[CP2K-user] Incorrect spin moment of CeO2-x

ma...@gmail.com ma455... at gmail.com
Mon Jul 12 10:11:05 UTC 2021


Hi,

I'm a beginner of cp2k v8.2. 
I used cp2k to calculate CeO2 using OT method. The calculation speed is 
amazing. Then I created one oxygen vacancy in bulk CeO2. I used LSD because 
I was expecting two Ce3+ observed owing to the creation of oxygen vacancy. 
However, based on the Mulliken population analysis, we can see that the 
spin moments from the calculation are such a mess:
[image: Xnip2021-07-12_20-05-03.jpg]

Theoretically, there should only be two Ce3+ with a spin moment value of 1 
in this structure. However, in the results, all the Ce and O atoms have 
large spin moments which should be impossible. I'm wondering how could I 
improve the accuracy of the spin moment results? And will the OT method 
affect the accuracy of the spin moment calculation? Any help would be very 
appreciated. Thanks!

Regards,
Hongyang
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#Generated by Multiwfn
&GLOBAL
        PROJECT cp2k
        PRINT_LEVEL MEDIUM
        RUN_TYPE CELL_OPT
        PREFERRED_DIAG_LIBRARY SL
&END GLOBAL

&FORCE_EVAL
        METHOD Quickstep
        &SUBSYS
                &CELL
                        A    16.22190000     0.00000000     0.00000000
                        B     0.00000000    16.22190000     0.00000000
                        C     0.00000000     0.00000000    16.22190000
                        PERIODIC XYZ #Direction of applied PBC (geometry aspect)
                &END CELL
                &COORD
                        Ce       0.00000000    0.00000000    0.00000000
                        O        1.35182500    1.35182500    1.35182500
                        O        1.35182500    4.05547500    4.05547500
                        O        4.05547500    1.35182500    4.05547500
                        O        4.05547500    4.05547500    1.35182500
                        O        4.05547500    4.05547500    4.05547500
                        O        4.05547500    1.35182500    1.35182500
                        O        1.35182500    4.05547500    1.35182500
                        O        1.35182500    1.35182500    4.05547500
                        Ce       5.40730000    2.70365000    2.70365000
                        Ce       2.70365000    5.40730000    2.70365000
                        Ce       2.70365000    2.70365000    0.00000000
                        Ce       0.00000000    0.00000000    5.40730000
                        O        1.35182500    1.35182500    6.75912500
                        O        1.35182500    4.05547500    9.46277500
                        O        4.05547500    1.35182500    9.46277500
                        O        4.05547500    4.05547500    6.75912500
                        O        4.05547500    4.05547500    9.46277500
                        O        4.05547500    1.35182500    6.75912500
                        O        1.35182500    4.05547500    6.75912500
                        O        1.35182500    1.35182500    9.46277500
                        Ce       5.40730000    2.70365000    8.11095000
                        Ce       2.70365000    5.40730000    8.11095000
                        Ce       2.70365000    2.70365000    5.40730000
                        Ce       0.00000000    0.00000000   10.81460000
                        O        1.35182500    1.35182500   12.16642500
                        O        1.35182500    4.05547500   14.87007500
                        O        4.05547500    1.35182500   14.87007500
                        O        4.05547500    4.05547500   12.16642500
                        O        4.05547500    4.05547500   14.87007500
                        O        4.05547500    1.35182500   12.16642500
                        O        1.35182500    4.05547500   12.16642500
                        O        1.35182500    1.35182500   14.87007500
                        Ce       5.40730000    2.70365000   13.51825000
                        Ce       2.70365000    5.40730000   13.51825000
                        Ce       2.70365000    2.70365000   10.81460000
                        Ce       0.00000000    5.40730000    0.00000000
                        O        1.35182500    6.75912500    1.35182500
                        O        1.35182500    9.46277500    4.05547500
                        O        4.05547500    6.75912500    4.05547500
                        O        4.05547500    9.46277500    1.35182500
                        O        4.05547500    9.46277500    4.05547500
                        O        4.05547500    6.75912500    1.35182500
                        O        1.35182500    9.46277500    1.35182500
                        O        1.35182500    6.75912500    4.05547500
                        Ce       5.40730000    8.11095000    2.70365000
                        Ce       2.70365000   10.81460000    2.70365000
                        Ce       2.70365000    8.11095000    0.00000000
                        Ce       0.00000000    5.40730000    5.40730000
                        O        1.35182500    6.75912500    6.75912500
                        O        1.35182500    9.46277500    9.46277500
                        O        4.05547500    6.75912500    9.46277500
                        O        4.05547500    9.46277500    6.75912500
                        O        4.05547500    9.46277500    9.46277500
                        O        4.05547500    6.75912500    6.75912500
                        O        1.35182500    9.46277500    6.75912500
                        O        1.35182500    6.75912500    9.46277500
                        Ce       5.40730000    8.11095000    8.11095000
                        Ce       2.70365000   10.81460000    8.11095000
                        Ce       2.70365000    8.11095000    5.40730000
                        Ce       0.00000000    5.40730000   10.81460000
                        O        1.35182500    6.75912500   12.16642500
                        O        1.35182500    9.46277500   14.87007500
                        O        4.05547500    6.75912500   14.87007500
                        O        4.05547500    9.46277500   12.16642500
                        O        4.05547500    6.75912500   12.16642500
                        O        1.35182500    9.46277500   12.16642500
                        O        1.35182500    6.75912500   14.87007500
                        Ce       5.40730000    8.11095000   13.51825000
                        Ce       2.70365000   10.81460000   13.51825000
                        Ce       2.70365000    8.11095000   10.81460000
                        Ce       0.00000000   10.81460000    0.00000000
                        O        1.35182500   12.16642500    1.35182500
                        O        1.35182500   14.87007500    4.05547500
                        O        4.05547500   12.16642500    4.05547500
                        O        4.05547500   14.87007500    1.35182500
                        O        4.05547500   14.87007500    4.05547500
                        O        4.05547500   12.16642500    1.35182500
                        O        1.35182500   14.87007500    1.35182500
                        O        1.35182500   12.16642500    4.05547500
                        Ce       5.40730000   13.51825000    2.70365000
                        Ce       2.70365000   16.22190000    2.70365000
                        Ce       2.70365000   13.51825000    0.00000000
                        Ce       0.00000000   10.81460000    5.40730000
                        O        1.35182500   12.16642500    6.75912500
                        O        1.35182500   14.87007500    9.46277500
                        O        4.05547500   12.16642500    9.46277500
                        O        4.05547500   14.87007500    6.75912500
                        O        4.05547500   14.87007500    9.46277500
                        O        4.05547500   12.16642500    6.75912500
                        O        1.35182500   14.87007500    6.75912500
                        O        1.35182500   12.16642500    9.46277500
                        Ce       5.40730000   13.51825000    8.11095000
                        Ce       2.70365000   16.22190000    8.11095000
                        Ce       2.70365000   13.51825000    5.40730000
                        Ce       0.00000000   10.81460000   10.81460000
                        O        1.35182500   12.16642500   12.16642500
                        O        1.35182500   14.87007500   14.87007500
                        O        4.05547500   12.16642500   14.87007500
                        O        4.05547500   14.87007500   12.16642500
                        O        4.05547500   14.87007500   14.87007500
                        O        4.05547500   12.16642500   12.16642500
                        O        1.35182500   14.87007500   12.16642500
                        O        1.35182500   12.16642500   14.87007500
                        Ce       5.40730000   13.51825000   13.51825000
                        Ce       2.70365000   16.22190000   13.51825000
                        Ce       2.70365000   13.51825000   10.81460000
                        Ce       5.40730000    0.00000000    0.00000000
                        O        6.75912500    1.35182500    1.35182500
                        O        6.75912500    4.05547500    4.05547500
                        O        9.46277500    1.35182500    4.05547500
                        O        9.46277500    4.05547500    1.35182500
                        O        9.46277500    4.05547500    4.05547500
                        O        9.46277500    1.35182500    1.35182500
                        O        6.75912500    4.05547500    1.35182500
                        O        6.75912500    1.35182500    4.05547500
                        Ce      10.81460000    2.70365000    2.70365000
                        Ce       8.11095000    5.40730000    2.70365000
                        Ce       8.11095000    2.70365000    0.00000000
                        Ce       5.40730000    0.00000000    5.40730000
                        O        6.75912500    1.35182500    6.75912500
                        O        6.75912500    4.05547500    9.46277500
                        O        9.46277500    1.35182500    9.46277500
                        O        9.46277500    4.05547500    6.75912500
                        O        9.46277500    4.05547500    9.46277500
                        O        9.46277500    1.35182500    6.75912500
                        O        6.75912500    4.05547500    6.75912500
                        O        6.75912500    1.35182500    9.46277500
                        Ce      10.81460000    2.70365000    8.11095000
                        Ce       8.11095000    5.40730000    8.11095000
                        Ce       8.11095000    2.70365000    5.40730000
                        Ce       5.40730000    0.00000000   10.81460000
                        O        6.75912500    1.35182500   12.16642500
                        O        6.75912500    4.05547500   14.87007500
                        O        9.46277500    1.35182500   14.87007500
                        O        9.46277500    4.05547500   12.16642500
                        O        9.46277500    4.05547500   14.87007500
                        O        9.46277500    1.35182500   12.16642500
                        O        6.75912500    4.05547500   12.16642500
                        O        6.75912500    1.35182500   14.87007500
                        Ce      10.81460000    2.70365000   13.51825000
                        Ce       8.11095000    5.40730000   13.51825000
                        Ce       8.11095000    2.70365000   10.81460000
                        Ce       5.40730000    5.40730000    0.00000000
                        O        6.75912500    6.75912500    1.35182500
                        O        6.75912500    9.46277500    4.05547500
                        O        9.46277500    6.75912500    4.05547500
                        O        9.46277500    9.46277500    1.35182500
                        O        9.46277500    9.46277500    4.05547500
                        O        9.46277500    6.75912500    1.35182500
                        O        6.75912500    9.46277500    1.35182500
                        O        6.75912500    6.75912500    4.05547500
                        Ce      10.81460000    8.11095000    2.70365000
                        Ce       8.11095000   10.81460000    2.70365000
                        Ce       8.11095000    8.11095000    0.00000000
                        Ce       5.40730000    5.40730000    5.40730000
                        O        6.75912500    6.75912500    6.75912500
                        O        6.75912500    9.46277500    9.46277500
                        O        9.46277500    6.75912500    9.46277500
                        O        9.46277500    9.46277500    6.75912500
                        O        9.46277500    9.46277500    9.46277500
                        O        9.46277500    6.75912500    6.75912500
                        O        6.75912500    9.46277500    6.75912500
                        O        6.75912500    6.75912500    9.46277500
                        Ce      10.81460000    8.11095000    8.11095000
                        Ce       8.11095000   10.81460000    8.11095000
                        Ce       8.11095000    8.11095000    5.40730000
                        Ce       5.40730000    5.40730000   10.81460000
                        O        6.75912500    6.75912500   12.16642500
                        O        6.75912500    9.46277500   14.87007500
                        O        9.46277500    6.75912500   14.87007500
                        O        9.46277500    9.46277500   12.16642500
                        O        9.46277500    9.46277500   14.87007500
                        O        9.46277500    6.75912500   12.16642500
                        O        6.75912500    9.46277500   12.16642500
                        O        6.75912500    6.75912500   14.87007500
                        Ce      10.81460000    8.11095000   13.51825000
                        Ce       8.11095000   10.81460000   13.51825000
                        Ce       8.11095000    8.11095000   10.81460000
                        Ce       5.40730000   10.81460000    0.00000000
                        O        6.75912500   12.16642500    1.35182500
                        O        6.75912500   14.87007500    4.05547500
                        O        9.46277500   12.16642500    4.05547500
                        O        9.46277500   14.87007500    1.35182500
                        O        9.46277500   14.87007500    4.05547500
                        O        9.46277500   12.16642500    1.35182500
                        O        6.75912500   14.87007500    1.35182500
                        O        6.75912500   12.16642500    4.05547500
                        Ce      10.81460000   13.51825000    2.70365000
                        Ce       8.11095000   16.22190000    2.70365000
                        Ce       8.11095000   13.51825000    0.00000000
                        Ce       5.40730000   10.81460000    5.40730000
                        O        6.75912500   12.16642500    6.75912500
                        O        6.75912500   14.87007500    9.46277500
                        O        9.46277500   12.16642500    9.46277500
                        O        9.46277500   14.87007500    6.75912500
                        O        9.46277500   14.87007500    9.46277500
                        O        9.46277500   12.16642500    6.75912500
                        O        6.75912500   14.87007500    6.75912500
                        O        6.75912500   12.16642500    9.46277500
                        Ce      10.81460000   13.51825000    8.11095000
                        Ce       8.11095000   16.22190000    8.11095000
                        Ce       8.11095000   13.51825000    5.40730000
                        Ce       5.40730000   10.81460000   10.81460000
                        O        6.75912500   12.16642500   12.16642500
                        O        6.75912500   14.87007500   14.87007500
                        O        9.46277500   12.16642500   14.87007500
                        O        9.46277500   14.87007500   12.16642500
                        O        9.46277500   14.87007500   14.87007500
                        O        9.46277500   12.16642500   12.16642500
                        O        6.75912500   14.87007500   12.16642500
                        O        6.75912500   12.16642500   14.87007500
                        Ce      10.81460000   13.51825000   13.51825000
                        Ce       8.11095000   16.22190000   13.51825000
                        Ce       8.11095000   13.51825000   10.81460000
                        Ce      10.81460000    0.00000000    0.00000000
                        O       12.16642500    1.35182500    1.35182500
                        O       12.16642500    4.05547500    4.05547500
                        O       14.87007500    1.35182500    4.05547500
                        O       14.87007500    4.05547500    1.35182500
                        O       14.87007500    4.05547500    4.05547500
                        O       14.87007500    1.35182500    1.35182500
                        O       12.16642500    4.05547500    1.35182500
                        O       12.16642500    1.35182500    4.05547500
                        Ce      16.22190000    2.70365000    2.70365000
                        Ce      13.51825000    5.40730000    2.70365000
                        Ce      13.51825000    2.70365000    0.00000000
                        Ce      10.81460000    0.00000000    5.40730000
                        O       12.16642500    1.35182500    6.75912500
                        O       12.16642500    4.05547500    9.46277500
                        O       14.87007500    1.35182500    9.46277500
                        O       14.87007500    4.05547500    6.75912500
                        O       14.87007500    4.05547500    9.46277500
                        O       14.87007500    1.35182500    6.75912500
                        O       12.16642500    4.05547500    6.75912500
                        O       12.16642500    1.35182500    9.46277500
                        Ce      16.22190000    2.70365000    8.11095000
                        Ce      13.51825000    5.40730000    8.11095000
                        Ce      13.51825000    2.70365000    5.40730000
                        Ce      10.81460000    0.00000000   10.81460000
                        O       12.16642500    1.35182500   12.16642500
                        O       12.16642500    4.05547500   14.87007500
                        O       14.87007500    1.35182500   14.87007500
                        O       14.87007500    4.05547500   12.16642500
                        O       14.87007500    4.05547500   14.87007500
                        O       14.87007500    1.35182500   12.16642500
                        O       12.16642500    4.05547500   12.16642500
                        O       12.16642500    1.35182500   14.87007500
                        Ce      16.22190000    2.70365000   13.51825000
                        Ce      13.51825000    5.40730000   13.51825000
                        Ce      13.51825000    2.70365000   10.81460000
                        Ce      10.81460000    5.40730000    0.00000000
                        O       12.16642500    6.75912500    1.35182500
                        O       12.16642500    9.46277500    4.05547500
                        O       14.87007500    6.75912500    4.05547500
                        O       14.87007500    9.46277500    1.35182500
                        O       14.87007500    9.46277500    4.05547500
                        O       14.87007500    6.75912500    1.35182500
                        O       12.16642500    9.46277500    1.35182500
                        O       12.16642500    6.75912500    4.05547500
                        Ce      16.22190000    8.11095000    2.70365000
                        Ce      13.51825000   10.81460000    2.70365000
                        Ce      13.51825000    8.11095000    0.00000000
                        Ce      10.81460000    5.40730000    5.40730000
                        O       12.16642500    6.75912500    6.75912500
                        O       12.16642500    9.46277500    9.46277500
                        O       14.87007500    6.75912500    9.46277500
                        O       14.87007500    9.46277500    6.75912500
                        O       14.87007500    9.46277500    9.46277500
                        O       14.87007500    6.75912500    6.75912500
                        O       12.16642500    9.46277500    6.75912500
                        O       12.16642500    6.75912500    9.46277500
                        Ce      16.22190000    8.11095000    8.11095000
                        Ce      13.51825000   10.81460000    8.11095000
                        Ce      13.51825000    8.11095000    5.40730000
                        Ce      10.81460000    5.40730000   10.81460000
                        O       12.16642500    6.75912500   12.16642500
                        O       12.16642500    9.46277500   14.87007500
                        O       14.87007500    6.75912500   14.87007500
                        O       14.87007500    9.46277500   12.16642500
                        O       14.87007500    9.46277500   14.87007500
                        O       14.87007500    6.75912500   12.16642500
                        O       12.16642500    9.46277500   12.16642500
                        O       12.16642500    6.75912500   14.87007500
                        Ce      16.22190000    8.11095000   13.51825000
                        Ce      13.51825000   10.81460000   13.51825000
                        Ce      13.51825000    8.11095000   10.81460000
                        Ce      10.81460000   10.81460000    0.00000000
                        O       12.16642500   12.16642500    1.35182500
                        O       12.16642500   14.87007500    4.05547500
                        O       14.87007500   12.16642500    4.05547500
                        O       14.87007500   14.87007500    1.35182500
                        O       14.87007500   14.87007500    4.05547500
                        O       14.87007500   12.16642500    1.35182500
                        O       12.16642500   14.87007500    1.35182500
                        O       12.16642500   12.16642500    4.05547500
                        Ce      16.22190000   13.51825000    2.70365000
                        Ce      13.51825000   16.22190000    2.70365000
                        Ce      13.51825000   13.51825000    0.00000000
                        Ce      10.81460000   10.81460000    5.40730000
                        O       12.16642500   12.16642500    6.75912500
                        O       12.16642500   14.87007500    9.46277500
                        O       14.87007500   12.16642500    9.46277500
                        O       14.87007500   14.87007500    6.75912500
                        O       14.87007500   14.87007500    9.46277500
                        O       14.87007500   12.16642500    6.75912500
                        O       12.16642500   14.87007500    6.75912500
                        O       12.16642500   12.16642500    9.46277500
                        Ce      16.22190000   13.51825000    8.11095000
                        Ce      13.51825000   16.22190000    8.11095000
                        Ce      13.51825000   13.51825000    5.40730000
                        Ce      10.81460000   10.81460000   10.81460000
                        O       12.16642500   12.16642500   12.16642500
                        O       12.16642500   14.87007500   14.87007500
                        O       14.87007500   12.16642500   14.87007500
                        O       14.87007500   14.87007500   12.16642500
                        O       14.87007500   14.87007500   14.87007500
                        O       14.87007500   12.16642500   12.16642500
                        O       12.16642500   14.87007500   12.16642500
                        O       12.16642500   12.16642500   14.87007500
                        Ce      16.22190000   13.51825000   13.51825000
                        Ce      13.51825000   16.22190000   13.51825000
                        Ce      13.51825000   13.51825000   10.81460000
                &END COORD
                &KIND Ce   
                        ELEMENT Ce
                        BASIS_SET DZVP-MOLOPT-SR-GTH
                        POTENTIAL GTH-PBE
                &END KIND
                &KIND O    
                        ELEMENT O 
                        BASIS_SET DZVP-MOLOPT-SR-GTH
                        POTENTIAL GTH-PBE
                &END KIND
        &END SUBSYS

        &DFT
                BASIS_SET_FILE_NAME  BASIS_MOLOPT
                BASIS_SET_FILE_NAME  BASIS_MOLOPT_UCL
                POTENTIAL_FILE_NAME  POTENTIAL
                WFN_RESTART_FILE_NAME cp2k-RESTART.wfn
                CHARGE    0 #Net charge
                MULTIPLICITY    3 #Spin multiplicity
                LSD
                &QS
                        EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
                &END QS
                &POISSON
                        PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
                        PSOLVER PERIODIC #The way to solve Poisson equation
                &END POISSON
                &XC
                        &XC_FUNCTIONAL PBE
                        &END XC_FUNCTIONAL
                &END XC
                &MGRID
                        CUTOFF 500
                        REL_CUTOFF 60
                &END MGRID
                &SCF
                        MAX_SCF 20
                        EPS_SCF 1.0E-05 #Convergence threshold of density matrix during SCF
                        SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
                        #&DIAGONALIZATION
                        #        ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
                        #&END DIAGONALIZATION
                        #&MIXING #How to mix old and new density matrices
                        #        METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
                        #        ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
                        #        NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
                        #&END MIXING
                        &OT
                                PRECONDITIONER FULL_SINGLE_INVERSE #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system
                                MINIMIZER DIIS #CG is worth to consider in difficult cases
                                LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
                        &END OT
                        &OUTER_SCF
                                MAX_SCF 20 #Maximum number of steps of outer SCF
                                EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
                        &END OUTER_SCF
                        &PRINT
                                &RESTART #Use "&RESTART OFF" can prevent generating wfn file
                                        BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
                                &END RESTART
                        &END PRINT
                &END SCF
                &PRINT
                        &E_DENSITY_CUBE
                        &END E_DENSITY_CUBE
                &END PRINT
        &END DFT
        STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL

&MOTION
        &CELL_OPT
                MAX_ITER 250 #Maximum number of geometry optimization
                EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
                CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
                KEEP_ANGLES F #If T, then cell angles will be kepted
                KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
                TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
                #The following thresholds of optimization convergence are the default ones
                MAX_DR 3E-3 #Maximum geometry change
                RMS_DR 1.5E-3 #RMS geometry change
                MAX_FORCE 4.5E-4 #Maximum force
                RMS_FORCE 3E-4 #RMS force
                PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
                OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
                &BFGS
                        TRUST_RADIUS 1.0 #Trust radius (maximum stepsize) in Angstrom
                        #     RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
                        #     RESTART_FILE_NAME to_be_specified
                &END BFGS
        &END CELL_OPT
        &PRINT
                &RESTART
                        BACKUP_COPIES 0 #Maximum number of backing up restart file
                &END RESTART
                &RESTART_HISTORY
                        &EACH
                                CELL_OPT 0 #How often a history .restart file is generated, 0 means never
                        &END EACH
                &END RESTART_HISTORY
        &END PRINT
&END MOTION
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 JOBID| JOBFS                                                  25455397.gadi-pbs
 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
 DBCSR| Use memory pool for CPU allocation                                     F
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              F
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87
 DBCSR| MPI: My node id                                                        0
 DBCSR| MPI: Number of nodes                                                  96
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2021-07-12 18:01:23.907
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-2559.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                                282138
  **** **  *******  **  PROGRAM STARTED IN /scratch/ad73/hm1876/cp2k_exercise/ce
                                           o2

 CP2K| version string:                    CP2K version 9.0 (Development Version)
 CP2K| source code revision number:                                  git:6ba799a
 CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm
 CP2K|             max_contr=4 plumed2 spglib mkl check_diag libvori libbqb
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Fri Jun 25 13:53:16 AEST 2021
 CP2K| Program compiled on                     gadi-cpu-clx-1502.gadi.nci.org.au
 CP2K| Program compiled for                               Linux-x86-64-intel-nci
 CP2K| Data directory path                            /home/561/hm1876/cp2k/data
 CP2K| Input file name                                                  cp2k.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                       cp2k
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                       ScaLAPACK
 GLOBAL| Orthonormality check for eigenvectors enabled                 5.000E-14
 GLOBAL| Matrix multiplication library                                 ScaLAPACK
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            96
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
 GLOBAL| CPUID                                                              1003
 GLOBAL| Compiled for CPUID                                                 1002

 *** HINT in environment.F:872 :: The compiler target flags (x86_avx2)     ***
 *** used to build this binary cannot exploit all extensions of this CPU   ***
 *** model (x86_avx512). Consider compiler target flags as part of FCFLAGS ***
 *** and CFLAGS (ARCH file).                                               ***


 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197733708     197733308     197733708     197733508
 MEMORY| MemFree             136999708     136999708     165988628     151494168
 MEMORY| Buffers                     4             4           172            88
 MEMORY| Cached               38921484      12832316      38921484      25876900
 MEMORY| Slab                  6831584       3908836       6831584       5370210
 MEMORY| SReclaimable           462496        462496        611668        537082
 MEMORY| MemLikelyFree       176383692     176383692     179432784     177908238


 *** 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]:                                      4268.793628
 CELL_TOP| Vector a [angstrom    16.222     0.000     0.000   |a| =    16.221900
 CELL_TOP| Vector b [angstrom     0.000    16.222     0.000   |b| =    16.221900
 CELL_TOP| Vector c [angstrom     0.000     0.000    16.222   |c| =    16.221900
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                          4268.793628
 CELL| Vector a [angstrom]:      16.222     0.000     0.000   |a| =    16.221900
 CELL| Vector b [angstrom]:       0.000    16.222     0.000   |b| =    16.221900
 CELL| Vector c [angstrom]:       0.000     0.000    16.222   |c| =    16.221900
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                      4268.793628
 CELL_REF| Vector a [angstrom    16.222     0.000     0.000   |a| =    16.221900
 CELL_REF| Vector b [angstrom     0.000    16.222     0.000   |b| =    16.221900
 CELL_REF| Vector c [angstrom     0.000     0.000    16.222   |c| =    16.221900
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2021)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             3
 DFT| Number of spin states                                                    2
 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                                                  NONE
 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 polarized}                             

 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.]:                                        30.0
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-16
 QS|                         eps_rho_gspace:                             1.0E-14
 QS|                         eps_rho_rspace:                             1.0E-14
 QS|                         eps_gvg_rspace:                             1.0E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-09


 ATOMIC KIND INFORMATION

  1. Atomic kind: Ce                                    Number of atoms:     108

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                              10
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                   56
       Number of spherical basis functions:                                   42
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                4.348053      -0.088983
                                                         2.579081       0.088430
                                                         1.538395       0.326190
                                                         0.707649      -0.327694
                                                         0.300255      -0.199260
                                                         0.110701       0.042721
                                                         0.038124      -0.028680

                          1       2    3s                4.348053       0.026521
                                                         2.579081      -0.047510
                                                         1.538395       0.026878
                                                         0.707649      -0.054418
                                                         0.300255      -0.038705
                                                         0.110701       0.068004
                                                         0.038124       0.041276

                          1       3    4s                4.348053       0.098270
                                                         2.579081      -0.740541
                                                         1.538395       1.662001
                                                         0.707649      -0.318153
                                                         0.300255       0.001987
                                                         0.110701      -0.197451
                                                         0.038124       0.054779

                          1       4    3px               4.348053       0.177118
                                                         2.579081      -0.350453
                                                         1.538395      -0.545741
                                                         0.707649       0.612831
                                                         0.300255       0.199718
                                                         0.110701      -0.005420
                                                         0.038124      -0.004971
                          1       4    3py               4.348053       0.177118
                                                         2.579081      -0.350453
                                                         1.538395      -0.545741
                                                         0.707649       0.612831
                                                         0.300255       0.199718
                                                         0.110701      -0.005420
                                                         0.038124      -0.004971
                          1       4    3pz               4.348053       0.177118
                                                         2.579081      -0.350453
                                                         1.538395      -0.545741
                                                         0.707649       0.612831
                                                         0.300255       0.199718
                                                         0.110701      -0.005420
                                                         0.038124      -0.004971

                          1       5    4px               4.348053       0.119748
                                                         2.579081      -0.188362
                                                         1.538395      -0.023081
                                                         0.707649      -0.012292
                                                         0.300255       0.065933
                                                         0.110701       0.042270
                                                         0.038124       0.011616
                          1       5    4py               4.348053       0.119748
                                                         2.579081      -0.188362
                                                         1.538395      -0.023081
                                                         0.707649      -0.012292
                                                         0.300255       0.065933
                                                         0.110701       0.042270
                                                         0.038124       0.011616
                          1       5    4pz               4.348053       0.119748
                                                         2.579081      -0.188362
                                                         1.538395      -0.023081
                                                         0.707649      -0.012292
                                                         0.300255       0.065933
                                                         0.110701       0.042270
                                                         0.038124       0.011616

                          1       6    4dx2              4.348053       0.042996
                                                         2.579081      -0.077843
                                                         1.538395      -0.240121
                                                         0.707649       0.262777
                                                         0.300255       0.112982
                                                         0.110701       0.011711
                                                         0.038124       0.000029
                          1       6    4dxy              4.348053       0.074471
                                                         2.579081      -0.134828
                                                         1.538395      -0.415903
                                                         0.707649       0.455143
                                                         0.300255       0.195691
                                                         0.110701       0.020283
                                                         0.038124       0.000051
                          1       6    4dxz              4.348053       0.074471
                                                         2.579081      -0.134828
                                                         1.538395      -0.415903
                                                         0.707649       0.455143
                                                         0.300255       0.195691
                                                         0.110701       0.020283
                                                         0.038124       0.000051
                          1       6    4dy2              4.348053       0.042996
                                                         2.579081      -0.077843
                                                         1.538395      -0.240121
                                                         0.707649       0.262777
                                                         0.300255       0.112982
                                                         0.110701       0.011711
                                                         0.038124       0.000029
                          1       6    4dyz              4.348053       0.074471
                                                         2.579081      -0.134828
                                                         1.538395      -0.415903
                                                         0.707649       0.455143
                                                         0.300255       0.195691
                                                         0.110701       0.020283
                                                         0.038124       0.000051
                          1       6    4dz2              4.348053       0.042996
                                                         2.579081      -0.077843
                                                         1.538395      -0.240121
                                                         0.707649       0.262777
                                                         0.300255       0.112982
                                                         0.110701       0.011711
                                                         0.038124       0.000029

                          1       7    5dx2              4.348053      -0.175391
                                                         2.579081       0.267122
                                                         1.538395      -0.444238
                                                         0.707649       0.353158
                                                         0.300255       0.027729
                                                         0.110701      -0.020700
                                                         0.038124      -0.003063
                          1       7    5dxy              4.348053      -0.303786
                                                         2.579081       0.462670
                                                         1.538395      -0.769443
                                                         0.707649       0.611687
                                                         0.300255       0.048028
                                                         0.110701      -0.035853
                                                         0.038124      -0.005305
                          1       7    5dxz              4.348053      -0.303786
                                                         2.579081       0.462670
                                                         1.538395      -0.769443
                                                         0.707649       0.611687
                                                         0.300255       0.048028
                                                         0.110701      -0.035853
                                                         0.038124      -0.005305
                          1       7    5dy2              4.348053      -0.175391
                                                         2.579081       0.267122
                                                         1.538395      -0.444238
                                                         0.707649       0.353158
                                                         0.300255       0.027729
                                                         0.110701      -0.020700
                                                         0.038124      -0.003063
                          1       7    5dyz              4.348053      -0.303786
                                                         2.579081       0.462670
                                                         1.538395      -0.769443
                                                         0.707649       0.611687
                                                         0.300255       0.048028
                                                         0.110701      -0.035853
                                                         0.038124      -0.005305
                          1       7    5dz2              4.348053      -0.175391
                                                         2.579081       0.267122
                                                         1.538395      -0.444238
                                                         0.707649       0.353158
                                                         0.300255       0.027729
                                                         0.110701      -0.020700
                                                         0.038124      -0.003063

                          1       8    5fx3              4.348053     -15.522128
                                                         2.579081      -2.954219
                                                         1.538395      -1.248421
                                                         0.707649      -0.078964
                                                         0.300255       0.026576
                                                         0.110701       0.002892
                                                         0.038124       0.000098
                          1       8    5fx2y             4.348053     -34.708534
                                                         2.579081      -6.605834
                                                         1.538395      -2.791555
                                                         0.707649      -0.176570
                                                         0.300255       0.059425
                                                         0.110701       0.006467
                                                         0.038124       0.000219
                          1       8    5fx2z             4.348053     -34.708534
                                                         2.579081      -6.605834
                                                         1.538395      -2.791555
                                                         0.707649      -0.176570
                                                         0.300255       0.059425
                                                         0.110701       0.006467
                                                         0.038124       0.000219
                          1       8    5fxy2             4.348053     -34.708534
                                                         2.579081      -6.605834
                                                         1.538395      -2.791555
                                                         0.707649      -0.176570
                                                         0.300255       0.059425
                                                         0.110701       0.006467
                                                         0.038124       0.000219
                          1       8    5fxyz             4.348053     -60.116944
                                                         2.579081     -11.441640
                                                         1.538395      -4.835115
                                                         0.707649      -0.305828
                                                         0.300255       0.102928
                                                         0.110701       0.011202
                                                         0.038124       0.000379
                          1       8    5fxz2             4.348053     -34.708534
                                                         2.579081      -6.605834
                                                         1.538395      -2.791555
                                                         0.707649      -0.176570
                                                         0.300255       0.059425
                                                         0.110701       0.006467
                                                         0.038124       0.000219
                          1       8    5fy3              4.348053     -15.522128
                                                         2.579081      -2.954219
                                                         1.538395      -1.248421
                                                         0.707649      -0.078964
                                                         0.300255       0.026576
                                                         0.110701       0.002892
                                                         0.038124       0.000098
                          1       8    5fy2z             4.348053     -34.708534
                                                         2.579081      -6.605834
                                                         1.538395      -2.791555
                                                         0.707649      -0.176570
                                                         0.300255       0.059425
                                                         0.110701       0.006467
                                                         0.038124       0.000219
                          1       8    5fyz2             4.348053     -34.708534
                                                         2.579081      -6.605834
                                                         1.538395      -2.791555
                                                         0.707649      -0.176570
                                                         0.300255       0.059425
                                                         0.110701       0.006467
                                                         0.038124       0.000219
                          1       8    5fz3              4.348053     -15.522128
                                                         2.579081      -2.954219
                                                         1.538395      -1.248421
                                                         0.707649      -0.078964
                                                         0.300255       0.026576
                                                         0.110701       0.002892
                                                         0.038124       0.000098

                          1       9    6fx3              4.348053      -8.959238
                                                         2.579081      -1.486569
                                                         1.538395      -0.545278
                                                         0.707649      -0.186545
                                                         0.300255      -0.038625
                                                         0.110701      -0.002919
                                                         0.038124      -0.000071
                          1       9    6fx2y             4.348053     -20.033465
                                                         2.579081      -3.324070
                                                         1.538395      -1.219279
                                                         0.707649      -0.417128
                                                         0.300255      -0.086367
                                                         0.110701      -0.006528
                                                         0.038124      -0.000158
                          1       9    6fx2z             4.348053     -20.033465
                                                         2.579081      -3.324070
                                                         1.538395      -1.219279
                                                         0.707649      -0.417128
                                                         0.300255      -0.086367
                                                         0.110701      -0.006528
                                                         0.038124      -0.000158
                          1       9    6fxy2             4.348053     -20.033465
                                                         2.579081      -3.324070
                                                         1.538395      -1.219279
                                                         0.707649      -0.417128
                                                         0.300255      -0.086367
                                                         0.110701      -0.006528
                                                         0.038124      -0.000158
                          1       9    6fxyz             4.348053     -34.698980
                                                         2.579081      -5.757458
                                                         1.538395      -2.111854
                                                         0.707649      -0.722487
                                                         0.300255      -0.149593
                                                         0.110701      -0.011307
                                                         0.038124      -0.000274
                          1       9    6fxz2             4.348053     -20.033465
                                                         2.579081      -3.324070
                                                         1.538395      -1.219279
                                                         0.707649      -0.417128
                                                         0.300255      -0.086367
                                                         0.110701      -0.006528
                                                         0.038124      -0.000158
                          1       9    6fy3              4.348053      -8.959238
                                                         2.579081      -1.486569
                                                         1.538395      -0.545278
                                                         0.707649      -0.186545
                                                         0.300255      -0.038625
                                                         0.110701      -0.002919
                                                         0.038124      -0.000071
                          1       9    6fy2z             4.348053     -20.033465
                                                         2.579081      -3.324070
                                                         1.538395      -1.219279
                                                         0.707649      -0.417128
                                                         0.300255      -0.086367
                                                         0.110701      -0.006528
                                                         0.038124      -0.000158
                          1       9    6fyz2             4.348053     -20.033465
                                                         2.579081      -3.324070
                                                         1.538395      -1.219279
                                                         0.707649      -0.417128
                                                         0.300255      -0.086367
                                                         0.110701      -0.006528
                                                         0.038124      -0.000158
                          1       9    6fz3              4.348053      -8.959238
                                                         2.579081      -1.486569
                                                         1.538395      -0.545278
                                                         0.707649      -0.186545
                                                         0.300255      -0.038625
                                                         0.110701      -0.002919
                                                         0.038124      -0.000071

                          1      10    6gx4              4.348053      -0.226949
                                                         2.579081       0.161253
                                                         1.538395      -0.167723
                                                         0.707649       0.132698
                                                         0.300255       0.020251
                                                         0.110701       0.001089
                                                         0.038124       0.000017
                          1      10    6gx3y             4.348053      -0.600450
                                                         2.579081       0.426635
                                                         1.538395      -0.443754
                                                         0.707649       0.351086
                                                         0.300255       0.053578
                                                         0.110701       0.002881
                                                         0.038124       0.000045
                          1      10    6gx3z             4.348053      -0.600450
                                                         2.579081       0.426635
                                                         1.538395      -0.443754
                                                         0.707649       0.351086
                                                         0.300255       0.053578
                                                         0.110701       0.002881
                                                         0.038124       0.000045
                          1      10    6gx2y2            4.348053      -0.775178
                                                         2.579081       0.550784
                                                         1.538395      -0.572884
                                                         0.707649       0.453250
                                                         0.300255       0.069169
                                                         0.110701       0.003720
                                                         0.038124       0.000058
                          1      10    6gx2yz            4.348053      -1.342648
                                                         2.579081       0.953985
                                                         1.538395      -0.992265
                                                         0.707649       0.785052
                                                         0.300255       0.119804
                                                         0.110701       0.006443
                                                         0.038124       0.000101
                          1      10    6gx2z2            4.348053      -0.775178
                                                         2.579081       0.550784
                                                         1.538395      -0.572884
                                                         0.707649       0.453250
                                                         0.300255       0.069169
                                                         0.110701       0.003720
                                                         0.038124       0.000058
                          1      10    6gxy3             4.348053      -0.600450
                                                         2.579081       0.426635
                                                         1.538395      -0.443754
                                                         0.707649       0.351086
                                                         0.300255       0.053578
                                                         0.110701       0.002881
                                                         0.038124       0.000045
                          1      10    6gxy2z            4.348053      -1.342648
                                                         2.579081       0.953985
                                                         1.538395      -0.992265
                                                         0.707649       0.785052
                                                         0.300255       0.119804
                                                         0.110701       0.006443
                                                         0.038124       0.000101
                          1      10    6gxyz2            4.348053      -1.342648
                                                         2.579081       0.953985
                                                         1.538395      -0.992265
                                                         0.707649       0.785052
                                                         0.300255       0.119804
                                                         0.110701       0.006443
                                                         0.038124       0.000101
                          1      10    6gxz3             4.348053      -0.600450
                                                         2.579081       0.426635
                                                         1.538395      -0.443754
                                                         0.707649       0.351086
                                                         0.300255       0.053578
                                                         0.110701       0.002881
                                                         0.038124       0.000045
                          1      10    6gy4              4.348053      -0.226949
                                                         2.579081       0.161253
                                                         1.538395      -0.167723
                                                         0.707649       0.132698
                                                         0.300255       0.020251
                                                         0.110701       0.001089
                                                         0.038124       0.000017
                          1      10    6gy3z             4.348053      -0.600450
                                                         2.579081       0.426635
                                                         1.538395      -0.443754
                                                         0.707649       0.351086
                                                         0.300255       0.053578
                                                         0.110701       0.002881
                                                         0.038124       0.000045
                          1      10    6gy2z2            4.348053      -0.775178
                                                         2.579081       0.550784
                                                         1.538395      -0.572884
                                                         0.707649       0.453250
                                                         0.300255       0.069169
                                                         0.110701       0.003720
                                                         0.038124       0.000058
                          1      10    6gyz3             4.348053      -0.600450
                                                         2.579081       0.426635
                                                         1.538395      -0.443754
                                                         0.707649       0.351086
                                                         0.300255       0.053578
                                                         0.110701       0.002881
                                                         0.038124       0.000045
                          1      10    6gz4              4.348053      -0.226949
                                                         2.579081       0.161253
                                                         1.538395      -0.167723
                                                         0.707649       0.132698
                                                         0.300255       0.020251
                                                         0.110701       0.001089
                                                         0.038124       0.000017

       Atomic covalent radius [Angstrom]:                                  1.650

       Atomic van der Waals radius [Angstrom]:                             2.180

     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:               1.815439
       Electronic configuration (s p d ...):                       4   6   1   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.524800   18.463133   -0.359285

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

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

                   0    0.528993   -0.469456    1.685199
                                    1.685199   -2.175583
                   1    0.477587   -0.859153    1.498932
                                    1.498932   -1.773560
                   2    0.659093    0.107420
                   3    0.301866  -17.667353

  2. Atomic kind: O                                     Number of atoms:     215

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

       Atomic covalent radius [Angstrom]:                                  0.730

       Atomic van der Waals radius [Angstrom]:                             1.520

     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:               8.360253
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.244554  -16.667215    2.487311

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

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

                   0    0.220956   18.337458
                   1    0.211332


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                        323
                             - Shell sets:                                   323
                             - Shells:                                      2155
                             - Primitive Cartesian functions:               1831
                             - Cartesian basis functions:                   9058
                             - Spherical basis functions:                   7331

  Maximum angular momentum of- Orbital basis functions:                        4
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      3


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Ce  58    0.000000    0.000000    0.000000     12.0000     140.1160
       2     2 O    8    1.351825    1.351825    1.351825      6.0000      15.9994
       3     2 O    8    1.351825    4.055475    4.055475      6.0000      15.9994
       4     2 O    8    4.055475    1.351825    4.055475      6.0000      15.9994
       5     2 O    8    4.055475    4.055475    1.351825      6.0000      15.9994
       6     2 O    8    4.055475    4.055475    4.055475      6.0000      15.9994
       7     2 O    8    4.055475    1.351825    1.351825      6.0000      15.9994
       8     2 O    8    1.351825    4.055475    1.351825      6.0000      15.9994
       9     2 O    8    1.351825    1.351825    4.055475      6.0000      15.9994
      10     1 Ce  58    5.407300    2.703650    2.703650     12.0000     140.1160
      11     1 Ce  58    2.703650    5.407300    2.703650     12.0000     140.1160
      12     1 Ce  58    2.703650    2.703650    0.000000     12.0000     140.1160
      13     1 Ce  58    0.000000    0.000000    5.407300     12.0000     140.1160
      14     2 O    8    1.351825    1.351825    6.759125      6.0000      15.9994
      15     2 O    8    1.351825    4.055475    9.462775      6.0000      15.9994
      16     2 O    8    4.055475    1.351825    9.462775      6.0000      15.9994
      17     2 O    8    4.055475    4.055475    6.759125      6.0000      15.9994
      18     2 O    8    4.055475    4.055475    9.462775      6.0000      15.9994
      19     2 O    8    4.055475    1.351825    6.759125      6.0000      15.9994
      20     2 O    8    1.351825    4.055475    6.759125      6.0000      15.9994
      21     2 O    8    1.351825    1.351825    9.462775      6.0000      15.9994
      22     1 Ce  58    5.407300    2.703650    8.110950     12.0000     140.1160
      23     1 Ce  58    2.703650    5.407300    8.110950     12.0000     140.1160
      24     1 Ce  58    2.703650    2.703650    5.407300     12.0000     140.1160
      25     1 Ce  58    0.000000    0.000000   10.814600     12.0000     140.1160
      26     2 O    8    1.351825    1.351825   12.166425      6.0000      15.9994
      27     2 O    8    1.351825    4.055475   14.870075      6.0000      15.9994
      28     2 O    8    4.055475    1.351825   14.870075      6.0000      15.9994
      29     2 O    8    4.055475    4.055475   12.166425      6.0000      15.9994
      30     2 O    8    4.055475    4.055475   14.870075      6.0000      15.9994
      31     2 O    8    4.055475    1.351825   12.166425      6.0000      15.9994
      32     2 O    8    1.351825    4.055475   12.166425      6.0000      15.9994
      33     2 O    8    1.351825    1.351825   14.870075      6.0000      15.9994
      34     1 Ce  58    5.407300    2.703650   13.518250     12.0000     140.1160
      35     1 Ce  58    2.703650    5.407300   13.518250     12.0000     140.1160
      36     1 Ce  58    2.703650    2.703650   10.814600     12.0000     140.1160
      37     1 Ce  58    0.000000    5.407300    0.000000     12.0000     140.1160
      38     2 O    8    1.351825    6.759125    1.351825      6.0000      15.9994
      39     2 O    8    1.351825    9.462775    4.055475      6.0000      15.9994
      40     2 O    8    4.055475    6.759125    4.055475      6.0000      15.9994
      41     2 O    8    4.055475    9.462775    1.351825      6.0000      15.9994
      42     2 O    8    4.055475    9.462775    4.055475      6.0000      15.9994
      43     2 O    8    4.055475    6.759125    1.351825      6.0000      15.9994
      44     2 O    8    1.351825    9.462775    1.351825      6.0000      15.9994
      45     2 O    8    1.351825    6.759125    4.055475      6.0000      15.9994
      46     1 Ce  58    5.407300    8.110950    2.703650     12.0000     140.1160
      47     1 Ce  58    2.703650   10.814600    2.703650     12.0000     140.1160
      48     1 Ce  58    2.703650    8.110950    0.000000     12.0000     140.1160
      49     1 Ce  58    0.000000    5.407300    5.407300     12.0000     140.1160
      50     2 O    8    1.351825    6.759125    6.759125      6.0000      15.9994
      51     2 O    8    1.351825    9.462775    9.462775      6.0000      15.9994
      52     2 O    8    4.055475    6.759125    9.462775      6.0000      15.9994
      53     2 O    8    4.055475    9.462775    6.759125      6.0000      15.9994
      54     2 O    8    4.055475    9.462775    9.462775      6.0000      15.9994
      55     2 O    8    4.055475    6.759125    6.759125      6.0000      15.9994
      56     2 O    8    1.351825    9.462775    6.759125      6.0000      15.9994
      57     2 O    8    1.351825    6.759125    9.462775      6.0000      15.9994
      58     1 Ce  58    5.407300    8.110950    8.110950     12.0000     140.1160
      59     1 Ce  58    2.703650   10.814600    8.110950     12.0000     140.1160
      60     1 Ce  58    2.703650    8.110950    5.407300     12.0000     140.1160
      61     1 Ce  58    0.000000    5.407300   10.814600     12.0000     140.1160
      62     2 O    8    1.351825    6.759125   12.166425      6.0000      15.9994
      63     2 O    8    1.351825    9.462775   14.870075      6.0000      15.9994
      64     2 O    8    4.055475    6.759125   14.870075      6.0000      15.9994
      65     2 O    8    4.055475    9.462775   12.166425      6.0000      15.9994
      66     2 O    8    4.055475    6.759125   12.166425      6.0000      15.9994
      67     2 O    8    1.351825    9.462775   12.166425      6.0000      15.9994
      68     2 O    8    1.351825    6.759125   14.870075      6.0000      15.9994
      69     1 Ce  58    5.407300    8.110950   13.518250     12.0000     140.1160
      70     1 Ce  58    2.703650   10.814600   13.518250     12.0000     140.1160
      71     1 Ce  58    2.703650    8.110950   10.814600     12.0000     140.1160
      72     1 Ce  58    0.000000   10.814600    0.000000     12.0000     140.1160
      73     2 O    8    1.351825   12.166425    1.351825      6.0000      15.9994
      74     2 O    8    1.351825   14.870075    4.055475      6.0000      15.9994
      75     2 O    8    4.055475   12.166425    4.055475      6.0000      15.9994
      76     2 O    8    4.055475   14.870075    1.351825      6.0000      15.9994
      77     2 O    8    4.055475   14.870075    4.055475      6.0000      15.9994
      78     2 O    8    4.055475   12.166425    1.351825      6.0000      15.9994
      79     2 O    8    1.351825   14.870075    1.351825      6.0000      15.9994
      80     2 O    8    1.351825   12.166425    4.055475      6.0000      15.9994
      81     1 Ce  58    5.407300   13.518250    2.703650     12.0000     140.1160
      82     1 Ce  58    2.703650   16.221900    2.703650     12.0000     140.1160
      83     1 Ce  58    2.703650   13.518250    0.000000     12.0000     140.1160
      84     1 Ce  58    0.000000   10.814600    5.407300     12.0000     140.1160
      85     2 O    8    1.351825   12.166425    6.759125      6.0000      15.9994
      86     2 O    8    1.351825   14.870075    9.462775      6.0000      15.9994
      87     2 O    8    4.055475   12.166425    9.462775      6.0000      15.9994
      88     2 O    8    4.055475   14.870075    6.759125      6.0000      15.9994
      89     2 O    8    4.055475   14.870075    9.462775      6.0000      15.9994
      90     2 O    8    4.055475   12.166425    6.759125      6.0000      15.9994
      91     2 O    8    1.351825   14.870075    6.759125      6.0000      15.9994
      92     2 O    8    1.351825   12.166425    9.462775      6.0000      15.9994
      93     1 Ce  58    5.407300   13.518250    8.110950     12.0000     140.1160
      94     1 Ce  58    2.703650   16.221900    8.110950     12.0000     140.1160
      95     1 Ce  58    2.703650   13.518250    5.407300     12.0000     140.1160
      96     1 Ce  58    0.000000   10.814600   10.814600     12.0000     140.1160
      97     2 O    8    1.351825   12.166425   12.166425      6.0000      15.9994
      98     2 O    8    1.351825   14.870075   14.870075      6.0000      15.9994
      99     2 O    8    4.055475   12.166425   14.870075      6.0000      15.9994
     100     2 O    8    4.055475   14.870075   12.166425      6.0000      15.9994
     101     2 O    8    4.055475   14.870075   14.870075      6.0000      15.9994
     102     2 O    8    4.055475   12.166425   12.166425      6.0000      15.9994
     103     2 O    8    1.351825   14.870075   12.166425      6.0000      15.9994
     104     2 O    8    1.351825   12.166425   14.870075      6.0000      15.9994
     105     1 Ce  58    5.407300   13.518250   13.518250     12.0000     140.1160
     106     1 Ce  58    2.703650   16.221900   13.518250     12.0000     140.1160
     107     1 Ce  58    2.703650   13.518250   10.814600     12.0000     140.1160
     108     1 Ce  58    5.407300    0.000000    0.000000     12.0000     140.1160
     109     2 O    8    6.759125    1.351825    1.351825      6.0000      15.9994
     110     2 O    8    6.759125    4.055475    4.055475      6.0000      15.9994
     111     2 O    8    9.462775    1.351825    4.055475      6.0000      15.9994
     112     2 O    8    9.462775    4.055475    1.351825      6.0000      15.9994
     113     2 O    8    9.462775    4.055475    4.055475      6.0000      15.9994
     114     2 O    8    9.462775    1.351825    1.351825      6.0000      15.9994
     115     2 O    8    6.759125    4.055475    1.351825      6.0000      15.9994
     116     2 O    8    6.759125    1.351825    4.055475      6.0000      15.9994
     117     1 Ce  58   10.814600    2.703650    2.703650     12.0000     140.1160
     118     1 Ce  58    8.110950    5.407300    2.703650     12.0000     140.1160
     119     1 Ce  58    8.110950    2.703650    0.000000     12.0000     140.1160
     120     1 Ce  58    5.407300    0.000000    5.407300     12.0000     140.1160
     121     2 O    8    6.759125    1.351825    6.759125      6.0000      15.9994
     122     2 O    8    6.759125    4.055475    9.462775      6.0000      15.9994
     123     2 O    8    9.462775    1.351825    9.462775      6.0000      15.9994
     124     2 O    8    9.462775    4.055475    6.759125      6.0000      15.9994
     125     2 O    8    9.462775    4.055475    9.462775      6.0000      15.9994
     126     2 O    8    9.462775    1.351825    6.759125      6.0000      15.9994
     127     2 O    8    6.759125    4.055475    6.759125      6.0000      15.9994
     128     2 O    8    6.759125    1.351825    9.462775      6.0000      15.9994
     129     1 Ce  58   10.814600    2.703650    8.110950     12.0000     140.1160
     130     1 Ce  58    8.110950    5.407300    8.110950     12.0000     140.1160
     131     1 Ce  58    8.110950    2.703650    5.407300     12.0000     140.1160
     132     1 Ce  58    5.407300    0.000000   10.814600     12.0000     140.1160
     133     2 O    8    6.759125    1.351825   12.166425      6.0000      15.9994
     134     2 O    8    6.759125    4.055475   14.870075      6.0000      15.9994
     135     2 O    8    9.462775    1.351825   14.870075      6.0000      15.9994
     136     2 O    8    9.462775    4.055475   12.166425      6.0000      15.9994
     137     2 O    8    9.462775    4.055475   14.870075      6.0000      15.9994
     138     2 O    8    9.462775    1.351825   12.166425      6.0000      15.9994
     139     2 O    8    6.759125    4.055475   12.166425      6.0000      15.9994
     140     2 O    8    6.759125    1.351825   14.870075      6.0000      15.9994
     141     1 Ce  58   10.814600    2.703650   13.518250     12.0000     140.1160
     142     1 Ce  58    8.110950    5.407300   13.518250     12.0000     140.1160
     143     1 Ce  58    8.110950    2.703650   10.814600     12.0000     140.1160
     144     1 Ce  58    5.407300    5.407300    0.000000     12.0000     140.1160
     145     2 O    8    6.759125    6.759125    1.351825      6.0000      15.9994
     146     2 O    8    6.759125    9.462775    4.055475      6.0000      15.9994
     147     2 O    8    9.462775    6.759125    4.055475      6.0000      15.9994
     148     2 O    8    9.462775    9.462775    1.351825      6.0000      15.9994
     149     2 O    8    9.462775    9.462775    4.055475      6.0000      15.9994
     150     2 O    8    9.462775    6.759125    1.351825      6.0000      15.9994
     151     2 O    8    6.759125    9.462775    1.351825      6.0000      15.9994
     152     2 O    8    6.759125    6.759125    4.055475      6.0000      15.9994
     153     1 Ce  58   10.814600    8.110950    2.703650     12.0000     140.1160
     154     1 Ce  58    8.110950   10.814600    2.703650     12.0000     140.1160
     155     1 Ce  58    8.110950    8.110950    0.000000     12.0000     140.1160
     156     1 Ce  58    5.407300    5.407300    5.407300     12.0000     140.1160
     157     2 O    8    6.759125    6.759125    6.759125      6.0000      15.9994
     158     2 O    8    6.759125    9.462775    9.462775      6.0000      15.9994
     159     2 O    8    9.462775    6.759125    9.462775      6.0000      15.9994
     160     2 O    8    9.462775    9.462775    6.759125      6.0000      15.9994
     161     2 O    8    9.462775    9.462775    9.462775      6.0000      15.9994
     162     2 O    8    9.462775    6.759125    6.759125      6.0000      15.9994
     163     2 O    8    6.759125    9.462775    6.759125      6.0000      15.9994
     164     2 O    8    6.759125    6.759125    9.462775      6.0000      15.9994
     165     1 Ce  58   10.814600    8.110950    8.110950     12.0000     140.1160
     166     1 Ce  58    8.110950   10.814600    8.110950     12.0000     140.1160
     167     1 Ce  58    8.110950    8.110950    5.407300     12.0000     140.1160
     168     1 Ce  58    5.407300    5.407300   10.814600     12.0000     140.1160
     169     2 O    8    6.759125    6.759125   12.166425      6.0000      15.9994
     170     2 O    8    6.759125    9.462775   14.870075      6.0000      15.9994
     171     2 O    8    9.462775    6.759125   14.870075      6.0000      15.9994
     172     2 O    8    9.462775    9.462775   12.166425      6.0000      15.9994
     173     2 O    8    9.462775    9.462775   14.870075      6.0000      15.9994
     174     2 O    8    9.462775    6.759125   12.166425      6.0000      15.9994
     175     2 O    8    6.759125    9.462775   12.166425      6.0000      15.9994
     176     2 O    8    6.759125    6.759125   14.870075      6.0000      15.9994
     177     1 Ce  58   10.814600    8.110950   13.518250     12.0000     140.1160
     178     1 Ce  58    8.110950   10.814600   13.518250     12.0000     140.1160
     179     1 Ce  58    8.110950    8.110950   10.814600     12.0000     140.1160
     180     1 Ce  58    5.407300   10.814600    0.000000     12.0000     140.1160
     181     2 O    8    6.759125   12.166425    1.351825      6.0000      15.9994
     182     2 O    8    6.759125   14.870075    4.055475      6.0000      15.9994
     183     2 O    8    9.462775   12.166425    4.055475      6.0000      15.9994
     184     2 O    8    9.462775   14.870075    1.351825      6.0000      15.9994
     185     2 O    8    9.462775   14.870075    4.055475      6.0000      15.9994
     186     2 O    8    9.462775   12.166425    1.351825      6.0000      15.9994
     187     2 O    8    6.759125   14.870075    1.351825      6.0000      15.9994
     188     2 O    8    6.759125   12.166425    4.055475      6.0000      15.9994
     189     1 Ce  58   10.814600   13.518250    2.703650     12.0000     140.1160
     190     1 Ce  58    8.110950   16.221900    2.703650     12.0000     140.1160
     191     1 Ce  58    8.110950   13.518250    0.000000     12.0000     140.1160
     192     1 Ce  58    5.407300   10.814600    5.407300     12.0000     140.1160
     193     2 O    8    6.759125   12.166425    6.759125      6.0000      15.9994
     194     2 O    8    6.759125   14.870075    9.462775      6.0000      15.9994
     195     2 O    8    9.462775   12.166425    9.462775      6.0000      15.9994
     196     2 O    8    9.462775   14.870075    6.759125      6.0000      15.9994
     197     2 O    8    9.462775   14.870075    9.462775      6.0000      15.9994
     198     2 O    8    9.462775   12.166425    6.759125      6.0000      15.9994
     199     2 O    8    6.759125   14.870075    6.759125      6.0000      15.9994
     200     2 O    8    6.759125   12.166425    9.462775      6.0000      15.9994
     201     1 Ce  58   10.814600   13.518250    8.110950     12.0000     140.1160
     202     1 Ce  58    8.110950   16.221900    8.110950     12.0000     140.1160
     203     1 Ce  58    8.110950   13.518250    5.407300     12.0000     140.1160
     204     1 Ce  58    5.407300   10.814600   10.814600     12.0000     140.1160
     205     2 O    8    6.759125   12.166425   12.166425      6.0000      15.9994
     206     2 O    8    6.759125   14.870075   14.870075      6.0000      15.9994
     207     2 O    8    9.462775   12.166425   14.870075      6.0000      15.9994
     208     2 O    8    9.462775   14.870075   12.166425      6.0000      15.9994
     209     2 O    8    9.462775   14.870075   14.870075      6.0000      15.9994
     210     2 O    8    9.462775   12.166425   12.166425      6.0000      15.9994
     211     2 O    8    6.759125   14.870075   12.166425      6.0000      15.9994
     212     2 O    8    6.759125   12.166425   14.870075      6.0000      15.9994
     213     1 Ce  58   10.814600   13.518250   13.518250     12.0000     140.1160
     214     1 Ce  58    8.110950   16.221900   13.518250     12.0000     140.1160
     215     1 Ce  58    8.110950   13.518250   10.814600     12.0000     140.1160
     216     1 Ce  58   10.814600    0.000000    0.000000     12.0000     140.1160
     217     2 O    8   12.166425    1.351825    1.351825      6.0000      15.9994
     218     2 O    8   12.166425    4.055475    4.055475      6.0000      15.9994
     219     2 O    8   14.870075    1.351825    4.055475      6.0000      15.9994
     220     2 O    8   14.870075    4.055475    1.351825      6.0000      15.9994
     221     2 O    8   14.870075    4.055475    4.055475      6.0000      15.9994
     222     2 O    8   14.870075    1.351825    1.351825      6.0000      15.9994
     223     2 O    8   12.166425    4.055475    1.351825      6.0000      15.9994
     224     2 O    8   12.166425    1.351825    4.055475      6.0000      15.9994
     225     1 Ce  58   16.221900    2.703650    2.703650     12.0000     140.1160
     226     1 Ce  58   13.518250    5.407300    2.703650     12.0000     140.1160
     227     1 Ce  58   13.518250    2.703650    0.000000     12.0000     140.1160
     228     1 Ce  58   10.814600    0.000000    5.407300     12.0000     140.1160
     229     2 O    8   12.166425    1.351825    6.759125      6.0000      15.9994
     230     2 O    8   12.166425    4.055475    9.462775      6.0000      15.9994
     231     2 O    8   14.870075    1.351825    9.462775      6.0000      15.9994
     232     2 O    8   14.870075    4.055475    6.759125      6.0000      15.9994
     233     2 O    8   14.870075    4.055475    9.462775      6.0000      15.9994
     234     2 O    8   14.870075    1.351825    6.759125      6.0000      15.9994
     235     2 O    8   12.166425    4.055475    6.759125      6.0000      15.9994
     236     2 O    8   12.166425    1.351825    9.462775      6.0000      15.9994
     237     1 Ce  58   16.221900    2.703650    8.110950     12.0000     140.1160
     238     1 Ce  58   13.518250    5.407300    8.110950     12.0000     140.1160
     239     1 Ce  58   13.518250    2.703650    5.407300     12.0000     140.1160
     240     1 Ce  58   10.814600    0.000000   10.814600     12.0000     140.1160
     241     2 O    8   12.166425    1.351825   12.166425      6.0000      15.9994
     242     2 O    8   12.166425    4.055475   14.870075      6.0000      15.9994
     243     2 O    8   14.870075    1.351825   14.870075      6.0000      15.9994
     244     2 O    8   14.870075    4.055475   12.166425      6.0000      15.9994
     245     2 O    8   14.870075    4.055475   14.870075      6.0000      15.9994
     246     2 O    8   14.870075    1.351825   12.166425      6.0000      15.9994
     247     2 O    8   12.166425    4.055475   12.166425      6.0000      15.9994
     248     2 O    8   12.166425    1.351825   14.870075      6.0000      15.9994
     249     1 Ce  58   16.221900    2.703650   13.518250     12.0000     140.1160
     250     1 Ce  58   13.518250    5.407300   13.518250     12.0000     140.1160
     251     1 Ce  58   13.518250    2.703650   10.814600     12.0000     140.1160
     252     1 Ce  58   10.814600    5.407300    0.000000     12.0000     140.1160
     253     2 O    8   12.166425    6.759125    1.351825      6.0000      15.9994
     254     2 O    8   12.166425    9.462775    4.055475      6.0000      15.9994
     255     2 O    8   14.870075    6.759125    4.055475      6.0000      15.9994
     256     2 O    8   14.870075    9.462775    1.351825      6.0000      15.9994
     257     2 O    8   14.870075    9.462775    4.055475      6.0000      15.9994
     258     2 O    8   14.870075    6.759125    1.351825      6.0000      15.9994
     259     2 O    8   12.166425    9.462775    1.351825      6.0000      15.9994
     260     2 O    8   12.166425    6.759125    4.055475      6.0000      15.9994
     261     1 Ce  58   16.221900    8.110950    2.703650     12.0000     140.1160
     262     1 Ce  58   13.518250   10.814600    2.703650     12.0000     140.1160
     263     1 Ce  58   13.518250    8.110950    0.000000     12.0000     140.1160
     264     1 Ce  58   10.814600    5.407300    5.407300     12.0000     140.1160
     265     2 O    8   12.166425    6.759125    6.759125      6.0000      15.9994
     266     2 O    8   12.166425    9.462775    9.462775      6.0000      15.9994
     267     2 O    8   14.870075    6.759125    9.462775      6.0000      15.9994
     268     2 O    8   14.870075    9.462775    6.759125      6.0000      15.9994
     269     2 O    8   14.870075    9.462775    9.462775      6.0000      15.9994
     270     2 O    8   14.870075    6.759125    6.759125      6.0000      15.9994
     271     2 O    8   12.166425    9.462775    6.759125      6.0000      15.9994
     272     2 O    8   12.166425    6.759125    9.462775      6.0000      15.9994
     273     1 Ce  58   16.221900    8.110950    8.110950     12.0000     140.1160
     274     1 Ce  58   13.518250   10.814600    8.110950     12.0000     140.1160
     275     1 Ce  58   13.518250    8.110950    5.407300     12.0000     140.1160
     276     1 Ce  58   10.814600    5.407300   10.814600     12.0000     140.1160
     277     2 O    8   12.166425    6.759125   12.166425      6.0000      15.9994
     278     2 O    8   12.166425    9.462775   14.870075      6.0000      15.9994
     279     2 O    8   14.870075    6.759125   14.870075      6.0000      15.9994
     280     2 O    8   14.870075    9.462775   12.166425      6.0000      15.9994
     281     2 O    8   14.870075    9.462775   14.870075      6.0000      15.9994
     282     2 O    8   14.870075    6.759125   12.166425      6.0000      15.9994
     283     2 O    8   12.166425    9.462775   12.166425      6.0000      15.9994
     284     2 O    8   12.166425    6.759125   14.870075      6.0000      15.9994
     285     1 Ce  58   16.221900    8.110950   13.518250     12.0000     140.1160
     286     1 Ce  58   13.518250   10.814600   13.518250     12.0000     140.1160
     287     1 Ce  58   13.518250    8.110950   10.814600     12.0000     140.1160
     288     1 Ce  58   10.814600   10.814600    0.000000     12.0000     140.1160
     289     2 O    8   12.166425   12.166425    1.351825      6.0000      15.9994
     290     2 O    8   12.166425   14.870075    4.055475      6.0000      15.9994
     291     2 O    8   14.870075   12.166425    4.055475      6.0000      15.9994
     292     2 O    8   14.870075   14.870075    1.351825      6.0000      15.9994
     293     2 O    8   14.870075   14.870075    4.055475      6.0000      15.9994
     294     2 O    8   14.870075   12.166425    1.351825      6.0000      15.9994
     295     2 O    8   12.166425   14.870075    1.351825      6.0000      15.9994
     296     2 O    8   12.166425   12.166425    4.055475      6.0000      15.9994
     297     1 Ce  58   16.221900   13.518250    2.703650     12.0000     140.1160
     298     1 Ce  58   13.518250   16.221900    2.703650     12.0000     140.1160
     299     1 Ce  58   13.518250   13.518250    0.000000     12.0000     140.1160
     300     1 Ce  58   10.814600   10.814600    5.407300     12.0000     140.1160
     301     2 O    8   12.166425   12.166425    6.759125      6.0000      15.9994
     302     2 O    8   12.166425   14.870075    9.462775      6.0000      15.9994
     303     2 O    8   14.870075   12.166425    9.462775      6.0000      15.9994
     304     2 O    8   14.870075   14.870075    6.759125      6.0000      15.9994
     305     2 O    8   14.870075   14.870075    9.462775      6.0000      15.9994
     306     2 O    8   14.870075   12.166425    6.759125      6.0000      15.9994
     307     2 O    8   12.166425   14.870075    6.759125      6.0000      15.9994
     308     2 O    8   12.166425   12.166425    9.462775      6.0000      15.9994
     309     1 Ce  58   16.221900   13.518250    8.110950     12.0000     140.1160
     310     1 Ce  58   13.518250   16.221900    8.110950     12.0000     140.1160
     311     1 Ce  58   13.518250   13.518250    5.407300     12.0000     140.1160
     312     1 Ce  58   10.814600   10.814600   10.814600     12.0000     140.1160
     313     2 O    8   12.166425   12.166425   12.166425      6.0000      15.9994
     314     2 O    8   12.166425   14.870075   14.870075      6.0000      15.9994
     315     2 O    8   14.870075   12.166425   14.870075      6.0000      15.9994
     316     2 O    8   14.870075   14.870075   12.166425      6.0000      15.9994
     317     2 O    8   14.870075   14.870075   14.870075      6.0000      15.9994
     318     2 O    8   14.870075   12.166425   12.166425      6.0000      15.9994
     319     2 O    8   12.166425   14.870075   12.166425      6.0000      15.9994
     320     2 O    8   12.166425   12.166425   14.870075      6.0000      15.9994
     321     1 Ce  58   16.221900   13.518250   13.518250     12.0000     140.1160
     322     1 Ce  58   13.518250   16.221900   13.518250     12.0000     140.1160
     323     1 Ce  58   13.518250   13.518250   10.814600     12.0000     140.1160




