       Au     1      11.000         11.001                        -0.001
      8       Au     1      11.000         10.997                         0.003
      9       Au     1      11.000         10.984                         0.016
     10       Au     1      11.000         11.002                        -0.002
     11       Au     1      11.000         11.019                        -0.019
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         11.005                        -0.005
     14       Au     1      11.000         11.010                        -0.010
     15       Au     1      11.000         10.998                         0.002
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.564699963356020


 --------  Informations at step =    43 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5646999634
  Real energy change         =        -0.0023078607
  Predicted change in energy =        -0.0024147895
  Scaling factor             =         0.7913998191
  Step size                  =         0.4526483963
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               81.293

  Convergence check :
  Max. step size             =         0.4526483963
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1357947105
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0056570158
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0020420164
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     44
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.05569170      -796.5683472733 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.05486246      -796.5209310134  4.74E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00874481      -796.6359390031 -1.15E-01
     4 Broy./Diag. 0.20E+00    2.3     0.00383812      -796.5825188477  5.34E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00209858      -796.5596332458  2.29E-02
     6 Broy./Diag. 0.20E+00    2.5     0.00091993      -796.5522700459  7.36E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00068160      -796.5548158193 -2.55E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00050327      -796.5596188006 -4.80E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00061541      -796.5617223886 -2.10E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00026027      -796.5629088763 -1.19E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00017464      -796.5632472892 -3.38E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00013294      -796.5643221677 -1.07E-03
    13 Broy./Diag. 0.20E+00    2.5     0.00007825      -796.5654394364 -1.12E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00003440      -796.5659783566 -5.39E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00002956      -796.5659940307 -1.57E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000903      -796.5660936425 -9.96E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00001099      -796.5661115592 -1.79E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000391      -796.5662173585 -1.06E-04
    19 Broy./Diag. 0.20E+00    2.6     0.00000329      -796.5662767353 -5.94E-05
    20 Broy./Diag. 0.20E+00    2.7     0.00000266      -796.5662853344 -8.60E-06
    21 Broy./Diag. 0.20E+00    2.7     0.00000158      -796.5662626870  2.26E-05
    22 Broy./Diag. 0.20E+00    2.7     0.00000150      -796.5662435942  1.91E-05
    23 Broy./Diag. 0.20E+00    2.7     0.00000079      -796.5662294674  1.41E-05

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


  Electronic density on regular grids:       -264.0000019257       -0.0000019257
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000019261
  Total charge density g-space grids:          -0.0000019261

  Overlap energy of the core charge distribution:               0.00000026155505
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.56460107564749
  Hartree energy:                                             273.34963906206411
  Exchange-correlation energy:                               -125.00032524602368
  Electronic entropic energy:                                  -0.00001697434925
  Fermi energy:                                                 0.08158785019905

  Total energy:                                              -796.56622946737991

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.060034                             -0.060034
       2     Au       1         11.080168                             -0.080168
       3     Au       1         10.956485                              0.043515
       4     Au       1         10.966580                              0.033420
       5     Au       1         11.060908                             -0.060908
       6     Au       1         10.958022                              0.041978
       7     Au       1         10.978276                              0.021724
       8     Au       1         10.976184                              0.023816
       9     Au       1         10.999741                              0.000259
      10     Au       1         10.913741                              0.086259
      11     Au       1         10.937951                              0.062049
      12     Au       1         10.925170                              0.074830
      13     Au       1         11.021675                             -0.021675
      14     Au       1         11.014438                             -0.014438
      15     Au       1         11.010498                             -0.010498
      16     Au       1         11.079386                             -0.079386
      17     Au       1         10.993144                              0.006856
      18     Au       1         10.916048                              0.083952
      19     Au       1         10.949713                              0.050287
      20     Au       1         10.927910                              0.072090
      21     Au       1         11.071312                             -0.071312
      22     Au       1         11.072213                             -0.072213
      23     Au       1         11.064814                             -0.064814
      24     Au       1         11.065588                             -0.065588
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.999                         0.001
      3       Au     1      11.000         10.993                         0.007
      4       Au     1      11.000         10.990                         0.010
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.981                         0.019
      7       Au     1      11.000         11.003                        -0.003
      8       Au     1      11.000         10.991                         0.009
      9       Au     1      11.000         10.987                         0.013
     10       Au     1      11.000         11.007                        -0.007
     11       Au     1      11.000         11.015                        -0.015
     12       Au     1      11.000         10.989                         0.011
     13       Au     1      11.000         11.004                        -0.004
     14       Au     1      11.000         11.010                        -0.010
     15       Au     1      11.000         10.998                         0.002
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         11.003                        -0.003
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.566223029161961


 --------  Informations at step =    44 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5662230292
  Real energy change         =        -0.0015230658
  Predicted change in energy =        -0.0012527359
  Scaling factor             =         0.7913998191
  Step size                  =         0.2732277367
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               61.941

  Convergence check :
  Max. step size             =         0.2732277367
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0746349134
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0044829142
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0014306306
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     45
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.02623969      -796.5616285349 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.02055355      -796.5006515548  6.10E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00444557      -796.5482304973 -4.76E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00790582      -796.5466084408  1.62E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00281055      -796.5584020763 -1.18E-02
     6 Broy./Diag. 0.20E+00    2.6     0.00091472      -796.5638086328 -5.41E-03
     7 Broy./Diag. 0.20E+00    2.8     0.00066959      -796.5641110474 -3.02E-04
     8 Broy./Diag. 0.20E+00    2.7     0.00065883      -796.5642655394 -1.54E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00035392      -796.5653167005 -1.05E-03
    10 Broy./Diag. 0.20E+00    2.8     0.00019755      -796.5658596008 -5.43E-04
    11 Broy./Diag. 0.20E+00    2.7     0.00020974      -796.5661920944 -3.32E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00011347      -796.5667354568 -5.43E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00007648      -796.5669654783 -2.30E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00005414      -796.5671007158 -1.35E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00003994      -796.5671856652 -8.49E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00001859      -796.5673407523 -1.55E-04
    17 Broy./Diag. 0.20E+00    2.5     0.00001561      -796.5674266952 -8.59E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000638      -796.5675046331 -7.79E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00000791      -796.5675233942 -1.88E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00001558      -796.5675389324 -1.55E-05
    21 Broy./Diag. 0.20E+00    2.6     0.00001390      -796.5675447745 -5.84E-06
    22 Broy./Diag. 0.20E+00    2.7     0.00000847      -796.5675607600 -1.60E-05
    23 Broy./Diag. 0.20E+00    2.8     0.00000474      -796.5675677288 -6.97E-06
    24 Broy./Diag. 0.20E+00    2.8     0.00000416      -796.5675744061 -6.68E-06
    25 Broy./Diag. 0.20E+00    2.7     0.00000340      -796.5675755495 -1.14E-06
    26 Broy./Diag. 0.20E+00    2.7     0.00000322      -796.5675695571  5.99E-06
    27 Broy./Diag. 0.20E+00    2.8     0.00000114      -796.5675632786  6.28E-06
    28 Broy./Diag. 0.20E+00    2.8     0.00000112      -796.5675635642 -2.86E-07
    29 Broy./Diag. 0.20E+00    2.5     0.00000093      -796.5675638828 -3.19E-07

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -263.9999999890        0.0000000110
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000106
  Total charge density g-space grids:           0.0000000106

  Overlap energy of the core charge distribution:               0.00000025805321
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.54467112229099
  Hartree energy:                                             273.35667275736949
  Exchange-correlation energy:                               -124.98876653745664
  Electronic entropic energy:                                  -0.00001383665506
  Fermi energy:                                                 0.08185759878830

  Total energy:                                              -796.56756388275323

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.057201                             -0.057201
       2     Au       1         11.082162                             -0.082162
       3     Au       1         10.952841                              0.047159
       4     Au       1         10.969473                              0.030527
       5     Au       1         11.064500                             -0.064500
       6     Au       1         10.966582                              0.033418
       7     Au       1         10.976701                              0.023299
       8     Au       1         10.973450                              0.026550
       9     Au       1         11.000005                             -0.000005
      10     Au       1         10.922816                              0.077184
      11     Au       1         10.930634                              0.069366
      12     Au       1         10.922244                              0.077756
      13     Au       1         11.019518                             -0.019518
      14     Au       1         11.013773                             -0.013773
      15     Au       1         11.006369                             -0.006369
      16     Au       1         11.080006                             -0.080006
      17     Au       1         10.991872                              0.008128
      18     Au       1         10.918285                              0.081715
      19     Au       1         10.950201                              0.049799
      20     Au       1         10.927490                              0.072510
      21     Au       1         11.072051                             -0.072051
      22     Au       1         11.071871                             -0.071871
      23     Au       1         11.064165                             -0.064165
      24     Au       1         11.065789                             -0.065789
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.047                        -0.047
      2       Au     1      11.000         10.997                         0.003
      3       Au     1      11.000         10.991                         0.009
      4       Au     1      11.000         10.993                         0.007
      5       Au     1      11.000         10.979                         0.021
      6       Au     1      11.000         10.986                         0.014
      7       Au     1      11.000         11.005                        -0.005
      8       Au     1      11.000         10.989                         0.011
      9       Au     1      11.000         10.991                         0.009
     10       Au     1      11.000         11.007                        -0.007
     11       Au     1      11.000         11.011                        -0.011
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         11.005                        -0.005
     14       Au     1      11.000         11.009                        -0.009
     15       Au     1      11.000         10.997                         0.003
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.001                        -0.001
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.003                        -0.003
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.567545717668509


 --------  Informations at step =    45 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5675457177
  Real energy change         =        -0.0013226885
  Predicted change in energy =        -0.0013054488
  Scaling factor             =         0.7913998191
  Step size                  =         0.1150954349
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               79.803

  Convergence check :
  Max. step size             =         0.1150954349
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0335075798
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0028768002
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0010578405
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     46
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.05101695      -796.5682545357 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.05267068      -796.4881188196  8.01E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00686261      -796.6032948366 -1.15E-01
     4 Broy./Diag. 0.20E+00    2.4     0.00358593      -796.5679567094  3.53E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00197190      -796.5595270863  8.43E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00109498      -796.5574379139  2.09E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00061326      -796.5592060432 -1.77E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00050776      -796.5621337599 -2.93E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00046918      -796.5641902976 -2.06E-03
    10 Broy./Diag. 0.20E+00    2.5     0.00024295      -796.5653647662 -1.17E-03
    11 Broy./Diag. 0.20E+00    2.5     0.00013323      -796.5658602627 -4.95E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00013884      -796.5665322530 -6.72E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00006023      -796.5677426165 -1.21E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00009096      -796.5680106266 -2.68E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00002236      -796.5683848119 -3.74E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00001834      -796.5683589161  2.59E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00003083      -796.5683859650 -2.70E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00002742      -796.5683767402  9.22E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00001541      -796.5683383142  3.84E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000225      -796.5682889576  4.94E-05
    21 Broy./Diag. 0.20E+00    2.4     0.00000194      -796.5682903075 -1.35E-06
    22 Broy./Diag. 0.20E+00    2.5     0.00000197      -796.5682830349  7.27E-06
    23 Broy./Diag. 0.20E+00    2.5     0.00000064      -796.5682854561 -2.42E-06

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


  Electronic density on regular grids:       -264.0000024493       -0.0000024493
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000024498
  Total charge density g-space grids:          -0.0000024498

  Overlap energy of the core charge distribution:               0.00000025806921
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.53274007790390
  Hartree energy:                                             273.37138643463913
  Exchange-correlation energy:                               -124.99227194896000
  Electronic entropic energy:                                  -0.00001263146879
  Fermi energy:                                                 0.08180738880585

  Total energy:                                              -796.56828545608141

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.057685                             -0.057685
       2     Au       1         11.083123                             -0.083123
       3     Au       1         10.954086                              0.045914
       4     Au       1         10.971199                              0.028801
       5     Au       1         11.067469                             -0.067469
       6     Au       1         10.961845                              0.038155
       7     Au       1         10.983734                              0.016266
       8     Au       1         10.969542                              0.030458
       9     Au       1         10.996854                              0.003146
      10     Au       1         10.925947                              0.074053
      11     Au       1         10.927306                              0.072694
      12     Au       1         10.913345                              0.086655
      13     Au       1         11.020276                             -0.020276
      14     Au       1         11.013929                             -0.013929
      15     Au       1         11.007730                             -0.007730
      16     Au       1         11.079648                             -0.079648
      17     Au       1         10.990856                              0.009144
      18     Au       1         10.921962                              0.078038
      19     Au       1         10.951166                              0.048834
      20     Au       1         10.927606                              0.072394
      21     Au       1         11.072252                             -0.072252
      22     Au       1         11.072396                             -0.072396
      23     Au       1         11.064182                             -0.064182
      24     Au       1         11.065862                             -0.065862
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.996                         0.004
      3       Au     1      11.000         10.992                         0.008
      4       Au     1      11.000         10.992                         0.008
      5       Au     1      11.000         10.979                         0.021
      6       Au     1      11.000         10.988                         0.012
      7       Au     1      11.000         11.005                        -0.005
      8       Au     1      11.000         10.987                         0.013
      9       Au     1      11.000         10.991                         0.009
     10       Au     1      11.000         11.008                        -0.008
     11       Au     1      11.000         11.009                        -0.009
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         11.006                        -0.006
     14       Au     1      11.000         11.009                        -0.009
     15       Au     1      11.000         10.998                         0.002
     16       Au     1      11.000         11.014                        -0.014
     17       Au     1      11.000         11.001                        -0.001
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.005                        -0.005
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.003                        -0.003
     22       Au     1      11.000         11.004                        -0.004
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.568275756232197


 --------  Informations at step =    46 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5682757562
  Real energy change         =        -0.0007300386
  Predicted change in energy =        -0.0004439301
  Scaling factor             =         0.7913998191
  Step size                  =         0.1493653604
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               60.770

  Convergence check :
  Max. step size             =         0.1493653604
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0462675119
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0033915622
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0010254486
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     47
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.16731317      -796.5650791852 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.16504241      -796.3081702694  2.57E-01
     3 Broy./Diag. 0.20E+00    2.3     0.01689682      -796.6431167094 -3.35E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01236407      -796.5580834886  8.50E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00639869      -796.5390221935  1.91E-02
     6 Broy./Diag. 0.20E+00    2.6     0.00422482      -796.5374920825  1.53E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00173700      -796.5470448389 -9.55E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00139435      -796.5540919590 -7.05E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00138612      -796.5579897897 -3.90E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00070235      -796.5614825823 -3.49E-03
    11 Broy./Diag. 0.20E+00    2.5     0.00048568      -796.5627190252 -1.24E-03
    12 Broy./Diag. 0.20E+00    2.5     0.00045172      -796.5642160767 -1.50E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00032442      -796.5674592616 -3.24E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00017859      -796.5698220293 -2.36E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00012901      -796.5705413797 -7.19E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00016856      -796.5704362427  1.05E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00009654      -796.5703053670  1.31E-04
    18 Broy./Diag. 0.20E+00    2.5     0.00003931      -796.5701988788  1.06E-04
    19 Broy./Diag. 0.20E+00    2.5     0.00002501      -796.5702447718 -4.59E-05
    20 Broy./Diag. 0.20E+00    2.5     0.00000981      -796.5702231312  2.16E-05
    21 Broy./Diag. 0.20E+00    2.5     0.00000605      -796.5702006149  2.25E-05
    22 Broy./Diag. 0.20E+00    2.4     0.00000487      -796.5701644939  3.61E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00000351      -796.5701417708  2.27E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00000445      -796.5701354754  6.30E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000388      -796.5701370677 -1.59E-06
    26 Broy./Diag. 0.20E+00    2.4     0.00000456      -796.5701322222  4.85E-06
    27 Broy./Diag. 0.20E+00    2.5     0.00000231      -796.5701174797  1.47E-05
    28 Broy./Diag. 0.20E+00    2.5     0.00000266      -796.5701010121  1.65E-05
    29 Broy./Diag. 0.20E+00    2.5     0.00000137      -796.5700893104  1.17E-05
    30 Broy./Diag. 0.20E+00    2.5     0.00000061      -796.5700881968  1.11E-06

  *** SCF run converged in    30 steps ***


  Electronic density on regular grids:       -264.0000003272       -0.0000003272
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000003276
  Total charge density g-space grids:          -0.0000003276

  Overlap energy of the core charge distribution:               0.00000027271376
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50246774394464
  Hartree energy:                                             273.40296932514963
  Exchange-correlation energy:                               -124.99538699533244
  Electronic entropic energy:                                  -0.00001089692393
  Fermi energy:                                                 0.08080386574161

  Total energy:                                              -796.57008819676378

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.059029                             -0.059029
       2     Au       1         11.084375                             -0.084375
       3     Au       1         10.959071                              0.040929
       4     Au       1         10.976843                              0.023157
       5     Au       1         11.075244                             -0.075244
       6     Au       1         10.951733                              0.048267
       7     Au       1         10.996869                              0.003131
       8     Au       1         10.964393                              0.035607
       9     Au       1         10.997043                              0.002957
      10     Au       1         10.927612                              0.072388
      11     Au       1         10.919548                              0.080452
      12     Au       1         10.877758                              0.122242
      13     Au       1         11.024976                             -0.024976
      14     Au       1         11.016784                             -0.016784
      15     Au       1         11.013049                             -0.013049
      16     Au       1         11.078547                             -0.078547
      17     Au       1         10.986123                              0.013877
      18     Au       1         10.933001                              0.066999
      19     Au       1         10.952707                              0.047293
      20     Au       1         10.928609                              0.071391
      21     Au       1         11.072498                             -0.072498
      22     Au       1         11.073667                             -0.073667
      23     Au       1         11.064417                             -0.064417
      24     Au       1         11.066102                             -0.066102
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.052                        -0.052
      2       Au     1      11.000         10.994                         0.006
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.992                         0.008
      5       Au     1      11.000         10.977                         0.023
      6       Au     1      11.000         10.991                         0.009
      7       Au     1      11.000         11.002                        -0.002
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.991                         0.009
     10       Au     1      11.000         11.013                        -0.013
     11       Au     1      11.000         11.008                        -0.008
     12       Au     1      11.000         10.984                         0.016
     13       Au     1      11.000         11.006                        -0.006
     14       Au     1      11.000         11.007                        -0.007
     15       Au     1      11.000         10.997                         0.003
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         11.000                         0.000
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.005                        -0.005
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.005                        -0.005
     23       Au     1      11.000         11.002                        -0.002
     24       Au     1      11.000         10.997                         0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.570086263469534


 --------  Informations at step =    47 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5700862635
  Real energy change         =        -0.0018105072
  Predicted change in energy =        -0.0013525670
  Scaling factor             =         0.7913998191
  Step size                  =         0.3180424066
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               78.243

  Convergence check :
  Max. step size             =         0.3180424066
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1007688158
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0043055792
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0012560928
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     48
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.08439588      -796.5681068895 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.08261323      -796.4724876901  9.56E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00935191      -796.6121243023 -1.40E-01
     4 Broy./Diag. 0.20E+00    2.4     0.00673143      -796.5624978806  4.96E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00211254      -796.5524605501  1.00E-02
     6 Broy./Diag. 0.20E+00    2.6     0.00153467      -796.5551091255 -2.65E-03
     7 Broy./Diag. 0.20E+00    2.7     0.00067550      -796.5608108975 -5.70E-03
     8 Broy./Diag. 0.20E+00    2.7     0.00048960      -796.5645562915 -3.75E-03
     9 Broy./Diag. 0.20E+00    2.7     0.00074483      -796.5655548172 -9.99E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00038440      -796.5669005978 -1.35E-03
    11 Broy./Diag. 0.20E+00    2.4     0.00035455      -796.5674511629 -5.51E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00022497      -796.5686784162 -1.23E-03
    13 Broy./Diag. 0.20E+00    2.6     0.00013198      -796.5704896906 -1.81E-03
    14 Broy./Diag. 0.20E+00    2.7     0.00009870      -796.5715519106 -1.06E-03
    15 Broy./Diag. 0.20E+00    2.5     0.00004654      -796.5717954761 -2.44E-04
    16 Broy./Diag. 0.20E+00    2.5     0.00007197      -796.5716691576  1.26E-04
    17 Broy./Diag. 0.20E+00    2.5     0.00004224      -796.5716431875  2.60E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00002289      -796.5716273324  1.59E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00001432      -796.5716738782 -4.65E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000466      -796.5716619420  1.19E-05
    21 Broy./Diag. 0.20E+00    2.4     0.00000284      -796.5716419937  1.99E-05
    22 Broy./Diag. 0.20E+00    2.4     0.00000232      -796.5716191023  2.29E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00000163      -796.5716083597  1.07E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00000189      -796.5716084133 -5.36E-08
    25 Broy./Diag. 0.20E+00    2.5     0.00000112      -796.5716123544 -3.94E-06
    26 Broy./Diag. 0.20E+00    2.5     0.00000168      -796.5716109130  1.44E-06
    27 Broy./Diag. 0.20E+00    2.5     0.00000112      -796.5716036938  7.22E-06
    28 Broy./Diag. 0.20E+00    2.4     0.00000126      -796.5715955380  8.16E-06
    29 Broy./Diag. 0.20E+00    2.4     0.00000093      -796.5715910339  4.50E-06

  *** SCF run converged in    29 steps ***


  Electronic density on regular grids:       -264.0000000926       -0.0000000926
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000931
  Total charge density g-space grids:          -0.0000000931

  Overlap energy of the core charge distribution:               0.00000029819931
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.48487223372643
  Hartree energy:                                             273.42164984299609
  Exchange-correlation energy:                               -124.99797481402305
  Electronic entropic energy:                                  -0.00001094847614
  Fermi energy:                                                 0.07942689421317

  Total energy:                                              -796.57159103386664

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.062703                             -0.062703
       2     Au       1         11.080489                             -0.080489
       3     Au       1         10.961317                              0.038683
       4     Au       1         10.984457                              0.015543
       5     Au       1         11.085877                             -0.085877
       6     Au       1         10.945857                              0.054143
       7     Au       1         10.998825                              0.001175
       8     Au       1         10.964442                              0.035558
       9     Au       1         11.004014                             -0.004014
      10     Au       1         10.927313                              0.072687
      11     Au       1         10.914358                              0.085642
      12     Au       1         10.843907                              0.156093
      13     Au       1         11.029991                             -0.029991
      14     Au       1         11.019837                             -0.019837
      15     Au       1         11.014186                             -0.014186
      16     Au       1         11.078679                             -0.078679
      17     Au       1         10.980210                              0.019790
      18     Au       1         10.943133                              0.056867
      19     Au       1         10.952518                              0.047482
      20     Au       1         10.929932                              0.070068
      21     Au       1         11.072395                             -0.072395
      22     Au       1         11.073640                             -0.073640
      23     Au       1         11.065103                             -0.065103
      24     Au       1         11.066818                             -0.066818
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.055                        -0.055
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         11.000                         0.000
      4       Au     1      11.000         10.991                         0.009
      5       Au     1      11.000         10.976                         0.024
      6       Au     1      11.000         10.992                         0.008
      7       Au     1      11.000         11.001                        -0.001
      8       Au     1      11.000         10.982                         0.018
      9       Au     1      11.000         10.993                         0.007
     10       Au     1      11.000         11.015                        -0.015
     11       Au     1      11.000         11.011                        -0.011
     12       Au     1      11.000         10.982                         0.018
     13       Au     1      11.000         11.005                        -0.005
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.015                        -0.015
     17       Au     1      11.000         10.999                         0.001
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.005                        -0.005
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.005                        -0.005
     23       Au     1      11.000         11.001                        -0.001
     24       Au     1      11.000         10.998                         0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.571588984242339


 --------  Informations at step =    48 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5715889842
  Real energy change         =        -0.0015027208
  Predicted change in energy =        -0.0010420914
  Scaling factor             =         0.7913998191
  Step size                  =         0.2402466793
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               77.244

  Convergence check :
  Max. step size             =         0.2402466793
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0656061445
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0073033429
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0017602721
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     49
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.05705389      -796.5700489652 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.04363263      -796.5385557793  3.15E-02
     3 Broy./Diag. 0.20E+00    2.5     0.00667962      -796.6028374655 -6.43E-02
     4 Broy./Diag. 0.20E+00    2.6     0.00858988      -796.5699663897  3.29E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00117894      -796.5620714878  7.89E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00029159      -796.5659967224 -3.93E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00034770      -796.5688904639 -2.89E-03
     8 Broy./Diag. 0.20E+00    2.6     0.00008109      -796.5706620786 -1.77E-03
     9 Broy./Diag. 0.20E+00    2.7     0.00014653      -796.5708524094 -1.90E-04
    10 Broy./Diag. 0.20E+00    2.8     0.00009026      -796.5711528283 -3.00E-04
    11 Broy./Diag. 0.20E+00    2.7     0.00019096      -796.5710993357  5.35E-05
    12 Broy./Diag. 0.20E+00    2.7     0.00014297      -796.5717038352 -6.04E-04
    13 Broy./Diag. 0.20E+00    2.8     0.00007418      -796.5727278777 -1.02E-03
    14 Broy./Diag. 0.20E+00    2.7     0.00005534      -796.5733339889 -6.06E-04
    15 Broy./Diag. 0.20E+00    2.7     0.00002153      -796.5735653238 -2.31E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00001441      -796.5735177068  4.76E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00001581      -796.5735354963 -1.78E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00001279      -796.5735275384  7.96E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000692      -796.5735382443 -1.07E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000238      -796.5735186398  1.96E-05
    21 Broy./Diag. 0.20E+00    2.4     0.00000131      -796.5735010851  1.76E-05
    22 Broy./Diag. 0.20E+00    2.4     0.00000079      -796.5734888312  1.23E-05

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -264.0000000928       -0.0000000928
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000933
  Total charge density g-space grids:          -0.0000000933

  Overlap energy of the core charge distribution:               0.00000032092254
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46852949746324
  Hartree energy:                                             273.43581939433011
  Exchange-correlation energy:                               -124.99769864976960
  Electronic entropic energy:                                  -0.00001174786205
  Fermi energy:                                                 0.07805173221540

  Total energy:                                              -796.57348883123018

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065823                             -0.065823
       2     Au       1         11.075159                             -0.075159
       3     Au       1         10.962079                              0.037921
       4     Au       1         10.993698                              0.006302
       5     Au       1         11.094250                             -0.094250
       6     Au       1         10.945596                              0.054404
       7     Au       1         10.992803                              0.007197
       8     Au       1         10.966151                              0.033849
       9     Au       1         11.016733                             -0.016733
      10     Au       1         10.929288                              0.070712
      11     Au       1         10.909911                              0.090089
      12     Au       1         10.811096                              0.188904
      13     Au       1         11.035087                             -0.035087
      14     Au       1         11.025221                             -0.025221
      15     Au       1         11.009954                             -0.009954
      16     Au       1         11.080043                             -0.080043
      17     Au       1         10.971866                              0.028134
      18     Au       1         10.952863                              0.047137
      19     Au       1         10.950903                              0.049097
      20     Au       1         10.932406                              0.067594
      21     Au       1         11.072081                             -0.072081
      22     Au       1         11.072699                             -0.072699
      23     Au       1         11.066354                             -0.066354
      24     Au       1         11.067936                             -0.067936
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.057                        -0.057
      2       Au     1      11.000         10.991                         0.009
      3       Au     1      11.000         11.002                        -0.002
      4       Au     1      11.000         10.988                         0.012
      5       Au     1      11.000         10.976                         0.024
      6       Au     1      11.000         10.995                         0.005
      7       Au     1      11.000         11.002                        -0.002
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         11.018                        -0.018
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.982                         0.018
     13       Au     1      11.000         11.003                        -0.003
     14       Au     1      11.000         11.001                        -0.001
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         11.014                        -0.014
     17       Au     1      11.000         11.000                         0.000
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.005                        -0.005
     20       Au     1      11.000         10.987                         0.013
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.573493870411539


 --------  Informations at step =    49 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5734938704
  Real energy change         =        -0.0019048862
  Predicted change in energy =        -0.0015079101
  Scaling factor             =         0.7913998191
  Step size                  =         0.2358678085
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               61.329

  Convergence check :
  Max. step size             =         0.2358678085
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0618904346
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0091612968
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0020481478
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     50
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.05441514      -796.5735625858 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.4     0.05205672      -796.6400121069 -6.64E-02
     3 Broy./Diag. 0.20E+00    2.6     0.00850341      -796.5476938182  9.23E-02
     4 Broy./Diag. 0.20E+00    2.7     0.00691768      -796.5741936088 -2.65E-02
     5 Broy./Diag. 0.20E+00    2.7     0.00266948      -796.5817635378 -7.57E-03
     6 Broy./Diag. 0.20E+00    2.7     0.00088651      -796.5888922235 -7.13E-03
     7 Broy./Diag. 0.20E+00    2.7     0.00070674      -796.5857314822  3.16E-03
     8 Broy./Diag. 0.20E+00    2.7     0.00048703      -796.5816586622  4.07E-03
     9 Broy./Diag. 0.20E+00    2.8     0.00061123      -796.5799835947  1.68E-03
    10 Broy./Diag. 0.20E+00    2.7     0.00037759      -796.5789643243  1.02E-03
    11 Broy./Diag. 0.20E+00    2.7     0.00032390      -796.5788311694  1.33E-04
    12 Broy./Diag. 0.20E+00    2.7     0.00024112      -796.5783573744  4.74E-04
    13 Broy./Diag. 0.20E+00    2.8     0.00013250      -796.5771502841  1.21E-03
    14 Broy./Diag. 0.20E+00    2.7     0.00011505      -796.5761577601  9.93E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00005060      -796.5755243973  6.33E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00005689      -796.5756091549 -8.48E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00003731      -796.5756467930 -3.76E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00001921      -796.5756771059 -3.03E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00001186      -796.5756189004  5.82E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000712      -796.5756129150  5.99E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000600      -796.5756300376 -1.71E-05
    22 Broy./Diag. 0.20E+00    2.5     0.00000319      -796.5756555882 -2.56E-05
    23 Broy./Diag. 0.20E+00    2.5     0.00000274      -796.5756681966 -1.26E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00000199      -796.5756748116 -6.61E-06
    25 Broy./Diag. 0.20E+00    2.5     0.00000091      -796.5756738879  9.24E-07

  *** SCF run converged in    25 steps ***


  Electronic density on regular grids:       -264.0000005782       -0.0000005782
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000005787
  Total charge density g-space grids:          -0.0000005787

  Overlap energy of the core charge distribution:               0.00000031824733
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46019423940515
  Hartree energy:                                             273.43130228583163
  Exchange-correlation energy:                               -124.98703109602786
  Electronic entropic energy:                                  -0.00001198901111
  Fermi energy:                                                 0.07794399803310

  Total energy:                                              -796.57567388791881

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.067065                             -0.067065
       2     Au       1         11.070436                             -0.070436
       3     Au       1         10.959254                              0.040746
       4     Au       1         10.999525                              0.000475
       5     Au       1         11.088575                             -0.088575
       6     Au       1         10.954462                              0.045538
       7     Au       1         10.975928                              0.024072
       8     Au       1         10.972378                              0.027622
       9     Au       1         11.026778                             -0.026778
      10     Au       1         10.927377                              0.072623
      11     Au       1         10.914579                              0.085421
      12     Au       1         10.812670                              0.187330
      13     Au       1         11.032689                             -0.032689
      14     Au       1         11.023069                             -0.023069
      15     Au       1         11.009587                             -0.009587
      16     Au       1         11.080265                             -0.080265
      17     Au       1         10.970852                              0.029148
      18     Au       1         10.952461                              0.047539
      19     Au       1         10.948920                              0.051080
      20     Au       1         10.934318                              0.065682
      21     Au       1         11.071672                             -0.071672
      22     Au       1         11.072694                             -0.072694
      23     Au       1         11.066312                             -0.066312
      24     Au       1         11.068137                             -0.068137
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.056                        -0.056
      2       Au     1      11.000         10.991                         0.009
      3       Au     1      11.000         11.000                         0.000
      4       Au     1      11.000         10.985                         0.015
      5       Au     1      11.000         10.976                         0.024
      6       Au     1      11.000         10.994                         0.006
      7       Au     1      11.000         11.005                        -0.005
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         11.016                        -0.016
     11       Au     1      11.000         11.012                        -0.012
     12       Au     1      11.000         10.983                         0.017
     13       Au     1      11.000         11.002                        -0.002
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.014                        -0.014
     17       Au     1      11.000         11.000                         0.000
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.986                         0.014
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         10.999                         0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.575685773314035


 --------  Informations at step =    50 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5756857733
  Real energy change         =        -0.0021919029
  Predicted change in energy =        -0.0018194862
  Scaling factor             =         0.7913998191
  Step size                  =         0.2543903847
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               69.600

  Convergence check :
  Max. step size             =         0.2543903847
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0698649031
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0064687670
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0016375114
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     51
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.05961850      -796.5868049682 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.06364234      -796.5101392683  7.67E-02
     3 Broy./Diag. 0.20E+00    2.4     0.01177989      -796.6285888033 -1.18E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01511063      -796.5691731938  5.94E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00376998      -796.5530583906  1.61E-02
     6 Broy./Diag. 0.20E+00    2.5     0.00207433      -796.5545881737 -1.53E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00150910      -796.5643002846 -9.71E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00106690      -796.5716723035 -7.37E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00098100      -796.5725528965 -8.81E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00045571      -796.5723820291  1.71E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00032330      -796.5729453294 -5.63E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00036131      -796.5741209036 -1.18E-03
    13 Broy./Diag. 0.20E+00    2.4     0.00024375      -796.5760422721 -1.92E-03
    14 Broy./Diag. 0.20E+00    2.5     0.00017401      -796.5771411764 -1.10E-03
    15 Broy./Diag. 0.20E+00    2.4     0.00006849      -796.5774685430 -3.27E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00008910      -796.5772811979  1.87E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00007767      -796.5772394360  4.18E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00002585      -796.5772642180 -2.48E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00002597      -796.5774270480 -1.63E-04
    20 Broy./Diag. 0.20E+00    2.4     0.00002613      -796.5774836601 -5.66E-05
    21 Broy./Diag. 0.20E+00    2.5     0.00002752      -796.5774483198  3.53E-05
    22 Broy./Diag. 0.20E+00    2.7     0.00001445      -796.5773818111  6.65E-05
    23 Broy./Diag. 0.20E+00    2.5     0.00000872      -796.5773516315  3.02E-05
    24 Broy./Diag. 0.20E+00    2.4     0.00000869      -796.5773536034 -1.97E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000433      -796.5773828008 -2.92E-05
    26 Broy./Diag. 0.20E+00    2.5     0.00000349      -796.5773856220 -2.82E-06
    27 Broy./Diag. 0.20E+00    2.5     0.00000178      -796.5773752639  1.04E-05
    28 Broy./Diag. 0.20E+00    2.5     0.00000162      -796.5773597710  1.55E-05
    29 Broy./Diag. 0.20E+00    2.5     0.00000109      -796.5773515585  8.21E-06
    30 Broy./Diag. 0.20E+00    2.5     0.00000067      -796.5773521086 -5.50E-07

  *** SCF run converged in    30 steps ***


  Electronic density on regular grids:       -264.0000004900       -0.0000004900
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000004905
  Total charge density g-space grids:          -0.0000004905

  Overlap energy of the core charge distribution:               0.00000032627221
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46972569825488
  Hartree energy:                                             273.44558143104496
  Exchange-correlation energy:                               -125.01251889880474
  Electronic entropic energy:                                  -0.00001301904618
  Fermi energy:                                                 0.07851092770198

  Total energy:                                              -796.57735210855174

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.066667                             -0.066667
       2     Au       1         11.073617                             -0.073617
       3     Au       1         10.953631                              0.046369
       4     Au       1         11.005296                             -0.005296
       5     Au       1         11.093682                             -0.093682
       6     Au       1         10.960853                              0.039147
       7     Au       1         10.968653                              0.031347
       8     Au       1         10.967886                              0.032114
       9     Au       1         11.022365                             -0.022365
      10     Au       1         10.930969                              0.069031
      11     Au       1         10.921054                              0.078946
      12     Au       1         10.796745                              0.203255
      13     Au       1         11.030254                             -0.030254
      14     Au       1         11.024942                             -0.024942
      15     Au       1         11.005974                             -0.005974
      16     Au       1         11.084913                             -0.084913
      17     Au       1         10.965818                              0.034182
      18     Au       1         10.960175                              0.039825
      19     Au       1         10.949522                              0.050478
      20     Au       1         10.934905                              0.065095
      21     Au       1         11.071234                             -0.071234
      22     Au       1         11.072961                             -0.072961
      23     Au       1         11.067662                             -0.067662
      24     Au       1         11.070224                             -0.070224
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.054                        -0.054
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.981                         0.019
      5       Au     1      11.000         10.978                         0.022
      6       Au     1      11.000         10.997                         0.003
      7       Au     1      11.000         11.007                        -0.007
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         11.016                        -0.016
     11       Au     1      11.000         11.012                        -0.012
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         11.000                        -0.000
     14       Au     1      11.000         11.001                        -0.001
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.014                        -0.014
     17       Au     1      11.000         11.001                        -0.001
     18       Au     1      11.000         10.994                         0.006
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                         0.000
     24       Au     1      11.000         11.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.577341532854234


 --------  Informations at step =    51 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5773415329
  Real energy change         =        -0.0016557595
  Predicted change in energy =        -0.0017622819
  Scaling factor             =         0.7913998191
  Step size                  =         0.2030946012
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               78.232

  Convergence check :
  Max. step size             =         0.2030946012
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0772026424
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0070596346
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0014251083
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     52
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.02552690      -796.5758699367 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.02077400      -796.5211890265  5.47E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00461944      -796.5618383147 -4.06E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00589219      -796.5612666751  5.72E-04
     5 Broy./Diag. 0.20E+00    2.4     0.00309686      -796.5710895353 -9.82E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00066355      -796.5749986579 -3.91E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00051354      -796.5757736987 -7.75E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00048375      -796.5763336718 -5.60E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00025700      -796.5768280399 -4.94E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00016957      -796.5770651151 -2.37E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00015750      -796.5773349693 -2.70E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00009855      -796.5777106896 -3.76E-04
    13 Broy./Diag. 0.20E+00    2.6     0.00006451      -796.5778432336 -1.33E-04
    14 Broy./Diag. 0.20E+00    2.7     0.00004443      -796.5779091287 -6.59E-05
    15 Broy./Diag. 0.20E+00    2.8     0.00003612      -796.5779409908 -3.19E-05
    16 Broy./Diag. 0.20E+00    2.7     0.00001577      -796.5780464950 -1.06E-04
    17 Broy./Diag. 0.20E+00    2.7     0.00001159      -796.5781127611 -6.63E-05
    18 Broy./Diag. 0.20E+00    2.7     0.00000650      -796.5781581083 -4.53E-05
    19 Broy./Diag. 0.20E+00    2.5     0.00000775      -796.5781661167 -8.01E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000864      -796.5781744249 -8.31E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000839      -796.5781699975  4.43E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000496      -796.5781769164 -6.92E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000262      -796.5781830061 -6.09E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00000145      -796.5781894623 -6.46E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000107      -796.5781935207 -4.06E-06
    26 Broy./Diag. 0.20E+00    2.4     0.00000056      -796.5781951552 -1.63E-06

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:       -264.0000000307       -0.0000000307
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000311
  Total charge density g-space grids:          -0.0000000311

  Overlap energy of the core charge distribution:               0.00000030401091
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.45860145789987
  Hartree energy:                                             273.44832744051155
  Exchange-correlation energy:                               -125.00498314551245
  Electronic entropic energy:                                  -0.00001356570606
  Fermi energy:                                                 0.07914748306161

  Total energy:                                              -796.57819515517735

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064652                             -0.064652
       2     Au       1         11.079748                             -0.079748
       3     Au       1         10.950775                              0.049225
       4     Au       1         10.996512                              0.003488
       5     Au       1         11.097757                             -0.097757
       6     Au       1         10.962464                              0.037536
       7     Au       1         10.965672                              0.034328
       8     Au       1         10.967902                              0.032098
       9     Au       1         11.022356                             -0.022356
      10     Au       1         10.921485                              0.078515
      11     Au       1         10.928491                              0.071509
      12     Au       1         10.808588                              0.191412
      13     Au       1         11.025681                             -0.025681
      14     Au       1         11.021617                             -0.021617
      15     Au       1         11.010089                             -0.010089
      16     Au       1         11.084455                             -0.084455
      17     Au       1         10.969892                              0.030108
      18     Au       1         10.956524                              0.043476
      19     Au       1         10.949565                              0.050435
      20     Au       1         10.933692                              0.066308
      21     Au       1         11.071168                             -0.071168
      22     Au       1         11.073844                             -0.073844
      23     Au       1         11.067323                             -0.067323
      24     Au       1         11.069747                             -0.069747
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.051                        -0.051
      2       Au     1      11.000         10.995                         0.005
      3       Au     1      11.000         10.994                         0.006
      4       Au     1      11.000         10.981                         0.019
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.996                         0.004
      7       Au     1      11.000         11.006                        -0.006
      8       Au     1      11.000         10.985                         0.015
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         11.015                        -0.015
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         11.001                        -0.001
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.001                        -0.001
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.005                        -0.005
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         11.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.578187176149527


 --------  Informations at step =    52 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5781871761
  Real energy change         =        -0.0008456433
  Predicted change in energy =        -0.0010013323
  Scaling factor             =         0.7913998191
  Step size                  =         0.1116967711
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               70.096

  Convergence check :
  Max. step size             =         0.1116967711
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0358451401
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0036404193
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0011505834
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     53
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01151795      -796.5781122266 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.00289910      -796.5810171655 -2.90E-03
     3 Broy./Diag. 0.20E+00    2.3     0.00160870      -796.5847002094 -3.68E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00083050      -796.5796529941  5.05E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00067466      -796.5790024261  6.51E-04
     6 Broy./Diag. 0.20E+00    2.5     0.00016500      -796.5782840723  7.18E-04
     7 Broy./Diag. 0.20E+00    2.5     0.00013565      -796.5785533276 -2.69E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00006245      -796.5787088525 -1.56E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00004343      -796.5787274767 -1.86E-05
    10 Broy./Diag. 0.20E+00    2.5     0.00002141      -796.5787133306  1.41E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00002495      -796.5786929173  2.04E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00002785      -796.5786646220  2.83E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00001252      -796.5786955794 -3.10E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00000756      -796.5787354289 -3.98E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000263      -796.5787802563 -4.48E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000298      -796.5787914125 -1.12E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000449      -796.5788095361 -1.81E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000402      -796.5788169544 -7.42E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000359      -796.5788398029 -2.28E-05
    20 Broy./Diag. 0.20E+00    2.5     0.00000336      -796.5788512650 -1.15E-05
    21 Broy./Diag. 0.20E+00    2.8     0.00000372      -796.5788560286 -4.76E-06
    22 Broy./Diag. 0.20E+00    2.7     0.00000147      -796.5788546413  1.39E-06
    23 Broy./Diag. 0.20E+00    2.8     0.00000082      -796.5788536773  9.64E-07

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


  Electronic density on regular grids:       -263.9999999780        0.0000000220
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000215
  Total charge density g-space grids:           0.0000000215

  Overlap energy of the core charge distribution:               0.00000030419992
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.44919012737495
  Hartree energy:                                             273.45475201080217
  Exchange-correlation energy:                               -125.00265420778871
  Electronic entropic energy:                                  -0.00001426558380
  Fermi energy:                                                 0.07896330892034

  Total energy:                                              -796.57885367731228

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065917                             -0.065917
       2     Au       1         11.082310                             -0.082310
       3     Au       1         10.950150                              0.049850
       4     Au       1         10.993749                              0.006251
       5     Au       1         11.093427                             -0.093427
       6     Au       1         10.962663                              0.037337
       7     Au       1         10.968659                              0.031341
       8     Au       1         10.966887                              0.033113
       9     Au       1         11.030539                             -0.030539
      10     Au       1         10.918799                              0.081201
      11     Au       1         10.927567                              0.072433
      12     Au       1         10.804930                              0.195070
      13     Au       1         11.026140                             -0.026140
      14     Au       1         11.023214                             -0.023214
      15     Au       1         11.007709                             -0.007709
      16     Au       1         11.085476                             -0.085476
      17     Au       1         10.967598                              0.032402
      18     Au       1         10.958645                              0.041355
      19     Au       1         10.949113                              0.050887
      20     Au       1         10.934150                              0.065850
      21     Au       1         11.071069                             -0.071069
      22     Au       1         11.073308                             -0.073308
      23     Au       1         11.067896                             -0.067896
      24     Au       1         11.070085                             -0.070085
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.052                        -0.052
      2       Au     1      11.000         10.996                         0.004
      3       Au     1      11.000         10.995                         0.005
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.981                         0.019
      6       Au     1      11.000         10.996                         0.004
      7       Au     1      11.000         11.007                        -0.007
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         11.016                        -0.016
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         11.000                        -0.000
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.001                        -0.001
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                        -0.000
     24       Au     1      11.000         11.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.578856521581883


 --------  Informations at step =    53 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5788565216
  Real energy change         =        -0.0006693454
  Predicted change in energy =        -0.0005874113
  Scaling factor             =         0.7913998191
  Step size                  =         0.0893154302
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               62.172

  Convergence check :
  Max. step size             =         0.0893154302
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0252146206
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0034849730
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0010185509
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     54
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01532964      -796.5796060631 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.01677544      -796.5512678693  2.83E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00225811      -796.5808624214 -2.96E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00355382      -796.5726174427  8.24E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00131923      -796.5737607693 -1.14E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00052587      -796.5756584661 -1.90E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00038038      -796.5769298637 -1.27E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00027727      -796.5778522920 -9.22E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00016664      -796.5782617317 -4.09E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00009261      -796.5783330869 -7.14E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00007874      -796.5784465930 -1.14E-04
    12 Broy./Diag. 0.20E+00    2.7     0.00008761      -796.5786633164 -2.17E-04
    13 Broy./Diag. 0.20E+00    2.7     0.00004795      -796.5789761137 -3.13E-04
    14 Broy./Diag. 0.20E+00    2.8     0.00004736      -796.5790884202 -1.12E-04
    15 Broy./Diag. 0.20E+00    2.7     0.00002027      -796.5791750081 -8.66E-05
    16 Broy./Diag. 0.20E+00    2.8     0.00001221      -796.5791950181 -2.00E-05
    17 Broy./Diag. 0.20E+00    2.7     0.00001038      -796.5792365208 -4.15E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00001018      -796.5792649278 -2.84E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00001142      -796.5792797020 -1.48E-05
    20 Broy./Diag. 0.20E+00    2.5     0.00000592      -796.5792743244  5.38E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000504      -796.5792690974  5.23E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000403      -796.5792639784  5.12E-06
    23 Broy./Diag. 0.20E+00    2.5     0.00000314      -796.5792651859 -1.21E-06
    24 Broy./Diag. 0.20E+00    2.5     0.00000247      -796.5792670850 -1.90E-06
    25 Broy./Diag. 0.20E+00    2.5     0.00000181      -796.5792689823 -1.90E-06
    26 Broy./Diag. 0.20E+00    2.5     0.00000166      -796.5792663734  2.61E-06
    27 Broy./Diag. 0.20E+00    2.5     0.00000112      -796.5792632886  3.08E-06
    28 Broy./Diag. 0.20E+00    2.4     0.00000088      -796.5792611435  2.15E-06

  *** SCF run converged in    28 steps ***


  Electronic density on regular grids:       -264.0000000703       -0.0000000703
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000708
  Total charge density g-space grids:          -0.0000000708

  Overlap energy of the core charge distribution:               0.00000028803049
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.44652941837353
  Hartree energy:                                             273.45707819743285
  Exchange-correlation energy:                               -125.00272701868799
  Electronic entropic energy:                                  -0.00001438228909
  Fermi energy:                                                 0.07915078029017

  Total energy:                                              -796.57926114345150

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065250                             -0.065250
       2     Au       1         11.083244                             -0.083244
       3     Au       1         10.950947                              0.049053
       4     Au       1         10.993985                              0.006015
       5     Au       1         11.091178                             -0.091178
       6     Au       1         10.965065                              0.034935
       7     Au       1         10.965876                              0.034124
       8     Au       1         10.964577                              0.035423
       9     Au       1         11.033630                             -0.033630
      10     Au       1         10.920720                              0.079280
      11     Au       1         10.928909                              0.071091
      12     Au       1         10.803126                              0.196874
      13     Au       1         11.023871                             -0.023871
      14     Au       1         11.024131                             -0.024131
      15     Au       1         11.006732                             -0.006732
      16     Au       1         11.086734                             -0.086734
      17     Au       1         10.966507                              0.033493
      18     Au       1         10.959229                              0.040771
      19     Au       1         10.949426                              0.050574
      20     Au       1         10.934200                              0.065800
      21     Au       1         11.071097                             -0.071097
      22     Au       1         11.073153                             -0.073153
      23     Au       1         11.068175                             -0.068175
      24     Au       1         11.070238                             -0.070238
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.997                         0.003
      3       Au     1      11.000         10.995                         0.005
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.981                         0.019
      6       Au     1      11.000         10.996                         0.004
      7       Au     1      11.000         11.006                        -0.006
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         11.016                        -0.016
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         11.001                        -0.001
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.001                        -0.001
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                         0.000
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.579252742232939


 --------  Informations at step =    54 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5792527422
  Real energy change         =        -0.0003962207
  Predicted change in energy =        -0.0002882358
  Scaling factor             =         0.7913998191
  Step size                  =         0.0487794687
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               75.124

  Convergence check :
  Max. step size             =         0.0487794687
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0135727412
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0022259892
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006329570
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     55
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.01348467      -796.5814157662 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.00655817      -796.5970350019 -1.56E-02
     3 Broy./Diag. 0.20E+00    2.5     0.00360097      -796.5827683853  1.43E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00147071      -796.5788793661  3.89E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00092011      -796.5764587192  2.42E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00020377      -796.5779741286 -1.52E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00009391      -796.5794503644 -1.48E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00011270      -796.5797822858 -3.32E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00006597      -796.5796679840  1.14E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00004946      -796.5796227525  4.52E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00004292      -796.5795957362  2.70E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00003588      -796.5796297828 -3.40E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00001897      -796.5796504898 -2.07E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00001378      -796.5796706071 -2.01E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000305      -796.5796378436  3.28E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000267      -796.5795884832  4.94E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000392      -796.5795461270  4.24E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000481      -796.5795389284  7.20E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000457      -796.5795272449  1.17E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000371      -796.5795243016  2.94E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000461      -796.5795161987  8.10E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000187      -796.5795078430  8.36E-06
    23 Broy./Diag. 0.20E+00    2.6     0.00000150      -796.5795031293  4.71E-06
    24 Broy./Diag. 0.20E+00    2.5     0.00000097      -796.5795018011  1.33E-06

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -263.9999999702        0.0000000298
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000293
  Total charge density g-space grids:           0.0000000293

  Overlap energy of the core charge distribution:               0.00000029104435
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.45317483187051
  Hartree energy:                                             273.45545743786431
  Exchange-correlation energy:                               -125.00799209557032
  Electronic entropic energy:                                  -0.00001461999285
  Fermi energy:                                                 0.07935253929210

  Total energy:                                              -796.57950180111345

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065010                             -0.065010
       2     Au       1         11.083222                             -0.083222
       3     Au       1         10.951430                              0.048570
       4     Au       1         10.995816                              0.004184
       5     Au       1         11.090061                             -0.090061
       6     Au       1         10.964882                              0.035118
       7     Au       1         10.961644                              0.038356
       8     Au       1         10.963735                              0.036265
       9     Au       1         11.035760                             -0.035760
      10     Au       1         10.923401                              0.076599
      11     Au       1         10.930041                              0.069959
      12     Au       1         10.802967                              0.197033
      13     Au       1         11.020912                             -0.020912
      14     Au       1         11.024016                             -0.024016
      15     Au       1         11.006486                             -0.006486
      16     Au       1         11.088227                             -0.088227
      17     Au       1         10.966560                              0.033440
      18     Au       1         10.959213                              0.040787
      19     Au       1         10.949493                              0.050507
      20     Au       1         10.934083                              0.065917
      21     Au       1         11.071040                             -0.071040
      22     Au       1         11.073163                             -0.073163
      23     Au       1         11.068266                             -0.068266
      24     Au       1         11.070573                             -0.070573
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.996                         0.004
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.981                         0.019
      6       Au     1      11.000         10.996                         0.004
      7       Au     1      11.000         11.005                        -0.005
      8       Au     1      11.000         10.985                         0.015
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         11.015                        -0.015
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         11.001                        -0.001
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.001                        -0.001
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                         0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                         0.000
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.579501563418489


 --------  Informations at step =    55 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5795015634
  Real energy change         =        -0.0002488212
  Predicted change in energy =        -0.0002005801
  Scaling factor             =         0.7913998191
  Step size                  =         0.0686030337
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               63.955

  Convergence check :
  Max. step size             =         0.0686030337
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0158956303
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0016002376
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004875717
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     56
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.7     0.01027659      -796.5799382796 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.5     0.01100807      -796.5959921120 -1.61E-02
     3 Broy./Diag. 0.20E+00    2.6     0.00147394      -796.5759350924  2.01E-02
     4 Broy./Diag. 0.20E+00    2.7     0.00138746      -796.5801860095 -4.25E-03
     5 Broy./Diag. 0.20E+00    2.7     0.00038939      -796.5805744900 -3.88E-04
     6 Broy./Diag. 0.20E+00    2.8     0.00011681      -796.5813749526 -8.00E-04
     7 Broy./Diag. 0.20E+00    2.7     0.00011942      -796.5811937716  1.81E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00010825      -796.5807847522  4.09E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00007872      -796.5804172722  3.67E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00006348      -796.5802615989  1.56E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00003941      -796.5801366006  1.25E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00004556      -796.5800631063  7.35E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00001671      -796.5798543892  2.09E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00001919      -796.5797698573  8.45E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000574      -796.5796705576  9.93E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000801      -796.5796508530  1.97E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000566      -796.5796414739  9.38E-06
    18 Broy./Diag. 0.20E+00    2.5     0.00000366      -796.5796467894 -5.32E-06
    19 Broy./Diag. 0.20E+00    2.7     0.00000297      -796.5796476107 -8.21E-07
    20 Broy./Diag. 0.20E+00    2.7     0.00000140      -796.5796506483 -3.04E-06
    21 Broy./Diag. 0.20E+00    2.8     0.00000160      -796.5796515886 -9.40E-07
    22 Broy./Diag. 0.20E+00    2.8     0.00000053      -796.5796557060 -4.12E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999999010        0.0000000990
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000985
  Total charge density g-space grids:           0.0000000985

  Overlap energy of the core charge distribution:               0.00000028645295
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.45609323285055
  Hartree energy:                                             273.45285212577352
  Exchange-correlation energy:                               -125.00845909637093
  Electronic entropic energy:                                  -0.00001460834807
  Fermi energy:                                                 0.07935718753898

  Total energy:                                              -796.57965570600436

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065191                             -0.065191
       2     Au       1         11.082870                             -0.082870
       3     Au       1         10.951683                              0.048317
       4     Au       1         10.996503                              0.003497
       5     Au       1         11.088883                             -0.088883
       6     Au       1         10.965060                              0.034940
       7     Au       1         10.958320                              0.041680
       8     Au       1         10.964182                              0.035818
       9     Au       1         11.037642                             -0.037642
      10     Au       1         10.924264                              0.075736
      11     Au       1         10.931126                              0.068874
      12     Au       1         10.802610                              0.197390
      13     Au       1         11.018789                             -0.018789
      14     Au       1         11.024446                             -0.024446
      15     Au       1         11.007258                             -0.007258
      16     Au       1         11.089002                             -0.089002
      17     Au       1         10.966789                              0.033211
      18     Au       1         10.958789                              0.041211
      19     Au       1         10.949413                              0.050587
      20     Au       1         10.934106                              0.065894
      21     Au       1         11.071010                             -0.071010
      22     Au       1         11.073226                             -0.073226
      23     Au       1         11.068192                             -0.068192
      24     Au       1         11.070646                             -0.070646
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.996                         0.004
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.995                         0.005
      7       Au     1      11.000         11.004                        -0.004
      8       Au     1      11.000         10.986                         0.014
      9       Au     1      11.000         11.000                         0.000
     10       Au     1      11.000         11.015                        -0.015
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         11.001                        -0.001
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.994                         0.006
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.993                         0.007
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                         0.000
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.579669616036199