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                              20
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-05
                        max_scf                                               20
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -112     112                Points:         225
 PW_GRID|   Bounds   2           -112     112                Points:         225
 PW_GRID|   Bounds   3           -112     112                Points:         225
 PW_GRID| Volume element (a.u.^3)  0.2529E-02     Volume (a.u.^3)     28807.2477
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           118652.3      118800      118575
 PW_GRID|   G-Rays                                 527.3         528         527
 PW_GRID|   Real Space Points                   118652.3      151875      101250

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -62      62                Points:         125
 PW_GRID|   Bounds   2            -62      62                Points:         125
 PW_GRID|   Bounds   3            -62      62                Points:         125
 PW_GRID| Volume element (a.u.^3)  0.1475E-01     Volume (a.u.^3)     28807.2477
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            20345.1       20500       20250
 PW_GRID|   G-Rays                                 162.8         164         162
 PW_GRID|   Real Space Points                    20345.1       31250       15625

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.6828E-01     Volume (a.u.^3)     28807.2477
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3161         Volume (a.u.^3)     28807.2477
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1           -112     112                Points:         225
 RS_GRID|   Bounds   2           -112     112                Points:         225
 RS_GRID|   Bounds   3           -112     112                Points:         225
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         34
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         34
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         34
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 124.2         125         124
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 124.2         125         124
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 105.5         106         105

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -62      62                Points:         125
 RS_GRID|   Bounds   2            -62      62                Points:         125
 RS_GRID|   Bounds   3            -62      62                Points:         125
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         31
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         31
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         31
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  93.2          94          93
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  93.2          94          93
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  82.8          83          82

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       1.890

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                          4268.793628
 CELL| Vector a [angstrom]:      16.222     0.000     0.000   |a| =    16.221900
 CELL| Vector b [angstrom]:       0.000    16.222     0.000   |b| =    16.221900
 CELL| Vector c [angstrom]:       0.000     0.000    16.222   |c| =    16.221900
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   10.8     0.00000698     -7649.3392015270 -7.65E+03

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -2586.0000000000        0.0000000000
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:       -0.0000000000
  Total charge density g-space grids:          -0.0000000000

  Overlap energy of the core charge distribution:               0.00000000029903
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4478.30712197302637
  Hartree energy:                                            6484.88065741099945
  Exchange-correlation energy:                              -1324.75969254724851

  Total energy:                                             -7649.33920152703467

  outer SCF iter =    1 RMS gradient =   0.70E-05 energy =      -7649.3392015270
  outer SCF loop converged in   1 iterations or    1 steps


  Integrated absolute spin density  :                             102.2634152592
  Ideal and single determinant S**2 :                    2.000000      32.349853

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_0.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_0.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.842234     5.213563     0.944203     0.628672
       2     O        2         3.179036     3.307426    -0.486462    -0.128390
       3     O        2         3.078938     3.392294    -0.471232    -0.313355
       4     O        2         3.192756     3.297918    -0.490673    -0.105162
       5     O        2         3.122382     3.364099    -0.486482    -0.241717
       6     O        2         3.110902     3.371795    -0.482698    -0.260893
       7     O        2         3.179895     3.307729    -0.487625    -0.127834
       8     O        2         3.123155     3.363683    -0.486838    -0.240527
       9     O        2         3.172131     3.314905    -0.487036    -0.142774
      10     Ce       1         5.746192     5.278531     0.975278     0.467661
      11     Ce       1         5.863273     5.196463     0.940264     0.666811
      12     Ce       1         5.746433     5.276664     0.976902     0.469769
      13     Ce       1         5.825498     5.222198     0.952304     0.603300
      14     O        2         3.119569     3.366252    -0.485821    -0.246682
      15     O        2         3.113674     3.370424    -0.484098    -0.256750
      16     O        2         3.110168     3.372456    -0.482624    -0.262288
      17     O        2         3.113387     3.370368    -0.483755    -0.256981
      18     O        2         3.077845     3.393698    -0.471543    -0.315852
      19     O        2         3.119285     3.366440    -0.485725    -0.247156
      20     O        2         3.120324     3.366592    -0.486916    -0.246268
      21     O        2         3.121997     3.364897    -0.486894    -0.242901
      22     Ce       1         5.844766     5.209377     0.945857     0.635389
      23     Ce       1         5.813735     5.230035     0.956230     0.583700
      24     Ce       1         5.763515     5.262200     0.974285     0.501315
      25     Ce       1         5.847208     5.210365     0.942426     0.636843
      26     O        2         3.183891     3.304025    -0.487916    -0.120135
      27     O        2         3.236984     3.250249    -0.487233    -0.013264
      28     O        2         3.110698     3.371807    -0.482504    -0.261109
      29     O        2         3.166774     3.316382    -0.483156    -0.149608
      30     O        2         3.178192     3.309805    -0.487997    -0.131613
      31     O        2         3.121272     3.365427    -0.486699    -0.244155
      32     O        2         3.238912     3.249978    -0.488890    -0.011066
      33     O        2         3.146435     3.331941    -0.478376    -0.185506
      34     Ce       1         5.750295     5.272940     0.976765     0.477355
      35     Ce       1         5.276391     5.745291     0.978319    -0.468900
      36     Ce       1         5.750209     5.276415     0.973376     0.473794
      37     Ce       1         5.745568     5.274745     0.979687     0.470823
      38     O        2         3.122278     3.360061    -0.482339    -0.237783
      39     O        2         3.177510     3.310086    -0.487597    -0.132576
      40     O        2         3.184977     3.301523    -0.486499    -0.116546
      41     O        2         3.173504     3.326269    -0.499772    -0.152765
      42     O        2         3.185295     3.304564    -0.489859    -0.119268
      43     O        2         3.136455     3.334014    -0.470469    -0.197558
      44     O        2         3.108927     3.371012    -0.479939    -0.262085
      45     O        2         3.116581     3.368834    -0.485415    -0.252253
      46     Ce       1         5.287269     5.732559     0.980172    -0.445289
      47     Ce       1         5.750705     5.273368     0.975927     0.477337
      48     Ce       1         6.039334     5.126338     0.834328     0.912995
      49     Ce       1         5.769989     5.260131     0.969880     0.509857
      50     O        2         3.116498     3.368486    -0.484984    -0.251988
      51     O        2         3.112790     3.370767    -0.483557    -0.257976
      52     O        2         3.114206     3.370223    -0.484429    -0.256017
      53     O        2         3.115900     3.368711    -0.484611    -0.252812
      54     O        2         3.095964     3.381344    -0.477308    -0.285380
      55     O        2         3.118843     3.366104    -0.484947    -0.247261
      56     O        2         3.175974     3.310683    -0.486657    -0.134708
      57     O        2         3.114032     3.369578    -0.483610    -0.255545
      58     Ce       1         5.751162     5.273364     0.975474     0.477798
      59     Ce       1         5.751598     5.272230     0.976172     0.479368
      60     Ce       1         5.745724     5.278459     0.975818     0.467265
      61     Ce       1         5.756352     5.268913     0.974735     0.487439
      62     O        2         3.140347     3.335509    -0.475856    -0.195162
      63     O        2         3.170997     3.341553    -0.512549    -0.170556
      64     O        2         3.221569     3.291517    -0.513086    -0.069948
      65     O        2         3.149891     3.355741    -0.505633    -0.205850
      66     O        2         3.164630     3.315306    -0.479936    -0.150676
      67     O        2         3.077660     3.391804    -0.469464    -0.314144
      68     O        2         3.185070     3.299428    -0.484498    -0.114358
      69     Ce       1         6.022924     5.131156     0.845921     0.891768
      70     Ce       1         6.020373     5.133447     0.846180     0.886925
      71     Ce       1         5.852004     5.200933     0.947063     0.651071
      72     Ce       1         5.746905     5.272138     0.980956     0.474767
      73     O        2         3.124787     3.362286    -0.487073    -0.237499
      74     O        2         3.158183     3.322777    -0.480960    -0.164594
      75     O        2         3.118061     3.366515    -0.484576    -0.248454
      76     O        2         3.156127     3.325465    -0.481592    -0.169338
      77     O        2         3.177931     3.309730    -0.487661    -0.131799
      78     O        2         3.102389     3.375179    -0.477569    -0.272790
      79     O        2         3.183261     3.304913    -0.488174    -0.121653
      80     O        2         3.183020     3.306289    -0.489309    -0.123268
      81     Ce       1         5.763976     5.261301     0.974723     0.502674
      82     Ce       1         5.284354     5.739920     0.975726    -0.455566
      83     Ce       1         5.772924     5.252611     0.974465     0.520313
      84     Ce       1         5.283564     5.739600     0.976836    -0.456036
      85     O        2         3.177602     3.308967    -0.486570    -0.131365
      86     O        2         3.072611     3.396115    -0.468726    -0.323504
      87     O        2         3.175925     3.311200    -0.487125    -0.135275
      88     O        2         3.181688     3.306336    -0.488025    -0.124648
      89     O        2         3.175595     3.311524    -0.487119    -0.135929
      90     O        2         3.175506     3.310920    -0.486426    -0.135414
      91     O        2         3.115555     3.369297    -0.484852    -0.253742
      92     O        2         3.114982     3.370255    -0.485237    -0.255273
      93     Ce       1         5.281684     5.742749     0.975567    -0.461064
      94     Ce       1         5.754222     5.268916     0.976862     0.485306
      95     Ce       1         5.745713     5.276941     0.977346     0.468771
      96     Ce       1         5.859424     5.197743     0.942833     0.661680
      97     O        2         3.114567     3.365755    -0.480322    -0.251188
      98     O        2         3.104770     3.375924    -0.480695    -0.271154
      99     O        2         3.165798     3.344824    -0.510622    -0.179026
     100     O        2         3.089014     3.385627    -0.474641    -0.296613
     101     O        2         3.125513     3.363226    -0.488739    -0.237714
     102     O        2         3.116871     3.366280    -0.483150    -0.249409
     103     O        2         3.116532     3.369090    -0.485622    -0.252557
     104     O        2         3.096597     3.378678    -0.475275    -0.282081
     105     Ce       1         5.755300     5.267292     0.977408     0.488008
     106     Ce       1         5.756305     5.267878     0.975817     0.488427
     107     Ce       1         5.755457     5.270264     0.974279     0.485192
     108     Ce       1         5.805241     5.238250     0.956509     0.566991
     109     O        2         3.175937     3.310360    -0.486297    -0.134424
     110     O        2         3.109481     3.372561    -0.482042    -0.263081
     111     O        2         3.175849     3.310310    -0.486159    -0.134462
     112     O        2         3.113708     3.369825    -0.483532    -0.256117
     113     O        2         3.114619     3.370128    -0.484746    -0.255509
     114     O        2         3.175397     3.310952    -0.486349    -0.135555
     115     O        2         3.122114     3.364304    -0.486418    -0.242189
     116     O        2         3.177114     3.310158    -0.487272    -0.133044
     117     Ce       1         5.802249     5.238733     0.959018     0.563517
     118     Ce       1         5.808833     5.234695     0.956472     0.574138
     119     Ce       1         5.749626     5.272839     0.977535     0.476786
     120     Ce       1         5.749872     5.276214     0.973914     0.473658
     121     O        2         3.090848     3.384792    -0.475640    -0.293944
     122     O        2         3.075231     3.395381    -0.470611    -0.320150
     123     O        2         3.116197     3.368520    -0.484717    -0.252323
     124     O        2         3.124687     3.363358    -0.488045    -0.238672
     125     O        2         3.119037     3.367503    -0.486540    -0.248466
     126     O        2         3.122783     3.364510    -0.487293    -0.241727
     127     O        2         3.111241     3.372056    -0.483297    -0.260815
     128     O        2         3.083779     3.390130    -0.473908    -0.306351
     129     Ce       1         5.749278     5.275777     0.974945     0.473502
     130     Ce       1         5.751896     5.273886     0.974218     0.478010
     131     Ce       1         5.753221     5.272292     0.974487     0.480930
     132     Ce       1         5.852369     5.204864     0.942768     0.647505
     133     O        2         3.121371     3.365385    -0.486756    -0.244013
     134     O        2         3.120935     3.365426    -0.486360    -0.244491
     135     O        2         3.118674     3.367509    -0.486184    -0.248835
     136     O        2         3.085053     3.388967    -0.474019    -0.303914
     137     O        2         3.114103     3.370033    -0.484136    -0.255930
     138     O        2         3.083538     3.389523    -0.473061    -0.305985
     139     O        2         3.113234     3.371419    -0.484653    -0.258184
     140     O        2         3.114268     3.369180    -0.483448    -0.254911
     141     Ce       1         5.754924     5.269727     0.975349     0.485196
     142     Ce       1         5.861142     5.196531     0.942327     0.664611
     143     Ce       1         5.851576     5.204304     0.944120     0.647272
     144     Ce       1         5.754839     5.267107     0.978054     0.487732
     145     O        2         3.175092     3.309820    -0.484912    -0.134728
     146     O        2         3.171549     3.313498    -0.485047    -0.141949
     147     O        2         3.056307     3.406622    -0.462928    -0.350315
     148     O        2         3.106480     3.375081    -0.481561    -0.268602
     149     O        2         3.089451     3.386343    -0.475794    -0.296892
     150     O        2         3.116550     3.369671    -0.486221    -0.253121
     151     O        2         3.184256     3.301253    -0.485509    -0.116997
     152     O        2         3.164261     3.321216    -0.485477    -0.156955
     153     Ce       1         5.851261     5.205356     0.943383     0.645905
     154     Ce       1         5.804743     5.233474     0.961783     0.571269
     155     Ce       1         5.753715     5.269649     0.976635     0.484066
     156     Ce       1         5.791426     5.243878     0.964697     0.547548
     157     O        2         3.116159     3.368675    -0.484834    -0.252516
     158     O        2         3.175433     3.311505    -0.486939    -0.136072
     159     O        2         3.119439     3.366321    -0.485759    -0.246882
     160     O        2         3.179727     3.307716    -0.487443    -0.127989
     161     O        2         3.184600     3.304439    -0.489039    -0.119839
     162     O        2         3.117883     3.367769    -0.485651    -0.249886
     163     O        2         3.174768     3.312219    -0.486987    -0.137451
     164     O        2         3.112692     3.371522    -0.484214    -0.258830
     165     Ce       1         5.749685     5.273524     0.976791     0.476161
     166     Ce       1         5.283709     5.740672     0.975619    -0.456963
     167     Ce       1         5.753024     5.273706     0.973269     0.479318
     168     Ce       1         5.809040     5.232281     0.958679     0.576760
     169     O        2         3.117235     3.363756    -0.480992    -0.246521
     170     O        2         3.159462     3.348701    -0.508162    -0.189239
     171     O        2         3.115879     3.368699    -0.484578    -0.252820
     172     O        2         3.118818     3.366198    -0.485016    -0.247379
     173     O        2         3.127436     3.362235    -0.489671    -0.234799
     174     O        2         3.127955     3.361498    -0.489453    -0.233544
     175     O        2         3.117877     3.364549    -0.482426    -0.246672
     176     O        2         3.077377     3.391080    -0.468457    -0.313704
     177     Ce       1         5.747835     5.276924     0.975241     0.470910
     178     Ce       1         5.748952     5.273556     0.977492     0.475396
     179     Ce       1         5.746274     5.276103     0.977623     0.470170
     180     Ce       1         5.969912     5.162860     0.867228     0.807052
     181     O        2         3.144010     3.344998    -0.489008    -0.200988
     182     O        2         3.174757     3.311827    -0.486584    -0.137069
     183     O        2         3.113843     3.369583    -0.483426    -0.255740
     184     O        2         3.185803     3.304040    -0.489844    -0.118237
     185     O        2         3.176667     3.310057    -0.486724    -0.133391
     186     O        2         3.114036     3.369227    -0.483262    -0.255191
     187     O        2         3.171655     3.313158    -0.484813    -0.141502
     188     O        2         3.105753     3.374483    -0.480236    -0.268730
     189     Ce       1         5.764723     5.262271     0.973006     0.502452
     190     Ce       1         5.284902     5.739395     0.975703    -0.454494
     191     Ce       1         5.749281     5.272927     0.977792     0.476354
     192     Ce       1         5.756166     5.270341     0.973492     0.485825
     193     O        2         3.244892     3.244966    -0.489858    -0.000074
     194     O        2         3.184381     3.304060    -0.488441    -0.119679
     195     O        2         3.178252     3.309656    -0.487908    -0.131403
     196     O        2         3.123362     3.363202    -0.486564    -0.239841
     197     O        2         3.128822     3.359971    -0.488793    -0.231150
     198     O        2         3.183422     3.305257    -0.488679    -0.121835
     199     O        2         3.187024     3.303522    -0.490546    -0.116498
     200     O        2         3.238909     3.249305    -0.488214    -0.010396
     201     Ce       1         5.746249     5.276611     0.977140     0.469639
     202     Ce       1         5.748998     5.274431     0.976571     0.474566
     203     Ce       1         5.743777     5.279432     0.976790     0.464345
     204     Ce       1         5.744679     5.277580     0.977741     0.467099
     205     O        2         3.121961     3.364405    -0.486366    -0.242444
     206     O        2         3.117426     3.367901    -0.485327    -0.250474
     207     O        2         3.173508     3.313865    -0.487372    -0.140357
     208     O        2         3.186502     3.303166    -0.489667    -0.116664
     209     O        2         3.173321     3.311933    -0.485254    -0.138612
     210     O        2         3.178986     3.308170    -0.487156    -0.129184
     211     O        2         3.122662     3.363889    -0.486552    -0.241227
     212     O        2         3.081866     3.387896    -0.469763    -0.306030
     213     Ce       1         5.284935     5.739789     0.975276    -0.454853
     214     Ce       1         5.751681     5.273047     0.975271     0.478634
     215     Ce       1         5.741349     5.280879     0.977772     0.460469
     216     Ce       1         5.768461     5.260479     0.971060     0.507982
     217     O        2         3.118861     3.366236    -0.485097    -0.247375
     218     O        2         3.108434     3.373209    -0.481643    -0.264775
     219     O        2         3.114891     3.369173    -0.484064    -0.254282
     220     O        2         3.116218     3.368168    -0.484386    -0.251951
     221     O        2         3.127783     3.362427    -0.490211    -0.234644
     222     O        2         3.122474     3.364756    -0.487230    -0.242282
     223     O        2         3.114657     3.369897    -0.484554    -0.255239
     224     O        2         3.123531     3.363760    -0.487291    -0.240229
     225     Ce       1         5.762079     5.262755     0.975166     0.499324
     226     Ce       1         5.752349     5.274404     0.973247     0.477945
     227     Ce       1         5.746286     5.277434     0.976280     0.468852
     228     Ce       1         5.738441     5.283893     0.977666     0.454547
     229     O        2         3.119345     3.367138    -0.486484    -0.247793
     230     O        2         3.121885     3.365030    -0.486915    -0.243145
     231     O        2         3.116074     3.368936    -0.485010    -0.252862
     232     O        2         3.113706     3.370984    -0.484690    -0.257278
     233     O        2         3.118560     3.366532    -0.485092    -0.247972
     234     O        2         3.098478     3.380112    -0.478590    -0.281634
     235     O        2         3.087196     3.387270    -0.474466    -0.300074
     236     O        2         3.127352     3.361101    -0.488453    -0.233749
     237     Ce       1         5.753571     5.269710     0.976719     0.483861
     238     Ce       1         5.789962     5.247689     0.962349     0.542273
     239     Ce       1         5.752410     5.274621     0.972969     0.477788
     240     Ce       1         5.767947     5.262549     0.969504     0.505398
     241     O        2         3.121598     3.365806    -0.487404    -0.244208
     242     O        2         3.109836     3.372249    -0.482085    -0.262412
     243     O        2         3.181725     3.306302    -0.488027    -0.124576
     244     O        2         3.164948     3.320043    -0.484992    -0.155095
     245     O        2         3.179477     3.307055    -0.486532    -0.127579
     246     O        2         3.147071     3.331017    -0.478088    -0.183946
     247     O        2         3.118699     3.367363    -0.486062    -0.248664
     248     O        2         3.120520     3.365417    -0.485937    -0.244897
     249     Ce       1         5.282667     5.742015     0.975319    -0.459348
     250     Ce       1         5.797117     5.242802     0.960080     0.554315
     251     Ce       1         5.748806     5.275175     0.976019     0.473631
     252     Ce       1         5.779035     5.251422     0.969542     0.527613
     253     O        2         3.100648     3.378691    -0.479339    -0.278043
     254     O        2         3.116455     3.369030    -0.485485    -0.252575
     255     O        2         3.095410     3.381871    -0.477281    -0.286462
     256     O        2         3.120423     3.366423    -0.486846    -0.246001
     257     O        2         3.181776     3.305346    -0.487123    -0.123570
     258     O        2         3.098302     3.380036    -0.478338    -0.281734
     259     O        2         3.087441     3.387299    -0.474740    -0.299859
     260     O        2         3.127179     3.363090    -0.490269    -0.235912
     261     Ce       1         5.752213     5.271719     0.976068     0.480494
     262     Ce       1         5.749256     5.273282     0.977462     0.475975
     263     Ce       1         5.838889     5.214824     0.946287     0.624064
     264     Ce       1         5.840902     5.210970     0.948128     0.629932
     265     O        2         3.117785     3.367605    -0.485391    -0.249820
     266     O        2         3.122828     3.364137    -0.486965    -0.241308
     267     O        2         3.130537     3.358876    -0.489413    -0.228339
     268     O        2         3.177586     3.309542    -0.487129    -0.131956
     269     O        2         3.114437     3.369708    -0.484145    -0.255271
     270     O        2         3.108546     3.373441    -0.481987    -0.264896
     271     O        2         3.091428     3.384275    -0.475704    -0.292847
     272     O        2         3.120102     3.365800    -0.485902    -0.245698
     273     Ce       1         5.749162     5.274607     0.976231     0.474555
     274     Ce       1         5.753250     5.273749     0.973001     0.479501
     275     Ce       1         5.831760     5.215608     0.952631     0.616152
     276     Ce       1         5.755765     5.267828     0.976407     0.487938
     277     O        2         3.116091     3.368323    -0.484414    -0.252232
     278     O        2         3.085815     3.388264    -0.474079    -0.302449
     279     O        2         3.114980     3.369061    -0.484041    -0.254081
     280     O        2         3.125722     3.362579    -0.488301    -0.236857
     281     O        2         3.122055     3.364589    -0.486644    -0.242535
     282     O        2         3.119626     3.366391    -0.486017    -0.246765
     283     O        2         3.120211     3.366110    -0.486321    -0.245899
     284     O        2         3.124604     3.363737    -0.488341    -0.239134
     285     Ce       1         5.758074     5.263075     0.978852     0.494999
     286     Ce       1         5.749224     5.274027     0.976749     0.475197
     287     Ce       1         5.746522     5.278026     0.975452     0.468496
     288     Ce       1         5.764487     5.264900     0.970613     0.499586
     289     O        2         3.126031     3.362324    -0.488355    -0.236293
     290     O        2         3.123843     3.363090    -0.486932    -0.239247
     291     O        2         3.176881     3.310160    -0.487040    -0.133279
     292     O        2         3.095808     3.381043    -0.476851    -0.285234
     293     O        2         3.122971     3.364572    -0.487542    -0.241601
     294     O        2         3.124381     3.363147    -0.487528    -0.238766
     295     O        2         3.114129     3.369821    -0.483949    -0.255692
     296     O        2         3.125591     3.362080    -0.487672    -0.236489
     297     Ce       1         5.744465     5.281245     0.974290     0.463220
     298     Ce       1         5.754279     5.267930     0.977791     0.486348
     299     Ce       1         5.749897     5.275410     0.974693     0.474488
     300     Ce       1         5.824797     5.222273     0.952931     0.602524
     301     O        2         3.097656     3.380768    -0.478424    -0.283112
     302     O        2         3.114214     3.369065    -0.483279    -0.254851
     303     O        2         3.085318     3.388332    -0.473650    -0.303015
     304     O        2         3.114301     3.369401    -0.483701    -0.255100
     305     O        2         3.121432     3.365742    -0.487173    -0.244310
     306     O        2         3.163804     3.321022    -0.484826    -0.157218
     307     O        2         3.129842     3.359718    -0.489561    -0.229876
     308     O        2         3.118904     3.367140    -0.486044    -0.248235
     309     Ce       1         5.822133     5.224867     0.953000     0.597266
     310     Ce       1         5.763578     5.260978     0.975444     0.502599
     311     Ce       1         5.747332     5.277659     0.975009     0.469672
     312     Ce       1         5.751216     5.273863     0.974921     0.477353
     313     O        2         3.188330     3.301747    -0.490077    -0.113418
     314     O        2         3.185925     3.303956    -0.489881    -0.118031
     315     O        2         3.120587     3.365964    -0.486551    -0.245376
     316     O        2         3.115072     3.369436    -0.484508    -0.254364
     317     O        2         3.109576     3.372791    -0.482368    -0.263215
     318     O        2         3.109661     3.372964    -0.482625    -0.263302
     319     O        2         3.173694     3.312109    -0.485804    -0.138415
     320     O        2         3.171599     3.313949    -0.485548    -0.142350
     321     Ce       1         5.814838     5.225765     0.959397     0.589073
     322     Ce       1         5.748781     5.276603     0.974616     0.472178
     323     Ce       1         5.754145     5.268260     0.977595     0.485885
 # Total charge and spin     1294.000000  1292.000000     0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.666   6.098            0.568     -0.764
      2       O      2       6.000    2.760   2.868           -0.109      0.372
      3       O      2       6.000    2.674   2.940           -0.266      0.386
      4       O      2       6.000    2.771   2.860           -0.089      0.369
      5       O      2       6.000    2.711   2.917           -0.206      0.372
      6       O      2       6.000    2.703   2.923           -0.220      0.374
      7       O      2       6.000    2.759   2.869           -0.110      0.372
      8       O      2       6.000    2.712   2.917           -0.205      0.372
      9       O      2       6.000    2.753   2.875           -0.122      0.372
     10       Ce     1      12.000    6.577   6.166            0.411     -0.743
     11       Ce     1      12.000    6.684   6.085            0.599     -0.770
     12       Ce     1      12.000    6.581   6.163            0.418     -0.743
     13       Ce     1      12.000    6.647   6.113            0.533     -0.760
     14       O      2       6.000    2.708   2.919           -0.210      0.373
     15       O      2       6.000    2.702   2.922           -0.220      0.376
     16       O      2       6.000    2.701   2.925           -0.224      0.374
     17       O      2       6.000    2.704   2.923           -0.219      0.373
     18       O      2       6.000    2.676   2.941           -0.265      0.384
     19       O      2       6.000    2.708   2.919           -0.211      0.373
     20       O      2       6.000    2.709   2.919           -0.210      0.372
     21       O      2       6.000    2.710   2.918           -0.208      0.372
     22       Ce     1      12.000    6.657   6.106            0.552     -0.763
     23       Ce     1      12.000    6.631   6.127            0.505     -0.758
     24       Ce     1      12.000    6.589   6.158            0.431     -0.747
     25       Ce     1      12.000    6.666   6.099            0.567     -0.765
     26       O      2       6.000    2.763   2.866           -0.103      0.371
     27       O      2       6.000    2.807   2.819           -0.012      0.374
     28       O      2       6.000    2.700   2.923           -0.223      0.377
     29       O      2       6.000    2.749   2.875           -0.126      0.376
     30       O      2       6.000    2.757   2.870           -0.113      0.373
     31       O      2       6.000    2.710   2.918           -0.209      0.372
     32       O      2       6.000    2.809   2.819           -0.010      0.372
     33       O      2       6.000    2.732   2.888           -0.156      0.380
     34       Ce     1      12.000    6.577   6.168            0.409     -0.745
     35       Ce     1      12.000    6.125   6.621           -0.496     -0.746
     36       Ce     1      12.000    6.579   6.165            0.414     -0.744
     37       Ce     1      12.000    6.578   6.166            0.413     -0.744
     38       O      2       6.000    2.711   2.915           -0.204      0.374
     39       O      2       6.000    2.757   2.870           -0.114      0.373
     40       O      2       6.000    2.764   2.864           -0.100      0.372
     41       O      2       6.000    2.753   2.883           -0.130      0.364
     42       O      2       6.000    2.764   2.865           -0.102      0.371
     43       O      2       6.000    2.726   2.893           -0.167      0.381
     44       O      2       6.000    2.700   2.925           -0.225      0.374
     45       O      2       6.000    2.706   2.921           -0.216      0.373
     46       Ce     1      12.000    6.131   6.616           -0.485     -0.747
     47       Ce     1      12.000    6.583   6.164            0.419     -0.747
     48       Ce     1      12.000    6.757   5.873            0.884     -0.630
     49       Ce     1      12.000    6.589   6.158            0.432     -0.747
     50       O      2       6.000    2.708   2.920           -0.212      0.373
     51       O      2       6.000    2.704   2.923           -0.219      0.373
     52       O      2       6.000    2.705   2.923           -0.218      0.372
     53       O      2       6.000    2.704   2.920           -0.216      0.376
     54       O      2       6.000    2.689   2.930           -0.242      0.381
     55       O      2       6.000    2.708   2.919           -0.211      0.374
     56       O      2       6.000    2.755   2.871           -0.116      0.374
     57       O      2       6.000    2.704   2.922           -0.218      0.374
     58       Ce     1      12.000    6.577   6.166            0.410     -0.743
     59       Ce     1      12.000    6.581   6.163            0.418     -0.744
     60       Ce     1      12.000    6.577   6.167            0.410     -0.744
     61       Ce     1      12.000    6.586   6.160            0.426     -0.745
     62       O      2       6.000    2.727   2.892           -0.165      0.382
     63       O      2       6.000    2.751   2.899           -0.148      0.351
     64       O      2       6.000    2.794   2.856           -0.062      0.350
     65       O      2       6.000    2.733   2.910           -0.178      0.357
     66       O      2       6.000    2.750   2.878           -0.129      0.372
     67       O      2       6.000    2.677   2.943           -0.266      0.380
     68       O      2       6.000    2.766   2.865           -0.099      0.370
     69       Ce     1      12.000    6.737   5.887            0.851     -0.624
     70       Ce     1      12.000    6.730   5.891            0.838     -0.621
     71       Ce     1      12.000    6.674   6.096            0.578     -0.771
     72       Ce     1      12.000    6.574   6.173            0.401     -0.747
     73       O      2       6.000    2.713   2.915           -0.202      0.372
     74       O      2       6.000    2.742   2.880           -0.138      0.377
     75       O      2       6.000    2.706   2.918           -0.212      0.376
     76       O      2       6.000    2.741   2.883           -0.142      0.376
     77       O      2       6.000    2.758   2.870           -0.112      0.372
     78       O      2       6.000    2.695   2.928           -0.233      0.377
     79       O      2       6.000    2.762   2.867           -0.105      0.371
     80       O      2       6.000    2.761   2.867           -0.106      0.372
     81       Ce     1      12.000    6.595   6.152            0.442     -0.747
     82       Ce     1      12.000    6.126   6.616           -0.490     -0.742
     83       Ce     1      12.000    6.603   6.152            0.451     -0.754
     84       Ce     1      12.000    6.125   6.616           -0.491     -0.741
     85       O      2       6.000    2.757   2.870           -0.113      0.373
     86       O      2       6.000    2.671   2.943           -0.271      0.386
     87       O      2       6.000    2.755   2.871           -0.116      0.373
     88       O      2       6.000    2.760   2.867           -0.107      0.372
     89       O      2       6.000    2.756   2.872           -0.117      0.372
     90       O      2       6.000    2.755   2.871           -0.116      0.374
     91       O      2       6.000    2.705   2.921           -0.216      0.373
     92       O      2       6.000    2.705   2.923           -0.218      0.373
     93       Ce     1      12.000    6.129   6.614           -0.485     -0.743
     94       Ce     1      12.000    6.580   6.165            0.415     -0.745
     95       Ce     1      12.000    6.581   6.163            0.419     -0.744
     96       Ce     1      12.000    6.675   6.093            0.583     -0.768
     97       O      2       6.000    2.707   2.919           -0.213      0.374
     98       O      2       6.000    2.696   2.927           -0.231      0.377
     99       O      2       6.000    2.746   2.901           -0.155      0.353
    100       O      2       6.000    2.683   2.934           -0.251      0.383
    101       O      2       6.000    2.714   2.916           -0.202      0.371
    102       O      2       6.000    2.707   2.921           -0.214      0.371
    103       O      2       6.000    2.706   2.922           -0.216      0.372
    104       O      2       6.000    2.691   2.931           -0.240      0.377
    105       Ce     1      12.000    6.580   6.167            0.413     -0.747
    106       Ce     1      12.000    6.581   6.164            0.418     -0.745
    107       Ce     1      12.000    6.579   6.164            0.415     -0.744
    108       Ce     1      12.000    6.631   6.124            0.507     -0.755
    109       O      2       6.000    2.756   2.871           -0.115      0.373
    110       O      2       6.000    2.701   2.923           -0.222      0.375
    111       O      2       6.000    2.757   2.870           -0.113      0.372
    112       O      2       6.000    2.705   2.922           -0.217      0.374
    113       O      2       6.000    2.705   2.923           -0.218      0.373
    114       O      2       6.000    2.756   2.871           -0.116      0.373
    115       O      2       6.000    2.710   2.917           -0.207      0.373
    116       O      2       6.000    2.756   2.870           -0.114      0.374
    117       Ce     1      12.000    6.626   6.130            0.495     -0.756
    118       Ce     1      12.000    6.629   6.127            0.502     -0.756
    119       Ce     1      12.000    6.577   6.167            0.409     -0.744
    120       Ce     1      12.000    6.585   6.160            0.425     -0.745
    121       O      2       6.000    2.685   2.933           -0.249      0.382
    122       O      2       6.000    2.672   2.943           -0.271      0.385
    123       O      2       6.000    2.706   2.921           -0.215      0.374
    124       O      2       6.000    2.713   2.917           -0.204      0.371
    125       O      2       6.000    2.708   2.920           -0.212      0.372
    126       O      2       6.000    2.710   2.917           -0.207      0.373
    127       O      2       6.000    2.701   2.924           -0.223      0.375
    128       O      2       6.000    2.680   2.939           -0.259      0.381
    129       Ce     1      12.000    6.572   6.172            0.400     -0.743
    130       Ce     1      12.000    6.572   6.171            0.401     -0.743
    131       Ce     1      12.000    6.579   6.166            0.413     -0.744
    132       Ce     1      12.000    6.672   6.094            0.578     -0.767
    133       O      2       6.000    2.711   2.919           -0.208      0.370
    134       O      2       6.000    2.710   2.918           -0.209      0.372
    135       O      2       6.000    2.706   2.919           -0.213      0.374
    136       O      2       6.000    2.681   2.938           -0.257      0.382
    137       O      2       6.000    2.704   2.922           -0.218      0.374
    138       O      2       6.000    2.678   2.937           -0.259      0.384
    139       O      2       6.000    2.704   2.924           -0.220      0.371
    140       O      2       6.000    2.705   2.920           -0.215      0.375
    141       Ce     1      12.000    6.575   6.168            0.407     -0.743
    142       Ce     1      12.000    6.677   6.091            0.586     -0.769
    143       Ce     1      12.000    6.665   6.101            0.564     -0.766
    144       Ce     1      12.000    6.587   6.161            0.426     -0.749
    145       O      2       6.000    2.755   2.871           -0.116      0.374
    146       O      2       6.000    2.752   2.873           -0.122      0.375
    147       O      2       6.000    2.657   2.952           -0.295      0.391
    148       O      2       6.000    2.699   2.926           -0.227      0.375
    149       O      2       6.000    2.685   2.935           -0.250      0.380
    150       O      2       6.000    2.708   2.922           -0.214      0.371
    151       O      2       6.000    2.765   2.866           -0.101      0.369
    152       O      2       6.000    2.746   2.880           -0.135      0.374
    153       Ce     1      12.000    6.665   6.101            0.564     -0.766
    154       Ce     1      12.000    6.629   6.127            0.501     -0.756
    155       Ce     1      12.000    6.583   6.166            0.417     -0.749
    156       Ce     1      12.000    6.615   6.139            0.476     -0.754
    157       O      2       6.000    2.706   2.920           -0.214      0.374
    158       O      2       6.000    2.755   2.871           -0.117      0.374
    159       O      2       6.000    2.707   2.918           -0.211      0.374
    160       O      2       6.000    2.759   2.869           -0.110      0.372
    161       O      2       6.000    2.764   2.865           -0.102      0.371
    162       O      2       6.000    2.707   2.920           -0.213      0.373
    163       O      2       6.000    2.755   2.872           -0.118      0.373
    164       O      2       6.000    2.703   2.922           -0.219      0.375
    165       Ce     1      12.000    6.576   6.167            0.409     -0.744
    166       Ce     1      12.000    6.131   6.612           -0.481     -0.743
    167       Ce     1      12.000    6.579   6.164            0.415     -0.742
    168       Ce     1      12.000    6.629   6.127            0.502     -0.757
    169       O      2       6.000    2.707   2.918           -0.211      0.375
    170       O      2       6.000    2.741   2.904           -0.163      0.356
    171       O      2       6.000    2.705   2.921           -0.216      0.373
    172       O      2       6.000    2.707   2.918           -0.212      0.375
    173       O      2       6.000    2.714   2.915           -0.200      0.371
    174       O      2       6.000    2.716   2.915           -0.199      0.369
    175       O      2       6.000    2.708   2.920           -0.211      0.372
    176       O      2       6.000    2.676   2.941           -0.265      0.383
    177       Ce     1      12.000    6.570   6.173            0.397     -0.743
    178       Ce     1      12.000    6.578   6.168            0.410     -0.746
    179       Ce     1      12.000    6.574   6.169            0.405     -0.743
    180       Ce     1      12.000    6.679   5.919            0.760     -0.598
    181       O      2       6.000    2.730   2.902           -0.171      0.368
    182       O      2       6.000    2.754   2.872           -0.117      0.374
    183       O      2       6.000    2.704   2.922           -0.218      0.375
    184       O      2       6.000    2.766   2.865           -0.099      0.369
    185       O      2       6.000    2.756   2.870           -0.114      0.374
    186       O      2       6.000    2.703   2.921           -0.218      0.376
    187       O      2       6.000    2.752   2.873           -0.121      0.375
    188       O      2       6.000    2.698   2.924           -0.227      0.378
    189       Ce     1      12.000    6.592   6.156            0.435     -0.748
    190       Ce     1      12.000    6.127   6.615           -0.488     -0.742
    191       Ce     1      12.000    6.580   6.163            0.418     -0.743
    192       Ce     1      12.000    6.590   6.155            0.435     -0.746
    193       O      2       6.000    2.815   2.815            0.000      0.370
    194       O      2       6.000    2.764   2.866           -0.102      0.370
    195       O      2       6.000    2.758   2.870           -0.112      0.373
    196       O      2       6.000    2.711   2.916           -0.205      0.374
    197       O      2       6.000    2.716   2.913           -0.196      0.371
    198       O      2       6.000    2.763   2.867           -0.104      0.371
    199       O      2       6.000    2.765   2.865           -0.099      0.370
    200       O      2       6.000    2.809   2.818           -0.009      0.373
    201       Ce     1      12.000    6.574   6.169            0.405     -0.742
    202       Ce     1      12.000    6.576   6.168            0.408     -0.743
    203       Ce     1      12.000    6.580   6.164            0.416     -0.743
    204       Ce     1      12.000    6.577   6.169            0.408     -0.746
    205       O      2       6.000    2.709   2.917           -0.208      0.374
    206       O      2       6.000    2.706   2.920           -0.214      0.374
    207       O      2       6.000    2.753   2.874           -0.121      0.373
    208       O      2       6.000    2.765   2.865           -0.100      0.371
    209       O      2       6.000    2.754   2.872           -0.118      0.374
    210       O      2       6.000    2.758   2.869           -0.110      0.373
    211       O      2       6.000    2.711   2.917           -0.206      0.372
    212       O      2       6.000    2.678   2.937           -0.259      0.384
    213       Ce     1      12.000    6.127   6.615           -0.488     -0.743
    214       Ce     1      12.000    6.578   6.166            0.412     -0.744
    215       Ce     1      12.000    6.579   6.165            0.414     -0.744
    216       Ce     1      12.000    6.598   6.150            0.449     -0.748
    217       O      2       6.000    2.708   2.919           -0.211      0.374
    218       O      2       6.000    2.699   2.925           -0.226      0.376
    219       O      2       6.000    2.704   2.921           -0.217      0.374
    220       O      2       6.000    2.704   2.920           -0.216      0.376
    221       O      2       6.000    2.715   2.915           -0.200      0.370
    222       O      2       6.000    2.711   2.917           -0.206      0.371
    223       O      2       6.000    2.705   2.921           -0.216      0.374
    224       O      2       6.000    2.711   2.916           -0.205      0.372
    225       Ce     1      12.000    6.589   6.159            0.430     -0.748
    226       Ce     1      12.000    6.572   6.171            0.401     -0.743
    227       Ce     1      12.000    6.573   6.170            0.404     -0.743
    228       Ce     1      12.000    6.566   6.175            0.391     -0.741
    229       O      2       6.000    2.707   2.919           -0.212      0.374
    230       O      2       6.000    2.710   2.917           -0.207      0.372
    231       O      2       6.000    2.706   2.921           -0.216      0.373
    232       O      2       6.000    2.702   2.923           -0.220      0.375
    233       O      2       6.000    2.707   2.919           -0.212      0.374
    234       O      2       6.000    2.692   2.929           -0.238      0.379
    235       O      2       6.000    2.683   2.935           -0.252      0.382
    236       O      2       6.000    2.715   2.914           -0.199      0.371
    237       Ce     1      12.000    6.575   6.169            0.407     -0.744
    238       Ce     1      12.000    6.609   6.143            0.466     -0.753
    239       Ce     1      12.000    6.572   6.170            0.402     -0.742
    240       Ce     1      12.000    6.593   6.155            0.438     -0.747
    241       O      2       6.000    2.710   2.918           -0.208      0.373
    242       O      2       6.000    2.700   2.924           -0.224      0.377
    243       O      2       6.000    2.761   2.868           -0.107      0.371
    244       O      2       6.000    2.746   2.879           -0.133      0.375
    245       O      2       6.000    2.760   2.867           -0.107      0.372
    246       O      2       6.000    2.733   2.887           -0.155      0.380
    247       O      2       6.000    2.707   2.920           -0.213      0.374
    248       O      2       6.000    2.709   2.917           -0.208      0.373
    249       Ce     1      12.000    6.128   6.615           -0.487     -0.742
    250       Ce     1      12.000    6.621   6.134            0.487     -0.755
    251       Ce     1      12.000    6.575   6.169            0.406     -0.744
    252       Ce     1      12.000    6.600   6.151            0.449     -0.752
    253       O      2       6.000    2.693   2.930           -0.237      0.377
    254       O      2       6.000    2.707   2.922           -0.215      0.371
    255       O      2       6.000    2.689   2.931           -0.242      0.380
    256       O      2       6.000    2.709   2.919           -0.210      0.372
    257       O      2       6.000    2.761   2.867           -0.106      0.372
    258       O      2       6.000    2.691   2.929           -0.239      0.380
    259       O      2       6.000    2.682   2.936           -0.254      0.381
    260       O      2       6.000    2.716   2.918           -0.201      0.366
    261       Ce     1      12.000    6.578   6.166            0.412     -0.743
    262       Ce     1      12.000    6.577   6.168            0.409     -0.745
    263       Ce     1      12.000    6.653   6.108            0.545     -0.762
    264       Ce     1      12.000    6.657   6.107            0.550     -0.764
    265       O      2       6.000    2.708   2.921           -0.213      0.371
    266       O      2       6.000    2.710   2.917           -0.207      0.374
    267       O      2       6.000    2.719   2.912           -0.193      0.369
    268       O      2       6.000    2.757   2.871           -0.113      0.372
    269       O      2       6.000    2.704   2.922           -0.218      0.374
    270       O      2       6.000    2.699   2.925           -0.226      0.376
    271       O      2       6.000    2.686   2.933           -0.247      0.381
    272       O      2       6.000    2.708   2.918           -0.210      0.373
    273       Ce     1      12.000    6.576   6.168            0.408     -0.744
    274       Ce     1      12.000    6.576   6.166            0.410     -0.742
    275       Ce     1      12.000    6.654   6.110            0.544     -0.763
    276       Ce     1      12.000    6.578   6.167            0.412     -0.745
    277       O      2       6.000    2.707   2.920           -0.213      0.374
    278       O      2       6.000    2.680   2.936           -0.256      0.384
    279       O      2       6.000    2.705   2.921           -0.217      0.374
    280       O      2       6.000    2.714   2.916           -0.203      0.370
    281       O      2       6.000    2.710   2.917           -0.207      0.372
    282       O      2       6.000    2.708   2.919           -0.211      0.373
    283       O      2       6.000    2.708   2.918           -0.211      0.374
    284       O      2       6.000    2.714   2.917           -0.202      0.369
    285       Ce     1      12.000    6.588   6.162            0.425     -0.750
    286       Ce     1      12.000    6.575   6.168            0.407     -0.743
    287       Ce     1      12.000    6.570   6.173            0.397     -0.743
    288       Ce     1      12.000    6.587   6.158            0.429     -0.745
    289       O      2       6.000    2.714   2.915           -0.201      0.371
    290       O      2       6.000    2.711   2.916           -0.204      0.373
    291       O      2       6.000    2.756   2.870           -0.114      0.374
    292       O      2       6.000    2.689   2.930           -0.241      0.381
    293       O      2       6.000    2.711   2.917           -0.207      0.372
    294       O      2       6.000    2.711   2.916           -0.204      0.373
    295       O      2       6.000    2.703   2.921           -0.218      0.376
    296       O      2       6.000    2.714   2.915           -0.201      0.371
    297       Ce     1      12.000    6.575   6.168            0.407     -0.742
    298       Ce     1      12.000    6.578   6.167            0.411     -0.744
    299       Ce     1      12.000    6.576   6.167            0.409     -0.743
    300       Ce     1      12.000    6.646   6.114            0.532     -0.760
    301       O      2       6.000    2.690   2.930           -0.240      0.380
    302       O      2       6.000    2.704   2.921           -0.217      0.376
    303       O      2       6.000    2.680   2.937           -0.257      0.383
    304       O      2       6.000    2.705   2.922           -0.217      0.373
    305       O      2       6.000    2.711   2.919           -0.208      0.370
    306       O      2       6.000    2.747   2.879           -0.132      0.374
    307       O      2       6.000    2.716   2.913           -0.197      0.371
    308       O      2       6.000    2.706   2.919           -0.213      0.375
    309       Ce     1      12.000    6.643   6.117            0.526     -0.760
    310       Ce     1      12.000    6.587   6.161            0.426     -0.748
    311       Ce     1      12.000    6.574   6.169            0.405     -0.743
    312       Ce     1      12.000    6.583   6.162            0.421     -0.745
    313       O      2       6.000    2.767   2.863           -0.096      0.370
    314       O      2       6.000    2.764   2.865           -0.101      0.371
    315       O      2       6.000    2.708   2.919           -0.210      0.373
    316       O      2       6.000    2.705   2.922           -0.217      0.373
    317       O      2       6.000    2.702   2.924           -0.222      0.374
    318       O      2       6.000    2.700   2.925           -0.224      0.375
    319       O      2       6.000    2.754   2.872           -0.118      0.374
    320       O      2       6.000    2.752   2.874           -0.122      0.375
    321       Ce     1      12.000    6.634   6.125            0.509     -0.759
    322       Ce     1      12.000    6.579   6.165            0.414     -0.744
    323       Ce     1      12.000    6.581   6.164            0.416     -0.745

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7649.339275436212120

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7649.3392754362
  Internal Pressure [bar]    =    124930.2051695882
  Used time                  =               84.988
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4437.672079
 CELL| Vector a [angstrom]:      16.433     0.000     0.000   |a| =    16.433225
 CELL| Vector b [angstrom]:       0.001    16.433     0.000   |b| =    16.432971
 CELL| Vector c [angstrom]:       0.003     0.002    16.433   |c| =    16.432980
 CELL| Angle (b,c), alpha [degree]:                                    89.992515
 CELL| Angle (a,c), beta  [degree]:                                    89.991199
 CELL| Angle (a,b), gamma [degree]:                                    89.996550
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1977924          cutoff [a.u.]          250.00
 count for grid        2:        1196852          cutoff [a.u.]           83.33
 count for grid        3:         942119          cutoff [a.u.]           27.78
 count for grid        4:         600860          cutoff [a.u.]            9.26
 total gridlevel count  :        4717755

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -112     112                Points:         225
 PW_GRID|   Bounds   2           -112     112                Points:         225
 PW_GRID|   Bounds   3           -112     112                Points:         225
 PW_GRID| Volume element (a.u.^3)  0.2629E-02     Volume (a.u.^3)     29946.8960
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           118652.3      118800      118575
 PW_GRID|   G-Rays                                 527.3         528         527
 PW_GRID|   Real Space Points                   118652.3      151875      101250

 PW_GRID| Information for grid number                                          6
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -64      63                Points:         128
 PW_GRID|   Bounds   2            -64      63                Points:         128
 PW_GRID|   Bounds   3            -64      63                Points:         128
 PW_GRID| Volume element (a.u.^3)  0.1428E-01     Volume (a.u.^3)     29946.8960
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            21845.3       21888       21760
 PW_GRID|   G-Rays                                 170.7         171         170
 PW_GRID|   Real Space Points                    21845.3       32768       16384

 PW_GRID| Information for grid number                                          7
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7099E-01     Volume (a.u.^3)     29946.8960
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                          8
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3286         Volume (a.u.^3)     29946.8960
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1           -112     112                Points:         225
 RS_GRID|   Bounds   2           -112     112                Points:         225
 RS_GRID|   Bounds   3           -112     112                Points:         225
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         34
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         34
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         34
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 124.2         125         124
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 124.2         125         124
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 105.5         106         105

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1            -64      63                Points:         128
 RS_GRID|   Bounds   2            -64      63                Points:         128
 RS_GRID|   Bounds   3            -64      63                Points:         128
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         31
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         31
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         31
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  94.0          94          94
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  94.0          94          94
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  83.3          84          83

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   15.9     0.00009286     -7649.6484535631 -7.65E+03
     2 OT DIIS     0.80E-01   27.7     0.00007484     -7649.6601760612 -1.17E-02
     3 OT DIIS     0.80E-01   27.7     0.00004467     -7649.6804698882 -2.03E-02
     4 OT DIIS     0.80E-01   28.0     0.00003174     -7649.6907874991 -1.03E-02
     5 OT DIIS     0.80E-01   27.7     0.00002617     -7649.6988007716 -8.01E-03
     6 OT DIIS     0.80E-01   27.7     0.00002355     -7649.7046700129 -5.87E-03
     7 OT DIIS     0.80E-01   27.7     0.00002167     -7649.7092579534 -4.59E-03
     8 OT DIIS     0.80E-01   28.0     0.00001882     -7649.7167590780 -7.50E-03
     9 OT DIIS     0.80E-01   28.1     0.00001653     -7649.7233761519 -6.62E-03
    10 OT DIIS     0.80E-01   28.2     0.00001598     -7649.7250998808 -1.72E-03
    11 OT DIIS     0.80E-01   27.9     0.00001504     -7649.7287675806 -3.67E-03
    12 OT DIIS     0.80E-01   28.0     0.00001446     -7649.7318360392 -3.07E-03
    13 OT DIIS     0.80E-01   27.9     0.00001414     -7649.7339371659 -2.10E-03
    14 OT DIIS     0.80E-01   28.0     0.00001373     -7649.7369186939 -2.98E-03
    15 OT DIIS     0.80E-01   27.9     0.00001342     -7649.7393587892 -2.44E-03
    16 OT DIIS     0.80E-01   28.0     0.00001305     -7649.7426054726 -3.25E-03
    17 OT DIIS     0.80E-01   28.2     0.00001263     -7649.7461361459 -3.53E-03
    18 OT DIIS     0.80E-01   27.9     0.00001216     -7649.7500541896 -3.92E-03
    19 OT DIIS     0.80E-01   28.3     0.00001197     -7649.7517662546 -1.71E-03
    20 OT DIIS     0.80E-01   27.9     0.00001175     -7649.7539136331 -2.15E-03

  Leaving inner SCF loop after reaching    20 steps.


  Electronic density on regular grids:      -2585.9999999997        0.0000000003
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000013623
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4479.34163548843026
  Hartree energy:                                            6481.25494692990378
  Exchange-correlation energy:                              -1322.58320768745466

  Total energy:                                             -7649.75391363309427

  outer SCF iter =    1 RMS gradient =   0.12E-04 energy =      -7649.7539136331

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   58.3     0.00001155     -7649.7556551210 -1.74E-03
     2 OT DIIS     0.80E-01   27.6     0.00001149     -7649.7558568027 -2.02E-04
     3 OT DIIS     0.80E-01   27.7     0.00001133     -7649.7569456156 -1.09E-03
     4 OT DIIS     0.80E-01   27.7     0.00001114     -7649.7590682844 -2.12E-03
     5 OT DIIS     0.80E-01   27.7     0.00001045     -7649.7646574317 -5.59E-03
     6 OT DIIS     0.80E-01   28.0     0.00000996     -7649.7677124732 -3.06E-03

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000013623
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4481.62966889780910
  Hartree energy:                                            6479.27129229453840
  Exchange-correlation energy:                              -1322.90138530158993

  Total energy:                                             -7649.76771247321631

  outer SCF iter =    2 RMS gradient =   0.10E-04 energy =      -7649.7677124732
  outer SCF loop converged in   2 iterations or   26 steps


  Integrated absolute spin density  :                             124.3260430000
  Ideal and single determinant S**2 :                    2.000000      45.552682

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_1.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_1.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.880135     5.146478     0.973388     0.733657
       2     O        2         3.174000     3.326870    -0.500869    -0.152870
       3     O        2         3.056160     3.427385    -0.483544    -0.371225
       4     O        2         3.189206     3.316921    -0.506127    -0.127715
       5     O        2         3.109254     3.393266    -0.502519    -0.284012
       6     O        2         3.072654     3.416490    -0.489144    -0.343837
       7     O        2         3.177301     3.326783    -0.504084    -0.149483
       8     O        2         3.099129     3.398941    -0.498071    -0.299812
       9     O        2         3.167224     3.336158    -0.503382    -0.168934
      10     Ce       1         5.779360     5.216083     1.004557     0.563278
      11     Ce       1         5.895015     5.133746     0.971240     0.761269
      12     Ce       1         5.774975     5.217634     1.007391     0.557341
      13     Ce       1         5.878598     5.143723     0.977679     0.734875
      14     O        2         3.102574     3.397170    -0.499744    -0.294596
      15     O        2         3.095975     3.402655    -0.498630    -0.306680
      16     O        2         3.094951     3.402516    -0.497467    -0.307565
      17     O        2         3.098686     3.400349    -0.499035    -0.301663
      18     O        2         3.038722     3.438771    -0.477493    -0.400049
      19     O        2         3.106047     3.394613    -0.500660    -0.288565
      20     O        2         3.101908     3.399230    -0.501139    -0.297322
      21     O        2         3.106862     3.395421    -0.502283    -0.288559
      22     Ce       1         5.890759     5.139390     0.969851     0.751370
      23     Ce       1         5.865189     5.155726     0.979085     0.709463
      24     Ce       1         5.814737     5.187766     0.997498     0.626971
      25     Ce       1         5.880416     5.146281     0.973303     0.734135
      26     O        2         3.184170     3.320555    -0.504724    -0.136385
      27     O        2         3.242231     3.261738    -0.503969    -0.019508
      28     O        2         3.093424     3.404063    -0.497487    -0.310639
      29     O        2         3.149660     3.346945    -0.496605    -0.197285
      30     O        2         3.170041     3.334167    -0.504208    -0.164126
      31     O        2         3.104781     3.396612    -0.501393    -0.291832
      32     O        2         3.250448     3.255249    -0.505697    -0.004802
      33     O        2         3.134723     3.358018    -0.492741    -0.223296
      34     Ce       1         5.782544     5.210992     1.006464     0.571551
      35     Ce       1         5.224581     5.763682     1.011737    -0.539102
      36     Ce       1         5.781269     5.214758     1.003973     0.566511
      37     Ce       1         5.781300     5.208024     1.010675     0.573276
      38     O        2         3.117080     3.382792    -0.499872    -0.265712
      39     O        2         3.168658     3.334334    -0.502991    -0.165676
      40     O        2         3.184922     3.317686    -0.502608    -0.132764
      41     O        2         3.173078     3.348581    -0.521659    -0.175503
      42     O        2         3.179281     3.326353    -0.505633    -0.147072
      43     O        2         3.124768     3.360830    -0.485598    -0.236062
      44     O        2         3.092109     3.402152    -0.494261    -0.310044
      45     O        2         3.102049     3.399134    -0.501183    -0.297085
      46     Ce       1         5.236495     5.749082     1.014423    -0.512587
      47     Ce       1         5.782380     5.210819     1.006801     0.571561
      48     Ce       1         6.035430     5.091872     0.872698     0.943558
      49     Ce       1         5.837991     5.174704     0.987305     0.663287
      50     O        2         3.077403     3.413660    -0.491064    -0.336257
      51     O        2         3.096881     3.401058    -0.497939    -0.304177
      52     O        2         3.103357     3.397639    -0.500995    -0.294282
      53     O        2         3.094796     3.402985    -0.497781    -0.308189
      54     O        2         3.079637     3.412694    -0.492330    -0.333057
      55     O        2         3.104252     3.396133    -0.500386    -0.291881
      56     O        2         3.169649     3.333630    -0.503279    -0.163980
      57     O        2         3.094610     3.402402    -0.497012    -0.307792
      58     Ce       1         5.782540     5.212059     1.005401     0.570482
      59     Ce       1         5.778264     5.214200     1.007536     0.564063
      60     Ce       1         5.776576     5.218216     1.005208     0.558360
      61     Ce       1         5.798845     5.197695     1.003461     0.601150
      62     O        2         3.128204     3.362358    -0.490562    -0.234155
      63     O        2         3.163756     3.369555    -0.533311    -0.205800
      64     O        2         3.224522     3.309367    -0.533889    -0.084845
      65     O        2         3.140716     3.384843    -0.525559    -0.244127
      66     O        2         3.168098     3.328945    -0.497044    -0.160847
      67     O        2         3.060652     3.422239    -0.482891    -0.361587
      68     O        2         3.178490     3.321252    -0.499742    -0.142762
      69     Ce       1         6.021800     5.095911     0.882290     0.925889
      70     Ce       1         6.017685     5.098454     0.883861     0.919230
      71     Ce       1         5.883492     5.139996     0.976513     0.743496
      72     Ce       1         5.782610     5.204799     1.012591     0.577811
      73     O        2         3.096786     3.400833    -0.497619    -0.304048
      74     O        2         3.133594     3.357606    -0.491200    -0.224012
      75     O        2         3.100862     3.397954    -0.498816    -0.297092
      76     O        2         3.126066     3.364223    -0.490290    -0.238157
      77     O        2         3.164652     3.336535    -0.501187    -0.171883
      78     O        2         3.086247     3.405407    -0.491653    -0.319160
      79     O        2         3.177760     3.325860    -0.503620    -0.148100
      80     O        2         3.180730     3.325560    -0.506290    -0.144831
      81     Ce       1         5.823784     5.182070     0.994145     0.641714
      82     Ce       1         5.235261     5.754599     1.010140    -0.519339
      83     Ce       1         5.842282     5.167963     0.989756     0.674319
      84     Ce       1         5.225706     5.762157     1.012137    -0.536451
      85     O        2         3.178776     3.324030    -0.502806    -0.145253
      86     O        2         3.039338     3.437029    -0.476367    -0.397690
      87     O        2         3.170204     3.333148    -0.503352    -0.162943
      88     O        2         3.174699     3.329443    -0.504141    -0.154744
      89     O        2         3.170834     3.333168    -0.504003    -0.162334
      90     O        2         3.170177     3.332702    -0.502879    -0.162526
      91     O        2         3.103456     3.397792    -0.501248    -0.294336
      92     O        2         3.105019     3.397494    -0.502513    -0.292475
      93     Ce       1         5.227881     5.762691     1.009428    -0.534809
      94     Ce       1         5.783054     5.209697     1.007250     0.573357
      95     Ce       1         5.773860     5.218029     1.008111     0.555831
      96     Ce       1         5.889209     5.135453     0.975338     0.753756
      97     O        2         3.090908     3.399212    -0.490120    -0.308304
      98     O        2         3.089126     3.406422    -0.495549    -0.317296
      99     O        2         3.159140     3.372233    -0.531373    -0.213093
     100     O        2         3.071950     3.416701    -0.488651    -0.344751
     101     O        2         3.105912     3.396753    -0.502665    -0.290841
     102     O        2         3.104499     3.394428    -0.498928    -0.289929
     103     O        2         3.105700     3.396843    -0.502544    -0.291143
     104     O        2         3.077560     3.410700    -0.488260    -0.333140
     105     Ce       1         5.783849     5.207690     1.008461     0.576159
     106     Ce       1         5.785251     5.208570     1.006179     0.576681
     107     Ce       1         5.785191     5.210201     1.004608     0.574990
     108     Ce       1         5.869531     5.153611     0.976857     0.715920
     109     O        2         3.174289     3.328730    -0.503019    -0.154441
     110     O        2         3.076202     3.414444    -0.490646    -0.338242
     111     O        2         3.150951     3.345391    -0.496342    -0.194440
     112     O        2         3.095931     3.402144    -0.498075    -0.306212
     113     O        2         3.098963     3.401080    -0.500043    -0.302117
     114     O        2         3.173101     3.330181    -0.503282    -0.157080
     115     O        2         3.108180     3.393501    -0.501681    -0.285320
     116     O        2         3.168568     3.335107    -0.503675    -0.166540
     117     Ce       1         5.858365     5.160751     0.980883     0.697614
     118     Ce       1         5.869205     5.155630     0.975165     0.713575
     119     Ce       1         5.778911     5.212300     1.008789     0.566610
     120     Ce       1         5.782413     5.211835     1.005752     0.570579
     121     O        2         3.064910     3.421861    -0.486771    -0.356951
     122     O        2         3.053936     3.429709    -0.483645    -0.375773
     123     O        2         3.103016     3.397853    -0.500869    -0.294837
     124     O        2         3.107279     3.395424    -0.502704    -0.288145
     125     O        2         3.100699     3.400008    -0.500707    -0.299310
     126     O        2         3.107014     3.396298    -0.503311    -0.289284
     127     O        2         3.093781     3.404344    -0.498125    -0.310563
     128     O        2         3.068506     3.420286    -0.488792    -0.351780
     129     Ce       1         5.781436     5.214001     1.004562     0.567435
     130     Ce       1         5.786104     5.210035     1.003861     0.576070
     131     Ce       1         5.785847     5.210285     1.003869     0.575562
     132     Ce       1         5.883718     5.142247     0.974036     0.741471
     133     O        2         3.106483     3.395529    -0.502012    -0.289045
     134     O        2         3.108237     3.394535    -0.502772    -0.286298
     135     O        2         3.102763     3.399445    -0.502208    -0.296683
     136     O        2         3.064818     3.422191    -0.487009    -0.357373
     137     O        2         3.089122     3.406404    -0.495525    -0.317282
     138     O        2         3.058171     3.426159    -0.484329    -0.367988
     139     O        2         3.098544     3.401146    -0.499691    -0.302602
     140     O        2         3.074884     3.414501    -0.489385    -0.339617
     141     Ce       1         5.787806     5.207473     1.004721     0.580333
     142     Ce       1         5.890992     5.136726     0.972282     0.754267
     143     Ce       1         5.890089     5.138474     0.971438     0.751615
     144     Ce       1         5.781876     5.206024     1.012099     0.575852
     145     O        2         3.171191     3.329948    -0.501139    -0.158757
     146     O        2         3.164861     3.337009    -0.501870    -0.172149
     147     O        2         3.034671     3.440911    -0.475582    -0.406239
     148     O        2         3.069294     3.418948    -0.488242    -0.349654
     149     O        2         3.058925     3.425966    -0.484891    -0.367041
     150     O        2         3.085957     3.409671    -0.495628    -0.323714
     151     O        2         3.185721     3.315395    -0.501116    -0.129674
     152     O        2         3.159981     3.342733    -0.502714    -0.182752
     153     Ce       1         5.891177     5.138979     0.969844     0.752198
     154     Ce       1         5.862494     5.153726     0.983781     0.708768
     155     Ce       1         5.784247     5.208067     1.007686     0.576180
     156     Ce       1         5.852778     5.160808     0.986414     0.691970
     157     O        2         3.086750     3.408226    -0.494976    -0.321476
     158     O        2         3.167793     3.335174    -0.502967    -0.167382
     159     O        2         3.100566     3.399135    -0.499701    -0.298568
     160     O        2         3.173098     3.329921    -0.503020    -0.156823
     161     O        2         3.165456     3.335251    -0.500707    -0.169795
     162     O        2         3.103888     3.397468    -0.501356    -0.293580
     163     O        2         3.166869     3.335961    -0.502830    -0.169092
     164     O        2         3.091457     3.406327    -0.497784    -0.314871
     165     Ce       1         5.780295     5.212263     1.007443     0.568032
     166     Ce       1         5.231401     5.758903     1.009697    -0.527502
     167     Ce       1         5.783627     5.211648     1.004725     0.571979
     168     Ce       1         5.851903     5.162096     0.986001     0.689807
     169     O        2         3.106766     3.389024    -0.495790    -0.282259
     170     O        2         3.156553     3.374033    -0.530586    -0.217480
     171     O        2         3.098344     3.400468    -0.498812    -0.302123
     172     O        2         3.098797     3.399385    -0.498182    -0.300588
     173     O        2         3.106865     3.396746    -0.503611    -0.289881
     174     O        2         3.119559     3.388151    -0.507710    -0.268591
     175     O        2         3.103860     3.393669    -0.497529    -0.289810
     176     O        2         3.062391     3.420447    -0.482838    -0.358056
     177     Ce       1         5.784289     5.211976     1.003735     0.572313
     178     Ce       1         5.777242     5.213247     1.009511     0.563995
     179     Ce       1         5.777154     5.215814     1.007032     0.561340
     180     Ce       1         5.975808     5.127158     0.897034     0.848650
     181     O        2         3.135803     3.368886    -0.504690    -0.233083
     182     O        2         3.164315     3.337088    -0.501403    -0.172773
     183     O        2         3.096842     3.401467    -0.498309    -0.304625
     184     O        2         3.156120     3.341781    -0.497900    -0.185661
     185     O        2         3.169998     3.332602    -0.502600    -0.162604
     186     O        2         3.093058     3.403182    -0.496240    -0.310124
     187     O        2         3.160645     3.338293    -0.498938    -0.177647
     188     O        2         3.068243     3.418384    -0.486627    -0.350141
     189     Ce       1         5.842917     5.173303     0.983780     0.669614
     190     Ce       1         5.236381     5.753064     1.010554    -0.516683
     191     Ce       1         5.778485     5.213844     1.007670     0.564641
     192     Ce       1         5.814073     5.189434     0.996493     0.624639
     193     O        2         3.250752     3.254577    -0.505328    -0.003825
     194     O        2         3.180410     3.324217    -0.504626    -0.143807
     195     O        2         3.170356     3.333837    -0.504193    -0.163481
     196     O        2         3.108084     3.393720    -0.501805    -0.285636
     197     O        2         3.105353     3.395322    -0.500674    -0.289969
     198     O        2         3.181894     3.323538    -0.505431    -0.141644
     199     O        2         3.182573     3.324737    -0.507311    -0.142164
     200     O        2         3.243266     3.261111    -0.504377    -0.017846
     201     Ce       1         5.773671     5.217250     1.009078     0.556421
     202     Ce       1         5.775259     5.216745     1.007996     0.558514
     203     Ce       1         5.771465     5.219364     1.009171     0.552101
     204     Ce       1         5.777290     5.211458     1.011252     0.565832
     205     O        2         3.110595     3.392950    -0.503544    -0.282355
     206     O        2         3.103828     3.397793    -0.501621    -0.293965
     207     O        2         3.170330     3.333812    -0.504142    -0.163481
     208     O        2         3.186579     3.320801    -0.507380    -0.134221
     209     O        2         3.159952     3.338774    -0.498726    -0.178821
     210     O        2         3.170495     3.332541    -0.503036    -0.162046
     211     O        2         3.108822     3.393030    -0.501852    -0.284208
     212     O        2         3.065449     3.418089    -0.483538    -0.352639
     213     Ce       1         5.235633     5.752763     1.011604    -0.517130
     214     Ce       1         5.783164     5.209817     1.007019     0.573347
     215     Ce       1         5.767745     5.221605     1.010649     0.546140
     216     Ce       1         5.842489     5.172171     0.985340     0.670319
     217     O        2         3.099822     3.399416    -0.499238    -0.299593
     218     O        2         3.089454     3.406063    -0.495517    -0.316608
     219     O        2         3.095426     3.401937    -0.497363    -0.306511
     220     O        2         3.096529     3.402125    -0.498653    -0.305596
     221     O        2         3.101079     3.400682    -0.501761    -0.299603
     222     O        2         3.103472     3.397223    -0.500695    -0.293751
     223     O        2         3.084231     3.410146    -0.494376    -0.325915
     224     O        2         3.106443     3.395606    -0.502048    -0.289163
     225     Ce       1         5.820160     5.185955     0.993885     0.634205
     226     Ce       1         5.791407     5.207731     1.000863     0.583676
     227     Ce       1         5.780990     5.212630     1.006380     0.568360
     228     Ce       1         5.773207     5.217428     1.009366     0.555779
     229     O        2         3.094901     3.404226    -0.499127    -0.309325
     230     O        2         3.113085     3.392097    -0.505182    -0.279013
     231     O        2         3.095640     3.402925    -0.498566    -0.307285
     232     O        2         3.095119     3.404229    -0.499348    -0.309110
     233     O        2         3.098228     3.400083    -0.498311    -0.301855
     234     O        2         3.064799     3.422021    -0.486820    -0.357222
     235     O        2         3.052374     3.430221    -0.482595    -0.377847
     236     O        2         3.107823     3.394270    -0.502092    -0.286447
     237     Ce       1         5.785438     5.206973     1.007589     0.578465
     238     Ce       1         5.852485     5.166865     0.980650     0.685620
     239     Ce       1         5.788323     5.211066     1.000610     0.577257
     240     Ce       1         5.829968     5.179824     0.990208     0.650144
     241     O        2         3.097836     3.402756    -0.500592    -0.304920
     242     O        2         3.089705     3.406339    -0.496044    -0.316635
     243     O        2         3.175617     3.328889    -0.504506    -0.153272
     244     O        2         3.159485     3.342165    -0.501650    -0.182679
     245     O        2         3.154743     3.342254    -0.496997    -0.187512
     246     O        2         3.136722     3.356229    -0.492951    -0.219507
     247     O        2         3.102168     3.399055    -0.501224    -0.296887
     248     O        2         3.085605     3.408591    -0.494196    -0.322985
     249     Ce       1         5.232517     5.758289     1.009194    -0.525771
     250     Ce       1         5.857253     5.162198     0.980550     0.695055
     251     Ce       1         5.779516     5.212484     1.008001     0.567032
     252     Ce       1         5.841784     5.167502     0.990715     0.674282
     253     O        2         3.082006     3.411158    -0.493164    -0.329151
     254     O        2         3.102415     3.398606    -0.501021    -0.296190
     255     O        2         3.066798     3.420414    -0.487212    -0.353616
     256     O        2         3.105343     3.397037    -0.502380    -0.291694
     257     O        2         3.183109     3.320006    -0.503115    -0.136897
     258     O        2         3.075326     3.415481    -0.490807    -0.340155
     259     O        2         3.065533     3.421836    -0.487369    -0.356303
     260     O        2         3.111480     3.393283    -0.504763    -0.281803
     261     Ce       1         5.784016     5.208821     1.007162     0.575195
     262     Ce       1         5.778486     5.214140     1.007374     0.564345
     263     Ce       1         5.884916     5.144682     0.970401     0.740234
     264     Ce       1         5.875675     5.145294     0.979031     0.730380
     265     O        2         3.102368     3.398141    -0.500509    -0.295773
     266     O        2         3.101054     3.398864    -0.499918    -0.297809
     267     O        2         3.100718     3.398933    -0.499651    -0.298216
     268     O        2         3.171978     3.330638    -0.502616    -0.158660
     269     O        2         3.099433     3.400143    -0.499576    -0.300710
     270     O        2         3.089518     3.406291    -0.495809    -0.316773
     271     O        2         3.068271     3.419341    -0.487612    -0.351070
     272     O        2         3.100707     3.399086    -0.499793    -0.298379
     273     Ce       1         5.781143     5.213393     1.005464     0.567750
     274     Ce       1         5.785931     5.210620     1.003448     0.575311
     275     Ce       1         5.875556     5.146232     0.978212     0.729324
     276     Ce       1         5.803908     5.194247     1.001845     0.609661
     277     O        2         3.077349     3.413665    -0.491014    -0.336317
     278     O        2         3.055372     3.428465    -0.483837    -0.373092
     279     O        2         3.100551     3.398754    -0.499305    -0.298202
     280     O        2         3.109898     3.393184    -0.503082    -0.283285
     281     O        2         3.107993     3.394248    -0.502241    -0.286255
     282     O        2         3.104233     3.397216    -0.501449    -0.292983
     283     O        2         3.103595     3.398665    -0.502261    -0.295070
     284     O        2         3.099282     3.401044    -0.500326    -0.301761
     285     Ce       1         5.784775     5.204388     1.010837     0.580387
     286     Ce       1         5.780767     5.212507     1.006727     0.568260
     287     Ce       1         5.781906     5.212626     1.005468     0.569280
     288     Ce       1         5.829317     5.180396     0.990287     0.648921
     289     O        2         3.102926     3.397790    -0.500716    -0.294864
     290     O        2         3.105202     3.395685    -0.500886    -0.290483
     291     O        2         3.167558     3.334480    -0.502038    -0.166922
     292     O        2         3.075542     3.414786    -0.490328    -0.339245
     293     O        2         3.112161     3.392634    -0.504795    -0.280473
     294     O        2         3.109222     3.394355    -0.503577    -0.285133
     295     O        2         3.091658     3.405041    -0.496699    -0.313383
     296     O        2         3.091783     3.404124    -0.495907    -0.312341
     297     Ce       1         5.778398     5.217947     1.003655     0.560451
     298     Ce       1         5.785014     5.204602     1.010384     0.580412
     299     Ce       1         5.781371     5.213300     1.005329     0.568071
     300     Ce       1         5.877869     5.146665     0.975467     0.731204
     301     O        2         3.067404     3.421043    -0.488448    -0.353639
     302     O        2         3.091668     3.403490    -0.495159    -0.311822
     303     O        2         3.067948     3.419976    -0.487924    -0.352028
     304     O        2         3.094037     3.402629    -0.496666    -0.308593
     305     O        2         3.099251     3.400071    -0.499323    -0.300820
     306     O        2         3.142033     3.355072    -0.497106    -0.213039
     307     O        2         3.117340     3.389085    -0.506425    -0.271745
     308     O        2         3.100938     3.400022    -0.500960    -0.299084
     309     Ce       1         5.867169     5.156121     0.976709     0.711048
     310     Ce       1         5.832540     5.178805     0.988654     0.653735
     311     Ce       1         5.782361     5.212572     1.005067     0.569789
     312     Ce       1         5.825431     5.184133     0.990436     0.641298
     313     O        2         3.167068     3.334134    -0.501202    -0.167066
     314     O        2         3.181737     3.325537    -0.507274    -0.143799
     315     O        2         3.108079     3.395043    -0.503122    -0.286964
     316     O        2         3.099021     3.400134    -0.499155    -0.301113
     317     O        2         3.078168     3.413190    -0.491358    -0.335022
     318     O        2         3.097438     3.401533    -0.498971    -0.304095
     319     O        2         3.168114     3.333266    -0.501379    -0.165152
     320     O        2         3.159369     3.340015    -0.499384    -0.180646
     321     Ce       1         5.870026     5.149143     0.980831     0.720882
     322     Ce       1         5.778749     5.216894     1.004357     0.561855
     323     Ce       1         5.782918     5.209890     1.007191     0.573028
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.697   6.033            0.664     -0.731
      2       O      2       6.000    2.757   2.886           -0.129      0.357
      3       O      2       6.000    2.656   2.973           -0.317      0.372
      4       O      2       6.000    2.769   2.877           -0.108      0.354
      5       O      2       6.000    2.699   2.943           -0.244      0.357
      6       O      2       6.000    2.671   2.962           -0.292      0.367
      7       O      2       6.000    2.757   2.886           -0.129      0.356
      8       O      2       6.000    2.692   2.948           -0.257      0.360
      9       O      2       6.000    2.750   2.895           -0.145      0.356
     10       Ce     1      12.000    6.604   6.108            0.496     -0.713
     11       Ce     1      12.000    6.711   6.028            0.683     -0.739
     12       Ce     1      12.000    6.605   6.108            0.497     -0.713
     13       Ce     1      12.000    6.693   6.039            0.653     -0.732
     14       O      2       6.000    2.695   2.947           -0.252      0.358
     15       O      2       6.000    2.688   2.951           -0.264      0.361
     16       O      2       6.000    2.688   2.952           -0.263      0.360
     17       O      2       6.000    2.693   2.951           -0.258      0.357
     18       O      2       6.000    2.642   2.981           -0.339      0.376
     19       O      2       6.000    2.697   2.944           -0.247      0.358
     20       O      2       6.000    2.695   2.948           -0.254      0.357
     21       O      2       6.000    2.697   2.945           -0.248      0.357
     22       Ce     1      12.000    6.698   6.042            0.656     -0.740
     23       Ce     1      12.000    6.676   6.059            0.617     -0.734
     24       Ce     1      12.000    6.634   6.091            0.543     -0.725
     25       Ce     1      12.000    6.693   6.038            0.655     -0.731
     26       O      2       6.000    2.764   2.881           -0.118      0.355
     27       O      2       6.000    2.812   2.830           -0.017      0.358
     28       O      2       6.000    2.686   2.952           -0.267      0.362
     29       O      2       6.000    2.735   2.902           -0.167      0.363
     30       O      2       6.000    2.750   2.892           -0.141      0.358
     31       O      2       6.000    2.696   2.946           -0.251      0.358
     32       O      2       6.000    2.820   2.824           -0.004      0.355
     33       O      2       6.000    2.722   2.912           -0.189      0.366
     34       Ce     1      12.000    6.603   6.112            0.491     -0.715
     35       Ce     1      12.000    6.070   6.642           -0.572     -0.713
     36       Ce     1      12.000    6.605   6.109            0.496     -0.714
     37       Ce     1      12.000    6.606   6.102            0.504     -0.709
     38       O      2       6.000    2.706   2.935           -0.229      0.359
     39       O      2       6.000    2.749   2.892           -0.143      0.358
     40       O      2       6.000    2.765   2.879           -0.115      0.356
     41       O      2       6.000    2.753   2.904           -0.151      0.343
     42       O      2       6.000    2.760   2.885           -0.124      0.355
     43       O      2       6.000    2.716   2.916           -0.200      0.367
     44       O      2       6.000    2.686   2.952           -0.267      0.362
     45       O      2       6.000    2.694   2.949           -0.255      0.357
     46       Ce     1      12.000    6.080   6.638           -0.558     -0.717
     47       Ce     1      12.000    6.610   6.107            0.503     -0.717
     48       Ce     1      12.000    6.755   5.849            0.906     -0.604
     49       Ce     1      12.000    6.647   6.076            0.571     -0.724
     50       O      2       6.000    2.676   2.959           -0.283      0.365
     51       O      2       6.000    2.691   2.950           -0.260      0.359
     52       O      2       6.000    2.696   2.948           -0.252      0.355
     53       O      2       6.000    2.687   2.951           -0.264      0.362
     54       O      2       6.000    2.675   2.959           -0.284      0.366
     55       O      2       6.000    2.696   2.946           -0.251      0.358
     56       O      2       6.000    2.750   2.892           -0.142      0.359
     57       O      2       6.000    2.688   2.952           -0.264      0.360
     58       Ce     1      12.000    6.603   6.112            0.491     -0.714
     59       Ce     1      12.000    6.604   6.111            0.493     -0.715
     60       Ce     1      12.000    6.601   6.112            0.490     -0.713
     61       Ce     1      12.000    6.622   6.093            0.529     -0.714
     62       O      2       6.000    2.717   2.916           -0.199      0.367
     63       O      2       6.000    2.744   2.923           -0.179      0.333
     64       O      2       6.000    2.796   2.871           -0.075      0.332
     65       O      2       6.000    2.725   2.936           -0.211      0.339
     66       O      2       6.000    2.753   2.891           -0.138      0.357
     67       O      2       6.000    2.662   2.970           -0.308      0.368
     68       O      2       6.000    2.760   2.884           -0.124      0.357
     69       Ce     1      12.000    6.740   5.862            0.878     -0.602
     70       Ce     1      12.000    6.728   5.870            0.858     -0.598
     71       Ce     1      12.000    6.702   6.040            0.662     -0.742
     72       Ce     1      12.000    6.602   6.109            0.492     -0.711
     73       O      2       6.000    2.691   2.949           -0.258      0.360
     74       O      2       6.000    2.722   2.911           -0.190      0.367
     75       O      2       6.000    2.692   2.947           -0.255      0.361
     76       O      2       6.000    2.716   2.918           -0.202      0.366
     77       O      2       6.000    2.748   2.893           -0.145      0.359
     78       O      2       6.000    2.682   2.956           -0.274      0.362
     79       O      2       6.000    2.758   2.886           -0.128      0.355
     80       O      2       6.000    2.759   2.885           -0.125      0.356
     81       Ce     1      12.000    6.647   6.079            0.568     -0.726
     82       Ce     1      12.000    6.074   6.637           -0.563     -0.711
     83       Ce     1      12.000    6.665   6.072            0.593     -0.737
     84       Ce     1      12.000    6.063   6.642           -0.579     -0.704
     85       O      2       6.000    2.759   2.884           -0.125      0.357
     86       O      2       6.000    2.643   2.980           -0.337      0.378
     87       O      2       6.000    2.751   2.891           -0.141      0.358
     88       O      2       6.000    2.754   2.888           -0.134      0.357
     89       O      2       6.000    2.752   2.892           -0.140      0.356
     90       O      2       6.000    2.751   2.891           -0.140      0.358
     91       O      2       6.000    2.696   2.947           -0.252      0.357
     92       O      2       6.000    2.697   2.947           -0.251      0.356
     93       Ce     1      12.000    6.073   6.637           -0.564     -0.711
     94       Ce     1      12.000    6.604   6.112            0.492     -0.716
     95       Ce     1      12.000    6.605   6.109            0.496     -0.714
     96       Ce     1      12.000    6.699   6.033            0.665     -0.732
     97       O      2       6.000    2.686   2.948           -0.262      0.366
     98       O      2       6.000    2.684   2.955           -0.271      0.361
     99       O      2       6.000    2.741   2.926           -0.184      0.333
    100       O      2       6.000    2.668   2.962           -0.294      0.369
    101       O      2       6.000    2.699   2.946           -0.247      0.355
    102       O      2       6.000    2.696   2.946           -0.250      0.358
    103       O      2       6.000    2.697   2.947           -0.250      0.356
    104       O      2       6.000    2.675   2.960           -0.285      0.365
    105       Ce     1      12.000    6.604   6.113            0.490     -0.717
    106       Ce     1      12.000    6.606   6.111            0.495     -0.716
    107       Ce     1      12.000    6.603   6.110            0.493     -0.713
    108       Ce     1      12.000    6.687   6.042            0.646     -0.729
    109       O      2       6.000    2.755   2.888           -0.133      0.357
    110       O      2       6.000    2.673   2.961           -0.287      0.366
    111       O      2       6.000    2.737   2.901           -0.164      0.362
    112       O      2       6.000    2.691   2.951           -0.260      0.358
    113       O      2       6.000    2.692   2.951           -0.259      0.357
    114       O      2       6.000    2.754   2.890           -0.135      0.356
    115       O      2       6.000    2.698   2.943           -0.245      0.358
    116       O      2       6.000    2.749   2.893           -0.144      0.358
    117       Ce     1      12.000    6.676   6.058            0.618     -0.734
    118       Ce     1      12.000    6.684   6.053            0.630     -0.737
    119       Ce     1      12.000    6.601   6.114            0.487     -0.714
    120       Ce     1      12.000    6.611   6.099            0.513     -0.710
    121       O      2       6.000    2.662   2.967           -0.305      0.371
    122       O      2       6.000    2.654   2.975           -0.320      0.371
    123       O      2       6.000    2.695   2.948           -0.253      0.357
    124       O      2       6.000    2.698   2.946           -0.248      0.357
    125       O      2       6.000    2.693   2.949           -0.257      0.358
    126       O      2       6.000    2.696   2.946           -0.249      0.358
    127       O      2       6.000    2.687   2.953           -0.267      0.360
    128       O      2       6.000    2.668   2.967           -0.299      0.365
    129       Ce     1      12.000    6.597   6.117            0.481     -0.714
    130       Ce     1      12.000    6.599   6.114            0.485     -0.713
    131       Ce     1      12.000    6.604   6.111            0.493     -0.715
    132       Ce     1      12.000    6.698   6.034            0.664     -0.732
    133       O      2       6.000    2.698   2.946           -0.248      0.356
    134       O      2       6.000    2.699   2.945           -0.246      0.357
    135       O      2       6.000    2.693   2.949           -0.255      0.358
    136       O      2       6.000    2.664   2.968           -0.304      0.368
    137       O      2       6.000    2.683   2.955           -0.272      0.362
    138       O      2       6.000    2.657   2.971           -0.314      0.372
    139       O      2       6.000    2.692   2.951           -0.259      0.356
    140       O      2       6.000    2.671   2.960           -0.289      0.368
    141       Ce     1      12.000    6.600   6.114            0.486     -0.714
    142       Ce     1      12.000    6.702   6.036            0.666     -0.738
    143       Ce     1      12.000    6.700   6.042            0.658     -0.742
    144       Ce     1      12.000    6.608   6.103            0.505     -0.712
    145       O      2       6.000    2.752   2.890           -0.137      0.358
    146       O      2       6.000    2.747   2.895           -0.148      0.358
    147       O      2       6.000    2.639   2.984           -0.344      0.377
    148       O      2       6.000    2.668   2.965           -0.297      0.367
    149       O      2       6.000    2.660   2.971           -0.312      0.369
    150       O      2       6.000    2.682   2.957           -0.275      0.361
    151       O      2       6.000    2.767   2.879           -0.112      0.354
    152       O      2       6.000    2.743   2.900           -0.157      0.356
    153       Ce     1      12.000    6.697   6.042            0.655     -0.739
    154       Ce     1      12.000    6.680   6.054            0.626     -0.735
    155       Ce     1      12.000    6.607   6.110            0.497     -0.717
    156       Ce     1      12.000    6.669   6.060            0.609     -0.728
    157       O      2       6.000    2.681   2.955           -0.273      0.364
    158       O      2       6.000    2.749   2.893           -0.144      0.358
    159       O      2       6.000    2.691   2.948           -0.257      0.361
    160       O      2       6.000    2.754   2.889           -0.135      0.357
    161       O      2       6.000    2.749   2.892           -0.143      0.358
    162       O      2       6.000    2.695   2.947           -0.252      0.358
    163       O      2       6.000    2.748   2.894           -0.145      0.358
    164       O      2       6.000    2.685   2.954           -0.268      0.361
    165       Ce     1      12.000    6.601   6.113            0.488     -0.714
    166       Ce     1      12.000    6.077   6.635           -0.558     -0.712
    167       Ce     1      12.000    6.604   6.109            0.495     -0.714
    168       Ce     1      12.000    6.665   6.061            0.604     -0.726
    169       O      2       6.000    2.698   2.940           -0.242      0.362
    170       O      2       6.000    2.739   2.926           -0.188      0.335
    171       O      2       6.000    2.691   2.950           -0.259      0.359
    172       O      2       6.000    2.690   2.948           -0.258      0.362
    173       O      2       6.000    2.698   2.945           -0.247      0.357
    174       O      2       6.000    2.710   2.939           -0.229      0.351
    175       O      2       6.000    2.696   2.945           -0.249      0.358
    176       O      2       6.000    2.663   2.967           -0.304      0.370
    177       Ce     1      12.000    6.599   6.115            0.484     -0.714
    178       Ce     1      12.000    6.602   6.114            0.489     -0.716
    179       Ce     1      12.000    6.599   6.113            0.485     -0.712
    180       Ce     1      12.000    6.688   5.895            0.793     -0.583
    181       O      2       6.000    2.725   2.922           -0.198      0.353
    182       O      2       6.000    2.746   2.895           -0.148      0.359
    183       O      2       6.000    2.690   2.951           -0.261      0.359
    184       O      2       6.000    2.743   2.897           -0.155      0.360
    185       O      2       6.000    2.751   2.891           -0.140      0.358
    186       O      2       6.000    2.686   2.952           -0.266      0.361
    187       O      2       6.000    2.744   2.896           -0.153      0.360
    188       O      2       6.000    2.667   2.964           -0.297      0.370
    189       Ce     1      12.000    6.661   6.071            0.590     -0.732
    190       Ce     1      12.000    6.075   6.636           -0.561     -0.710
    191       Ce     1      12.000    6.603   6.109            0.494     -0.712
    192       Ce     1      12.000    6.642   6.078            0.564     -0.719
    193       O      2       6.000    2.821   2.823           -0.002      0.355
    194       O      2       6.000    2.761   2.884           -0.124      0.355
    195       O      2       6.000    2.752   2.892           -0.140      0.356
    196       O      2       6.000    2.698   2.943           -0.245      0.360
    197       O      2       6.000    2.698   2.944           -0.246      0.359
    198       O      2       6.000    2.762   2.884           -0.122      0.354
    199       O      2       6.000    2.762   2.884           -0.122      0.354
    200       O      2       6.000    2.814   2.829           -0.016      0.357
    201       Ce     1      12.000    6.596   6.117            0.478     -0.713
    202       Ce     1      12.000    6.597   6.116            0.481     -0.713
    203       Ce     1      12.000    6.603   6.110            0.494     -0.713
    204       Ce     1      12.000    6.604   6.106            0.499     -0.710
    205       O      2       6.000    2.700   2.943           -0.243      0.358
    206       O      2       6.000    2.694   2.947           -0.253      0.358
    207       O      2       6.000    2.751   2.892           -0.141      0.357
    208       O      2       6.000    2.765   2.881           -0.116      0.354
    209       O      2       6.000    2.743   2.896           -0.153      0.361
    210       O      2       6.000    2.752   2.891           -0.139      0.357
    211       O      2       6.000    2.700   2.943           -0.243      0.357
    212       O      2       6.000    2.664   2.965           -0.301      0.371
    213       Ce     1      12.000    6.076   6.635           -0.560     -0.711
    214       Ce     1      12.000    6.604   6.111            0.493     -0.716
    215       Ce     1      12.000    6.603   6.111            0.491     -0.714
    216       Ce     1      12.000    6.663   6.063            0.600     -0.726
    217       O      2       6.000    2.692   2.949           -0.257      0.359
    218       O      2       6.000    2.683   2.955           -0.271      0.362
    219       O      2       6.000    2.689   2.951           -0.262      0.361
    220       O      2       6.000    2.687   2.951           -0.263      0.362
    221       O      2       6.000    2.695   2.948           -0.253      0.356
    222       O      2       6.000    2.695   2.947           -0.252      0.358
    223       O      2       6.000    2.680   2.957           -0.277      0.363
    224       O      2       6.000    2.697   2.945           -0.248      0.358
    225       Ce     1      12.000    6.640   6.088            0.552     -0.728
    226       Ce     1      12.000    6.603   6.112            0.491     -0.714
    227       Ce     1      12.000    6.600   6.113            0.487     -0.713
    228       Ce     1      12.000    6.593   6.113            0.480     -0.706
    229       O      2       6.000    2.688   2.952           -0.264      0.360
    230       O      2       6.000    2.704   2.942           -0.238      0.354
    231       O      2       6.000    2.689   2.952           -0.263      0.359
    232       O      2       6.000    2.687   2.953           -0.266      0.360
    233       O      2       6.000    2.690   2.949           -0.259      0.361
    234       O      2       6.000    2.663   2.967           -0.304      0.370
    235       O      2       6.000    2.654   2.974           -0.320      0.372
    236       O      2       6.000    2.699   2.945           -0.246      0.357
    237       Ce     1      12.000    6.600   6.115            0.486     -0.715
    238       Ce     1      12.000    6.664   6.067            0.597     -0.732
    239       Ce     1      12.000    6.599   6.113            0.486     -0.713
    240       Ce     1      12.000    6.646   6.075            0.571     -0.722
    241       O      2       6.000    2.690   2.951           -0.260      0.359
    242       O      2       6.000    2.683   2.955           -0.272      0.362
    243       O      2       6.000    2.756   2.888           -0.133      0.356
    244       O      2       6.000    2.742   2.899           -0.157      0.358
    245       O      2       6.000    2.740   2.898           -0.159      0.362
    246       O      2       6.000    2.724   2.910           -0.186      0.365
    247       O      2       6.000    2.693   2.948           -0.255      0.358
    248       O      2       6.000    2.681   2.955           -0.275      0.364
    249       Ce     1      12.000    6.076   6.636           -0.560     -0.712
    250       Ce     1      12.000    6.674   6.059            0.615     -0.733
    251       Ce     1      12.000    6.601   6.114            0.487     -0.716
    252       Ce     1      12.000    6.654   6.072            0.582     -0.726
    253       O      2       6.000    2.678   2.960           -0.282      0.363
    254       O      2       6.000    2.696   2.949           -0.253      0.355
    255       O      2       6.000    2.665   2.966           -0.301      0.369
    256       O      2       6.000    2.696   2.947           -0.250      0.357
    257       O      2       6.000    2.763   2.881           -0.118      0.356
    258       O      2       6.000    2.671   2.962           -0.290      0.367
    259       O      2       6.000    2.664   2.968           -0.304      0.368
    260       O      2       6.000    2.703   2.945           -0.242      0.352
    261       Ce     1      12.000    6.604   6.109            0.495     -0.713
    262       Ce     1      12.000    6.601   6.115            0.486     -0.715
    263       Ce     1      12.000    6.693   6.044            0.649     -0.738
    264       Ce     1      12.000    6.685   6.046            0.639     -0.730
    265       O      2       6.000    2.696   2.949           -0.253      0.356
    266       O      2       6.000    2.692   2.948           -0.256      0.360
    267       O      2       6.000    2.694   2.947           -0.253      0.359
    268       O      2       6.000    2.753   2.890           -0.137      0.357
    269       O      2       6.000    2.691   2.949           -0.258      0.360
    270       O      2       6.000    2.684   2.955           -0.271      0.361
    271       O      2       6.000    2.667   2.965           -0.298      0.368
    272       O      2       6.000    2.692   2.948           -0.256      0.359
    273       Ce     1      12.000    6.601   6.113            0.488     -0.713
    274       Ce     1      12.000    6.602   6.111            0.491     -0.713
    275       Ce     1      12.000    6.694   6.045            0.648     -0.739
    276       Ce     1      12.000    6.618   6.098            0.519     -0.716
    277       O      2       6.000    2.674   2.960           -0.286      0.366
    278       O      2       6.000    2.654   2.973           -0.319      0.373
    279       O      2       6.000    2.693   2.948           -0.255      0.358
    280       O      2       6.000    2.700   2.944           -0.243      0.356
    281       O      2       6.000    2.699   2.944           -0.245      0.357
    282       O      2       6.000    2.695   2.947           -0.251      0.358
    283       O      2       6.000    2.694   2.948           -0.254      0.358
    284       O      2       6.000    2.694   2.950           -0.256      0.356
    285       Ce     1      12.000    6.609   6.109            0.500     -0.719
    286       Ce     1      12.000    6.601   6.114            0.487     -0.715
    287       Ce     1      12.000    6.597   6.115            0.482     -0.713
    288       Ce     1      12.000    6.642   6.079            0.564     -0.721
    289       O      2       6.000    2.696   2.947           -0.251      0.357
    290       O      2       6.000    2.696   2.945           -0.250      0.359
    291       O      2       6.000    2.748   2.892           -0.144      0.359
    292       O      2       6.000    2.672   2.961           -0.289      0.367
    293       O      2       6.000    2.702   2.943           -0.241      0.355
    294       O      2       6.000    2.698   2.944           -0.246      0.358
    295       O      2       6.000    2.685   2.954           -0.269      0.361
    296       O      2       6.000    2.687   2.952           -0.265      0.361
    297       Ce     1      12.000    6.603   6.110            0.493     -0.713
    298       Ce     1      12.000    6.604   6.113            0.491     -0.717
    299       Ce     1      12.000    6.601   6.113            0.488     -0.714
    300       Ce     1      12.000    6.691   6.042            0.649     -0.732
    301       O      2       6.000    2.664   2.966           -0.302      0.370
    302       O      2       6.000    2.685   2.952           -0.267      0.363
    303       O      2       6.000    2.666   2.966           -0.300      0.368
    304       O      2       6.000    2.689   2.952           -0.264      0.359
    305       O      2       6.000    2.694   2.949           -0.255      0.356
    306       O      2       6.000    2.728   2.909           -0.181      0.362
    307       O      2       6.000    2.706   2.940           -0.234      0.354
    308       O      2       6.000    2.692   2.949           -0.257      0.359
    309       Ce     1      12.000    6.683   6.053            0.629     -0.736
    310       Ce     1      12.000    6.647   6.085            0.563     -0.732
    311       Ce     1      12.000    6.602   6.112            0.490     -0.714
    312       Ce     1      12.000    6.648   6.074            0.574     -0.723
    313       O      2       6.000    2.750   2.892           -0.141      0.358
    314       O      2       6.000    2.761   2.885           -0.124      0.354
    315       O      2       6.000    2.698   2.945           -0.247      0.357
    316       O      2       6.000    2.692   2.950           -0.258      0.358
    317       O      2       6.000    2.675   2.960           -0.285      0.365
    318       O      2       6.000    2.690   2.951           -0.260      0.359
    319       O      2       6.000    2.749   2.892           -0.142      0.359
    320       O      2       6.000    2.742   2.897           -0.155      0.361
    321       Ce     1      12.000    6.684   6.053            0.630     -0.737
    322       Ce     1      12.000    6.602   6.111            0.491     -0.713
    323       Ce     1      12.000    6.604   6.112            0.492     -0.716

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7649.770786481682080

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7649.7707864817
  Internal Pressure [bar]    =     73498.0609461226
  Real energy change         =        -0.4315110455
  Predicted change in energy =        -0.2449854496
  Scaling factor             =         0.0000000000
  Step size                  =         0.3993455520
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              818.335

  Convergence check :
  Max. step size             =         0.3993455520
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0224172758
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.2414040162
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0137783302
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     73497.0476961226
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4713.408481
 CELL| Vector a [angstrom]:      16.767     0.000     0.000   |a| =    16.767451
 CELL| Vector b [angstrom]:       0.001    16.766     0.000   |b| =    16.765538
 CELL| Vector c [angstrom]:       0.010     0.009    16.767   |c| =    16.766820
 CELL| Angle (b,c), alpha [degree]:                                    89.968947
 CELL| Angle (a,c), beta  [degree]:                                    89.964746
 CELL| Angle (a,b), gamma [degree]:                                    89.997960
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1963501          cutoff [a.u.]          250.00
 count for grid        2:        1191824          cutoff [a.u.]           83.33
 count for grid        3:         921399          cutoff [a.u.]           27.78
 count for grid        4:         594404          cutoff [a.u.]            9.26
 total gridlevel count  :        4671128

 PW_GRID| Information for grid number                                          9
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -112     112                Points:         225
 PW_GRID|   Bounds   2           -112     112                Points:         225
 PW_GRID|   Bounds   3           -112     112                Points:         225
 PW_GRID| Volume element (a.u.^3)  0.2792E-02     Volume (a.u.^3)     31807.6575
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           118652.3      118800      118575
 PW_GRID|   G-Rays                                 527.3         528         527
 PW_GRID|   Real Space Points                   118652.3      151875      101250

 PW_GRID| Information for grid number                                         10
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1293E-01     Volume (a.u.^3)     31807.6575
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         11
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7540E-01     Volume (a.u.^3)     31807.6575
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         12
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3491         Volume (a.u.^3)     31807.6575
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          9
 RS_GRID|   Bounds   1           -112     112                Points:         225
 RS_GRID|   Bounds   2           -112     112                Points:         225
 RS_GRID|   Bounds   3           -112     112                Points:         225
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         33
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         33
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         33
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 122.2         123         122
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 122.2         123         122
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 103.5         104         103

 RS_GRID| Information for grid number                                         10
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         11
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         12
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   2.000000
  B(2) =  -1.000000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   2.000000
  B(2) =  -1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   14.8     0.00007844     -7650.0044017516 -7.65E+03
     2 OT DIIS     0.80E-01   25.7     0.00006153     -7650.0125983172 -8.20E-03
     3 OT DIIS     0.80E-01   25.7     0.00004508     -7650.0238815769 -1.13E-02
     4 OT DIIS     0.80E-01   25.7     0.00003239     -7650.0359990632 -1.21E-02
     5 OT DIIS     0.80E-01   25.7     0.00002618     -7650.0431732278 -7.17E-03
     6 OT DIIS     0.80E-01   25.7     0.00002052     -7650.0501678036 -6.99E-03
     7 OT DIIS     0.80E-01   26.0     0.00001757     -7650.0541008119 -3.93E-03
     8 OT DIIS     0.80E-01   26.2     0.00001575     -7650.0570940279 -2.99E-03
     9 OT DIIS     0.80E-01   25.9     0.00001459     -7650.0595526427 -2.46E-03
    10 OT DIIS     0.80E-01   26.0     0.00001381     -7650.0617872771 -2.23E-03
    11 OT DIIS     0.80E-01   25.8     0.00001325     -7650.0642182879 -2.43E-03
    12 OT DIIS     0.80E-01   25.9     0.00001300     -7650.0656425280 -1.42E-03
    13 OT DIIS     0.80E-01   25.9     0.00001267     -7650.0679060954 -2.26E-03
    14 OT DIIS     0.80E-01   25.9     0.00001235     -7650.0703562499 -2.45E-03
    15 OT DIIS     0.80E-01   25.9     0.00001210     -7650.0727212802 -2.37E-03
    16 OT DIIS     0.80E-01   26.1     0.00001170     -7650.0762504033 -3.53E-03
    17 OT DIIS     0.80E-01   26.2     0.00001146     -7650.0785210996 -2.27E-03
    18 OT DIIS     0.80E-01   25.9     0.00001122     -7650.0807319509 -2.21E-03
    19 OT DIIS     0.80E-01   26.0     0.00001095     -7650.0832230225 -2.49E-03
    20 OT DIIS     0.80E-01   26.2     0.00001072     -7650.0853088734 -2.09E-03

  Leaving inner SCF loop after reaching    20 steps.


  Electronic density on regular grids:      -2585.9999999973        0.0000000027
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000027
  Total charge density g-space grids:           0.0000000027

  Overlap energy of the core charge distribution:               0.00000000003969
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4486.77391151398660
  Hartree energy:                                            6471.07668344564809
  Exchange-correlation energy:                              -1320.16861546894415

  Total energy:                                             -7650.08530887337929

  outer SCF iter =    1 RMS gradient =   0.11E-04 energy =      -7650.0853088734

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   54.3     0.00001069     -7650.0867285774 -1.42E-03
     2 OT DIIS     0.80E-01   25.6     0.00001065     -7650.0869016687 -1.73E-04
     3 OT DIIS     0.80E-01   25.6     0.00001050     -7650.0879658737 -1.06E-03
     4 OT DIIS     0.80E-01   25.6     0.00001032     -7650.0898788450 -1.91E-03
     5 OT DIIS     0.80E-01   25.8     0.00001011     -7650.0921750465 -2.30E-03
     6 OT DIIS     0.80E-01   26.1     0.00000976     -7650.0954381340 -3.26E-03

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:      -2585.9999999973        0.0000000027
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000027
  Total charge density g-space grids:           0.0000000027

  Overlap energy of the core charge distribution:               0.00000000003969
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4487.75778400310446
  Hartree energy:                                            6470.21083985386213
  Exchange-correlation energy:                              -1320.29677362689608

  Total energy:                                             -7650.09543813399978

  outer SCF iter =    2 RMS gradient =   0.98E-05 energy =      -7650.0954381340
  outer SCF loop converged in   2 iterations or   26 steps


  Integrated absolute spin density  :                             152.2769509807
  Ideal and single determinant S**2 :                    2.000000      62.300215