 --------  Informations at step =    56 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5796696160
  Real energy change         =        -0.0001680526
  Predicted change in energy =        -0.0001043659
  Scaling factor             =         0.7913998191
  Step size                  =         0.0330952094
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               62.767

  Convergence check :
  Max. step size             =         0.0330952094
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0107810791
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0012517339
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004677505
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     57
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.02363825      -796.5804396938 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.02463801      -796.6138790383 -3.34E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00260743      -796.5731838168  4.07E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00306391      -796.5824762478 -9.29E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00121706      -796.5827118450 -2.36E-04
     6 Broy./Diag. 0.20E+00    2.5     0.00033867      -796.5835451005 -8.33E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00030412      -796.5831564733  3.89E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00028920      -796.5822657753  8.91E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00020048      -796.5813939109  8.72E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00014818      -796.5811330910  2.61E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00008599      -796.5809361604  1.97E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00009986      -796.5808144211  1.22E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00004292      -796.5804130615  4.01E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00005101      -796.5802151723  1.98E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00002046      -796.5800150909  2.00E-04
    16 Broy./Diag. 0.20E+00    2.5     0.00001239      -796.5799674481  4.76E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00001510      -796.5799209978  4.65E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00001079      -796.5799214457 -4.48E-07
    19 Broy./Diag. 0.20E+00    2.4     0.00000868      -796.5799109296  1.05E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000594      -796.5799165466 -5.62E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000684      -796.5799257564 -9.21E-06
    22 Broy./Diag. 0.20E+00    2.6     0.00000227      -796.5799406184 -1.49E-05
    23 Broy./Diag. 0.20E+00    2.7     0.00000260      -796.5799449725 -4.35E-06
    24 Broy./Diag. 0.20E+00    2.5     0.00000152      -796.5799502705 -5.30E-06
    25 Broy./Diag. 0.20E+00    2.5     0.00000120      -796.5799514922 -1.22E-06
    26 Broy./Diag. 0.20E+00    2.6     0.00000118      -796.5799546170 -3.12E-06
    27 Broy./Diag. 0.20E+00    2.8     0.00000055      -796.5799582800 -3.66E-06

  *** SCF run converged in    27 steps ***


  Electronic density on regular grids:       -264.0000001180       -0.0000001180
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000001185
  Total charge density g-space grids:          -0.0000001185

  Overlap energy of the core charge distribution:               0.00000028313655
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46354993025534
  Hartree energy:                                             273.44690934986176
  Exchange-correlation energy:                               -125.01027564917071
  Electronic entropic energy:                                  -0.00001454774306
  Fermi energy:                                                 0.07926294355069

  Total energy:                                              -796.57995828000867

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065493                             -0.065493
       2     Au       1         11.081670                             -0.081670
       3     Au       1         10.952306                              0.047694
       4     Au       1         10.998043                              0.001957
       5     Au       1         11.088051                             -0.088051
       6     Au       1         10.964067                              0.035933
       7     Au       1         10.952521                              0.047479
       8     Au       1         10.965863                              0.034137
       9     Au       1         11.039608                             -0.039608
      10     Au       1         10.926311                              0.073689
      11     Au       1         10.933835                              0.066165
      12     Au       1         10.801272                              0.198728
      13     Au       1         11.014347                             -0.014347
      14     Au       1         11.025273                             -0.025273
      15     Au       1         11.008864                             -0.008864
      16     Au       1         11.090350                             -0.090350
      17     Au       1         10.967228                              0.032772
      18     Au       1         10.958663                              0.041337
      19     Au       1         10.949029                              0.050971
      20     Au       1         10.934062                              0.065938
      21     Au       1         11.070851                             -0.070851
      22     Au       1         11.073308                             -0.073308
      23     Au       1         11.068002                             -0.068002
      24     Au       1         11.070982                             -0.070982
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.995                         0.005
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.995                         0.005
      7       Au     1      11.000         11.001                        -0.001
      8       Au     1      11.000         10.988                         0.012
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.015                        -0.015
     11       Au     1      11.000         11.013                        -0.013
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         11.001                        -0.001
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                         0.000
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.579961655912371


 --------  Informations at step =    57 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5799616559
  Real energy change         =        -0.0002920399
  Predicted change in energy =        -0.0002197725
  Scaling factor             =         0.7913998191
  Step size                  =         0.0987579542
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               72.041

  Convergence check :
  Max. step size             =         0.0987579542
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0261726498
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0013486375
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004116118
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     58
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01315553      -796.5794102290 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.01365666      -796.5945166391 -1.51E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00114856      -796.5732980816  2.12E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00171092      -796.5810820236 -7.78E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00090472      -796.5826143013 -1.53E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00022614      -796.5828805081 -2.66E-04
     7 Broy./Diag. 0.20E+00    2.5     0.00021425      -796.5822191654  6.61E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00023580      -796.5813758725  8.43E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00014963      -796.5808039376  5.72E-04
    10 Broy./Diag. 0.20E+00    2.8     0.00008834      -796.5807311438  7.28E-05
    11 Broy./Diag. 0.20E+00    2.7     0.00004916      -796.5806886977  4.24E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00005611      -796.5805795243  1.09E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00003129      -796.5803452544  2.34E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00003067      -796.5802258990  1.19E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00001593      -796.5801415682  8.43E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000642      -796.5801280020  1.36E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00001060      -796.5801132972  1.47E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000940      -796.5801005214  1.28E-05
    19 Broy./Diag. 0.20E+00    2.5     0.00000895      -796.5800915997  8.92E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000412      -796.5800944608 -2.86E-06
    21 Broy./Diag. 0.20E+00    2.8     0.00000329      -796.5800958447 -1.38E-06
    22 Broy./Diag. 0.20E+00    2.8     0.00000244      -796.5800998750 -4.03E-06
    23 Broy./Diag. 0.20E+00    2.8     0.00000234      -796.5801021757 -2.30E-06
    24 Broy./Diag. 0.20E+00    2.5     0.00000150      -796.5801041551 -1.98E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000139      -796.5801051753 -1.02E-06
    26 Broy./Diag. 0.20E+00    2.4     0.00000106      -796.5801071683 -1.99E-06
    27 Broy./Diag. 0.20E+00    2.4     0.00000060      -796.5801085710 -1.40E-06

  *** SCF run converged in    27 steps ***


  Electronic density on regular grids:       -263.9999999883        0.0000000117
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000112
  Total charge density g-space grids:           0.0000000112

  Overlap energy of the core charge distribution:               0.00000028037749
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46537171078239
  Hartree energy:                                             273.44378731012876
  Exchange-correlation energy:                               -125.00912583397920
  Electronic entropic energy:                                  -0.00001439197753
  Fermi energy:                                                 0.07909723339815

  Total energy:                                              -796.58010857102295

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065495                             -0.065495
       2     Au       1         11.080712                             -0.080712
       3     Au       1         10.953244                              0.046756
       4     Au       1         10.997997                              0.002003
       5     Au       1         11.089576                             -0.089576
       6     Au       1         10.963067                              0.036933
       7     Au       1         10.950469                              0.049531
       8     Au       1         10.966748                              0.033252
       9     Au       1         11.038906                             -0.038906
      10     Au       1         10.926675                              0.073325
      11     Au       1         10.935999                              0.064001
      12     Au       1         10.801187                              0.198813
      13     Au       1         11.011539                             -0.011539
      14     Au       1         11.025716                             -0.025716
      15     Au       1         11.010345                             -0.010345
      16     Au       1         11.090459                             -0.090459
      17     Au       1         10.967526                              0.032474
      18     Au       1         10.958872                              0.041128
      19     Au       1         10.948637                              0.051363
      20     Au       1         10.933892                              0.066108
      21     Au       1         11.070714                             -0.070714
      22     Au       1         11.073265                             -0.073265
      23     Au       1         11.067842                             -0.067842
      24     Au       1         11.071120                             -0.071120
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.994                         0.006
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.995                         0.005
      7       Au     1      11.000         11.000                         0.000
      8       Au     1      11.000         10.989                         0.011
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.014                        -0.014
     11       Au     1      11.000         11.014                        -0.014
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         11.000                        -0.000
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.995                         0.005
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.002                        -0.002
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.004                        -0.004
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         11.000                         0.000
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.580113898678633


 --------  Informations at step =    58 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5801138987
  Real energy change         =        -0.0001522428
  Predicted change in energy =        -0.0001047971
  Scaling factor             =         0.7913998191
  Step size                  =         0.0805418524
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               72.354

  Convergence check :
  Max. step size             =         0.0805418524
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0192429001
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0011853483
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003620668
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     59
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.01164520      -796.5791647280 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00993692      -796.5864015399 -7.24E-03
     3 Broy./Diag. 0.20E+00    2.3     0.00072186      -796.5740749606  1.23E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00154798      -796.5807106113 -6.64E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00046618      -796.5821570756 -1.45E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00011101      -796.5819011258  2.56E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00011440      -796.5814941388  4.07E-04
     8 Broy./Diag. 0.20E+00    2.6     0.00013524      -796.5810050226  4.89E-04
     9 Broy./Diag. 0.20E+00    2.8     0.00008961      -796.5806490436  3.56E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00005479      -796.5806113859  3.77E-05
    11 Broy./Diag. 0.20E+00    2.7     0.00004078      -796.5805979462  1.34E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00003747      -796.5805220652  7.59E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00002025      -796.5804031104  1.19E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00001843      -796.5803483908  5.47E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00001135      -796.5803014606  4.69E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000584      -796.5802833969  1.81E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000457      -796.5802654118  1.80E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000459      -796.5802476688  1.77E-05
    19 Broy./Diag. 0.20E+00    2.5     0.00000691      -796.5802403757  7.29E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000323      -796.5802445795 -4.20E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000262      -796.5802454768 -8.97E-07
    22 Broy./Diag. 0.20E+00    2.4     0.00000139      -796.5802489125 -3.44E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000116      -796.5802501668 -1.25E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00000090      -796.5802509856 -8.19E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -263.9999999462        0.0000000538
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000533
  Total charge density g-space grids:           0.0000000533

  Overlap energy of the core charge distribution:               0.00000027970713
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46563018124698
  Hartree energy:                                             273.44181703622178
  Exchange-correlation energy:                               -125.00755661857811
  Electronic entropic energy:                                  -0.00001421790904
  Fermi energy:                                                 0.07896151120532

  Total energy:                                              -796.58025098562348

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065083                             -0.065083
       2     Au       1         11.079743                             -0.079743
       3     Au       1         10.954195                              0.045805
       4     Au       1         10.997667                              0.002333
       5     Au       1         11.091729                             -0.091729
       6     Au       1         10.962620                              0.037380
       7     Au       1         10.950238                              0.049762
       8     Au       1         10.966912                              0.033088
       9     Au       1         11.036524                             -0.036524
      10     Au       1         10.927957                              0.072043
      11     Au       1         10.937690                              0.062310
      12     Au       1         10.801763                              0.198237
      13     Au       1         11.008767                             -0.008767
      14     Au       1         11.025631                             -0.025631
      15     Au       1         11.011894                             -0.011894
      16     Au       1         11.089897                             -0.089897
      17     Au       1         10.967724                              0.032276
      18     Au       1         10.959596                              0.040404
      19     Au       1         10.948081                              0.051919
      20     Au       1         10.933569                              0.066431
      21     Au       1         11.070558                             -0.070558
      22     Au       1         11.073109                             -0.073109
      23     Au       1         11.067706                             -0.067706
      24     Au       1         11.071347                             -0.071347
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.993                         0.007
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.996                         0.004
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.989                         0.011
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.014                        -0.014
     11       Au     1      11.000         11.014                        -0.014
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         11.000                         0.000
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.003                        -0.003
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.003                        -0.003
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.580253220340296


 --------  Informations at step =    59 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5802532203
  Real energy change         =        -0.0001393217
  Predicted change in energy =        -0.0000980853
  Scaling factor             =         0.7913998191
  Step size                  =         0.0940171798
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               64.605

  Convergence check :
  Max. step size             =         0.0940171798
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0208195177
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0009117319
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003294078
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     60
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01017444      -796.5792448170 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00566424      -796.5824060991 -3.16E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00049304      -796.5762254474  6.18E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00093330      -796.5805778329 -4.35E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00030528      -796.5813343881 -7.57E-04
     6 Broy./Diag. 0.20E+00    2.6     0.00005696      -796.5809901206  3.44E-04
     7 Broy./Diag. 0.20E+00    2.7     0.00004444      -796.5808909358  9.92E-05
     8 Broy./Diag. 0.20E+00    2.8     0.00004622      -796.5807271665  1.64E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00002801      -796.5805664965  1.61E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00001649      -796.5805428803  2.36E-05
    11 Broy./Diag. 0.20E+00    2.7     0.00001884      -796.5805436757 -7.95E-07
    12 Broy./Diag. 0.20E+00    2.8     0.00001730      -796.5805107495  3.29E-05
    13 Broy./Diag. 0.20E+00    2.7     0.00001099      -796.5804629952  4.78E-05
    14 Broy./Diag. 0.20E+00    2.7     0.00000804      -796.5804371489  2.58E-05
    15 Broy./Diag. 0.20E+00    2.7     0.00000485      -796.5804101073  2.70E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000346      -796.5803930930  1.70E-05
    17 Broy./Diag. 0.20E+00    2.7     0.00000255      -796.5803783875  1.47E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000165      -796.5803691237  9.26E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000244      -796.5803664818  2.64E-06
    20 Broy./Diag. 0.20E+00    2.4     0.00000111      -796.5803687593 -2.28E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000087      -796.5803686781  8.12E-08

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


  Electronic density on regular grids:       -264.0000000487       -0.0000000487
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000492
  Total charge density g-space grids:          -0.0000000492

  Overlap energy of the core charge distribution:               0.00000028043922
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46472057825400
  Hartree energy:                                             273.44106520607079
  Exchange-correlation energy:                               -125.00601298571900
  Electronic entropic energy:                                  -0.00001411075718
  Fermi energy:                                                 0.07890199976051

  Total energy:                                              -796.58036867805026

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064499                             -0.064499
       2     Au       1         11.078655                             -0.078655
       3     Au       1         10.954985                              0.045015
       4     Au       1         10.997648                              0.002352
       5     Au       1         11.094970                             -0.094970
       6     Au       1         10.962567                              0.037433
       7     Au       1         10.950588                              0.049412
       8     Au       1         10.966247                              0.033753
       9     Au       1         11.033502                             -0.033502
      10     Au       1         10.928973                              0.071027
      11     Au       1         10.938677                              0.061323
      12     Au       1         10.803264                              0.196736
      13     Au       1         11.006341                             -0.006341
      14     Au       1         11.025210                             -0.025210
      15     Au       1         11.013738                             -0.013738
      16     Au       1         11.088741                             -0.088741
      17     Au       1         10.967861                              0.032139
      18     Au       1         10.960448                              0.039552
      19     Au       1         10.947426                              0.052574
      20     Au       1         10.933145                              0.066855
      21     Au       1         11.070452                             -0.070452
      22     Au       1         11.072877                             -0.072877
      23     Au       1         11.067622                             -0.067622
      24     Au       1         11.071564                             -0.071564
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.980                         0.020
      6       Au     1      11.000         10.997                         0.003
      7       Au     1      11.000         10.998                         0.002
      8       Au     1      11.000         10.988                         0.012
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.013                        -0.013
     11       Au     1      11.000         11.014                        -0.014
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.999                         0.001
     14       Au     1      11.000         11.002                        -0.002
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.003                        -0.003
     18       Au     1      11.000         10.992                         0.008
     19       Au     1      11.000         11.003                        -0.003
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.000                        -0.000
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.580373214671226


 --------  Informations at step =    60 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5803732147
  Real energy change         =        -0.0001199943
  Predicted change in energy =        -0.0000817828
  Scaling factor             =         0.7913998191
  Step size                  =         0.0875785972
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               59.262

  Convergence check :
  Max. step size             =         0.0875785972
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0192491093
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0012394093
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003395391
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     61
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01037925      -796.5793353919 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.4     0.00876175      -796.5907764200 -1.14E-02
     3 Broy./Diag. 0.20E+00    2.6     0.00082399      -796.5769591827  1.38E-02
     4 Broy./Diag. 0.20E+00    2.6     0.00134983      -796.5815498143 -4.59E-03
     5 Broy./Diag. 0.20E+00    2.7     0.00024315      -796.5814633145  8.65E-05
     6 Broy./Diag. 0.20E+00    2.7     0.00006227      -796.5810247020  4.39E-04
     7 Broy./Diag. 0.20E+00    2.8     0.00004229      -796.5810741305 -4.94E-05
     8 Broy./Diag. 0.20E+00    2.7     0.00002743      -796.5809979695  7.62E-05
     9 Broy./Diag. 0.20E+00    2.7     0.00002025      -796.5808505756  1.47E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00001419      -796.5808034042  4.72E-05
    11 Broy./Diag. 0.20E+00    2.7     0.00001702      -796.5807820251  2.14E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00001493      -796.5807122525  6.98E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00000714      -796.5806249419  8.73E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00000628      -796.5805884051  3.65E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000427      -796.5805426603  4.57E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000312      -796.5805245108  1.81E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000219      -796.5805040727  2.04E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000209      -796.5804953160  8.76E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000130      -796.5804987353 -3.42E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000035      -796.5805050037 -6.27E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:       -263.9999999220        0.0000000780
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000775
  Total charge density g-space grids:           0.0000000775

  Overlap energy of the core charge distribution:               0.00000028326813
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46375336494060
  Hartree energy:                                             273.44048904269368
  Exchange-correlation energy:                               -125.00460601030923
  Electronic entropic energy:                                  -0.00001403797117
  Fermi energy:                                                 0.07895335171467

  Total energy:                                              -796.58050500370064

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.063651                             -0.063651
       2     Au       1         11.077601                             -0.077601
       3     Au       1         10.955334                              0.044666
       4     Au       1         10.998185                              0.001815
       5     Au       1         11.097179                             -0.097179
       6     Au       1         10.963654                              0.036346
       7     Au       1         10.951622                              0.048378
       8     Au       1         10.965004                              0.034996
       9     Au       1         11.030283                             -0.030283
      10     Au       1         10.931224                              0.068776
      11     Au       1         10.938402                              0.061598
      12     Au       1         10.805892                              0.194108
      13     Au       1         11.003658                             -0.003658
      14     Au       1         11.024174                             -0.024174
      15     Au       1         11.016456                             -0.016456
      16     Au       1         11.086848                             -0.086848
      17     Au       1         10.968062                              0.031938
      18     Au       1         10.961236                              0.038764
      19     Au       1         10.946548                              0.053452
      20     Au       1         10.932626                              0.067374
      21     Au       1         11.070421                             -0.070421
      22     Au       1         11.072586                             -0.072586
      23     Au       1         11.067529                             -0.067529
      24     Au       1         11.071823                             -0.071823
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.991                         0.009
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.981                         0.019
      6       Au     1      11.000         10.999                         0.001
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.988                         0.012
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.012                        -0.012
     11       Au     1      11.000         11.014                        -0.014
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         10.999                         0.001
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         10.996                         0.004
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.004                        -0.004
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         11.002                        -0.002
     20       Au     1      11.000         10.985                         0.015
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.580506048070788


 --------  Informations at step =    61 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5805060481
  Real energy change         =        -0.0001328334
  Predicted change in energy =        -0.0000919938
  Scaling factor             =         0.7913998191
  Step size                  =         0.0965108280
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               56.148

  Convergence check :
  Max. step size             =         0.0965108280
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0218551091
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0011638063
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003624445
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     62
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01077224      -796.5801993203 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00961004      -796.5987903322 -1.86E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00099615      -796.5802519814  1.85E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00136087      -796.5827545618 -2.50E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00029949      -796.5807838691  1.97E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00008951      -796.5806389994  1.45E-04
     7 Broy./Diag. 0.20E+00    2.5     0.00004914      -796.5811308623 -4.92E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00001612      -796.5812764805 -1.46E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00001079      -796.5811242292  1.52E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00000837      -796.5810385927  8.56E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00001209      -796.5809909667  4.76E-05
    12 Broy./Diag. 0.20E+00    2.6     0.00001480      -796.5809054161  8.56E-05
    13 Broy./Diag. 0.20E+00    2.6     0.00000715      -796.5807811288  1.24E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00000625      -796.5807495105  3.16E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000340      -796.5806954630  5.40E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000345      -796.5806752607  2.02E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000304      -796.5806498588  2.54E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000180      -796.5806389835  1.09E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00000127      -796.5806452558 -6.27E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000109      -796.5806545686 -9.31E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000160      -796.5806540243  5.44E-07
    22 Broy./Diag. 0.20E+00    2.5     0.00000155      -796.5806553052 -1.28E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000095      -796.5806527521  2.55E-06

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


  Electronic density on regular grids:       -263.9999998836        0.0000001164
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001159
  Total charge density g-space grids:           0.0000001159

  Overlap energy of the core charge distribution:               0.00000028749813
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46474038265234
  Hartree energy:                                             273.43977332792696
  Exchange-correlation energy:                               -125.00502490254024
  Electronic entropic energy:                                  -0.00001420127658
  Fermi energy:                                                 0.07908249250327

  Total energy:                                              -796.58065275212243

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.062875                             -0.062875
       2     Au       1         11.076399                             -0.076399
       3     Au       1         10.955358                              0.044642
       4     Au       1         10.999732                              0.000268
       5     Au       1         11.100779                             -0.100779
       6     Au       1         10.964534                              0.035466
       7     Au       1         10.951397                              0.048603
       8     Au       1         10.963391                              0.036609
       9     Au       1         11.027466                             -0.027466
      10     Au       1         10.932159                              0.067841
      11     Au       1         10.938310                              0.061690
      12     Au       1         10.809125                              0.190875
      13     Au       1         11.000241                             -0.000241
      14     Au       1         11.023012                             -0.023012
      15     Au       1         11.020555                             -0.020555
      16     Au       1         11.084499                             -0.084499
      17     Au       1         10.968203                              0.031797
      18     Au       1         10.961960                              0.038040
      19     Au       1         10.945616                              0.054384
      20     Au       1         10.932044                              0.067956
      21     Au       1         11.070466                             -0.070466
      22     Au       1         11.072300                             -0.072300
      23     Au       1         11.067477                             -0.067477
      24     Au       1         11.072104                             -0.072104
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.982                         0.018
      6       Au     1      11.000         11.000                        -0.000
      7       Au     1      11.000         10.999                         0.001
      8       Au     1      11.000         10.987                         0.013
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.011                        -0.011
     11       Au     1      11.000         11.015                        -0.015
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         10.998                         0.002
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         10.997                         0.003
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.005                        -0.005
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         11.001                        -0.001
     20       Au     1      11.000         10.986                         0.014
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.001                        -0.001

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.580651255785824


 --------  Informations at step =    62 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5806512558
  Real energy change         =        -0.0001452077
  Predicted change in energy =        -0.0001003685
  Scaling factor             =         0.7913998191
  Step size                  =         0.1051608816
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               61.493

  Convergence check :
  Max. step size             =         0.1051608816
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0247501937
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0013904501
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004137198
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     63
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01665007      -796.5806645177 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.01666400      -796.6169454801 -3.63E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00184092      -796.5814457890  3.55E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00200654      -796.5858659830 -4.42E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00033059      -796.5824676544  3.40E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00009863      -796.5816121396  8.56E-04
     7 Broy./Diag. 0.20E+00    2.5     0.00007272      -796.5819617771 -3.50E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00004174      -796.5820277846 -6.60E-05
     9 Broy./Diag. 0.20E+00    2.5     0.00004205      -796.5818122535  2.16E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00003889      -796.5816321654  1.80E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00003877      -796.5814628043  1.69E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00002722      -796.5812221433  2.41E-04
    13 Broy./Diag. 0.20E+00    2.6     0.00001316      -796.5809787548  2.43E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00001590      -796.5809569313  2.18E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000708      -796.5808637549  9.32E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000595      -796.5808360213  2.77E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000392      -796.5807973939  3.86E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000349      -796.5807946489  2.74E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000182      -796.5808120419 -1.74E-05
    20 Broy./Diag. 0.20E+00    2.5     0.00000163      -796.5808288396 -1.68E-05
    21 Broy./Diag. 0.20E+00    2.5     0.00000184      -796.5808272703  1.57E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000248      -796.5808300967 -2.83E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000140      -796.5808246229  5.47E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00000129      -796.5808233175  1.31E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000075      -796.5808215232  1.79E-06

  *** SCF run converged in    25 steps ***


  Electronic density on regular grids:       -263.9999999531        0.0000000469
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000465
  Total charge density g-space grids:           0.0000000465

  Overlap energy of the core charge distribution:               0.00000029316754
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.46760871243629
  Hartree energy:                                             273.43790615267483
  Exchange-correlation energy:                               -125.00619462056544
  Electronic entropic energy:                                  -0.00001441458763
  Fermi energy:                                                 0.07929782992175

  Total energy:                                              -796.58082152319355

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.061857                             -0.061857
       2     Au       1         11.075752                             -0.075752
       3     Au       1         10.954952                              0.045048
       4     Au       1         11.002095                             -0.002095
       5     Au       1         11.102214                             -0.102214
       6     Au       1         10.965868                              0.034132
       7     Au       1         10.951704                              0.048296
       8     Au       1         10.961988                              0.038012
       9     Au       1         11.025119                             -0.025119
      10     Au       1         10.933678                              0.066322
      11     Au       1         10.937173                              0.062827
      12     Au       1         10.812850                              0.187150
      13     Au       1         10.996128                              0.003872
      14     Au       1         11.021466                             -0.021466
      15     Au       1         11.026405                             -0.026405
      16     Au       1         11.081603                             -0.081603
      17     Au       1         10.968421                              0.031579
      18     Au       1         10.962083                              0.037917
      19     Au       1         10.944647                              0.055353
      20     Au       1         10.931564                              0.068436
      21     Au       1         11.070666                             -0.070666
      22     Au       1         11.072075                             -0.072075
      23     Au       1         11.067353                             -0.067353
      24     Au       1         11.072338                             -0.072338
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.982                         0.018
      6       Au     1      11.000         11.001                        -0.001
      7       Au     1      11.000         11.000                         0.000
      8       Au     1      11.000         10.986                         0.014
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.010                        -0.010
     11       Au     1      11.000         11.016                        -0.016
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         10.997                         0.003
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         10.997                         0.003
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.005                        -0.005
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         11.000                        -0.000
     20       Au     1      11.000         10.986                         0.014
     21       Au     1      11.000         11.001                        -0.001
     22       Au     1      11.000         11.006                        -0.006
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.002                        -0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.580820420579926


 --------  Informations at step =    63 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5808204206
  Real energy change         =        -0.0001691648
  Predicted change in energy =        -0.0001185653
  Scaling factor             =         0.7913998191
  Step size                  =         0.1144172464
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               66.005

  Convergence check :
  Max. step size             =         0.1144172464
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0280790606
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015340591
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004335760
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     64
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.01624268      -796.5819961750 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.01688102      -796.6224663942 -4.05E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00173478      -796.5853615318  3.71E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00191827      -796.5876614644 -2.30E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00040331      -796.5824663552  5.20E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00011303      -796.5814295157  1.04E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00007758      -796.5820726834 -6.43E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00005678      -796.5823241990 -2.52E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00005383      -796.5820867839  2.37E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00004506      -796.5818638217  2.23E-04
    11 Broy./Diag. 0.20E+00    2.6     0.00004579      -796.5816606891  2.03E-04
    12 Broy./Diag. 0.20E+00    2.8     0.00003856      -796.5814190747  2.42E-04
    13 Broy./Diag. 0.20E+00    2.8     0.00001503      -796.5811522331  2.67E-04
    14 Broy./Diag. 0.20E+00    2.8     0.00001784      -796.5811318310  2.04E-05
    15 Broy./Diag. 0.20E+00    2.7     0.00000748      -796.5810448261  8.70E-05
    16 Broy./Diag. 0.20E+00    2.8     0.00000621      -796.5810086595  3.62E-05
    17 Broy./Diag. 0.20E+00    2.7     0.00000523      -796.5809658030  4.29E-05
    18 Broy./Diag. 0.20E+00    2.8     0.00000437      -796.5809625475  3.26E-06
    19 Broy./Diag. 0.20E+00    2.7     0.00000235      -796.5809825198 -2.00E-05
    20 Broy./Diag. 0.20E+00    2.7     0.00000069      -796.5810023946 -1.99E-05