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_2.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_2.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.916774     5.061846     1.021380     0.854927
       2     O        2         3.144667     3.372605    -0.517272    -0.227938
       3     O        2         3.035254     3.469268    -0.504522    -0.434014
       4     O        2         3.166385     3.356558    -0.522942    -0.190173
       5     O        2         3.093393     3.431404    -0.524797    -0.338011
       6     O        2         3.032195     3.469344    -0.501539    -0.437149
       7     O        2         3.170920     3.354420    -0.525340    -0.183500
       8     O        2         3.074386     3.442027    -0.516413    -0.367641
       9     O        2         3.172925     3.353339    -0.526264    -0.180415
      10     Ce       1         5.824316     5.130153     1.045532     0.694163
      11     Ce       1         5.924769     5.057325     1.017906     0.867443
      12     Ce       1         5.816941     5.135647     1.047412     0.681295
      13     Ce       1         5.917401     5.057272     1.025326     0.860129
      14     O        2         3.079838     3.438101    -0.517939    -0.358264
      15     O        2         3.071800     3.445202    -0.517002    -0.373402
      16     O        2         3.075841     3.442554    -0.518395    -0.366713
      17     O        2         3.080310     3.439676    -0.519987    -0.359366
      18     O        2         3.008069     3.486071    -0.494140    -0.478002
      19     O        2         3.088360     3.431900    -0.520261    -0.343540
      20     O        2         3.068654     3.447871    -0.516525    -0.379217
      21     O        2         3.085284     3.437131    -0.522415    -0.351847
      22     Ce       1         5.925925     5.061460     1.012615     0.864465
      23     Ce       1         5.919989     5.066663     1.013347     0.853326
      24     Ce       1         5.879766     5.093458     1.026776     0.786308
      25     Ce       1         5.919551     5.059622     1.020827     0.859929
      26     O        2         3.181887     3.346260    -0.528147    -0.164374
      27     O        2         3.251281     3.274735    -0.526017    -0.023454
      28     O        2         3.074066     3.444728    -0.518793    -0.370662
      29     O        2         3.112369     3.398875    -0.511244    -0.286506
      30     O        2         3.160966     3.367176    -0.528142    -0.206210
      31     O        2         3.082897     3.438591    -0.521488    -0.355694
      32     O        2         3.262827     3.263916    -0.526743    -0.001089
      33     O        2         3.127521     3.388015    -0.515537    -0.260494
      34     Ce       1         5.827322     5.127437     1.045241     0.699884
      35     Ce       1         5.156421     5.786482     1.057097    -0.630062
      36     Ce       1         5.823423     5.132051     1.044525     0.691372
      37     Ce       1         5.828560     5.117982     1.053458     0.710578
      38     O        2         3.115639     3.408692    -0.524332    -0.293053
      39     O        2         3.153262     3.370505    -0.523767    -0.217243
      40     O        2         3.179607     3.345286    -0.524893    -0.165679
      41     O        2         3.174140     3.377738    -0.551879    -0.203598
      42     O        2         3.156149     3.367280    -0.523429    -0.211130
      43     O        2         3.117806     3.390392    -0.508198    -0.272586
      44     O        2         3.080249     3.437542    -0.517790    -0.357293
      45     O        2         3.080604     3.441005    -0.521608    -0.360401
      46     Ce       1         5.169309     5.770368     1.060324    -0.601059
      47     Ce       1         5.826030     5.125814     1.048157     0.700216
      48     Ce       1         6.022374     5.048230     0.929396     0.974144
      49     Ce       1         5.905721     5.072136     1.022142     0.833585
      50     O        2         3.034265     3.468054    -0.502319    -0.433789
      51     O        2         3.070084     3.445507    -0.515591    -0.375424
      52     O        2         3.084046     3.436920    -0.520967    -0.352874
      53     O        2         3.072833     3.444680    -0.517513    -0.371848
      54     O        2         3.060476     3.453549    -0.514025    -0.393073
      55     O        2         3.082849     3.437027    -0.519876    -0.354177
      56     O        2         3.162180     3.363883    -0.526063    -0.201703
      57     O        2         3.072191     3.444705    -0.516896    -0.372514
      58     Ce       1         5.830976     5.125685     1.043339     0.705291
      59     Ce       1         5.820347     5.132870     1.046783     0.687477
      60     Ce       1         5.821923     5.134338     1.043739     0.687585
      61     Ce       1         5.864720     5.097983     1.037296     0.766737
      62     O        2         3.119294     3.393761    -0.513055    -0.274467
      63     O        2         3.141163     3.417863    -0.559026    -0.276699
      64     O        2         3.218042     3.343132    -0.561173    -0.125090
      65     O        2         3.121073     3.431312    -0.552384    -0.310239
      66     O        2         3.188669     3.334612    -0.523281    -0.145943
      67     O        2         3.042452     3.461179    -0.503631    -0.418728
      68     O        2         3.168725     3.354240    -0.522965    -0.185515
      69     Ce       1         6.016393     5.050912     0.932695     0.965481
      70     Ce       1         6.013767     5.053892     0.932341     0.959874
      71     Ce       1         5.916870     5.062617     1.020514     0.854253
      72     Ce       1         5.840147     5.104388     1.055465     0.735759
      73     O        2         3.058958     3.452478    -0.511436    -0.393520
      74     O        2         3.126115     3.387337    -0.513453    -0.261222
      75     O        2         3.081426     3.437767    -0.519193    -0.356341
      76     O        2         3.125635     3.387355    -0.512990    -0.261720
      77     O        2         3.127468     3.388237    -0.515706    -0.260769
      78     O        2         3.070463     3.441990    -0.512453    -0.371527
      79     O        2         3.172890     3.352497    -0.525387    -0.179608
      80     O        2         3.182613     3.346511    -0.529123    -0.163898
      81     Ce       1         5.896895     5.081544     1.021561     0.815351
      82     Ce       1         5.173508     5.771191     1.055301    -0.597683
      83     Ce       1         5.912286     5.067763     1.019952     0.844523
      84     Ce       1         5.150377     5.787789     1.061834    -0.637412
      85     O        2         3.185330     3.340072    -0.525402    -0.154743
      86     O        2         3.010332     3.483674    -0.494005    -0.473342
      87     O        2         3.163317     3.361436    -0.524753    -0.198119
      88     O        2         3.163736     3.363227    -0.526963    -0.199490
      89     O        2         3.161301     3.365556    -0.526857    -0.204256
      90     O        2         3.168795     3.356329    -0.525124    -0.187533
      91     O        2         3.079155     3.440650    -0.519805    -0.361495
      92     O        2         3.092285     3.433683    -0.525968    -0.341397
      93     Ce       1         5.160221     5.783645     1.056133    -0.623424
      94     Ce       1         5.826748     5.127087     1.046165     0.699660
      95     Ce       1         5.813962     5.137790     1.048248     0.676172
      96     Ce       1         5.922490     5.053543     1.023967     0.868947
      97     O        2         3.077546     3.430997    -0.508543    -0.353450
      98     O        2         3.076802     3.441855    -0.518657    -0.365053
      99     O        2         3.141694     3.416050    -0.557744    -0.274356
     100     O        2         3.054689     3.455712    -0.510401    -0.401024
     101     O        2         3.062560     3.451636    -0.514196    -0.389076
     102     O        2         3.089507     3.430836    -0.520342    -0.341329
     103     O        2         3.086780     3.436772    -0.523552    -0.349993
     104     O        2         3.056615     3.450539    -0.507154    -0.393924
     105     Ce       1         5.834984     5.117491     1.047525     0.717493
     106     Ce       1         5.826239     5.128584     1.045177     0.697655
     107     Ce       1         5.828862     5.127101     1.044038     0.701761
     108     Ce       1         5.918381     5.061801     1.019818     0.856580
     109     O        2         3.169207     3.354435    -0.523642    -0.185228
     110     O        2         3.044689     3.462333    -0.507022    -0.417645
     111     O        2         3.121943     3.390355    -0.512299    -0.268412
     112     O        2         3.056422     3.453208    -0.509630    -0.396786
     113     O        2         3.074460     3.444845    -0.519305    -0.370385
     114     O        2         3.181719     3.346357    -0.528076    -0.164637
     115     O        2         3.085499     3.434850    -0.520349    -0.349351
     116     O        2         3.158216     3.369508    -0.527724    -0.211292
     117     Ce       1         5.917726     5.068227     1.014047     0.849499
     118     Ce       1         5.924502     5.066751     1.008748     0.857751
     119     Ce       1         5.821428     5.130131     1.048441     0.691296
     120     Ce       1         5.827176     5.123098     1.049726     0.704078
     121     O        2         3.044688     3.463512    -0.508200    -0.418824
     122     O        2         3.034751     3.470737    -0.505488    -0.435986
     123     O        2         3.085082     3.437911    -0.522993    -0.352829
     124     O        2         3.084586     3.437944    -0.522530    -0.353358
     125     O        2         3.078536     3.441442    -0.519978    -0.362907
     126     O        2         3.079085     3.443040    -0.522124    -0.363955
     127     O        2         3.069242     3.448252    -0.517494    -0.379011
     128     O        2         3.047780     3.461753    -0.509534    -0.413973
     129     Ce       1         5.833830     5.123701     1.042469     0.710129
     130     Ce       1         5.836058     5.121737     1.042205     0.714322
     131     Ce       1         5.833623     5.125197     1.041180     0.708427
     132     Ce       1         5.917285     5.059423     1.023292     0.857862
     133     O        2         3.084837     3.437426    -0.522263    -0.352590
     134     O        2         3.090240     3.434340    -0.524580    -0.344101
     135     O        2         3.077750     3.444345    -0.522095    -0.366595
     136     O        2         3.041188     3.464989    -0.506177    -0.423802
     137     O        2         3.063048     3.451109    -0.514157    -0.388061
     138     O        2         3.037092     3.468014    -0.505106    -0.430922
     139     O        2         3.076142     3.443269    -0.519411    -0.367127
     140     O        2         3.051185     3.457659    -0.508844    -0.406474
     141     Ce       1         5.831790     5.125890     1.042320     0.705900
     142     Ce       1         5.925928     5.058632     1.015440     0.867297
     143     Ce       1         5.922625     5.061690     1.015685     0.860935
     144     Ce       1         5.824717     5.118144     1.057139     0.706572
     145     O        2         3.163505     3.359852    -0.523356    -0.196347
     146     O        2         3.166055     3.359084    -0.525138    -0.193029
     147     O        2         3.011513     3.483783    -0.495296    -0.472270
     148     O        2         3.035791     3.467103    -0.502894    -0.431312
     149     O        2         3.037673     3.467217    -0.504889    -0.429544
     150     O        2         3.058210     3.455214    -0.513424    -0.397004
     151     O        2         3.180793     3.340598    -0.521391    -0.159805
     152     O        2         3.153465     3.370896    -0.524361    -0.217431
     153     Ce       1         5.928779     5.060124     1.011097     0.868655
     154     Ce       1         5.917531     5.065616     1.016854     0.851915
     155     Ce       1         5.825724     5.125197     1.049079     0.700527
     156     Ce       1         5.915651     5.063457     1.020892     0.852193
     157     O        2         3.057017     3.454217    -0.511234    -0.397199
     158     O        2         3.165781     3.360498    -0.526279    -0.194718
     159     O        2         3.082375     3.438444    -0.520820    -0.356069
     160     O        2         3.156207     3.367437    -0.523644    -0.211230
     161     O        2         3.121830     3.392092    -0.513921    -0.270262
     162     O        2         3.084469     3.437338    -0.521807    -0.352869
     163     O        2         3.164049     3.360336    -0.524385    -0.196287
     164     O        2         3.053893     3.457537    -0.511430    -0.403644
     165     Ce       1         5.826196     5.127663     1.046141     0.698534
     166     Ce       1         5.165890     5.777796     1.056314    -0.611906
     167     Ce       1         5.823471     5.132463     1.044066     0.691009
     168     Ce       1         5.915347     5.065390     1.019263     0.849957
     169     O        2         3.102163     3.415599    -0.517762    -0.313436
     170     O        2         3.142939     3.415648    -0.558588    -0.272709
     171     O        2         3.077248     3.441934    -0.519182    -0.364687
     172     O        2         3.081832     3.438232    -0.520064    -0.356400
     173     O        2         3.071096     3.448171    -0.519267    -0.377075
     174     O        2         3.085108     3.438030    -0.523137    -0.352922
     175     O        2         3.084188     3.433020    -0.517208    -0.348832
     176     O        2         3.049495     3.455231    -0.504726    -0.405736
     177     Ce       1         5.834740     5.123430     1.041830     0.711310
     178     Ce       1         5.828310     5.122502     1.049188     0.705808
     179     Ce       1         5.828006     5.126263     1.045731     0.701743
     180     Ce       1         5.984492     5.076849     0.938659     0.907643
     181     O        2         3.105068     3.411077    -0.516144    -0.306009
     182     O        2         3.159573     3.362654    -0.522227    -0.203081
     183     O        2         3.074533     3.443064    -0.517597    -0.368531
     184     O        2         3.102136     3.403587    -0.505723    -0.301452
     185     O        2         3.177193     3.350499    -0.527692    -0.173306
     186     O        2         3.084967     3.436605    -0.521572    -0.351637
     187     O        2         3.152385     3.369641    -0.522026    -0.217256
     188     O        2         3.041258     3.462896    -0.504154    -0.421638
     189     Ce       1         5.912221     5.073744     1.014035     0.838477
     190     Ce       1         5.174874     5.768511     1.056615    -0.593637
     191     Ce       1         5.822088     5.130724     1.047189     0.691364
     192     Ce       1         5.882826     5.084857     1.032318     0.797969
     193     O        2         3.232571     3.290253    -0.522824    -0.057682
     194     O        2         3.178297     3.349298    -0.527596    -0.171001
     195     O        2         3.172195     3.355426    -0.527620    -0.183231
     196     O        2         3.089941     3.432654    -0.522596    -0.342713
     197     O        2         3.073953     3.441915    -0.515868    -0.367962
     198     O        2         3.174386     3.351369    -0.525755    -0.176982
     199     O        2         3.161419     3.364280    -0.525699    -0.202860
     200     O        2         3.250691     3.276050    -0.526741    -0.025359
     201     Ce       1         5.825193     5.129339     1.045468     0.695854
     202     Ce       1         5.829370     5.126093     1.044537     0.703277
     203     Ce       1         5.815281     5.136406     1.048313     0.678875
     204     Ce       1         5.833139     5.111902     1.054960     0.721237
     205     O        2         3.092560     3.432558    -0.525117    -0.339998
     206     O        2         3.081271     3.440151    -0.521422    -0.358880
     207     O        2         3.158029     3.365440    -0.523469    -0.207411
     208     O        2         3.184425     3.344668    -0.529093    -0.160243
     209     O        2         3.145185     3.375633    -0.520818    -0.230448
     210     O        2         3.176386     3.351053    -0.527438    -0.174667
     211     O        2         3.088705     3.433500    -0.522205    -0.344796
     212     O        2         3.048937     3.455554    -0.504491    -0.406617
     213     Ce       1         5.169201     5.772352     1.058447    -0.603151
     214     Ce       1         5.823493     5.129629     1.046878     0.693863
     215     Ce       1         5.809934     5.137644     1.052422     0.672290
     216     Ce       1         5.911262     5.069004     1.019734     0.842258
     217     O        2         3.072181     3.444617    -0.516797    -0.372436
     218     O        2         3.070489     3.445959    -0.516448    -0.375470
     219     O        2         3.074229     3.442304    -0.516533    -0.368075
     220     O        2         3.078817     3.441861    -0.520678    -0.363043
     221     O        2         3.051274     3.460027    -0.511301    -0.408753
     222     O        2         3.080904     3.439162    -0.520066    -0.358258
     223     O        2         3.051465     3.457990    -0.509454    -0.406525
     224     O        2         3.085292     3.437424    -0.522716    -0.352133
     225     Ce       1         5.889048     5.088597     1.022355     0.800451
     226     Ce       1         5.837760     5.123225     1.039015     0.714535
     227     Ce       1         5.827247     5.127472     1.045280     0.699775
     228     Ce       1         5.840976     5.111032     1.047991     0.729944
     229     O        2         3.049554     3.462058    -0.511612    -0.412504
     230     O        2         3.083722     3.439446    -0.523168    -0.355725
     231     O        2         3.071111     3.447425    -0.518536    -0.376314
     232     O        2         3.070498     3.448831    -0.519329    -0.378333
     233     O        2         3.074673     3.442839    -0.517513    -0.368166
     234     O        2         3.039609     3.466474    -0.506083    -0.426865
     235     O        2         3.018936     3.479595    -0.498532    -0.460659
     236     O        2         3.077192     3.441857    -0.519048    -0.364665
     237     Ce       1         5.831827     5.122810     1.045363     0.709017
     238     Ce       1         5.919130     5.069731     1.011139     0.849399
     239     Ce       1         5.837587     5.124524     1.037889     0.713062
     240     Ce       1         5.900189     5.075761     1.024050     0.824428
     241     O        2         3.065306     3.452131    -0.517437    -0.386825
     242     O        2         3.074322     3.445011    -0.519333    -0.370689
     243     O        2         3.165432     3.361304    -0.526736    -0.195873
     244     O        2         3.156724     3.367496    -0.524219    -0.210772
     245     O        2         3.126617     3.386771    -0.513388    -0.260154
     246     O        2         3.127979     3.386898    -0.514877    -0.258919
     247     O        2         3.080378     3.440642    -0.521021    -0.360264
     248     O        2         3.047552     3.459858    -0.507410    -0.412306
     249     Ce       1         5.166589     5.779028     1.054383    -0.612439
     250     Ce       1         5.917243     5.067837     1.014921     0.849406
     251     Ce       1         5.822540     5.129522     1.047939     0.693018
     252     Ce       1         5.923715     5.057904     1.018380     0.865811
     253     O        2         3.070559     3.446867    -0.517426    -0.376308
     254     O        2         3.079133     3.441116    -0.520250    -0.361983
     255     O        2         3.045486     3.461922    -0.507408    -0.416436
     256     O        2         3.080982     3.440371    -0.521352    -0.359389
     257     O        2         3.178519     3.346323    -0.524842    -0.167804
     258     O        2         3.053324     3.457484    -0.510808    -0.404160
     259     O        2         3.042759     3.464322    -0.507082    -0.421563
     260     O        2         3.084446     3.436975    -0.521421    -0.352529
     261     Ce       1         5.825523     5.127361     1.047116     0.698161
     262     Ce       1         5.826285     5.127475     1.046241     0.698810
     263     Ce       1         5.922853     5.064235     1.012912     0.858618
     264     Ce       1         5.921271     5.056750     1.021979     0.864521
     265     O        2         3.073613     3.444192    -0.517804    -0.370579
     266     O        2         3.078941     3.441374    -0.520315    -0.362432
     267     O        2         3.059866     3.451691    -0.511556    -0.391825
     268     O        2         3.160410     3.362617    -0.523027    -0.202206
     269     O        2         3.086697     3.435859    -0.522556    -0.349161
     270     O        2         3.071076     3.446133    -0.517209    -0.375057
     271     O        2         3.045558     3.461566    -0.507123    -0.416008
     272     O        2         3.076995     3.442197    -0.519192    -0.365203
     273     Ce       1         5.827459     5.129281     1.043261     0.698178
     274     Ce       1         5.829156     5.128383     1.042461     0.700773
     275     Ce       1         5.914935     5.066130     1.018935     0.848805
     276     Ce       1         5.879895     5.088481     1.031624     0.791413
     277     O        2         3.041034     3.464343    -0.505377    -0.423308
     278     O        2         3.029619     3.473938    -0.503556    -0.444319
     279     O        2         3.083283     3.437353    -0.520637    -0.354070
     280     O        2         3.083226     3.437524    -0.520750    -0.354298
     281     O        2         3.093997     3.431461    -0.525458    -0.337463
     282     O        2         3.077766     3.441294    -0.519060    -0.363527
     283     O        2         3.082366     3.441914    -0.524281    -0.359548
     284     O        2         3.048523     3.460609    -0.509131    -0.412086
     285     Ce       1         5.824802     5.123887     1.051311     0.700915
     286     Ce       1         5.826624     5.128128     1.045248     0.698496
     287     Ce       1         5.831500     5.124367     1.044133     0.707133
     288     Ce       1         5.900042     5.077087     1.022870     0.822955
     289     O        2         3.060082     3.452480    -0.512562    -0.392398
     290     O        2         3.083933     3.436567    -0.520500    -0.352633
     291     O        2         3.158579     3.365394    -0.523973    -0.206815
     292     O        2         3.050118     3.458998    -0.509117    -0.408880
     293     O        2         3.093480     3.432550    -0.526031    -0.339070
     294     O        2         3.085727     3.437922    -0.523648    -0.352195
     295     O        2         3.077087     3.443490    -0.520577    -0.366404
     296     O        2         3.044134     3.461728    -0.505862    -0.417594
     297     Ce       1         5.831115     5.127613     1.041272     0.703503
     298     Ce       1         5.831990     5.119985     1.048024     0.712005
     299     Ce       1         5.830346     5.127136     1.042518     0.703210
     300     Ce       1         5.922518     5.059487     1.017994     0.863031
     301     O        2         3.047156     3.463896    -0.511053    -0.416740
     302     O        2         3.065947     3.447992    -0.513939    -0.382045
     303     O        2         3.046884     3.461457    -0.508341    -0.414573
     304     O        2         3.070598     3.445611    -0.516208    -0.375013
     305     O        2         3.053796     3.456370    -0.510167    -0.402574
     306     O        2         3.114895     3.400332    -0.515226    -0.285437
     307     O        2         3.085355     3.437912    -0.523267    -0.352557
     308     O        2         3.076601     3.444664    -0.521265    -0.368063
     309     Ce       1         5.918226     5.069849     1.011925     0.848377
     310     Ce       1         5.913702     5.073035     1.013263     0.840667
     311     Ce       1         5.831911     5.126233     1.041856     0.705677
     312     Ce       1         5.901212     5.074707     1.024081     0.826505
     313     O        2         3.124280     3.390333    -0.514613    -0.266052
     314     O        2         3.176228     3.353028    -0.529256    -0.176800
     315     O        2         3.086127     3.436678    -0.522806    -0.350551
     316     O        2         3.077413     3.441052    -0.518464    -0.363639
     317     O        2         3.050060     3.458658    -0.508718    -0.408598
     318     O        2         3.082418     3.438768    -0.521185    -0.356350
     319     O        2         3.161652     3.362012    -0.523664    -0.200360
     320     O        2         3.153526     3.369045    -0.522571    -0.215519
     321     Ce       1         5.921938     5.062081     1.015980     0.859857
     322     Ce       1         5.820434     5.135304     1.044262     0.685131
     323     Ce       1         5.825460     5.128866     1.045674     0.696594
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.721   5.946            0.775     -0.667
      2       O      2       6.000    2.734   2.929           -0.194      0.337
      3       O      2       6.000    2.641   3.015           -0.374      0.344
      4       O      2       6.000    2.752   2.915           -0.163      0.334
      5       O      2       6.000    2.688   2.980           -0.292      0.332
      6       O      2       6.000    2.638   3.014           -0.376      0.348
      7       O      2       6.000    2.754   2.913           -0.159      0.332
      8       O      2       6.000    2.673   2.990           -0.317      0.336
      9       O      2       6.000    2.758   2.914           -0.156      0.328
     10       Ce     1      12.000    6.637   6.026            0.612     -0.663
     11       Ce     1      12.000    6.731   5.952            0.779     -0.683
     12       Ce     1      12.000    6.637   6.027            0.610     -0.665
     13       Ce     1      12.000    6.720   5.950            0.770     -0.669
     14       O      2       6.000    2.677   2.986           -0.309      0.336
     15       O      2       6.000    2.670   2.993           -0.323      0.337
     16       O      2       6.000    2.674   2.991           -0.317      0.335
     17       O      2       6.000    2.680   2.989           -0.309      0.331
     18       O      2       6.000    2.619   3.029           -0.410      0.352
     19       O      2       6.000    2.684   2.980           -0.296      0.336
     20       O      2       6.000    2.670   2.995           -0.325      0.335
     21       O      2       6.000    2.681   2.985           -0.305      0.334
     22       Ce     1      12.000    6.724   5.967            0.757     -0.692
     23       Ce     1      12.000    6.719   5.971            0.748     -0.691
     24       Ce     1      12.000    6.689   5.999            0.690     -0.688
     25       Ce     1      12.000    6.718   5.949            0.770     -0.667
     26       O      2       6.000    2.764   2.906           -0.142      0.330
     27       O      2       6.000    2.823   2.844           -0.021      0.332
     28       O      2       6.000    2.672   2.992           -0.320      0.336
     29       O      2       6.000    2.706   2.952           -0.246      0.343
     30       O      2       6.000    2.745   2.924           -0.178      0.331
     31       O      2       6.000    2.679   2.987           -0.308      0.334
     32       O      2       6.000    2.835   2.835           -0.000      0.330
     33       O      2       6.000    2.719   2.942           -0.223      0.339
     34       Ce     1      12.000    6.636   6.033            0.604     -0.669
     35       Ce     1      12.000    5.994   6.665           -0.671     -0.660
     36       Ce     1      12.000    6.637   6.030            0.607     -0.667
     37       Ce     1      12.000    6.639   6.009            0.631     -0.648
     38       O      2       6.000    2.705   2.959           -0.254      0.336
     39       O      2       6.000    2.739   2.927           -0.188      0.335
     40       O      2       6.000    2.763   2.907           -0.144      0.331
     41       O      2       6.000    2.758   2.934           -0.176      0.308
     42       O      2       6.000    2.743   2.923           -0.180      0.333
     43       O      2       6.000    2.712   2.945           -0.233      0.343
     44       O      2       6.000    2.677   2.986           -0.310      0.337
     45       O      2       6.000    2.678   2.990           -0.312      0.332
     46       Ce     1      12.000    6.006   6.659           -0.654     -0.665
     47       Ce     1      12.000    6.643   6.023            0.620     -0.666
     48       Ce     1      12.000    6.745   5.820            0.925     -0.565
     49       Ce     1      12.000    6.700   5.973            0.727     -0.674
     50       O      2       6.000    2.640   3.011           -0.371      0.349
     51       O      2       6.000    2.670   2.993           -0.323      0.337
     52       O      2       6.000    2.683   2.986           -0.303      0.331
     53       O      2       6.000    2.671   2.992           -0.321      0.337
     54       O      2       6.000    2.661   2.999           -0.338      0.339
     55       O      2       6.000    2.680   2.986           -0.306      0.334
     56       O      2       6.000    2.746   2.922           -0.176      0.332
     57       O      2       6.000    2.671   2.993           -0.322      0.336
     58       Ce     1      12.000    6.641   6.029            0.612     -0.670
     59       Ce     1      12.000    6.638   6.032            0.607     -0.670
     60       Ce     1      12.000    6.634   6.030            0.604     -0.663
     61       Ce     1      12.000    6.674   5.990            0.685     -0.664
     62       O      2       6.000    2.712   2.948           -0.236      0.339
     63       O      2       6.000    2.728   2.969           -0.241      0.303
     64       O      2       6.000    2.794   2.904           -0.110      0.302
     65       O      2       6.000    2.711   2.981           -0.269      0.308
     66       O      2       6.000    2.772   2.899           -0.127      0.329
     67       O      2       6.000    2.648   3.008           -0.360      0.345
     68       O      2       6.000    2.752   2.914           -0.162      0.333
     69       Ce     1      12.000    6.738   5.831            0.907     -0.570
     70       Ce     1      12.000    6.725   5.843            0.882     -0.568
     71       Ce     1      12.000    6.728   5.963            0.764     -0.691
     72       Ce     1      12.000    6.644   6.005            0.639     -0.649
     73       O      2       6.000    2.660   2.999           -0.338      0.341
     74       O      2       6.000    2.718   2.942           -0.224      0.340
     75       O      2       6.000    2.679   2.987           -0.308      0.334
     76       O      2       6.000    2.719   2.943           -0.224      0.338
     77       O      2       6.000    2.719   2.942           -0.223      0.339
     78       O      2       6.000    2.671   2.992           -0.320      0.337
     79       O      2       6.000    2.758   2.914           -0.156      0.329
     80       O      2       6.000    2.764   2.906           -0.143      0.330
     81       Ce     1      12.000    6.712   5.980            0.732     -0.692
     82       Ce     1      12.000    6.004   6.657           -0.653     -0.661
     83       Ce     1      12.000    6.726   5.972            0.754     -0.698
     84       Ce     1      12.000    5.976   6.665           -0.689     -0.641
     85       O      2       6.000    2.767   2.902           -0.135      0.331
     86       O      2       6.000    2.620   3.026           -0.407      0.354
     87       O      2       6.000    2.748   2.920           -0.172      0.332
     88       O      2       6.000    2.747   2.921           -0.174      0.332
     89       O      2       6.000    2.747   2.924           -0.177      0.329
     90       O      2       6.000    2.753   2.916           -0.162      0.331
     91       O      2       6.000    2.677   2.989           -0.311      0.334
     92       O      2       6.000    2.689   2.983           -0.294      0.328
     93       Ce     1      12.000    5.998   6.661           -0.663     -0.659
     94       Ce     1      12.000    6.637   6.033            0.604     -0.669
     95       Ce     1      12.000    6.636   6.031            0.605     -0.667
     96       Ce     1      12.000    6.718   5.947            0.772     -0.665
     97       O      2       6.000    2.674   2.978           -0.303      0.348
     98       O      2       6.000    2.677   2.991           -0.314      0.333
     99       O      2       6.000    2.730   2.968           -0.238      0.302
    100       O      2       6.000    2.656   3.001           -0.345      0.343
    101       O      2       6.000    2.664   2.998           -0.334      0.339
    102       O      2       6.000    2.685   2.980           -0.296      0.335
    103       O      2       6.000    2.684   2.986           -0.302      0.330
    104       O      2       6.000    2.659   2.998           -0.339      0.343
    105       Ce     1      12.000    6.643   6.025            0.618     -0.668
    106       Ce     1      12.000    6.636   6.033            0.603     -0.669
    107       Ce     1      12.000    6.638   6.030            0.608     -0.668
    108       Ce     1      12.000    6.723   5.945            0.778     -0.668
    109       O      2       6.000    2.754   2.914           -0.160      0.333
    110       O      2       6.000    2.649   3.008           -0.359      0.344
    111       O      2       6.000    2.714   2.944           -0.230      0.341
    112       O      2       6.000    2.659   2.999           -0.340      0.341
    113       O      2       6.000    2.673   2.993           -0.320      0.333
    114       O      2       6.000    2.764   2.908           -0.143      0.328
    115       O      2       6.000    2.681   2.983           -0.302      0.336
    116       O      2       6.000    2.743   2.927           -0.183      0.330
    117       Ce     1      12.000    6.725   5.967            0.758     -0.691
    118       Ce     1      12.000    6.729   5.965            0.763     -0.694
    119       Ce     1      12.000    6.632   6.035            0.598     -0.667
    120       Ce     1      12.000    6.642   6.008            0.634     -0.649
    121       O      2       6.000    2.648   3.009           -0.361      0.343
    122       O      2       6.000    2.641   3.016           -0.375      0.343
    123       O      2       6.000    2.682   2.987           -0.305      0.331
    124       O      2       6.000    2.681   2.986           -0.306      0.333
    125       O      2       6.000    2.676   2.990           -0.314      0.334
    126       O      2       6.000    2.676   2.991           -0.315      0.334
    127       O      2       6.000    2.669   2.996           -0.327      0.335
    128       O      2       6.000    2.652   3.008           -0.355      0.340
    129       Ce     1      12.000    6.636   6.031            0.605     -0.668
    130       Ce     1      12.000    6.637   6.030            0.607     -0.668
    131       Ce     1      12.000    6.640   6.031            0.609     -0.671
    132       Ce     1      12.000    6.718   5.947            0.771     -0.666
    133       O      2       6.000    2.682   2.987           -0.304      0.331
    134       O      2       6.000    2.686   2.983           -0.297      0.331
    135       O      2       6.000    2.675   2.992           -0.317      0.332
    136       O      2       6.000    2.646   3.011           -0.365      0.343
    137       O      2       6.000    2.663   2.998           -0.335      0.338
    138       O      2       6.000    2.642   3.013           -0.371      0.345
    139       O      2       6.000    2.676   2.992           -0.316      0.332
    140       O      2       6.000    2.653   3.003           -0.350      0.344
    141       Ce     1      12.000    6.633   6.038            0.594     -0.671
    142       Ce     1      12.000    6.725   5.956            0.769     -0.682
    143       Ce     1      12.000    6.725   5.969            0.755     -0.694
    144       Ce     1      12.000    6.637   6.011            0.626     -0.648
    145       O      2       6.000    2.749   2.919           -0.170      0.332
    146       O      2       6.000    2.751   2.919           -0.167      0.330
    147       O      2       6.000    2.622   3.027           -0.405      0.351
    148       O      2       6.000    2.642   3.012           -0.371      0.346
    149       O      2       6.000    2.644   3.012           -0.368      0.343
    150       O      2       6.000    2.661   3.002           -0.341      0.337
    151       O      2       6.000    2.765   2.903           -0.139      0.332
    152       O      2       6.000    2.741   2.929           -0.188      0.330
    153       Ce     1      12.000    6.725   5.967            0.758     -0.692
    154       Ce     1      12.000    6.726   5.966            0.761     -0.692
    155       Ce     1      12.000    6.636   6.030            0.607     -0.666
    156       Ce     1      12.000    6.718   5.959            0.759     -0.676
    157       O      2       6.000    2.658   2.999           -0.341      0.343
    158       O      2       6.000    2.750   2.919           -0.169      0.330
    159       O      2       6.000    2.678   2.986           -0.308      0.335
    160       O      2       6.000    2.742   2.925           -0.183      0.332
    161       O      2       6.000    2.715   2.946           -0.231      0.340
    162       O      2       6.000    2.680   2.985           -0.305      0.334
    163       O      2       6.000    2.749   2.918           -0.170      0.333
    164       O      2       6.000    2.655   3.003           -0.347      0.342
    165       Ce     1      12.000    6.635   6.033            0.601     -0.668
    166       Ce     1      12.000    6.005   6.657           -0.652     -0.662
    167       Ce     1      12.000    6.634   6.033            0.601     -0.668
    168       Ce     1      12.000    6.717   5.961            0.756     -0.677
    169       O      2       6.000    2.694   2.965           -0.271      0.341
    170       O      2       6.000    2.730   2.967           -0.237      0.303
    171       O      2       6.000    2.675   2.990           -0.315      0.335
    172       O      2       6.000    2.678   2.986           -0.308      0.335
    173       O      2       6.000    2.670   2.994           -0.324      0.337
    174       O      2       6.000    2.683   2.986           -0.302      0.331
    175       O      2       6.000    2.680   2.983           -0.302      0.337
    176       O      2       6.000    2.653   3.001           -0.348      0.346
    177       Ce     1      12.000    6.636   6.032            0.604     -0.668
    178       Ce     1      12.000    6.644   6.024            0.620     -0.668
    179       Ce     1      12.000    6.638   6.027            0.611     -0.665
    180       Ce     1      12.000    6.699   5.860            0.839     -0.559
    181       O      2       6.000    2.699   2.960           -0.261      0.340
    182       O      2       6.000    2.746   2.921           -0.176      0.333
    183       O      2       6.000    2.674   2.992           -0.318      0.334
    184       O      2       6.000    2.699   2.955           -0.257      0.346
    185       O      2       6.000    2.760   2.911           -0.151      0.328
    186       O      2       6.000    2.683   2.986           -0.303      0.332
    187       O      2       6.000    2.740   2.928           -0.188      0.333
    188       O      2       6.000    2.647   3.008           -0.361      0.345
    189       Ce     1      12.000    6.719   5.973            0.746     -0.692
    190       Ce     1      12.000    6.007   6.656           -0.649     -0.663
    191       Ce     1      12.000    6.634   6.028            0.605     -0.662
    192       Ce     1      12.000    6.699   5.970            0.729     -0.669
    193       O      2       6.000    2.809   2.857           -0.048      0.334
    194       O      2       6.000    2.761   2.909           -0.148      0.329
    195       O      2       6.000    2.756   2.915           -0.159      0.329
    196       O      2       6.000    2.684   2.980           -0.296      0.335
    197       O      2       6.000    2.672   2.988           -0.316      0.340
    198       O      2       6.000    2.758   2.911           -0.153      0.331
    199       O      2       6.000    2.746   2.922           -0.176      0.332
    200       O      2       6.000    2.823   2.845           -0.023      0.332
    201       Ce     1      12.000    6.637   6.032            0.605     -0.669
    202       Ce     1      12.000    6.641   6.028            0.612     -0.669
    203       Ce     1      12.000    6.637   6.029            0.608     -0.666
    204       Ce     1      12.000    6.649   6.001            0.647     -0.650
    205       O      2       6.000    2.687   2.981           -0.294      0.332
    206       O      2       6.000    2.678   2.988           -0.311      0.334
    207       O      2       6.000    2.744   2.924           -0.180      0.332
    208       O      2       6.000    2.766   2.906           -0.140      0.328
    209       O      2       6.000    2.733   2.932           -0.199      0.334
    210       O      2       6.000    2.760   2.911           -0.151      0.329
    211       O      2       6.000    2.685   2.982           -0.297      0.333
    212       O      2       6.000    2.652   3.002           -0.350      0.346
    213       Ce     1      12.000    6.002   6.658           -0.656     -0.660
    214       Ce     1      12.000    6.635   6.035            0.600     -0.671
    215       Ce     1      12.000    6.638   6.028            0.610     -0.666
    216       Ce     1      12.000    6.717   5.955            0.763     -0.672
    217       O      2       6.000    2.671   2.993           -0.321      0.336
    218       O      2       6.000    2.669   2.993           -0.325      0.338
    219       O      2       6.000    2.673   2.990           -0.317      0.337
    220       O      2       6.000    2.676   2.990           -0.315      0.334
    221       O      2       6.000    2.655   3.004           -0.349      0.341
    222       O      2       6.000    2.678   2.987           -0.309      0.335
    223       O      2       6.000    2.654   3.004           -0.350      0.342
    224       O      2       6.000    2.682   2.986           -0.304      0.333
    225       Ce     1      12.000    6.699   5.992            0.707     -0.692
    226       Ce     1      12.000    6.637   6.032            0.605     -0.668
    227       Ce     1      12.000    6.635   6.033            0.602     -0.668
    228       Ce     1      12.000    6.645   6.005            0.641     -0.650
    229       O      2       6.000    2.652   3.007           -0.355      0.341
    230       O      2       6.000    2.682   2.987           -0.305      0.330
    231       O      2       6.000    2.671   2.996           -0.325      0.334
    232       O      2       6.000    2.669   2.997           -0.328      0.334
    233       O      2       6.000    2.672   2.991           -0.318      0.337
    234       O      2       6.000    2.645   3.012           -0.367      0.343
    235       O      2       6.000    2.627   3.022           -0.396      0.351
    236       O      2       6.000    2.675   2.990           -0.315      0.334
    237       Ce     1      12.000    6.634   6.034            0.600     -0.669
    238       Ce     1      12.000    6.720   5.971            0.748     -0.691
    239       Ce     1      12.000    6.634   6.033            0.602     -0.667
    240       Ce     1      12.000    6.703   5.968            0.735     -0.672
    241       O      2       6.000    2.665   2.998           -0.333      0.337
    242       O      2       6.000    2.673   2.993           -0.320      0.334
    243       O      2       6.000    2.750   2.920           -0.170      0.330
    244       O      2       6.000    2.743   2.926           -0.182      0.331
    245       O      2       6.000    2.718   2.941           -0.223      0.340
    246       O      2       6.000    2.720   2.942           -0.222      0.339
    247       O      2       6.000    2.678   2.989           -0.311      0.332
    248       O      2       6.000    2.650   3.004           -0.355      0.346
    249       Ce     1      12.000    6.004   6.659           -0.655     -0.664
    250       Ce     1      12.000    6.724   5.967            0.756     -0.691
    251       Ce     1      12.000    6.634   6.036            0.597     -0.670
    252       Ce     1      12.000    6.720   5.959            0.761     -0.679
    253       O      2       6.000    2.670   2.995           -0.324      0.335
    254       O      2       6.000    2.677   2.990           -0.312      0.333
    255       O      2       6.000    2.649   3.007           -0.358      0.344
    256       O      2       6.000    2.678   2.988           -0.310      0.334
    257       O      2       6.000    2.762   2.907           -0.145      0.331
    258       O      2       6.000    2.655   3.003           -0.348      0.341
    259       O      2       6.000    2.647   3.010           -0.363      0.343
    260       O      2       6.000    2.682   2.986           -0.304      0.332
    261       Ce     1      12.000    6.636   6.030            0.607     -0.666
    262       Ce     1      12.000    6.637   6.032            0.605     -0.669
    263       Ce     1      12.000    6.721   5.966            0.755     -0.687
    264       Ce     1      12.000    6.716   5.955            0.761     -0.670
    265       O      2       6.000    2.673   2.993           -0.319      0.334
    266       O      2       6.000    2.676   2.989           -0.313      0.335
    267       O      2       6.000    2.662   2.997           -0.335      0.341
    268       O      2       6.000    2.746   2.921           -0.175      0.333
    269       O      2       6.000    2.682   2.984           -0.302      0.334
    270       O      2       6.000    2.671   2.994           -0.323      0.335
    271       O      2       6.000    2.650   3.007           -0.357      0.344
    272       O      2       6.000    2.675   2.990           -0.316      0.335
    273       Ce     1      12.000    6.634   6.032            0.602     -0.665
    274       Ce     1      12.000    6.636   6.034            0.602     -0.671
    275       Ce     1      12.000    6.723   5.965            0.758     -0.689
    276       Ce     1      12.000    6.678   5.990            0.688     -0.668
    277       O      2       6.000    2.645   3.009           -0.365      0.346
    278       O      2       6.000    2.636   3.019           -0.383      0.346
    279       O      2       6.000    2.681   2.986           -0.305      0.333
    280       O      2       6.000    2.680   2.986           -0.306      0.334
    281       O      2       6.000    2.689   2.980           -0.291      0.331
    282       O      2       6.000    2.675   2.989           -0.314      0.335
    283       O      2       6.000    2.679   2.991           -0.311      0.330
    284       O      2       6.000    2.652   3.006           -0.354      0.341
    285       Ce     1      12.000    6.638   6.031            0.607     -0.669
    286       Ce     1      12.000    6.636   6.034            0.603     -0.670
    287       Ce     1      12.000    6.634   6.032            0.603     -0.666
    288       Ce     1      12.000    6.700   5.974            0.725     -0.674
    289       O      2       6.000    2.662   2.999           -0.337      0.339
    290       O      2       6.000    2.681   2.985           -0.304      0.334
    291       O      2       6.000    2.744   2.923           -0.179      0.334
    292       O      2       6.000    2.653   3.005           -0.352      0.343
    293       O      2       6.000    2.689   2.981           -0.293      0.330
    294       O      2       6.000    2.681   2.986           -0.305      0.334
    295       O      2       6.000    2.676   2.992           -0.316      0.332
    296       O      2       6.000    2.648   3.007           -0.359      0.345
    297       Ce     1      12.000    6.646   6.022            0.624     -0.669
    298       Ce     1      12.000    6.641   6.032            0.609     -0.673
    299       Ce     1      12.000    6.639   6.030            0.609     -0.670
    300       Ce     1      12.000    6.721   5.952            0.769     -0.672
    301       O      2       6.000    2.650   3.009           -0.359      0.341
    302       O      2       6.000    2.666   2.995           -0.329      0.338
    303       O      2       6.000    2.650   3.007           -0.356      0.343
    304       O      2       6.000    2.672   2.994           -0.323      0.334
    305       O      2       6.000    2.657   3.003           -0.346      0.340
    306       O      2       6.000    2.708   2.953           -0.245      0.339
    307       O      2       6.000    2.682   2.987           -0.305      0.332
    308       O      2       6.000    2.674   2.993           -0.319      0.333
    309       Ce     1      12.000    6.724   5.969            0.755     -0.693
    310       Ce     1      12.000    6.717   5.982            0.736     -0.699
    311       Ce     1      12.000    6.638   6.030            0.608     -0.669
    312       Ce     1      12.000    6.710   5.961            0.749     -0.671
    313       O      2       6.000    2.716   2.944           -0.228      0.340
    314       O      2       6.000    2.759   2.913           -0.154      0.328
    315       O      2       6.000    2.682   2.985           -0.303      0.332
    316       O      2       6.000    2.676   2.989           -0.313      0.335
    317       O      2       6.000    2.653   3.004           -0.351      0.343
    318       O      2       6.000    2.680   2.987           -0.307      0.333
    319       O      2       6.000    2.747   2.920           -0.173      0.333
    320       O      2       6.000    2.740   2.927           -0.187      0.333
    321       Ce     1      12.000    6.726   5.965            0.761     -0.691
    322       Ce     1      12.000    6.632   6.033            0.599     -0.665
    323       Ce     1      12.000    6.634   6.036            0.598     -0.670

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.098888062932019

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.0988880629
  Internal Pressure [bar]    =      7002.4096862209
  Real energy change         =        -0.3281015812
  Predicted change in energy =        -0.2420527848
  Scaling factor             =         0.0000000000
  Step size                  =         0.6315959545
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              760.771

  Convergence check :
  Max. step size             =         0.6315959545
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0360362383
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0254013284
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0029403222
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      7001.3964362209
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4756.847216
 CELL| Vector a [angstrom]:      16.820     0.000     0.000   |a| =    16.819796
 CELL| Vector b [angstrom]:      -0.002    16.816     0.000   |b| =    16.815636
 CELL| Vector c [angstrom]:       0.013     0.012    16.818   |c| =    16.818429
 CELL| Angle (b,c), alpha [degree]:                                    89.958878
 CELL| Angle (a,c), beta  [degree]:                                    89.955604
 CELL| Angle (a,b), gamma [degree]:                                    90.005928
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1953314          cutoff [a.u.]          250.00
 count for grid        2:        1174594          cutoff [a.u.]           83.33
 count for grid        3:         903101          cutoff [a.u.]           27.78
 count for grid        4:         583808          cutoff [a.u.]            9.26
 total gridlevel count  :        4614817

 PW_GRID| Information for grid number                                         13
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2322E-02     Volume (a.u.^3)     32100.7966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         14
 PW_GRID| Number of the reference grid                                        13
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1305E-01     Volume (a.u.^3)     32100.7966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         15
 PW_GRID| Number of the reference grid                                        13
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7609E-01     Volume (a.u.^3)     32100.7966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         16
 PW_GRID| Number of the reference grid                                        13
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3523         Volume (a.u.^3)     32100.7966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         13
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         14
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         15
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         16
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   15.1     0.00020257     -7649.7694057936 -7.65E+03
     2 OT DIIS     0.80E-01   25.9     0.00016008     -7649.8240389381 -5.46E-02
     3 OT DIIS     0.80E-01   25.9     0.00012073     -7649.8953919308 -7.14E-02
     4 OT DIIS     0.80E-01   26.1     0.00008701     -7649.9718818664 -7.65E-02
     5 OT DIIS     0.80E-01   26.1     0.00006800     -7650.0201933896 -4.83E-02
     6 OT DIIS     0.80E-01   26.1     0.00005065     -7650.0609582680 -4.08E-02
     7 OT DIIS     0.80E-01   26.1     0.00003817     -7650.0875755110 -2.66E-02
     8 OT DIIS     0.80E-01   26.1     0.00002851     -7650.1032892439 -1.57E-02
     9 OT DIIS     0.80E-01   26.3     0.00002418     -7650.1094921817 -6.20E-03
    10 OT DIIS     0.80E-01   26.1     0.00002005     -7650.1151385327 -5.65E-03
    11 OT DIIS     0.80E-01   26.3     0.00001727     -7650.1189661942 -3.83E-03
    12 OT DIIS     0.80E-01   26.1     0.00001512     -7650.1221356947 -3.17E-03
    13 OT DIIS     0.80E-01   26.3     0.00001343     -7650.1247115507 -2.58E-03
    14 OT DIIS     0.80E-01   26.6     0.00001227     -7650.1265065787 -1.80E-03
    15 OT DIIS     0.80E-01   26.3     0.00001146     -7650.1278575121 -1.35E-03
    16 OT DIIS     0.80E-01   26.3     0.00001047     -7650.1294688139 -1.61E-03
    17 OT DIIS     0.80E-01   26.3     0.00000964     -7650.1309415563 -1.47E-03

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


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000003351
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4492.82121262546389
  Hartree energy:                                            6465.28921567028556
  Exchange-correlation energy:                              -1320.47408148796876

  Total energy:                                             -7650.13094155629642

  outer SCF iter =    1 RMS gradient =   0.96E-05 energy =      -7650.1309415563
  outer SCF loop converged in   1 iterations or   17 steps


  Integrated absolute spin density  :                             159.4405905645
  Ideal and single determinant S**2 :                    2.000000      66.855525

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_3.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_3.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.928557     5.043963     1.027480     0.884593
       2     O        2         3.119522     3.395305    -0.514828    -0.275783
       3     O        2         3.029981     3.477749    -0.507730    -0.447768
       4     O        2         3.142037     3.377418    -0.519455    -0.235381
       5     O        2         3.085974     3.440113    -0.526087    -0.354139
       6     O        2         3.023050     3.479809    -0.502859    -0.456759
       7     O        2         3.168406     3.360048    -0.528454    -0.191642
       8     O        2         3.068831     3.449880    -0.518712    -0.381049
       9     O        2         3.186488     3.343371    -0.529859    -0.156883
      10     Ce       1         5.837133     5.113434     1.049433     0.723699
      11     Ce       1         5.932819     5.044193     1.022988     0.888626
      12     Ce       1         5.830828     5.118447     1.050725     0.712381
      13     Ce       1         5.928782     5.040329     1.030889     0.888453
      14     O        2         3.073425     3.445984    -0.519409    -0.372559
      15     O        2         3.065181     3.453322    -0.518503    -0.388140
      16     O        2         3.072706     3.448865    -0.521571    -0.376159
      17     O        2         3.075809     3.446878    -0.522687    -0.371069
      18     O        2         3.002082     3.494375    -0.496457    -0.492293
      19     O        2         3.083116     3.438901    -0.522017    -0.355784
      20     O        2         3.049267     3.463213    -0.512480    -0.413945
      21     O        2         3.077396     3.445862    -0.523258    -0.368466
      22     Ce       1         5.935205     5.047145     1.017650     0.888060
      23     Ce       1         5.932857     5.049641     1.017502     0.883216
      24     Ce       1         5.912782     5.066024     1.021194     0.846759
      25     Ce       1         5.931625     5.041732     1.026643     0.889892
      26     O        2         3.175895     3.355164    -0.531059    -0.179269
      27     O        2         3.258731     3.269788    -0.528519    -0.011057
      28     O        2         3.068383     3.452511    -0.520894    -0.384128
      29     O        2         3.101679     3.412095    -0.513774    -0.310415
      30     O        2         3.158067     3.373315    -0.531382    -0.215248
      31     O        2         3.074975     3.447724    -0.522699    -0.372749
      32     O        2         3.254897     3.272226    -0.527123    -0.017329
      33     O        2         3.126526     3.392342    -0.518868    -0.265816
      34     Ce       1         5.842210     5.110809     1.046980     0.731401
      35     Ce       1         5.148235     5.788050     1.063715    -0.639815
      36     Ce       1         5.835007     5.116553     1.048440     0.718455
      37     Ce       1         5.841743     5.101614     1.056643     0.740129
      38     O        2         3.113894     3.412252    -0.526146    -0.298358
      39     O        2         3.146146     3.380291    -0.526437    -0.234145
      40     O        2         3.169696     3.357498    -0.527194    -0.187803
      41     O        2         3.174610     3.381922    -0.556531    -0.207312
      42     O        2         3.138166     3.384253    -0.522420    -0.246087
      43     O        2         3.118077     3.392753    -0.510830    -0.274676
      44     O        2         3.079175     3.442328    -0.521503    -0.363154
      45     O        2         3.069177     3.452463    -0.521640    -0.383286
      46     Ce       1         5.162064     5.770752     1.067185    -0.608688
      47     Ce       1         5.840085     5.107616     1.052299     0.732469
      48     Ce       1         6.017525     5.043942     0.938533     0.973582
      49     Ce       1         5.940658     5.041025     1.018317     0.899633
      50     O        2         3.020689     3.480616    -0.501304    -0.459927
      51     O        2         3.061571     3.455210    -0.516781    -0.393639
      52     O        2         3.075148     3.446203    -0.521351    -0.371055
      53     O        2         3.066413     3.453036    -0.519449    -0.386624
      54     O        2         3.053476     3.462762    -0.516238    -0.409286
      55     O        2         3.072783     3.447442    -0.520225    -0.374659
      56     O        2         3.158115     3.370079    -0.528194    -0.211965
      57     O        2         3.065129     3.454180    -0.519309    -0.389051
      58     Ce       1         5.847262     5.107327     1.045412     0.739935
      59     Ce       1         5.834639     5.116010     1.049350     0.718629
      60     Ce       1         5.838333     5.115449     1.046218     0.722884
      61     Ce       1         5.896176     5.069283     1.034541     0.826894
      62     O        2         3.118435     3.398010    -0.516445    -0.279574
      63     O        2         3.128946     3.432058    -0.561004    -0.303112
      64     O        2         3.214661     3.351031    -0.565692    -0.136371
      65     O        2         3.106106     3.447006    -0.553112    -0.340901
      66     O        2         3.198177     3.328316    -0.526493    -0.130139
      67     O        2         3.038755     3.467775    -0.506530    -0.429020
      68     O        2         3.161722     3.364602    -0.526324    -0.202881
      69     Ce       1         6.012886     5.047265     0.939848     0.965621
      70     Ce       1         6.009109     5.051923     0.938968     0.957186
      71     Ce       1         5.925639     5.048038     1.026322     0.877601
      72     Ce       1         5.865010     5.077533     1.057457     0.787477
      73     O        2         3.048608     3.463278    -0.511885    -0.414670
      74     O        2         3.122279     3.393227    -0.515506    -0.270948
      75     O        2         3.073889     3.446619    -0.520509    -0.372730
      76     O        2         3.134250     3.381281    -0.515531    -0.247031
      77     O        2         3.111680     3.405426    -0.517107    -0.293746
      78     O        2         3.069110     3.446436    -0.515546    -0.377326
      79     O        2         3.171201     3.357899    -0.529101    -0.186698
      80     O        2         3.179952     3.350888    -0.530840    -0.170936
      81     Ce       1         5.921925     5.058923     1.019152     0.863001
      82     Ce       1         5.167985     5.770667     1.061348    -0.602681
      83     Ce       1         5.925104     5.050745     1.024152     0.874359
      84     Ce       1         5.140996     5.790162     1.068842    -0.649166
      85     O        2         3.193083     3.335756    -0.528839    -0.142673
      86     O        2         3.007274     3.490749    -0.498023    -0.483476
      87     O        2         3.158054     3.368139    -0.526193    -0.210086
      88     O        2         3.155852     3.372576    -0.528428    -0.216725
      89     O        2         3.155557     3.373735    -0.529292    -0.218178
      90     O        2         3.173542     3.353622    -0.527164    -0.180079
      91     O        2         3.069057     3.451167    -0.520224    -0.382111
      92     O        2         3.088341     3.440120    -0.528462    -0.351779
      93     Ce       1         5.155037     5.781750     1.063213    -0.626712
      94     Ce       1         5.838610     5.112333     1.049057     0.726277
      95     Ce       1         5.824945     5.123613     1.051442     0.701332
      96     Ce       1         5.932193     5.037791     1.030016     0.894402
      97     O        2         3.080945     3.430968    -0.511914    -0.350023
      98     O        2         3.069329     3.450302    -0.519631    -0.380972
      99     O        2         3.131702     3.428489    -0.560191    -0.296786
     100     O        2         3.050032     3.463147    -0.513179    -0.413115
     101     O        2         3.049982     3.464351    -0.514333    -0.414369
     102     O        2         3.087801     3.435798    -0.523599    -0.347997
     103     O        2         3.079124     3.445957    -0.525081    -0.366833
     104     O        2         3.050180     3.458542    -0.508722    -0.408362
     105     Ce       1         5.854662     5.095016     1.050322     0.759645
     106     Ce       1         5.838985     5.113236     1.047778     0.725749
     107     Ce       1         5.842155     5.110667     1.047177     0.731488
     108     Ce       1         5.928522     5.044512     1.026966     0.884010
     109     O        2         3.165868     3.359584    -0.525451    -0.193716
     110     O        2         3.036355     3.471860    -0.508215    -0.435505
     111     O        2         3.117839     3.397482    -0.515321    -0.279643
     112     O        2         3.047148     3.463052    -0.510200    -0.415905
     113     O        2         3.071004     3.451737    -0.522741    -0.380733
     114     O        2         3.182939     3.347619    -0.530558    -0.164679
     115     O        2         3.079731     3.442679    -0.522409    -0.362948
     116     O        2         3.150905     3.379688    -0.530593    -0.228783
     117     Ce       1         5.927285     5.053389     1.019326     0.873896
     118     Ce       1         5.934465     5.051362     1.014173     0.883102
     119     Ce       1         5.835990     5.113524     1.050486     0.722466
     120     Ce       1         5.843643     5.102385     1.053972     0.741258
     121     O        2         3.035804     3.473861    -0.509665    -0.438057
     122     O        2         3.029885     3.478326    -0.508211    -0.448442
     123     O        2         3.077620     3.447047    -0.524667    -0.369428
     124     O        2         3.074896     3.447877    -0.522772    -0.372981
     125     O        2         3.069406     3.451068    -0.520475    -0.381662
     126     O        2         3.067239     3.454681    -0.521920    -0.387442
     127     O        2         3.063299     3.456278    -0.519576    -0.392979
     128     O        2         3.040820     3.470734    -0.511553    -0.429914
     129     Ce       1         5.851674     5.104054     1.044272     0.747620
     130     Ce       1         5.850747     5.104093     1.045160     0.746654
     131     Ce       1         5.849839     5.107120     1.043041     0.742718
     132     Ce       1         5.927127     5.042508     1.030366     0.884619
     133     O        2         3.074526     3.448452    -0.522978    -0.373926
     134     O        2         3.083946     3.442663    -0.526609    -0.358717
     135     O        2         3.065886     3.456319    -0.522205    -0.390433
     136     O        2         3.035123     3.473460    -0.508583    -0.438337
     137     O        2         3.051922     3.462265    -0.514187    -0.410343
     138     O        2         3.031500     3.476262    -0.507762    -0.444763
     139     O        2         3.065035     3.454280    -0.519315    -0.389245
     140     O        2         3.048588     3.464037    -0.512626    -0.415449
     141     Ce       1         5.845375     5.110303     1.044322     0.735072
     142     Ce       1         5.936915     5.043411     1.019674     0.893504
     143     Ce       1         5.931457     5.048340     1.020203     0.883116
     144     Ce       1         5.839264     5.098547     1.062189     0.740717
     145     O        2         3.160103     3.366606    -0.526709    -0.206503
     146     O        2         3.172499     3.355246    -0.527745    -0.182747
     147     O        2         3.006070     3.491688    -0.497758    -0.485617
     148     O        2         3.031018     3.474693    -0.505711    -0.443675
     149     O        2         3.033809     3.473979    -0.507789    -0.440170
     150     O        2         3.050346     3.464350    -0.514695    -0.414004
     151     O        2         3.172361     3.350218    -0.522579    -0.177857
     152     O        2         3.148719     3.376480    -0.525199    -0.227761
     153     Ce       1         5.938161     5.046251     1.015588     0.891910
     154     Ce       1         5.927496     5.051601     1.020903     0.875895
     155     Ce       1         5.838339     5.108779     1.052882     0.729560
     156     Ce       1         5.929609     5.046212     1.024179     0.883396
     157     O        2         3.051315     3.462011    -0.513327    -0.410696
     158     O        2         3.163436     3.365042    -0.528478    -0.201607
     159     O        2         3.077775     3.445818    -0.523593    -0.368043
     160     O        2         3.148442     3.376768    -0.525210    -0.228326
     161     O        2         3.102886     3.411322    -0.514207    -0.308436
     162     O        2         3.078029     3.445375    -0.523404    -0.367347
     163     O        2         3.168036     3.358141    -0.526177    -0.190105
     164     O        2         3.045064     3.467298    -0.512362    -0.422234
     165     Ce       1         5.841725     5.110296     1.047979     0.731429
     166     Ce       1         5.159860     5.777153     1.062987    -0.617293
     167     Ce       1         5.833821     5.119631     1.046548     0.714190
     168     Ce       1         5.928706     5.048068     1.023226     0.880637
     169     O        2         3.104936     3.416019    -0.520955    -0.311084
     170     O        2         3.133554     3.427839    -0.561393    -0.294285
     171     O        2         3.070405     3.450643    -0.521047    -0.380238
     172     O        2         3.081056     3.443261    -0.524317    -0.362206
     173     O        2         3.054165     3.462932    -0.517097    -0.408768
     174     O        2         3.067201     3.452607    -0.519808    -0.385407
     175     O        2         3.079105     3.440189    -0.519294    -0.361084
     176     O        2         3.045591     3.461730    -0.507322    -0.416139
     177     Ce       1         5.848348     5.106957     1.044695     0.741391
     178     Ce       1         5.850750     5.097923     1.051327     0.752827
     179     Ce       1         5.843692     5.107348     1.048959     0.736344
     180     Ce       1         5.989451     5.067886     0.942663     0.921564
     181     O        2         3.088426     3.423804    -0.512230    -0.335378
     182     O        2         3.160283     3.363694    -0.523976    -0.203411
     183     O        2         3.065251     3.452759    -0.518010    -0.387508
     184     O        2         3.090079     3.416926    -0.507005    -0.326848
     185     O        2         3.179516     3.350618    -0.530134    -0.171102
     186     O        2         3.080057     3.444218    -0.524275    -0.364162
     187     O        2         3.147260     3.378133    -0.525392    -0.230873
     188     O        2         3.037835     3.469986    -0.507821    -0.432151
     189     Ce       1         5.927871     5.053951     1.018178     0.873919
     190     Ce       1         5.168424     5.768959     1.062617    -0.600535
     191     Ce       1         5.837124     5.113755     1.049121     0.723369
     192     Ce       1         5.917555     5.053514     1.028931     0.864040
     193     O        2         3.207061     3.315141    -0.522202    -0.108081
     194     O        2         3.176057     3.353484    -0.529541    -0.177427
     195     O        2         3.174882     3.354571    -0.529452    -0.179689
     196     O        2         3.083589     3.440514    -0.524103    -0.356924
     197     O        2         3.064561     3.451678    -0.516239    -0.387117
     198     O        2         3.167460     3.359529    -0.526989    -0.192069
     199     O        2         3.146515     3.379720    -0.526235    -0.233205
     200     O        2         3.255163     3.275304    -0.530467    -0.020141
     201     Ce       1         5.846989     5.106749     1.046261     0.740240
     202     Ce       1         5.852613     5.101665     1.045723     0.750948
     203     Ce       1         5.831110     5.118957     1.049934     0.712153
     204     Ce       1         5.856485     5.085353     1.058163     0.771132
     205     O        2         3.082734     3.442411    -0.525145    -0.359677
     206     O        2         3.072342     3.449767    -0.522110    -0.377425
     207     O        2         3.153061     3.371789    -0.524850    -0.218729
     208     O        2         3.180523     3.349553    -0.530076    -0.169030
     209     O        2         3.136931     3.387157    -0.524087    -0.250226
     210     O        2         3.178469     3.350877    -0.529346    -0.172408
     211     O        2         3.082029     3.442119    -0.524148    -0.360090
     212     O        2         3.047057     3.460901    -0.507958    -0.413843
     213     Ce       1         5.161577     5.774107     1.064316    -0.612530
     214     Ce       1         5.836830     5.114417     1.048753     0.722413
     215     Ce       1         5.827519     5.117466     1.055015     0.710053
     216     Ce       1         5.927681     5.047959     1.024360     0.879722
     217     O        2         3.059720     3.456225    -0.515945    -0.396505
     218     O        2         3.070545     3.450224    -0.520770    -0.379679
     219     O        2         3.067118     3.450573    -0.517690    -0.383455
     220     O        2         3.074824     3.448530    -0.523354    -0.373705
     221     O        2         3.023035     3.480132    -0.503167    -0.457096
     222     O        2         3.073607     3.448360    -0.521967    -0.374753
     223     O        2         3.045686     3.465496    -0.511182    -0.419810
     224     O        2         3.076861     3.446744    -0.523605    -0.369883
     225     Ce       1         5.924268     5.058860     1.016872     0.865408
     226     Ce       1         5.849717     5.107429     1.042854     0.742288
     227     Ce       1         5.839781     5.112685     1.047534     0.727097
     228     Ce       1         5.865826     5.084006     1.050168     0.781819
     229     O        2         3.036768     3.475208    -0.511977    -0.438440
     230     O        2         3.065625     3.454520    -0.520145    -0.388895
     231     O        2         3.062917     3.457157    -0.520074    -0.394240
     232     O        2         3.063578     3.458005    -0.521583    -0.394426
     233     O        2         3.067826     3.451369    -0.519195    -0.383543
     234     O        2         3.031659     3.475893    -0.507552    -0.444234
     235     O        2         3.011567     3.489256    -0.500822    -0.477689
     236     O        2         3.064604     3.454412    -0.519015    -0.389808
     237     Ce       1         5.844160     5.108097     1.047744     0.736063
     238     Ce       1         5.933823     5.050732     1.015445     0.883092
     239     Ce       1         5.849829     5.109118     1.041054     0.740711
     240     Ce       1         5.927449     5.048761     1.023790     0.878688
     241     O        2         3.052555     3.464239    -0.516793    -0.411684
     242     O        2         3.068832     3.452433    -0.521264    -0.383601
     243     O        2         3.157993     3.369742    -0.527735    -0.211749
     244     O        2         3.158147     3.368955    -0.527102    -0.210809
     245     O        2         3.118439     3.396924    -0.515363    -0.278485
     246     O        2         3.127018     3.390895    -0.517912    -0.263877
     247     O        2         3.074542     3.448187    -0.522729    -0.373645
     248     O        2         3.046068     3.465198    -0.511266    -0.419130
     249     Ce       1         5.158545     5.781030     1.060426    -0.622485
     250     Ce       1         5.928011     5.051798     1.020191     0.876213
     251     Ce       1         5.836035     5.113402     1.050563     0.722633
     252     Ce       1         5.935240     5.041820     1.022940     0.893420
     253     O        2         3.067771     3.452790    -0.520561    -0.385020
     254     O        2         3.069431     3.451554    -0.520985    -0.382123
     255     O        2         3.042760     3.468235    -0.510995    -0.425474
     256     O        2         3.074357     3.448737    -0.523094    -0.374381
     257     O        2         3.174391     3.352411    -0.526802    -0.178021
     258     O        2         3.046119     3.466100    -0.512219    -0.419980
     259     O        2         3.034975     3.473657    -0.508632    -0.438683
     260     O        2         3.071746     3.448819    -0.520565    -0.377073
     261     Ce       1         5.839859     5.110326     1.049815     0.729534
     262     Ce       1         5.844907     5.107346     1.047746     0.737561
     263     Ce       1         5.932831     5.048910     1.018259     0.883920
     264     Ce       1         5.938016     5.036946     1.025038     0.901071
     265     O        2         3.057812     3.458422    -0.516234    -0.400610
     266     O        2         3.070010     3.451546    -0.521555    -0.381536
     267     O        2         3.046314     3.464437    -0.510751    -0.418123
     268     O        2         3.153600     3.371091    -0.524692    -0.217491
     269     O        2         3.083359     3.441931    -0.525291    -0.358572
     270     O        2         3.064967     3.454379    -0.519347    -0.389412
     271     O        2         3.040123     3.469683    -0.509806    -0.429560
     272     O        2         3.067518     3.452849    -0.520367    -0.385331
     273     Ce       1         5.843575     5.111429     1.044996     0.732145
     274     Ce       1         5.844775     5.110704     1.044521     0.734070
     275     Ce       1         5.926673     5.050824     1.022503     0.875849
     276     Ce       1         5.918666     5.054830     1.026504     0.863837
     277     O        2         3.035808     3.472697    -0.508505    -0.436888
     278     O        2         3.023426     3.482721    -0.506147    -0.459294
     279     O        2         3.077572     3.445284    -0.522856    -0.367712
     280     O        2         3.071597     3.448935    -0.520532    -0.377338
     281     O        2         3.087718     3.439912    -0.527630    -0.352194
     282     O        2         3.064299     3.453903    -0.518202    -0.389603
     283     O        2         3.071699     3.453028    -0.524727    -0.381328
     284     O        2         3.040124     3.470289    -0.510413    -0.430165
     285     Ce       1         5.838518     5.107177     1.054305     0.731341
     286     Ce       1         5.842702     5.109676     1.047622     0.733026
     287     Ce       1         5.849529     5.105034     1.045438     0.744495
     288     Ce       1         5.931250     5.048681     1.020069     0.882570
     289     O        2         3.039256     3.469438    -0.508694    -0.430182
     290     O        2         3.078370     3.444072    -0.522442    -0.365702
     291     O        2         3.157134     3.369851    -0.526985    -0.212717
     292     O        2         3.039799     3.469841    -0.509640    -0.430042
     293     O        2         3.088065     3.440125    -0.528191    -0.352060
     294     O        2         3.072215     3.450463    -0.522678    -0.378247
     295     O        2         3.070656     3.452204    -0.522859    -0.381548
     296     O        2         3.034999     3.472391    -0.507390    -0.437392
     297     Ce       1         5.852735     5.104125     1.043140     0.748610
     298     Ce       1         5.847980     5.102776     1.049244     0.745204
     299     Ce       1         5.850598     5.105706     1.043696     0.744891
     300     Ce       1         5.934855     5.042130     1.023015     0.892725
     301     O        2         3.041999     3.472546    -0.514545    -0.430547
     302     O        2         3.057145     3.458462    -0.515607    -0.401317
     303     O        2         3.038440     3.470859    -0.509299    -0.432419
     304     O        2         3.064183     3.453968    -0.518151    -0.389786
     305     O        2         3.044780     3.466527    -0.511307    -0.421747
     306     O        2         3.106942     3.410282    -0.517224    -0.303340
     307     O        2         3.064578     3.455288    -0.519866    -0.390710
     308     O        2         3.066518     3.455569    -0.522087    -0.389051
     309     Ce       1         5.927778     5.055234     1.016988     0.872544
     310     Ce       1         5.932243     5.052547     1.015210     0.879696
     311     Ce       1         5.847070     5.109351     1.043579     0.737719
     312     Ce       1         5.924618     5.048950     1.026432     0.875667
     313     O        2         3.111906     3.404002    -0.515908    -0.292097
     314     O        2         3.168013     3.361446    -0.529459    -0.193433
     315     O        2         3.074934     3.447584    -0.522518    -0.372650
     316     O        2         3.070471     3.449324    -0.519795    -0.378854
     317     O        2         3.047281     3.465151    -0.512432    -0.417870
     318     O        2         3.076378     3.446690    -0.523067    -0.370312
     319     O        2         3.158062     3.368088    -0.526150    -0.210026
     320     O        2         3.157395     3.369733    -0.527128    -0.212338
     321     Ce       1         5.932078     5.046740     1.021182     0.885338
     322     Ce       1         5.834719     5.118446     1.046835     0.716273
     323     Ce       1         5.838336     5.113840     1.047823     0.724496
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.729   5.927            0.801     -0.656
      2       O      2       6.000    2.712   2.949           -0.236      0.339
      3       O      2       6.000    2.638   3.024           -0.386      0.338
      4       O      2       6.000    2.731   2.933           -0.202      0.336
      5       O      2       6.000    2.682   2.988           -0.307      0.330
      6       O      2       6.000    2.631   3.025           -0.393      0.344
      7       O      2       6.000    2.752   2.919           -0.166      0.329
      8       O      2       6.000    2.670   2.998           -0.329      0.332
      9       O      2       6.000    2.770   2.907           -0.136      0.323
     10       Ce     1      12.000    6.647   6.011            0.637     -0.658
     11       Ce     1      12.000    6.736   5.939            0.797     -0.675
     12       Ce     1      12.000    6.649   6.011            0.638     -0.659
     13       Ce     1      12.000    6.728   5.930            0.798     -0.658
     14       O      2       6.000    2.672   2.994           -0.322      0.334
     15       O      2       6.000    2.665   3.001           -0.336      0.334
     16       O      2       6.000    2.672   2.997           -0.325      0.331
     17       O      2       6.000    2.676   2.996           -0.320      0.328
     18       O      2       6.000    2.615   3.038           -0.423      0.348
     19       O      2       6.000    2.680   2.987           -0.307      0.333
     20       O      2       6.000    2.653   3.009           -0.356      0.337
     21       O      2       6.000    2.675   2.994           -0.319      0.332
     22       Ce     1      12.000    6.732   5.954            0.778     -0.686
     23       Ce     1      12.000    6.729   5.955            0.774     -0.685
     24       Ce     1      12.000    6.719   5.971            0.748     -0.690
     25       Ce     1      12.000    6.727   5.929            0.798     -0.656
     26       O      2       6.000    2.759   2.914           -0.155      0.327
     27       O      2       6.000    2.830   2.841           -0.011      0.328
     28       O      2       6.000    2.668   3.000           -0.332      0.332
     29       O      2       6.000    2.697   2.964           -0.267      0.338
     30       O      2       6.000    2.744   2.930           -0.186      0.327
     31       O      2       6.000    2.673   2.996           -0.323      0.331
     32       O      2       6.000    2.829   2.843           -0.014      0.329
     33       O      2       6.000    2.719   2.947           -0.228      0.335
     34       Ce     1      12.000    6.648   6.017            0.631     -0.665
     35       Ce     1      12.000    5.985   6.668           -0.683     -0.653
     36       Ce     1      12.000    6.646   6.015            0.630     -0.661
     37       Ce     1      12.000    6.648   5.990            0.658     -0.637
     38       O      2       6.000    2.703   2.962           -0.259      0.335
     39       O      2       6.000    2.733   2.936           -0.203      0.331
     40       O      2       6.000    2.755   2.918           -0.163      0.327
     41       O      2       6.000    2.759   2.939           -0.180      0.301
     42       O      2       6.000    2.728   2.939           -0.211      0.333
     43       O      2       6.000    2.712   2.948           -0.235      0.340
     44       O      2       6.000    2.676   2.991           -0.315      0.332
     45       O      2       6.000    2.669   3.001           -0.332      0.330
     46       Ce     1      12.000    5.996   6.661           -0.665     -0.657
     47       Ce     1      12.000    6.654   6.005            0.648     -0.659
     48       Ce     1      12.000    6.742   5.821            0.920     -0.563
     49       Ce     1      12.000    6.731   5.940            0.791     -0.670
     50       O      2       6.000    2.628   3.024           -0.396      0.348
     51       O      2       6.000    2.663   3.003           -0.340      0.334
     52       O      2       6.000    2.676   2.995           -0.319      0.329
     53       O      2       6.000    2.666   3.000           -0.334      0.334
     54       O      2       6.000    2.656   3.008           -0.353      0.336
     55       O      2       6.000    2.672   2.996           -0.324      0.333
     56       O      2       6.000    2.744   2.928           -0.184      0.328
     57       O      2       6.000    2.666   3.002           -0.337      0.332
     58       Ce     1      12.000    6.655   6.012            0.643     -0.667
     59       Ce     1      12.000    6.651   6.014            0.637     -0.665
     60       Ce     1      12.000    6.646   6.013            0.633     -0.659
     61       Ce     1      12.000    6.702   5.959            0.743     -0.661
     62       O      2       6.000    2.713   2.953           -0.241      0.334
     63       O      2       6.000    2.718   2.982           -0.264      0.300
     64       O      2       6.000    2.792   2.912           -0.120      0.296
     65       O      2       6.000    2.699   2.995           -0.296      0.306
     66       O      2       6.000    2.780   2.894           -0.114      0.327
     67       O      2       6.000    2.645   3.014           -0.370      0.341
     68       O      2       6.000    2.747   2.923           -0.177      0.330
     69       Ce     1      12.000    6.735   5.832            0.903     -0.568
     70       Ce     1      12.000    6.720   5.847            0.874     -0.567
     71       Ce     1      12.000    6.735   5.949            0.786     -0.683
     72       Ce     1      12.000    6.664   5.975            0.689     -0.640
     73       O      2       6.000    2.652   3.009           -0.357      0.339
     74       O      2       6.000    2.715   2.948           -0.233      0.336
     75       O      2       6.000    2.674   2.996           -0.322      0.330
     76       O      2       6.000    2.727   2.939           -0.212      0.334
     77       O      2       6.000    2.706   2.958           -0.253      0.336
     78       O      2       6.000    2.671   2.996           -0.325      0.333
     79       O      2       6.000    2.757   2.919           -0.163      0.324
     80       O      2       6.000    2.762   2.911           -0.149      0.327
     81       Ce     1      12.000    6.735   5.955            0.780     -0.690
     82       Ce     1      12.000    5.997   6.660           -0.663     -0.657
     83       Ce     1      12.000    6.736   5.954            0.783     -0.690
     84       Ce     1      12.000    5.963   6.667           -0.704     -0.630
     85       O      2       6.000    2.774   2.898           -0.124      0.328
     86       O      2       6.000    2.618   3.034           -0.417      0.348
     87       O      2       6.000    2.744   2.927           -0.182      0.329
     88       O      2       6.000    2.741   2.930           -0.189      0.328
     89       O      2       6.000    2.743   2.932           -0.189      0.326
     90       O      2       6.000    2.758   2.914           -0.156      0.328
     91       O      2       6.000    2.669   2.999           -0.330      0.332
     92       O      2       6.000    2.686   2.989           -0.304      0.325
     93       Ce     1      12.000    5.991   6.662           -0.671     -0.653
     94       Ce     1      12.000    6.646   6.018            0.627     -0.664
     95       Ce     1      12.000    6.644   6.017            0.627     -0.661
     96       Ce     1      12.000    6.724   5.929            0.795     -0.653
     97       O      2       6.000    2.677   2.978           -0.301      0.344
     98       O      2       6.000    2.671   2.999           -0.328      0.330
     99       O      2       6.000    2.722   2.980           -0.258      0.298
    100       O      2       6.000    2.652   3.009           -0.357      0.339
    101       O      2       6.000    2.653   3.010           -0.357      0.338
    102       O      2       6.000    2.684   2.985           -0.302      0.331
    103       O      2       6.000    2.678   2.995           -0.317      0.327
    104       O      2       6.000    2.654   3.005           -0.351      0.341
    105       Ce     1      12.000    6.660   6.002            0.658     -0.662
    106       Ce     1      12.000    6.645   6.019            0.627     -0.664
    107       Ce     1      12.000    6.650   6.014            0.636     -0.664
    108       Ce     1      12.000    6.729   5.926            0.804     -0.655
    109       O      2       6.000    2.751   2.919           -0.167      0.330
    110       O      2       6.000    2.642   3.017           -0.376      0.341
    111       O      2       6.000    2.711   2.952           -0.240      0.337
    112       O      2       6.000    2.651   3.009           -0.357      0.340
    113       O      2       6.000    2.671   3.000           -0.329      0.329
    114       O      2       6.000    2.766   2.910           -0.144      0.325
    115       O      2       6.000    2.676   2.990           -0.314      0.333
    116       O      2       6.000    2.738   2.936           -0.199      0.326
    117       Ce     1      12.000    6.732   5.952            0.780     -0.684
    118       Ce     1      12.000    6.737   5.950            0.787     -0.687
    119       Ce     1      12.000    6.644   6.019            0.626     -0.663
    120       Ce     1      12.000    6.652   5.986            0.666     -0.638
    121       O      2       6.000    2.641   3.019           -0.378      0.340
    122       O      2       6.000    2.638   3.024           -0.387      0.338
    123       O      2       6.000    2.676   2.996           -0.320      0.328
    124       O      2       6.000    2.673   2.996           -0.323      0.332
    125       O      2       6.000    2.669   2.999           -0.330      0.333
    126       O      2       6.000    2.667   3.002           -0.335      0.332
    127       O      2       6.000    2.664   3.004           -0.340      0.331
    128       O      2       6.000    2.647   3.017           -0.370      0.337
    129       Ce     1      12.000    6.650   6.014            0.636     -0.664
    130       Ce     1      12.000    6.649   6.014            0.636     -0.663
    131       Ce     1      12.000    6.654   6.014            0.640     -0.668
    132       Ce     1      12.000    6.724   5.929            0.795     -0.653
    133       O      2       6.000    2.674   2.997           -0.323      0.329
    134       O      2       6.000    2.681   2.991           -0.310      0.327
    135       O      2       6.000    2.666   3.004           -0.338      0.330
    136       O      2       6.000    2.642   3.019           -0.378      0.339
    137       O      2       6.000    2.654   3.009           -0.355      0.337
    138       O      2       6.000    2.639   3.022           -0.383      0.340
    139       O      2       6.000    2.667   3.002           -0.336      0.331
    140       O      2       6.000    2.652   3.010           -0.358      0.338
    141       Ce     1      12.000    6.643   6.024            0.619     -0.667
    142       Ce     1      12.000    6.733   5.941            0.792     -0.674
    143       Ce     1      12.000    6.730   5.957            0.774     -0.687
    144       Ce     1      12.000    6.648   5.989            0.659     -0.637
    145       O      2       6.000    2.747   2.926           -0.179      0.327
    146       O      2       6.000    2.758   2.916           -0.159      0.326
    147       O      2       6.000    2.618   3.036           -0.418      0.347
    148       O      2       6.000    2.638   3.020           -0.382      0.341
    149       O      2       6.000    2.641   3.020           -0.378      0.339
    150       O      2       6.000    2.655   3.011           -0.356      0.334
    151       O      2       6.000    2.758   2.912           -0.154      0.330
    152       O      2       6.000    2.738   2.934           -0.197      0.328
    153       Ce     1      12.000    6.732   5.954            0.778     -0.686
    154       Ce     1      12.000    6.734   5.952            0.783     -0.686
    155       Ce     1      12.000    6.645   6.014            0.631     -0.659
    156       Ce     1      12.000    6.727   5.939            0.788     -0.665
    157       O      2       6.000    2.654   3.007           -0.354      0.339
    158       O      2       6.000    2.749   2.924           -0.175      0.327
    159       O      2       6.000    2.675   2.994           -0.318      0.331
    160       O      2       6.000    2.736   2.934           -0.198      0.330
    161       O      2       6.000    2.698   2.963           -0.265      0.338
    162       O      2       6.000    2.675   2.993           -0.318      0.331
    163       O      2       6.000    2.753   2.918           -0.164      0.329
    164       O      2       6.000    2.649   3.013           -0.364      0.339
    165       Ce     1      12.000    6.646   6.017            0.629     -0.664
    166       Ce     1      12.000    5.997   6.660           -0.663     -0.657
    167       Ce     1      12.000    6.642   6.021            0.621     -0.662
    168       Ce     1      12.000    6.727   5.941            0.786     -0.668
    169       O      2       6.000    2.696   2.965           -0.269      0.338
    170       O      2       6.000    2.723   2.979           -0.256      0.298
    171       O      2       6.000    2.669   2.999           -0.329      0.332
    172       O      2       6.000    2.678   2.991           -0.313      0.330
    173       O      2       6.000    2.655   3.008           -0.353      0.337
    174       O      2       6.000    2.668   2.999           -0.332      0.333
    175       O      2       6.000    2.676   2.989           -0.313      0.334
    176       O      2       6.000    2.649   3.007           -0.358      0.344
    177       Ce     1      12.000    6.646   6.018            0.628     -0.664
    178       Ce     1      12.000    6.663   5.999            0.665     -0.662
    179       Ce     1      12.000    6.651   6.009            0.642     -0.660
    180       Ce     1      12.000    6.705   5.857            0.849     -0.562
    181       O      2       6.000    2.684   2.972           -0.287      0.344
    182       O      2       6.000    2.747   2.923           -0.176      0.329
    183       O      2       6.000    2.667   3.001           -0.334      0.332
    184       O      2       6.000    2.689   2.968           -0.279      0.344
    185       O      2       6.000    2.763   2.912           -0.149      0.325
    186       O      2       6.000    2.679   2.994           -0.315      0.328
    187       O      2       6.000    2.736   2.936           -0.199      0.328
    188       O      2       6.000    2.645   3.016           -0.371      0.339
    189       Ce     1      12.000    6.733   5.954            0.779     -0.687
    190       Ce     1      12.000    6.000   6.659           -0.659     -0.659
    191       Ce     1      12.000    6.645   6.013            0.632     -0.657
    192       Ce     1      12.000    6.730   5.934            0.796     -0.664
    193       O      2       6.000    2.787   2.879           -0.092      0.333
    194       O      2       6.000    2.759   2.914           -0.154      0.327
    195       O      2       6.000    2.759   2.915           -0.156      0.326
    196       O      2       6.000    2.680   2.988           -0.308      0.333
    197       O      2       6.000    2.664   2.997           -0.333      0.339
    198       O      2       6.000    2.752   2.919           -0.167      0.329
    199       O      2       6.000    2.733   2.936           -0.202      0.331
    200       O      2       6.000    2.827   2.846           -0.019      0.327
    201       Ce     1      12.000    6.656   6.010            0.646     -0.666
    202       Ce     1      12.000    6.662   6.005            0.657     -0.666
    203       Ce     1      12.000    6.648   6.013            0.636     -0.661
    204       Ce     1      12.000    6.668   5.971            0.698     -0.639
    205       O      2       6.000    2.680   2.990           -0.310      0.330
    206       O      2       6.000    2.671   2.998           -0.327      0.332
    207       O      2       6.000    2.741   2.930           -0.190      0.329
    208       O      2       6.000    2.763   2.911           -0.147      0.326
    209       O      2       6.000    2.727   2.943           -0.216      0.331
    210       O      2       6.000    2.762   2.912           -0.150      0.326
    211       O      2       6.000    2.679   2.990           -0.311      0.330
    212       O      2       6.000    2.651   3.007           -0.356      0.342
    213       Ce     1      12.000    5.993   6.662           -0.669     -0.655
    214       Ce     1      12.000    6.645   6.021            0.624     -0.666
    215       Ce     1      12.000    6.653   6.008            0.646     -0.661
    216       Ce     1      12.000    6.729   5.931            0.798     -0.660
    217       O      2       6.000    2.661   3.004           -0.343      0.336
    218       O      2       6.000    2.669   2.998           -0.329      0.333
    219       O      2       6.000    2.667   2.998           -0.331      0.335
    220       O      2       6.000    2.673   2.997           -0.324      0.330
    221       O      2       6.000    2.630   3.023           -0.393      0.347
    222       O      2       6.000    2.672   2.996           -0.324      0.331
    223       O      2       6.000    2.649   3.011           -0.362      0.339
    224       O      2       6.000    2.675   2.994           -0.320      0.331
    225       Ce     1      12.000    6.732   5.961            0.771     -0.693
    226       Ce     1      12.000    6.646   6.018            0.628     -0.664
    227       Ce     1      12.000    6.645   6.020            0.625     -0.664
    228       Ce     1      12.000    6.665   5.975            0.690     -0.641
    229       O      2       6.000    2.641   3.020           -0.379      0.339
    230       O      2       6.000    2.667   3.001           -0.335      0.332
    231       O      2       6.000    2.664   3.005           -0.341      0.331
    232       O      2       6.000    2.664   3.006           -0.342      0.329
    233       O      2       6.000    2.667   2.999           -0.332      0.334
    234       O      2       6.000    2.639   3.022           -0.382      0.339
    235       O      2       6.000    2.621   3.033           -0.412      0.346
    236       O      2       6.000    2.665   3.002           -0.337      0.333
    237       Ce     1      12.000    6.643   6.021            0.622     -0.663
    238       Ce     1      12.000    6.732   5.954            0.778     -0.686
    239       Ce     1      12.000    6.643   6.021            0.622     -0.664
    240       Ce     1      12.000    6.726   5.938            0.788     -0.664
    241       O      2       6.000    2.655   3.010           -0.355      0.335
    242       O      2       6.000    2.669   3.000           -0.332      0.331
    243       O      2       6.000    2.745   2.929           -0.184      0.327
    244       O      2       6.000    2.745   2.928           -0.183      0.327
    245       O      2       6.000    2.712   2.951           -0.239      0.337
    246       O      2       6.000    2.719   2.946           -0.227      0.334
    247       O      2       6.000    2.674   2.997           -0.323      0.329
    248       O      2       6.000    2.649   3.010           -0.361      0.341
    249       Ce     1      12.000    5.995   6.663           -0.668     -0.658
    250       Ce     1      12.000    6.733   5.952            0.781     -0.684
    251       Ce     1      12.000    6.644   6.022            0.622     -0.665
    252       Ce     1      12.000    6.727   5.941            0.786     -0.668
    253       O      2       6.000    2.668   3.001           -0.332      0.331
    254       O      2       6.000    2.670   3.000           -0.330      0.331
    255       O      2       6.000    2.647   3.014           -0.367      0.339
    256       O      2       6.000    2.672   2.996           -0.324      0.331
    257       O      2       6.000    2.758   2.913           -0.155      0.329
    258       O      2       6.000    2.650   3.012           -0.362      0.338
    259       O      2       6.000    2.641   3.020           -0.378      0.339
    260       O      2       6.000    2.671   2.997           -0.326      0.332
    261       Ce     1      12.000    6.648   6.013            0.635     -0.661
    262       Ce     1      12.000    6.652   6.014            0.639     -0.666
    263       Ce     1      12.000    6.729   5.952            0.777     -0.681
    264       Ce     1      12.000    6.728   5.933            0.796     -0.661
    265       O      2       6.000    2.660   3.006           -0.346      0.334
    266       O      2       6.000    2.669   2.999           -0.331      0.332
    267       O      2       6.000    2.650   3.009           -0.359      0.341
    268       O      2       6.000    2.741   2.929           -0.188      0.330
    269       O      2       6.000    2.679   2.990           -0.310      0.331
    270       O      2       6.000    2.666   3.002           -0.336      0.332
    271       O      2       6.000    2.645   3.015           -0.370      0.340
    272       O      2       6.000    2.667   3.001           -0.334      0.332
    273       Ce     1      12.000    6.646   6.015            0.631     -0.662
    274       Ce     1      12.000    6.650   6.018            0.632     -0.668
    275       Ce     1      12.000    6.732   5.950            0.782     -0.682
    276       Ce     1      12.000    6.712   5.954            0.758     -0.667
    277       O      2       6.000    2.641   3.018           -0.377      0.341
    278       O      2       6.000    2.632   3.028           -0.396      0.340
    279       O      2       6.000    2.676   2.993           -0.317      0.330
    280       O      2       6.000    2.670   2.997           -0.327      0.333
    281       O      2       6.000    2.684   2.988           -0.304      0.328
    282       O      2       6.000    2.664   3.001           -0.337      0.334
    283       O      2       6.000    2.671   3.001           -0.331      0.328
    284       O      2       6.000    2.646   3.016           -0.371      0.338
    285       Ce     1      12.000    6.648   6.015            0.634     -0.663
    286       Ce     1      12.000    6.650   6.016            0.634     -0.666
    287       Ce     1      12.000    6.649   6.014            0.635     -0.663
    288       Ce     1      12.000    6.728   5.943            0.784     -0.671
    289       O      2       6.000    2.644   3.015           -0.371      0.341
    290       O      2       6.000    2.676   2.992           -0.316      0.331
    291       O      2       6.000    2.743   2.928           -0.184      0.329
    292       O      2       6.000    2.645   3.015           -0.371      0.340
    293       O      2       6.000    2.685   2.989           -0.304      0.327
    294       O      2       6.000    2.670   2.998           -0.327      0.332
    295       O      2       6.000    2.671   3.000           -0.330      0.329
    296       O      2       6.000    2.640   3.017           -0.377      0.342
    297       Ce     1      12.000    6.666   6.000            0.667     -0.666
    298       Ce     1      12.000    6.654   6.015            0.638     -0.669
    299       Ce     1      12.000    6.657   6.010            0.646     -0.667
    300       Ce     1      12.000    6.729   5.933            0.796     -0.661
    301       O      2       6.000    2.647   3.018           -0.372      0.335
    302       O      2       6.000    2.659   3.006           -0.347      0.335
    303       O      2       6.000    2.644   3.016           -0.372      0.340
    304       O      2       6.000    2.666   3.002           -0.336      0.332
    305       O      2       6.000    2.650   3.013           -0.364      0.337
    306       O      2       6.000    2.702   2.963           -0.261      0.335
    307       O      2       6.000    2.664   3.003           -0.339      0.334
    308       O      2       6.000    2.667   3.004           -0.337      0.329
    309       Ce     1      12.000    6.732   5.955            0.777     -0.687
    310       Ce     1      12.000    6.733   5.962            0.771     -0.695
    311       Ce     1      12.000    6.650   6.015            0.635     -0.665
    312       Ce     1      12.000    6.729   5.933            0.796     -0.661
    313       O      2       6.000    2.706   2.957           -0.251      0.337
    314       O      2       6.000    2.753   2.921           -0.169      0.326
    315       O      2       6.000    2.674   2.996           -0.322      0.331
    316       O      2       6.000    2.670   2.997           -0.327      0.333
    317       O      2       6.000    2.651   3.011           -0.360      0.338
    318       O      2       6.000    2.675   2.995           -0.320      0.331
    319       O      2       6.000    2.744   2.926           -0.182      0.329
    320       O      2       6.000    2.744   2.928           -0.184      0.328
    321       Ce     1      12.000    6.734   5.949            0.785     -0.684
    322       Ce     1      12.000    6.644   6.017            0.627     -0.660
    323       Ce     1      12.000    6.644   6.023            0.620     -0.667

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.132129994066418

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1321299941
  Internal Pressure [bar]    =      3257.6011135677
  Real energy change         =        -0.0332419311
  Predicted change in energy =        -0.0084154536
  Scaling factor             =         0.0000000000
  Step size                  =         0.0989181325
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              530.107

  Convergence check :
  Max. step size             =         0.0989181325
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0066360673
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0151612132
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0025255234
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      3256.5878635677
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4832.390820
 CELL| Vector a [angstrom]:      16.912     0.000     0.000   |a| =    16.911584
 CELL| Vector b [angstrom]:      -0.008    16.900     0.000   |b| =    16.899693
 CELL| Vector c [angstrom]:       0.018     0.017    16.908   |c| =    16.908283
 CELL| Angle (b,c), alpha [degree]:                                    89.941631
 CELL| Angle (a,c), beta  [degree]:                                    89.937453
 CELL| Angle (a,b), gamma [degree]:                                    90.026170
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1951572          cutoff [a.u.]          250.00
 count for grid        2:        1174118          cutoff [a.u.]           83.33
 count for grid        3:         899407          cutoff [a.u.]           27.78
 count for grid        4:         574931          cutoff [a.u.]            9.26
 total gridlevel count  :        4600028

 PW_GRID| Information for grid number                                         17
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2359E-02     Volume (a.u.^3)     32610.5901
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         18
 PW_GRID| Number of the reference grid                                        17
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1325E-01     Volume (a.u.^3)     32610.5901
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         19
 PW_GRID| Number of the reference grid                                        17
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7730E-01     Volume (a.u.^3)     32610.5901
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         20
 PW_GRID| Number of the reference grid                                        17
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3579         Volume (a.u.^3)     32610.5901
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         17
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         18
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         19
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         20
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 2

  B(1) =   2.800000
  B(2) =  -2.800000
  B(3) =   1.200000
  B(4) =  -0.200000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 2

  B(1) =   2.800000
  B(2) =  -2.800000
  B(3) =   1.200000
  B(4) =  -0.200000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   14.8     0.00016460     -7649.9318420839 -7.65E+03
     2 OT DIIS     0.80E-01   25.4     0.00012350     -7649.9670138196 -3.52E-02
     3 OT DIIS     0.80E-01   25.4     0.00008897     -7650.0066399823 -3.96E-02
     4 OT DIIS     0.80E-01   25.5     0.00006644     -7650.0409403056 -3.43E-02
     5 OT DIIS     0.80E-01   25.7     0.00005220     -7650.0677355142 -2.68E-02
     6 OT DIIS     0.80E-01   25.7     0.00004196     -7650.0889796480 -2.12E-02
     7 OT DIIS     0.80E-01   25.7     0.00003300     -7650.1077860414 -1.88E-02
     8 OT DIIS     0.80E-01   25.7     0.00002626     -7650.1196633872 -1.19E-02
     9 OT DIIS     0.80E-01   25.9     0.00002256     -7650.1258450347 -6.18E-03
    10 OT DIIS     0.80E-01   25.6     0.00001857     -7650.1318469554 -6.00E-03
    11 OT DIIS     0.80E-01   25.6     0.00001587     -7650.1357491769 -3.90E-03
    12 OT DIIS     0.80E-01   25.6     0.00001357     -7650.1388498578 -3.10E-03
    13 OT DIIS     0.80E-01   25.7     0.00001199     -7650.1411347101 -2.28E-03
    14 OT DIIS     0.80E-01   25.6     0.00001054     -7650.1430054679 -1.87E-03
    15 OT DIIS     0.80E-01   25.7     0.00000966     -7650.1442525669 -1.25E-03

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


  Electronic density on regular grids:      -2585.9999999995        0.0000000005
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000005
  Total charge density g-space grids:           0.0000000005

  Overlap energy of the core charge distribution:               0.00000000002641
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4493.94474370868647
  Hartree energy:                                            6463.44234141525158
  Exchange-correlation energy:                              -1319.76404932673518

  Total energy:                                             -7650.14425256688082

  outer SCF iter =    1 RMS gradient =   0.97E-05 energy =      -7650.1442525669
  outer SCF loop converged in   1 iterations or   15 steps


  Integrated absolute spin density  :                             165.2809786934
  Ideal and single determinant S**2 :                    2.000000      70.419504

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_4.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_4.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.934582     5.027261     1.038157     0.907321
       2     O        2         3.108458     3.409825    -0.518283    -0.301367
       3     O        2         3.025186     3.487452    -0.512639    -0.462266
       4     O        2         3.124586     3.395842    -0.520429    -0.271256
       5     O        2         3.080239     3.449923    -0.530161    -0.369684
       6     O        2         3.017357     3.490682    -0.508040    -0.473325
       7     O        2         3.172550     3.362700    -0.535250    -0.190151
       8     O        2         3.070545     3.455251    -0.525796    -0.384706
       9     O        2         3.201935     3.334644    -0.536580    -0.132709
      10     Ce       1         5.848755     5.093846     1.057399     0.754909
      11     Ce       1         5.937127     5.028951     1.033923     0.908176
      12     Ce       1         5.843362     5.097294     1.059343     0.746068
      13     Ce       1         5.933759     5.024937     1.041304     0.908822
      14     O        2         3.069822     3.454314    -0.524136    -0.384492
      15     O        2         3.062987     3.460868    -0.523855    -0.397881
      16     O        2         3.072097     3.455805    -0.527902    -0.383708
      17     O        2         3.073028     3.454864    -0.527892    -0.381836
      18     O        2         2.991853     3.507941    -0.499795    -0.516088
      19     O        2         3.086714     3.441488    -0.528201    -0.354774
      20     O        2         3.036732     3.476650    -0.513382    -0.439917
      21     O        2         3.069804     3.456115    -0.525920    -0.386311
      22     Ce       1         5.941162     5.030154     1.028684     0.911007
      23     Ce       1         5.940990     5.030747     1.028263     0.910243
      24     Ce       1         5.929838     5.043307     1.026856     0.886531
      25     Ce       1         5.937545     5.024989     1.037466     0.912556
      26     O        2         3.172351     3.364585    -0.536936    -0.192235
      27     O        2         3.273402     3.260404    -0.533807     0.012998
      28     O        2         3.062820     3.462366    -0.525186    -0.399546
      29     O        2         3.095610     3.423673    -0.519283    -0.328062
      30     O        2         3.157410     3.379299    -0.536709    -0.221888
      31     O        2         3.068963     3.457461    -0.526423    -0.388498
      32     O        2         3.236147     3.290968    -0.527115    -0.054821
      33     O        2         3.124074     3.399189    -0.523263    -0.275115
      34     Ce       1         5.856385     5.090432     1.053183     0.765953
      35     Ce       1         5.134232     5.790242     1.075526    -0.656010
      36     Ce       1         5.845944     5.098071     1.055985     0.747872
      37     Ce       1         5.848940     5.086445     1.064615     0.762495
      38     O        2         3.119284     3.410470    -0.529754    -0.291186
      39     O        2         3.149387     3.384008    -0.533395    -0.234620
      40     O        2         3.169750     3.363680    -0.533430    -0.193930
      41     O        2         3.167866     3.394561    -0.562428    -0.226695
      42     O        2         3.134092     3.393712    -0.527803    -0.259620
      43     O        2         3.115065     3.399477    -0.514542    -0.284412
      44     O        2         3.074668     3.451537    -0.526205    -0.376869
      45     O        2         3.064723     3.461526    -0.526249    -0.396803
      46     Ce       1         5.147106     5.775318     1.077577    -0.628212
      47     Ce       1         5.848823     5.087432     1.063745     0.761391
      48     Ce       1         6.007555     5.041683     0.950762     0.965872
      49     Ce       1         5.948449     5.023281     1.028270     0.925169
      50     O        2         3.013325     3.491971    -0.505296    -0.478646
      51     O        2         3.062463     3.460584    -0.523048    -0.398121
      52     O        2         3.070009     3.455489    -0.525498    -0.385480
      53     O        2         3.065042     3.460284    -0.525326    -0.395242
      54     O        2         3.049195     3.472551    -0.521745    -0.423356
      55     O        2         3.067912     3.456864    -0.524775    -0.388952
      56     O        2         3.160302     3.372376    -0.532677    -0.212074
      57     O        2         3.058883     3.465745    -0.524628    -0.406862
      58     Ce       1         5.857305     5.088825     1.053870     0.768481
      59     Ce       1         5.844644     5.095630     1.059726     0.749014
      60     Ce       1         5.850356     5.094486     1.055158     0.755870
      61     Ce       1         5.932546     5.034998     1.032456     0.897547
      62     O        2         3.117575     3.403826    -0.521401    -0.286251
      63     O        2         3.115678     3.451213    -0.566891    -0.335535
      64     O        2         3.214907     3.359425    -0.574333    -0.144518
      65     O        2         3.086392     3.470348    -0.556740    -0.383956
      66     O        2         3.207687     3.325614    -0.533300    -0.117927
      67     O        2         3.032384     3.478124    -0.510508    -0.445741
      68     O        2         3.159297     3.371728    -0.531025    -0.212431
      69     Ce       1         6.000419     5.047673     0.951908     0.952746
      70     Ce       1         5.998461     5.053494     0.948045     0.944967
      71     Ce       1         5.931433     5.029036     1.039531     0.902396
      72     Ce       1         5.875187     5.057268     1.067545     0.817919
      73     O        2         3.040386     3.475522    -0.515908    -0.435136
      74     O        2         3.113252     3.405158    -0.518410    -0.291907
      75     O        2         3.073033     3.452733    -0.525767    -0.379700
      76     O        2         3.143275     3.377193    -0.520468    -0.233918
      77     O        2         3.106027     3.417308    -0.523336    -0.311281
      78     O        2         3.072244     3.450193    -0.522437    -0.377950
      79     O        2         3.171993     3.363923    -0.535916    -0.191931
      80     O        2         3.170423     3.364911    -0.535334    -0.194487
      81     Ce       1         5.927720     5.041614     1.030666     0.886105
      82     Ce       1         5.155624     5.775087     1.069288    -0.619463
      83     Ce       1         5.932137     5.030983     1.036880     0.901154
      84     Ce       1         5.129616     5.791758     1.078625    -0.662142
      85     O        2         3.203843     3.331927    -0.535771    -0.128084
      86     O        2         2.997744     3.504602    -0.502345    -0.506858
      87     O        2         3.152169     3.378228    -0.530396    -0.226059
      88     O        2         3.154179     3.377275    -0.531454    -0.223096
      89     O        2         3.148249     3.386053    -0.534303    -0.237804
      90     O        2         3.181848     3.350499    -0.532347    -0.168652
      91     O        2         3.062827     3.462026    -0.524853    -0.399199
      92     O        2         3.086824     3.446858    -0.533682    -0.360034
      93     Ce       1         5.140946     5.786305     1.072749    -0.645359
      94     Ce       1         5.848926     5.094431     1.056643     0.754495
      95     Ce       1         5.834845     5.105025     1.060130     0.729820
      96     Ce       1         5.937009     5.022972     1.040019     0.914036
      97     O        2         3.092295     3.425428    -0.517723    -0.333132
      98     O        2         3.064801     3.459355    -0.524156    -0.394554
      99     O        2         3.119884     3.446190    -0.566074    -0.326306
     100     O        2         3.044637     3.473182    -0.517818    -0.428545
     101     O        2         3.046618     3.474081    -0.520698    -0.427463
     102     O        2         3.091658     3.438587    -0.530245    -0.346929
     103     O        2         3.072727     3.456815    -0.529542    -0.384088
     104     O        2         3.049734     3.464442    -0.514177    -0.414708
     105     Ce       1         5.864430     5.073832     1.061738     0.790599
     106     Ce       1         5.850810     5.093346     1.055844     0.757464
     107     Ce       1         5.850179     5.094475     1.055347     0.755704
     108     Ce       1         5.933117     5.026990     1.039893     0.906127
     109     O        2         3.166053     3.364658    -0.530711    -0.198606
     110     O        2         3.028622     3.483047    -0.511669    -0.454424
     111     O        2         3.115947     3.404451    -0.520398    -0.288504
     112     O        2         3.044052     3.471586    -0.515638    -0.427535
     113     O        2         3.069639     3.459682    -0.529321    -0.390042
     114     O        2         3.184932     3.350808    -0.535740    -0.165876
     115     O        2         3.077200     3.450528    -0.527728    -0.373329
     116     O        2         3.145611     3.389427    -0.535038    -0.243815
     117     Ce       1         5.932311     5.036194     1.031495     0.896117
     118     Ce       1         5.939813     5.032490     1.027697     0.907323
     119     Ce       1         5.851164     5.092288     1.056548     0.758876
     120     Ce       1         5.854056     5.082916     1.063028     0.771140
     121     O        2         3.025810     3.486631    -0.512442    -0.460821
     122     O        2         3.025036     3.488115    -0.513151    -0.463078
     123     O        2         3.078047     3.452033    -0.530081    -0.373986
     124     O        2         3.067092     3.458455    -0.525548    -0.391363
     125     O        2         3.063740     3.460095    -0.523834    -0.396355
     126     O        2         3.061024     3.465153    -0.526177    -0.404129
     127     O        2         3.064308     3.461831    -0.526139    -0.397524
     128     O        2         3.033110     3.482186    -0.515296    -0.449077
     129     Ce       1         5.865157     5.083755     1.051087     0.781402
     130     Ce       1         5.861534     5.084956     1.053510     0.776578
     131     Ce       1         5.861042     5.087803     1.051155     0.773239
     132     Ce       1         5.932607     5.025406     1.041988     0.907201
     133     O        2         3.066560     3.460385    -0.526945    -0.393825
     134     O        2         3.078393     3.452612    -0.531004    -0.374219
     135     O        2         3.051868     3.472056    -0.523924    -0.420188
     136     O        2         3.030097     3.483384    -0.513481    -0.453287
     137     O        2         3.042711     3.474258    -0.516969    -0.431547
     138     O        2         3.020918     3.490269    -0.511187    -0.469352
     139     O        2         3.056128     3.466300    -0.522428    -0.410172
     140     O        2         3.040262     3.475884    -0.516146    -0.435622
     141     Ce       1         5.860762     5.089728     1.049510     0.771035
     142     Ce       1         5.943734     5.024788     1.031478     0.918946
     143     Ce       1         5.939478     5.031384     1.029137     0.908094
     144     Ce       1         5.850693     5.077266     1.072041     0.773427
     145     O        2         3.161916     3.371396    -0.533311    -0.209480
     146     O        2         3.181532     3.352069    -0.533601    -0.170537
     147     O        2         2.997741     3.503975    -0.501716    -0.506234
     148     O        2         3.026741     3.484285    -0.511025    -0.457544
     149     O        2         3.029574     3.483329    -0.512904    -0.453755
     150     O        2         3.044237     3.475065    -0.519302    -0.430828
     151     O        2         3.171586     3.355379    -0.526965    -0.183793
     152     O        2         3.150278     3.380143    -0.530421    -0.229864
     153     Ce       1         5.944337     5.029837     1.025826     0.914499
     154     Ce       1         5.933008     5.034787     1.032205     0.898221
     155     Ce       1         5.849238     5.088875     1.061887     0.760364
     156     Ce       1         5.937234     5.028372     1.034394     0.908862
     157     O        2         3.046043     3.471199    -0.517242    -0.425155
     158     O        2         3.156437     3.376102    -0.532540    -0.219665
     159     O        2         3.075389     3.453427    -0.528816    -0.378038
     160     O        2         3.150494     3.378622    -0.529116    -0.228128
     161     O        2         3.094953     3.425146    -0.520098    -0.330193
     162     O        2         3.074884     3.453776    -0.528661    -0.378892
     163     O        2         3.177576     3.354083    -0.531659    -0.176507
     164     O        2         3.039776     3.477304    -0.517079    -0.437528
     165     Ce       1         5.853873     5.090929     1.055199     0.762944
     166     Ce       1         5.146546     5.781177     1.072277    -0.634631
     167     Ce       1         5.842206     5.102936     1.054858     0.739269
     168     Ce       1         5.938066     5.029824     1.032110     0.908242
     169     O        2         3.115023     3.411370    -0.526392    -0.296347
     170     O        2         3.119835     3.447140    -0.566974    -0.327305
     171     O        2         3.062435     3.462700    -0.525136    -0.400265
     172     O        2         3.083591     3.447570    -0.531162    -0.363979
     173     O        2         3.043429     3.477231    -0.520660    -0.433802
     174     O        2         3.056055     3.464456    -0.520511    -0.408401
     175     O        2         3.080521     3.444920    -0.525441    -0.364399
     176     O        2         3.039520     3.470981    -0.510502    -0.431461
     177     Ce       1         5.861682     5.087772     1.050546     0.773910
     178     Ce       1         5.861649     5.075466     1.062885     0.786183
     179     Ce       1         5.853308     5.089155     1.057537     0.764153
     180     Ce       1         5.986189     5.064658     0.949153     0.921532
     181     O        2         3.091493     3.424116    -0.515609    -0.332623
     182     O        2         3.159009     3.369013    -0.528021    -0.210004
     183     O        2         3.064531     3.459444    -0.523975    -0.394913
     184     O        2         3.091671     3.421793    -0.513464    -0.330122
     185     O        2         3.178242     3.356355    -0.534597    -0.178112
     186     O        2         3.075219     3.453622    -0.528841    -0.378402
     187     O        2         3.148101     3.383022    -0.531124    -0.234921
     188     O        2         3.032775     3.479819    -0.512594    -0.447044
     189     Ce       1         5.935823     5.033979     1.030198     0.901844
     190     Ce       1         5.155315     5.773113     1.071572    -0.617798
     191     Ce       1         5.847305     5.096173     1.056522     0.751131
     192     Ce       1         5.924017     5.035658     1.040325     0.888359
     193     O        2         3.195515     3.332161    -0.527675    -0.136646
     194     O        2         3.175319     3.358915    -0.534235    -0.183596
     195     O        2         3.177428     3.356928    -0.534357    -0.179500
     196     O        2         3.084085     3.445446    -0.529531    -0.361361
     197     O        2         3.064169     3.457081    -0.521251    -0.392912
     198     O        2         3.162689     3.368730    -0.531419    -0.206041
     199     O        2         3.145548     3.387672    -0.533221    -0.242124
     200     O        2         3.266998     3.269678    -0.536676    -0.002680
     201     Ce       1         5.859457     5.085116     1.055428     0.774341
     202     Ce       1         5.862419     5.082090     1.055491     0.780330
     203     Ce       1         5.841096     5.100441     1.058462     0.740655
     204     Ce       1         5.863683     5.065948     1.070369     0.797735
     205     O        2         3.081053     3.448440    -0.529493    -0.367387
     206     O        2         3.067311     3.459131    -0.526442    -0.391820
     207     O        2         3.157113     3.373332    -0.530445    -0.216220
     208     O        2         3.181006     3.353434    -0.534440    -0.172428
     209     O        2         3.137457     3.393608    -0.531065    -0.256150
     210     O        2         3.179490     3.356111    -0.535601    -0.176620
     211     O        2         3.080144     3.449375    -0.529520    -0.369231
     212     O        2         3.045102     3.467222    -0.512324    -0.422120
     213     Ce       1         5.147135     5.778972     1.073893    -0.631837
     214     Ce       1         5.850496     5.094414     1.055091     0.756082
     215     Ce       1         5.839029     5.096409     1.064562     0.742620
     216     Ce       1         5.937110     5.026470     1.036420     0.910641
     217     O        2         3.051694     3.467039    -0.518733    -0.415344
     218     O        2         3.070204     3.456780    -0.526984    -0.386575
     219     O        2         3.066044     3.456645    -0.522689    -0.390601
     220     O        2         3.069066     3.458173    -0.527239    -0.389107
     221     O        2         3.013793     3.491657    -0.505450    -0.477863
     222     O        2         3.069987     3.456900    -0.526887    -0.386912
     223     O        2         3.043310     3.473000    -0.516310    -0.429690
     224     O        2         3.073284     3.454575    -0.527859    -0.381292
     225     Ce       1         5.932878     5.039137     1.027985     0.893741
     226     Ce       1         5.858869     5.090052     1.051079     0.768817
     227     Ce       1         5.851404     5.094941     1.053655     0.756462
     228     Ce       1         5.871491     5.067561     1.060947     0.803930
     229     O        2         3.027614     3.487973    -0.515588    -0.460359
     230     O        2         3.050774     3.469690    -0.520464    -0.418916
     231     O        2         3.056643     3.468436    -0.525080    -0.411793
     232     O        2         3.059474     3.467551    -0.527026    -0.408077
     233     O        2         3.060519     3.461757    -0.522276    -0.401238
     234     O        2         3.020640     3.489466    -0.510106    -0.468826
     235     O        2         3.004715     3.501399    -0.506113    -0.496684
     236     O        2         3.057949     3.465620    -0.523569    -0.407671
     237     Ce       1         5.855295     5.089451     1.055254     0.765844
     238     Ce       1         5.943162     5.028799     1.028039     0.914364
     239     Ce       1         5.859136     5.092859     1.048005     0.766277
     240     Ce       1         5.936056     5.028918     1.035026     0.907138
     241     O        2         3.038770     3.479660    -0.518431    -0.440890
     242     O        2         3.063899     3.461213    -0.525112    -0.397314
     243     O        2         3.154476     3.377492    -0.531968    -0.223016
     244     O        2         3.165795     3.368243    -0.534037    -0.202448
     245     O        2         3.114681     3.405309    -0.519990    -0.290628
     246     O        2         3.124245     3.397733    -0.521978    -0.273488
     247     O        2         3.072471     3.455185    -0.527656    -0.382715
     248     O        2         3.046099     3.471670    -0.517769    -0.425572
     249     Ce       1         5.144343     5.785722     1.069936    -0.641379
     250     Ce       1         5.934287     5.033211     1.032502     0.901075
     251     Ce       1         5.850174     5.092809     1.057017     0.757365
     252     Ce       1         5.941975     5.024593     1.033432     0.917382
     253     O        2         3.064795     3.460884    -0.525679    -0.396089
     254     O        2         3.064381     3.461296    -0.525678    -0.396915
     255     O        2         3.039498     3.476347    -0.515844    -0.436849
     256     O        2         3.072793     3.455767    -0.528560    -0.382974
     257     O        2         3.177729     3.354220    -0.531949    -0.176490
     258     O        2         3.042649     3.474344    -0.516993    -0.431695
     259     O        2         3.025929     3.485746    -0.511675    -0.459817
     260     O        2         3.066138     3.458707    -0.524845    -0.392570
     261     Ce       1         5.850374     5.091257     1.058369     0.759118
     262     Ce       1         5.857029     5.088500     1.054472     0.768529
     263     Ce       1         5.939611     5.031282     1.029107     0.908328
     264     Ce       1         5.947984     5.018187     1.033829     0.929797
     265     O        2         3.046435     3.472010    -0.518445    -0.425576
     266     O        2         3.068044     3.458889    -0.526932    -0.390845
     267     O        2         3.027220     3.482638    -0.509858    -0.455418
     268     O        2         3.151798     3.378153    -0.529951    -0.226355
     269     O        2         3.081578     3.448134    -0.529711    -0.366556
     270     O        2         3.062877     3.462504    -0.525381    -0.399627
     271     O        2         3.035015     3.479925    -0.514940    -0.444910
     272     O        2         3.063194     3.462228    -0.525422    -0.399034
     273     Ce       1         5.855506     5.092387     1.052107     0.763119
     274     Ce       1         5.858809     5.089942     1.051249     0.768867
     275     Ce       1         5.932672     5.033424     1.033904     0.899248
     276     Ce       1         5.940856     5.027875     1.031269     0.912980
     277     O        2         3.031335     3.482475    -0.513809    -0.451140
     278     O        2         3.017395     3.494035    -0.511430    -0.476640
     279     O        2         3.073083     3.454610    -0.527693    -0.381526
     280     O        2         3.066299     3.457957    -0.524256    -0.391658
     281     O        2         3.085092     3.447949    -0.533041    -0.362857
     282     O        2         3.056015     3.466028    -0.522044    -0.410013
     283     O        2         3.063679     3.464191    -0.527870    -0.400512
     284     O        2         3.034141     3.481471    -0.515611    -0.447330
     285     Ce       1         5.850389     5.085991     1.063620     0.764398
     286     Ce       1         5.854604     5.089528     1.055868     0.765075
     287     Ce       1         5.863238     5.084913     1.051850     0.778325
     288     Ce       1         5.937642     5.032261     1.030096     0.905381
     289     O        2         3.030799     3.481454    -0.512253    -0.450654
     290     O        2         3.077956     3.449900    -0.527855    -0.371944
     291     O        2         3.158423     3.374202    -0.532625    -0.215778
     292     O        2         3.032991     3.480361    -0.513352    -0.447370
     293     O        2         3.086170     3.446679    -0.532848    -0.360509
     294     O        2         3.063826     3.461726    -0.525552    -0.397900
     295     O        2         3.062789     3.463895    -0.526684    -0.401105
     296     O        2         3.030417     3.482828    -0.513245    -0.452412
     297     Ce       1         5.861931     5.083966     1.054103     0.777965
     298     Ce       1         5.857326     5.085129     1.057544     0.772197
     299     Ce       1         5.861190     5.086499     1.052312     0.774691
     300     Ce       1         5.940448     5.025916     1.033637     0.914532
     301     O        2         3.028393     3.488428    -0.516822    -0.460035
     302     O        2         3.055260     3.466418    -0.521678    -0.411159
     303     O        2         3.028452     3.483332    -0.511784    -0.454881
     304     O        2         3.065047     3.459734    -0.524781    -0.394687
     305     O        2         3.037417     3.478500    -0.515918    -0.441083
     306     O        2         3.101390     3.420019    -0.521409    -0.318629
     307     O        2         3.056801     3.466362    -0.523163    -0.409561
     308     O        2         3.059445     3.466543    -0.525988    -0.407098
     309     Ce       1         5.933716     5.037451     1.028833     0.896265
     310     Ce       1         5.940813     5.032756     1.026431     0.908057
     311     Ce       1         5.856693     5.091968     1.051338     0.764725
     312     Ce       1         5.932450     5.027955     1.039595     0.904495
     313     O        2         3.105137     3.415158    -0.520294    -0.310021
     314     O        2         3.160901     3.372175    -0.533076    -0.211274
     315     O        2         3.070225     3.456102    -0.526327    -0.385877
     316     O        2         3.069776     3.455680    -0.525456    -0.385904
     317     O        2         3.043478     3.473974    -0.517452    -0.430496
     318     O        2         3.073660     3.454916    -0.528576    -0.381255
     319     O        2         3.162334     3.369222    -0.531556    -0.206889
     320     O        2         3.167043     3.366551    -0.533595    -0.199508
     321     Ce       1         5.936408     5.028630     1.034962     0.907778
     322     Ce       1         5.848173     5.097619     1.054208     0.750554
     323     Ce       1         5.849424     5.096648     1.053928     0.752776
 # Total charge and spin     1294.000000  1292.000000     0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.731   5.910            0.822     -0.641
      2       O      2       6.000    2.704   2.963           -0.259      0.333
      3       O      2       6.000    2.635   3.035           -0.400      0.330
      4       O      2       6.000    2.717   2.951           -0.234      0.332
      5       O      2       6.000    2.678   2.999           -0.321      0.323
      6       O      2       6.000    2.628   3.037           -0.409      0.336
      7       O      2       6.000    2.756   2.922           -0.166      0.322
      8       O      2       6.000    2.672   3.005           -0.333      0.323
      9       O      2       6.000    2.784   2.900           -0.116      0.316
     10       Ce     1      12.000    6.656   5.991            0.666     -0.647
     11       Ce     1      12.000    6.737   5.921            0.816     -0.658
     12       Ce     1      12.000    6.658   5.988            0.671     -0.646
     13       Ce     1      12.000    6.730   5.912            0.817     -0.642
     14       O      2       6.000    2.670   3.003           -0.333      0.327
     15       O      2       6.000    2.664   3.009           -0.345      0.327
     16       O      2       6.000    2.672   3.005           -0.333      0.323
     17       O      2       6.000    2.675   3.004           -0.329      0.321
     18       O      2       6.000    2.608   3.053           -0.445      0.339
     19       O      2       6.000    2.683   2.990           -0.306      0.327
     20       O      2       6.000    2.643   3.023           -0.380      0.334
     21       O      2       6.000    2.669   3.004           -0.335      0.327
     22       Ce     1      12.000    6.734   5.935            0.799     -0.669
     23       Ce     1      12.000    6.733   5.935            0.798     -0.668
     24       Ce     1      12.000    6.732   5.944            0.788     -0.676
     25       Ce     1      12.000    6.730   5.911            0.818     -0.641
     26       O      2       6.000    2.756   2.923           -0.167      0.322
     27       O      2       6.000    2.845   2.835            0.009      0.320
     28       O      2       6.000    2.665   3.011           -0.346      0.325
     29       O      2       6.000    2.694   2.977           -0.283      0.329
     30       O      2       6.000    2.744   2.936           -0.192      0.320
     31       O      2       6.000    2.670   3.006           -0.337      0.324
     32       O      2       6.000    2.813   2.860           -0.047      0.327
     33       O      2       6.000    2.718   2.954           -0.237      0.328
     34       Ce     1      12.000    6.658   5.996            0.662     -0.654
     35       Ce     1      12.000    5.969   6.669           -0.700     -0.638
     36       Ce     1      12.000    6.652   5.996            0.655     -0.648
     37       Ce     1      12.000    6.652   5.972            0.680     -0.625
     38       O      2       6.000    2.708   2.961           -0.253      0.331
     39       O      2       6.000    2.737   2.940           -0.204      0.323
     40       O      2       6.000    2.756   2.925           -0.169      0.320
     41       O      2       6.000    2.757   2.954           -0.197      0.289
     42       O      2       6.000    2.725   2.948           -0.223      0.327
     43       O      2       6.000    2.710   2.955           -0.244      0.335
     44       O      2       6.000    2.673   3.000           -0.327      0.326
     45       O      2       6.000    2.667   3.011           -0.344      0.323
     46       Ce     1      12.000    5.977   6.663           -0.685     -0.640
     47       Ce     1      12.000    6.658   5.983            0.675     -0.641
     48       Ce     1      12.000    6.735   5.828            0.908     -0.563
     49       Ce     1      12.000    6.736   5.921            0.814     -0.657
     50       O      2       6.000    2.623   3.036           -0.413      0.341
     51       O      2       6.000    2.664   3.009           -0.345      0.327
     52       O      2       6.000    2.672   3.005           -0.333      0.323
     53       O      2       6.000    2.666   3.008           -0.342      0.326
     54       O      2       6.000    2.653   3.019           -0.366      0.329
     55       O      2       6.000    2.668   3.006           -0.337      0.326
     56       O      2       6.000    2.747   2.931           -0.185      0.322
     57       O      2       6.000    2.663   3.015           -0.352      0.323
     58       Ce     1      12.000    6.663   5.992            0.671     -0.655
     59       Ce     1      12.000    6.660   5.991            0.669     -0.650
     60       Ce     1      12.000    6.656   5.991            0.665     -0.647
     61       Ce     1      12.000    6.735   5.922            0.813     -0.657
     62       O      2       6.000    2.714   2.960           -0.247      0.326
     63       O      2       6.000    2.709   3.001           -0.292      0.289
     64       O      2       6.000    2.794   2.922           -0.127      0.284
     65       O      2       6.000    2.684   3.018           -0.334      0.297
     66       O      2       6.000    2.788   2.892           -0.104      0.321
     67       O      2       6.000    2.640   3.025           -0.385      0.336
     68       O      2       6.000    2.745   2.930           -0.185      0.325
     69       Ce     1      12.000    6.726   5.841            0.885     -0.567
     70       Ce     1      12.000    6.714   5.859            0.855     -0.573
     71       Ce     1      12.000    6.736   5.926            0.810     -0.661
     72       Ce     1      12.000    6.670   5.952            0.717     -0.622
     73       O      2       6.000    2.646   3.022           -0.376      0.332
     74       O      2       6.000    2.709   2.961           -0.252      0.330
     75       O      2       6.000    2.674   3.003           -0.329      0.323
     76       O      2       6.000    2.736   2.937           -0.201      0.326
     77       O      2       6.000    2.703   2.971           -0.268      0.326
     78       O      2       6.000    2.674   3.000           -0.327      0.326
     79       O      2       6.000    2.759   2.926           -0.168      0.315
     80       O      2       6.000    2.754   2.924           -0.170      0.321
     81       Ce     1      12.000    6.737   5.934            0.804     -0.671
     82       Ce     1      12.000    5.983   6.665           -0.682     -0.649
     83       Ce     1      12.000    6.738   5.929            0.809     -0.667
     84       Ce     1      12.000    5.950   6.667           -0.717     -0.617
     85       O      2       6.000    2.783   2.896           -0.112      0.321
     86       O      2       6.000    2.612   3.050           -0.438      0.338
     87       O      2       6.000    2.741   2.937           -0.196      0.322
     88       O      2       6.000    2.741   2.936           -0.195      0.323
     89       O      2       6.000    2.738   2.944           -0.206      0.318
     90       O      2       6.000    2.766   2.914           -0.147      0.320
     91       O      2       6.000    2.665   3.010           -0.345      0.324
     92       O      2       6.000    2.685   2.997           -0.311      0.318
     93       Ce     1      12.000    5.975   6.666           -0.691     -0.641
     94       Ce     1      12.000    6.653   5.999            0.653     -0.652
     95       Ce     1      12.000    6.651   5.997            0.654     -0.648
     96       Ce     1      12.000    6.725   5.912            0.813     -0.637
     97       O      2       6.000    2.688   2.974           -0.287      0.338
     98       O      2       6.000    2.668   3.008           -0.341      0.324
     99       O      2       6.000    2.714   2.998           -0.284      0.289
    100       O      2       6.000    2.649   3.020           -0.371      0.332
    101       O      2       6.000    2.651   3.020           -0.369      0.329
    102       O      2       6.000    2.687   2.988           -0.301      0.325
    103       O      2       6.000    2.673   3.006           -0.333      0.321
    104       O      2       6.000    2.654   3.011           -0.358      0.335
    105       Ce     1      12.000    6.665   5.977            0.688     -0.642
    106       Ce     1      12.000    6.654   5.998            0.656     -0.652
    107       Ce     1      12.000    6.654   5.996            0.658     -0.651
    108       Ce     1      12.000    6.731   5.906            0.825     -0.637
    109       O      2       6.000    2.752   2.924           -0.172      0.324
    110       O      2       6.000    2.636   3.029           -0.393      0.334
    111       O      2       6.000    2.711   2.959           -0.248      0.329
    112       O      2       6.000    2.650   3.018           -0.368      0.333
    113       O      2       6.000    2.670   3.009           -0.338      0.321
    114       O      2       6.000    2.768   2.914           -0.146      0.318
    115       O      2       6.000    2.675   2.999           -0.324      0.326
    116       O      2       6.000    2.734   2.946           -0.212      0.319
    117       Ce     1      12.000    6.733   5.932            0.801     -0.664
    118       Ce     1      12.000    6.739   5.929            0.809     -0.668
    119       Ce     1      12.000    6.656   5.996            0.660     -0.652
    120       Ce     1      12.000    6.660   5.967            0.694     -0.627
    121       O      2       6.000    2.634   3.033           -0.398      0.333
    122       O      2       6.000    2.635   3.035           -0.400      0.330
    123       O      2       6.000    2.676   3.001           -0.325      0.323
    124       O      2       6.000    2.667   3.006           -0.340      0.327
    125       O      2       6.000    2.664   3.008           -0.343      0.328
    126       O      2       6.000    2.663   3.013           -0.350      0.324
    127       O      2       6.000    2.666   3.011           -0.345      0.324
    128       O      2       6.000    2.641   3.029           -0.388      0.330
    129       Ce     1      12.000    6.660   5.993            0.666     -0.653
    130       Ce     1      12.000    6.657   5.993            0.664     -0.651
    131       Ce     1      12.000    6.662   5.994            0.668     -0.656
    132       Ce     1      12.000    6.726   5.910            0.816     -0.636
    133       O      2       6.000    2.668   3.009           -0.342      0.323
    134       O      2       6.000    2.678   3.002           -0.324      0.320
    135       O      2       6.000    2.656   3.021           -0.365      0.323
    136       O      2       6.000    2.638   3.030           -0.391      0.332
    137       O      2       6.000    2.647   3.021           -0.374      0.331
    138       O      2       6.000    2.631   3.037           -0.405      0.332
    139       O      2       6.000    2.660   3.015           -0.354      0.325
    140       O      2       6.000    2.646   3.022           -0.376      0.331
    141       Ce     1      12.000    6.654   6.003            0.651     -0.657
    142       Ce     1      12.000    6.735   5.920            0.815     -0.655
    143       Ce     1      12.000    6.733   5.938            0.795     -0.672
    144       Ce     1      12.000    6.656   5.965            0.692     -0.621
    145       O      2       6.000    2.749   2.931           -0.182      0.320
    146       O      2       6.000    2.766   2.914           -0.149      0.320
    147       O      2       6.000    2.612   3.049           -0.437      0.338
    148       O      2       6.000    2.636   3.031           -0.395      0.333
    149       O      2       6.000    2.638   3.030           -0.391      0.332
    150       O      2       6.000    2.651   3.022           -0.372      0.327
    151       O      2       6.000    2.757   2.917           -0.159      0.326
    152       O      2       6.000    2.740   2.939           -0.199      0.322
    153       Ce     1      12.000    6.735   5.937            0.798     -0.672
    154       Ce     1      12.000    6.736   5.931            0.804     -0.667
    155       Ce     1      12.000    6.652   5.993            0.659     -0.644
    156       Ce     1      12.000    6.731   5.919            0.812     -0.649
    157       O      2       6.000    2.650   3.017           -0.367      0.333
    158       O      2       6.000    2.744   2.936           -0.191      0.320
    159       O      2       6.000    2.674   3.002           -0.328      0.324
    160       O      2       6.000    2.739   2.937           -0.198      0.323
    161       O      2       6.000    2.693   2.977           -0.285      0.330
    162       O      2       6.000    2.674   3.002           -0.328      0.324
    163       O      2       6.000    2.762   2.915           -0.153      0.323
    164       O      2       6.000    2.646   3.024           -0.378      0.330
    165       Ce     1      12.000    6.656   5.997            0.659     -0.653
    166       Ce     1      12.000    5.982   6.663           -0.682     -0.645
    167       Ce     1      12.000    6.648   6.002            0.646     -0.650
    168       Ce     1      12.000    6.733   5.920            0.813     -0.654
    169       O      2       6.000    2.705   2.962           -0.256      0.333
    170       O      2       6.000    2.713   2.998           -0.285      0.288
    171       O      2       6.000    2.663   3.011           -0.348      0.326
    172       O      2       6.000    2.681   2.996           -0.315      0.323
    173       O      2       6.000    2.647   3.023           -0.375      0.330
    174       O      2       6.000    2.658   3.011           -0.353      0.330
    175       O      2       6.000    2.678   2.994           -0.317      0.328
    176       O      2       6.000    2.644   3.016           -0.372      0.340
    177       Ce     1      12.000    6.656   6.000            0.657     -0.656
    178       Ce     1      12.000    6.669   5.972            0.698     -0.641
    179       Ce     1      12.000    6.658   5.990            0.668     -0.647
    180       Ce     1      12.000    6.708   5.864            0.843     -0.572
    181       O      2       6.000    2.687   2.972           -0.285      0.340
    182       O      2       6.000    2.747   2.930           -0.182      0.323
    183       O      2       6.000    2.667   3.008           -0.342      0.325
    184       O      2       6.000    2.691   2.974           -0.283      0.335
    185       O      2       6.000    2.763   2.918           -0.155      0.319
    186       O      2       6.000    2.676   3.003           -0.328      0.321
    187       O      2       6.000    2.738   2.941           -0.203      0.321
    188       O      2       6.000    2.642   3.027           -0.384      0.331
    189       Ce     1      12.000    6.737   5.931            0.806     -0.668
    190       Ce     1      12.000    5.986   6.663           -0.677     -0.648
    191       Ce     1      12.000    6.652   5.993            0.660     -0.645
    192       Ce     1      12.000    6.733   5.913            0.821     -0.646
    193       O      2       6.000    2.779   2.896           -0.117      0.325
    194       O      2       6.000    2.760   2.920           -0.160      0.321
    195       O      2       6.000    2.762   2.918           -0.156      0.320
    196       O      2       6.000    2.680   2.993           -0.313      0.327
    197       O      2       6.000    2.664   3.003           -0.339      0.333
    198       O      2       6.000    2.749   2.928           -0.179      0.324
    199       O      2       6.000    2.734   2.944           -0.210      0.322
    200       O      2       6.000    2.838   2.842           -0.004      0.319
    201       Ce     1      12.000    6.665   5.986            0.679     -0.651
    202       Ce     1      12.000    6.668   5.983            0.686     -0.651
    203       Ce     1      12.000    6.655   5.992            0.662     -0.647
    204       Ce     1      12.000    6.671   5.947            0.724     -0.619
    205       O      2       6.000    2.679   2.996           -0.317      0.325
    206       O      2       6.000    2.668   3.008           -0.340      0.325
    207       O      2       6.000    2.745   2.933           -0.188      0.321
    208       O      2       6.000    2.765   2.915           -0.151      0.320
    209       O      2       6.000    2.728   2.950           -0.222      0.322
    210       O      2       6.000    2.764   2.918           -0.154      0.319
    211       O      2       6.000    2.678   2.998           -0.320      0.324
    212       O      2       6.000    2.649   3.014           -0.364      0.337
    213       Ce     1      12.000    5.976   6.665           -0.689     -0.642
    214       Ce     1      12.000    6.655   6.001            0.655     -0.656
    215       Ce     1      12.000    6.662   5.983            0.679     -0.644
    216       Ce     1      12.000    6.735   5.907            0.828     -0.642
    217       O      2       6.000    2.655   3.015           -0.360      0.331
    218       O      2       6.000    2.670   3.006           -0.336      0.324
    219       O      2       6.000    2.667   3.004           -0.338      0.329
    220       O      2       6.000    2.669   3.007           -0.338      0.323
    221       O      2       6.000    2.623   3.035           -0.413      0.342
    222       O      2       6.000    2.670   3.005           -0.335      0.325
    223       O      2       6.000    2.649   3.020           -0.371      0.332
    224       O      2       6.000    2.672   3.003           -0.330      0.325
    225       Ce     1      12.000    6.737   5.938            0.799     -0.674
    226       Ce     1      12.000    6.653   6.001            0.652     -0.653
    227       Ce     1      12.000    6.653   6.001            0.652     -0.655
    228       Ce     1      12.000    6.667   5.957            0.710     -0.624
    229       O      2       6.000    2.635   3.034           -0.399      0.332
    230       O      2       6.000    2.654   3.016           -0.362      0.329
    231       O      2       6.000    2.660   3.017           -0.357      0.323
    232       O      2       6.000    2.662   3.017           -0.354      0.321
    233       O      2       6.000    2.662   3.010           -0.348      0.329
    234       O      2       6.000    2.631   3.036           -0.405      0.332
    235       O      2       6.000    2.617   3.047           -0.429      0.336
    236       O      2       6.000    2.660   3.014           -0.354      0.326
    237       Ce     1      12.000    6.650   6.002            0.648     -0.652
    238       Ce     1      12.000    6.736   5.931            0.805     -0.667
    239       Ce     1      12.000    6.651   6.007            0.644     -0.658
    240       Ce     1      12.000    6.732   5.916            0.816     -0.647
    241       O      2       6.000    2.645   3.026           -0.381      0.329
    242       O      2       6.000    2.665   3.009           -0.344      0.326
    243       O      2       6.000    2.743   2.938           -0.194      0.319
    244       O      2       6.000    2.753   2.928           -0.176      0.319
    245       O      2       6.000    2.710   2.960           -0.250      0.330
    246       O      2       6.000    2.718   2.954           -0.236      0.328
    247       O      2       6.000    2.673   3.004           -0.331      0.323
    248       O      2       6.000    2.651   3.018           -0.367      0.331
    249       Ce     1      12.000    5.978   6.667           -0.689     -0.645
    250       Ce     1      12.000    6.734   5.930            0.804     -0.665
    251       Ce     1      12.000    6.654   6.000            0.654     -0.655
    252       Ce     1      12.000    6.730   5.922            0.808     -0.652
    253       O      2       6.000    2.666   3.009           -0.343      0.325
    254       O      2       6.000    2.666   3.010           -0.344      0.324
    255       O      2       6.000    2.646   3.023           -0.377      0.331
    256       O      2       6.000    2.672   3.004           -0.332      0.324
    257       O      2       6.000    2.762   2.916           -0.154      0.323
    258       O      2       6.000    2.648   3.021           -0.373      0.331
    259       O      2       6.000    2.634   3.032           -0.398      0.333
    260       O      2       6.000    2.667   3.007           -0.340      0.326
    261       Ce     1      12.000    6.656   5.991            0.665     -0.647
    262       Ce     1      12.000    6.662   5.994            0.668     -0.656
    263       Ce     1      12.000    6.732   5.933            0.799     -0.665
    264       Ce     1      12.000    6.735   5.913            0.823     -0.648
    265       O      2       6.000    2.651   3.019           -0.369      0.330
    266       O      2       6.000    2.668   3.007           -0.339      0.324
    267       O      2       6.000    2.635   3.028           -0.393      0.337
    268       O      2       6.000    2.740   2.937           -0.196      0.323
    269       O      2       6.000    2.678   2.996           -0.318      0.326
    270       O      2       6.000    2.665   3.011           -0.346      0.325
    271       O      2       6.000    2.642   3.026           -0.384      0.331
    272       O      2       6.000    2.664   3.010           -0.346      0.325
    273       Ce     1      12.000    6.655   5.996            0.659     -0.651
    274       Ce     1      12.000    6.661   5.996            0.665     -0.657
    275       Ce     1      12.000    6.734   5.930            0.803     -0.664
    276       Ce     1      12.000    6.731   5.925            0.806     -0.655
    277       O      2       6.000    2.639   3.029           -0.390      0.332
    278       O      2       6.000    2.629   3.041           -0.412      0.330
    279       O      2       6.000    2.673   3.003           -0.330      0.324
    280       O      2       6.000    2.667   3.006           -0.340      0.327
    281       O      2       6.000    2.682   2.996           -0.314      0.322
    282       O      2       6.000    2.659   3.014           -0.355      0.327
    283       O      2       6.000    2.665   3.013           -0.348      0.322
    284       O      2       6.000    2.642   3.029           -0.386      0.329
    285       Ce     1      12.000    6.657   5.991            0.665     -0.648
    286       Ce     1      12.000    6.659   5.994            0.664     -0.653
    287       Ce     1      12.000    6.659   5.993            0.665     -0.652
    288       Ce     1      12.000    6.732   5.926            0.806     -0.658
    289       O      2       6.000    2.638   3.028           -0.390      0.335
    290       O      2       6.000    2.677   2.999           -0.322      0.325
    291       O      2       6.000    2.746   2.933           -0.188      0.321
    292       O      2       6.000    2.640   3.027           -0.387      0.333
    293       O      2       6.000    2.684   2.996           -0.312      0.321
    294       O      2       6.000    2.665   3.009           -0.345      0.326
    295       O      2       6.000    2.665   3.012           -0.347      0.323
    296       O      2       6.000    2.638   3.029           -0.391      0.333
    297       Ce     1      12.000    6.672   5.978            0.694     -0.650
    298       Ce     1      12.000    6.659   5.996            0.663     -0.655
    299       Ce     1      12.000    6.664   5.990            0.674     -0.654
    300       Ce     1      12.000    6.731   5.916            0.816     -0.647
    301       O      2       6.000    2.637   3.035           -0.398      0.328
    302       O      2       6.000    2.658   3.014           -0.356      0.327
    303       O      2       6.000    2.637   3.029           -0.393      0.334
    304       O      2       6.000    2.667   3.008           -0.341      0.324
    305       O      2       6.000    2.645   3.026           -0.381      0.329
    306       O      2       6.000    2.699   2.974           -0.274      0.327
    307       O      2       6.000    2.658   3.014           -0.356      0.328
    308       O      2       6.000    2.662   3.015           -0.353      0.322
    309       Ce     1      12.000    6.734   5.936            0.799     -0.670
    310       Ce     1      12.000    6.736   5.939            0.797     -0.676
    311       Ce     1      12.000    6.658   5.998            0.660     -0.656
    312       Ce     1      12.000    6.732   5.908            0.824     -0.641
    313       O      2       6.000    2.701   2.968           -0.267      0.331
    314       O      2       6.000    2.748   2.932           -0.184      0.321
    315       O      2       6.000    2.670   3.004           -0.334      0.325
    316       O      2       6.000    2.670   3.004           -0.334      0.326
    317       O      2       6.000    2.648   3.020           -0.372      0.331
    318       O      2       6.000    2.673   3.003           -0.330      0.324
    319       O      2       6.000    2.749   2.929           -0.180      0.322
    320       O      2       6.000    2.753   2.927           -0.174      0.319
    321       Ce     1      12.000    6.735   5.927            0.808     -0.663
    322       Ce     1      12.000    6.654   5.995            0.659     -0.649
    323       Ce     1      12.000    6.651   6.006            0.646     -0.657

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.145900802388496

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1459008024
  Internal Pressure [bar]    =    -11462.7988545606
  Real energy change         =        -0.0137708083
  Predicted change in energy =        -0.0106860926
  Scaling factor             =         0.0000000000
  Step size                  =         0.1734533213
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              468.656

  Convergence check :
  Max. step size             =         0.1734533213
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0120689797
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0425431207
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0028246736
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =    -11463.8121045606
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4797.194871
 CELL| Vector a [angstrom]:      16.870     0.000     0.000   |a| =    16.870429
 CELL| Vector b [angstrom]:      -0.007    16.858     0.000   |b| =    16.858325
 CELL| Vector c [angstrom]:       0.017     0.016    16.867   |c| =    16.867366
 CELL| Angle (b,c), alpha [degree]:                                    89.944112
 CELL| Angle (a,c), beta  [degree]:                                    89.940575
 CELL| Angle (a,b), gamma [degree]:                                    90.025339
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1947406          cutoff [a.u.]          250.00
 count for grid        2:        1171478          cutoff [a.u.]           83.33
 count for grid        3:         894309          cutoff [a.u.]           27.78
 count for grid        4:         573542          cutoff [a.u.]            9.26
 total gridlevel count  :        4586735

 PW_GRID| Information for grid number                                         21
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2342E-02     Volume (a.u.^3)     32373.0760
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         22
 PW_GRID| Number of the reference grid                                        21
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1316E-01     Volume (a.u.^3)     32373.0760
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         23
 PW_GRID| Number of the reference grid                                        21
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7674E-01     Volume (a.u.^3)     32373.0760
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         24
 PW_GRID| Number of the reference grid                                        21
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3553         Volume (a.u.^3)     32373.0760
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         21
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         22
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         23
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         24
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   14.9     0.00015234     -7649.9735948067 -7.65E+03
     2 OT DIIS     0.80E-01   25.6     0.00011962     -7650.0044858435 -3.09E-02
     3 OT DIIS     0.80E-01   25.6     0.00008442     -7650.0457101238 -4.12E-02
     4 OT DIIS     0.80E-01   25.6     0.00005822     -7650.0804503603 -3.47E-02
     5 OT DIIS     0.80E-01   25.9     0.00004544     -7650.0991762227 -1.87E-02
     6 OT DIIS     0.80E-01   25.8     0.00003552     -7650.1143301582 -1.52E-02
     7 OT DIIS     0.80E-01   25.8     0.00002802     -7650.1260159965 -1.17E-02
     8 OT DIIS     0.80E-01   25.9     0.00002150     -7650.1347675874 -8.75E-03
     9 OT DIIS     0.80E-01   26.0     0.00001806     -7650.1388569454 -4.09E-03
    10 OT DIIS     0.80E-01   25.8     0.00001509     -7650.1422958698 -3.44E-03
    11 OT DIIS     0.80E-01   26.0     0.00001319     -7650.1445260343 -2.23E-03
    12 OT DIIS     0.80E-01   25.8     0.00001190     -7650.1463506509 -1.82E-03
    13 OT DIIS     0.80E-01   25.8     0.00001089     -7650.1479597957 -1.61E-03
    14 OT DIIS     0.80E-01   25.9     0.00001018     -7650.1492682865 -1.31E-03
    15 OT DIIS     0.80E-01   25.8     0.00000953     -7650.1505340061 -1.27E-03

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


  Electronic density on regular grids:      -2585.9999999995        0.0000000005
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000005
  Total charge density g-space grids:           0.0000000005

  Overlap energy of the core charge distribution:               0.00000000003021
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4494.71812041589874
  Hartree energy:                                            6463.13180376702621
  Exchange-correlation energy:                              -1320.23316982490132

  Total energy:                                             -7650.15053400605575

  outer SCF iter =    1 RMS gradient =   0.95E-05 energy =      -7650.1505340061
  outer SCF loop converged in   1 iterations or   15 steps


  Integrated absolute spin density  :                             163.9367160062
  Ideal and single determinant S**2 :                    2.000000      69.686327