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:       -263.9999997717        0.0000002283
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000002279
  Total charge density g-space grids:           0.0000002279

  Overlap energy of the core charge distribution:               0.00000029903828
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.47458534585871
  Hartree energy:                                             273.43488398426786
  Exchange-correlation energy:                               -125.01032934066319
  Electronic entropic energy:                                  -0.00001503674214
  Fermi energy:                                                 0.07949323601350

  Total energy:                                              -796.58100239455041

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.061386                             -0.061386
       2     Au       1         11.075629                             -0.075629
       3     Au       1         10.954126                              0.045874
       4     Au       1         11.004996                             -0.004996
       5     Au       1         11.104602                             -0.104602
       6     Au       1         10.965590                              0.034410
       7     Au       1         10.950987                              0.049013
       8     Au       1         10.960918                              0.039082
       9     Au       1         11.023845                             -0.023845
      10     Au       1         10.932505                              0.067495
      11     Au       1         10.937192                              0.062808
      12     Au       1         10.815872                              0.184128
      13     Au       1         10.991288                              0.008712
      14     Au       1         11.020255                             -0.020255
      15     Au       1         11.033564                             -0.033564
      16     Au       1         11.078957                             -0.078957
      17     Au       1         10.968494                              0.031506
      18     Au       1         10.962040                              0.037960
      19     Au       1         10.943772                              0.056228
      20     Au       1         10.931274                              0.068726
      21     Au       1         11.070866                             -0.070866
      22     Au       1         11.071954                             -0.071954
      23     Au       1         11.067250                             -0.067250
      24     Au       1         11.072639                             -0.072639
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.048                        -0.048
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.983                         0.017
      6       Au     1      11.000         11.002                        -0.002
      7       Au     1      11.000         11.000                         0.000
      8       Au     1      11.000         10.986                         0.014
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.009                        -0.009
     11       Au     1      11.000         11.017                        -0.017
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         10.996                         0.004
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         10.998                         0.002
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.006                        -0.006
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.999                         0.001
     20       Au     1      11.000         10.987                         0.013
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.005                        -0.005
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.002                        -0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.580999992634702


 --------  Informations at step =    64 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5809999926
  Real energy change         =        -0.0001795721
  Predicted change in energy =        -0.0001269232
  Scaling factor             =         0.7913998191
  Step size                  =         0.1151123158
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               56.611

  Convergence check :
  Max. step size             =         0.1151123158
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0293254315
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0016483088
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004241202
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     65
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01512646      -796.5824225202 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.01599584      -796.6229638743 -4.05E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00160129      -796.5863169329  3.66E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00161473      -796.5878384553 -1.52E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00038906      -796.5824624171  5.38E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00010621      -796.5814884058  9.74E-04
     7 Broy./Diag. 0.20E+00    2.5     0.00008343      -796.5821450884 -6.57E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00003531      -796.5824357984 -2.91E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00003576      -796.5822341236  2.02E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00003450      -796.5820198793  2.14E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00003351      -796.5817969245  2.23E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00002890      -796.5815604020  2.37E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00001110      -796.5813025493  2.58E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00001461      -796.5812982400  4.31E-06
    15 Broy./Diag. 0.20E+00    2.5     0.00000682      -796.5812237007  7.45E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000627      -796.5811888185  3.49E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000330      -796.5811487326  4.01E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000216      -796.5811480347  6.98E-07
    19 Broy./Diag. 0.20E+00    2.5     0.00000193      -796.5811668998 -1.89E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000171      -796.5811872010 -2.03E-05
    21 Broy./Diag. 0.20E+00    2.5     0.00000219      -796.5811872282 -2.72E-08
    22 Broy./Diag. 0.20E+00    2.4     0.00000243      -796.5811878662 -6.38E-07
    23 Broy./Diag. 0.20E+00    2.5     0.00000155      -796.5811813998  6.47E-06
    24 Broy./Diag. 0.20E+00    2.5     0.00000153      -796.5811802203  1.18E-06
    25 Broy./Diag. 0.20E+00    2.5     0.00000081      -796.5811788156  1.40E-06

  *** SCF run converged in    25 steps ***


  Electronic density on regular grids:       -263.9999999389        0.0000000611
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000607
  Total charge density g-space grids:           0.0000000607

  Overlap energy of the core charge distribution:               0.00000030571766
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.48245630433320
  Hartree energy:                                             273.43144798978636
  Exchange-correlation energy:                               -125.01494006915506
  Electronic entropic energy:                                  -0.00001569997134
  Fermi energy:                                                 0.07964900390055

  Total energy:                                              -796.58117881559224

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.060582                             -0.060582
       2     Au       1         11.076929                             -0.076929
       3     Au       1         10.953557                              0.046443
       4     Au       1         11.007329                             -0.007329
       5     Au       1         11.104962                             -0.104962
       6     Au       1         10.964534                              0.035466
       7     Au       1         10.951960                              0.048040
       8     Au       1         10.960238                              0.039762
       9     Au       1         11.022261                             -0.022261
      10     Au       1         10.931277                              0.068723
      11     Au       1         10.937258                              0.062742
      12     Au       1         10.817667                              0.182333
      13     Au       1         10.986757                              0.013243
      14     Au       1         11.019570                             -0.019570
      15     Au       1         11.040495                             -0.040495
      16     Au       1         11.077091                             -0.077091
      17     Au       1         10.968464                              0.031536
      18     Au       1         10.961559                              0.038441
      19     Au       1         10.943111                              0.056889
      20     Au       1         10.931313                              0.068687
      21     Au       1         11.071092                             -0.071092
      22     Au       1         11.071981                             -0.071981
      23     Au       1         11.067112                             -0.067112
      24     Au       1         11.072900                             -0.072900
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.047                        -0.047
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.984                         0.016
      6       Au     1      11.000         11.003                        -0.003
      7       Au     1      11.000         11.000                         0.000
      8       Au     1      11.000         10.986                         0.014
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.008                        -0.008
     11       Au     1      11.000         11.018                        -0.018
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         10.995                         0.005
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         10.999                         0.001
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.007                        -0.007
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.998                         0.002
     20       Au     1      11.000         10.987                         0.013
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.005                        -0.005
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.002                        -0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.581177612311649


 --------  Informations at step =    65 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5811776123
  Real energy change         =        -0.0001776197
  Predicted change in energy =        -0.0001234960
  Scaling factor             =         0.7913998191
  Step size                  =         0.0941807168
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               66.457

  Convergence check :
  Max. step size             =         0.0941807168
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0259219839
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0018562394
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004257431
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     66
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01125918      -796.5825381492 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.01220955      -796.6102288717 -2.77E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00118693      -796.5855167152  2.47E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00206165      -796.5880116049 -2.49E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00056397      -796.5838837784  4.13E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00011879      -796.5822929276  1.59E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00010787      -796.5823292988 -3.64E-05
     8 Broy./Diag. 0.20E+00    2.4     0.00012319      -796.5823107437  1.86E-05
     9 Broy./Diag. 0.20E+00    2.5     0.00009460      -796.5821264891  1.84E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00006304      -796.5820189047  1.08E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00005926      -796.5818947318  1.24E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00004654      -796.5817260642  1.69E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00002712      -796.5815937154  1.32E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00002339      -796.5815539041  3.98E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00001271      -796.5814989046  5.50E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000940      -796.5814659539  3.30E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000650      -796.5814179097  4.80E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000528      -796.5813856928  3.22E-05
    19 Broy./Diag. 0.20E+00    2.6     0.00000753      -796.5813830293  2.66E-06
    20 Broy./Diag. 0.20E+00    2.8     0.00000313      -796.5813956287 -1.26E-05
    21 Broy./Diag. 0.20E+00    2.8     0.00000273      -796.5814004923 -4.86E-06
    22 Broy./Diag. 0.20E+00    2.8     0.00000176      -796.5814050096 -4.52E-06
    23 Broy./Diag. 0.20E+00    2.7     0.00000134      -796.5814055073 -4.98E-07
    24 Broy./Diag. 0.20E+00    2.8     0.00000071      -796.5814055367 -2.94E-08

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -263.9999999761        0.0000000239
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000234
  Total charge density g-space grids:           0.0000000234

  Overlap energy of the core charge distribution:               0.00000030967870
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.49221693155386
  Hartree energy:                                             273.42659610163383
  Exchange-correlation energy:                               -125.02007407003669
  Electronic entropic energy:                                  -0.00001716315733
  Fermi energy:                                                 0.07972703708100

  Total energy:                                              -796.58140553665748

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.060584                             -0.060584
       2     Au       1         11.078526                             -0.078526
       3     Au       1         10.952725                              0.047275
       4     Au       1         11.009305                             -0.009305
       5     Au       1         11.105838                             -0.105838
       6     Au       1         10.962419                              0.037581
       7     Au       1         10.953144                              0.046856
       8     Au       1         10.959033                              0.040967
       9     Au       1         11.020072                             -0.020072
      10     Au       1         10.928599                              0.071401
      11     Au       1         10.939457                              0.060543
      12     Au       1         10.819467                              0.180533
      13     Au       1         10.980252                              0.019748
      14     Au       1         11.019345                             -0.019345
      15     Au       1         11.048466                             -0.048466
      16     Au       1         11.076235                             -0.076235
      17     Au       1         10.968156                              0.031844
      18     Au       1         10.961136                              0.038864
      19     Au       1         10.942105                              0.057895
      20     Au       1         10.931554                              0.068446
      21     Au       1         11.071102                             -0.071102
      22     Au       1         11.071972                             -0.071972
      23     Au       1         11.067004                             -0.067004
      24     Au       1         11.073503                             -0.073503
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.047                        -0.047
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.985                         0.015
      6       Au     1      11.000         11.004                        -0.004
      7       Au     1      11.000         10.998                         0.002
      8       Au     1      11.000         10.985                         0.015
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.007                        -0.007
     11       Au     1      11.000         11.020                        -0.020
     12       Au     1      11.000         10.985                         0.015
     13       Au     1      11.000         10.994                         0.006
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.000                         0.000
     16       Au     1      11.000         11.013                        -0.013
     17       Au     1      11.000         11.008                        -0.008
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.997                         0.003
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.002                        -0.002
     22       Au     1      11.000         11.005                        -0.005
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         11.002                        -0.002

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.581409033878572


 --------  Informations at step =    66 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5814090339
  Real energy change         =        -0.0002314216
  Predicted change in energy =        -0.0001489351
  Scaling factor             =         0.7913998191
  Step size                  =         0.1220625602
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               65.601

  Convergence check :
  Max. step size             =         0.1220625602
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0333778431
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0020106122
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005466200
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     67
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01674912      -796.5836795080 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.4     0.00587290      -796.5723270743  1.14E-02
     3 Broy./Diag. 0.20E+00    2.6     0.00272022      -796.5888471930 -1.65E-02
     4 Broy./Diag. 0.20E+00    2.6     0.00211338      -796.5800693281  8.78E-03
     5 Broy./Diag. 0.20E+00    2.7     0.00088932      -796.5786754997  1.39E-03
     6 Broy./Diag. 0.20E+00    2.8     0.00017643      -796.5772888346  1.39E-03
     7 Broy./Diag. 0.20E+00    2.8     0.00019360      -796.5789429253 -1.65E-03
     8 Broy./Diag. 0.20E+00    2.7     0.00023533      -796.5800802892 -1.14E-03
     9 Broy./Diag. 0.20E+00    2.5     0.00016184      -796.5805499007 -4.70E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00012608      -796.5807616522 -2.12E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00017483      -796.5808466066 -8.50E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00011552      -796.5811171983 -2.71E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00004792      -796.5814402668 -3.23E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00002442      -796.5816611874 -2.21E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00001300      -796.5817952716 -1.34E-04
    16 Broy./Diag. 0.20E+00    2.5     0.00001471      -796.5818188393 -2.36E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000627      -796.5818619624 -4.31E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000456      -796.5818788340 -1.69E-05
    19 Broy./Diag. 0.20E+00    2.6     0.00000887      -796.5818900341 -1.12E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000773      -796.5818904915 -4.57E-07
    21 Broy./Diag. 0.20E+00    2.5     0.00000499      -796.5818868922  3.60E-06
    22 Broy./Diag. 0.20E+00    2.5     0.00000202      -796.5818791643  7.73E-06
    23 Broy./Diag. 0.20E+00    2.5     0.00000120      -796.5818762942  2.87E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00000106      -796.5818746358  1.66E-06
    25 Broy./Diag. 0.20E+00    2.4     0.00000072      -796.5818764849 -1.85E-06

  *** SCF run converged in    25 steps ***


  Electronic density on regular grids:       -263.9999999549        0.0000000451
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000446
  Total charge density g-space grids:           0.0000000446

  Overlap energy of the core charge distribution:               0.00000032095590
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51106578812966
  Hartree energy:                                             273.41810206888448
  Exchange-correlation energy:                               -125.03089609689101
  Electronic entropic energy:                                  -0.00002091964850
  Fermi energy:                                                 0.08004500578796

  Total energy:                                              -796.58187648494004

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.058442                             -0.058442
       2     Au       1         11.083574                             -0.083574
       3     Au       1         10.952320                              0.047680
       4     Au       1         11.011852                             -0.011852
       5     Au       1         11.107561                             -0.107561
       6     Au       1         10.958938                              0.041062
       7     Au       1         10.958165                              0.041835
       8     Au       1         10.955093                              0.044907
       9     Au       1         11.011424                             -0.011424
      10     Au       1         10.922719                              0.077281
      11     Au       1         10.946263                              0.053737
      12     Au       1         10.823736                              0.176264
      13     Au       1         10.966458                              0.033542
      14     Au       1         11.019864                             -0.019864
      15     Au       1         11.062402                             -0.062402
      16     Au       1         11.076727                             -0.076727
      17     Au       1         10.967351                              0.032649
      18     Au       1         10.959681                              0.040319
      19     Au       1         10.940384                              0.059616
      20     Au       1         10.932192                              0.067808
      21     Au       1         11.071039                             -0.071039
      22     Au       1         11.071989                             -0.071989
      23     Au       1         11.066852                             -0.066852
      24     Au       1         11.074974                             -0.074974
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.046                        -0.046
      2       Au     1      11.000         10.991                         0.009
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.977                         0.023
      5       Au     1      11.000         10.987                         0.013
      6       Au     1      11.000         11.008                        -0.008
      7       Au     1      11.000         10.995                         0.005
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         11.003                        -0.003
     10       Au     1      11.000         11.004                        -0.004
     11       Au     1      11.000         11.024                        -0.024
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         10.991                         0.009
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.002                        -0.002
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.010                        -0.010
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.994                         0.006
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.003                        -0.003
     22       Au     1      11.000         11.004                        -0.004
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         11.003                        -0.003

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.581875562683877


 --------  Informations at step =    67 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5818755627
  Real energy change         =        -0.0004665288
  Predicted change in energy =        -0.0003371463
  Scaling factor             =         0.7913998191
  Step size                  =         0.2193400407
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               68.493

  Convergence check :
  Max. step size             =         0.2193400407
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0680653031
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0031692698
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009145521
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     68
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                137
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.02844063      -796.5818854160 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.02244497      -796.4943319930  8.76E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00355493      -796.5784014027 -8.41E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00436878      -796.5767317047  1.67E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00084742      -796.5847077332 -7.98E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00033626      -796.5797858261  4.92E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00014896      -796.5778107763  1.98E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00009558      -796.5784905087 -6.80E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00009285      -796.5794558544 -9.65E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00011360      -796.5801932479 -7.37E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00011191      -796.5806459100 -4.53E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00009066      -796.5809922934 -3.46E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00006216      -796.5813328488 -3.41E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00003745      -796.5819483557 -6.16E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00003029      -796.5823041251 -3.56E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00002400      -796.5824491465 -1.45E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00001496      -796.5824379215  1.12E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000729      -796.5823979104  4.00E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00000487      -796.5823724279  2.55E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000467      -796.5823692217  3.21E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000454      -796.5823697018 -4.80E-07
    22 Broy./Diag. 0.20E+00    2.4     0.00000386      -796.5823807920 -1.11E-05
    23 Broy./Diag. 0.20E+00    2.4     0.00000408      -796.5823816682 -8.76E-07
    24 Broy./Diag. 0.20E+00    2.4     0.00000144      -796.5823820433 -3.75E-07
    25 Broy./Diag. 0.20E+00    2.4     0.00000125      -796.5823804357  1.61E-06
    26 Broy./Diag. 0.20E+00    2.4     0.00000068      -796.5823818948 -1.46E-06

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:       -263.9999999376        0.0000000624
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000619
  Total charge density g-space grids:           0.0000000619

  Overlap energy of the core charge distribution:               0.00000031968158
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.53155956152102
  Hartree energy:                                             273.40521556658871
  Exchange-correlation energy:                               -125.03900246384235
  Electronic entropic energy:                                  -0.00002723243767
  Fermi energy:                                                 0.08022352251565

  Total energy:                                              -796.58238189480130

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.058858                             -0.058858
       2     Au       1         11.085271                             -0.085271
       3     Au       1         10.951768                              0.048232
       4     Au       1         11.015151                             -0.015151
       5     Au       1         11.107888                             -0.107888
       6     Au       1         10.957244                              0.042756
       7     Au       1         10.961805                              0.038195
       8     Au       1         10.949612                              0.050388
       9     Au       1         11.000324                             -0.000324
      10     Au       1         10.920238                              0.079762
      11     Au       1         10.955708                              0.044292
      12     Au       1         10.830332                              0.169668
      13     Au       1         10.950047                              0.049953
      14     Au       1         11.021962                             -0.021962
      15     Au       1         11.071474                             -0.071474
      16     Au       1         11.081286                             -0.081286
      17     Au       1         10.966222                              0.033778
      18     Au       1         10.957006                              0.042994
      19     Au       1         10.938783                              0.061217
      20     Au       1         10.933035                              0.066965
      21     Au       1         11.070516                             -0.070516
      22     Au       1         11.071582                             -0.071582
      23     Au       1         11.066748                             -0.066748
      24     Au       1         11.077140                             -0.077140
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.047                        -0.047
      2       Au     1      11.000         10.989                         0.011
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.973                         0.027
      5       Au     1      11.000         10.989                         0.011
      6       Au     1      11.000         11.013                        -0.013
      7       Au     1      11.000         10.991                         0.009
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         11.004                        -0.004
     10       Au     1      11.000         11.003                        -0.003
     11       Au     1      11.000         11.028                        -0.028
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.987                         0.013
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.004                        -0.004
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.013                        -0.013
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.992                         0.008
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         10.998                         0.002
     24       Au     1      11.000         11.004                        -0.004

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.582381435968728


 --------  Informations at step =    68 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5823814360
  Real energy change         =        -0.0005058733
  Predicted change in energy =        -0.0003996556
  Scaling factor             =         0.7913998191
  Step size                  =         0.2584662694
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               67.867

  Convergence check :
  Max. step size             =         0.2584662694
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0773481716
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0034077554
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0011235191
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     69
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.05964234      -796.5858085758 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.04805857      -796.4799811765  1.06E-01
     3 Broy./Diag. 0.20E+00    2.3     0.00857135      -796.5895167704 -1.10E-01
     4 Broy./Diag. 0.20E+00    2.3     0.01478011      -796.5597980333  2.97E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00582879      -796.5594530231  3.45E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00249716      -796.5637719789 -4.32E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00177677      -796.5714246999 -7.65E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00138443      -796.5767535228 -5.33E-03
     9 Broy./Diag. 0.20E+00    2.4     0.00078856      -796.5782175935 -1.46E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00039776      -796.5786748927 -4.57E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00030828      -796.5793148948 -6.40E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00041743      -796.5800057284 -6.91E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00019576      -796.5813174764 -1.31E-03
    14 Broy./Diag. 0.20E+00    2.4     0.00018511      -796.5819530786 -6.36E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00007243      -796.5824695258 -5.16E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00004225      -796.5825002125 -3.07E-05
    17 Broy./Diag. 0.20E+00    2.6     0.00005790      -796.5825257116 -2.55E-05
    18 Broy./Diag. 0.20E+00    2.7     0.00005725      -796.5825566900 -3.10E-05
    19 Broy./Diag. 0.20E+00    2.7     0.00005412      -796.5826370704 -8.04E-05
    20 Broy./Diag. 0.20E+00    2.7     0.00002983      -796.5826635527 -2.65E-05
    21 Broy./Diag. 0.20E+00    2.7     0.00002376      -796.5826576671  5.89E-06
    22 Broy./Diag. 0.20E+00    2.7     0.00001656      -796.5826249936  3.27E-05
    23 Broy./Diag. 0.20E+00    2.5     0.00001033      -796.5826105083  1.45E-05
    24 Broy./Diag. 0.20E+00    2.5     0.00000891      -796.5826057530  4.76E-06
    25 Broy./Diag. 0.20E+00    2.5     0.00000625      -796.5826190469 -1.33E-05
    26 Broy./Diag. 0.20E+00    2.7     0.00000562      -796.5826255383 -6.49E-06
    27 Broy./Diag. 0.20E+00    2.5     0.00000378      -796.5826240947  1.44E-06
    28 Broy./Diag. 0.20E+00    2.6     0.00000296      -796.5826129349  1.12E-05
    29 Broy./Diag. 0.20E+00    2.8     0.00000161      -796.5825992966  1.36E-05
    30 Broy./Diag. 0.20E+00    2.7     0.00000120      -796.5825894249  9.87E-06
    31 Broy./Diag. 0.20E+00    2.8     0.00000106      -796.5825880330  1.39E-06
    32 Broy./Diag. 0.20E+00    2.8     0.00000122      -796.5825827977  5.24E-06
    33 Broy./Diag. 0.20E+00    2.8     0.00000088      -796.5825770907  5.71E-06

  *** SCF run converged in    33 steps ***


  Electronic density on regular grids:       -264.0000000056       -0.0000000056
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000061
  Total charge density g-space grids:          -0.0000000061

  Overlap energy of the core charge distribution:               0.00000034395864
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.54660435500506
  Hartree energy:                                             273.40445994385169
  Exchange-correlation energy:                               -125.05348091971561
  Electronic entropic energy:                                  -0.00003316740990
  Fermi energy:                                                 0.08078140475335

  Total energy:                                              -796.58257709066743

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.053959                             -0.053959
       2     Au       1         11.095864                             -0.095864
       3     Au       1         10.953161                              0.046839
       4     Au       1         11.011056                             -0.011056
       5     Au       1         11.108854                             -0.108854
       6     Au       1         10.955696                              0.044304
       7     Au       1         10.967591                              0.032409
       8     Au       1         10.942524                              0.057476
       9     Au       1         10.993223                              0.006777
      10     Au       1         10.916329                              0.083671
      11     Au       1         10.962152                              0.037848
      12     Au       1         10.831582                              0.168418
      13     Au       1         10.942909                              0.057091
      14     Au       1         11.025983                             -0.025983
      15     Au       1         11.070238                             -0.070238
      16     Au       1         11.088945                             -0.088945
      17     Au       1         10.966140                              0.033860
      18     Au       1         10.954135                              0.045865
      19     Au       1         10.938287                              0.061713
      20     Au       1         10.933354                              0.066646
      21     Au       1         11.069914                             -0.069914
      22     Au       1         11.071704                             -0.071704
      23     Au       1         11.067024                             -0.067024
      24     Au       1         11.079376                             -0.079376
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.042                        -0.042
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.968                         0.032
      5       Au     1      11.000         10.991                         0.009
      6       Au     1      11.000         11.020                        -0.020
      7       Au     1      11.000         10.989                         0.011
      8       Au     1      11.000         10.982                         0.018
      9       Au     1      11.000         11.003                        -0.003
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.030                        -0.030
     12       Au     1      11.000         10.988                         0.012
     13       Au     1      11.000         10.984                         0.016
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.006                        -0.006
     16       Au     1      11.000         11.010                        -0.010
     17       Au     1      11.000         11.014                        -0.014
     18       Au     1      11.000         10.988                         0.012
     19       Au     1      11.000         10.991                         0.009
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.003                        -0.003
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.005                        -0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.582566665568493


 --------  Informations at step =    69 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5825666656
  Real energy change         =        -0.0001852296
  Predicted change in energy =        -0.0007724005
  Scaling factor             =         0.7913998191
  Step size                  =         0.2337574276
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               89.108

  Convergence check :
  Max. step size             =         0.2337574276
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0678217213
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0046463867
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0016036773
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     70
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.02356355      -796.5787593295 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.4     0.00886715      -796.5525883472  2.62E-02
     3 Broy./Diag. 0.20E+00    2.6     0.00764996      -796.5761979620 -2.36E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00293863      -796.5901970656 -1.40E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00125152      -796.5926170922 -2.42E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00062991      -796.5878122267  4.80E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00041911      -796.5843017786  3.51E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00047089      -796.5839598562  3.42E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00033034      -796.5841906733 -2.31E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00012989      -796.5839810999  2.10E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00011338      -796.5838559852  1.25E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00007792      -796.5836984746  1.58E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00009134      -796.5836115393  8.69E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00003536      -796.5835535382  5.80E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00001424      -796.5835350117  1.85E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000779      -796.5835480561 -1.30E-05
    17 Broy./Diag. 0.20E+00    2.6     0.00000590      -796.5835795255 -3.15E-05
    18 Broy./Diag. 0.20E+00    2.8     0.00000730      -796.5835914847 -1.20E-05
    19 Broy./Diag. 0.20E+00    2.8     0.00000480      -796.5835959867 -4.50E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000459      -796.5835878212  8.17E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000298      -796.5835858343  1.99E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000145      -796.5835881480 -2.31E-06
    23 Broy./Diag. 0.20E+00    2.5     0.00000108      -796.5835906177 -2.47E-06
    24 Broy./Diag. 0.20E+00    2.5     0.00000048      -796.5835868697  3.75E-06

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -263.9999999775        0.0000000225
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000220
  Total charge density g-space grids:           0.0000000220

  Overlap energy of the core charge distribution:               0.00000031004187
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.53317353944385
  Hartree energy:                                             273.40547317556451
  Exchange-correlation energy:                               -125.04207465340892
  Electronic entropic energy:                                  -0.00003159502407
  Fermi energy:                                                 0.08048736765254

  Total energy:                                              -796.58358686973418

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.057812                             -0.057812
       2     Au       1         11.087219                             -0.087219
       3     Au       1         10.951607                              0.048393
       4     Au       1         11.011713                             -0.011713
       5     Au       1         11.109807                             -0.109807
       6     Au       1         10.960611                              0.039389
       7     Au       1         10.965044                              0.034956
       8     Au       1         10.944456                              0.055544
       9     Au       1         10.993867                              0.006133
      10     Au       1         10.921020                              0.078980
      11     Au       1         10.960104                              0.039896
      12     Au       1         10.834413                              0.165587
      13     Au       1         10.942185                              0.057815
      14     Au       1         11.023162                             -0.023162
      15     Au       1         11.069370                             -0.069370
      16     Au       1         11.088600                             -0.088600
      17     Au       1         10.966081                              0.033919
      18     Au       1         10.954968                              0.045032
      19     Au       1         10.938534                              0.061466
      20     Au       1         10.932401                              0.067599
      21     Au       1         11.069964                             -0.069964
      22     Au       1         11.071170                             -0.071170
      23     Au       1         11.067183                             -0.067183
      24     Au       1         11.078708                             -0.078708
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.046                        -0.046
      2       Au     1      11.000         10.986                         0.014
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.970                         0.030
      5       Au     1      11.000         10.990                         0.010
      6       Au     1      11.000         11.021                        -0.021
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.982                         0.018
      9       Au     1      11.000         11.003                        -0.003
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.029                        -0.029
     12       Au     1      11.000         10.988                         0.012
     13       Au     1      11.000         10.985                         0.015
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.005                        -0.005
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.014                        -0.014
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.991                         0.009
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.005                        -0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.583567526016395