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_5.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_5.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.932270     5.035437     1.032294     0.896833
       2     O        2         3.113293     3.402717    -0.516010    -0.289423
       3     O        2         3.021435     3.486435    -0.507871    -0.465000
       4     O        2         3.122046     3.395219    -0.517265    -0.273173
       5     O        2         3.079062     3.448040    -0.527102    -0.368978
       6     O        2         3.020100     3.486237    -0.506336    -0.466137
       7     O        2         3.174101     3.358768    -0.532869    -0.184668
       8     O        2         3.075386     3.449159    -0.524545    -0.373773
       9     O        2         3.197328     3.336447    -0.533775    -0.139120
      10     Ce       1         5.850620     5.097899     1.051482     0.752721
      11     Ce       1         5.934470     5.036257     1.029274     0.898213
      12     Ce       1         5.846817     5.100566     1.052617     0.746251
      13     Ce       1         5.930669     5.033653     1.035677     0.897016
      14     O        2         3.069310     3.451855    -0.521165    -0.382545
      15     O        2         3.062491     3.458702    -0.521193    -0.396212
      16     O        2         3.073290     3.452674    -0.525963    -0.379384
      17     O        2         3.068102     3.454779    -0.522881    -0.386677
      18     O        2         2.992790     3.504535    -0.497325    -0.511745
      19     O        2         3.088999     3.437350    -0.526349    -0.348351
      20     O        2         3.037729     3.473473    -0.511202    -0.435744
      21     O        2         3.065469     3.456128    -0.521597    -0.390659
      22     Ce       1         5.940047     5.036722     1.023231     0.903326
      23     Ce       1         5.938815     5.038280     1.022905     0.900535
      24     Ce       1         5.929632     5.049532     1.020835     0.880100
      25     Ce       1         5.934497     5.033225     1.032278     0.901272
      26     O        2         3.168148     3.366351    -0.534499    -0.198203
      27     O        2         3.276890     3.254361    -0.531251     0.022529
      28     O        2         3.061327     3.460710    -0.522037    -0.399383
      29     O        2         3.099496     3.418124    -0.517620    -0.318629
      30     O        2         3.153589     3.379040    -0.532629    -0.225451
      31     O        2         3.067570     3.455451    -0.523021    -0.387881
      32     O        2         3.219908     3.303056    -0.522964    -0.083148
      33     O        2         3.120448     3.398709    -0.519157    -0.278261
      34     Ce       1         5.861225     5.092677     1.046097     0.768548
      35     Ce       1         5.142570     5.785885     1.071545    -0.643315
      36     Ce       1         5.847937     5.102264     1.049799     0.745673
      37     Ce       1         5.847923     5.092704     1.059373     0.755219
      38     O        2         3.119998     3.407292    -0.527290    -0.287294
      39     O        2         3.151643     3.379857    -0.531499    -0.228214
      40     O        2         3.176258     3.355097    -0.531355    -0.178840
      41     O        2         3.161729     3.396756    -0.558485    -0.235027
      42     O        2         3.133971     3.391082    -0.525052    -0.257111
      43     O        2         3.114158     3.398009    -0.512167    -0.283850
      44     O        2         3.075161     3.448769    -0.523931    -0.373608
      45     O        2         3.068734     3.456182    -0.524916    -0.387448
      46     Ce       1         5.153021     5.774226     1.072753    -0.621205
      47     Ce       1         5.846774     5.093584     1.059642     0.753191
      48     Ce       1         6.006641     5.048216     0.945143     0.958425
      49     Ce       1         5.946998     5.029883     1.023118     0.917115
      50     O        2         3.013385     3.489009    -0.502394    -0.475624
      51     O        2         3.068389     3.454255    -0.522644    -0.385866
      52     O        2         3.070247     3.452553    -0.522799    -0.382306
      53     O        2         3.065873     3.456940    -0.522813    -0.391067
      54     O        2         3.047696     3.470923    -0.518619    -0.423228
      55     O        2         3.071274     3.452130    -0.523404    -0.380855
      56     O        2         3.162334     3.367133    -0.529467    -0.204799
      57     O        2         3.059986     3.461806    -0.521792    -0.401821
      58     Ce       1         5.856833     5.094489     1.048678     0.762345
      59     Ce       1         5.846009     5.098815     1.055176     0.747193
      60     Ce       1         5.851737     5.098342     1.049920     0.753395
      61     Ce       1         5.937076     5.038828     1.024095     0.898248
      62     O        2         3.117597     3.399777    -0.517375    -0.282180
      63     O        2         3.115845     3.447798    -0.563642    -0.331953
      64     O        2         3.212806     3.359162    -0.571968    -0.146356
      65     O        2         3.082149     3.469598    -0.551747    -0.387449
      66     O        2         3.212617     3.320122    -0.532739    -0.107506
      67     O        2         3.033118     3.475071    -0.508190    -0.441953
      68     O        2         3.160723     3.367268    -0.527990    -0.206545
      69     Ce       1         5.993753     5.057902     0.948345     0.935851
      70     Ce       1         5.993449     5.062260     0.944291     0.931189
      71     Ce       1         5.929791     5.036043     1.034166     0.893748
      72     Ce       1         5.870738     5.066587     1.062675     0.804151
      73     O        2         3.040587     3.472955    -0.513542    -0.432367
      74     O        2         3.109692     3.405592    -0.515285    -0.295900
      75     O        2         3.073589     3.449395    -0.522984    -0.375806
      76     O        2         3.142345     3.375517    -0.517862    -0.233172
      77     O        2         3.112393     3.409489    -0.521882    -0.297096
      78     O        2         3.076844     3.445021    -0.521865    -0.368176
      79     O        2         3.168934     3.364442    -0.533376    -0.195508
      80     O        2         3.161982     3.370501    -0.532483    -0.208518
      81     Ce       1         5.924946     5.048504     1.026550     0.876442
      82     Ce       1         5.162749     5.772130     1.065121    -0.609382
      83     Ce       1         5.930106     5.038003     1.031891     0.892102
      84     Ce       1         5.137774     5.789001     1.073225    -0.651226
      85     O        2         3.203087     3.330199    -0.533286    -0.127112
      86     O        2         2.998582     3.501309    -0.499891    -0.502728
      87     O        2         3.148529     3.379045    -0.527574    -0.230516
      88     O        2         3.155434     3.372287    -0.527721    -0.216853
      89     O        2         3.141214     3.390277    -0.531491    -0.249063
      90     O        2         3.185032     3.345622    -0.530654    -0.160589
      91     O        2         3.065649     3.457445    -0.523094    -0.391796
      92     O        2         3.085364     3.444955    -0.530319    -0.359591
      93     Ce       1         5.146748     5.785673     1.067579    -0.638925
      94     Ce       1         5.848816     5.099599     1.051585     0.749217
      95     Ce       1         5.834940     5.110342     1.054718     0.724597
      96     Ce       1         5.933696     5.031470     1.034834     0.902226
      97     O        2         3.096668     3.420182    -0.516850    -0.323514
      98     O        2         3.067118     3.455459    -0.522578    -0.388341
      99     O        2         3.120643     3.442376    -0.563019    -0.321733
     100     O        2         3.043359     3.471086    -0.514445    -0.427727
     101     O        2         3.051027     3.468486    -0.519513    -0.417459
     102     O        2         3.093291     3.435301    -0.528592    -0.342011
     103     O        2         3.071631     3.454651    -0.526282    -0.383020
     104     O        2         3.050778     3.460945    -0.511723    -0.410167
     105     Ce       1         5.863147     5.080174     1.056680     0.782973
     106     Ce       1         5.854271     5.095867     1.049863     0.758404
     107     Ce       1         5.848652     5.101181     1.050167     0.747471
     108     Ce       1         5.930517     5.034835     1.034648     0.895683
     109     O        2         3.165991     3.362180    -0.528171    -0.196189
     110     O        2         3.030078     3.479270    -0.509348    -0.449191
     111     O        2         3.114167     3.403157    -0.517325    -0.288990
     112     O        2         3.042199     3.469824    -0.512023    -0.427625
     113     O        2         3.069224     3.457203    -0.526427    -0.387979
     114     O        2         3.183016     3.350190    -0.533206    -0.167175
     115     O        2         3.074917     3.449090    -0.524007    -0.374173
     116     O        2         3.142616     3.388602    -0.531217    -0.245986
     117     Ce       1         5.930624     5.043292     1.026084     0.887332
     118     Ce       1         5.937880     5.038844     1.023276     0.899036
     119     Ce       1         5.857138     5.093825     1.049037     0.763313
     120     Ce       1         5.854021     5.088972     1.057007     0.765049
     121     O        2         3.025721     3.483758    -0.509479    -0.458037
     122     O        2         3.026547     3.484247    -0.510794    -0.457700
     123     O        2         3.079308     3.448584    -0.527892    -0.369276
     124     O        2         3.064056     3.457526    -0.521582    -0.393471
     125     O        2         3.059532     3.459802    -0.519334    -0.400269
     126     O        2         3.062080     3.461853    -0.523934    -0.399773
     127     O        2         3.067803     3.457163    -0.524966    -0.389360
     128     O        2         3.030017     3.481038    -0.511055    -0.451020
     129     Ce       1         5.868197     5.087088     1.044715     0.781110
     130     Ce       1         5.863975     5.088546     1.047478     0.775429
     131     Ce       1         5.863270     5.091616     1.045115     0.771654
     132     Ce       1         5.931554     5.032347     1.036099     0.899206
     133     O        2         3.065698     3.458568    -0.524267    -0.392870
     134     O        2         3.075901     3.451644    -0.527545    -0.375744
     135     O        2         3.047686     3.471677    -0.519363    -0.423990
     136     O        2         3.030011     3.480475    -0.510486    -0.450464
     137     O        2         3.043613     3.471020    -0.514633    -0.427407
     138     O        2         3.019207     3.488821    -0.508028    -0.469614
     139     O        2         3.055755     3.463691    -0.519446    -0.407936
     140     O        2         3.035427     3.476145    -0.511572    -0.440718
     141     Ce       1         5.865617     5.092519     1.041864     0.773099
     142     Ce       1         5.942337     5.031257     1.026406     0.911081
     143     Ce       1         5.939531     5.037832     1.022638     0.901699
     144     Ce       1         5.855328     5.079690     1.064981     0.775638
     145     O        2         3.160642     3.370264    -0.530906    -0.209621
     146     O        2         3.181334     3.350212    -0.531547    -0.168878
     147     O        2         2.999022     3.500314    -0.499336    -0.501291
     148     O        2         3.027585     3.481274    -0.508859    -0.453689
     149     O        2         3.029410     3.480332    -0.509742    -0.450922
     150     O        2         3.043566     3.472569    -0.516135    -0.429004
     151     O        2         3.171869     3.352565    -0.524433    -0.180696
     152     O        2         3.152147     3.376527    -0.528673    -0.224380
     153     Ce       1         5.942284     5.036912     1.020804     0.905372
     154     Ce       1         5.929813     5.042472     1.027715     0.887341
     155     Ce       1         5.849424     5.094206     1.056369     0.755218
     156     Ce       1         5.933934     5.036740     1.029325     0.897194
     157     O        2         3.042208     3.470679    -0.512886    -0.428471
     158     O        2         3.148296     3.380804    -0.529100    -0.232508
     159     O        2         3.073218     3.451836    -0.525054    -0.378618
     160     O        2         3.155031     3.371128    -0.526160    -0.216097
     161     O        2         3.100414     3.418690    -0.519105    -0.318276
     162     O        2         3.074479     3.451482    -0.525961    -0.377003
     163     O        2         3.179818     3.350307    -0.530125    -0.170489
     164     O        2         3.040904     3.473883    -0.514787    -0.432979
     165     Ce       1         5.855396     5.095328     1.049275     0.760068
     166     Ce       1         5.153628     5.779140     1.067232    -0.625512
     167     Ce       1         5.840733     5.108690     1.050577     0.732044
     168     Ce       1         5.934822     5.037650     1.027528     0.897173
     169     O        2         3.119829     3.405727    -0.525557    -0.285898
     170     O        2         3.118774     3.444941    -0.563715    -0.326167
     171     O        2         3.060786     3.461304    -0.522090    -0.400518
     172     O        2         3.082652     3.445552    -0.528204    -0.362900
     173     O        2         3.044363     3.473938    -0.518302    -0.429575
     174     O        2         3.054159     3.462536    -0.516695    -0.408377
     175     O        2         3.081823     3.441789    -0.523613    -0.359966
     176     O        2         3.034444     3.471473    -0.505917    -0.437029
     177     Ce       1         5.863887     5.091249     1.044864     0.772638
     178     Ce       1         5.861863     5.080127     1.058010     0.781735
     179     Ce       1         5.853684     5.094524     1.051793     0.759160
     180     Ce       1         5.984420     5.071441     0.944139     0.912979
     181     O        2         3.096192     3.418675    -0.514868    -0.322483
     182     O        2         3.152699     3.372462    -0.525161    -0.219763
     183     O        2         3.069652     3.453584    -0.523236    -0.383932
     184     O        2         3.099506     3.412589    -0.512094    -0.313083
     185     O        2         3.171342     3.359350    -0.530693    -0.188008
     186     O        2         3.074695     3.450982    -0.525677    -0.376286
     187     O        2         3.151014     3.377281    -0.528295    -0.226267
     188     O        2         3.028942     3.479122    -0.508064    -0.450181
     189     Ce       1         5.932230     5.042413     1.025357     0.889817
     190     Ce       1         5.163393     5.769349     1.067258    -0.605956
     191     Ce       1         5.847475     5.101506     1.051019     0.745970
     192     Ce       1         5.922895     5.042185     1.034921     0.880710
     193     O        2         3.192513     3.332419    -0.524932    -0.139907
     194     O        2         3.175752     3.356174    -0.531926    -0.180421
     195     O        2         3.171791     3.359258    -0.531049    -0.187468
     196     O        2         3.082655     3.443860    -0.526514    -0.361205
     197     O        2         3.060488     3.456640    -0.517127    -0.396152
     198     O        2         3.156287     3.372152    -0.528439    -0.215865
     199     O        2         3.152951     3.379906    -0.532857    -0.226955
     200     O        2         3.272872     3.261107    -0.533980     0.011765
     201     Ce       1         5.860813     5.089019     1.050168     0.771795
     202     Ce       1         5.860602     5.088402     1.050996     0.772200
     203     Ce       1         5.841006     5.105647     1.053348     0.735359
     204     Ce       1         5.861231     5.073700     1.065069     0.787530
     205     O        2         3.080475     3.446066    -0.526541    -0.365592
     206     O        2         3.069088     3.455278    -0.524366    -0.386190
     207     O        2         3.159780     3.367899    -0.527679    -0.208120
     208     O        2         3.180030     3.351504    -0.531534    -0.171475
     209     O        2         3.143948     3.386253    -0.530201    -0.242305
     210     O        2         3.175669     3.358369    -0.534037    -0.182700
     211     O        2         3.080601     3.446192    -0.526793    -0.365591
     212     O        2         3.042200     3.466189    -0.508389    -0.423989
     213     Ce       1         5.154111     5.776511     1.069378    -0.622399
     214     Ce       1         5.854321     5.096149     1.049531     0.758172
     215     Ce       1         5.840542     5.101164     1.058294     0.739379
     216     Ce       1         5.935582     5.033168     1.031250     0.902414
     217     O        2         3.053715     3.463352    -0.517067    -0.409637
     218     O        2         3.070780     3.453703    -0.524483    -0.382922
     219     O        2         3.067198     3.453386    -0.520583    -0.386188
     220     O        2         3.067369     3.456558    -0.523927    -0.389188
     221     O        2         3.017114     3.487076    -0.504191    -0.469962
     222     O        2         3.066364     3.456494    -0.522857    -0.390130
     223     O        2         3.042845     3.470476    -0.513321    -0.427630
     224     O        2         3.072738     3.452148    -0.524886    -0.379411
     225     Ce       1         5.932719     5.044141     1.023140     0.888578
     226     Ce       1         5.857744     5.096429     1.045828     0.761315
     227     Ce       1         5.855913     5.097396     1.046691     0.758517
     228     Ce       1         5.867851     5.076507     1.055642     0.791344
     229     O        2         3.028512     3.484358    -0.512870    -0.455846
     230     O        2         3.049000     3.467770    -0.516771    -0.418770
     231     O        2         3.060711     3.463319    -0.524030    -0.402608
     232     O        2         3.059620     3.464687    -0.524308    -0.405067
     233     O        2         3.055434     3.461800    -0.517234    -0.406366
     234     O        2         3.020028     3.486842    -0.506870    -0.466813
     235     O        2         3.009293     3.495679    -0.504972    -0.486385
     236     O        2         3.058141     3.462906    -0.521047    -0.404765
     237     Ce       1         5.856758     5.093636     1.049606     0.763122
     238     Ce       1         5.941968     5.035542     1.022491     0.906426
     239     Ce       1         5.858481     5.098086     1.043433     0.760395
     240     Ce       1         5.933986     5.035753     1.030262     0.898233
     241     O        2         3.036186     3.478714    -0.514900    -0.442527
     242     O        2         3.063721     3.458639    -0.522359    -0.394918
     243     O        2         3.155515     3.375207    -0.530721    -0.219692
     244     O        2         3.164511     3.366316    -0.530827    -0.201806
     245     O        2         3.111819     3.404621    -0.516440    -0.292801
     246     O        2         3.124516     3.393665    -0.518181    -0.269149
     247     O        2         3.070723     3.453573    -0.524296    -0.382850
     248     O        2         3.046337     3.468939    -0.515276    -0.422602
     249     Ce       1         5.152376     5.782601     1.065023    -0.630225
     250     Ce       1         5.932023     5.040756     1.027221     0.891267
     251     Ce       1         5.854620     5.095609     1.049770     0.759011
     252     Ce       1         5.940714     5.031700     1.027586     0.909015
     253     O        2         3.067259     3.456480    -0.523739    -0.389222
     254     O        2         3.065703     3.457644    -0.523347    -0.391941
     255     O        2         3.037691     3.474475    -0.512166    -0.436784
     256     O        2         3.073593     3.452329    -0.525922    -0.378736
     257     O        2         3.181126     3.348599    -0.529725    -0.167473
     258     O        2         3.043643     3.470715    -0.514358    -0.427072
     259     O        2         3.023398     3.484461    -0.507859    -0.461062
     260     O        2         3.068016     3.454858    -0.522874    -0.386842
     261     Ce       1         5.849964     5.096388     1.053647     0.753576
     262     Ce       1         5.855242     5.095478     1.049279     0.759764
     263     Ce       1         5.937513     5.038486     1.024001     0.899027
     264     Ce       1         5.948070     5.024690     1.027240     0.923380
     265     O        2         3.043544     3.470776    -0.514320    -0.427232
     266     O        2         3.070681     3.454545    -0.525227    -0.383864
     267     O        2         3.026872     3.480107    -0.506979    -0.453236
     268     O        2         3.150071     3.377680    -0.527750    -0.227609
     269     O        2         3.080610     3.446057    -0.526667    -0.365447
     270     O        2         3.061063     3.461178    -0.522241    -0.400114
     271     O        2         3.037965     3.475408    -0.513373    -0.437443
     272     O        2         3.062519     3.459740    -0.522260    -0.397221
     273     Ce       1         5.855810     5.097399     1.046791     0.758411
     274     Ce       1         5.862219     5.092798     1.044983     0.769420
     275     Ce       1         5.929822     5.040962     1.029215     0.888860
     276     Ce       1         5.941185     5.033661     1.025154     0.907524
     277     O        2         3.031651     3.479288    -0.510938    -0.447637
     278     O        2         3.020346     3.489447    -0.509793    -0.469100
     279     O        2         3.072908     3.452311    -0.525219    -0.379402
     280     O        2         3.066862     3.454694    -0.521556    -0.387831
     281     O        2         3.086868     3.444277    -0.531145    -0.357409
     282     O        2         3.057538     3.462199    -0.519737    -0.404662
     283     O        2         3.064023     3.461073    -0.525096    -0.397051
     284     O        2         3.033327     3.479203    -0.512531    -0.445876
     285     Ce       1         5.851326     5.090539     1.058136     0.760787
     286     Ce       1         5.854751     5.094731     1.050518     0.760019
     287     Ce       1         5.863937     5.089942     1.046121     0.773995
     288     Ce       1         5.936779     5.038512     1.024710     0.898267
     289     O        2         3.033673     3.477098    -0.510771    -0.443426
     290     O        2         3.077945     3.447341    -0.525285    -0.369396
     291     O        2         3.158219     3.371444    -0.529663    -0.213225
     292     O        2         3.034838     3.476419    -0.511257    -0.441581
     293     O        2         3.084776     3.444721    -0.529498    -0.359945
     294     O        2         3.065126     3.458204    -0.523330    -0.393078
     295     O        2         3.060603     3.462225    -0.522828    -0.401622
     296     O        2         3.035775     3.477092    -0.512867    -0.441317
     297     Ce       1         5.856818     5.092625     1.050557     0.764193
     298     Ce       1         5.856507     5.091144     1.052349     0.765363
     299     Ce       1         5.858208     5.094082     1.047710     0.764126
     300     Ce       1         5.937564     5.034084     1.028352     0.903480
     301     O        2         3.022522     3.488853    -0.511376    -0.466331
     302     O        2         3.059453     3.460795    -0.520248    -0.401342
     303     O        2         3.026940     3.481315    -0.508255    -0.454375
     304     O        2         3.070239     3.453935    -0.524174    -0.383696
     305     O        2         3.038370     3.475008    -0.513378    -0.436639
     306     O        2         3.101035     3.417331    -0.518366    -0.316296
     307     O        2         3.061114     3.461093    -0.522208    -0.399979
     308     O        2         3.060321     3.463282    -0.523603    -0.402961
     309     Ce       1         5.930373     5.045078     1.024550     0.885295
     310     Ce       1         5.936696     5.041412     1.021892     0.895285
     311     Ce       1         5.858213     5.095661     1.046126     0.762553
     312     Ce       1         5.930116     5.035520     1.034364     0.894597
     313     O        2         3.102519     3.414219    -0.516738    -0.311700
     314     O        2         3.154835     3.375312    -0.530147    -0.220478
     315     O        2         3.070447     3.453253    -0.523699    -0.382806
     316     O        2         3.072150     3.451323    -0.523474    -0.379173
     317     O        2         3.039333     3.473525    -0.512859    -0.434192
     318     O        2         3.075653     3.451073    -0.526726    -0.375420
     319     O        2         3.167039     3.362317    -0.529356    -0.195278
     320     O        2         3.168381     3.362432    -0.530813    -0.194052
     321     Ce       1         5.931476     5.037468     1.031056     0.894008
     322     Ce       1         5.852461     5.099525     1.048014     0.752936
     323     Ce       1         5.848530     5.103293     1.048178     0.745237
 # Total charge and spin     1294.000000  1292.000000     0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.731   5.920            0.811     -0.651
      2       O      2       6.000    2.708   2.956           -0.248      0.336
      3       O      2       6.000    2.632   3.033           -0.401      0.335
      4       O      2       6.000    2.714   2.950           -0.235      0.336
      5       O      2       6.000    2.677   2.996           -0.320      0.327
      6       O      2       6.000    2.629   3.032           -0.402      0.339
      7       O      2       6.000    2.757   2.918           -0.161      0.325
      8       O      2       6.000    2.676   2.999           -0.323      0.325
      9       O      2       6.000    2.780   2.901           -0.122      0.319
     10       Ce     1      12.000    6.659   5.995            0.664     -0.654
     11       Ce     1      12.000    6.736   5.930            0.807     -0.666
     12       Ce     1      12.000    6.663   5.991            0.672     -0.653
     13       Ce     1      12.000    6.728   5.923            0.805     -0.651
     14       O      2       6.000    2.669   3.000           -0.331      0.331
     15       O      2       6.000    2.664   3.006           -0.343      0.330
     16       O      2       6.000    2.673   3.002           -0.329      0.326
     17       O      2       6.000    2.670   3.003           -0.333      0.327
     18       O      2       6.000    2.608   3.049           -0.441      0.343
     19       O      2       6.000    2.685   2.986           -0.301      0.330
     20       O      2       6.000    2.643   3.019           -0.376      0.338
     21       O      2       6.000    2.665   3.003           -0.339      0.332
     22       Ce     1      12.000    6.734   5.942            0.792     -0.676
     23       Ce     1      12.000    6.732   5.944            0.788     -0.676
     24       Ce     1      12.000    6.731   5.950            0.781     -0.681
     25       Ce     1      12.000    6.728   5.922            0.807     -0.650
     26       O      2       6.000    2.752   2.924           -0.172      0.325
     27       O      2       6.000    2.847   2.829            0.017      0.324
     28       O      2       6.000    2.663   3.008           -0.345      0.329
     29       O      2       6.000    2.696   2.971           -0.275      0.332
     30       O      2       6.000    2.740   2.935           -0.195      0.324
     31       O      2       6.000    2.668   3.004           -0.336      0.328
     32       O      2       6.000    2.798   2.870           -0.071      0.332
     33       O      2       6.000    2.714   2.953           -0.239      0.333
     34       Ce     1      12.000    6.663   5.998            0.665     -0.661
     35       Ce     1      12.000    5.979   6.666           -0.688     -0.645
     36       Ce     1      12.000    6.654   6.002            0.652     -0.655
     37       Ce     1      12.000    6.654   5.980            0.674     -0.634
     38       O      2       6.000    2.708   2.958           -0.249      0.334
     39       O      2       6.000    2.738   2.936           -0.198      0.326
     40       O      2       6.000    2.761   2.917           -0.156      0.322
     41       O      2       6.000    2.750   2.955           -0.204      0.295
     42       O      2       6.000    2.724   2.945           -0.221      0.331
     43       O      2       6.000    2.709   2.953           -0.244      0.338
     44       O      2       6.000    2.673   2.997           -0.324      0.330
     45       O      2       6.000    2.670   3.005           -0.336      0.325
     46       Ce     1      12.000    5.984   6.662           -0.678     -0.647
     47       Ce     1      12.000    6.657   5.990            0.667     -0.647
     48       Ce     1      12.000    6.734   5.834            0.900     -0.568
     49       Ce     1      12.000    6.736   5.930            0.806     -0.666
     50       O      2       6.000    2.623   3.033           -0.410      0.345
     51       O      2       6.000    2.669   3.003           -0.334      0.328
     52       O      2       6.000    2.672   3.001           -0.330      0.327
     53       O      2       6.000    2.667   3.004           -0.338      0.329
     54       O      2       6.000    2.651   3.016           -0.365      0.333
     55       O      2       6.000    2.671   3.001           -0.330      0.329
     56       O      2       6.000    2.748   2.926           -0.178      0.326
     57       O      2       6.000    2.663   3.011           -0.348      0.327
     58       Ce     1      12.000    6.662   5.998            0.664     -0.660
     59       Ce     1      12.000    6.663   5.995            0.669     -0.658
     60       Ce     1      12.000    6.660   5.994            0.666     -0.654
     61       Ce     1      12.000    6.740   5.926            0.813     -0.666
     62       O      2       6.000    2.713   2.956           -0.243      0.331
     63       O      2       6.000    2.708   2.997           -0.289      0.294
     64       O      2       6.000    2.792   2.920           -0.129      0.288
     65       O      2       6.000    2.680   3.016           -0.336      0.304
     66       O      2       6.000    2.792   2.887           -0.095      0.322
     67       O      2       6.000    2.640   3.021           -0.381      0.339
     68       O      2       6.000    2.746   2.926           -0.179      0.328
     69       Ce     1      12.000    6.718   5.851            0.867     -0.569
     70       Ce     1      12.000    6.709   5.867            0.842     -0.576
     71       Ce     1      12.000    6.735   5.933            0.802     -0.668
     72       Ce     1      12.000    6.667   5.963            0.704     -0.630
     73       O      2       6.000    2.646   3.019           -0.373      0.335
     74       O      2       6.000    2.705   2.960           -0.255      0.334
     75       O      2       6.000    2.674   2.999           -0.325      0.327
     76       O      2       6.000    2.735   2.935           -0.200      0.330
     77       O      2       6.000    2.707   2.963           -0.256      0.329
     78       O      2       6.000    2.677   2.995           -0.318      0.328
     79       O      2       6.000    2.755   2.926           -0.170      0.319
     80       O      2       6.000    2.747   2.928           -0.182      0.325
     81       Ce     1      12.000    6.735   5.941            0.794     -0.677
     82       Ce     1      12.000    5.992   6.663           -0.671     -0.655
     83       Ce     1      12.000    6.737   5.937            0.800     -0.673
     84       Ce     1      12.000    5.960   6.667           -0.706     -0.627
     85       O      2       6.000    2.782   2.894           -0.112      0.324
     86       O      2       6.000    2.612   3.046           -0.434      0.342
     87       O      2       6.000    2.737   2.937           -0.200      0.326
     88       O      2       6.000    2.742   2.931           -0.189      0.327
     89       O      2       6.000    2.731   2.947           -0.216      0.323
     90       O      2       6.000    2.768   2.909           -0.141      0.323
     91       O      2       6.000    2.667   3.006           -0.339      0.327
     92       O      2       6.000    2.683   2.994           -0.311      0.322
     93       Ce     1      12.000    5.982   6.666           -0.684     -0.648
     94       Ce     1      12.000    6.653   6.005            0.648     -0.658
     95       Ce     1      12.000    6.652   6.002            0.650     -0.654
     96       Ce     1      12.000    6.724   5.923            0.801     -0.647
     97       O      2       6.000    2.691   2.969           -0.278      0.339
     98       O      2       6.000    2.669   3.004           -0.335      0.327
     99       O      2       6.000    2.713   2.993           -0.280      0.293
    100       O      2       6.000    2.647   3.017           -0.370      0.336
    101       O      2       6.000    2.654   3.014           -0.360      0.331
    102       O      2       6.000    2.688   2.984           -0.297      0.328
    103       O      2       6.000    2.672   3.003           -0.331      0.325
    104       O      2       6.000    2.654   3.007           -0.353      0.338
    105       Ce     1      12.000    6.665   5.984            0.681     -0.649
    106       Ce     1      12.000    6.659   6.001            0.658     -0.660
    107       Ce     1      12.000    6.653   6.004            0.649     -0.656
    108       Ce     1      12.000    6.731   5.916            0.815     -0.647
    109       O      2       6.000    2.751   2.921           -0.170      0.328
    110       O      2       6.000    2.637   3.025           -0.388      0.338
    111       O      2       6.000    2.709   2.957           -0.248      0.334
    112       O      2       6.000    2.648   3.016           -0.368      0.337
    113       O      2       6.000    2.669   3.006           -0.337      0.325
    114       O      2       6.000    2.766   2.913           -0.147      0.321
    115       O      2       6.000    2.673   2.997           -0.324      0.330
    116       O      2       6.000    2.731   2.945           -0.214      0.324
    117       Ce     1      12.000    6.731   5.940            0.792     -0.671
    118       Ce     1      12.000    6.738   5.937            0.801     -0.676
    119       Ce     1      12.000    6.662   5.998            0.664     -0.660
    120       Ce     1      12.000    6.663   5.974            0.689     -0.637
    121       O      2       6.000    2.634   3.029           -0.395      0.337
    122       O      2       6.000    2.635   3.031           -0.396      0.334
    123       O      2       6.000    2.677   2.997           -0.321      0.326
    124       O      2       6.000    2.664   3.005           -0.341      0.332
    125       O      2       6.000    2.660   3.007           -0.347      0.333
    126       O      2       6.000    2.663   3.009           -0.346      0.328
    127       O      2       6.000    2.668   3.006           -0.338      0.326
    128       O      2       6.000    2.638   3.027           -0.389      0.336
    129       Ce     1      12.000    6.663   5.997            0.667     -0.660
    130       Ce     1      12.000    6.661   5.997            0.663     -0.658
    131       Ce     1      12.000    6.665   5.998            0.667     -0.663
    132       Ce     1      12.000    6.727   5.920            0.807     -0.647
    133       O      2       6.000    2.666   3.007           -0.341      0.326
    134       O      2       6.000    2.675   3.000           -0.325      0.325
    135       O      2       6.000    2.652   3.019           -0.367      0.329
    136       O      2       6.000    2.638   3.026           -0.389      0.336
    137       O      2       6.000    2.648   3.018           -0.370      0.335
    138       O      2       6.000    2.629   3.035           -0.406      0.337
    139       O      2       6.000    2.659   3.012           -0.352      0.329
    140       O      2       6.000    2.641   3.022           -0.380      0.337
    141       Ce     1      12.000    6.659   6.005            0.653     -0.664
    142       Ce     1      12.000    6.736   5.929            0.807     -0.664
    143       Ce     1      12.000    6.733   5.945            0.788     -0.679
    144       Ce     1      12.000    6.663   5.969            0.694     -0.632
    145       O      2       6.000    2.747   2.929           -0.182      0.323
    146       O      2       6.000    2.765   2.912           -0.147      0.323
    147       O      2       6.000    2.613   3.045           -0.432      0.342
    148       O      2       6.000    2.636   3.027           -0.391      0.336
    149       O      2       6.000    2.638   3.026           -0.389      0.336
    150       O      2       6.000    2.649   3.019           -0.370      0.331
    151       O      2       6.000    2.757   2.914           -0.157      0.330
    152       O      2       6.000    2.741   2.935           -0.194      0.324
    153       Ce     1      12.000    6.734   5.945            0.789     -0.679
    154       Ce     1      12.000    6.734   5.940            0.794     -0.674
    155       Ce     1      12.000    6.653   5.998            0.654     -0.651
    156       Ce     1      12.000    6.729   5.929            0.801     -0.658
    157       O      2       6.000    2.646   3.016           -0.370      0.338
    158       O      2       6.000    2.737   2.939           -0.202      0.324
    159       O      2       6.000    2.672   3.000           -0.328      0.328
    160       O      2       6.000    2.742   2.930           -0.188      0.327
    161       O      2       6.000    2.697   2.971           -0.274      0.333
    162       O      2       6.000    2.673   3.000           -0.327      0.327
    163       O      2       6.000    2.763   2.911           -0.148      0.326
    164       O      2       6.000    2.646   3.020           -0.374      0.334
    165       Ce     1      12.000    6.659   6.002            0.657     -0.660
    166       Ce     1      12.000    5.990   6.662           -0.673     -0.652
    167       Ce     1      12.000    6.648   6.008            0.640     -0.657
    168       Ce     1      12.000    6.732   5.930            0.803     -0.662
    169       O      2       6.000    2.710   2.956           -0.247      0.334
    170       O      2       6.000    2.712   2.995           -0.284      0.293
    171       O      2       6.000    2.661   3.009           -0.348      0.329
    172       O      2       6.000    2.680   2.994           -0.314      0.327
    173       O      2       6.000    2.648   3.019           -0.371      0.333
    174       O      2       6.000    2.656   3.009           -0.352      0.335
    175       O      2       6.000    2.678   2.991           -0.313      0.331
    176       O      2       6.000    2.639   3.015           -0.376      0.345
    177       Ce     1      12.000    6.660   6.003            0.656     -0.663
    178       Ce     1      12.000    6.671   5.978            0.694     -0.649
    179       Ce     1      12.000    6.659   5.995            0.663     -0.654
    180       Ce     1      12.000    6.705   5.871            0.835     -0.576
    181       O      2       6.000    2.691   2.967           -0.276      0.341
    182       O      2       6.000    2.741   2.932           -0.191      0.327
    183       O      2       6.000    2.671   3.002           -0.332      0.327
    184       O      2       6.000    2.697   2.965           -0.268      0.337
    185       O      2       6.000    2.756   2.920           -0.164      0.324
    186       O      2       6.000    2.675   3.000           -0.325      0.325
    187       O      2       6.000    2.740   2.936           -0.196      0.324
    188       O      2       6.000    2.638   3.025           -0.387      0.337
    189       Ce     1      12.000    6.734   5.940            0.794     -0.675
    190       Ce     1      12.000    5.995   6.660           -0.665     -0.655
    191       Ce     1      12.000    6.655   5.998            0.656     -0.653
    192       Ce     1      12.000    6.734   5.921            0.813     -0.655
    193       O      2       6.000    2.776   2.895           -0.119      0.329
    194       O      2       6.000    2.760   2.917           -0.157      0.324
    195       O      2       6.000    2.756   2.920           -0.163      0.324
    196       O      2       6.000    2.679   2.991           -0.313      0.330
    197       O      2       6.000    2.660   3.002           -0.342      0.338
    198       O      2       6.000    2.743   2.930           -0.187      0.327
    199       O      2       6.000    2.740   2.937           -0.197      0.323
    200       O      2       6.000    2.843   2.835            0.008      0.323
    201       Ce     1      12.000    6.668   5.991            0.677     -0.658
    202       Ce     1      12.000    6.668   5.990            0.678     -0.658
    203       Ce     1      12.000    6.655   5.999            0.656     -0.654
    204       Ce     1      12.000    6.670   5.957            0.713     -0.627
    205       O      2       6.000    2.678   2.994           -0.316      0.329
    206       O      2       6.000    2.669   3.003           -0.335      0.328
    207       O      2       6.000    2.747   2.928           -0.181      0.325
    208       O      2       6.000    2.763   2.913           -0.150      0.324
    209       O      2       6.000    2.733   2.943           -0.210      0.325
    210       O      2       6.000    2.760   2.919           -0.159      0.321
    211       O      2       6.000    2.678   2.995           -0.316      0.327
    212       O      2       6.000    2.647   3.012           -0.365      0.341
    213       Ce     1      12.000    5.985   6.664           -0.679     -0.648
    214       Ce     1      12.000    6.661   6.003            0.658     -0.664
    215       Ce     1      12.000    6.663   5.988            0.676     -0.651
    216       Ce     1      12.000    6.736   5.917            0.820     -0.653
    217       O      2       6.000    2.656   3.011           -0.355      0.333
    218       O      2       6.000    2.670   3.002           -0.332      0.328
    219       O      2       6.000    2.667   3.001           -0.334      0.332
    220       O      2       6.000    2.667   3.005           -0.338      0.327
    221       O      2       6.000    2.625   3.031           -0.405      0.344
    222       O      2       6.000    2.666   3.004           -0.338      0.330
    223       O      2       6.000    2.648   3.017           -0.369      0.336
    224       O      2       6.000    2.671   3.000           -0.328      0.329
    225       Ce     1      12.000    6.737   5.944            0.794     -0.681
    226       Ce     1      12.000    6.652   6.007            0.645     -0.660
    227       Ce     1      12.000    6.658   6.004            0.655     -0.662
    228       Ce     1      12.000    6.665   5.968            0.697     -0.633
    229       O      2       6.000    2.635   3.030           -0.395      0.335
    230       O      2       6.000    2.652   3.014           -0.362      0.334
    231       O      2       6.000    2.663   3.012           -0.349      0.325
    232       O      2       6.000    2.662   3.013           -0.352      0.325
    233       O      2       6.000    2.657   3.009           -0.352      0.334
    234       O      2       6.000    2.630   3.033           -0.403      0.337
    235       O      2       6.000    2.621   3.041           -0.420      0.339
    236       O      2       6.000    2.660   3.011           -0.351      0.329
    237       Ce     1      12.000    6.653   6.007            0.646     -0.659
    238       Ce     1      12.000    6.735   5.939            0.796     -0.675
    239       Ce     1      12.000    6.652   6.012            0.640     -0.665
    240       Ce     1      12.000    6.732   5.925            0.807     -0.657
    241       O      2       6.000    2.642   3.024           -0.383      0.334
    242       O      2       6.000    2.664   3.006           -0.342      0.330
    243       O      2       6.000    2.744   2.935           -0.191      0.322
    244       O      2       6.000    2.751   2.926           -0.175      0.323
    245       O      2       6.000    2.707   2.959           -0.252      0.334
    246       O      2       6.000    2.718   2.950           -0.232      0.332
    247       O      2       6.000    2.671   3.002           -0.331      0.327
    248       O      2       6.000    2.650   3.015           -0.365      0.335
    249       Ce     1      12.000    5.986   6.665           -0.679     -0.652
    250       Ce     1      12.000    6.733   5.939            0.794     -0.672
    251       Ce     1      12.000    6.659   6.003            0.656     -0.661
    252       Ce     1      12.000    6.730   5.931            0.799     -0.662
    253       O      2       6.000    2.668   3.005           -0.337      0.328
    254       O      2       6.000    2.667   3.006           -0.339      0.327
    255       O      2       6.000    2.644   3.020           -0.377      0.336
    256       O      2       6.000    2.672   3.000           -0.328      0.328
    257       O      2       6.000    2.764   2.910           -0.146      0.326
    258       O      2       6.000    2.648   3.017           -0.369      0.334
    259       O      2       6.000    2.632   3.030           -0.399      0.338
    260       O      2       6.000    2.668   3.003           -0.335      0.328
    261       Ce     1      12.000    6.658   5.996            0.661     -0.654
    262       Ce     1      12.000    6.661   6.001            0.660     -0.662
    263       Ce     1      12.000    6.731   5.942            0.789     -0.672
    264       Ce     1      12.000    6.737   5.921            0.816     -0.658
    265       O      2       6.000    2.648   3.017           -0.369      0.335
    266       O      2       6.000    2.670   3.003           -0.333      0.327
    267       O      2       6.000    2.634   3.025           -0.391      0.341
    268       O      2       6.000    2.738   2.935           -0.197      0.326
    269       O      2       6.000    2.677   2.993           -0.316      0.330
    270       O      2       6.000    2.663   3.009           -0.346      0.329
    271       O      2       6.000    2.644   3.022           -0.378      0.334
    272       O      2       6.000    2.663   3.008           -0.344      0.329
    273       Ce     1      12.000    6.656   6.001            0.655     -0.657
    274       Ce     1      12.000    6.665   5.999            0.666     -0.664
    275       Ce     1      12.000    6.732   5.939            0.793     -0.671
    276       Ce     1      12.000    6.733   5.932            0.801     -0.664
    277       O      2       6.000    2.639   3.025           -0.387      0.336
    278       O      2       6.000    2.631   3.036           -0.405      0.333
    279       O      2       6.000    2.673   3.000           -0.328      0.327
    280       O      2       6.000    2.667   3.003           -0.336      0.331
    281       O      2       6.000    2.683   2.992           -0.309      0.325
    282       O      2       6.000    2.660   3.010           -0.350      0.330
    283       O      2       6.000    2.665   3.009           -0.344      0.326
    284       O      2       6.000    2.641   3.026           -0.385      0.333
    285       Ce     1      12.000    6.659   5.996            0.663     -0.655
    286       Ce     1      12.000    6.660   6.000            0.660     -0.660
    287       Ce     1      12.000    6.660   5.999            0.661     -0.659
    288       Ce     1      12.000    6.732   5.933            0.799     -0.666
    289       O      2       6.000    2.640   3.023           -0.383      0.337
    290       O      2       6.000    2.676   2.996           -0.320      0.328
    291       O      2       6.000    2.745   2.930           -0.185      0.325
    292       O      2       6.000    2.641   3.022           -0.381      0.337
    293       O      2       6.000    2.682   2.993           -0.311      0.325
    294       O      2       6.000    2.665   3.005           -0.341      0.330
    295       O      2       6.000    2.663   3.010           -0.347      0.327
    296       O      2       6.000    2.642   3.023           -0.381      0.335
    297       Ce     1      12.000    6.667   5.988            0.679     -0.656
    298       Ce     1      12.000    6.659   6.003            0.657     -0.662
    299       Ce     1      12.000    6.661   5.998            0.663     -0.659
    300       Ce     1      12.000    6.730   5.926            0.805     -0.656
    301       O      2       6.000    2.631   3.034           -0.404      0.335
    302       O      2       6.000    2.662   3.009           -0.347      0.330
    303       O      2       6.000    2.635   3.027           -0.392      0.339
    304       O      2       6.000    2.671   3.003           -0.332      0.326
    305       O      2       6.000    2.645   3.022           -0.377      0.332
    306       O      2       6.000    2.698   2.970           -0.272      0.332
    307       O      2       6.000    2.661   3.009           -0.347      0.330
    308       O      2       6.000    2.662   3.011           -0.349      0.326
    309       Ce     1      12.000    6.732   5.944            0.788     -0.676
    310       Ce     1      12.000    6.733   5.949            0.784     -0.681
    311       Ce     1      12.000    6.661   6.002            0.659     -0.663
    312       Ce     1      12.000    6.732   5.918            0.814     -0.650
    313       O      2       6.000    2.698   2.966           -0.268      0.336
    314       O      2       6.000    2.742   2.934           -0.192      0.324
    315       O      2       6.000    2.670   3.001           -0.331      0.329
    316       O      2       6.000    2.672   2.999           -0.328      0.329
    317       O      2       6.000    2.644   3.019           -0.375      0.337
    318       O      2       6.000    2.674   2.999           -0.325      0.326
    319       O      2       6.000    2.752   2.922           -0.170      0.325
    320       O      2       6.000    2.754   2.923           -0.169      0.323
    321       Ce     1      12.000    6.732   5.937            0.795     -0.669
    322       Ce     1      12.000    6.660   5.997            0.663     -0.657
    323       Ce     1      12.000    6.651   6.012            0.639     -0.663

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.152089340268503

 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1520893403
  Internal Pressure [bar]    =     -3009.5308648800
  Real energy change         =        -0.0061885379
  Predicted change in energy =        -0.0050175545
  Scaling factor             =         0.0000000000
  Step size                  =         0.0781729697
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              472.558

  Convergence check :
  Max. step size             =         0.0781729697
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0044896019
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0131887358
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0019739124
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -3010.5441148800
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4778.197091
 CELL| Vector a [angstrom]:      16.849     0.000     0.000   |a| =    16.848896
 CELL| Vector b [angstrom]:      -0.010    16.834     0.000   |b| =    16.833677
 CELL| Vector c [angstrom]:       0.018     0.018    16.847   |c| =    16.846675
 CELL| Angle (b,c), alpha [degree]:                                    89.937914
 CELL| Angle (a,c), beta  [degree]:                                    89.937861
 CELL| Angle (a,b), gamma [degree]:                                    90.032985
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1947565          cutoff [a.u.]          250.00
 count for grid        2:        1173065          cutoff [a.u.]           83.33
 count for grid        3:         897567          cutoff [a.u.]           27.78
 count for grid        4:         573723          cutoff [a.u.]            9.26
 total gridlevel count  :        4591920

 PW_GRID| Information for grid number                                         25
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2333E-02     Volume (a.u.^3)     32244.8727
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         26
 PW_GRID| Number of the reference grid                                        25
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1311E-01     Volume (a.u.^3)     32244.8727
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         27
 PW_GRID| Number of the reference grid                                        25
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7643E-01     Volume (a.u.^3)     32244.8727
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         28
 PW_GRID| Number of the reference grid                                        25
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3539         Volume (a.u.^3)     32244.8727
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         25
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         26
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         27
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         28
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   14.8     0.00010568     -7650.0747870666 -7.65E+03
     2 OT DIIS     0.80E-01   25.7     0.00007864     -7650.0892275316 -1.44E-02
     3 OT DIIS     0.80E-01   25.7     0.00005621     -7650.1050949343 -1.59E-02
     4 OT DIIS     0.80E-01   25.7     0.00003849     -7650.1198804400 -1.48E-02
     5 OT DIIS     0.80E-01   25.8     0.00003032     -7650.1279750156 -8.09E-03
     6 OT DIIS     0.80E-01   25.9     0.00002443     -7650.1346065236 -6.63E-03
     7 OT DIIS     0.80E-01   25.9     0.00002027     -7650.1400732050 -5.47E-03
     8 OT DIIS     0.80E-01   26.0     0.00001636     -7650.1449329706 -4.86E-03
     9 OT DIIS     0.80E-01   26.1     0.00001432     -7650.1474745024 -2.54E-03
    10 OT DIIS     0.80E-01   26.1     0.00001242     -7650.1499308692 -2.46E-03
    11 OT DIIS     0.80E-01   25.9     0.00001117     -7650.1517018188 -1.77E-03
    12 OT DIIS     0.80E-01   25.9     0.00001046     -7650.1529518793 -1.25E-03
    13 OT DIIS     0.80E-01   25.9     0.00000994     -7650.1539972483 -1.05E-03

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


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000003419
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4494.32193371050926
  Hartree energy:                                            6463.71767263459878
  Exchange-correlation energy:                              -1320.42631522930742

  Total energy:                                             -7650.15399724827512

  outer SCF iter =    1 RMS gradient =   0.99E-05 energy =      -7650.1539972483
  outer SCF loop converged in   1 iterations or   13 steps


  Integrated absolute spin density  :                             162.3099066487
  Ideal and single determinant S**2 :                    2.000000      68.716113