 --------  Informations at step =    70 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5835675260
  Real energy change         =        -0.0010008604
  Predicted change in energy =        -0.0008315828
  Scaling factor             =         0.7913998191
  Step size                  =         0.1077829178
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               64.846

  Convergence check :
  Max. step size             =         0.1077829178
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0286259980
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0032030552
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0007862384
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     71
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.03607485      -796.5811812483 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.01529261      -796.5793244197  1.86E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00861134      -796.5768251594  2.50E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00429142      -796.5930929524 -1.63E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00263291      -796.5922929422  8.00E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00047599      -796.5879706084  4.32E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00044215      -796.5846210957  3.35E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00028953      -796.5841179327  5.03E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00024766      -796.5844953294 -3.77E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00010978      -796.5845608287 -6.55E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00010553      -796.5843537779  2.07E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00009013      -796.5841621275  1.92E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00006062      -796.5840187739  1.43E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00003712      -796.5839922766  2.65E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00001717      -796.5840014348 -9.16E-06
    16 Broy./Diag. 0.20E+00    2.5     0.00001232      -796.5840178172 -1.64E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000633      -796.5840328822 -1.51E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000295      -796.5840342360 -1.35E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000167      -796.5840265519  7.68E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000220      -796.5840266022 -5.03E-08
    21 Broy./Diag. 0.20E+00    2.5     0.00000210      -796.5840281610 -1.56E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000169      -796.5840317140 -3.55E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000056      -796.5840329036 -1.19E-06

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


  Electronic density on regular grids:       -264.0000000277       -0.0000000277
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000282
  Total charge density g-space grids:          -0.0000000282

  Overlap energy of the core charge distribution:               0.00000030988858
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.53537254840876
  Hartree energy:                                             273.39965285861342
  Exchange-correlation energy:                               -125.03889889653671
  Electronic entropic energy:                                  -0.00003207770379
  Fermi energy:                                                 0.08053892476269

  Total energy:                                              -796.58403290360718

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.057999                             -0.057999
       2     Au       1         11.082944                             -0.082944
       3     Au       1         10.951534                              0.048466
       4     Au       1         11.013971                             -0.013971
       5     Au       1         11.109218                             -0.109218
       6     Au       1         10.965447                              0.034553
       7     Au       1         10.965459                              0.034541
       8     Au       1         10.940752                              0.059248
       9     Au       1         10.991863                              0.008137
      10     Au       1         10.922426                              0.077574
      11     Au       1         10.960245                              0.039755
      12     Au       1         10.842406                              0.157594
      13     Au       1         10.935912                              0.064088
      14     Au       1         11.021455                             -0.021455
      15     Au       1         11.072279                             -0.072279
      16     Au       1         11.089464                             -0.089464
      17     Au       1         10.966270                              0.033730
      18     Au       1         10.953301                              0.046699
      19     Au       1         10.938224                              0.061776
      20     Au       1         10.932191                              0.067809
      21     Au       1         11.069991                             -0.069991
      22     Au       1         11.070391                             -0.070391
      23     Au       1         11.067190                             -0.067190
      24     Au       1         11.079069                             -0.079069
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.047                        -0.047
      2       Au     1      11.000         10.984                         0.016
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.970                         0.030
      5       Au     1      11.000         10.990                         0.010
      6       Au     1      11.000         11.025                        -0.025
      7       Au     1      11.000         10.992                         0.008
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.002                        -0.002
     11       Au     1      11.000         11.029                        -0.029
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.984                         0.016
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.006                        -0.006
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.015                        -0.015
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.989                         0.011
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.005                        -0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.584017720702718


 --------  Informations at step =    71 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5840177207
  Real energy change         =        -0.0004501947
  Predicted change in energy =        -0.0003664620
  Scaling factor             =         0.7913998191
  Step size                  =         0.1194001625
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               61.143

  Convergence check :
  Max. step size             =         0.1194001625
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0314306259
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0025268887
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006735528
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     72
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00768794      -796.5842338949 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00529357      -796.6005023925 -1.63E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00100784      -796.5830205494  1.75E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00152086      -796.5837922529 -7.72E-04
     5 Broy./Diag. 0.20E+00    2.4     0.00030218      -796.5829425610  8.50E-04
     6 Broy./Diag. 0.20E+00    2.6     0.00007010      -796.5846201266 -1.68E-03
     7 Broy./Diag. 0.20E+00    2.7     0.00004729      -796.5850265764 -4.06E-04
     8 Broy./Diag. 0.20E+00    2.7     0.00005742      -796.5849637329  6.28E-05
     9 Broy./Diag. 0.20E+00    2.5     0.00004276      -796.5847138696  2.50E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00002624      -796.5846779416  3.59E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00002123      -796.5847064055 -2.85E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00001565      -796.5846962217  1.02E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00000815      -796.5845879742  1.08E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00000786      -796.5845043452  8.36E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000675      -796.5844100732  9.43E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000915      -796.5843846367  2.54E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000786      -796.5843553602  2.93E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000908      -796.5843487901  6.57E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000770      -796.5843308957  1.79E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000390      -796.5843210688  9.83E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000294      -796.5843189195  2.15E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000082      -796.5843236764 -4.76E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999997562        0.0000002438
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000002434
  Total charge density g-space grids:           0.0000002434

  Overlap energy of the core charge distribution:               0.00000031721908
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.53457765459950
  Hartree energy:                                             273.40013639425302
  Exchange-correlation energy:                               -125.03887790785809
  Electronic entropic energy:                                  -0.00003248813815
  Fermi energy:                                                 0.08067754712716

  Total energy:                                              -796.58432367638079

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.057560                             -0.057560
       2     Au       1         11.081894                             -0.081894
       3     Au       1         10.951572                              0.048428
       4     Au       1         11.012398                             -0.012398
       5     Au       1         11.108570                             -0.108570
       6     Au       1         10.970157                              0.029843
       7     Au       1         10.962470                              0.037530
       8     Au       1         10.939612                              0.060388
       9     Au       1         10.994366                              0.005634
      10     Au       1         10.921229                              0.078771
      11     Au       1         10.961219                              0.038781
      12     Au       1         10.846301                              0.153699
      13     Au       1         10.933501                              0.066499
      14     Au       1         11.019948                             -0.019948
      15     Au       1         11.072540                             -0.072540
      16     Au       1         11.090889                             -0.090889
      17     Au       1         10.966601                              0.033399
      18     Au       1         10.952576                              0.047424
      19     Au       1         10.938330                              0.061670
      20     Au       1         10.931635                              0.068365
      21     Au       1         11.070005                             -0.070005
      22     Au       1         11.069994                             -0.069994
      23     Au       1         11.067438                             -0.067438
      24     Au       1         11.079195                             -0.079195
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.046                        -0.046
      2       Au     1      11.000         10.982                         0.018
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.969                         0.031
      5       Au     1      11.000         10.991                         0.009
      6       Au     1      11.000         11.026                        -0.026
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.029                        -0.029
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.984                         0.016
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.006                        -0.006
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.015                        -0.015
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.989                         0.011
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.002                        -0.002
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.005                        -0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.584326148621813


 --------  Informations at step =    72 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5843261486
  Real energy change         =        -0.0003084279
  Predicted change in energy =        -0.0002322224
  Scaling factor             =         0.7913998191
  Step size                  =         0.0741711941
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               59.376

  Convergence check :
  Max. step size             =         0.0741711941
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0219686776
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0026145411
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006232806
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     73
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.6     0.01557339      -796.5850545208 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.00694392      -796.5505061708  3.45E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00140734      -796.5782254573 -2.77E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00269290      -796.5785233347 -2.98E-04
     5 Broy./Diag. 0.20E+00    2.6     0.00031685      -796.5831105832 -4.59E-03
     6 Broy./Diag. 0.20E+00    2.7     0.00011114      -796.5821210160  9.90E-04
     7 Broy./Diag. 0.20E+00    2.8     0.00018504      -796.5823934405 -2.72E-04
     8 Broy./Diag. 0.20E+00    2.8     0.00019591      -796.5828524854 -4.59E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00013107      -796.5831784571 -3.26E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00011169      -796.5835078400 -3.29E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00013092      -796.5838074881 -3.00E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00006975      -796.5841080788 -3.01E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00003188      -796.5843135985 -2.06E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00001907      -796.5844405504 -1.27E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00001541      -796.5845538059 -1.13E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00000930      -796.5845814166 -2.76E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000236      -796.5846052023 -2.38E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000472      -796.5845999060  5.30E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000620      -796.5845937977  6.11E-06
    20 Broy./Diag. 0.20E+00    2.4     0.00000330      -796.5845869864  6.81E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000143      -796.5845852623  1.72E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000046      -796.5845836917  1.57E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999998920        0.0000001080
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001075
  Total charge density g-space grids:           0.0000001075

  Overlap energy of the core charge distribution:               0.00000031794171
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.54635160697910
  Hartree energy:                                             273.39374163330552
  Exchange-correlation energy:                               -125.04451322130591
  Electronic entropic energy:                                  -0.00003638221941
  Fermi energy:                                                 0.08097791985723

  Total energy:                                              -796.58458369167442

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.055947                             -0.055947
       2     Au       1         11.082263                             -0.082263
       3     Au       1         10.952487                              0.047513
       4     Au       1         11.014254                             -0.014254
       5     Au       1         11.108328                             -0.108328
       6     Au       1         10.973298                              0.026702
       7     Au       1         10.959609                              0.040391
       8     Au       1         10.936174                              0.063826
       9     Au       1         10.992366                              0.007634
      10     Au       1         10.919309                              0.080691
      11     Au       1         10.965479                              0.034521
      12     Au       1         10.851017                              0.148983
      13     Au       1         10.925991                              0.074009
      14     Au       1         11.020064                             -0.020064
      15     Au       1         11.074463                             -0.074463
      16     Au       1         11.094824                             -0.094824
      17     Au       1         10.966902                              0.033098
      18     Au       1         10.949493                              0.050507
      19     Au       1         10.939132                              0.060868
      20     Au       1         10.931356                              0.068644
      21     Au       1         11.070061                             -0.070061
      22     Au       1         11.069486                             -0.069486
      23     Au       1         11.067624                             -0.067624
      24     Au       1         11.080072                             -0.080072
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.045                        -0.045
      2       Au     1      11.000         10.982                         0.018
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.969                         0.031
      5       Au     1      11.000         10.991                         0.009
      6       Au     1      11.000         11.028                        -0.028
      7       Au     1      11.000         10.992                         0.008
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.031                        -0.031
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.007                        -0.007
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.988                         0.012
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.584582101445335


 --------  Informations at step =    73 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5845821014
  Real energy change         =        -0.0002559528
  Predicted change in energy =        -0.0002282760
  Scaling factor             =         0.7913998191
  Step size                  =         0.1431438978
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               60.050

  Convergence check :
  Max. step size             =         0.1431438978
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0421190045
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0022794193
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005718246
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     74
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01335951      -796.5857913117 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00735786      -796.6235394305 -3.77E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00271163      -796.5915381676  3.20E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00257459      -796.5868147926  4.72E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00048290      -796.5830941931  3.72E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00015611      -796.5860382934 -2.94E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00008221      -796.5864968267 -4.59E-04
     8 Broy./Diag. 0.20E+00    2.7     0.00003648      -796.5864954892  1.34E-06
     9 Broy./Diag. 0.20E+00    2.7     0.00003569      -796.5859090882  5.86E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00003580      -796.5856486281  2.60E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00004942      -796.5856258424  2.28E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00005436      -796.5855834823  4.24E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00002771      -796.5853318197  2.52E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00002451      -796.5851634055  1.68E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00000909      -796.5849472358  2.16E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00000636      -796.5848798062  6.74E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000269      -796.5848349952  4.48E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000329      -796.5848448293 -9.83E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000170      -796.5848687417 -2.39E-05
    20 Broy./Diag. 0.20E+00    2.5     0.00000094      -796.5848752971 -6.56E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:       -264.0000001983       -0.0000001983
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000001987
  Total charge density g-space grids:          -0.0000001987

  Overlap energy of the core charge distribution:               0.00000032524257
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.54322034125556
  Hartree energy:                                             273.39700298120107
  Exchange-correlation energy:                               -125.04493429504247
  Electronic entropic energy:                                  -0.00003700330490
  Fermi energy:                                                 0.08104071997169

  Total energy:                                              -796.58487529709862

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.055172                             -0.055172
       2     Au       1         11.083071                             -0.083071
       3     Au       1         10.954247                              0.045753
       4     Au       1         11.011776                             -0.011776
       5     Au       1         11.108298                             -0.108298
       6     Au       1         10.973033                              0.026967
       7     Au       1         10.954297                              0.045703
       8     Au       1         10.938586                              0.061414
       9     Au       1         10.997038                              0.002962
      10     Au       1         10.914902                              0.085098
      11     Au       1         10.967191                              0.032809
      12     Au       1         10.851404                              0.148596
      13     Au       1         10.927057                              0.072943
      14     Au       1         11.019087                             -0.019087
      15     Au       1         11.075062                             -0.075062
      16     Au       1         11.094950                             -0.094950
      17     Au       1         10.967437                              0.032563
      18     Au       1         10.949672                              0.050328
      19     Au       1         10.939569                              0.060431
      20     Au       1         10.930839                              0.069161
      21     Au       1         11.070265                             -0.070265
      22     Au       1         11.069384                             -0.069384
      23     Au       1         11.067838                             -0.067838
      24     Au       1         11.079827                             -0.079827
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.044                        -0.044
      2       Au     1      11.000         10.982                         0.018
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.969                         0.031
      5       Au     1      11.000         10.992                         0.008
      6       Au     1      11.000         11.025                        -0.025
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.981                         0.019
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.031                        -0.031
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.007                        -0.007
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.988                         0.012
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.584880632903037


 --------  Informations at step =    74 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5848806329
  Real energy change         =        -0.0002985315
  Predicted change in energy =        -0.0002459124
  Scaling factor             =         0.7913998191
  Step size                  =         0.1206398585
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               54.197

  Convergence check :
  Max. step size             =         0.1206398585
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0297365752
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0016667718
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005240287
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     75
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00826907      -796.5862615249 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00170291      -796.5926671674 -6.41E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00173123      -796.5891274003  3.54E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00046069      -796.5835597239  5.57E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00028750      -796.5829057969  6.54E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00008730      -796.5835768150 -6.71E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00003128      -796.5849178816 -1.34E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00005736      -796.5850071474 -8.93E-05
     9 Broy./Diag. 0.20E+00    2.5     0.00003917      -796.5849226687  8.45E-05
    10 Broy./Diag. 0.20E+00    2.5     0.00002819      -796.5849239293 -1.26E-06
    11 Broy./Diag. 0.20E+00    2.5     0.00001898      -796.5849794328 -5.55E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00001690      -796.5850151036 -3.57E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00001439      -796.5850540690 -3.90E-05
    14 Broy./Diag. 0.20E+00    2.6     0.00000776      -796.5850754336 -2.14E-05
    15 Broy./Diag. 0.20E+00    2.8     0.00000642      -796.5850855174 -1.01E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000303      -796.5850935246 -8.01E-06
    17 Broy./Diag. 0.20E+00    2.5     0.00000324      -796.5851015611 -8.04E-06
    18 Broy./Diag. 0.20E+00    2.7     0.00000168      -796.5851079763 -6.42E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000086      -796.5851130834 -5.11E-06

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


  Electronic density on regular grids:       -264.0000000047       -0.0000000047
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000051
  Total charge density g-space grids:          -0.0000000051

  Overlap energy of the core charge distribution:               0.00000032424655
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.54471166554049
  Hartree energy:                                             273.39844170419133
  Exchange-correlation energy:                               -125.04810202575885
  Electronic entropic energy:                                  -0.00003710513379
  Fermi energy:                                                 0.08102066279006

  Total energy:                                              -796.58511308336517

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.054569                             -0.054569
       2     Au       1         11.083444                             -0.083444
       3     Au       1         10.955464                              0.044536
       4     Au       1         11.011298                             -0.011298
       5     Au       1         11.107096                             -0.107096
       6     Au       1         10.971605                              0.028395
       7     Au       1         10.953844                              0.046156
       8     Au       1         10.940681                              0.059319
       9     Au       1         10.997080                              0.002920
      10     Au       1         10.913172                              0.086828
      11     Au       1         10.969633                              0.030367
      12     Au       1         10.850142                              0.149858
      13     Au       1         10.926833                              0.073167
      14     Au       1         11.017955                             -0.017955
      15     Au       1         11.076511                             -0.076511
      16     Au       1         11.094877                             -0.094877
      17     Au       1         10.967594                              0.032406
      18     Au       1         10.950033                              0.049967
      19     Au       1         10.940253                              0.059747
      20     Au       1         10.930363                              0.069637
      21     Au       1         11.070446                             -0.070446
      22     Au       1         11.069403                             -0.069403
      23     Au       1         11.067876                             -0.067876
      24     Au       1         11.079828                             -0.079828
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.043                        -0.043
      2       Au     1      11.000         10.983                         0.017
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.970                         0.030
      5       Au     1      11.000         10.992                         0.008
      6       Au     1      11.000         11.023                        -0.023
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.981                         0.019
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.001                        -0.001
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.007                        -0.007
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.989                         0.011
     19       Au     1      11.000         10.987                         0.013
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.585115728598339


 --------  Informations at step =    75 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5851157286
  Real energy change         =        -0.0002350957
  Predicted change in energy =        -0.0001592617
  Scaling factor             =         0.7913998191
  Step size                  =         0.0721055446
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               51.918

  Convergence check :
  Max. step size             =         0.0721055446
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0178027429
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015697206
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004068215
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     76
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00781153      -796.5855740109 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.4     0.00139452      -796.5834937553  2.08E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00084948      -796.5897545938 -6.26E-03
     4 Broy./Diag. 0.20E+00    2.3     0.00084742      -796.5865426398  3.21E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00025362      -796.5853651475  1.18E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00007197      -796.5847181330  6.47E-04
     7 Broy./Diag. 0.20E+00    2.5     0.00004882      -796.5850392439 -3.21E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00006266      -796.5851369383 -9.77E-05
     9 Broy./Diag. 0.20E+00    2.4     0.00004193      -796.5850789409  5.80E-05
    10 Broy./Diag. 0.20E+00    2.4     0.00002761      -796.5851038168 -2.49E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00003334      -796.5851182981 -1.45E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00002290      -796.5851238335 -5.54E-06
    13 Broy./Diag. 0.20E+00    2.4     0.00000763      -796.5851598499 -3.60E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00000314      -796.5852021425 -4.23E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000686      -796.5852391429 -3.70E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000410      -796.5852703529 -3.12E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000460      -796.5852812123 -1.09E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000489      -796.5852884882 -7.28E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000412      -796.5853009808 -1.25E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000328      -796.5853082230 -7.24E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000163      -796.5853117171 -3.49E-06
    22 Broy./Diag. 0.20E+00    2.6     0.00000085      -796.5853112826  4.34E-07

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999998471        0.0000001529
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001524
  Total charge density g-space grids:           0.0000001524

  Overlap energy of the core charge distribution:               0.00000032117643
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.54290089110282
  Hartree energy:                                             273.40063661046679
  Exchange-correlation energy:                               -125.04868451085910
  Electronic entropic energy:                                  -0.00003694809061
  Fermi energy:                                                 0.08091727788303

  Total energy:                                              -796.58531128257482

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.054484                             -0.054484
       2     Au       1         11.083047                             -0.083047
       3     Au       1         10.956686                              0.043314
       4     Au       1         11.011065                             -0.011065
       5     Au       1         11.105853                             -0.105853
       6     Au       1         10.968871                              0.031129
       7     Au       1         10.956048                              0.043952
       8     Au       1         10.943098                              0.056902
       9     Au       1         10.995913                              0.004087
      10     Au       1         10.911066                              0.088934
      11     Au       1         10.972740                              0.027260
      12     Au       1         10.848331                              0.151669
      13     Au       1         10.926734                              0.073266
      14     Au       1         11.016649                             -0.016649
      15     Au       1         11.078453                             -0.078453
      16     Au       1         11.094184                             -0.094184
      17     Au       1         10.967580                              0.032420
      18     Au       1         10.950502                              0.049498
      19     Au       1         10.940937                              0.059063
      20     Au       1         10.930065                              0.069935
      21     Au       1         11.070565                             -0.070565
      22     Au       1         11.069535                             -0.069535
      23     Au       1         11.067835                             -0.067835
      24     Au       1         11.079759                             -0.079759
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.044                        -0.044
      2       Au     1      11.000         10.984                         0.016
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.972                         0.028
      5       Au     1      11.000         10.992                         0.008
      6       Au     1      11.000         11.020                        -0.020
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.000                        -0.000
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.008                        -0.008
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.987                         0.013
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.585309682737261


 --------  Informations at step =    76 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5853096827
  Real energy change         =        -0.0001939541
  Predicted change in energy =        -0.0001460816
  Scaling factor             =         0.7913998191
  Step size                  =         0.0774358282
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               59.111

  Convergence check :
  Max. step size             =         0.0774358282
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0189776158
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0017235987
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003949148
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     77
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00552011      -796.5850387198 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00218249      -796.5765919486  8.45E-03
     3 Broy./Diag. 0.20E+00    2.3     0.00091037      -796.5865728224 -9.98E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00102424      -796.5859506299  6.22E-04
     5 Broy./Diag. 0.20E+00    2.4     0.00018117      -796.5862207113 -2.70E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00004393      -796.5851996565  1.02E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00002952      -796.5850110149  1.89E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00002523      -796.5850518844 -4.09E-05
     9 Broy./Diag. 0.20E+00    2.5     0.00001771      -796.5851653320 -1.13E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00001897      -796.5852163312 -5.10E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00001441      -796.5852378235 -2.15E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00000853      -796.5852579561 -2.01E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00000579      -796.5853191173 -6.12E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00000921      -796.5853839974 -6.49E-05
    15 Broy./Diag. 0.20E+00    2.8     0.00000537      -796.5854175921 -3.36E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000612      -796.5854372019 -1.96E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000253      -796.5854506210 -1.34E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000137      -796.5854583926 -7.77E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000162      -796.5854606473 -2.25E-06
    20 Broy./Diag. 0.20E+00    2.4     0.00000124      -796.5854639039 -3.26E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000080      -796.5854659271 -2.02E-06

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


  Electronic density on regular grids:       -263.9999998263        0.0000001737
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001732
  Total charge density g-space grids:           0.0000001732

  Overlap energy of the core charge distribution:               0.00000031572914
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.53860086603112
  Hartree energy:                                             273.40316500837713
  Exchange-correlation energy:                               -125.04706809042928
  Electronic entropic energy:                                  -0.00003638044616
  Fermi energy:                                                 0.08089806356469

  Total energy:                                              -796.58546592706602

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.054512                             -0.054512
       2     Au       1         11.082703                             -0.082703
       3     Au       1         10.956822                              0.043178
       4     Au       1         11.010801                             -0.010801
       5     Au       1         11.103912                             -0.103912
       6     Au       1         10.967274                              0.032726
       7     Au       1         10.959713                              0.040287
       8     Au       1         10.944731                              0.055269
       9     Au       1         10.995074                              0.004926
      10     Au       1         10.910387                              0.089613
      11     Au       1         10.974008                              0.025992
      12     Au       1         10.847413                              0.152587
      13     Au       1         10.926471                              0.073529
      14     Au       1         11.015434                             -0.015434
      15     Au       1         11.080070                             -0.080070
      16     Au       1         11.093411                             -0.093411
      17     Au       1         10.967448                              0.032552
      18     Au       1         10.950735                              0.049265
      19     Au       1         10.941349                              0.058651
      20     Au       1         10.929936                              0.070064
      21     Au       1         11.070649                             -0.070649
      22     Au       1         11.069652                             -0.069652
      23     Au       1         11.067786                             -0.067786
      24     Au       1         11.079711                             -0.079711
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.044                        -0.044
      2       Au     1      11.000         10.984                         0.016
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.974                         0.026
      5       Au     1      11.000         10.992                         0.008
      6       Au     1      11.000         11.019                        -0.019
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         11.000                         0.000
     11       Au     1      11.000         11.031                        -0.031
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.005                        -0.005
     15       Au     1      11.000         11.008                        -0.008
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.987                         0.013
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.585464481072222


 --------  Informations at step =    77 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5854644811
  Real energy change         =        -0.0001547983
  Predicted change in energy =        -0.0000945566
  Scaling factor             =         0.7913998191
  Step size                  =         0.0569834396
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               56.528

  Convergence check :
  Max. step size             =         0.0569834396
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0155242921
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015337199
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004308735
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     78
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01227843      -796.5848279124 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00838023      -796.5615931426  2.32E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00263566      -796.5908497651 -2.93E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00332870      -796.5875689521  3.28E-03
     5 Broy./Diag. 0.20E+00    2.5     0.00050466      -796.5876668545 -9.79E-05
     6 Broy./Diag. 0.20E+00    2.5     0.00015064      -796.5850252424  2.64E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00009530      -796.5843058139  7.19E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00004075      -796.5845109947 -2.05E-04
     9 Broy./Diag. 0.20E+00    2.8     0.00004375      -796.5849773463 -4.66E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00005172      -796.5851308735 -1.54E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00002836      -796.5851212957  9.58E-06
    12 Broy./Diag. 0.20E+00    2.4     0.00003216      -796.5851612243 -3.99E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00001694      -796.5853849144 -2.24E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00001974      -796.5855946375 -2.10E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00001704      -796.5857455359 -1.51E-04
    16 Broy./Diag. 0.20E+00    2.5     0.00001877      -796.5858052308 -5.97E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00001104      -796.5858189748 -1.37E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000574      -796.5858199322 -9.57E-07
    19 Broy./Diag. 0.20E+00    2.5     0.00000526      -796.5858232867 -3.35E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000403      -796.5858281687 -4.88E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000202      -796.5858251406  3.03E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000139      -796.5858243465  7.94E-07
    23 Broy./Diag. 0.20E+00    2.4     0.00000108      -796.5858223012  2.05E-06
    24 Broy./Diag. 0.20E+00    2.5     0.00000056      -796.5858223098 -8.61E-09

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -264.0000000290       -0.0000000290
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000295
  Total charge density g-space grids:          -0.0000000295

  Overlap energy of the core charge distribution:               0.00000030486071
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.52559368358629
  Hartree energy:                                             273.41087563744378
  Exchange-correlation energy:                               -125.04212897436068
  Electronic entropic energy:                                  -0.00003531496218
  Fermi energy:                                                 0.08085286452805

  Total energy:                                              -796.58582230982029

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.055313                             -0.055313
       2     Au       1         11.081511                             -0.081511
       3     Au       1         10.956117                              0.043883
       4     Au       1         11.010336                             -0.010336
       5     Au       1         11.099429                             -0.099429
       6     Au       1         10.963183                              0.036817
       7     Au       1         10.969525                              0.030475
       8     Au       1         10.948432                              0.051568
       9     Au       1         10.993323                              0.006677
      10     Au       1         10.910001                              0.089999
      11     Au       1         10.974962                              0.025038
      12     Au       1         10.846362                              0.153638
      13     Au       1         10.925718                              0.074282
      14     Au       1         11.012991                             -0.012991
      15     Au       1         11.083648                             -0.083648
      16     Au       1         11.091401                             -0.091401
      17     Au       1         10.966874                              0.033126
      18     Au       1         10.950801                              0.049199
      19     Au       1         10.942098                              0.057902
      20     Au       1         10.929977                              0.070023
      21     Au       1         11.070703                             -0.070703
      22     Au       1         11.069954                             -0.069954
      23     Au       1         11.067628                             -0.067628
      24     Au       1         11.079713                             -0.079713
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.044                        -0.044
      2       Au     1      11.000         10.984                         0.016
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.977                         0.023
      5       Au     1      11.000         10.992                         0.008
      6       Au     1      11.000         11.017                        -0.017
      7       Au     1      11.000         10.994                         0.006
      8       Au     1      11.000         10.977                         0.023
      9       Au     1      11.000         11.002                        -0.002
     10       Au     1      11.000         10.999                         0.001
     11       Au     1      11.000         11.031                        -0.031
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.009                        -0.009
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.987                         0.013
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.585822821215174


 --------  Informations at step =    78 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5858228212
  Real energy change         =        -0.0003583401
  Predicted change in energy =        -0.0002539864
  Scaling factor             =         0.7913998191
  Step size                  =         0.1518613384
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               64.274

  Convergence check :
  Max. step size             =         0.1518613384
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0427391443
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0024419004
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005593629
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     79
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01068057      -796.5858829983 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00505550      -796.5785945472  7.29E-03
     3 Broy./Diag. 0.20E+00    2.5     0.00259109      -796.5923815413 -1.38E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00274255      -796.5882801948  4.10E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00054443      -796.5872360821  1.04E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00012198      -796.5853422232  1.89E-03
     7 Broy./Diag. 0.20E+00    2.5     0.00008174      -796.5850017367  3.40E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00002625      -796.5853063375 -3.05E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00001295      -796.5856937164 -3.87E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00001477      -796.5857672533 -7.35E-05
    11 Broy./Diag. 0.20E+00    2.7     0.00001534      -796.5857147200  5.25E-05
    12 Broy./Diag. 0.20E+00    2.6     0.00002408      -796.5857288864 -1.42E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00001692      -796.5858633381 -1.34E-04
    14 Broy./Diag. 0.20E+00    2.5     0.00000740      -796.5860104344 -1.47E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00000774      -796.5860772904 -6.69E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000537      -796.5861285286 -5.12E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000650      -796.5861286785 -1.50E-07
    18 Broy./Diag. 0.20E+00    2.4     0.00000279      -796.5861354488 -6.77E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000203      -796.5861388922 -3.44E-06
    20 Broy./Diag. 0.20E+00    2.6     0.00000133      -796.5861396538 -7.62E-07
    21 Broy./Diag. 0.20E+00    2.6     0.00000099      -796.5861379402  1.71E-06

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


  Electronic density on regular grids:       -264.0000001036       -0.0000001036
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000001040
  Total charge density g-space grids:          -0.0000001040

  Overlap energy of the core charge distribution:               0.00000029792872
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51351563554186
  Hartree energy:                                             273.41861266197651
  Exchange-correlation energy:                               -125.03810464646243
  Electronic entropic energy:                                  -0.00003424294404
  Fermi energy:                                                 0.08085346091711

  Total energy:                                              -796.58613794022722

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.056311                             -0.056311
       2     Au       1         11.080363                             -0.080363
       3     Au       1         10.954603                              0.045397
       4     Au       1         11.009952                             -0.009952
       5     Au       1         11.094707                             -0.094707
       6     Au       1         10.959983                              0.040017
       7     Au       1         10.978941                              0.021059
       8     Au       1         10.951264                              0.048736
       9     Au       1         10.992492                              0.007508
      10     Au       1         10.911708                              0.088292
      11     Au       1         10.972760                              0.027240
      12     Au       1         10.847080                              0.152920
      13     Au       1         10.924824                              0.075176
      14     Au       1         11.011090                             -0.011090
      15     Au       1         11.087004                             -0.087004
      16     Au       1         11.089550                             -0.089550
      17     Au       1         10.966342                              0.033658
      18     Au       1         10.950257                              0.049743
      19     Au       1         10.942517                              0.057483
      20     Au       1         10.930186                              0.069814
      21     Au       1         11.070734                             -0.070734
      22     Au       1         11.070119                             -0.070119
      23     Au       1         11.067457                             -0.067457
      24     Au       1         11.079754                             -0.079754
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.045                        -0.045
      2       Au     1      11.000         10.984                         0.016
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.015                        -0.015
      7       Au     1      11.000         10.996                         0.004
      8       Au     1      11.000         10.975                         0.025
      9       Au     1      11.000         11.001                        -0.001
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.031                        -0.031
     12       Au     1      11.000         10.986                         0.014
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.009                        -0.009
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.586135932480261


 --------  Informations at step =    79 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5861359325
  Real energy change         =        -0.0003131113
  Predicted change in energy =        -0.0002210134
  Scaling factor             =         0.7913998191
  Step size                  =         0.1527877338
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               57.707

  Convergence check :
  Max. step size             =         0.1527877338
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0436625550
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0020821396
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005598986
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     80
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00738000      -796.5872914555 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00146857      -796.6022584848 -1.50E-02
     3 Broy./Diag. 0.20E+00    2.5     0.00078891      -796.5917904203  1.05E-02
     4 Broy./Diag. 0.20E+00    2.6     0.00055060      -796.5874066505  4.38E-03
     5 Broy./Diag. 0.20E+00    2.7     0.00038732      -796.5848398756  2.57E-03
     6 Broy./Diag. 0.20E+00    2.7     0.00003383      -796.5857483618 -9.08E-04
     7 Broy./Diag. 0.20E+00    2.7     0.00003991      -796.5863147527 -5.66E-04
     8 Broy./Diag. 0.20E+00    2.8     0.00003763      -796.5866674646 -3.53E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00002339      -796.5867159531 -4.85E-05
    10 Broy./Diag. 0.20E+00    2.8     0.00001448      -796.5866222275  9.37E-05
    11 Broy./Diag. 0.20E+00    2.7     0.00001678      -796.5865344101  8.78E-05
    12 Broy./Diag. 0.20E+00    2.7     0.00001161      -796.5864932871  4.11E-05
    13 Broy./Diag. 0.20E+00    2.7     0.00000496      -796.5864837942  9.49E-06
    14 Broy./Diag. 0.20E+00    2.5     0.00000222      -796.5864682881  1.55E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000410      -796.5864494647  1.88E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000335      -796.5864346966  1.48E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000265      -796.5864141880  2.05E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000246      -796.5864059196  8.27E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000228      -796.5863992715  6.65E-06
    20 Broy./Diag. 0.20E+00    2.7     0.00000273      -796.5863966141  2.66E-06
    21 Broy./Diag. 0.20E+00    2.7     0.00000099      -796.5863961380  4.76E-07

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


  Electronic density on regular grids:       -264.0000001014       -0.0000001014
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000001019
  Total charge density g-space grids:          -0.0000001019

  Overlap energy of the core charge distribution:               0.00000030013853
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50850299168661
  Hartree energy:                                             273.42305110984159
  Exchange-correlation energy:                               -125.03778881632927
  Electronic entropic energy:                                  -0.00003407686091
  Fermi energy:                                                 0.08092978230585

  Total energy:                                              -796.58639613795594

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.057433                             -0.057433
       2     Au       1         11.079500                             -0.079500
       3     Au       1         10.952811                              0.047189
       4     Au       1         11.009666                             -0.009666
       5     Au       1         11.092106                             -0.092106
       6     Au       1         10.958324                              0.041676
       7     Au       1         10.983835                              0.016165
       8     Au       1         10.952346                              0.047654
       9     Au       1         10.992970                              0.007030
      10     Au       1         10.914056                              0.085944
      11     Au       1         10.969418                              0.030582
      12     Au       1         10.849189                              0.150811
      13     Au       1         10.923891                              0.076109
      14     Au       1         11.010284                             -0.010284
      15     Au       1         11.088983                             -0.088983
      16     Au       1         11.088947                             -0.088947
      17     Au       1         10.966188                              0.033812
      18     Au       1         10.948999                              0.051001
      19     Au       1         10.942600                              0.057400
      20     Au       1         10.930368                              0.069632
      21     Au       1         11.070689                             -0.070689
      22     Au       1         11.070087                             -0.070087
      23     Au       1         11.067317                             -0.067317
      24     Au       1         11.079996                             -0.079996
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.045                        -0.045
      2       Au     1      11.000         10.983                         0.017
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.981                         0.019
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.015                        -0.015
      7       Au     1      11.000         10.998                         0.002
      8       Au     1      11.000         10.973                         0.027
      9       Au     1      11.000         11.000                         0.000
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.030                        -0.030
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.010                        -0.010
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.586395549083250


 --------  Informations at step =    80 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5863955491
  Real energy change         =        -0.0002596166
  Predicted change in energy =        -0.0001925182
  Scaling factor             =         0.7913998191
  Step size                  =         0.1205316770
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               59.761

  Convergence check :
  Max. step size             =         0.1205316770
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0347202254
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0014040354
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004633330
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     81
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.7     0.00586150      -796.5876447432 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.5     0.00404092      -796.6118624845 -2.42E-02
     3 Broy./Diag. 0.20E+00    2.6     0.00113481      -796.5912231034  2.06E-02
     4 Broy./Diag. 0.20E+00    2.6     0.00130495      -796.5878878626  3.34E-03
     5 Broy./Diag. 0.20E+00    2.7     0.00046353      -796.5847382376  3.15E-03
     6 Broy./Diag. 0.20E+00    2.7     0.00013143      -796.5864659442 -1.73E-03
     7 Broy./Diag. 0.20E+00    2.7     0.00007605      -796.5871482922 -6.82E-04
     8 Broy./Diag. 0.20E+00    2.7     0.00008653      -796.5873901179 -2.42E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00007502      -796.5872266280  1.63E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00004737      -796.5870751854  1.51E-04
    11 Broy./Diag. 0.20E+00    2.7     0.00002892      -796.5869893698  8.58E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00001888      -796.5869890644  3.05E-07
    13 Broy./Diag. 0.20E+00    2.4     0.00000833      -796.5869399406  4.91E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00001184      -796.5868657280  7.42E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000889      -796.5866989266  1.67E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00001451      -796.5866433268  5.56E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000822      -796.5865969614  4.64E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000815      -796.5865989720 -2.01E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000672      -796.5865992282 -2.56E-07
    20 Broy./Diag. 0.20E+00    2.4     0.00000411      -796.5865968813  2.35E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000273      -796.5865914266  5.45E-06
    22 Broy./Diag. 0.20E+00    2.5     0.00000091      -796.5865913112  1.15E-07

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999994658        0.0000005342
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000005338
  Total charge density g-space grids:           0.0000005338

  Overlap energy of the core charge distribution:               0.00000030586908
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50711562367042
  Hartree energy:                                             273.42497624419451
  Exchange-correlation energy:                               -125.03852184231638
  Electronic entropic energy:                                  -0.00003399618060
  Fermi energy:                                                 0.08101798337722

  Total energy:                                              -796.58659131119953

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.057659                             -0.057659
       2     Au       1         11.078997                             -0.078997
       3     Au       1         10.952320                              0.047680
       4     Au       1         11.009873                             -0.009873
       5     Au       1         11.091206                             -0.091206
       6     Au       1         10.958183                              0.041817
       7     Au       1         10.983426                              0.016574
       8     Au       1         10.952283                              0.047717
       9     Au       1         10.995575                              0.004425
      10     Au       1         10.914997                              0.085003
      11     Au       1         10.966641                              0.033359
      12     Au       1         10.850524                              0.149476
      13     Au       1         10.924537                              0.075463
      14     Au       1         11.010177                             -0.010177
      15     Au       1         11.089680                             -0.089680
      16     Au       1         11.088346                             -0.088346
      17     Au       1         10.966264                              0.033736
      18     Au       1         10.948533                              0.051467
      19     Au       1         10.942321                              0.057679
      20     Au       1         10.930454                              0.069546
      21     Au       1         11.070748                             -0.070748
      22     Au       1         11.070089                             -0.070089
      23     Au       1         11.067197                             -0.067197
      24     Au       1         11.079972                             -0.079972
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.045                        -0.045
      2       Au     1      11.000         10.983                         0.017
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.981                         0.019
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.015                        -0.015
      7       Au     1      11.000         10.998                         0.002
      8       Au     1      11.000         10.973                         0.027
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         10.997                         0.003
     11       Au     1      11.000         11.030                        -0.030
     12       Au     1      11.000         10.987                         0.013
     13       Au     1      11.000         10.983                         0.017
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.010                        -0.010
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.586595185671285


 --------  Informations at step =    81 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5865951857
  Real energy change         =        -0.0001996366
  Predicted change in energy =        -0.0001339217
  Scaling factor             =         0.7913998191
  Step size                  =         0.0656802871
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               61.751

  Convergence check :
  Max. step size             =         0.0656802871
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0200720858
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015844229
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004667588
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     82
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.01047322      -796.5891724829 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00301674      -796.6145423917 -2.54E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00251001      -796.5945889247  2.00E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00158115      -796.5875475611  7.04E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00065481      -796.5838869854  3.66E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00016765      -796.5858381710 -1.95E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00008302      -796.5871102913 -1.27E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00011818      -796.5875242709 -4.14E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00007544      -796.5873098010  2.14E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00006392      -796.5872246340  8.52E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00004547      -796.5871993896  2.52E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00002513      -796.5872395842 -4.02E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00000864      -796.5872128993  2.67E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00001032      -796.5871833820  2.95E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000848      -796.5870242373  1.59E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00000980      -796.5869412533  8.30E-05
    17 Broy./Diag. 0.20E+00    2.6     0.00000775      -796.5868725701  6.87E-05
    18 Broy./Diag. 0.20E+00    2.7     0.00001026      -796.5868689088  3.66E-06
    19 Broy./Diag. 0.20E+00    2.7     0.00000902      -796.5868663680  2.54E-06
    20 Broy./Diag. 0.20E+00    2.7     0.00000627      -796.5868652123  1.16E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000380      -796.5868594453  5.77E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000121      -796.5868590099  4.35E-07
    23 Broy./Diag. 0.20E+00    2.4     0.00000119      -796.5868578041  1.21E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00000067      -796.5868598829 -2.08E-06

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:       -264.0000002591       -0.0000002591
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000002596
  Total charge density g-space grids:          -0.0000002596

  Overlap energy of the core charge distribution:               0.00000031578557
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51047685145778
  Hartree energy:                                             273.42592082464898
  Exchange-correlation energy:                               -125.04309567913765
  Electronic entropic energy:                                  -0.00003454941108
  Fermi energy:                                                 0.08109446608018

  Total energy:                                              -796.58685988291211

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.058385                             -0.058385
       2     Au       1         11.078361                             -0.078361
       3     Au       1         10.952085                              0.047915
       4     Au       1         11.010264                             -0.010264
       5     Au       1         11.089698                             -0.089698
       6     Au       1         10.958536                              0.041464
       7     Au       1         10.980191                              0.019809
       8     Au       1         10.951848                              0.048152
       9     Au       1         10.999713                              0.000287
      10     Au       1         10.915841                              0.084159
      11     Au       1         10.964302                              0.035698
      12     Au       1         10.851955                              0.148045
      13     Au       1         10.924847                              0.075153
      14     Au       1         11.010380                             -0.010380
      15     Au       1         11.090236                             -0.090236
      16     Au       1         11.088570                             -0.088570
      17     Au       1         10.966457                              0.033543
      18     Au       1         10.947636                              0.052364
      19     Au       1         10.942268                              0.057732
      20     Au       1         10.930384                              0.069616
      21     Au       1         11.070777                             -0.070777
      22     Au       1         11.070109                             -0.070109
      23     Au       1         11.066996                             -0.066996
      24     Au       1         11.080160                             -0.080160
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.046                        -0.046
      2       Au     1      11.000         10.983                         0.017
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.980                         0.020
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.014                        -0.014
      7       Au     1      11.000         10.998                         0.002
      8       Au     1      11.000         10.974                         0.026
      9       Au     1      11.000         10.999                         0.001
     10       Au     1      11.000         10.997                         0.003
     11       Au     1      11.000         11.031                        -0.031
     12       Au     1      11.000         10.988                         0.012
     13       Au     1      11.000         10.983                         0.017
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.011                        -0.011
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.586858126836432


 --------  Informations at step =    82 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5868581268
  Real energy change         =        -0.0002629412
  Predicted change in energy =        -0.0001762179
  Scaling factor             =         0.7913998191
  Step size                  =         0.1082337361
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               64.226

  Convergence check :
  Max. step size             =         0.1082337361
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0334480627
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015698752
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005654416
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     83
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01308533      -796.5896245324 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.00847508      -796.5920975435 -2.47E-03
     3 Broy./Diag. 0.20E+00    2.3     0.00071909      -796.6006401377 -8.54E-03
     4 Broy./Diag. 0.20E+00    2.3     0.00144422      -796.5884903962  1.21E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00047214      -796.5837470400  4.74E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00011830      -796.5844472641 -7.00E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00010315      -796.5854318747 -9.85E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00012536      -796.5863804839 -9.49E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00008483      -796.5869275843 -5.47E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00005754      -796.5869140667  1.35E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00007049      -796.5867844604  1.30E-04
    12 Broy./Diag. 0.20E+00    2.5     0.00004499      -796.5868510911 -6.66E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00002681      -796.5869847575 -1.34E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00001318      -796.5871025317 -1.18E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00000909      -796.5871593398 -5.68E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000640      -796.5871842719 -2.49E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000285      -796.5871827213  1.55E-06
    18 Broy./Diag. 0.20E+00    2.4     0.00000175      -796.5871801888  2.53E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000122      -796.5871841383 -3.95E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000082      -796.5871947614 -1.06E-05

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:       -263.9999999460        0.0000000540
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000535
  Total charge density g-space grids:           0.0000000535

  Overlap energy of the core charge distribution:               0.00000031856300
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50916070291981
  Hartree energy:                                             273.43019205687983
  Exchange-correlation energy:                               -125.04638629634312
  Electronic entropic energy:                                  -0.00003389710788
  Fermi energy:                                                 0.08105128249110

  Total energy:                                              -796.58719476143403

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.059192                             -0.059192
       2     Au       1         11.076917                             -0.076917
       3     Au       1         10.953408                              0.046592
       4     Au       1         11.010249                             -0.010249
       5     Au       1         11.087203                             -0.087203
       6     Au       1         10.957549                              0.042451
       7     Au       1         10.977797                              0.022203
       8     Au       1         10.951947                              0.048053
       9     Au       1         11.005539                             -0.005539
      10     Au       1         10.915282                              0.084718
      11     Au       1         10.960871                              0.039129
      12     Au       1         10.853085                              0.146915
      13     Au       1         10.925843                              0.074157
      14     Au       1         11.010608                             -0.010608
      15     Au       1         11.092703                             -0.092703
      16     Au       1         11.087564                             -0.087564
      17     Au       1         10.966597                              0.033403
      18     Au       1         10.946897                              0.053103
      19     Au       1         10.942427                              0.057573
      20     Au       1         10.930442                              0.069558
      21     Au       1         11.071014                             -0.071014
      22     Au       1         11.070323                             -0.070323
      23     Au       1         11.066573                             -0.066573
      24     Au       1         11.079969                             -0.079969
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.046                        -0.046
      2       Au     1      11.000         10.985                         0.015
      3       Au     1      11.000         10.999                         0.001
      4       Au     1      11.000         10.979                         0.021
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.011                        -0.011
      7       Au     1      11.000         10.997                         0.003
      8       Au     1      11.000         10.975                         0.025
      9       Au     1      11.000         10.998                         0.002
     10       Au     1      11.000         10.997                         0.003
     11       Au     1      11.000         11.031                        -0.031
     12       Au     1      11.000         10.989                         0.011
     13       Au     1      11.000         10.983                         0.017
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.011                        -0.011
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.587202957153750


 --------  Informations at step =    83 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5872029572
  Real energy change         =        -0.0003448303
  Predicted change in energy =        -0.0002493542
  Scaling factor             =         0.7913998191
  Step size                  =         0.2191162466
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               53.425

  Convergence check :
  Max. step size             =         0.2191162466
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0618502461
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0021293051
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006670964
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     84
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01234507      -796.5901778748 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.00972328      -796.5794933332  1.07E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00076087      -796.6004345319 -2.09E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00139999      -796.5888104208  1.16E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00041428      -796.5841610015  4.65E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00014022      -796.5834388378  7.22E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00015139      -796.5848747935 -1.44E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00014407      -796.5862432309 -1.37E-03
     9 Broy./Diag. 0.20E+00    2.6     0.00013778      -796.5867070873 -4.64E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00010245      -796.5867694309 -6.23E-05
    11 Broy./Diag. 0.20E+00    2.7     0.00007472      -796.5867712566 -1.83E-06
    12 Broy./Diag. 0.20E+00    2.5     0.00004461      -796.5869707306 -1.99E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00002955      -796.5872191613 -2.48E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00001571      -796.5873682700 -1.49E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00001222      -796.5874370592 -6.88E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000546      -796.5874491924 -1.21E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000328      -796.5874551713 -5.98E-06
    18 Broy./Diag. 0.20E+00    2.5     0.00000333      -796.5874599554 -4.78E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000190      -796.5874766300 -1.67E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000153      -796.5874830045 -6.37E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000041      -796.5874896568 -6.65E-06

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


  Electronic density on regular grids:       -263.9999999454        0.0000000546
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000542
  Total charge density g-space grids:           0.0000000542

  Overlap energy of the core charge distribution:               0.00000032049051
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51551754428590
  Hartree energy:                                             273.43092866830739
  Exchange-correlation energy:                               -125.05377519969167
  Electronic entropic energy:                                  -0.00003334393784
  Fermi energy:                                                 0.08101411620704

  Total energy:                                              -796.58748965682685

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.060620                             -0.060620
       2     Au       1         11.077130                             -0.077130
       3     Au       1         10.953767                              0.046233
       4     Au       1         11.009467                             -0.009467
       5     Au       1         11.086913                             -0.086913
       6     Au       1         10.957826                              0.042174
       7     Au       1         10.973775                              0.026225
       8     Au       1         10.950673                              0.049327
       9     Au       1         11.007713                             -0.007713
      10     Au       1         10.914571                              0.085429
      11     Au       1         10.960415                              0.039585
      12     Au       1         10.854232                              0.145768
      13     Au       1         10.924460                              0.075540
      14     Au       1         11.011143                             -0.011143
      15     Au       1         11.094683                             -0.094683
      16     Au       1         11.088794                             -0.088794
      17     Au       1         10.967154                              0.032846
      18     Au       1         10.945471                              0.054529
      19     Au       1         10.942971                              0.057029
      20     Au       1         10.930295                              0.069705
      21     Au       1         11.071136                             -0.071136
      22     Au       1         11.070364                             -0.070364
      23     Au       1         11.066254                             -0.066254
      24     Au       1         11.080170                             -0.080170
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.048                        -0.048
      2       Au     1      11.000         10.985                         0.015
      3       Au     1      11.000         10.999                         0.001
      4       Au     1      11.000         10.977                         0.023
      5       Au     1      11.000         10.994                         0.006
      6       Au     1      11.000         11.009                        -0.009
      7       Au     1      11.000         10.995                         0.005
      8       Au     1      11.000         10.976                         0.024
      9       Au     1      11.000         10.998                         0.002
     10       Au     1      11.000         10.996                         0.004
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.017                        -0.017
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.587487852521122


 --------  Informations at step =    84 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5874878525
  Real energy change         =        -0.0002848954
  Predicted change in energy =        -0.0002236959
  Scaling factor             =         0.7913998191
  Step size                  =         0.1616198546
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               56.536

  Convergence check :
  Max. step size             =         0.1616198546
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0528828888
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0023697621
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006026316
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     85
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.02141771      -796.5885294623 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.02446975      -796.5272557878  6.13E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00247285      -796.5992767542 -7.20E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00279261      -796.5882772523  1.10E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00063694      -796.5874440978  8.33E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00022142      -796.5845486011  2.90E-03
     7 Broy./Diag. 0.20E+00    2.4     0.00012214      -796.5833599117  1.19E-03
     8 Broy./Diag. 0.20E+00    2.4     0.00008292      -796.5842267707 -8.67E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00011208      -796.5853390181 -1.11E-03
    10 Broy./Diag. 0.20E+00    2.4     0.00011651      -796.5860665351 -7.28E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00012382      -796.5862444492 -1.78E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00005225      -796.5868639790 -6.20E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00004429      -796.5871738316 -3.10E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00001598      -796.5875790550 -4.05E-04
    15 Broy./Diag. 0.20E+00    2.4     0.00001583      -796.5876954511 -1.16E-04
    16 Broy./Diag. 0.20E+00    2.5     0.00000725      -796.5877955716 -1.00E-04
    17 Broy./Diag. 0.20E+00    2.4     0.00000701      -796.5877743668  2.12E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000301      -796.5877174245  5.69E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00000357      -796.5877011144  1.63E-05
    20 Broy./Diag. 0.20E+00    2.5     0.00000337      -796.5877086017 -7.49E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000345      -796.5877099479 -1.35E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000285      -796.5877158372 -5.89E-06
    23 Broy./Diag. 0.20E+00    2.4     0.00000338      -796.5877130672  2.77E-06
    24 Broy./Diag. 0.20E+00    2.4     0.00000182      -796.5877130994 -3.23E-08
    25 Broy./Diag. 0.20E+00    2.4     0.00000091      -796.5877163998 -3.30E-06

  *** SCF run converged in    25 steps ***


  Electronic density on regular grids:       -263.9999996607        0.0000003393
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000003389
  Total charge density g-space grids:           0.0000003389

  Overlap energy of the core charge distribution:               0.00000030447926
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51075685493441
  Hartree energy:                                             273.43649216174333
  Exchange-correlation energy:                               -125.05480642430574
  Electronic entropic energy:                                  -0.00003165033611
  Fermi energy:                                                 0.08059886481873

  Total energy:                                              -796.58771639983706

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.062441                             -0.062441
       2     Au       1         11.075043                             -0.075043
       3     Au       1         10.954817                              0.045183
       4     Au       1         11.008015                             -0.008015
       5     Au       1         11.085250                             -0.085250
       6     Au       1         10.956602                              0.043398
       7     Au       1         10.975148                              0.024852
       8     Au       1         10.953016                              0.046984
       9     Au       1         11.008865                             -0.008865
      10     Au       1         10.914860                              0.085140
      11     Au       1         10.958056                              0.041944
      12     Au       1         10.854042                              0.145958
      13     Au       1         10.923461                              0.076539
      14     Au       1         11.011294                             -0.011294
      15     Au       1         11.097304                             -0.097304
      16     Au       1         11.087512                             -0.087512
      17     Au       1         10.966390                              0.033610
      18     Au       1         10.945859                              0.054141
      19     Au       1         10.943554                              0.056446
      20     Au       1         10.930683                              0.069317
      21     Au       1         11.071162                             -0.071162
      22     Au       1         11.070798                             -0.070798
      23     Au       1         11.065918                             -0.065918
      24     Au       1         11.079909                             -0.079909
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.987                         0.013
      3       Au     1      11.000         11.000                         0.000
      4       Au     1      11.000         10.977                         0.023
      5       Au     1      11.000         10.994                         0.006
      6       Au     1      11.000         11.006                        -0.006
      7       Au     1      11.000         10.994                         0.006
      8       Au     1      11.000         10.977                         0.023
      9       Au     1      11.000         10.997                         0.003
     10       Au     1      11.000         10.996                         0.004
     11       Au     1      11.000         11.033                        -0.033
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.587714279104830


 --------  Informations at step =    85 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5877142791
  Real energy change         =        -0.0002264266
  Predicted change in energy =        -0.0002151773
  Scaling factor             =         0.7913998191
  Step size                  =         0.1579913186
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               65.453

  Convergence check :
  Max. step size             =         0.1579913186
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0472309195
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0012378868
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004986910
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     86
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01013313      -796.5872781009 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00171041      -796.5729722141  1.43E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00109222      -796.5850299644 -1.21E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00079125      -796.5857863146 -7.56E-04
     5 Broy./Diag. 0.20E+00    2.4     0.00040449      -796.5873053840 -1.52E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00005107      -796.5866730098  6.32E-04
     7 Broy./Diag. 0.20E+00    2.5     0.00004613      -796.5870184778 -3.45E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00007040      -796.5872091609 -1.91E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00005569      -796.5872890097 -7.98E-05
    10 Broy./Diag. 0.20E+00    2.4     0.00003823      -796.5874231981 -1.34E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00005812      -796.5875026464 -7.94E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00004420      -796.5876481802 -1.46E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00001680      -796.5877982053 -1.50E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00001248      -796.5878700989 -7.19E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000521      -796.5879290690 -5.90E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000329      -796.5879371904 -8.12E-06
    17 Broy./Diag. 0.20E+00    2.6     0.00000313      -796.5879506121 -1.34E-05
    18 Broy./Diag. 0.20E+00    2.7     0.00000443      -796.5879566075 -6.00E-06
    19 Broy./Diag. 0.20E+00    2.7     0.00000318      -796.5879532307  3.38E-06
    20 Broy./Diag. 0.20E+00    2.7     0.00000152      -796.5879466458  6.58E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000121      -796.5879434581  3.19E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000035      -796.5879410085  2.45E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999999182        0.0000000818
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000813
  Total charge density g-space grids:           0.0000000813