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_6.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_6.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.928236     5.043612     1.028152     0.884624
       2     O        2         3.126335     3.389584    -0.515919    -0.263250
       3     O        2         3.019650     3.485944    -0.505594    -0.466294
       4     O        2         3.126832     3.390145    -0.516977    -0.263314
       5     O        2         3.078539     3.447103    -0.525641    -0.368564
       6     O        2         3.022672     3.483484    -0.506156    -0.460812
       7     O        2         3.174825     3.355986    -0.530811    -0.181161
       8     O        2         3.079719     3.444821    -0.524541    -0.365102
       9     O        2         3.186879     3.346139    -0.533018    -0.159260
      10     Ce       1         5.848058     5.103095     1.048846     0.744963
      11     Ce       1         5.932281     5.041374     1.026345     0.890908
      12     Ce       1         5.844853     5.104484     1.050662     0.740369
      13     Ce       1         5.927040     5.041399     1.031561     0.885640
      14     O        2         3.072973     3.447723    -0.520695    -0.374750
      15     O        2         3.059794     3.459730    -0.519524    -0.399936
      16     O        2         3.073878     3.450948    -0.524826    -0.377070
      17     O        2         3.064589     3.455198    -0.519787    -0.390609
      18     O        2         2.993398     3.502858    -0.496256    -0.509460
      19     O        2         3.092341     3.433263    -0.525604    -0.340921
      20     O        2         3.042997     3.469236    -0.512233    -0.426239
      21     O        2         3.062939     3.455714    -0.518653    -0.392775
      22     Ce       1         5.938810     5.040305     1.020885     0.898504
      23     Ce       1         5.937144     5.042664     1.020193     0.894480
      24     Ce       1         5.924967     5.053473     1.021560     0.871494
      25     Ce       1         5.931208     5.040363     1.028429     0.890845
      26     O        2         3.172696     3.360565    -0.533262    -0.187869
      27     O        2         3.269309     3.260048    -0.529357     0.009261
      28     O        2         3.063665     3.458234    -0.521899    -0.394568
      29     O        2         3.106081     3.410394    -0.516475    -0.304312
      30     O        2         3.151017     3.379620    -0.530636    -0.228603
      31     O        2         3.068568     3.452747    -0.521315    -0.384180
      32     O        2         3.210639     3.310696    -0.521335    -0.100057
      33     O        2         3.118263     3.398514    -0.516776    -0.280251
      34     Ce       1         5.858929     5.096358     1.044713     0.762570
      35     Ce       1         5.147421     5.783027     1.069553    -0.635606
      36     Ce       1         5.847534     5.106239     1.046227     0.741295
      37     Ce       1         5.845679     5.098869     1.055452     0.746810
      38     O        2         3.120633     3.403055    -0.523688    -0.282422
      39     O        2         3.150745     3.378233    -0.528978    -0.227488
      40     O        2         3.187441     3.343168    -0.530608    -0.155727
      41     O        2         3.156612     3.400629    -0.557241    -0.244018
      42     O        2         3.139194     3.385932    -0.525126    -0.246739
      43     O        2         3.113579     3.397072    -0.510651    -0.283493
      44     O        2         3.079211     3.444693    -0.523905    -0.365482
      45     O        2         3.074149     3.451256    -0.525405    -0.377108
      46     Ce       1         5.155293     5.774455     1.070252    -0.619162
      47     Ce       1         5.842356     5.097997     1.059647     0.744359
      48     Ce       1         6.003142     5.055838     0.941019     0.947304
      49     Ce       1         5.942493     5.037097     1.020411     0.905396
      50     O        2         3.010769     3.489120    -0.499889    -0.478351
      51     O        2         3.076554     3.447073    -0.523627    -0.370519
      52     O        2         3.069768     3.450977    -0.520745    -0.381208
      53     O        2         3.066348     3.455334    -0.521682    -0.388986
      54     O        2         3.049593     3.468749    -0.518342    -0.419156
      55     O        2         3.076219     3.447795    -0.524014    -0.371576
      56     O        2         3.165261     3.363209    -0.528469    -0.197948
      57     O        2         3.062397     3.458478    -0.520875    -0.396081
      58     Ce       1         5.852365     5.100429     1.047206     0.751936
      59     Ce       1         5.844189     5.101042     1.054769     0.743148
      60     Ce       1         5.849264     5.102371     1.048364     0.746893
      61     Ce       1         5.936512     5.041566     1.021922     0.894946
      62     O        2         3.121983     3.393617    -0.515600    -0.271633
      63     O        2         3.111932     3.450148    -0.562080    -0.338216
      64     O        2         3.206270     3.364799    -0.571069    -0.158529
      65     O        2         3.080856     3.470411    -0.551267    -0.389554
      66     O        2         3.217607     3.315295    -0.532902    -0.097688
      67     O        2         3.033441     3.473279    -0.506719    -0.439838
      68     O        2         3.166214     3.360009    -0.526223    -0.193796
      69     Ce       1         5.984694     5.069143     0.946164     0.915551
      70     Ce       1         5.986696     5.072518     0.940786     0.914178
      71     Ce       1         5.926251     5.040470     1.033278     0.885781
      72     Ce       1         5.862872     5.075838     1.061290     0.787034
      73     O        2         3.042689     3.470797    -0.513487    -0.428108
      74     O        2         3.110699     3.403699    -0.514398    -0.293001
      75     O        2         3.077679     3.445036    -0.522715    -0.367356
      76     O        2         3.135411     3.381919    -0.517330    -0.246508
      77     O        2         3.115439     3.403949    -0.519389    -0.288510
      78     O        2         3.079819     3.441952    -0.521771    -0.362133
      79     O        2         3.166836     3.364209    -0.531046    -0.197373
      80     O        2         3.165363     3.366753    -0.532116    -0.201390
      81     Ce       1         5.920825     5.053025     1.026150     0.867799
      82     Ce       1         5.169039     5.768629     1.062332    -0.599591
      83     Ce       1         5.929603     5.039706     1.030690     0.889897
      84     Ce       1         5.145337     5.786055     1.068609    -0.640718
      85     O        2         3.199371     3.332369    -0.531740    -0.132998
      86     O        2         2.995131     3.502122    -0.497253    -0.506991
      87     O        2         3.153562     3.373075    -0.526637    -0.219512
      88     O        2         3.156011     3.370472    -0.526482    -0.214461
      89     O        2         3.138619     3.391520    -0.530139    -0.252901
      90     O        2         3.185554     3.345630    -0.531183    -0.160076
      91     O        2         3.064783     3.456627    -0.521410    -0.391844
      92     O        2         3.086696     3.442474    -0.529170    -0.355779
      93     Ce       1         5.151334     5.784126     1.064540    -0.632792
      94     Ce       1         5.845798     5.104395     1.049807     0.741403
      95     Ce       1         5.832338     5.114610     1.053051     0.717728
      96     Ce       1         5.929496     5.040105     1.030399     0.889391
      97     O        2         3.098838     3.415751    -0.514589    -0.316913
      98     O        2         3.073065     3.450673    -0.523738    -0.377609
      99     O        2         3.121208     3.441730    -0.562938    -0.320521
     100     O        2         3.042137     3.470187    -0.512323    -0.428050
     101     O        2         3.057254     3.463103    -0.520357    -0.405849
     102     O        2         3.092276     3.434140    -0.526416    -0.341864
     103     O        2         3.073805     3.451786    -0.525591    -0.377982
     104     O        2         3.049695     3.459465    -0.509160    -0.409770
     105     Ce       1         5.860256     5.084206     1.055538     0.776051
     106     Ce       1         5.853681     5.098181     1.048138     0.755501
     107     Ce       1         5.846716     5.105488     1.047796     0.741228
     108     Ce       1         5.927390     5.041627     1.030983     0.885763
     109     O        2         3.169590     3.357436    -0.527027    -0.187846
     110     O        2         3.031820     3.476613    -0.508433    -0.444793
     111     O        2         3.112611     3.402833    -0.515444    -0.290222
     112     O        2         3.042012     3.468673    -0.510685    -0.426660
     113     O        2         3.069392     3.455607    -0.525000    -0.386215
     114     O        2         3.180513     3.351616    -0.532129    -0.171102
     115     O        2         3.073010     3.448739    -0.521749    -0.375729
     116     O        2         3.142665     3.386244    -0.528908    -0.243579
     117     Ce       1         5.929539     5.046655     1.023806     0.882884
     118     Ce       1         5.937037     5.041570     1.021393     0.895467
     119     Ce       1         5.855380     5.097472     1.047147     0.757908
     120     Ce       1         5.849373     5.097548     1.053079     0.751825
     121     O        2         3.028585     3.480533    -0.509119    -0.451948
     122     O        2         3.025660     3.483393    -0.509053    -0.457732
     123     O        2         3.082606     3.445093    -0.527699    -0.362488
     124     O        2         3.065694     3.454791    -0.520485    -0.389097
     125     O        2         3.060869     3.457030    -0.517899    -0.396161
     126     O        2         3.062677     3.460117    -0.522794    -0.397440
     127     O        2         3.071914     3.453045    -0.524960    -0.381131
     128     O        2         3.027258     3.481098    -0.508356    -0.453841
     129     Ce       1         5.864627     5.092302     1.043070     0.772325
     130     Ce       1         5.862479     5.092127     1.045393     0.770352
     131     Ce       1         5.862849     5.094278     1.042873     0.768571
     132     Ce       1         5.929530     5.038548     1.031922     0.890983
     133     O        2         3.064990     3.458174    -0.523164    -0.393183
     134     O        2         3.076096     3.450244    -0.526341    -0.374148
     135     O        2         3.046142     3.471060    -0.517202    -0.424917
     136     O        2         3.032998     3.476835    -0.509833    -0.443838
     137     O        2         3.049229     3.465742    -0.514971    -0.416513
     138     O        2         3.017582     3.488587    -0.506169    -0.471005
     139     O        2         3.057935     3.460745    -0.518681    -0.402810
     140     O        2         3.032160     3.476855    -0.509015    -0.444695
     141     Ce       1         5.864220     5.097126     1.038654     0.767095
     142     Ce       1         5.937967     5.037363     1.024670     0.900604
     143     Ce       1         5.938470     5.041849     1.019681     0.896622
     144     Ce       1         5.856793     5.082396     1.060811     0.774397
     145     O        2         3.161210     3.368572    -0.529782    -0.207363
     146     O        2         3.181291     3.350128    -0.531419    -0.168837
     147     O        2         2.997736     3.499687    -0.497423    -0.501951
     148     O        2         3.025822     3.481264    -0.507087    -0.455442
     149     O        2         3.028025     3.479147    -0.507172    -0.451122
     150     O        2         3.040755     3.472973    -0.513728    -0.432218
     151     O        2         3.176571     3.346508    -0.523079    -0.169938
     152     O        2         3.153079     3.375265    -0.528344    -0.222186
     153     Ce       1         5.940155     5.041695     1.018149     0.898460
     154     Ce       1         5.928431     5.046540     1.025029     0.881891
     155     Ce       1         5.848571     5.097760     1.053669     0.750811
     156     Ce       1         5.930858     5.042945     1.026196     0.887913
     157     O        2         3.038596     3.471204    -0.509800    -0.432608
     158     O        2         3.147568     3.380032    -0.527600    -0.232465
     159     O        2         3.076289     3.447967    -0.524256    -0.371678
     160     O        2         3.156388     3.368546    -0.524934    -0.212159
     161     O        2         3.110328     3.408265    -0.518593    -0.297936
     162     O        2         3.072599     3.451439    -0.524038    -0.378841
     163     O        2         3.179040     3.351066    -0.530107    -0.172026
     164     O        2         3.043581     3.470769    -0.514350    -0.427188
     165     Ce       1         5.852079     5.100090     1.047832     0.751989
     166     Ce       1         5.159928     5.775908     1.064165    -0.615980
     167     Ce       1         5.838514     5.112958     1.048528     0.725556
     168     Ce       1         5.931956     5.043473     1.024571     0.888483
     169     O        2         3.127185     3.397823    -0.525008    -0.270638
     170     O        2         3.114938     3.447676    -0.562614    -0.332738
     171     O        2         3.061414     3.460280    -0.521695    -0.398866
     172     O        2         3.083679     3.443096    -0.526774    -0.359417
     173     O        2         3.045231     3.473103    -0.518334    -0.427872
     174     O        2         3.055921     3.459426    -0.515347    -0.403505
     175     O        2         3.082562     3.439758    -0.522320    -0.357196
     176     O        2         3.029557     3.472438    -0.501995    -0.442881
     177     Ce       1         5.861876     5.095891     1.042233     0.765985
     178     Ce       1         5.860746     5.081637     1.057617     0.779109
     179     Ce       1         5.849102     5.101311     1.049587     0.747790
     180     Ce       1         5.978726     5.081244     0.940030     0.897482
     181     O        2         3.099787     3.413147    -0.512933    -0.313360
     182     O        2         3.150436     3.374137    -0.524573    -0.223701
     183     O        2         3.073232     3.449247    -0.522480    -0.376015
     184     O        2         3.105554     3.406081    -0.511636    -0.300527
     185     O        2         3.170372     3.358886    -0.529258    -0.188514
     186     O        2         3.078016     3.447493    -0.525508    -0.369477
     187     O        2         3.156199     3.371058    -0.527256    -0.214859
     188     O        2         3.029685     3.477200    -0.506886    -0.447515
     189     Ce       1         5.930519     5.046144     1.023337     0.884375
     190     Ce       1         5.169761     5.765665     1.064574    -0.595903
     191     Ce       1         5.843872     5.106643     1.049485     0.737230
     192     Ce       1         5.916901     5.049354     1.033745     0.867547
     193     O        2         3.191815     3.330395    -0.522210    -0.138580
     194     O        2         3.180585     3.351315    -0.531900    -0.170731
     195     O        2         3.166329     3.363217    -0.529546    -0.196887
     196     O        2         3.082138     3.442670    -0.524808    -0.360531
     197     O        2         3.058006     3.456409    -0.514415    -0.398403
     198     O        2         3.157040     3.370540    -0.527579    -0.213500
     199     O        2         3.158693     3.372734    -0.531427    -0.214040
     200     O        2         3.271286     3.260776    -0.532062     0.010510
     201     Ce       1         5.857978     5.093095     1.048927     0.764883
     202     Ce       1         5.858221     5.092710     1.049069     0.765511
     203     Ce       1         5.839757     5.108665     1.051578     0.731093
     204     Ce       1         5.858210     5.079384     1.062405     0.778826
     205     O        2         3.084984     3.441860    -0.526844    -0.356876
     206     O        2         3.073810     3.450484    -0.524293    -0.376674
     207     O        2         3.160299     3.365298    -0.525597    -0.205000
     208     O        2         3.180498     3.350277    -0.530775    -0.169779
     209     O        2         3.157025     3.373874    -0.530898    -0.216849
     210     O        2         3.176283     3.357346    -0.533629    -0.181062
     211     O        2         3.082278     3.443393    -0.525671    -0.361114
     212     O        2         3.039713     3.465745    -0.505458    -0.426031
     213     Ce       1         5.159151     5.773547     1.067303    -0.614396
     214     Ce       1         5.852385     5.098601     1.049014     0.753785
     215     Ce       1         5.837441     5.105592     1.056968     0.731849
     216     Ce       1         5.932980     5.038297     1.028723     0.894683
     217     O        2         3.061675     3.457524    -0.519199    -0.395849
     218     O        2         3.070948     3.452081    -0.523029    -0.381133
     219     O        2         3.069403     3.450980    -0.520383    -0.381577
     220     O        2         3.068764     3.454708    -0.523473    -0.385944
     221     O        2         3.018819     3.484804    -0.503623    -0.465985
     222     O        2         3.063370     3.456729    -0.520099    -0.393360
     223     O        2         3.040964     3.469498    -0.510462    -0.428534
     224     O        2         3.073838     3.449755    -0.523593    -0.375918
     225     Ce       1         5.928830     5.047487     1.023682     0.881343
     226     Ce       1         5.853777     5.102931     1.043292     0.750846
     227     Ce       1         5.856478     5.099780     1.043742     0.756697
     228     Ce       1         5.863782     5.084006     1.052212     0.779776
     229     O        2         3.030057     3.481846    -0.511903    -0.451789
     230     O        2         3.048196     3.466633    -0.514829    -0.418437
     231     O        2         3.062096     3.460904    -0.523000    -0.398809
     232     O        2         3.056936     3.464884    -0.521820    -0.407949
     233     O        2         3.053862     3.461294    -0.515156    -0.407432
     234     O        2         3.019073     3.485506    -0.504579    -0.466433
     235     O        2         3.013190     3.491658    -0.504847    -0.478468
     236     O        2         3.059323     3.461179    -0.520502    -0.401856
     237     Ce       1         5.855418     5.098038     1.046544     0.757381
     238     Ce       1         5.941899     5.039061     1.019040     0.902838
     239     Ce       1         5.855737     5.103405     1.040858     0.752333
     240     Ce       1         5.929041     5.042864     1.028094     0.886177
     241     O        2         3.036942     3.476906    -0.513848    -0.439964
     242     O        2         3.065952     3.455226    -0.521179    -0.389274
     243     O        2         3.160627     3.370723    -0.531350    -0.210096
     244     O        2         3.163827     3.365824    -0.529651    -0.201997
     245     O        2         3.109602     3.404278    -0.513881    -0.294676
     246     O        2         3.127282     3.388483    -0.515765    -0.261200
     247     O        2         3.071400     3.451333    -0.522733    -0.379933
     248     O        2         3.045969     3.467274    -0.513243    -0.421304
     249     Ce       1         5.159267     5.778566     1.062166    -0.619299
     250     Ce       1         5.931410     5.043390     1.025200     0.888020
     251     Ce       1         5.853071     5.100592     1.046336     0.752479
     252     Ce       1         5.939714     5.037251     1.023035     0.902463
     253     O        2         3.071956     3.451743    -0.523699    -0.379787
     254     O        2         3.066718     3.455742    -0.522459    -0.389024
     255     O        2         3.036620     3.473736    -0.510356    -0.437116
     256     O        2         3.076525     3.448290    -0.524814    -0.371765
     257     O        2         3.187472     3.342407    -0.529878    -0.154935
     258     O        2         3.042900     3.469164    -0.512064    -0.426265
     259     O        2         3.022715     3.483555    -0.506270    -0.460840
     260     O        2         3.070761     3.451821    -0.522581    -0.381060
     261     Ce       1         5.846506     5.100608     1.052886     0.745898
     262     Ce       1         5.848923     5.102969     1.048109     0.745954
     263     Ce       1         5.934761     5.043032     1.022206     0.891729
     264     Ce       1         5.944419     5.031540     1.024042     0.912879
     265     O        2         3.045813     3.467834    -0.513647    -0.422021
     266     O        2         3.075062     3.449971    -0.525033    -0.374909
     267     O        2         3.029253     3.477568    -0.506821    -0.448315
     268     O        2         3.152398     3.374296    -0.526694    -0.221897
     269     O        2         3.086168     3.440254    -0.526422    -0.354085
     270     O        2         3.057754     3.461962    -0.519715    -0.404208
     271     O        2         3.039717     3.472780    -0.512496    -0.433063
     272     O        2         3.062773     3.458165    -0.520938    -0.395391
     273     Ce       1         5.851879     5.103404     1.044716     0.748475
     274     Ce       1         5.858767     5.097076     1.044157     0.761691
     275     Ce       1         5.926657     5.046009     1.027334     0.880648
     276     Ce       1         5.937987     5.038516     1.023497     0.899470
     277     O        2         3.032220     3.477525    -0.509745    -0.445304
     278     O        2         3.020178     3.488200    -0.508378    -0.468021
     279     O        2         3.074233     3.450097    -0.524330    -0.375864
     280     O        2         3.067923     3.452271    -0.520194    -0.384348
     281     O        2         3.093505     3.439089    -0.532594    -0.345585
     282     O        2         3.058432     3.460443    -0.518875    -0.402010
     283     O        2         3.068538     3.456225    -0.524763    -0.387687
     284     O        2         3.029543     3.480358    -0.509900    -0.450815
     285     Ce       1         5.847926     5.095158     1.056916     0.752768
     286     Ce       1         5.850275     5.100080     1.049645     0.750195
     287     Ce       1         5.858826     5.096140     1.045034     0.762686
     288     Ce       1         5.933150     5.044773     1.022077     0.888377
     289     O        2         3.034537     3.475610    -0.510147    -0.441074
     290     O        2         3.078647     3.445291    -0.523938    -0.366644
     291     O        2         3.155544     3.371836    -0.527379    -0.216292
     292     O        2         3.036460     3.473784    -0.510243    -0.437324
     293     O        2         3.084802     3.442763    -0.527565    -0.357961
     294     O        2         3.069623     3.454355    -0.523979    -0.384732
     295     O        2         3.058780     3.461706    -0.520487    -0.402926
     296     O        2         3.037911     3.475121    -0.513031    -0.437210
     297     Ce       1         5.848235     5.101685     1.050080     0.746551
     298     Ce       1         5.852041     5.097259     1.050700     0.754782
     299     Ce       1         5.852336     5.100757     1.046907     0.751578
     300     Ce       1         5.933724     5.041630     1.024646     0.892094
     301     O        2         3.018661     3.489267    -0.507928    -0.470606
     302     O        2         3.063317     3.456527    -0.519844    -0.393210
     303     O        2         3.028429     3.478467    -0.506896    -0.450037
     304     O        2         3.076197     3.448620    -0.524817    -0.372422
     305     O        2         3.038792     3.473691    -0.512483    -0.434900
     306     O        2         3.098644     3.417566    -0.516211    -0.318922
     307     O        2         3.070583     3.454007    -0.524590    -0.383424
     308     O        2         3.066585     3.458006    -0.524591    -0.391421
     309     Ce       1         5.928808     5.048147     1.023045     0.880661
     310     Ce       1         5.934319     5.044674     1.021007     0.889645
     311     Ce       1         5.857880     5.097733     1.044388     0.760147
     312     Ce       1         5.926813     5.041548     1.031638     0.885265
     313     O        2         3.104227     3.410405    -0.514633    -0.306178
     314     O        2         3.159106     3.371289    -0.530394    -0.212183
     315     O        2         3.072945     3.450554    -0.523500    -0.377609
     316     O        2         3.074204     3.448534    -0.522738    -0.374330
     317     O        2         3.038786     3.471525    -0.510311    -0.432739
     318     O        2         3.076605     3.449121    -0.525727    -0.372516
     319     O        2         3.171139     3.357223    -0.528362    -0.186083
     320     O        2         3.166661     3.363202    -0.529863    -0.196540
     321     Ce       1         5.928098     5.042537     1.029364     0.885561
     322     Ce       1         5.851970     5.101494     1.046536     0.750475
     323     Ce       1         5.843559     5.109725     1.046716     0.733834
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.729   5.930            0.799     -0.659
      2       O      2       6.000    2.718   2.944           -0.226      0.338
      3       O      2       6.000    2.630   3.032           -0.402      0.338
      4       O      2       6.000    2.719   2.945           -0.227      0.336
      5       O      2       6.000    2.676   2.995           -0.319      0.328
      6       O      2       6.000    2.632   3.029           -0.398      0.339
      7       O      2       6.000    2.758   2.915           -0.158      0.327
      8       O      2       6.000    2.679   2.994           -0.315      0.327
      9       O      2       6.000    2.770   2.909           -0.138      0.321
     10       Ce     1      12.000    6.658   6.001            0.657     -0.659
     11       Ce     1      12.000    6.736   5.935            0.801     -0.671
     12       Ce     1      12.000    6.661   5.994            0.667     -0.655
     13       Ce     1      12.000    6.725   5.933            0.793     -0.658
     14       O      2       6.000    2.672   2.996           -0.324      0.333
     15       O      2       6.000    2.661   3.007           -0.346      0.332
     16       O      2       6.000    2.673   3.000           -0.327      0.327
     17       O      2       6.000    2.667   3.003           -0.336      0.330
     18       O      2       6.000    2.608   3.047           -0.439      0.344
     19       O      2       6.000    2.687   2.981           -0.294      0.332
     20       O      2       6.000    2.647   3.015           -0.368      0.337
     21       O      2       6.000    2.662   3.003           -0.340      0.335
     22       Ce     1      12.000    6.733   5.946            0.787     -0.679
     23       Ce     1      12.000    6.731   5.949            0.782     -0.680
     24       Ce     1      12.000    6.725   5.953            0.772     -0.678
     25       Ce     1      12.000    6.727   5.931            0.796     -0.658
     26       O      2       6.000    2.755   2.918           -0.163      0.327
     27       O      2       6.000    2.840   2.834            0.006      0.326
     28       O      2       6.000    2.665   3.006           -0.341      0.330
     29       O      2       6.000    2.702   2.965           -0.263      0.334
     30       O      2       6.000    2.738   2.935           -0.198      0.327
     31       O      2       6.000    2.669   3.001           -0.332      0.331
     32       O      2       6.000    2.791   2.876           -0.085      0.333
     33       O      2       6.000    2.712   2.953           -0.240      0.335
     34       Ce     1      12.000    6.662   6.002            0.660     -0.663
     35       Ce     1      12.000    5.984   6.663           -0.680     -0.647
     36       Ce     1      12.000    6.654   6.006            0.648     -0.659
     37       Ce     1      12.000    6.654   5.988            0.667     -0.642
     38       O      2       6.000    2.709   2.953           -0.245      0.338
     39       O      2       6.000    2.737   2.934           -0.197      0.328
     40       O      2       6.000    2.770   2.907           -0.137      0.323
     41       O      2       6.000    2.746   2.958           -0.212      0.295
     42       O      2       6.000    2.728   2.940           -0.212      0.332
     43       O      2       6.000    2.708   2.951           -0.243      0.341
     44       O      2       6.000    2.676   2.993           -0.317      0.331
     45       O      2       6.000    2.674   3.000           -0.326      0.326
     46       Ce     1      12.000    5.987   6.661           -0.674     -0.648
     47       Ce     1      12.000    6.653   5.993            0.660     -0.647
     48       Ce     1      12.000    6.733   5.846            0.888     -0.579
     49       Ce     1      12.000    6.732   5.939            0.793     -0.671
     50       O      2       6.000    2.621   3.033           -0.412      0.347
     51       O      2       6.000    2.675   2.996           -0.321      0.329
     52       O      2       6.000    2.671   2.999           -0.328      0.330
     53       O      2       6.000    2.667   3.003           -0.336      0.330
     54       O      2       6.000    2.652   3.014           -0.362      0.334
     55       O      2       6.000    2.675   2.997           -0.322      0.329
     56       O      2       6.000    2.750   2.922           -0.172      0.328
     57       O      2       6.000    2.665   3.007           -0.342      0.328
     58       Ce     1      12.000    6.658   6.004            0.654     -0.662
     59       Ce     1      12.000    6.663   5.996            0.667     -0.659
     60       Ce     1      12.000    6.659   5.997            0.662     -0.656
     61       Ce     1      12.000    6.740   5.930            0.810     -0.669
     62       O      2       6.000    2.716   2.950           -0.233      0.334
     63       O      2       6.000    2.705   2.999           -0.294      0.296
     64       O      2       6.000    2.786   2.925           -0.139      0.289
     65       O      2       6.000    2.679   3.017           -0.338      0.304
     66       O      2       6.000    2.795   2.882           -0.086      0.323
     67       O      2       6.000    2.640   3.019           -0.379      0.341
     68       O      2       6.000    2.750   2.919           -0.168      0.331
     69       Ce     1      12.000    6.712   5.867            0.845     -0.579
     70       Ce     1      12.000    6.706   5.882            0.823     -0.588
     71       Ce     1      12.000    6.731   5.936            0.795     -0.667
     72       Ce     1      12.000    6.660   5.973            0.687     -0.633
     73       O      2       6.000    2.647   3.017           -0.370      0.336
     74       O      2       6.000    2.706   2.958           -0.252      0.336
     75       O      2       6.000    2.677   2.994           -0.317      0.329
     76       O      2       6.000    2.729   2.940           -0.211      0.331
     77       O      2       6.000    2.710   2.958           -0.248      0.332
     78       O      2       6.000    2.679   2.992           -0.313      0.329
     79       O      2       6.000    2.753   2.925           -0.172      0.322
     80       O      2       6.000    2.749   2.925           -0.175      0.326
     81       Ce     1      12.000    6.731   5.945            0.786     -0.676
     82       Ce     1      12.000    6.000   6.660           -0.661     -0.660
     83       Ce     1      12.000    6.734   5.937            0.798     -0.671
     84       Ce     1      12.000    5.970   6.665           -0.695     -0.636
     85       O      2       6.000    2.778   2.895           -0.117      0.327
     86       O      2       6.000    2.609   3.047           -0.438      0.344
     87       O      2       6.000    2.741   2.931           -0.190      0.328
     88       O      2       6.000    2.742   2.929           -0.187      0.329
     89       O      2       6.000    2.728   2.947           -0.219      0.325
     90       O      2       6.000    2.768   2.908           -0.140      0.324
     91       O      2       6.000    2.666   3.005           -0.338      0.329
     92       O      2       6.000    2.684   2.991           -0.307      0.325
     93       Ce     1      12.000    5.988   6.665           -0.677     -0.652
     94       Ce     1      12.000    6.651   6.010            0.641     -0.661
     95       Ce     1      12.000    6.649   6.006            0.644     -0.655
     96       Ce     1      12.000    6.723   5.934            0.789     -0.656
     97       O      2       6.000    2.693   2.965           -0.272      0.342
     98       O      2       6.000    2.674   3.000           -0.326      0.326
     99       O      2       6.000    2.714   2.992           -0.278      0.294
    100       O      2       6.000    2.646   3.016           -0.370      0.338
    101       O      2       6.000    2.659   3.009           -0.350      0.332
    102       O      2       6.000    2.686   2.983           -0.297      0.331
    103       O      2       6.000    2.674   3.001           -0.327      0.326
    104       O      2       6.000    2.653   3.006           -0.353      0.341
    105       Ce     1      12.000    6.661   5.987            0.675     -0.648
    106       Ce     1      12.000    6.659   6.003            0.657     -0.662
    107       Ce     1      12.000    6.651   6.008            0.643     -0.658
    108       Ce     1      12.000    6.730   5.924            0.805     -0.654
    109       O      2       6.000    2.754   2.916           -0.163      0.330
    110       O      2       6.000    2.638   3.022           -0.384      0.340
    111       O      2       6.000    2.707   2.957           -0.250      0.336
    112       O      2       6.000    2.647   3.014           -0.367      0.338
    113       O      2       6.000    2.669   3.004           -0.335      0.327
    114       O      2       6.000    2.764   2.914           -0.150      0.322
    115       O      2       6.000    2.671   2.996           -0.325      0.333
    116       O      2       6.000    2.731   2.942           -0.211      0.327
    117       Ce     1      12.000    6.730   5.943            0.787     -0.673
    118       Ce     1      12.000    6.738   5.940            0.797     -0.678
    119       Ce     1      12.000    6.661   6.001            0.659     -0.662
    120       Ce     1      12.000    6.660   5.984            0.676     -0.643
    121       O      2       6.000    2.636   3.026           -0.390      0.338
    122       O      2       6.000    2.634   3.030           -0.396      0.336
    123       O      2       6.000    2.679   2.994           -0.315      0.327
    124       O      2       6.000    2.665   3.002           -0.337      0.334
    125       O      2       6.000    2.661   3.004           -0.343      0.335
    126       O      2       6.000    2.663   3.008           -0.344      0.329
    127       O      2       6.000    2.671   3.002           -0.331      0.327
    128       O      2       6.000    2.635   3.026           -0.391      0.339
    129       Ce     1      12.000    6.661   6.002            0.659     -0.664
    130       Ce     1      12.000    6.660   6.001            0.659     -0.662
    131       Ce     1      12.000    6.665   6.000            0.665     -0.664
    132       Ce     1      12.000    6.727   5.928            0.798     -0.655
    133       O      2       6.000    2.666   3.007           -0.341      0.328
    134       O      2       6.000    2.675   2.999           -0.324      0.327
    135       O      2       6.000    2.650   3.018           -0.368      0.332
    136       O      2       6.000    2.640   3.023           -0.383      0.338
    137       O      2       6.000    2.652   3.013           -0.360      0.335
    138       O      2       6.000    2.628   3.034           -0.407      0.338
    139       O      2       6.000    2.661   3.009           -0.348      0.331
    140       O      2       6.000    2.638   3.022           -0.384      0.340
    141       Ce     1      12.000    6.657   6.009            0.647     -0.666
    142       Ce     1      12.000    6.734   5.935            0.798     -0.669
    143       Ce     1      12.000    6.732   5.950            0.783     -0.682
    144       Ce     1      12.000    6.665   5.972            0.693     -0.636
    145       O      2       6.000    2.747   2.927           -0.180      0.326
    146       O      2       6.000    2.765   2.911           -0.147      0.324
    147       O      2       6.000    2.612   3.044           -0.432      0.344
    148       O      2       6.000    2.635   3.027           -0.393      0.338
    149       O      2       6.000    2.636   3.024           -0.388      0.340
    150       O      2       6.000    2.647   3.019           -0.373      0.334
    151       O      2       6.000    2.760   2.907           -0.147      0.333
    152       O      2       6.000    2.741   2.933           -0.192      0.325
    153       Ce     1      12.000    6.732   5.950            0.782     -0.682
    154       Ce     1      12.000    6.732   5.943            0.789     -0.675
    155       Ce     1      12.000    6.652   6.002            0.650     -0.653
    156       Ce     1      12.000    6.728   5.936            0.792     -0.665
    157       O      2       6.000    2.643   3.016           -0.373      0.341
    158       O      2       6.000    2.736   2.938           -0.202      0.327
    159       O      2       6.000    2.674   2.996           -0.322      0.330
    160       O      2       6.000    2.743   2.928           -0.184      0.329
    161       O      2       6.000    2.705   2.962           -0.256      0.333
    162       O      2       6.000    2.671   2.999           -0.328      0.329
    163       O      2       6.000    2.762   2.911           -0.149      0.327
    164       O      2       6.000    2.648   3.017           -0.369      0.335
    165       Ce     1      12.000    6.657   6.006            0.651     -0.663
    166       Ce     1      12.000    5.997   6.660           -0.663     -0.657
    167       Ce     1      12.000    6.647   6.013            0.634     -0.659
    168       Ce     1      12.000    6.731   5.936            0.795     -0.667
    169       O      2       6.000    2.716   2.949           -0.234      0.335
    170       O      2       6.000    2.708   2.997           -0.289      0.294
    171       O      2       6.000    2.662   3.009           -0.346      0.329
    172       O      2       6.000    2.680   2.991           -0.311      0.329
    173       O      2       6.000    2.649   3.019           -0.370      0.333
    174       O      2       6.000    2.658   3.006           -0.348      0.337
    175       O      2       6.000    2.679   2.989           -0.310      0.333
    176       O      2       6.000    2.634   3.016           -0.381      0.350
    177       Ce     1      12.000    6.659   6.008            0.650     -0.667
    178       Ce     1      12.000    6.670   5.978            0.692     -0.648
    179       Ce     1      12.000    6.655   6.002            0.653     -0.656
    180       Ce     1      12.000    6.703   5.885            0.818     -0.588
    181       O      2       6.000    2.694   2.962           -0.268      0.344
    182       O      2       6.000    2.739   2.933           -0.194      0.329
    183       O      2       6.000    2.673   2.998           -0.325      0.329
    184       O      2       6.000    2.702   2.959           -0.257      0.338
    185       O      2       6.000    2.755   2.919           -0.164      0.326
    186       O      2       6.000    2.677   2.997           -0.319      0.326
    187       O      2       6.000    2.744   2.930           -0.186      0.326
    188       O      2       6.000    2.639   3.023           -0.384      0.338
    189       Ce     1      12.000    6.733   5.943            0.789     -0.676
    190       Ce     1      12.000    6.002   6.657           -0.654     -0.659
    191       Ce     1      12.000    6.653   6.002            0.651     -0.655
    192       Ce     1      12.000    6.729   5.929            0.799     -0.658
    193       O      2       6.000    2.775   2.893           -0.118      0.331
    194       O      2       6.000    2.764   2.912           -0.148      0.324
    195       O      2       6.000    2.751   2.922           -0.171      0.326
    196       O      2       6.000    2.678   2.990           -0.312      0.332
    197       O      2       6.000    2.658   3.001           -0.344      0.341
    198       O      2       6.000    2.743   2.928           -0.185      0.329
    199       O      2       6.000    2.745   2.931           -0.186      0.324
    200       O      2       6.000    2.841   2.834            0.007      0.325
    201       Ce     1      12.000    6.665   5.995            0.670     -0.659
    202       Ce     1      12.000    6.667   5.995            0.672     -0.661
    203       Ce     1      12.000    6.655   6.001            0.653     -0.656
    204       Ce     1      12.000    6.668   5.963            0.705     -0.632
    205       O      2       6.000    2.681   2.989           -0.308      0.330
    206       O      2       6.000    2.673   2.999           -0.326      0.329
    207       O      2       6.000    2.747   2.925           -0.178      0.328
    208       O      2       6.000    2.763   2.911           -0.148      0.326
    209       O      2       6.000    2.743   2.931           -0.188      0.325
    210       O      2       6.000    2.760   2.917           -0.157      0.323
    211       O      2       6.000    2.680   2.992           -0.312      0.328
    212       O      2       6.000    2.644   3.011           -0.367      0.345
    213       Ce     1      12.000    5.991   6.661           -0.670     -0.651
    214       Ce     1      12.000    6.662   6.005            0.656     -0.667
    215       Ce     1      12.000    6.660   5.992            0.668     -0.652
    216       Ce     1      12.000    6.736   5.922            0.813     -0.658
    217       O      2       6.000    2.663   3.005           -0.343      0.332
    218       O      2       6.000    2.670   3.001           -0.330      0.329
    219       O      2       6.000    2.669   2.998           -0.330      0.333
    220       O      2       6.000    2.668   3.003           -0.335      0.329
    221       O      2       6.000    2.627   3.028           -0.401      0.345
    222       O      2       6.000    2.664   3.004           -0.340      0.332
    223       O      2       6.000    2.646   3.015           -0.369      0.339
    224       O      2       6.000    2.672   2.997           -0.325      0.331
    225       Ce     1      12.000    6.733   5.946            0.787     -0.680
    226       Ce     1      12.000    6.649   6.014            0.635     -0.663
    227       Ce     1      12.000    6.660   6.006            0.654     -0.666
    228       Ce     1      12.000    6.663   5.978            0.685     -0.641
    229       O      2       6.000    2.636   3.027           -0.391      0.337
    230       O      2       6.000    2.651   3.012           -0.361      0.336
    231       O      2       6.000    2.664   3.009           -0.345      0.327
    232       O      2       6.000    2.659   3.013           -0.354      0.328
    233       O      2       6.000    2.656   3.008           -0.352      0.336
    234       O      2       6.000    2.629   3.031           -0.402      0.340
    235       O      2       6.000    2.624   3.037           -0.413      0.339
    236       O      2       6.000    2.661   3.009           -0.349      0.330
    237       Ce     1      12.000    6.653   6.011            0.642     -0.664
    238       Ce     1      12.000    6.735   5.943            0.792     -0.678
    239       Ce     1      12.000    6.651   6.018            0.632     -0.669
    240       Ce     1      12.000    6.729   5.933            0.795     -0.662
    241       O      2       6.000    2.642   3.022           -0.380      0.335
    242       O      2       6.000    2.665   3.003           -0.337      0.332
    243       O      2       6.000    2.747   2.931           -0.183      0.322
    244       O      2       6.000    2.750   2.925           -0.175      0.325
    245       O      2       6.000    2.705   2.958           -0.253      0.338
    246       O      2       6.000    2.720   2.945           -0.225      0.335
    247       O      2       6.000    2.671   2.999           -0.329      0.330
    248       O      2       6.000    2.650   3.013           -0.363      0.337
    249       Ce     1      12.000    5.994   6.662           -0.668     -0.656
    250       Ce     1      12.000    6.732   5.942            0.790     -0.674
    251       Ce     1      12.000    6.657   6.007            0.649     -0.664
    252       Ce     1      12.000    6.731   5.939            0.792     -0.669
    253       O      2       6.000    2.671   3.000           -0.328      0.329
    254       O      2       6.000    2.668   3.004           -0.336      0.328
    255       O      2       6.000    2.642   3.019           -0.377      0.338
    256       O      2       6.000    2.674   2.996           -0.321      0.330
    257       O      2       6.000    2.769   2.904           -0.135      0.327
    258       O      2       6.000    2.647   3.015           -0.368      0.337
    259       O      2       6.000    2.631   3.029           -0.398      0.339
    260       O      2       6.000    2.671   3.000           -0.330      0.329
    261       Ce     1      12.000    6.655   6.000            0.655     -0.655
    262       Ce     1      12.000    6.655   6.009            0.646     -0.664
    263       Ce     1      12.000    6.729   5.946            0.783     -0.675
    264       Ce     1      12.000    6.734   5.929            0.805     -0.664
    265       O      2       6.000    2.650   3.014           -0.364      0.336
    266       O      2       6.000    2.673   2.999           -0.325      0.328
    267       O      2       6.000    2.636   3.023           -0.387      0.341
    268       O      2       6.000    2.740   2.932           -0.192      0.328
    269       O      2       6.000    2.681   2.988           -0.306      0.331
    270       O      2       6.000    2.660   3.009           -0.349      0.331
    271       O      2       6.000    2.646   3.019           -0.373      0.335
    272       O      2       6.000    2.663   3.006           -0.343      0.331
    273       Ce     1      12.000    6.653   6.007            0.646     -0.661
    274       Ce     1      12.000    6.662   6.003            0.659     -0.665
    275       Ce     1      12.000    6.730   5.944            0.786     -0.674
    276       Ce     1      12.000    6.731   5.937            0.793     -0.668
    277       O      2       6.000    2.639   3.023           -0.385      0.338
    278       O      2       6.000    2.630   3.034           -0.404      0.335
    279       O      2       6.000    2.674   2.998           -0.325      0.328
    280       O      2       6.000    2.667   3.000           -0.333      0.332
    281       O      2       6.000    2.688   2.987           -0.299      0.324
    282       O      2       6.000    2.660   3.008           -0.348      0.332
    283       O      2       6.000    2.668   3.004           -0.336      0.328
    284       O      2       6.000    2.638   3.027           -0.389      0.336
    285       Ce     1      12.000    6.656   5.999            0.656     -0.655
    286       Ce     1      12.000    6.656   6.005            0.652     -0.661
    287       Ce     1      12.000    6.656   6.005            0.651     -0.661
    288       Ce     1      12.000    6.729   5.941            0.788     -0.670
    289       O      2       6.000    2.641   3.022           -0.381      0.338
    290       O      2       6.000    2.676   2.993           -0.317      0.330
    291       O      2       6.000    2.742   2.930           -0.188      0.327
    292       O      2       6.000    2.642   3.020           -0.378      0.339
    293       O      2       6.000    2.681   2.991           -0.310      0.328
    294       O      2       6.000    2.668   3.002           -0.334      0.330
    295       O      2       6.000    2.661   3.009           -0.348      0.330
    296       O      2       6.000    2.644   3.022           -0.378      0.335
    297       Ce     1      12.000    6.659   5.998            0.661     -0.656
    298       Ce     1      12.000    6.656   6.009            0.647     -0.665
    299       Ce     1      12.000    6.656   6.005            0.652     -0.661
    300       Ce     1      12.000    6.728   5.935            0.793     -0.663
    301       O      2       6.000    2.627   3.034           -0.407      0.338
    302       O      2       6.000    2.665   3.004           -0.340      0.331
    303       O      2       6.000    2.636   3.023           -0.388      0.341
    304       O      2       6.000    2.676   2.997           -0.322      0.327
    305       O      2       6.000    2.646   3.021           -0.375      0.333
    306       O      2       6.000    2.696   2.970           -0.274      0.334
    307       O      2       6.000    2.669   3.002           -0.333      0.329
    308       O      2       6.000    2.667   3.006           -0.339      0.327
    309       Ce     1      12.000    6.731   5.947            0.784     -0.678
    310       Ce     1      12.000    6.730   5.951            0.779     -0.682
    311       Ce     1      12.000    6.662   6.003            0.659     -0.665
    312       Ce     1      12.000    6.730   5.924            0.806     -0.654
    313       O      2       6.000    2.699   2.962           -0.263      0.338
    314       O      2       6.000    2.745   2.930           -0.185      0.325
    315       O      2       6.000    2.672   2.999           -0.327      0.330
    316       O      2       6.000    2.673   2.996           -0.323      0.331
    317       O      2       6.000    2.644   3.017           -0.373      0.340
    318       O      2       6.000    2.675   2.997           -0.322      0.327
    319       O      2       6.000    2.756   2.917           -0.162      0.327
    320       O      2       6.000    2.752   2.923           -0.171      0.326
    321       Ce     1      12.000    6.729   5.942            0.787     -0.671
    322       Ce     1      12.000    6.661   5.998            0.663     -0.659
    323       Ce     1      12.000    6.647   6.018            0.628     -0.665

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.155282496016298

 --------  Informations at step =     6 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1552824960
  Internal Pressure [bar]    =       655.2129139745
  Real energy change         =        -0.0031931557
  Predicted change in energy =        -0.0039529966
  Scaling factor             =         0.0000000000
  Step size                  =         0.0465796275
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              421.463

  Convergence check :
  Max. step size             =         0.0465796275
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0044033225
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0100002125
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0014237502
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       654.1996639745
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4766.221189
 CELL| Vector a [angstrom]:      16.834     0.000     0.000   |a| =    16.834406
 CELL| Vector b [angstrom]:      -0.013    16.818     0.000   |b| =    16.817910
 CELL| Vector c [angstrom]:       0.020     0.021    16.835   |c| =    16.834691
 CELL| Angle (b,c), alpha [degree]:                                    89.927493
 CELL| Angle (a,c), beta  [degree]:                                    89.932196
 CELL| Angle (a,b), gamma [degree]:                                    90.044314
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1948316          cutoff [a.u.]          250.00
 count for grid        2:        1173968          cutoff [a.u.]           83.33
 count for grid        3:         897807          cutoff [a.u.]           27.78
 count for grid        4:         573894          cutoff [a.u.]            9.26
 total gridlevel count  :        4593985

 PW_GRID| Information for grid number                                         29
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2327E-02     Volume (a.u.^3)     32164.0553
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         30
 PW_GRID| Number of the reference grid                                        29
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1307E-01     Volume (a.u.^3)     32164.0553
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         31
 PW_GRID| Number of the reference grid                                        29
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7624E-01     Volume (a.u.^3)     32164.0553
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         32
 PW_GRID| Number of the reference grid                                        29
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3530         Volume (a.u.^3)     32164.0553
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         29
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         30
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         31
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         32
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   14.9     0.00006202     -7650.1248518489 -7.65E+03
     2 OT DIIS     0.80E-01   25.8     0.00004078     -7650.1295109368 -4.66E-03
     3 OT DIIS     0.80E-01   25.8     0.00003067     -7650.1330834047 -3.57E-03
     4 OT DIIS     0.80E-01   25.7     0.00002444     -7650.1369876684 -3.90E-03
     5 OT DIIS     0.80E-01   25.8     0.00001982     -7650.1410297701 -4.04E-03
     6 OT DIIS     0.80E-01   25.8     0.00001672     -7650.1442614901 -3.23E-03
     7 OT DIIS     0.80E-01   25.8     0.00001392     -7650.1475410670 -3.28E-03
     8 OT DIIS     0.80E-01   26.1     0.00001219     -7650.1498311088 -2.29E-03
     9 OT DIIS     0.80E-01   26.0     0.00001140     -7650.1510079226 -1.18E-03
    10 OT DIIS     0.80E-01   26.0     0.00001056     -7650.1526180630 -1.61E-03
    11 OT DIIS     0.80E-01   26.1     0.00000984     -7650.1542206264 -1.60E-03

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


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000003783
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4493.57263055746444
  Hartree energy:                                            6464.51191244611618
  Exchange-correlation energy:                              -1320.47147526587833

  Total energy:                                             -7650.15422062636935

  outer SCF iter =    1 RMS gradient =   0.98E-05 energy =      -7650.1542206264
  outer SCF loop converged in   1 iterations or   11 steps


  Integrated absolute spin density  :                             160.6364154552
  Ideal and single determinant S**2 :                    2.000000      67.690649

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_7.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_7.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.924207     5.051376     1.024417     0.872831
       2     O        2         3.133242     3.382700    -0.515942    -0.249458
       3     O        2         3.021657     3.483613    -0.505270    -0.461956
       4     O        2         3.128711     3.387644    -0.516355    -0.258933
       5     O        2         3.077825     3.446690    -0.524515    -0.368865
       6     O        2         3.026990     3.479850    -0.506840    -0.452859
       7     O        2         3.173947     3.355333    -0.529279    -0.181386
       8     O        2         3.080872     3.443105    -0.523977    -0.362233
       9     O        2         3.186516     3.346692    -0.533208    -0.160176
      10     Ce       1         5.842587     5.109030     1.048383     0.733558
      11     Ce       1         5.930994     5.045794     1.023213     0.885200
      12     Ce       1         5.839098     5.109377     1.051525     0.729721
      13     Ce       1         5.923111     5.049002     1.027887     0.874109
      14     O        2         3.080890     3.441647    -0.522537    -0.360757
      15     O        2         3.058319     3.460481    -0.518799    -0.402162
      16     O        2         3.074036     3.449816    -0.523853    -0.375780
      17     O        2         3.064743     3.453885    -0.518628    -0.389142
      18     O        2         2.996553     3.500093    -0.496646    -0.503540
      19     O        2         3.094333     3.430522    -0.524855    -0.336190
      20     O        2         3.043706     3.468108    -0.511814    -0.424402
      21     O        2         3.061215     3.455480    -0.516695    -0.394265
      22     Ce       1         5.936254     5.043511     1.020235     0.892743
      23     Ce       1         5.936277     5.045336     1.018386     0.890941
      24     Ce       1         5.922231     5.054777     1.022992     0.867454
      25     Ce       1         5.927922     5.047596     1.024481     0.880326
      26     O        2         3.180714     3.351816    -0.532530    -0.171102
      27     O        2         3.257970     3.269985    -0.527954    -0.012015
      28     O        2         3.068131     3.454884    -0.523015    -0.386754
      29     O        2         3.114877     3.401612    -0.516489    -0.286735
      30     O        2         3.150932     3.379138    -0.530070    -0.228206
      31     O        2         3.071323     3.449436    -0.520759    -0.378114
      32     O        2         3.207209     3.313208    -0.520417    -0.105999
      33     O        2         3.117233     3.398257    -0.515490    -0.281024
      34     Ce       1         5.850421     5.102157     1.047421     0.748264
      35     Ce       1         5.150134     5.781638     1.068228    -0.631504
      36     Ce       1         5.844782     5.110592     1.044625     0.734190
      37     Ce       1         5.842858     5.106085     1.051057     0.736772
      38     O        2         3.119153     3.401318    -0.520471    -0.282164
      39     O        2         3.146051     3.379852    -0.525903    -0.233801
      40     O        2         3.191275     3.338789    -0.530063    -0.147514
      41     O        2         3.157358     3.400488    -0.557846    -0.243129
      42     O        2         3.148585     3.378478    -0.527063    -0.229893
      43     O        2         3.111320     3.397751    -0.509071    -0.286430
      44     O        2         3.082156     3.441577    -0.523733    -0.359422
      45     O        2         3.076267     3.448496    -0.524762    -0.372229
      46     Ce       1         5.157422     5.773171     1.069407    -0.615748
      47     Ce       1         5.840532     5.099231     1.060238     0.741301
      48     Ce       1         5.998669     5.062270     0.939061     0.936399
      49     Ce       1         5.941897     5.041524     1.016579     0.900372
      50     O        2         3.010121     3.488633    -0.498754    -0.478512
      51     O        2         3.083590     3.440873    -0.524463    -0.357283
      52     O        2         3.064912     3.452347    -0.517259    -0.387435
      53     O        2         3.066645     3.454302    -0.520947    -0.387657
      54     O        2         3.054545     3.465332    -0.519877    -0.410786
      55     O        2         3.078124     3.445771    -0.523895    -0.367647
      56     O        2         3.163051     3.365057    -0.528108    -0.202006
      57     O        2         3.066321     3.454853    -0.521173    -0.388532
      58     Ce       1         5.846881     5.105354     1.047765     0.741527
      59     Ce       1         5.840153     5.103592     1.056256     0.736561
      60     Ce       1         5.845554     5.105733     1.048713     0.739821
      61     Ce       1         5.931499     5.046638     1.021863     0.884861
      62     O        2         3.129676     3.386105    -0.515781    -0.256429
      63     O        2         3.109344     3.452007    -0.561351    -0.342663
      64     O        2         3.197101     3.372831    -0.569932    -0.175729
      65     O        2         3.076917     3.473984    -0.550901    -0.397068
      66     O        2         3.218217     3.314026    -0.532242    -0.095809
      67     O        2         3.033465     3.472286    -0.505751    -0.438822
      68     O        2         3.170959     3.354327    -0.525286    -0.183368
      69     Ce       1         5.976002     5.080334     0.943664     0.895667
      70     Ce       1         5.981198     5.081594     0.937208     0.899604
      71     Ce       1         5.923008     5.043291     1.033701     0.879717
      72     Ce       1         5.860395     5.080597     1.059008     0.779797
      73     O        2         3.044500     3.468856    -0.513355    -0.424356
      74     O        2         3.114210     3.399974    -0.514184    -0.285763
      75     O        2         3.083322     3.439879    -0.523201    -0.356557
      76     O        2         3.130650     3.386040    -0.516689    -0.255390
      77     O        2         3.109581     3.406885    -0.516466    -0.297304
      78     O        2         3.079877     3.440771    -0.520649    -0.360894
      79     O        2         3.166066     3.363231    -0.529297    -0.197166
      80     O        2         3.177079     3.355547    -0.532626    -0.178468
      81     Ce       1         5.920515     5.054217     1.025268     0.866297
      82     Ce       1         5.173654     5.766470     1.059876    -0.592816
      83     Ce       1         5.927594     5.040147     1.032259     0.887447
      84     Ce       1         5.153863     5.782008     1.064129    -0.628144
      85     O        2         3.196606     3.333919    -0.530525    -0.137313
      86     O        2         2.992372     3.502908    -0.495280    -0.510537
      87     O        2         3.161323     3.364811    -0.526134    -0.203488
      88     O        2         3.153512     3.372649    -0.526161    -0.219138
      89     O        2         3.142602     3.387540    -0.530142    -0.244938
      90     O        2         3.185542     3.345604    -0.531147    -0.160062
      91     O        2         3.060343     3.458861    -0.519204    -0.398518
      92     O        2         3.089036     3.439797    -0.528833    -0.350761
      93     Ce       1         5.155661     5.781741     1.062597    -0.626080
      94     Ce       1         5.843139     5.108120     1.048741     0.735019
      95     Ce       1         5.830383     5.117136     1.052481     0.713247
      96     Ce       1         5.925428     5.049203     1.025369     0.876225
      97     O        2         3.099047     3.413348    -0.512395    -0.314301
      98     O        2         3.077373     3.446803    -0.524177    -0.369430
      99     O        2         3.122638     3.441258    -0.563897    -0.318620
     100     O        2         3.043226     3.468184    -0.511410    -0.424958
     101     O        2         3.060443     3.459750    -0.520194    -0.399307
     102     O        2         3.089993     3.434340    -0.524334    -0.344347
     103     O        2         3.079971     3.446747    -0.526718    -0.366776
     104     O        2         3.048584     3.458497    -0.507081    -0.409913
     105     Ce       1         5.859531     5.085187     1.055282     0.774344
     106     Ce       1         5.849225     5.101487     1.049287     0.747738
     107     Ce       1         5.845068     5.108276     1.046656     0.736792
     108     Ce       1         5.924003     5.048922     1.027075     0.875081
     109     O        2         3.172695     3.353598    -0.526293    -0.180903
     110     O        2         3.034003     3.474069    -0.508072    -0.440066
     111     O        2         3.112136     3.402422    -0.514558    -0.290286
     112     O        2         3.046685     3.465025    -0.511710    -0.418339
     113     O        2         3.070991     3.453561    -0.524552    -0.382570
     114     O        2         3.174859     3.355529    -0.530388    -0.180670
     115     O        2         3.074081     3.447299    -0.521379    -0.373218
     116     O        2         3.144795     3.383477    -0.528272    -0.238682
     117     Ce       1         5.927536     5.049390     1.023074     0.878145
     118     Ce       1         5.934636     5.044761     1.020603     0.889874
     119     Ce       1         5.846663     5.104068     1.049269     0.742595
     120     Ce       1         5.842794     5.106569     1.050637     0.736225
     121     O        2         3.031569     3.477372    -0.508941    -0.445804
     122     O        2         3.027831     3.481007    -0.508838    -0.453176
     123     O        2         3.083610     3.443922    -0.527532    -0.360312
     124     O        2         3.072144     3.449051    -0.521195    -0.376907
     125     O        2         3.067394     3.451345    -0.518740    -0.383951
     126     O        2         3.061967     3.459524    -0.521491    -0.397558
     127     O        2         3.074836     3.449812    -0.524648    -0.374977
     128     O        2         3.029036     3.479102    -0.508138    -0.450067
     129     Ce       1         5.855655     5.099567     1.044778     0.756088
     130     Ce       1         5.857380     5.096810     1.045811     0.760570
     131     Ce       1         5.858944     5.097359     1.043697     0.761585
     132     Ce       1         5.925643     5.046069     1.028288     0.879574
     133     O        2         3.066533     3.456788    -0.523321    -0.390255
     134     O        2         3.078487     3.447792    -0.526279    -0.369305
     135     O        2         3.050635     3.467230    -0.517865    -0.416595
     136     O        2         3.038173     3.471784    -0.509957    -0.433612
     137     O        2         3.056334     3.459363    -0.515697    -0.403029
     138     O        2         3.017645     3.487586    -0.505231    -0.469940
     139     O        2         3.057833     3.459321    -0.517154    -0.401488
     140     O        2         3.033885     3.474949    -0.508834    -0.441064
     141     Ce       1         5.856810     5.103707     1.039483     0.753104
     142     Ce       1         5.932337     5.044034     1.023628     0.888303
     143     Ce       1         5.935130     5.046032     1.018838     0.889098
     144     Ce       1         5.851562     5.088743     1.059695     0.762819
     145     O        2         3.163115     3.366151    -0.529266    -0.203036
     146     O        2         3.182233     3.348484    -0.530716    -0.166251
     147     O        2         2.997063     3.499327    -0.496390    -0.502265
     148     O        2         3.025068     3.480935    -0.506003    -0.455867
     149     O        2         3.027734     3.477718    -0.505452    -0.449984
     150     O        2         3.039831     3.472615    -0.512445    -0.432784
     151     O        2         3.181045     3.341589    -0.522634    -0.160545
     152     O        2         3.149294     3.377486    -0.526781    -0.228192
     153     Ce       1         5.937662     5.045556     1.016782     0.892106
     154     Ce       1         5.927442     5.049422     1.023135     0.878020
     155     Ce       1         5.846457     5.100494     1.053049     0.745963
     156     Ce       1         5.927346     5.049250     1.023404     0.878097
     157     O        2         3.039494     3.469576    -0.509070    -0.430082
     158     O        2         3.151062     3.375661    -0.526724    -0.224599
     159     O        2         3.082306     3.442540    -0.524846    -0.360234
     160     O        2         3.153183     3.370977    -0.524160    -0.217794
     161     O        2         3.114689     3.402471    -0.517160    -0.287782
     162     O        2         3.072575     3.450991    -0.523565    -0.378416
     163     O        2         3.177459     3.352037    -0.529496    -0.174577
     164     O        2         3.050092     3.465775    -0.515867    -0.415683
     165     Ce       1         5.847178     5.104207     1.048616     0.742971
     166     Ce       1         5.165425     5.772855     1.061720    -0.607430
     167     Ce       1         5.836524     5.116561     1.046915     0.719963
     168     Ce       1         5.926978     5.050514     1.022507     0.876464
     169     O        2         3.134828     3.390447    -0.525274    -0.255619
     170     O        2         3.111194     3.451064    -0.562258    -0.339870
     171     O        2         3.064898     3.457752    -0.522651    -0.392854
     172     O        2         3.085759     3.440242    -0.526001    -0.354483
     173     O        2         3.044423     3.473766    -0.518189    -0.429342
     174     O        2         3.058516     3.455849    -0.514365    -0.397334
     175     O        2         3.082921     3.438521    -0.521442    -0.355600
     176     O        2         3.030714     3.470270    -0.500984    -0.439557
     177     Ce       1         5.856868     5.101256     1.041875     0.755612
     178     Ce       1         5.860881     5.080790     1.058329     0.780091
     179     Ce       1         5.843698     5.107175     1.049127     0.736523
     180     Ce       1         5.972664     5.090209     0.937127     0.882454
     181     O        2         3.098296     3.411849    -0.510145    -0.313553
     182     O        2         3.157333     3.367976    -0.525308    -0.210643
     183     O        2         3.070190     3.448641    -0.518831    -0.378451
     184     O        2         3.109137     3.402559    -0.511696    -0.293422
     185     O        2         3.173025     3.355886    -0.528911    -0.182861
     186     O        2         3.082312     3.443700    -0.526012    -0.361388
     187     O        2         3.160132     3.366738    -0.526870    -0.206606
     188     O        2         3.035514     3.472558    -0.508072    -0.437045
     189     Ce       1         5.929583     5.047813     1.022604     0.881770
     190     Ce       1         5.174182     5.763803     1.062014    -0.589621
     191     Ce       1         5.839278     5.111434     1.049288     0.727844
     192     Ce       1         5.914145     5.054314     1.031541     0.859832
     193     O        2         3.189910     3.330327    -0.520237    -0.140417
     194     O        2         3.181703     3.349549    -0.531252    -0.167847
     195     O        2         3.163247     3.365871    -0.529118    -0.202623
     196     O        2         3.081702     3.442047    -0.523749    -0.360345
     197     O        2         3.057026     3.456609    -0.513635    -0.399583
     198     O        2         3.161965     3.365539    -0.527504    -0.203574
     199     O        2         3.155919     3.372276    -0.528194    -0.216357
     200     O        2         3.260325     3.270075    -0.530401    -0.009750
     201     Ce       1         5.855217     5.095886     1.048897     0.759330
     202     Ce       1         5.859336     5.093562     1.047102     0.765775
     203     Ce       1         5.838977     5.110474     1.050550     0.728503
     204     Ce       1         5.858088     5.082485     1.059426     0.775603
     205     O        2         3.088094     3.438755    -0.526849    -0.350661
     206     O        2         3.076965     3.446777    -0.523742    -0.369812
     207     O        2         3.158227     3.365819    -0.524046    -0.207592
     208     O        2         3.178208     3.351852    -0.530060    -0.173644
     209     O        2         3.165835     3.365055    -0.530890    -0.199220
     210     O        2         3.178903     3.354045    -0.532948    -0.175142
     211     O        2         3.084640     3.440638    -0.525278    -0.355998
     212     O        2         3.040678     3.464085    -0.504763    -0.423406
     213     Ce       1         5.163026     5.771128     1.065845    -0.608102
     214     Ce       1         5.845860     5.103398     1.050743     0.742462
     215     Ce       1         5.834472     5.108223     1.057305     0.726250
     216     Ce       1         5.928490     5.044590     1.026920     0.883900
     217     O        2         3.069317     3.452097    -0.521414    -0.382779
     218     O        2         3.071238     3.450683    -0.521921    -0.379445
     219     O        2         3.069949     3.450119    -0.520068    -0.380171
     220     O        2         3.071020     3.452628    -0.523649    -0.381608
     221     O        2         3.018089     3.484513    -0.502601    -0.466424
     222     O        2         3.059757     3.457908    -0.517665    -0.398151
     223     O        2         3.040470     3.468114    -0.508585    -0.427644
     224     O        2         3.075553     3.447525    -0.523078    -0.371972
     225     Ce       1         5.928762     5.047489     1.023749     0.881272
     226     Ce       1         5.850644     5.107472     1.041884     0.743172
     227     Ce       1         5.851505     5.104486     1.044009     0.747018
     228     Ce       1         5.860855     5.090397     1.048749     0.770458
     229     O        2         3.030955     3.480136    -0.511091    -0.449181
     230     O        2         3.046618     3.466218    -0.512836    -0.419600
     231     O        2         3.059338     3.461645    -0.520983    -0.402306
     232     O        2         3.054205     3.465627    -0.519832    -0.411422
     233     O        2         3.051239     3.462121    -0.513360    -0.410882
     234     O        2         3.019909     3.483371    -0.503280    -0.463461
     235     O        2         3.021007     3.485250    -0.506257    -0.464243
     236     O        2         3.061766     3.459523    -0.521289    -0.397757
     237     Ce       1         5.853144     5.102295     1.044561     0.750849
     238     Ce       1         5.940669     5.042088     1.017243     0.898582
     239     Ce       1         5.851733     5.109011     1.039256     0.742722
     240     Ce       1         5.924451     5.049964     1.025585     0.874487
     241     O        2         3.038833     3.474776    -0.513609    -0.435942
     242     O        2         3.068548     3.451734    -0.520282    -0.383186
     243     O        2         3.162782     3.368497    -0.531279    -0.205716
     244     O        2         3.167801     3.362712    -0.530513    -0.194911
     245     O        2         3.114091     3.399682    -0.513773    -0.285591
     246     O        2         3.132242     3.383354    -0.515597    -0.251112
     247     O        2         3.073399     3.448683    -0.522082    -0.375284
     248     O        2         3.050036     3.463050    -0.513087    -0.413014
     249     Ce       1         5.165030     5.774650     1.060320    -0.609620
     250     Ce       1         5.929044     5.045847     1.025109     0.883197
     251     Ce       1         5.847769     5.106507     1.045724     0.741262
     252     Ce       1         5.936063     5.044305     1.019632     0.891758
     253     O        2         3.074710     3.448772    -0.523481    -0.374062
     254     O        2         3.066962     3.454805    -0.521767    -0.387843
     255     O        2         3.038323     3.472007    -0.510330    -0.433683
     256     O        2         3.078492     3.445423    -0.523915    -0.366931
     257     O        2         3.191982     3.338015    -0.529997    -0.146033
     258     O        2         3.040633     3.469092    -0.509725    -0.428459
     259     O        2         3.024120     3.482224    -0.506344    -0.458103
     260     O        2         3.071259     3.450634    -0.521893    -0.379375
     261     Ce       1         5.844401     5.103227     1.052372     0.741175
     262     Ce       1         5.845337     5.107037     1.047626     0.738300
     263     Ce       1         5.932001     5.046502     1.021498     0.885499
     264     Ce       1         5.938741     5.039352     1.021907     0.899389
     265     O        2         3.048346     3.465076    -0.513422    -0.416730
     266     O        2         3.077968     3.446647    -0.524615    -0.368679
     267     O        2         3.031825     3.475363    -0.507188    -0.443539
     268     O        2         3.155301     3.370224    -0.525525    -0.214924
     269     O        2         3.093670     3.433279    -0.526949    -0.339610
     270     O        2         3.052901     3.464340    -0.517242    -0.411439
     271     O        2         3.041239     3.470444    -0.511683    -0.429205
     272     O        2         3.066112     3.455285    -0.521397    -0.389173
     273     Ce       1         5.847514     5.108640     1.043847     0.738874
     274     Ce       1         5.851288     5.102327     1.046385     0.748961
     275     Ce       1         5.924953     5.049505     1.025542     0.875448
     276     Ce       1         5.933209     5.044706     1.022085     0.888503
     277     O        2         3.034317     3.475394    -0.509712    -0.441077
     278     O        2         3.019926     3.487366    -0.507292    -0.467440
     279     O        2         3.075286     3.448228    -0.523513    -0.372942
     280     O        2         3.067762     3.451024    -0.518786    -0.383263
     281     O        2         3.096514     3.436497    -0.533010    -0.339983
     282     O        2         3.060976     3.458244    -0.519219    -0.397268
     283     O        2         3.072236     3.452331    -0.524566    -0.380095
     284     O        2         3.028918     3.479576    -0.508493    -0.450658
     285     Ce       1         5.843082     5.099307     1.057612     0.743775
     286     Ce       1         5.844666     5.104640     1.050694     0.740026
     287     Ce       1         5.853160     5.101836     1.045004     0.751324
     288     Ce       1         5.931091     5.049494     1.019415     0.881597
     289     O        2         3.032084     3.476628    -0.508712    -0.444544
     290     O        2         3.079072     3.443856    -0.522928    -0.364784
     291     O        2         3.152114     3.373946    -0.526060    -0.221833
     292     O        2         3.034947     3.473477    -0.508424    -0.438531
     293     O        2         3.083394     3.442535    -0.525929    -0.359141
     294     O        2         3.072044     3.452060    -0.524104    -0.380016
     295     O        2         3.055826     3.462453    -0.518279    -0.406627
     296     O        2         3.038028     3.474991    -0.513019    -0.436963
     297     Ce       1         5.847352     5.104971     1.047677     0.742381
     298     Ce       1         5.848727     5.101514     1.049760     0.747213
     299     Ce       1         5.849362     5.104250     1.046388     0.745112
     300     Ce       1         5.929760     5.049187     1.021053     0.880572
     301     O        2         3.024050     3.484719    -0.508769    -0.460669
     302     O        2         3.066634     3.452704    -0.519337    -0.386070
     303     O        2         3.033589     3.473698    -0.507287    -0.440109
     304     O        2         3.077959     3.446305    -0.524264    -0.368346
     305     O        2         3.039998     3.472400    -0.512398    -0.432403
     306     O        2         3.096248     3.418858    -0.515106    -0.322610
     307     O        2         3.080188     3.446550    -0.526738    -0.366362
     308     O        2         3.073713     3.452266    -0.525979    -0.378553
     309     Ce       1         5.927556     5.050348     1.022095     0.877208
     310     Ce       1         5.931740     5.046372     1.021888     0.885368
     311     Ce       1         5.856645     5.098575     1.044780     0.758071
     312     Ce       1         5.924237     5.046344     1.029419     0.877892
     313     O        2         3.109821     3.404662    -0.514483    -0.294841
     314     O        2         3.170369     3.361501    -0.531870    -0.191132
     315     O        2         3.076651     3.447532    -0.524183    -0.370881
     316     O        2         3.074726     3.447096    -0.521822    -0.372370
     317     O        2         3.045254     3.465431    -0.510684    -0.420177
     318     O        2         3.073653     3.450020    -0.523673    -0.376367
     319     O        2         3.170343     3.357155    -0.527498    -0.186812
     320     O        2         3.166120     3.363735    -0.529855    -0.197616
     321     Ce       1         5.926480     5.045770     1.027750     0.880710
     322     Ce       1         5.847095     5.104928     1.047977     0.742167
     323     Ce       1         5.838226     5.114721     1.047053     0.723504
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.727   5.940            0.787     -0.667
      2       O      2       6.000    2.724   2.938           -0.214      0.338
      3       O      2       6.000    2.631   3.029           -0.398      0.339
      4       O      2       6.000    2.720   2.943           -0.223      0.337
      5       O      2       6.000    2.676   2.995           -0.319      0.329
      6       O      2       6.000    2.636   3.026           -0.390      0.339
      7       O      2       6.000    2.757   2.915           -0.158      0.329
      8       O      2       6.000    2.680   2.993           -0.313      0.328
      9       O      2       6.000    2.770   2.909           -0.139      0.321
     10       Ce     1      12.000    6.654   6.007            0.647     -0.660
     11       Ce     1      12.000    6.735   5.939            0.796     -0.674
     12       Ce     1      12.000    6.655   5.999            0.656     -0.654
     13       Ce     1      12.000    6.723   5.943            0.780     -0.666
     14       O      2       6.000    2.678   2.990           -0.312      0.332
     15       O      2       6.000    2.660   3.008           -0.348      0.332
     16       O      2       6.000    2.673   2.999           -0.325      0.328
     17       O      2       6.000    2.667   3.002           -0.335      0.331
     18       O      2       6.000    2.611   3.045           -0.434      0.344
     19       O      2       6.000    2.688   2.978           -0.290      0.333
     20       O      2       6.000    2.648   3.014           -0.366      0.338
     21       O      2       6.000    2.661   3.002           -0.341      0.337
     22       Ce     1      12.000    6.732   5.949            0.783     -0.680
     23       Ce     1      12.000    6.731   5.951            0.779     -0.682
     24       Ce     1      12.000    6.722   5.953            0.769     -0.675
     25       Ce     1      12.000    6.726   5.940            0.786     -0.666
     26       O      2       6.000    2.761   2.910           -0.149      0.328
     27       O      2       6.000    2.830   2.843           -0.012      0.327
     28       O      2       6.000    2.668   3.003           -0.334      0.329
     29       O      2       6.000    2.709   2.957           -0.248      0.334
     30       O      2       6.000    2.737   2.935           -0.197      0.328
     31       O      2       6.000    2.671   2.998           -0.327      0.332
     32       O      2       6.000    2.788   2.878           -0.090      0.333
     33       O      2       6.000    2.711   2.952           -0.241      0.337
     34       Ce     1      12.000    6.654   6.007            0.647     -0.662
     35       Ce     1      12.000    5.986   6.661           -0.676     -0.647
     36       Ce     1      12.000    6.652   6.010            0.642     -0.661
     37       Ce     1      12.000    6.653   5.997            0.656     -0.650
     38       O      2       6.000    2.707   2.952           -0.244      0.341
     39       O      2       6.000    2.733   2.936           -0.202      0.331
     40       O      2       6.000    2.773   2.903           -0.129      0.324
     41       O      2       6.000    2.747   2.959           -0.211      0.294
     42       O      2       6.000    2.736   2.933           -0.198      0.331
     43       O      2       6.000    2.706   2.952           -0.246      0.342
     44       O      2       6.000    2.678   2.990           -0.312      0.332
     45       O      2       6.000    2.676   2.998           -0.322      0.327
     46       Ce     1      12.000    5.989   6.659           -0.670     -0.648
     47       Ce     1      12.000    6.651   5.992            0.659     -0.643
     48       Ce     1      12.000    6.732   5.856            0.876     -0.589
     49       Ce     1      12.000    6.733   5.945            0.787     -0.678
     50       O      2       6.000    2.620   3.032           -0.412      0.347
     51       O      2       6.000    2.681   2.990           -0.309      0.329
     52       O      2       6.000    2.667   3.000           -0.333      0.334
     53       O      2       6.000    2.667   3.001           -0.334      0.332
     54       O      2       6.000    2.656   3.011           -0.354      0.333
     55       O      2       6.000    2.676   2.995           -0.319      0.329
     56       O      2       6.000    2.747   2.923           -0.176      0.329
     57       O      2       6.000    2.668   3.004           -0.336      0.328
     58       Ce     1      12.000    6.652   6.008            0.644     -0.660
     59       Ce     1      12.000    6.659   5.997            0.662     -0.656
     60       Ce     1      12.000    6.655   6.000            0.655     -0.655
     61       Ce     1      12.000    6.735   5.935            0.799     -0.670
     62       O      2       6.000    2.722   2.942           -0.220      0.335
     63       O      2       6.000    2.703   3.001           -0.298      0.296
     64       O      2       6.000    2.778   2.931           -0.154      0.291
     65       O      2       6.000    2.677   3.021           -0.344      0.303
     66       O      2       6.000    2.795   2.880           -0.085      0.325
     67       O      2       6.000    2.640   3.018           -0.378      0.342
     68       O      2       6.000    2.754   2.913           -0.159      0.333
     69       Ce     1      12.000    6.707   5.883            0.824     -0.590
     70       Ce     1      12.000    6.704   5.898            0.807     -0.602
     71       Ce     1      12.000    6.727   5.937            0.791     -0.664
     72       Ce     1      12.000    6.658   5.978            0.680     -0.637
     73       O      2       6.000    2.649   3.015           -0.366      0.336
     74       O      2       6.000    2.709   2.955           -0.246      0.335
     75       O      2       6.000    2.681   2.989           -0.308      0.329
     76       O      2       6.000    2.724   2.943           -0.219      0.333
     77       O      2       6.000    2.705   2.961           -0.256      0.335
     78       O      2       6.000    2.678   2.990           -0.312      0.331
     79       O      2       6.000    2.752   2.924           -0.171      0.324
     80       O      2       6.000    2.759   2.915           -0.156      0.327
     81       Ce     1      12.000    6.730   5.944            0.786     -0.674
     82       Ce     1      12.000    6.005   6.659           -0.654     -0.664
     83       Ce     1      12.000    6.729   5.934            0.795     -0.663
     84       Ce     1      12.000    5.981   6.664           -0.683     -0.645
     85       O      2       6.000    2.775   2.895           -0.120      0.329
     86       O      2       6.000    2.607   3.047           -0.441      0.346
     87       O      2       6.000    2.748   2.924           -0.177      0.328
     88       O      2       6.000    2.740   2.930           -0.191      0.330
     89       O      2       6.000    2.731   2.943           -0.212      0.326
     90       O      2       6.000    2.768   2.908           -0.140      0.324
     91       O      2       6.000    2.663   3.007           -0.344      0.330
     92       O      2       6.000    2.686   2.989           -0.303      0.325
     93       Ce     1      12.000    5.992   6.663           -0.671     -0.655
     94       Ce     1      12.000    6.648   6.013            0.635     -0.662
     95       Ce     1      12.000    6.647   6.007            0.640     -0.654
     96       Ce     1      12.000    6.721   5.945            0.776     -0.666
     97       O      2       6.000    2.694   2.963           -0.269      0.343
     98       O      2       6.000    2.678   2.996           -0.318      0.326
     99       O      2       6.000    2.715   2.992           -0.276      0.293
    100       O      2       6.000    2.647   3.014           -0.367      0.339
    101       O      2       6.000    2.662   3.006           -0.344      0.333
    102       O      2       6.000    2.684   2.982           -0.299      0.334
    103       O      2       6.000    2.679   2.996           -0.317      0.325
    104       O      2       6.000    2.652   3.004           -0.352      0.344
    105       Ce     1      12.000    6.660   5.985            0.674     -0.645
    106       Ce     1      12.000    6.656   6.005            0.651     -0.660
    107       Ce     1      12.000    6.650   6.009            0.640     -0.659
    108       Ce     1      12.000    6.728   5.933            0.795     -0.661
    109       O      2       6.000    2.756   2.912           -0.157      0.332
    110       O      2       6.000    2.640   3.020           -0.380      0.340
    111       O      2       6.000    2.707   2.957           -0.250      0.336
    112       O      2       6.000    2.651   3.011           -0.360      0.337
    113       O      2       6.000    2.670   3.002           -0.331      0.328
    114       O      2       6.000    2.759   2.917           -0.158      0.324
    115       O      2       6.000    2.672   2.995           -0.323      0.333
    116       O      2       6.000    2.732   2.939           -0.207      0.328
    117       Ce     1      12.000    6.728   5.945            0.783     -0.672
    118       Ce     1      12.000    6.735   5.943            0.792     -0.678
    119       Ce     1      12.000    6.653   6.008            0.645     -0.660
    120       Ce     1      12.000    6.654   5.994            0.660     -0.649
    121       O      2       6.000    2.638   3.023           -0.385      0.339
    122       O      2       6.000    2.636   3.027           -0.391      0.337
    123       O      2       6.000    2.680   2.993           -0.313      0.326
    124       O      2       6.000    2.670   2.996           -0.327      0.334
    125       O      2       6.000    2.666   2.998           -0.332      0.335
    126       O      2       6.000    2.663   3.007           -0.344      0.330
    127       O      2       6.000    2.674   2.999           -0.325      0.328
    128       O      2       6.000    2.637   3.025           -0.388      0.339
    129       Ce     1      12.000    6.654   6.010            0.643     -0.664
    130       Ce     1      12.000    6.657   6.006            0.651     -0.662
    131       Ce     1      12.000    6.661   6.001            0.659     -0.662
    132       Ce     1      12.000    6.725   5.938            0.787     -0.663
    133       O      2       6.000    2.667   3.006           -0.338      0.327
    134       O      2       6.000    2.677   2.996           -0.320      0.327
    135       O      2       6.000    2.654   3.014           -0.361      0.332
    136       O      2       6.000    2.644   3.017           -0.373      0.338
    137       O      2       6.000    2.658   3.006           -0.348      0.336
    138       O      2       6.000    2.628   3.033           -0.405      0.339
    139       O      2       6.000    2.661   3.007           -0.346      0.332
    140       O      2       6.000    2.640   3.020           -0.380      0.340
    141       Ce     1      12.000    6.650   6.015            0.635     -0.664
    142       Ce     1      12.000    6.730   5.942            0.788     -0.672
    143       Ce     1      12.000    6.730   5.953            0.776     -0.683
    144       Ce     1      12.000    6.659   5.979            0.680     -0.637
    145       O      2       6.000    2.748   2.924           -0.176      0.329
    146       O      2       6.000    2.765   2.909           -0.144      0.325
    147       O      2       6.000    2.612   3.044           -0.433      0.344
    148       O      2       6.000    2.634   3.027           -0.393      0.338
    149       O      2       6.000    2.636   3.023           -0.387      0.342
    150       O      2       6.000    2.646   3.019           -0.373      0.335
    151       O      2       6.000    2.763   2.902           -0.139      0.335
    152       O      2       6.000    2.738   2.935           -0.197      0.327
    153       Ce     1      12.000    6.730   5.954            0.776     -0.685
    154       Ce     1      12.000    6.731   5.945            0.786     -0.676
    155       Ce     1      12.000    6.649   6.004            0.646     -0.653
    156       Ce     1      12.000    6.726   5.944            0.782     -0.670
    157       O      2       6.000    2.644   3.014           -0.371      0.342
    158       O      2       6.000    2.739   2.934           -0.195      0.327
    159       O      2       6.000    2.679   2.990           -0.312      0.331
    160       O      2       6.000    2.741   2.930           -0.189      0.330
    161       O      2       6.000    2.709   2.956           -0.247      0.335
    162       O      2       6.000    2.671   2.999           -0.328      0.329
    163       O      2       6.000    2.760   2.911           -0.151      0.329
    164       O      2       6.000    2.653   3.013           -0.359      0.334
    165       Ce     1      12.000    6.653   6.010            0.644     -0.663
    166       Ce     1      12.000    6.003   6.658           -0.655     -0.661
    167       Ce     1      12.000    6.645   6.016            0.629     -0.661
    168       Ce     1      12.000    6.727   5.943            0.784     -0.670
    169       O      2       6.000    2.723   2.943           -0.220      0.334
    170       O      2       6.000    2.705   3.000           -0.295      0.294
    171       O      2       6.000    2.666   3.007           -0.341      0.327
    172       O      2       6.000    2.681   2.988           -0.307      0.331
    173       O      2       6.000    2.649   3.019           -0.371      0.332
    174       O      2       6.000    2.660   3.002           -0.342      0.338
    175       O      2       6.000    2.679   2.987           -0.308      0.334
    176       O      2       6.000    2.635   3.013           -0.378      0.351
    177       Ce     1      12.000    6.654   6.013            0.641     -0.668
    178       Ce     1      12.000    6.669   5.974            0.695     -0.643
    179       Ce     1      12.000    6.650   6.007            0.644     -0.657
    180       Ce     1      12.000    6.701   5.900            0.801     -0.601
    181       O      2       6.000    2.693   2.961           -0.268      0.346
    182       O      2       6.000    2.744   2.927           -0.183      0.329
    183       O      2       6.000    2.670   2.996           -0.326      0.334
    184       O      2       6.000    2.705   2.956           -0.251      0.338
    185       O      2       6.000    2.757   2.916           -0.159      0.328
    186       O      2       6.000    2.681   2.993           -0.312      0.326
    187       O      2       6.000    2.747   2.926           -0.179      0.327
    188       O      2       6.000    2.644   3.019           -0.375      0.338
    189       Ce     1      12.000    6.731   5.944            0.787     -0.675
    190       Ce     1      12.000    6.008   6.655           -0.647     -0.663
    191       Ce     1      12.000    6.648   6.006            0.643     -0.654
    192       Ce     1      12.000    6.727   5.935            0.792     -0.662
    193       O      2       6.000    2.774   2.894           -0.119      0.332
    194       O      2       6.000    2.764   2.910           -0.146      0.325
    195       O      2       6.000    2.749   2.925           -0.176      0.327
    196       O      2       6.000    2.678   2.989           -0.311      0.333
    197       O      2       6.000    2.657   3.001           -0.344      0.341
    198       O      2       6.000    2.747   2.924           -0.177      0.329
    199       O      2       6.000    2.742   2.930           -0.188      0.327
    200       O      2       6.000    2.832   2.842           -0.010      0.326
    201       Ce     1      12.000    6.663   5.996            0.666     -0.659
    202       Ce     1      12.000    6.668   5.995            0.673     -0.663
    203       Ce     1      12.000    6.654   6.002            0.652     -0.656
    204       Ce     1      12.000    6.669   5.967            0.702     -0.636
    205       O      2       6.000    2.683   2.986           -0.303      0.331
    206       O      2       6.000    2.675   2.995           -0.320      0.330
    207       O      2       6.000    2.745   2.925           -0.180      0.331
    208       O      2       6.000    2.760   2.912           -0.151      0.328
    209       O      2       6.000    2.750   2.923           -0.172      0.327
    210       O      2       6.000    2.761   2.914           -0.152      0.325
    211       O      2       6.000    2.682   2.989           -0.307      0.329
    212       O      2       6.000    2.645   3.009           -0.364      0.346
    213       Ce     1      12.000    5.995   6.658           -0.662     -0.653
    214       Ce     1      12.000    6.656   6.009            0.647     -0.665
    215       Ce     1      12.000    6.656   5.994            0.662     -0.650
    216       Ce     1      12.000    6.732   5.929            0.804     -0.661
    217       O      2       6.000    2.669   3.000           -0.331      0.331
    218       O      2       6.000    2.670   2.999           -0.329      0.331
    219       O      2       6.000    2.669   2.998           -0.329      0.333
    220       O      2       6.000    2.670   3.001           -0.331      0.329
    221       O      2       6.000    2.626   3.028           -0.402      0.345
    222       O      2       6.000    2.661   3.005           -0.344      0.334
    223       O      2       6.000    2.645   3.014           -0.368      0.341
    224       O      2       6.000    2.674   2.995           -0.322      0.331
    225       Ce     1      12.000    6.732   5.944            0.788     -0.677
    226       Ce     1      12.000    6.647   6.019            0.627     -0.666
    227       Ce     1      12.000    6.655   6.010            0.646     -0.665
    228       Ce     1      12.000    6.662   5.986            0.676     -0.649
    229       O      2       6.000    2.637   3.026           -0.388      0.337
    230       O      2       6.000    2.650   3.012           -0.362      0.339
    231       O      2       6.000    2.662   3.010           -0.348      0.329
    232       O      2       6.000    2.657   3.014           -0.357      0.329
    233       O      2       6.000    2.654   3.008           -0.354      0.337
    234       O      2       6.000    2.629   3.029           -0.399      0.342
    235       O      2       6.000    2.631   3.031           -0.400      0.339
    236       O      2       6.000    2.663   3.008           -0.345      0.328
    237       Ce     1      12.000    6.651   6.016            0.635     -0.667
    238       Ce     1      12.000    6.734   5.946            0.788     -0.680
    239       Ce     1      12.000    6.646   6.024            0.622     -0.671
    240       Ce     1      12.000    6.725   5.942            0.783     -0.668
    241       O      2       6.000    2.644   3.021           -0.377      0.335
    242       O      2       6.000    2.667   2.999           -0.332      0.334
    243       O      2       6.000    2.749   2.928           -0.179      0.323
    244       O      2       6.000    2.753   2.921           -0.169      0.326
    245       O      2       6.000    2.708   2.954           -0.245      0.338
    246       O      2       6.000    2.724   2.940           -0.216      0.336
    247       O      2       6.000    2.672   2.996           -0.325      0.332
    248       O      2       6.000    2.653   3.009           -0.356      0.338
    249       Ce     1      12.000    6.001   6.659           -0.658     -0.660
    250       Ce     1      12.000    6.731   5.943            0.787     -0.674
    251       Ce     1      12.000    6.650   6.012            0.638     -0.663
    252       Ce     1      12.000    6.729   5.947            0.782     -0.676
    253       O      2       6.000    2.674   2.997           -0.323      0.330
    254       O      2       6.000    2.668   3.003           -0.335      0.329
    255       O      2       6.000    2.644   3.018           -0.374      0.338
    256       O      2       6.000    2.676   2.993           -0.317      0.332
    257       O      2       6.000    2.772   2.900           -0.128      0.328
    258       O      2       6.000    2.645   3.015           -0.370      0.340
    259       O      2       6.000    2.633   3.028           -0.395      0.338
    260       O      2       6.000    2.671   2.999           -0.328      0.330
    261       Ce     1      12.000    6.653   6.001            0.651     -0.654
    262       Ce     1      12.000    6.652   6.013            0.638     -0.665
    263       Ce     1      12.000    6.726   5.949            0.777     -0.676
    264       Ce     1      12.000    6.730   5.938            0.791     -0.668
    265       O      2       6.000    2.652   3.012           -0.359      0.336
    266       O      2       6.000    2.675   2.995           -0.320      0.329
    267       O      2       6.000    2.639   3.021           -0.383      0.340
    268       O      2       6.000    2.742   2.928           -0.186      0.330
    269       O      2       6.000    2.687   2.981           -0.294      0.332
    270       O      2       6.000    2.656   3.011           -0.355      0.334
    271       O      2       6.000    2.647   3.017           -0.370      0.336
    272       O      2       6.000    2.666   3.003           -0.337      0.331
    273       Ce     1      12.000    6.649   6.012            0.638     -0.661
    274       Ce     1      12.000    6.655   6.007            0.649     -0.662
    275       Ce     1      12.000    6.728   5.947            0.781     -0.675
    276       Ce     1      12.000    6.727   5.944            0.784     -0.671
    277       O      2       6.000    2.640   3.021           -0.381      0.339
    278       O      2       6.000    2.630   3.033           -0.403      0.337
    279       O      2       6.000    2.675   2.996           -0.322      0.329
    280       O      2       6.000    2.667   2.999           -0.332      0.334
    281       O      2       6.000    2.691   2.985           -0.294      0.324
    282       O      2       6.000    2.662   3.006           -0.343      0.332
    283       O      2       6.000    2.670   3.000           -0.330      0.329
    284       O      2       6.000    2.638   3.026           -0.388      0.336
    285       Ce     1      12.000    6.650   6.002            0.648     -0.651
    286       Ce     1      12.000    6.651   6.008            0.643     -0.660
    287       Ce     1      12.000    6.651   6.010            0.641     -0.661
    288       Ce     1      12.000    6.728   5.947            0.781     -0.675
    289       O      2       6.000    2.639   3.023           -0.384      0.338
    290       O      2       6.000    2.677   2.992           -0.315      0.331
    291       O      2       6.000    2.740   2.932           -0.192      0.329
    292       O      2       6.000    2.641   3.019           -0.379      0.340
    293       O      2       6.000    2.680   2.990           -0.311      0.330
    294       O      2       6.000    2.670   3.000           -0.330      0.330
    295       O      2       6.000    2.658   3.009           -0.351      0.332
    296       O      2       6.000    2.644   3.022           -0.378      0.334
    297       Ce     1      12.000    6.658   6.000            0.658     -0.658
    298       Ce     1      12.000    6.653   6.013            0.640     -0.666
    299       Ce     1      12.000    6.654   6.007            0.647     -0.662
    300       Ce     1      12.000    6.725   5.945            0.780     -0.670
    301       O      2       6.000    2.632   3.030           -0.398      0.338
    302       O      2       6.000    2.667   3.000           -0.333      0.332
    303       O      2       6.000    2.640   3.019           -0.379      0.341
    304       O      2       6.000    2.677   2.995           -0.318      0.328
    305       O      2       6.000    2.647   3.020           -0.373      0.333
    306       O      2       6.000    2.694   2.971           -0.277      0.335
    307       O      2       6.000    2.677   2.995           -0.318      0.328
    308       O      2       6.000    2.673   3.001           -0.328      0.327
    309       Ce     1      12.000    6.729   5.948            0.781     -0.677
    310       Ce     1      12.000    6.728   5.951            0.777     -0.679
    311       Ce     1      12.000    6.661   6.003            0.658     -0.663
    312       Ce     1      12.000    6.729   5.929            0.800     -0.657
    313       O      2       6.000    2.704   2.957           -0.253      0.339
    314       O      2       6.000    2.754   2.921           -0.167      0.325
    315       O      2       6.000    2.675   2.996           -0.321      0.329
    316       O      2       6.000    2.673   2.995           -0.321      0.332
    317       O      2       6.000    2.649   3.011           -0.362      0.340
    318       O      2       6.000    2.673   2.998           -0.325      0.329
    319       O      2       6.000    2.755   2.917           -0.162      0.328
    320       O      2       6.000    2.751   2.923           -0.172      0.327
    321       Ce     1      12.000    6.727   5.945            0.782     -0.672
    322       Ce     1      12.000    6.657   6.000            0.657     -0.657
    323       Ce     1      12.000    6.642   6.023            0.620     -0.665