  Overlap energy of the core charge distribution:               0.00000030090479
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51474548174218
  Hartree energy:                                             273.43354180875042
  Exchange-correlation energy:                               -125.05607026397116
  Electronic entropic energy:                                  -0.00003068958344
  Fermi energy:                                                 0.08062859510069

  Total energy:                                              -796.58794100854357

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.062477                             -0.062477
       2     Au       1         11.076159                             -0.076159
       3     Au       1         10.953709                              0.046291
       4     Au       1         11.009594                             -0.009594
       5     Au       1         11.089736                             -0.089736
       6     Au       1         10.956287                              0.043713
       7     Au       1         10.973420                              0.026580
       8     Au       1         10.953190                              0.046810
       9     Au       1         11.003647                             -0.003647
      10     Au       1         10.913122                              0.086878
      11     Au       1         10.961567                              0.038433
      12     Au       1         10.853376                              0.146624
      13     Au       1         10.920755                              0.079245
      14     Au       1         11.010936                             -0.010936
      15     Au       1         11.098850                             -0.098850
      16     Au       1         11.088400                             -0.088400
      17     Au       1         10.966868                              0.033132
      18     Au       1         10.945316                              0.054684
      19     Au       1         10.943768                              0.056232
      20     Au       1         10.930931                              0.069069
      21     Au       1         11.071252                             -0.071252
      22     Au       1         11.070643                             -0.070643
      23     Au       1         11.066004                             -0.066004
      24     Au       1         11.079994                             -0.079994
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.987                         0.013
      3       Au     1      11.000         10.999                         0.001
      4       Au     1      11.000         10.977                         0.023
      5       Au     1      11.000         10.994                         0.006
      6       Au     1      11.000         11.007                        -0.007
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.978                         0.022
      9       Au     1      11.000         10.997                         0.003
     10       Au     1      11.000         10.996                         0.004
     11       Au     1      11.000         11.033                        -0.033
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.587941521508242


 --------  Informations at step =    86 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5879415215
  Real energy change         =        -0.0002272424
  Predicted change in energy =        -0.0001921567
  Scaling factor             =         0.7913998191
  Step size                  =         0.0956908919
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               59.166

  Convergence check :
  Max. step size             =         0.0956908919
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0254831326
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0013444307
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004708025
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     87
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.4     0.00375456      -796.5866448377 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00301733      -796.5658369482  2.08E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00056325      -796.5821016846 -1.63E-02
     4 Broy./Diag. 0.20E+00    2.5     0.00097761      -796.5857030794 -3.60E-03
     5 Broy./Diag. 0.20E+00    2.7     0.00013787      -796.5894293600 -3.73E-03
     6 Broy./Diag. 0.20E+00    2.7     0.00006244      -796.5883270333  1.10E-03
     7 Broy./Diag. 0.20E+00    2.7     0.00006895      -796.5877139371  6.13E-04
     8 Broy./Diag. 0.20E+00    2.7     0.00006061      -796.5875301584  1.84E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00004307      -796.5876008831 -7.07E-05
    10 Broy./Diag. 0.20E+00    2.5     0.00002125      -796.5877144657 -1.14E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00001544      -796.5878097846 -9.53E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00000842      -796.5878875282 -7.77E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00000958      -796.5879361183 -4.86E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00000924      -796.5879741397 -3.80E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000771      -796.5880221925 -4.81E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000352      -796.5880474619 -2.53E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000208      -796.5880742778 -2.68E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000429      -796.5880828624 -8.58E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000446      -796.5880846631 -1.80E-06
    20 Broy./Diag. 0.20E+00    2.4     0.00000290      -796.5880820640  2.60E-06
    21 Broy./Diag. 0.20E+00    2.4     0.00000126      -796.5880831246 -1.06E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000036      -796.5880836948 -5.70E-07

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -264.0000000319       -0.0000000319
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000324
  Total charge density g-space grids:          -0.0000000324

  Overlap energy of the core charge distribution:               0.00000029523378
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51373961444278
  Hartree energy:                                             273.43231168981549
  Exchange-correlation energy:                               -125.05397681731510
  Electronic entropic energy:                                  -0.00003083059852
  Fermi energy:                                                 0.08050145626094

  Total energy:                                              -796.58808369479345

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.063085                             -0.063085
       2     Au       1         11.075180                             -0.075180
       3     Au       1         10.952949                              0.047051
       4     Au       1         11.010564                             -0.010564
       5     Au       1         11.091017                             -0.091017
       6     Au       1         10.956527                              0.043473
       7     Au       1         10.973276                              0.026724
       8     Au       1         10.954415                              0.045585
       9     Au       1         11.001692                             -0.001692
      10     Au       1         10.913800                              0.086200
      11     Au       1         10.961214                              0.038786
      12     Au       1         10.853050                              0.146950
      13     Au       1         10.919838                              0.080162
      14     Au       1         11.011386                             -0.011386
      15     Au       1         11.098770                             -0.098770
      16     Au       1         11.088348                             -0.088348
      17     Au       1         10.966421                              0.033579
      18     Au       1         10.945292                              0.054708
      19     Au       1         10.943855                              0.056145
      20     Au       1         10.931352                              0.068648
      21     Au       1         11.071149                             -0.071149
      22     Au       1         11.070619                             -0.070619
      23     Au       1         11.066122                             -0.066122
      24     Au       1         11.080079                             -0.080079
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.987                         0.013
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.977                         0.023
      5       Au     1      11.000         10.994                         0.006
      6       Au     1      11.000         11.008                        -0.008
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.979                         0.021
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         10.996                         0.004
     11       Au     1      11.000         11.033                        -0.033
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.017                        -0.017
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.986                         0.014
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.588085168120529


 --------  Informations at step =    87 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5880851681
  Real energy change         =        -0.0001436466
  Predicted change in energy =        -0.0001015179
  Scaling factor             =         0.7913998191
  Step size                  =         0.0482732750
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               59.999

  Convergence check :
  Max. step size             =         0.0482732750
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0135989718
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015384901
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003910648
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     88
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00403490      -796.5870245380 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.4     0.00367544      -796.5692991307  1.77E-02
     3 Broy./Diag. 0.20E+00    2.3     0.00032222      -796.5834565136 -1.42E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00048656      -796.5859182437 -2.46E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00016280      -796.5890693037 -3.15E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00005136      -796.5884457915  6.24E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00003320      -796.5878333969  6.12E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00001821      -796.5876536634  1.80E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00001473      -796.5877999227 -1.46E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00001237      -796.5879228469 -1.23E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00002105      -796.5879778725 -5.50E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00001175      -796.5881029362 -1.25E-04
    13 Broy./Diag. 0.20E+00    2.5     0.00000794      -796.5881518297 -4.89E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00000777      -796.5881764224 -2.46E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000582      -796.5882062436 -2.98E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000329      -796.5882265447 -2.03E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000182      -796.5882404889 -1.39E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000169      -796.5882451433 -4.65E-06
    19 Broy./Diag. 0.20E+00    2.5     0.00000069      -796.5882504348 -5.29E-06

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


  Electronic density on regular grids:       -264.0000003138       -0.0000003138
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000003143
  Total charge density g-space grids:          -0.0000003143

  Overlap energy of the core charge distribution:               0.00000029097996
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51189003316307
  Hartree energy:                                             273.43182161915610
  Exchange-correlation energy:                               -125.05180449181381
  Electronic entropic energy:                                  -0.00003023991370
  Fermi energy:                                                 0.08033826511617

  Total energy:                                              -796.58825043483978

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.063489                             -0.063489
       2     Au       1         11.074021                             -0.074021
       3     Au       1         10.952671                              0.047329
       4     Au       1         11.009923                             -0.009923
       5     Au       1         11.091315                             -0.091315
       6     Au       1         10.958138                              0.041862
       7     Au       1         10.972792                              0.027208
       8     Au       1         10.956172                              0.043828
       9     Au       1         11.001685                             -0.001685
      10     Au       1         10.913794                              0.086206
      11     Au       1         10.960372                              0.039628
      12     Au       1         10.852474                              0.147526
      13     Au       1         10.918961                              0.081039
      14     Au       1         11.011251                             -0.011251
      15     Au       1         11.100340                             -0.100340
      16     Au       1         11.087657                             -0.087657
      17     Au       1         10.966229                              0.033771
      18     Au       1         10.945002                              0.054998
      19     Au       1         10.943730                              0.056270
      20     Au       1         10.932081                              0.067919
      21     Au       1         11.071146                             -0.071146
      22     Au       1         11.070503                             -0.070503
      23     Au       1         11.066219                             -0.066219
      24     Au       1         11.080034                             -0.080034
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.988                         0.012
      3       Au     1      11.000         10.998                         0.002
      4       Au     1      11.000         10.977                         0.023
      5       Au     1      11.000         10.994                         0.006
      6       Au     1      11.000         11.008                        -0.008
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.980                         0.020
      9       Au     1      11.000         10.995                         0.005
     10       Au     1      11.000         10.996                         0.004
     11       Au     1      11.000         11.033                        -0.033
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.588251648891287


 --------  Informations at step =    88 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5882516489
  Real energy change         =        -0.0001664808
  Predicted change in energy =        -0.0001169459
  Scaling factor             =         0.7913998191
  Step size                  =         0.0809249852
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               51.389

  Convergence check :
  Max. step size             =         0.0809249852
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0213980789
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0013399204
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003625994
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     89
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00802904      -796.5886284448 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00503634      -796.5794908050  9.14E-03
     3 Broy./Diag. 0.20E+00    2.3     0.00121298      -796.5908595001 -1.14E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00181664      -796.5863872429  4.47E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00056520      -796.5858736420  5.14E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00013934      -796.5868227089 -9.49E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00010086      -796.5875030426 -6.80E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00008237      -796.5879225581 -4.20E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00006273      -796.5880026631 -8.01E-05
    10 Broy./Diag. 0.20E+00    2.4     0.00006481      -796.5880156893 -1.30E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00004118      -796.5881094054 -9.37E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00002449      -796.5882291607 -1.20E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00001520      -796.5883136995 -8.45E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00001066      -796.5883574744 -4.38E-05
    15 Broy./Diag. 0.20E+00    2.4     0.00000476      -796.5883825926 -2.51E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000285      -796.5883860442 -3.45E-06
    17 Broy./Diag. 0.20E+00    2.4     0.00000210      -796.5883903793 -4.34E-06
    18 Broy./Diag. 0.20E+00    2.5     0.00000198      -796.5883971094 -6.73E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000110      -796.5884077907 -1.07E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000063      -796.5884107855 -2.99E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:       -263.9999999586        0.0000000414
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000409
  Total charge density g-space grids:           0.0000000409

  Overlap energy of the core charge distribution:               0.00000029187016
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51140401332430
  Hartree energy:                                             273.43307940494338
  Exchange-correlation energy:                               -125.05273701451553
  Electronic entropic energy:                                  -0.00002983480492
  Fermi energy:                                                 0.08019320162038

  Total energy:                                              -796.58841078550665

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064285                             -0.064285
       2     Au       1         11.074067                             -0.074067
       3     Au       1         10.951830                              0.048170
       4     Au       1         11.007346                             -0.007346
       5     Au       1         11.089842                             -0.089842
       6     Au       1         10.960650                              0.039350
       7     Au       1         10.973042                              0.026958
       8     Au       1         10.957785                              0.042215
       9     Au       1         11.001469                             -0.001469
      10     Au       1         10.915009                              0.084991
      11     Au       1         10.959342                              0.040658
      12     Au       1         10.851380                              0.148620
      13     Au       1         10.918768                              0.081232
      14     Au       1         11.011326                             -0.011326
      15     Au       1         11.101296                             -0.101296
      16     Au       1         11.087482                             -0.087482
      17     Au       1         10.965930                              0.034070
      18     Au       1         10.944769                              0.055231
      19     Au       1         10.943668                              0.056332
      20     Au       1         10.932771                              0.067229
      21     Au       1         11.071058                             -0.071058
      22     Au       1         11.070473                             -0.070473
      23     Au       1         11.066368                             -0.066368
      24     Au       1         11.080042                             -0.080042
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.989                         0.011
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.976                         0.024
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.008                        -0.008
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.981                         0.019
      9       Au     1      11.000         10.994                         0.006
     10       Au     1      11.000         10.996                         0.004
     11       Au     1      11.000         11.033                        -0.033
     12       Au     1      11.000         10.990                         0.010
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.990                         0.010
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.588414053206634


 --------  Informations at step =    89 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5884140532
  Real energy change         =        -0.0001624043
  Predicted change in energy =        -0.0001123799
  Scaling factor             =         0.7913998191
  Step size                  =         0.1016241566
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               53.725

  Convergence check :
  Max. step size             =         0.1016241566
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0242622122
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0013618825
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003850222
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     90
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00940102      -796.5894383975 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.4     0.00350934      -796.5956381822 -6.20E-03
     3 Broy./Diag. 0.20E+00    2.6     0.00227712      -796.5945099661  1.13E-03
     4 Broy./Diag. 0.20E+00    2.8     0.00152478      -796.5880833929  6.43E-03
     5 Broy./Diag. 0.20E+00    2.7     0.00033488      -796.5867997645  1.28E-03
     6 Broy./Diag. 0.20E+00    2.8     0.00005603      -796.5875459702 -7.46E-04
     7 Broy./Diag. 0.20E+00    2.7     0.00004836      -796.5882465987 -7.01E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00002720      -796.5885968297 -3.50E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00001905      -796.5886099715 -1.31E-05
    10 Broy./Diag. 0.20E+00    2.4     0.00002107      -796.5885583193  5.17E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00001269      -796.5885479656  1.04E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00000974      -796.5885744142 -2.64E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00000642      -796.5885949135 -2.05E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00000367      -796.5886043375 -9.42E-06
    15 Broy./Diag. 0.20E+00    2.4     0.00000313      -796.5886039527  3.85E-07
    16 Broy./Diag. 0.20E+00    2.6     0.00000157      -796.5886008641  3.09E-06
    17 Broy./Diag. 0.20E+00    2.7     0.00000107      -796.5885993229  1.54E-06
    18 Broy./Diag. 0.20E+00    2.7     0.00000046      -796.5885992840  3.89E-08

  *** SCF run converged in    18 steps ***


  Electronic density on regular grids:       -263.9999999863        0.0000000137
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000132
  Total charge density g-space grids:           0.0000000132

  Overlap energy of the core charge distribution:               0.00000029233248
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51025994785283
  Hartree energy:                                             273.43562953204713
  Exchange-correlation energy:                               -125.05433260028802
  Electronic entropic energy:                                  -0.00002880961872
  Fermi energy:                                                 0.08004819189334

  Total energy:                                              -796.58859928399329

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065058                             -0.065058
       2     Au       1         11.074683                             -0.074683
       3     Au       1         10.951218                              0.048782
       4     Au       1         11.002873                             -0.002873
       5     Au       1         11.086895                             -0.086895
       6     Au       1         10.963206                              0.036794
       7     Au       1         10.974274                              0.025726
       8     Au       1         10.959873                              0.040127
       9     Au       1         11.002113                             -0.002113
      10     Au       1         10.916251                              0.083749
      11     Au       1         10.958871                              0.041129
      12     Au       1         10.849649                              0.150351
      13     Au       1         10.918886                              0.081114
      14     Au       1         11.010544                             -0.010544
      15     Au       1         11.103216                             -0.103216
      16     Au       1         11.087086                             -0.087086
      17     Au       1         10.965922                              0.034078
      18     Au       1         10.944552                              0.055448
      19     Au       1         10.943701                              0.056299
      20     Au       1         10.933277                              0.066723
      21     Au       1         11.071045                             -0.071045
      22     Au       1         11.070347                             -0.070347
      23     Au       1         11.066540                             -0.066540
      24     Au       1         11.079919                             -0.079919
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.990                         0.010
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.976                         0.024
      5       Au     1      11.000         10.992                         0.008
      6       Au     1      11.000         11.006                        -0.006
      7       Au     1      11.000         10.993                         0.007
      8       Au     1      11.000         10.982                         0.018
      9       Au     1      11.000         10.994                         0.006
     10       Au     1      11.000         10.997                         0.003
     11       Au     1      11.000         11.034                        -0.034
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.588598169701754


 --------  Informations at step =    90 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5885981697
  Real energy change         =        -0.0001841165
  Predicted change in energy =        -0.0001231243
  Scaling factor             =         0.7913998191
  Step size                  =         0.1367512727
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               50.999

  Convergence check :
  Max. step size             =         0.1367512727
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0330819029
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0012328877
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004083528
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     91
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01356381      -796.5907887941 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00607246      -796.6078407893 -1.71E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00513700      -796.5989465703  8.89E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00160390      -796.5878594146  1.11E-02
     5 Broy./Diag. 0.20E+00    2.4     0.00057735      -796.5866672458  1.19E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00012483      -796.5874892482 -8.22E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00005428      -796.5887037327 -1.21E-03
     8 Broy./Diag. 0.20E+00    2.5     0.00004389      -796.5890897617 -3.86E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00001794      -796.5890511480  3.86E-05
    10 Broy./Diag. 0.20E+00    2.5     0.00001917      -796.5889350004  1.16E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00001022      -796.5888845154  5.05E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00000753      -796.5889092739 -2.48E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00000492      -796.5889329118 -2.36E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00000543      -796.5889330991 -1.87E-07
    15 Broy./Diag. 0.20E+00    2.4     0.00000405      -796.5888865413  4.66E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000318      -796.5888322047  5.43E-05
    17 Broy./Diag. 0.20E+00    2.5     0.00000328      -796.5888026700  2.95E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000300      -796.5887964176  6.25E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000247      -796.5887965676 -1.50E-07
    20 Broy./Diag. 0.20E+00    2.4     0.00000171      -796.5887971993 -6.32E-07
    21 Broy./Diag. 0.20E+00    2.4     0.00000170      -796.5887918560  5.34E-06
    22 Broy./Diag. 0.20E+00    2.6     0.00000068      -796.5887883716  3.48E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -264.0000000014       -0.0000000014
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000019
  Total charge density g-space grids:          -0.0000000019

  Overlap energy of the core charge distribution:               0.00000029337617
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50983849850149
  Hartree energy:                                             273.43944933518350
  Exchange-correlation energy:                               -125.05792128880353
  Electronic entropic energy:                                  -0.00002756341669
  Fermi energy:                                                 0.07993404484178

  Total energy:                                              -796.58878837156271

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.066330                             -0.066330
       2     Au       1         11.077106                             -0.077106
       3     Au       1         10.950335                              0.049665
       4     Au       1         10.996005                              0.003995
       5     Au       1         11.082570                             -0.082570
       6     Au       1         10.966691                              0.033309
       7     Au       1         10.975312                              0.024688
       8     Au       1         10.961349                              0.038651
       9     Au       1         11.003061                             -0.003061
      10     Au       1         10.918610                              0.081390
      11     Au       1         10.957879                              0.042121
      12     Au       1         10.848033                              0.151967
      13     Au       1         10.918839                              0.081161
      14     Au       1         11.010123                             -0.010123
      15     Au       1         11.104972                             -0.104972
      16     Au       1         11.087242                             -0.087242
      17     Au       1         10.965766                              0.034234
      18     Au       1         10.944175                              0.055825
      19     Au       1         10.944051                              0.055949
      20     Au       1         10.933833                              0.066167
      21     Au       1         11.071031                             -0.071031
      22     Au       1         11.070290                             -0.070290
      23     Au       1         11.066655                             -0.066655
      24     Au       1         11.079743                             -0.079743
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.976                         0.024
      5       Au     1      11.000         10.991                         0.009
      6       Au     1      11.000         11.004                        -0.004
      7       Au     1      11.000         10.991                         0.009
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         10.995                         0.005
     10       Au     1      11.000         10.997                         0.003
     11       Au     1      11.000         11.034                        -0.034
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.013                        -0.013
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.001                        -0.001
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.005                        -0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.588791626055468


 --------  Informations at step =    91 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5887916261
  Real energy change         =        -0.0001934564
  Predicted change in energy =        -0.0001476738
  Scaling factor             =         0.7913998191
  Step size                  =         0.1772130783
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               58.512

  Convergence check :
  Max. step size             =         0.1772130783
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0420612932
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0014872480
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004040674
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     92
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00866842      -796.5896118110 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00788221      -796.6179347563 -2.83E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00183560      -796.5922773270  2.57E-02
     4 Broy./Diag. 0.20E+00    2.3     0.00202331      -796.5921521192  1.25E-04
     5 Broy./Diag. 0.20E+00    2.6     0.00036463      -796.5899229685  2.23E-03
     6 Broy./Diag. 0.20E+00    2.7     0.00015630      -796.5904999483 -5.77E-04
     7 Broy./Diag. 0.20E+00    2.7     0.00015000      -796.5905792839 -7.93E-05
     8 Broy./Diag. 0.20E+00    2.6     0.00013535      -796.5903204032  2.59E-04
     9 Broy./Diag. 0.20E+00    2.4     0.00010276      -796.5898172973  5.03E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00009013      -796.5895650107  2.52E-04
    11 Broy./Diag. 0.20E+00    2.4     0.00006552      -796.5894248604  1.40E-04
    12 Broy./Diag. 0.20E+00    2.4     0.00005578      -796.5893152755  1.10E-04
    13 Broy./Diag. 0.20E+00    2.4     0.00001985      -796.5891158878  1.99E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00002022      -796.5890331326  8.28E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000938      -796.5889283779  1.05E-04
    16 Broy./Diag. 0.20E+00    2.4     0.00001070      -796.5888909458  3.74E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000645      -796.5888729757  1.80E-05
    18 Broy./Diag. 0.20E+00    2.4     0.00000476      -796.5888832271 -1.03E-05
    19 Broy./Diag. 0.20E+00    2.4     0.00000340      -796.5888960017 -1.28E-05
    20 Broy./Diag. 0.20E+00    2.4     0.00000136      -796.5889032362 -7.23E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000109      -796.5889030338  2.02E-07
    22 Broy./Diag. 0.20E+00    2.5     0.00000058      -796.5889034924 -4.59E-07

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999998444        0.0000001556
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000001551
  Total charge density g-space grids:           0.0000001551

  Overlap energy of the core charge distribution:               0.00000029408749
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50927299957760
  Hartree energy:                                             273.44040700539023
  Exchange-correlation energy:                               -125.05842907846076
  Electronic entropic energy:                                  -0.00002706661792
  Fermi energy:                                                 0.07998898869580

  Total energy:                                              -796.58890349236890

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.066472                             -0.066472
       2     Au       1         11.078404                             -0.078404
       3     Au       1         10.950105                              0.049895
       4     Au       1         10.992644                              0.007356
       5     Au       1         11.080487                             -0.080487
       6     Au       1         10.968103                              0.031897
       7     Au       1         10.975937                              0.024063
       8     Au       1         10.961796                              0.038204
       9     Au       1         11.004094                             -0.004094
      10     Au       1         10.920139                              0.079861
      11     Au       1         10.957295                              0.042705
      12     Au       1         10.848228                              0.151772
      13     Au       1         10.918643                              0.081357
      14     Au       1         11.009586                             -0.009586
      15     Au       1         11.105419                             -0.105419
      16     Au       1         11.087165                             -0.087165
      17     Au       1         10.965812                              0.034188
      18     Au       1         10.944057                              0.055943
      19     Au       1         10.944297                              0.055703
      20     Au       1         10.933753                              0.066247
      21     Au       1         11.071075                             -0.071075
      22     Au       1         11.070178                             -0.070178
      23     Au       1         11.066663                             -0.066663
      24     Au       1         11.079648                             -0.079648
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.993                         0.007
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.976                         0.024
      5       Au     1      11.000         10.991                         0.009
      6       Au     1      11.000         11.003                        -0.003
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.034                        -0.034
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.013                        -0.013
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.005                        -0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.588911098518793


 --------  Informations at step =    92 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5889110985
  Real energy change         =        -0.0001194725
  Predicted change in energy =        -0.0000833079
  Scaling factor             =         0.7913998191
  Step size                  =         0.0703796324
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               59.185

  Convergence check :
  Max. step size             =         0.0703796324
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0172905136
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0011864619
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003296986
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     93
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00974027      -796.5894134073 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00868307      -796.6144723931 -2.51E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00168158      -796.5892997089  2.52E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00200784      -796.5911482330 -1.85E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00038298      -796.5901086265  1.04E-03
     6 Broy./Diag. 0.20E+00    2.4     0.00018453      -796.5910120139 -9.03E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00017919      -796.5909279159  8.41E-05
     8 Broy./Diag. 0.20E+00    2.5     0.00015573      -796.5904496059  4.78E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00011866      -796.5898733712  5.76E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00010345      -796.5896479543  2.25E-04
    11 Broy./Diag. 0.20E+00    2.5     0.00006830      -796.5895520668  9.59E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00005604      -796.5894578221  9.42E-05
    13 Broy./Diag. 0.20E+00    2.7     0.00002194      -796.5892346765  2.23E-04
    14 Broy./Diag. 0.20E+00    2.7     0.00002407      -796.5891212175  1.13E-04
    15 Broy./Diag. 0.20E+00    2.7     0.00000903      -796.5890103197  1.11E-04
    16 Broy./Diag. 0.20E+00    2.7     0.00000981      -796.5889854290  2.49E-05
    17 Broy./Diag. 0.20E+00    2.7     0.00000733      -796.5889770623  8.37E-06
    18 Broy./Diag. 0.20E+00    2.7     0.00000591      -796.5889865595 -9.50E-06
    19 Broy./Diag. 0.20E+00    2.7     0.00000510      -796.5889931908 -6.63E-06
    20 Broy./Diag. 0.20E+00    2.7     0.00000216      -796.5889979646 -4.77E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000180      -796.5889972668  6.98E-07
    22 Broy./Diag. 0.20E+00    2.4     0.00000090      -796.5889990022 -1.74E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:       -263.9999999859        0.0000000141
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000136
  Total charge density g-space grids:           0.0000000136

  Overlap energy of the core charge distribution:               0.00000029372855
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50917815651644
  Hartree energy:                                             273.44025140833008
  Exchange-correlation energy:                               -125.05827421849904
  Electronic entropic energy:                                  -0.00002699588051
  Fermi energy:                                                 0.08012539428070

  Total energy:                                              -796.58899900215602

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.066283                             -0.066283
       2     Au       1         11.080041                             -0.080041
       3     Au       1         10.950342                              0.049658
       4     Au       1         10.989876                              0.010124
       5     Au       1         11.080160                             -0.080160
       6     Au       1         10.970060                              0.029940
       7     Au       1         10.973958                              0.026042
       8     Au       1         10.960872                              0.039128
       9     Au       1         11.005483                             -0.005483
      10     Au       1         10.921732                              0.078268
      11     Au       1         10.955426                              0.044574
      12     Au       1         10.850218                              0.149782
      13     Au       1         10.917931                              0.082069
      14     Au       1         11.010032                             -0.010032
      15     Au       1         11.104895                             -0.104895
      16     Au       1         11.087444                             -0.087444
      17     Au       1         10.965784                              0.034216
      18     Au       1         10.943853                              0.056147
      19     Au       1         10.944616                              0.055384
      20     Au       1         10.933529                              0.066471
      21     Au       1         11.071139                             -0.071139
      22     Au       1         11.070192                             -0.070192
      23     Au       1         11.066518                             -0.066518
      24     Au       1         11.079616                             -0.079616
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.993                         0.007
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.975                         0.025
      5       Au     1      11.000         10.991                         0.009
      6       Au     1      11.000         11.003                        -0.003
      7       Au     1      11.000         10.989                         0.011
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         10.997                         0.003
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.034                        -0.034
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.005                        -0.005

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589009885918585


 --------  Informations at step =    93 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5890098859
  Real energy change         =        -0.0000987874
  Predicted change in energy =        -0.0000839302
  Scaling factor             =         0.7913998191
  Step size                  =         0.0713324733
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               61.109

  Convergence check :
  Max. step size             =         0.0713324733
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0185155158
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0010525617
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002540457
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     94
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.01027620      -796.5890774138 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.3     0.00888030      -796.6082692808 -1.92E-02
     3 Broy./Diag. 0.20E+00    2.4     0.00061338      -796.5870648980  2.12E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00110238      -796.5907637242 -3.70E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00063285      -796.5908768466 -1.13E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00027164      -796.5910666599 -1.90E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00018290      -796.5908495426  2.17E-04
     8 Broy./Diag. 0.20E+00    2.4     0.00020179      -796.5902599635  5.90E-04
     9 Broy./Diag. 0.20E+00    2.6     0.00011199      -796.5896261212  6.34E-04
    10 Broy./Diag. 0.20E+00    2.7     0.00008291      -796.5895666143  5.95E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00003725      -796.5895435992  2.30E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00003775      -796.5894508148  9.28E-05
    13 Broy./Diag. 0.20E+00    2.4     0.00002498      -796.5892303037  2.21E-04
    14 Broy./Diag. 0.20E+00    2.4     0.00002147      -796.5890980100  1.32E-04
    15 Broy./Diag. 0.20E+00    2.5     0.00001052      -796.5890402252  5.78E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000472      -796.5890482667 -8.04E-06
    17 Broy./Diag. 0.20E+00    2.4     0.00000817      -796.5890472635  1.00E-06
    18 Broy./Diag. 0.20E+00    2.4     0.00000721      -796.5890462685  9.95E-07
    19 Broy./Diag. 0.20E+00    2.5     0.00000667      -796.5890441919  2.08E-06
    20 Broy./Diag. 0.20E+00    2.5     0.00000245      -796.5890469233 -2.73E-06
    21 Broy./Diag. 0.20E+00    2.5     0.00000188      -796.5890486430 -1.72E-06
    22 Broy./Diag. 0.20E+00    2.4     0.00000108      -796.5890521710 -3.53E-06
    23 Broy./Diag. 0.20E+00    2.5     0.00000096      -796.5890540527 -1.88E-06

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


  Electronic density on regular grids:       -263.9999997907        0.0000002093
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000002089
  Total charge density g-space grids:           0.0000002089

  Overlap energy of the core charge distribution:               0.00000029572414
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50935396584407
  Hartree energy:                                             273.43953513591430
  Exchange-correlation energy:                               -125.05778896131429
  Electronic entropic energy:                                  -0.00002684250884
  Fermi energy:                                                 0.08007397962706

  Total energy:                                              -796.58905405265398

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.066006                             -0.066006
       2     Au       1         11.079345                             -0.079345
       3     Au       1         10.950880                              0.049120
       4     Au       1         10.989476                              0.010524
       5     Au       1         11.079503                             -0.079503
       6     Au       1         10.970451                              0.029549
       7     Au       1         10.974128                              0.025872
       8     Au       1         10.961438                              0.038562
       9     Au       1         11.006371                             -0.006371
      10     Au       1         10.922718                              0.077282
      11     Au       1         10.954024                              0.045976
      12     Au       1         10.852103                              0.147897
      13     Au       1         10.916979                              0.083021
      14     Au       1         11.009687                             -0.009687
      15     Au       1         11.104975                             -0.104975
      16     Au       1         11.087012                             -0.087012
      17     Au       1         10.965732                              0.034268
      18     Au       1         10.943727                              0.056273
      19     Au       1         10.944817                              0.055183
      20     Au       1         10.933357                              0.066643
      21     Au       1         11.071133                             -0.071133
      22     Au       1         11.070144                             -0.070144
      23     Au       1         11.066348                             -0.066348
      24     Au       1         11.079645                             -0.079645
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.975                         0.025
      5       Au     1      11.000         10.992                         0.008
      6       Au     1      11.000         11.003                        -0.003
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         10.997                         0.003
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.033                        -0.033
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589058566030872


 --------  Informations at step =    94 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5890585660
  Real energy change         =        -0.0000486801
  Predicted change in energy =        -0.0000406358
  Scaling factor             =         0.7913998191
  Step size                  =         0.0322530083
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               61.660

  Convergence check :
  Max. step size             =         0.0322530083
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0115065064
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0007716857
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002221240
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     95
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00643504      -796.5886798294 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00548114      -796.5965111943 -7.83E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00064811      -796.5846547705  1.19E-02
     4 Broy./Diag. 0.20E+00    2.4     0.00078297      -796.5881690766 -3.51E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00016925      -796.5894373793 -1.27E-03
     6 Broy./Diag. 0.20E+00    2.5     0.00007434      -796.5902608309 -8.23E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00007470      -796.5902706253 -9.79E-06
     8 Broy./Diag. 0.20E+00    2.5     0.00007786      -796.5899242745  3.46E-04
     9 Broy./Diag. 0.20E+00    2.7     0.00005234      -796.5895484486  3.76E-04
    10 Broy./Diag. 0.20E+00    2.8     0.00005393      -796.5894695403  7.89E-05
    11 Broy./Diag. 0.20E+00    2.8     0.00003233      -796.5894235715  4.60E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00002444      -796.5893538429  6.97E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00001164      -796.5892121208  1.42E-04
    14 Broy./Diag. 0.20E+00    2.6     0.00001135      -796.5891336144  7.85E-05
    15 Broy./Diag. 0.20E+00    2.8     0.00000458      -796.5890858093  4.78E-05
    16 Broy./Diag. 0.20E+00    2.7     0.00000471      -796.5890872463 -1.44E-06
    17 Broy./Diag. 0.20E+00    2.8     0.00000486      -796.5890911965 -3.95E-06
    18 Broy./Diag. 0.20E+00    2.8     0.00000332      -796.5890965755 -5.38E-06
    19 Broy./Diag. 0.20E+00    2.8     0.00000231      -796.5890974837 -9.08E-07
    20 Broy./Diag. 0.20E+00    2.7     0.00000057      -796.5890991589 -1.68E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:       -264.0000002455       -0.0000002455
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000002460
  Total charge density g-space grids:          -0.0000002460

  Overlap energy of the core charge distribution:               0.00000029582425
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.50961341729487
  Hartree energy:                                             273.43823825561606
  Exchange-correlation energy:                               -125.05679634737828
  Electronic entropic energy:                                  -0.00002713391198
  Fermi energy:                                                 0.08004911348165

  Total energy:                                              -796.58909915889251

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.065439                             -0.065439
       2     Au       1         11.079008                             -0.079008
       3     Au       1         10.951579                              0.048421
       4     Au       1         10.989411                              0.010589
       5     Au       1         11.080282                             -0.080282
       6     Au       1         10.971673                              0.028327
       7     Au       1         10.972325                              0.027675
       8     Au       1         10.961060                              0.038940
       9     Au       1         11.007265                             -0.007265
      10     Au       1         10.923302                              0.076698
      11     Au       1         10.952481                              0.047519
      12     Au       1         10.853501                              0.146499
      13     Au       1         10.916721                              0.083279
      14     Au       1         11.010108                             -0.010108
      15     Au       1         11.104308                             -0.104308
      16     Au       1         11.086856                             -0.086856
      17     Au       1         10.965752                              0.034248
      18     Au       1         10.943790                              0.056210
      19     Au       1         10.944709                              0.055291
      20     Au       1         10.933201                              0.066799
      21     Au       1         11.071114                             -0.071114
      22     Au       1         11.070197                             -0.070197
      23     Au       1         11.066250                             -0.066250
      24     Au       1         11.079669                             -0.079669
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.050                        -0.050
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.996                         0.004
      4       Au     1      11.000         10.975                         0.025
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.004                        -0.004
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.983                         0.017
      9       Au     1      11.000         10.997                         0.003
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.033                        -0.033
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.012                        -0.012
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589105686828589


 --------  Informations at step =    95 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5891056868
  Real energy change         =        -0.0000471208
  Predicted change in energy =        -0.0000317831
  Scaling factor             =         0.7913998191
  Step size                  =         0.0318008113
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               56.532

  Convergence check :
  Max. step size             =         0.0318008113
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0097699908
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0007625389
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001936690
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     96
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00507171      -796.5894431395 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00440971      -796.5967115137 -7.27E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00133888      -796.5873068551  9.40E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00121868      -796.5881656347 -8.59E-04
     5 Broy./Diag. 0.20E+00    2.4     0.00028176      -796.5880650466  1.01E-04
     6 Broy./Diag. 0.20E+00    2.6     0.00006579      -796.5891225521 -1.06E-03
     7 Broy./Diag. 0.20E+00    2.7     0.00003446      -796.5897528935 -6.30E-04
     8 Broy./Diag. 0.20E+00    2.7     0.00002160      -796.5897400816  1.28E-05
     9 Broy./Diag. 0.20E+00    2.5     0.00001173      -796.5895064736  2.34E-04
    10 Broy./Diag. 0.20E+00    2.4     0.00001078      -796.5894405077  6.60E-05
    11 Broy./Diag. 0.20E+00    2.4     0.00001330      -796.5894288690  1.16E-05
    12 Broy./Diag. 0.20E+00    2.4     0.00001323      -796.5894001449  2.87E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00001000      -796.5893330419  6.71E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00000829      -796.5892730969  5.99E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000294      -796.5892030100  7.01E-05
    16 Broy./Diag. 0.20E+00    2.5     0.00000425      -796.5891792322  2.38E-05
    17 Broy./Diag. 0.20E+00    2.7     0.00000425      -796.5891568625  2.24E-05
    18 Broy./Diag. 0.20E+00    2.7     0.00000370      -796.5891494701  7.39E-06
    19 Broy./Diag. 0.20E+00    2.8     0.00000206      -796.5891458046  3.67E-06
    20 Broy./Diag. 0.20E+00    2.7     0.00000081      -796.5891467546 -9.50E-07

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:       -263.9999996318        0.0000003682
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000003677
  Total charge density g-space grids:           0.0000003677

  Overlap energy of the core charge distribution:               0.00000029846510
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51160874086065
  Hartree energy:                                             273.43722191228039
  Exchange-correlation energy:                               -125.05782300323006
  Electronic entropic energy:                                  -0.00002705659528
  Fermi energy:                                                 0.07996466112679

  Total energy:                                              -796.58914675457606

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.064613                             -0.064613
       2     Au       1         11.078740                             -0.078740
       3     Au       1         10.952639                              0.047361
       4     Au       1         10.989270                              0.010730
       5     Au       1         11.080569                             -0.080569
       6     Au       1         10.973476                              0.026524
       7     Au       1         10.970504                              0.029496
       8     Au       1         10.960572                              0.039428
       9     Au       1         11.008111                             -0.008111
      10     Au       1         10.924196                              0.075804
      11     Au       1         10.950344                              0.049656
      12     Au       1         10.855094                              0.144906
      13     Au       1         10.915955                              0.084045
      14     Au       1         11.010320                             -0.010320
      15     Au       1         11.104220                             -0.104220
      16     Au       1         11.087036                             -0.087036
      17     Au       1         10.965839                              0.034161
      18     Au       1         10.943360                              0.056640
      19     Au       1         10.944704                              0.055296
      20     Au       1         10.933255                              0.066745
      21     Au       1         11.071023                             -0.071023
      22     Au       1         11.070250                             -0.070250
      23     Au       1         11.066106                             -0.066106
      24     Au       1         11.079807                             -0.079807
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.974                         0.026
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.004                        -0.004
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589153042069029


 --------  Informations at step =    96 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5891530421
  Real energy change         =        -0.0000473552
  Predicted change in energy =        -0.0000375765
  Scaling factor             =         0.7913998191
  Step size                  =         0.0620271954
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               55.744

  Convergence check :
  Max. step size             =         0.0620271954
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0182925639
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0007203086
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001603722
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     97
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00279107      -796.5893253642 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00151610      -796.5947128812 -5.39E-03
     3 Broy./Diag. 0.20E+00    2.3     0.00101714      -796.5892320205  5.48E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00064685      -796.5886321851  6.00E-04
     5 Broy./Diag. 0.20E+00    2.4     0.00022399      -796.5883593905  2.73E-04
     6 Broy./Diag. 0.20E+00    2.6     0.00005180      -796.5890908226 -7.31E-04
     7 Broy./Diag. 0.20E+00    2.7     0.00002394      -796.5894440061 -3.53E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00002376      -796.5894601745 -1.62E-05
     9 Broy./Diag. 0.20E+00    2.5     0.00001381      -796.5893399454  1.20E-04
    10 Broy./Diag. 0.20E+00    2.5     0.00001073      -796.5893156992  2.42E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00000745      -796.5893166947 -9.96E-07
    12 Broy./Diag. 0.20E+00    2.5     0.00000544      -796.5893028720  1.38E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00000368      -796.5892792832  2.36E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00000311      -796.5892525797  2.67E-05
    15 Broy./Diag. 0.20E+00    2.5     0.00000256      -796.5892134047  3.92E-05
    16 Broy./Diag. 0.20E+00    2.4     0.00000323      -796.5891926968  2.07E-05
    17 Broy./Diag. 0.20E+00    2.4     0.00000358      -796.5891785528  1.41E-05
    18 Broy./Diag. 0.20E+00    2.5     0.00000316      -796.5891743879  4.16E-06
    19 Broy./Diag. 0.20E+00    2.4     0.00000205      -796.5891732673  1.12E-06
    20 Broy./Diag. 0.20E+00    2.4     0.00000104      -796.5891730902  1.77E-07
    21 Broy./Diag. 0.20E+00    2.7     0.00000076      -796.5891722479  8.42E-07

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


  Electronic density on regular grids:       -263.9999999327        0.0000000673
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000000669
  Total charge density g-space grids:           0.0000000669

  Overlap energy of the core charge distribution:               0.00000030014526
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51242666159084
  Hartree energy:                                             273.43702481844491
  Exchange-correlation energy:                               -125.05846938960423
  Electronic entropic energy:                                  -0.00002699213223
  Fermi energy:                                                 0.07994026974792

  Total energy:                                              -796.58917224792049

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.063999                             -0.063999
       2     Au       1         11.078830                             -0.078830
       3     Au       1         10.953295                              0.046705
       4     Au       1         10.989325                              0.010675
       5     Au       1         11.081044                             -0.081044
       6     Au       1         10.974166                              0.025834
       7     Au       1         10.969806                              0.030194
       8     Au       1         10.960099                              0.039901
       9     Au       1         11.008309                             -0.008309
      10     Au       1         10.924475                              0.075525
      11     Au       1         10.949971                              0.050029
      12     Au       1         10.854805                              0.145195
      13     Au       1         10.916082                              0.083918
      14     Au       1         11.010092                             -0.010092
      15     Au       1         11.104230                             -0.104230
      16     Au       1         11.087054                             -0.087054
      17     Au       1         10.965909                              0.034091
      18     Au       1         10.943405                              0.056595
      19     Au       1         10.944643                              0.055357
      20     Au       1         10.933254                              0.066746
      21     Au       1         11.070998                             -0.070998
      22     Au       1         11.070278                             -0.070278
      23     Au       1         11.066143                             -0.066143
      24     Au       1         11.079789                             -0.079789
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.974                         0.026
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.004                        -0.004
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.004                        -0.004
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.989                         0.011
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589173426737716


 --------  Informations at step =    97 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5891734267
  Real energy change         =        -0.0000203847
  Predicted change in energy =        -0.0000148573
  Scaling factor             =         0.7913998191
  Step size                  =         0.0269871812
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               57.458

  Convergence check :
  Max. step size             =         0.0269871812
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0080921331
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0004455931
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001211608
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     98
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00311789      -796.5895915361 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00146055      -796.5906925022 -1.10E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00086628      -796.5910098232 -3.17E-04
     4 Broy./Diag. 0.20E+00    2.4     0.00066194      -796.5885156900  2.49E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00024609      -796.5881464930  3.69E-04
     6 Broy./Diag. 0.20E+00    2.5     0.00006755      -796.5886400076 -4.94E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00003828      -796.5890256929 -3.86E-04
     8 Broy./Diag. 0.20E+00    2.5     0.00003791      -796.5891491499 -1.23E-04
     9 Broy./Diag. 0.20E+00    2.5     0.00001920      -796.5891492601 -1.10E-07
    10 Broy./Diag. 0.20E+00    2.5     0.00001747      -796.5891441760  5.08E-06
    11 Broy./Diag. 0.20E+00    2.5     0.00001131      -796.5891592031 -1.50E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00000618      -796.5891775895 -1.84E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00000460      -796.5891893486 -1.18E-05
    14 Broy./Diag. 0.20E+00    2.5     0.00000256      -796.5891956014 -6.25E-06
    15 Broy./Diag. 0.20E+00    2.4     0.00000194      -796.5891938470  1.75E-06
    16 Broy./Diag. 0.20E+00    2.4     0.00000079      -796.5891897866  4.06E-06

  *** SCF run converged in    16 steps ***


  Electronic density on regular grids:       -264.0000000671       -0.0000000671
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000676
  Total charge density g-space grids:          -0.0000000676

  Overlap energy of the core charge distribution:               0.00000030139815
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51291285894570
  Hartree energy:                                             273.43759960356977
  Exchange-correlation energy:                               -125.05954828182337
  Electronic entropic energy:                                  -0.00002662241084
  Fermi energy:                                                 0.07991854884846

  Total energy:                                              -796.58918978658323

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.063646                             -0.063646
       2     Au       1         11.079314                             -0.079314
       3     Au       1         10.953717                              0.046283
       4     Au       1         10.989269                              0.010731
       5     Au       1         11.081242                             -0.081242
       6     Au       1         10.974544                              0.025456
       7     Au       1         10.969719                              0.030281
       8     Au       1         10.959535                              0.040465
       9     Au       1         11.008181                             -0.008181
      10     Au       1         10.924676                              0.075324
      11     Au       1         10.949930                              0.050070
      12     Au       1         10.854169                              0.145831
      13     Au       1         10.915920                              0.084080
      14     Au       1         11.009611                             -0.009611
      15     Au       1         11.104623                             -0.104623
      16     Au       1         11.087343                             -0.087343
      17     Au       1         10.965884                              0.034116
      18     Au       1         10.943253                              0.056747
      19     Au       1         10.944810                              0.055190
      20     Au       1         10.933405                              0.066595
      21     Au       1         11.070954                             -0.070954
      22     Au       1         11.070300                             -0.070300
      23     Au       1         11.066182                             -0.066182
      24     Au       1         11.079771                             -0.079771
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.048                        -0.048
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.974                         0.026
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.004                        -0.004
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         11.012                        -0.012
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589189084375221


 --------  Informations at step =    98 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5891890844
  Real energy change         =        -0.0000156576
  Predicted change in energy =        -0.0000114556
  Scaling factor             =         0.7913998191
  Step size                  =         0.0348371064
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               44.127

  Convergence check :
  Max. step size             =         0.0348371064
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0106108553
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0003673874
  Conv. limit for gradients  =         0.0003500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001066388
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     99
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00140080      -796.5892111990 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00160803      -796.5876072461  1.60E-03
     3 Broy./Diag. 0.20E+00    2.4     0.00015531      -796.5904062577 -2.80E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00028663      -796.5890943184  1.31E-03
     5 Broy./Diag. 0.20E+00    2.4     0.00004608      -796.5887949530  2.99E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00001865      -796.5889702276 -1.75E-04
     7 Broy./Diag. 0.20E+00    2.4     0.00000970      -796.5890396713 -6.94E-05
     8 Broy./Diag. 0.20E+00    2.7     0.00000598      -796.5890915470 -5.19E-05
     9 Broy./Diag. 0.20E+00    2.7     0.00000444      -796.5891274977 -3.60E-05
    10 Broy./Diag. 0.20E+00    2.7     0.00000317      -796.5891289059 -1.41E-06
    11 Broy./Diag. 0.20E+00    2.7     0.00000453      -796.5891277916  1.11E-06
    12 Broy./Diag. 0.20E+00    2.8     0.00000388      -796.5891486084 -2.08E-05
    13 Broy./Diag. 0.20E+00    2.7     0.00000194      -796.5891757170 -2.71E-05
    14 Broy./Diag. 0.20E+00    2.8     0.00000150      -796.5891881956 -1.25E-05
    15 Broy./Diag. 0.20E+00    2.7     0.00000080      -796.5891966651 -8.47E-06

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


  Electronic density on regular grids:       -263.9999997633        0.0000002367
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000002362
  Total charge density g-space grids:           0.0000002362

  Overlap energy of the core charge distribution:               0.00000030094097
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51257250282345
  Hartree energy:                                             273.43808002735631
  Exchange-correlation energy:                               -125.05969551082497
  Electronic entropic energy:                                  -0.00002633910839
  Fermi energy:                                                 0.07990429040664

  Total energy:                                              -796.58919666514009

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.063514                             -0.063514
       2     Au       1         11.079578                             -0.079578
       3     Au       1         10.953959                              0.046041
       4     Au       1         10.989496                              0.010504
       5     Au       1         11.081829                             -0.081829
       6     Au       1         10.974247                              0.025753
       7     Au       1         10.969908                              0.030092
       8     Au       1         10.959152                              0.040848
       9     Au       1         11.007970                             -0.007970
      10     Au       1         10.924582                              0.075418
      11     Au       1         10.950334                              0.049666
      12     Au       1         10.853091                              0.146909
      13     Au       1         10.915994                              0.084006
      14     Au       1         11.008986                             -0.008986
      15     Au       1         11.105070                             -0.105070
      16     Au       1         11.087479                             -0.087479
      17     Au       1         10.965820                              0.034180
      18     Au       1         10.943283                              0.056717
      19     Au       1         10.945016                              0.054984
      20     Au       1         10.933495                              0.066505
      21     Au       1         11.070959                             -0.070959
      22     Au       1         11.070286                             -0.070286
      23     Au       1         11.066267                             -0.066267
      24     Au       1         11.079687                             -0.079687
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.975                         0.025
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.004                        -0.004
      7       Au     1      11.000         10.990                         0.010
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         11.013                        -0.013
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589199357946995


 --------  Informations at step =    99 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5891993579
  Real energy change         =        -0.0000102736
  Predicted change in energy =        -0.0000073805
  Scaling factor             =         0.7913998191
  Step size                  =         0.0183503877
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               43.999

  Convergence check :
  Max. step size             =         0.0183503877
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0063057714
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0002848527
  Conv. limit for gradients  =         0.0003500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000913842
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:    100
 --------------------------

 Number of electrons:                                                        264
 Number of occupied orbitals:                                                136
 Number of molecular orbitals:                                               232

 Number of orbital functions:                                                600
 Number of independent orbital functions:                                    600

 Extrapolation method: previous_p


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 Broy./Diag. 0.20E+00    1.5     0.00157669      -796.5890211296 -7.97E+02
     2 Broy./Diag. 0.20E+00    2.2     0.00205019      -796.5841141615  4.91E-03
     3 Broy./Diag. 0.20E+00    2.3     0.00015242      -796.5891657628 -5.05E-03
     4 Broy./Diag. 0.20E+00    2.4     0.00028907      -796.5885967799  5.69E-04
     5 Broy./Diag. 0.20E+00    2.4     0.00004818      -796.5890136494 -4.17E-04
     6 Broy./Diag. 0.20E+00    2.4     0.00001514      -796.5890703049 -5.67E-05
     7 Broy./Diag. 0.20E+00    2.4     0.00000819      -796.5889922179  7.81E-05
     8 Broy./Diag. 0.20E+00    2.4     0.00001196      -796.5889931847 -9.67E-07
     9 Broy./Diag. 0.20E+00    2.4     0.00000978      -796.5890585897 -6.54E-05
    10 Broy./Diag. 0.20E+00    2.5     0.00000791      -796.5890869220 -2.83E-05
    11 Broy./Diag. 0.20E+00    2.5     0.00000870      -796.5891042489 -1.73E-05
    12 Broy./Diag. 0.20E+00    2.5     0.00000644      -796.5891446606 -4.04E-05
    13 Broy./Diag. 0.20E+00    2.5     0.00000221      -796.5891876243 -4.30E-05
    14 Broy./Diag. 0.20E+00    2.4     0.00000245      -796.5891937351 -6.11E-06
    15 Broy./Diag. 0.20E+00    2.4     0.00000096      -796.5892032313 -9.50E-06

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


  Electronic density on regular grids:       -263.9999996973        0.0000003027
  Core density on regular grids:              263.9999999995       -0.0000000005
  Total charge density on r-space grids:        0.0000003022
  Total charge density g-space grids:           0.0000003022

  Overlap energy of the core charge distribution:               0.00000030010075
  Self energy of the core charge distribution:              -1388.48012764634291
  Core Hamiltonian energy:                                    443.51190874637842
  Hartree energy:                                             273.43838341757942
  Exchange-correlation energy:                               -125.05934190865786
  Electronic entropic energy:                                  -0.00002614049221
  Fermi energy:                                                 0.07989065362908

  Total energy:                                              -796.58920323125005

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Au       1         11.063450                             -0.063450
       2     Au       1         11.079810                             -0.079810
       3     Au       1         10.954060                              0.045940
       4     Au       1         10.989758                              0.010242
       5     Au       1         11.082420                             -0.082420
       6     Au       1         10.974067                              0.025933
       7     Au       1         10.970007                              0.029993
       8     Au       1         10.958888                              0.041112
       9     Au       1         11.007814                             -0.007814
      10     Au       1         10.924441                              0.075559
      11     Au       1         10.950554                              0.049446
      12     Au       1         10.852109                              0.147891
      13     Au       1         10.916038                              0.083962
      14     Au       1         11.008481                             -0.008481
      15     Au       1         11.105561                             -0.105561
      16     Au       1         11.087440                             -0.087440
      17     Au       1         10.965671                              0.034329
      18     Au       1         10.943381                              0.056619
      19     Au       1         10.945230                              0.054770
      20     Au       1         10.933619                              0.066381
      21     Au       1         11.070981                             -0.070981
      22     Au       1         11.070284                             -0.070284
      23     Au       1         11.066339                             -0.066339
      24     Au       1         11.079598                             -0.079598
 # Total charge                            264.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Au     1      11.000         11.049                        -0.049
      2       Au     1      11.000         10.992                         0.008
      3       Au     1      11.000         10.997                         0.003
      4       Au     1      11.000         10.975                         0.025
      5       Au     1      11.000         10.993                         0.007
      6       Au     1      11.000         11.005                        -0.005
      7       Au     1      11.000         10.991                         0.009
      8       Au     1      11.000         10.984                         0.016
      9       Au     1      11.000         10.996                         0.004
     10       Au     1      11.000         10.998                         0.002
     11       Au     1      11.000         11.032                        -0.032
     12       Au     1      11.000         10.991                         0.009
     13       Au     1      11.000         10.982                         0.018
     14       Au     1      11.000         11.003                        -0.003
     15       Au     1      11.000         11.013                        -0.013
     16       Au     1      11.000         11.011                        -0.011
     17       Au     1      11.000         11.016                        -0.016
     18       Au     1      11.000         10.991                         0.009
     19       Au     1      11.000         10.985                         0.015
     20       Au     1      11.000         10.988                         0.012
     21       Au     1      11.000         11.004                        -0.004
     22       Au     1      11.000         11.000                        -0.000
     23       Au     1      11.000         10.999                         0.001
     24       Au     1      11.000         11.006                        -0.006

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -796.589206709797168


 --------  Informations at step =   100 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -796.5892067098
  Real energy change         =        -0.0000073519
  Predicted change in energy =        -0.0000052314
  Scaling factor             =         0.7913998191
  Step size                  =         0.0264527839
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               41.587

  Convergence check :
  Max. step size             =         0.0264527839
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0050974392
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0002500454
  Conv. limit for gradients  =         0.0003500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000839145
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 *** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
 ***        EXITING GEOMETRY OPTIMIZATION         ***

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 -                                DBCSR STATISTICS                             -
 -