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.155914141621906

 --------  Informations at step =     7 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1559141416
  Internal Pressure [bar]    =      2556.4982803698
  Real energy change         =        -0.0006316456
  Predicted change in energy =        -0.0028927341
  Scaling factor             =         0.0000000000
  Step size                  =         0.0404189160
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              370.290

  Convergence check :
  Max. step size             =         0.0404189160
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0051412765
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0104687814
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0011661737
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      2555.4850303698
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4765.515240
 CELL| Vector a [angstrom]:      16.833     0.000     0.000   |a| =    16.832991
 CELL| Vector b [angstrom]:      -0.018    16.815     0.000   |b| =    16.815256
 CELL| Vector c [angstrom]:       0.023     0.026    16.836   |c| =    16.836285
 CELL| Angle (b,c), alpha [degree]:                                    89.912417
 CELL| Angle (a,c), beta  [degree]:                                    89.920405
 CELL| Angle (a,b), gamma [degree]:                                    90.061516
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1949861          cutoff [a.u.]          250.00
 count for grid        2:        1174045          cutoff [a.u.]           83.33
 count for grid        3:         898497          cutoff [a.u.]           27.78
 count for grid        4:         574420          cutoff [a.u.]            9.26
 total gridlevel count  :        4596823

 PW_GRID| Information for grid number                                         33
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2326E-02     Volume (a.u.^3)     32159.2913
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         34
 PW_GRID| Number of the reference grid                                        33
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1307E-01     Volume (a.u.^3)     32159.2913
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         35
 PW_GRID| Number of the reference grid                                        33
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7623E-01     Volume (a.u.^3)     32159.2913
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         36
 PW_GRID| Number of the reference grid                                        33
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3529         Volume (a.u.^3)     32159.2913
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         33
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         34
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         35
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         36
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   15.0     0.00006091     -7650.1352119453 -7.65E+03
     2 OT DIIS     0.80E-01   25.8     0.00003158     -7650.1392405485 -4.03E-03
     3 OT DIIS     0.80E-01   25.8     0.00002385     -7650.1410095699 -1.77E-03
     4 OT DIIS     0.80E-01   25.8     0.00002067     -7650.1428180336 -1.81E-03
     5 OT DIIS     0.80E-01   25.8     0.00001656     -7650.1462665063 -3.45E-03
     6 OT DIIS     0.80E-01   25.8     0.00001380     -7650.1490865868 -2.82E-03
     7 OT DIIS     0.80E-01   25.8     0.00001187     -7650.1512808954 -2.19E-03
     8 OT DIIS     0.80E-01   25.9     0.00001081     -7650.1528240875 -1.54E-03
     9 OT DIIS     0.80E-01   26.1     0.00001031     -7650.1537029599 -8.79E-04
    10 OT DIIS     0.80E-01   26.0     0.00000952     -7650.1552974544 -1.59E-03

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000004135
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4493.52054257766940
  Hartree energy:                                            6464.58203726711326
  Exchange-correlation energy:                              -1320.49058893507890

  Total energy:                                             -7650.15529745436470

  outer SCF iter =    1 RMS gradient =   0.95E-05 energy =      -7650.1552974544
  outer SCF loop converged in   1 iterations or   10 steps


  Integrated absolute spin density  :                             160.6823457126
  Ideal and single determinant S**2 :                    2.000000      67.704379

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_8.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_8.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.924975     5.054976     1.020049     0.870000
       2     O        2         3.128986     3.386613    -0.515599    -0.257626
       3     O        2         3.023580     3.481953    -0.505532    -0.458373
       4     O        2         3.122694     3.391676    -0.514370    -0.268982
       5     O        2         3.079121     3.446275    -0.525397    -0.367154
       6     O        2         3.026103     3.480215    -0.506318    -0.454112
       7     O        2         3.173789     3.354807    -0.528596    -0.181018
       8     O        2         3.077608     3.445129    -0.522737    -0.367522
       9     O        2         3.196944     3.336638    -0.533582    -0.139695
      10     Ce       1         5.841380     5.110110     1.048510     0.731270
      11     Ce       1         5.932708     5.046213     1.021079     0.886495
      12     Ce       1         5.837543     5.109353     1.053104     0.728190
      13     Ce       1         5.922225     5.053132     1.024643     0.869093
      14     O        2         3.089809     3.435580    -0.525389    -0.345772
      15     O        2         3.056360     3.462325    -0.518684    -0.405965
      16     O        2         3.072816     3.450089    -0.522905    -0.377274
      17     O        2         3.067403     3.451988    -0.519391    -0.384585
      18     O        2         2.996431     3.500670    -0.497101    -0.504239
      19     O        2         3.095785     3.428867    -0.524652    -0.333082
      20     O        2         3.038031     3.471335    -0.509366    -0.433304
      21     O        2         3.058544     3.456989    -0.515532    -0.398445
      22     Ce       1         5.935356     5.043550     1.021094     0.891806
      23     Ce       1         5.939938     5.043138     1.016924     0.896800
      24     Ce       1         5.925857     5.050021     1.024122     0.875836
      25     Ce       1         5.929291     5.050580     1.020129     0.878710
      26     O        2         3.186973     3.345246    -0.532218    -0.158273
      27     O        2         3.254604     3.273124    -0.527728    -0.018520
      28     O        2         3.069096     3.454644    -0.523740    -0.385548
      29     O        2         3.121550     3.396299    -0.517849    -0.274749
      30     O        2         3.158089     3.374320    -0.532409    -0.216231
      31     O        2         3.073828     3.447460    -0.521287    -0.373632
      32     O        2         3.200993     3.317956    -0.518949    -0.116962
      33     O        2         3.113303     3.400986    -0.514290    -0.287683
      34     Ce       1         5.846183     5.103140     1.050677     0.743043
      35     Ce       1         5.148970     5.782397     1.068633    -0.633427
      36     Ce       1         5.843848     5.111298     1.044854     0.732551
      37     Ce       1         5.841729     5.111511     1.046760     0.730218
      38     O        2         3.119328     3.399121    -0.518449    -0.279792
      39     O        2         3.143946     3.381058    -0.525004    -0.237111
      40     O        2         3.183925     3.345422    -0.529347    -0.161496
      41     O        2         3.157451     3.400152    -0.557603    -0.242700
      42     O        2         3.160640     3.369330    -0.529970    -0.208689
      43     O        2         3.106695     3.400746    -0.507441    -0.294051
      44     O        2         3.080803     3.442447    -0.523249    -0.361644
      45     O        2         3.073768     3.449693    -0.523461    -0.375925
      46     Ce       1         5.154871     5.775377     1.069752    -0.620505
      47     Ce       1         5.845523     5.093267     1.061210     0.752255
      48     Ce       1         5.993389     5.068575     0.938036     0.924814
      49     Ce       1         5.943848     5.042908     1.013244     0.900941
      50     O        2         3.009137     3.489679    -0.498817    -0.480542
      51     O        2         3.087487     3.437090    -0.524577    -0.349602
      52     O        2         3.054810     3.458446    -0.513256    -0.403636
      53     O        2         3.064722     3.455540    -0.520263    -0.390818
      54     O        2         3.060666     3.462888    -0.523553    -0.402222
      55     O        2         3.074276     3.448393    -0.522669    -0.374117
      56     O        2         3.158132     3.370179    -0.528311    -0.212047
      57     O        2         3.070146     3.452229    -0.522374    -0.382083
      58     Ce       1         5.846849     5.104067     1.049084     0.742782
      59     Ce       1         5.838225     5.103165     1.058610     0.735060
      60     Ce       1         5.844275     5.105294     1.050431     0.738981
      61     Ce       1         5.931025     5.046638     1.022337     0.884388
      62     O        2         3.136487     3.380447    -0.516934    -0.243960
      63     O        2         3.102482     3.458335    -0.560817    -0.355854
      64     O        2         3.186134     3.382000    -0.568134    -0.195866
      65     O        2         3.060165     3.486811    -0.546976    -0.426646
      66     O        2         3.216528     3.314694    -0.531222    -0.098166
      67     O        2         3.029113     3.474763    -0.503875    -0.445650
      68     O        2         3.171169     3.353051    -0.524220    -0.181882
      69     Ce       1         5.969459     5.090222     0.940318     0.879237
      70     Ce       1         5.978172     5.089698     0.932129     0.888474
      71     Ce       1         5.925268     5.039849     1.034882     0.885419
      72     Ce       1         5.865567     5.077628     1.056806     0.787939
      73     O        2         3.038368     3.472723    -0.511091    -0.434354
      74     O        2         3.113734     3.398732    -0.512466    -0.284998
      75     O        2         3.086847     3.436878    -0.523725    -0.350031
      76     O        2         3.130310     3.385138    -0.515449    -0.254828
      77     O        2         3.100086     3.415236    -0.515321    -0.315150
      78     O        2         3.080938     3.439910    -0.520848    -0.358972
      79     O        2         3.166980     3.362462    -0.529442    -0.195482
      80     O        2         3.186615     3.346411    -0.533027    -0.159796
      81     Ce       1         5.923086     5.051351     1.025563     0.871735
      82     Ce       1         5.174367     5.768181     1.057452    -0.593813
      83     Ce       1         5.929984     5.034989     1.035026     0.894995
      84     Ce       1         5.160213     5.779436     1.060352    -0.619223
      85     O        2         3.200282     3.331053    -0.531335    -0.130772
      86     O        2         2.988362     3.505896    -0.494258    -0.517533
      87     O        2         3.162423     3.363085    -0.525507    -0.200662
      88     O        2         3.153211     3.373568    -0.526779    -0.220356
      89     O        2         3.156097     3.376139    -0.532236    -0.220042
      90     O        2         3.185686     3.344613    -0.530300    -0.158927
      91     O        2         3.054707     3.462881    -0.517587    -0.408174
      92     O        2         3.089563     3.438688    -0.528250    -0.349125
      93     Ce       1         5.154907     5.782964     1.062129    -0.628057
      94     Ce       1         5.843353     5.108310     1.048337     0.735043
      95     Ce       1         5.833252     5.114112     1.052636     0.719141
      96     Ce       1         5.926060     5.054576     1.019364     0.871484
      97     O        2         3.097808     3.412111    -0.509919    -0.314303
      98     O        2         3.075617     3.447175    -0.522792    -0.371559
      99     O        2         3.118263     3.445167    -0.563430    -0.326905
     100     O        2         3.042714     3.468377    -0.511091    -0.425663
     101     O        2         3.058004     3.461623    -0.519627    -0.403620
     102     O        2         3.090968     3.433675    -0.524643    -0.342707
     103     O        2         3.083995     3.443610    -0.527606    -0.359615
     104     O        2         3.050293     3.456560    -0.506853    -0.406267
     105     Ce       1         5.862549     5.080485     1.056966     0.782064
     106     Ce       1         5.847976     5.100799     1.051225     0.747177
     107     Ce       1         5.845969     5.107393     1.046638     0.738576
     108     Ce       1         5.924199     5.052312     1.023489     0.871888
     109     O        2         3.173037     3.352652    -0.525689    -0.179615
     110     O        2         3.032281     3.475023    -0.507303    -0.442742
     111     O        2         3.110415     3.403740    -0.514154    -0.293325
     112     O        2         3.048585     3.464004    -0.512588    -0.415419
     113     O        2         3.071799     3.453127    -0.524926    -0.381329
     114     O        2         3.171436     3.357651    -0.529087    -0.186216
     115     O        2         3.077300     3.445891    -0.523191    -0.368591
     116     O        2         3.147221     3.381517    -0.528739    -0.234296
     117     Ce       1         5.929609     5.047250     1.023142     0.882359
     118     Ce       1         5.934972     5.044398     1.020630     0.890574
     119     Ce       1         5.843293     5.105227     1.051480     0.738066
     120     Ce       1         5.840460     5.110452     1.049088     0.730009
     121     O        2         3.030421     3.478105    -0.508526    -0.447685
     122     O        2         3.032288     3.478476    -0.510764    -0.446188
     123     O        2         3.082038     3.444624    -0.526662    -0.362587
     124     O        2         3.078231     3.444291    -0.522522    -0.366060
     125     O        2         3.075026     3.445624    -0.520650    -0.370598
     126     O        2         3.060384     3.460661    -0.521045    -0.400277
     127     O        2         3.075341     3.449056    -0.524397    -0.373716
     128     O        2         3.032521     3.477067    -0.509589    -0.444546
     129     Ce       1         5.851175     5.102714     1.046111     0.748461
     130     Ce       1         5.854912     5.097912     1.047176     0.756999
     131     Ce       1         5.856035     5.097583     1.046382     0.758453
     132     Ce       1         5.922787     5.051898     1.025316     0.870889
     133     O        2         3.068926     3.455996    -0.524923    -0.387070
     134     O        2         3.081027     3.446258    -0.527285    -0.365230
     135     O        2         3.055172     3.464691    -0.519863    -0.409519
     136     O        2         3.038219     3.470244    -0.508463    -0.432026
     137     O        2         3.058664     3.456481    -0.515145    -0.397816
     138     O        2         3.015003     3.489304    -0.504307    -0.474300
     139     O        2         3.049215     3.464020    -0.513236    -0.414805
     140     O        2         3.033668     3.475338    -0.509006    -0.441670
     141     Ce       1         5.854016     5.104697     1.041288     0.749319
     142     Ce       1         5.930750     5.047029     1.022220     0.883721
     143     Ce       1         5.934921     5.046005     1.019074     0.888915
     144     Ce       1         5.846628     5.093203     1.060169     0.753425
     145     O        2         3.169218     3.360264    -0.529481    -0.191046
     146     O        2         3.183144     3.346298    -0.529443    -0.163154
     147     O        2         2.992946     3.502407    -0.495353    -0.509460
     148     O        2         3.022098     3.483323    -0.505421    -0.461225
     149     O        2         3.026964     3.477936    -0.504900    -0.450972
     150     O        2         3.040212     3.472428    -0.512640    -0.432216
     151     O        2         3.183830     3.339030    -0.522860    -0.155200
     152     O        2         3.146499     3.378422    -0.524921    -0.231923
     153     Ce       1         5.938703     5.045134     1.016162     0.893569
     154     Ce       1         5.930081     5.048070     1.021849     0.882010
     155     Ce       1         5.847668     5.098117     1.054214     0.749551
     156     Ce       1         5.928312     5.050823     1.020864     0.877489
     157     O        2         3.042304     3.467988    -0.510291    -0.425684
     158     O        2         3.155079     3.370913    -0.525991    -0.215834
     159     O        2         3.087089     3.438800    -0.525889    -0.351711
     160     O        2         3.147543     3.375320    -0.522863    -0.227777
     161     O        2         3.108321     3.407031    -0.515352    -0.298710
     162     O        2         3.070771     3.452646    -0.523417    -0.381875
     163     O        2         3.179834     3.349356    -0.529190    -0.169522
     164     O        2         3.056301     3.461552    -0.517853    -0.405251
     165     Ce       1         5.848072     5.102529     1.049399     0.745542
     166     Ce       1         5.165906     5.774098     1.059997    -0.608192
     167     Ce       1         5.839810     5.114930     1.045259     0.724880
     168     Ce       1         5.927366     5.053082     1.019552     0.874284
     169     O        2         3.139562     3.384569    -0.524131    -0.245007
     170     O        2         3.101942     3.458948    -0.560890    -0.357006
     171     O        2         3.062335     3.459534    -0.521868    -0.397199
     172     O        2         3.088153     3.438432    -0.526584    -0.350279
     173     O        2         3.039580     3.478367    -0.517947    -0.438787
     174     O        2         3.058731     3.454451    -0.513182    -0.395721
     175     O        2         3.084786     3.437238    -0.522024    -0.352452
     176     O        2         3.036518     3.466287    -0.502805    -0.429769
     177     Ce       1         5.855616     5.102402     1.041982     0.753213
     178     Ce       1         5.862411     5.076946     1.060643     0.785465
     179     Ce       1         5.843247     5.107737     1.049016     0.735510
     180     Ce       1         5.968307     5.098053     0.933641     0.870254
     181     O        2         3.096901     3.410930    -0.507831    -0.314029
     182     O        2         3.168080     3.358283    -0.526363    -0.190203
     183     O        2         3.065190     3.450698    -0.515888    -0.385508
     184     O        2         3.108214     3.403595    -0.511809    -0.295381
     185     O        2         3.174151     3.354680    -0.528831    -0.180528
     186     O        2         3.082996     3.442974    -0.525970    -0.359979
     187     O        2         3.165824     3.361802    -0.527626    -0.195978
     188     O        2         3.035092     3.472353    -0.507445    -0.437261
     189     Ce       1         5.933997     5.043642     1.022361     0.890354
     190     Ce       1         5.173305     5.767042     1.059653    -0.593737
     191     Ce       1         5.838577     5.112495     1.048927     0.726082
     192     Ce       1         5.915249     5.055236     1.029516     0.860013
     193     O        2         3.192613     3.328211    -0.520824    -0.135599
     194     O        2         3.175166     3.354357    -0.529523    -0.179191
     195     O        2         3.161681     3.367389    -0.529070    -0.205707
     196     O        2         3.081277     3.442583    -0.523860    -0.361306
     197     O        2         3.058905     3.456244    -0.515149    -0.397339
     198     O        2         3.165283     3.361157    -0.526440    -0.195874
     199     O        2         3.149617     3.376476    -0.526094    -0.226859
     200     O        2         3.249860     3.280529    -0.530389    -0.030669
     201     Ce       1         5.856551     5.093875     1.049573     0.762676
     202     Ce       1         5.861692     5.091441     1.046867     0.770250
     203     Ce       1         5.841422     5.108751     1.049828     0.732671
     204     Ce       1         5.860226     5.082021     1.057753     0.778206
     205     O        2         3.088992     3.437585    -0.526577    -0.348592
     206     O        2         3.075336     3.447235    -0.522570    -0.371899
     207     O        2         3.161195     3.363973    -0.525168    -0.202778
     208     O        2         3.177137     3.352820    -0.529957    -0.175683
     209     O        2         3.166793     3.363186    -0.529979    -0.196394
     210     O        2         3.184950     3.348456    -0.533406    -0.163506
     211     O        2         3.084873     3.440576    -0.525449    -0.355702
     212     O        2         3.043264     3.462414    -0.505678    -0.419150
     213     Ce       1         5.161663     5.773285     1.065052    -0.611622
     214     Ce       1         5.843917     5.104655     1.051428     0.739263
     215     Ce       1         5.833887     5.107096     1.059017     0.726792
     216     Ce       1         5.929379     5.045402     1.025219     0.883977
     217     O        2         3.069487     3.451614    -0.521101    -0.382127
     218     O        2         3.070206     3.450827    -0.521034    -0.380621
     219     O        2         3.068527     3.451348    -0.519875    -0.382821
     220     O        2         3.068343     3.454369    -0.522712    -0.386026
     221     O        2         3.015991     3.486256    -0.502247    -0.470265
     222     O        2         3.054892     3.461235    -0.516126    -0.406343
     223     O        2         3.041167     3.467086    -0.508253    -0.425919
     224     O        2         3.074910     3.447743    -0.522654    -0.372833
     225     Ce       1         5.932255     5.043228     1.024517     0.889026
     226     Ce       1         5.852679     5.107091     1.040231     0.745588
     227     Ce       1         5.847675     5.106922     1.045403     0.740752
     228     Ce       1         5.859645     5.094228     1.046127     0.765417
     229     O        2         3.027796     3.482156    -0.509952    -0.454361
     230     O        2         3.042627     3.468113    -0.510740    -0.425486
     231     O        2         3.052731     3.466263    -0.518993    -0.413532
     232     O        2         3.051393     3.467283    -0.518676    -0.415890
     233     O        2         3.043792     3.466914    -0.510706    -0.423121
     234     O        2         3.017028     3.484758    -0.501786    -0.467729
     235     O        2         3.025163     3.482094    -0.507256    -0.456931
     236     O        2         3.060259     3.461423    -0.521682    -0.401165
     237     Ce       1         5.853736     5.102612     1.043652     0.751124
     238     Ce       1         5.942695     5.040184     1.017121     0.902511
     239     Ce       1         5.853537     5.109528     1.036935     0.744009
     240     Ce       1         5.924639     5.052266     1.023095     0.872373
     241     O        2         3.035203     3.477121    -0.512324    -0.441917
     242     O        2         3.071097     3.449429    -0.520526    -0.378332
     243     O        2         3.158872     3.371721    -0.530593    -0.212850
     244     O        2         3.178345     3.354418    -0.532763    -0.176073
     245     O        2         3.124079     3.391172    -0.515251    -0.267092
     246     O        2         3.134684     3.381560    -0.516244    -0.246876
     247     O        2         3.075863     3.446608    -0.522471    -0.370746
     248     O        2         3.054047     3.460105    -0.514152    -0.406059
     249     Ce       1         5.165279     5.775674     1.059047    -0.610395
     250     Ce       1         5.928791     5.044911     1.026298     0.883880
     251     Ce       1         5.847474     5.106821     1.045705     0.740653
     252     Ce       1         5.935949     5.047315     1.016735     0.888634
     253     O        2         3.078710     3.445545    -0.524255    -0.366836
     254     O        2         3.065233     3.456026    -0.521259    -0.390793
     255     O        2         3.035913     3.474180    -0.510094    -0.438267
     256     O        2         3.081573     3.443103    -0.524676    -0.361530
     257     O        2         3.191583     3.337765    -0.529348    -0.146181
     258     O        2         3.035984     3.471890    -0.507875    -0.435906
     259     O        2         3.020754     3.484732    -0.505487    -0.463978
     260     O        2         3.067047     3.452916    -0.519963    -0.385870
     261     Ce       1         5.846466     5.101454     1.052081     0.745012
     262     Ce       1         5.851137     5.102565     1.046298     0.748572
     263     Ce       1         5.933944     5.044947     1.021109     0.888997
     264     Ce       1         5.938011     5.042356     1.019633     0.895654
     265     O        2         3.043387     3.467909    -0.511296    -0.424521
     266     O        2         3.078706     3.445983    -0.524688    -0.367277
     267     O        2         3.032657     3.475351    -0.508008    -0.442694
     268     O        2         3.155442     3.368858    -0.524300    -0.213417
     269     O        2         3.095600     3.430529    -0.526129    -0.334929
     270     O        2         3.047304     3.468101    -0.515404    -0.420797
     271     O        2         3.040063     3.470915    -0.510978    -0.430853
     272     O        2         3.069520     3.453449    -0.522969    -0.383929
     273     Ce       1         5.846528     5.109366     1.044106     0.737162
     274     Ce       1         5.850067     5.102189     1.047744     0.747877
     275     Ce       1         5.928954     5.047700     1.023345     0.881254
     276     Ce       1         5.931592     5.047944     1.020465     0.883648
     277     O        2         3.034528     3.475412    -0.509940    -0.440884
     278     O        2         3.017717     3.489155    -0.506872    -0.471438
     279     O        2         3.073096     3.449030    -0.522126    -0.375934
     280     O        2         3.066253     3.451812    -0.518065    -0.385559
     281     O        2         3.095546     3.437353    -0.532899    -0.341807
     282     O        2         3.063078     3.457167    -0.520245    -0.394089
     283     O        2         3.072697     3.451831    -0.524528    -0.379135
     284     O        2         3.026425     3.480810    -0.507235    -0.454386
     285     Ce       1         5.845469     5.095751     1.058780     0.749718
     286     Ce       1         5.845305     5.102938     1.051757     0.742367
     287     Ce       1         5.853514     5.102080     1.044406     0.751435
     288     Ce       1         5.931423     5.050886     1.017691     0.880538
     289     O        2         3.024245     3.481917    -0.506162    -0.457672
     290     O        2         3.080458     3.442616    -0.523074    -0.362159
     291     O        2         3.150226     3.375858    -0.526084    -0.225632
     292     O        2         3.030407     3.476316    -0.506723    -0.445909
     293     O        2         3.082754     3.443018    -0.525772    -0.360264
     294     O        2         3.070173     3.453159    -0.523332    -0.382986
     295     O        2         3.050156     3.466053    -0.516209    -0.415897
     296     O        2         3.033211     3.479058    -0.512269    -0.445847
     297     Ce       1         5.856714     5.098567     1.044719     0.758148
     298     Ce       1         5.851188     5.100159     1.048653     0.751029
     299     Ce       1         5.853820     5.101475     1.044704     0.752345
     300     Ce       1         5.930300     5.052374     1.017327     0.877926
     301     O        2         3.031600     3.480009    -0.511609    -0.448409
     302     O        2         3.067501     3.451454    -0.518955    -0.383953
     303     O        2         3.034613     3.472615    -0.507229    -0.438002
     304     O        2         3.077467     3.446416    -0.523883    -0.368948
     305     O        2         3.035924     3.475350    -0.511274    -0.439426
     306     O        2         3.095078     3.419716    -0.514793    -0.324638
     307     O        2         3.082484     3.443825    -0.526309    -0.361341
     308     O        2         3.073956     3.451238    -0.525194    -0.377283
     309     Ce       1         5.930017     5.048316     1.021668     0.881701
     310     Ce       1         5.934948     5.042338     1.022714     0.892609
     311     Ce       1         5.856599     5.097194     1.046206     0.759405
     312     Ce       1         5.925667     5.045939     1.028394     0.879728
     313     O        2         3.115807     3.399645    -0.515452    -0.283839
     314     O        2         3.175259     3.356267    -0.531527    -0.181008
     315     O        2         3.080038     3.445212    -0.525250    -0.365175
     316     O        2         3.073066     3.447723    -0.520788    -0.374657
     317     O        2         3.048557     3.461948    -0.510506    -0.413391
     318     O        2         3.067791     3.453775    -0.521566    -0.385984
     319     O        2         3.167511     3.359825    -0.527336    -0.192314
     320     O        2         3.169691     3.361337    -0.531027    -0.191646
     321     Ce       1         5.928323     5.044833     1.026844     0.883490
     322     Ce       1         5.846932     5.103935     1.049133     0.742998
     323     Ce       1         5.840444     5.112583     1.046973     0.727862
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.729   5.947            0.782     -0.676
      2       O      2       6.000    2.720   2.941           -0.221      0.339
      3       O      2       6.000    2.633   3.028           -0.395      0.339
      4       O      2       6.000    2.715   2.946           -0.231      0.339
      5       O      2       6.000    2.678   2.995           -0.318      0.327
      6       O      2       6.000    2.635   3.026           -0.391      0.339
      7       O      2       6.000    2.757   2.914           -0.157      0.329
      8       O      2       6.000    2.677   2.994           -0.318      0.329
      9       O      2       6.000    2.779   2.900           -0.121      0.321
     10       Ce     1      12.000    6.653   6.008            0.644     -0.661
     11       Ce     1      12.000    6.735   5.939            0.796     -0.674
     12       Ce     1      12.000    6.653   5.999            0.654     -0.651
     13       Ce     1      12.000    6.725   5.950            0.775     -0.675
     14       O      2       6.000    2.686   2.985           -0.299      0.330
     15       O      2       6.000    2.658   3.009           -0.351      0.332
     16       O      2       6.000    2.673   2.999           -0.326      0.328
     17       O      2       6.000    2.669   3.000           -0.331      0.330
     18       O      2       6.000    2.612   3.046           -0.434      0.343
     19       O      2       6.000    2.689   2.977           -0.288      0.334
     20       O      2       6.000    2.643   3.017           -0.374      0.339
     21       O      2       6.000    2.659   3.004           -0.345      0.337
     22       Ce     1      12.000    6.731   5.948            0.783     -0.679
     23       Ce     1      12.000    6.733   5.949            0.785     -0.682
     24       Ce     1      12.000    6.725   5.945            0.780     -0.670
     25       Ce     1      12.000    6.729   5.945            0.783     -0.674
     26       O      2       6.000    2.767   2.904           -0.138      0.329
     27       O      2       6.000    2.828   2.846           -0.018      0.326
     28       O      2       6.000    2.669   3.002           -0.333      0.329
     29       O      2       6.000    2.715   2.953           -0.238      0.331
     30       O      2       6.000    2.744   2.931           -0.187      0.326
     31       O      2       6.000    2.673   2.996           -0.323      0.331
     32       O      2       6.000    2.783   2.883           -0.100      0.334
     33       O      2       6.000    2.708   2.955           -0.246      0.337
     34       Ce     1      12.000    6.651   6.008            0.643     -0.659
     35       Ce     1      12.000    5.983   6.661           -0.678     -0.644
     36       Ce     1      12.000    6.651   6.010            0.640     -0.661
     37       Ce     1      12.000    6.652   6.004            0.648     -0.656
     38       O      2       6.000    2.707   2.950           -0.242      0.343
     39       O      2       6.000    2.731   2.937           -0.205      0.332
     40       O      2       6.000    2.767   2.908           -0.141      0.325
     41       O      2       6.000    2.748   2.960           -0.211      0.292
     42       O      2       6.000    2.746   2.925           -0.180      0.329
     43       O      2       6.000    2.702   2.954           -0.252      0.344
     44       O      2       6.000    2.677   2.990           -0.314      0.333
     45       O      2       6.000    2.673   2.998           -0.325      0.328
     46       Ce     1      12.000    5.985   6.659           -0.674     -0.643
     47       Ce     1      12.000    6.655   5.982            0.672     -0.637
     48       Ce     1      12.000    6.730   5.868            0.862     -0.599
     49       Ce     1      12.000    6.735   5.948            0.787     -0.683
     50       O      2       6.000    2.620   3.034           -0.414      0.346
     51       O      2       6.000    2.685   2.987           -0.302      0.329
     52       O      2       6.000    2.658   3.005           -0.347      0.337
     53       O      2       6.000    2.665   3.002           -0.337      0.332
     54       O      2       6.000    2.661   3.008           -0.347      0.330
     55       O      2       6.000    2.673   2.997           -0.324      0.330
     56       O      2       6.000    2.743   2.928           -0.185      0.330
     57       O      2       6.000    2.671   3.001           -0.330      0.327
     58       Ce     1      12.000    6.653   6.006            0.647     -0.659
     59       Ce     1      12.000    6.655   5.994            0.660     -0.649
     60       Ce     1      12.000    6.652   5.999            0.653     -0.651
     61       Ce     1      12.000    6.734   5.935            0.799     -0.670
     62       O      2       6.000    2.728   2.937           -0.209      0.336
     63       O      2       6.000    2.698   3.007           -0.309      0.295
     64       O      2       6.000    2.769   2.940           -0.171      0.292
     65       O      2       6.000    2.664   3.033           -0.370      0.303
     66       O      2       6.000    2.793   2.879           -0.086      0.328
     67       O      2       6.000    2.637   3.020           -0.383      0.343
     68       O      2       6.000    2.753   2.911           -0.158      0.335
     69       Ce     1      12.000    6.704   5.900            0.804     -0.604
     70       Ce     1      12.000    6.706   5.914            0.792     -0.620
     71       Ce     1      12.000    6.727   5.930            0.797     -0.657
     72       Ce     1      12.000    6.664   5.976            0.688     -0.640
     73       O      2       6.000    2.644   3.019           -0.375      0.337
     74       O      2       6.000    2.709   2.955           -0.245      0.336
     75       O      2       6.000    2.684   2.987           -0.302      0.329
     76       O      2       6.000    2.724   2.942           -0.218      0.334
     77       O      2       6.000    2.697   2.968           -0.271      0.335
     78       O      2       6.000    2.679   2.989           -0.310      0.332
     79       O      2       6.000    2.753   2.923           -0.170      0.324
     80       O      2       6.000    2.766   2.907           -0.140      0.327
     81       Ce     1      12.000    6.731   5.939            0.793     -0.670
     82       Ce     1      12.000    6.005   6.661           -0.656     -0.666
     83       Ce     1      12.000    6.728   5.925            0.803     -0.653
     84       Ce     1      12.000    5.990   6.664           -0.674     -0.654
     85       O      2       6.000    2.778   2.892           -0.115      0.330
     86       O      2       6.000    2.604   3.051           -0.447      0.345
     87       O      2       6.000    2.749   2.923           -0.174      0.328
     88       O      2       6.000    2.740   2.931           -0.192      0.329
     89       O      2       6.000    2.742   2.933           -0.191      0.325
     90       O      2       6.000    2.768   2.907           -0.139      0.325
     91       O      2       6.000    2.659   3.011           -0.352      0.330
     92       O      2       6.000    2.686   2.988           -0.301      0.326
     93       Ce     1      12.000    5.991   6.664           -0.673     -0.655
     94       Ce     1      12.000    6.648   6.013            0.636     -0.661
     95       Ce     1      12.000    6.649   6.002            0.646     -0.651
     96       Ce     1      12.000    6.722   5.953            0.769     -0.675
     97       O      2       6.000    2.693   2.962           -0.269      0.345
     98       O      2       6.000    2.676   2.996           -0.320      0.327
     99       O      2       6.000    2.712   2.996           -0.284      0.292
    100       O      2       6.000    2.647   3.014           -0.367      0.339
    101       O      2       6.000    2.659   3.007           -0.348      0.334
    102       O      2       6.000    2.685   2.982           -0.297      0.334
    103       O      2       6.000    2.682   2.993           -0.311      0.324
    104       O      2       6.000    2.653   3.002           -0.349      0.344
    105       Ce     1      12.000    6.660   5.978            0.682     -0.638
    106       Ce     1      12.000    6.654   6.002            0.651     -0.656
    107       Ce     1      12.000    6.651   6.007            0.644     -0.658
    108       Ce     1      12.000    6.729   5.938            0.792     -0.667
    109       O      2       6.000    2.756   2.911           -0.155      0.333
    110       O      2       6.000    2.638   3.021           -0.382      0.341
    111       O      2       6.000    2.706   2.959           -0.252      0.335
    112       O      2       6.000    2.654   3.011           -0.357      0.336
    113       O      2       6.000    2.671   3.001           -0.330      0.327
    114       O      2       6.000    2.756   2.919           -0.163      0.324
    115       O      2       6.000    2.675   2.994           -0.319      0.331
    116       O      2       6.000    2.734   2.938           -0.203      0.328
    117       Ce     1      12.000    6.729   5.941            0.787     -0.670
    118       Ce     1      12.000    6.734   5.941            0.794     -0.675
    119       Ce     1      12.000    6.649   6.008            0.641     -0.657
    120       Ce     1      12.000    6.654   6.001            0.653     -0.654
    121       O      2       6.000    2.637   3.023           -0.386      0.340
    122       O      2       6.000    2.640   3.025           -0.385      0.334
    123       O      2       6.000    2.680   2.994           -0.314      0.326
    124       O      2       6.000    2.675   2.992           -0.317      0.333
    125       O      2       6.000    2.673   2.993           -0.320      0.334
    126       O      2       6.000    2.661   3.008           -0.347      0.331
    127       O      2       6.000    2.674   2.998           -0.324      0.328
    128       O      2       6.000    2.640   3.023           -0.383      0.337
    129       Ce     1      12.000    6.649   6.014            0.635     -0.663
    130       Ce     1      12.000    6.654   6.006            0.649     -0.660
    131       Ce     1      12.000    6.657   6.000            0.657     -0.657
    132       Ce     1      12.000    6.724   5.946            0.778     -0.670
    133       O      2       6.000    2.670   3.005           -0.335      0.325
    134       O      2       6.000    2.679   2.995           -0.316      0.326
    135       O      2       6.000    2.658   3.012           -0.355      0.330
    136       O      2       6.000    2.644   3.016           -0.372      0.340
    137       O      2       6.000    2.660   3.003           -0.344      0.337
    138       O      2       6.000    2.627   3.035           -0.409      0.338
    139       O      2       6.000    2.654   3.011           -0.357      0.335
    140       O      2       6.000    2.640   3.021           -0.381      0.338
    141       Ce     1      12.000    6.647   6.015            0.632     -0.662
    142       Ce     1      12.000    6.728   5.944            0.784     -0.673
    143       Ce     1      12.000    6.730   5.952            0.777     -0.682
    144       Ce     1      12.000    6.653   5.983            0.670     -0.636
    145       O      2       6.000    2.752   2.918           -0.166      0.330
    146       O      2       6.000    2.766   2.907           -0.142      0.327
    147       O      2       6.000    2.609   3.048           -0.439      0.344
    148       O      2       6.000    2.633   3.030           -0.397      0.337
    149       O      2       6.000    2.635   3.023           -0.388      0.342
    150       O      2       6.000    2.647   3.019           -0.372      0.334
    151       O      2       6.000    2.765   2.899           -0.135      0.336
    152       O      2       6.000    2.735   2.936           -0.200      0.329
    153       Ce     1      12.000    6.731   5.954            0.776     -0.685
    154       Ce     1      12.000    6.732   5.942            0.790     -0.675
    155       Ce     1      12.000    6.649   5.999            0.650     -0.648
    156       Ce     1      12.000    6.728   5.947            0.781     -0.675
    157       O      2       6.000    2.647   3.013           -0.367      0.340
    158       O      2       6.000    2.743   2.930           -0.188      0.327
    159       O      2       6.000    2.682   2.987           -0.304      0.331
    160       O      2       6.000    2.736   2.934           -0.197      0.330
    161       O      2       6.000    2.703   2.960           -0.257      0.337
    162       O      2       6.000    2.670   3.001           -0.331      0.329
    163       O      2       6.000    2.762   2.909           -0.147      0.330
    164       O      2       6.000    2.659   3.010           -0.350      0.331
    165       Ce     1      12.000    6.653   6.007            0.646     -0.661
    166       Ce     1      12.000    6.003   6.660           -0.656     -0.663
    167       Ce     1      12.000    6.647   6.014            0.633     -0.661
    168       Ce     1      12.000    6.727   5.946            0.781     -0.673
    169       O      2       6.000    2.727   2.938           -0.211      0.334
    170       O      2       6.000    2.698   3.008           -0.310      0.294
    171       O      2       6.000    2.665   3.009           -0.344      0.327
    172       O      2       6.000    2.683   2.987           -0.304      0.331
    173       O      2       6.000    2.645   3.024           -0.379      0.331
    174       O      2       6.000    2.660   3.001           -0.341      0.340
    175       O      2       6.000    2.680   2.986           -0.306      0.334
    176       O      2       6.000    2.641   3.010           -0.369      0.349
    177       Ce     1      12.000    6.652   6.014            0.638     -0.667
    178       Ce     1      12.000    6.668   5.967            0.701     -0.634
    179       Ce     1      12.000    6.650   6.007            0.644     -0.657
    180       Ce     1      12.000    6.703   5.915            0.788     -0.618
    181       O      2       6.000    2.692   2.960           -0.268      0.349
    182       O      2       6.000    2.753   2.918           -0.165      0.329
    183       O      2       6.000    2.665   2.997           -0.332      0.338
    184       O      2       6.000    2.704   2.957           -0.253      0.339
    185       O      2       6.000    2.757   2.914           -0.157      0.329
    186       O      2       6.000    2.682   2.993           -0.311      0.326
    187       O      2       6.000    2.752   2.921           -0.169      0.327
    188       O      2       6.000    2.644   3.019           -0.375      0.338
    189       Ce     1      12.000    6.733   5.938            0.795     -0.672
    190       Ce     1      12.000    6.007   6.658           -0.651     -0.665
    191       Ce     1      12.000    6.646   6.005            0.641     -0.652
    192       Ce     1      12.000    6.730   5.935            0.794     -0.665
    193       O      2       6.000    2.777   2.892           -0.115      0.331
    194       O      2       6.000    2.759   2.915           -0.156      0.327
    195       O      2       6.000    2.748   2.926           -0.178      0.326
    196       O      2       6.000    2.678   2.990           -0.312      0.332
    197       O      2       6.000    2.660   3.002           -0.342      0.339
    198       O      2       6.000    2.751   2.921           -0.170      0.328
    199       O      2       6.000    2.737   2.934           -0.197      0.329
    200       O      2       6.000    2.823   2.851           -0.028      0.327
    201       Ce     1      12.000    6.663   5.992            0.670     -0.655
    202       Ce     1      12.000    6.669   5.992            0.677     -0.661
    203       Ce     1      12.000    6.655   5.998            0.657     -0.653
    204       Ce     1      12.000    6.670   5.966            0.704     -0.636
    205       O      2       6.000    2.684   2.985           -0.301      0.332
    206       O      2       6.000    2.674   2.995           -0.322      0.331
    207       O      2       6.000    2.747   2.923           -0.176      0.330
    208       O      2       6.000    2.759   2.912           -0.153      0.329
    209       O      2       6.000    2.750   2.920           -0.170      0.329
    210       O      2       6.000    2.766   2.909           -0.142      0.325
    211       O      2       6.000    2.682   2.989           -0.307      0.329
    212       O      2       6.000    2.647   3.007           -0.361      0.346
    213       Ce     1      12.000    5.994   6.659           -0.664     -0.653
    214       Ce     1      12.000    6.652   6.008            0.643     -0.660
    215       Ce     1      12.000    6.654   5.992            0.662     -0.646
    216       Ce     1      12.000    6.734   5.929            0.805     -0.664
    217       O      2       6.000    2.669   3.000           -0.331      0.331
    218       O      2       6.000    2.670   2.999           -0.330      0.331
    219       O      2       6.000    2.668   2.999           -0.331      0.333
    220       O      2       6.000    2.668   3.003           -0.335      0.329
    221       O      2       6.000    2.625   3.031           -0.405      0.344
    222       O      2       6.000    2.657   3.008           -0.351      0.335
    223       O      2       6.000    2.646   3.013           -0.367      0.341
    224       O      2       6.000    2.673   2.996           -0.323      0.331
    225       Ce     1      12.000    6.734   5.937            0.797     -0.671
    226       Ce     1      12.000    6.648   6.020            0.629     -0.668
    227       Ce     1      12.000    6.650   6.011            0.639     -0.662
    228       Ce     1      12.000    6.663   5.992            0.671     -0.655
    229       O      2       6.000    2.635   3.028           -0.393      0.337
    230       O      2       6.000    2.647   3.014           -0.367      0.340
    231       O      2       6.000    2.656   3.014           -0.358      0.330
    232       O      2       6.000    2.655   3.015           -0.361      0.330
    233       O      2       6.000    2.648   3.013           -0.365      0.339
    234       O      2       6.000    2.627   3.030           -0.403      0.343
    235       O      2       6.000    2.634   3.028           -0.394      0.338
    236       O      2       6.000    2.663   3.011           -0.348      0.326
    237       Ce     1      12.000    6.651   6.016            0.634     -0.667
    238       Ce     1      12.000    6.735   5.943            0.792     -0.678
    239       Ce     1      12.000    6.647   6.025            0.622     -0.672
    240       Ce     1      12.000    6.726   5.947            0.779     -0.673
    241       O      2       6.000    2.642   3.023           -0.382      0.335
    242       O      2       6.000    2.669   2.997           -0.327      0.334
    243       O      2       6.000    2.746   2.931           -0.185      0.323
    244       O      2       6.000    2.761   2.914           -0.153      0.325
    245       O      2       6.000    2.717   2.946           -0.229      0.337
    246       O      2       6.000    2.726   2.938           -0.212      0.335
    247       O      2       6.000    2.674   2.994           -0.321      0.332
    248       O      2       6.000    2.656   3.006           -0.350      0.337
    249       Ce     1      12.000    6.002   6.660           -0.658     -0.663
    250       Ce     1      12.000    6.731   5.940            0.790     -0.671
    251       Ce     1      12.000    6.649   6.012            0.637     -0.661
    252       Ce     1      12.000    6.730   5.952            0.778     -0.681
    253       O      2       6.000    2.677   2.994           -0.317      0.330
    254       O      2       6.000    2.667   3.005           -0.338      0.329
    255       O      2       6.000    2.642   3.020           -0.378      0.338
    256       O      2       6.000    2.678   2.990           -0.313      0.332
    257       O      2       6.000    2.772   2.899           -0.128      0.329
    258       O      2       6.000    2.641   3.018           -0.376      0.341
    259       O      2       6.000    2.631   3.031           -0.400      0.338
    260       O      2       6.000    2.667   3.001           -0.334      0.331
    261       Ce     1      12.000    6.653   5.998            0.655     -0.651
    262       Ce     1      12.000    6.656   6.009            0.648     -0.665
    263       Ce     1      12.000    6.728   5.947            0.781     -0.675
    264       Ce     1      12.000    6.730   5.943            0.787     -0.673
    265       O      2       6.000    2.648   3.014           -0.366      0.338
    266       O      2       6.000    2.676   2.995           -0.319      0.330
    267       O      2       6.000    2.640   3.022           -0.382      0.338
    268       O      2       6.000    2.742   2.927           -0.185      0.331
    269       O      2       6.000    2.689   2.978           -0.289      0.333
    270       O      2       6.000    2.651   3.014           -0.363      0.335
    271       O      2       6.000    2.646   3.017           -0.371      0.337
    272       O      2       6.000    2.669   3.002           -0.333      0.329
    273       Ce     1      12.000    6.648   6.012            0.636     -0.660
    274       Ce     1      12.000    6.653   6.005            0.648     -0.658
    275       Ce     1      12.000    6.730   5.944            0.786     -0.674
    276       Ce     1      12.000    6.725   5.947            0.779     -0.672
    277       O      2       6.000    2.641   3.021           -0.381      0.338
    278       O      2       6.000    2.628   3.035           -0.407      0.337
    279       O      2       6.000    2.673   2.997           -0.324      0.330
    280       O      2       6.000    2.666   3.000           -0.334      0.334
    281       O      2       6.000    2.690   2.985           -0.296      0.325
    282       O      2       6.000    2.665   3.005           -0.340      0.330
    283       O      2       6.000    2.671   3.000           -0.329      0.330
    284       O      2       6.000    2.636   3.027           -0.391      0.337
    285       Ce     1      12.000    6.650   5.996            0.654     -0.645
    286       Ce     1      12.000    6.651   6.006            0.645     -0.658
    287       Ce     1      12.000    6.650   6.009            0.640     -0.659
    288       Ce     1      12.000    6.729   5.950            0.779     -0.679
    289       O      2       6.000    2.633   3.028           -0.395      0.338
    290       O      2       6.000    2.678   2.991           -0.313      0.332
    291       O      2       6.000    2.738   2.934           -0.195      0.328
    292       O      2       6.000    2.637   3.022           -0.385      0.341
    293       O      2       6.000    2.679   2.991           -0.311      0.330
    294       O      2       6.000    2.669   3.001           -0.332      0.330
    295       O      2       6.000    2.654   3.012           -0.359      0.334
    296       O      2       6.000    2.640   3.027           -0.386      0.333
    297       Ce     1      12.000    6.667   5.993            0.674     -0.660
    298       Ce     1      12.000    6.655   6.012            0.643     -0.667
    299       Ce     1      12.000    6.657   6.003            0.654     -0.661
    300       Ce     1      12.000    6.728   5.951            0.777     -0.678
    301       O      2       6.000    2.639   3.026           -0.387      0.336
    302       O      2       6.000    2.668   2.999           -0.331      0.333
    303       O      2       6.000    2.641   3.018           -0.377      0.341
    304       O      2       6.000    2.676   2.995           -0.319      0.329
    305       O      2       6.000    2.644   3.023           -0.379      0.334
    306       O      2       6.000    2.693   2.972           -0.279      0.335
    307       O      2       6.000    2.679   2.992           -0.313      0.329
    308       O      2       6.000    2.672   3.000           -0.327      0.328
    309       Ce     1      12.000    6.730   5.945            0.784     -0.675
    310       Ce     1      12.000    6.729   5.945            0.784     -0.673
    311       Ce     1      12.000    6.659   6.000            0.659     -0.658
    312       Ce     1      12.000    6.731   5.929            0.803     -0.660
    313       O      2       6.000    2.709   2.953           -0.244      0.337
    314       O      2       6.000    2.758   2.916           -0.158      0.325
    315       O      2       6.000    2.679   2.994           -0.316      0.327
    316       O      2       6.000    2.672   2.995           -0.323      0.333
    317       O      2       6.000    2.652   3.007           -0.356      0.341
    318       O      2       6.000    2.668   3.002           -0.334      0.330
    319       O      2       6.000    2.752   2.919           -0.167      0.329
    320       O      2       6.000    2.754   2.920           -0.167      0.326
    321       Ce     1      12.000    6.728   5.942            0.785     -0.670
    322       Ce     1      12.000    6.656   5.997            0.659     -0.652
    323       Ce     1      12.000    6.644   6.020            0.624     -0.664

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.156889928457531

 --------  Informations at step =     8 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1568899285
  Internal Pressure [bar]    =      2994.2309728710
  Real energy change         =        -0.0009757868
  Predicted change in energy =        -0.0025276694
  Scaling factor             =         0.0000000000
  Step size                  =         0.0634058104
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              344.181

  Convergence check :
  Max. step size             =         0.0634058104
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0066713447
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0109078297
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0012350531
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      2993.2177228710
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4774.958626
 CELL| Vector a [angstrom]:      16.844     0.000     0.000   |a| =    16.843897
 CELL| Vector b [angstrom]:      -0.020    16.826     0.000   |b| =    16.826026
 CELL| Vector c [angstrom]:       0.025     0.027    16.848   |c| =    16.847941
 CELL| Angle (b,c), alpha [degree]:                                    89.907481
 CELL| Angle (a,c), beta  [degree]:                                    89.914542
 CELL| Angle (a,b), gamma [degree]:                                    90.067105
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1949971          cutoff [a.u.]          250.00
 count for grid        2:        1174001          cutoff [a.u.]           83.33
 count for grid        3:         898703          cutoff [a.u.]           27.78
 count for grid        4:         574500          cutoff [a.u.]            9.26
 total gridlevel count  :        4597175

 PW_GRID| Information for grid number                                         37
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2331E-02     Volume (a.u.^3)     32223.0184
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         38
 PW_GRID| Number of the reference grid                                        37
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1310E-01     Volume (a.u.^3)     32223.0184
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         39
 PW_GRID| Number of the reference grid                                        37
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7638E-01     Volume (a.u.^3)     32223.0184
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         40
 PW_GRID| Number of the reference grid                                        37
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3536         Volume (a.u.^3)     32223.0184
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         37
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         38
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         39
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         40
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   14.9     0.00007984     -7650.1339142655 -7.65E+03
     2 OT DIIS     0.80E-01   25.7     0.00003973     -7650.1408620920 -6.95E-03
     3 OT DIIS     0.80E-01   25.7     0.00002626     -7650.1436329429 -2.77E-03
     4 OT DIIS     0.80E-01   25.7     0.00002202     -7650.1457754576 -2.14E-03
     5 OT DIIS     0.80E-01   25.7     0.00001751     -7650.1490825760 -3.31E-03
     6 OT DIIS     0.80E-01   25.8     0.00001482     -7650.1516537524 -2.57E-03
     7 OT DIIS     0.80E-01   25.8     0.00001290     -7650.1538386598 -2.18E-03
     8 OT DIIS     0.80E-01   25.9     0.00001156     -7650.1557753622 -1.94E-03
     9 OT DIIS     0.80E-01   25.8     0.00001101     -7650.1567718710 -9.97E-04
    10 OT DIIS     0.80E-01   26.0     0.00001013     -7650.1586229320 -1.85E-03
    11 OT DIIS     0.80E-01   26.3     0.00000939     -7650.1604424434 -1.82E-03

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


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000003986
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4493.71889219968398
  Hartree energy:                                            6464.28964028660812
  Exchange-correlation energy:                              -1320.40168656561718

  Total energy:                                             -7650.16044244339537

  outer SCF iter =    1 RMS gradient =   0.94E-05 energy =      -7650.1604424434
  outer SCF loop converged in   1 iterations or   11 steps


  Integrated absolute spin density  :                             161.3574325822
  Ideal and single determinant S**2 :                    2.000000      68.100469

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_9.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_9.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.925592     5.052950     1.021458     0.872642
       2     O        2         3.119383     3.396400    -0.515784    -0.277017
       3     O        2         3.019750     3.485066    -0.504817    -0.465316
       4     O        2         3.118044     3.396123    -0.514167    -0.278078
       5     O        2         3.081476     3.445277    -0.526753    -0.363800
       6     O        2         3.025015     3.481825    -0.506840    -0.456810
       7     O        2         3.174532     3.354677    -0.529209    -0.180144
       8     O        2         3.073827     3.448649    -0.522477    -0.374822
       9     O        2         3.201605     3.331819    -0.533423    -0.130214
      10     Ce       1         5.844295     5.106727     1.048978     0.737567
      11     Ce       1         5.932184     5.044121     1.023695     0.888063
      12     Ce       1         5.840014     5.106145     1.053841     0.733870
      13     Ce       1         5.922169     5.051961     1.025870     0.870209
      14     O        2         3.090182     3.436032    -0.526214    -0.345851
      15     O        2         3.054858     3.463958    -0.518816    -0.409100
      16     O        2         3.071372     3.451323    -0.522695    -0.379951
      17     O        2         3.067692     3.452634    -0.520326    -0.384941
      18     O        2         3.000771     3.498496    -0.499266    -0.497725
      19     O        2         3.093773     3.431195    -0.524968    -0.337423
      20     O        2         3.036735     3.473045    -0.509780    -0.436309
      21     O        2         3.058302     3.457943    -0.516245    -0.399642
      22     Ce       1         5.935395     5.042203     1.022402     0.893192
      23     Ce       1         5.940744     5.041022     1.018234     0.899723
      24     Ce       1         5.928000     5.046375     1.025625     0.881624
      25     Ce       1         5.930492     5.048181     1.021327     0.882312
      26     O        2         3.184621     3.348288    -0.532909    -0.163666
      27     O        2         3.262004     3.266457    -0.528461    -0.004454
      28     O        2         3.066708     3.456932    -0.523640    -0.390225
      29     O        2         3.127517     3.394134    -0.521651    -0.266617
      30     O        2         3.171728     3.364122    -0.535850    -0.192394
      31     O        2         3.074294     3.447853    -0.522147    -0.373559
      32     O        2         3.192450     3.326599    -0.519049    -0.134149
      33     O        2         3.112030     3.402874    -0.514903    -0.290844
      34     Ce       1         5.849543     5.099080     1.051377     0.750463
      35     Ce       1         5.148397     5.780420     1.071183    -0.632023
      36     Ce       1         5.843545     5.109465     1.046990     0.734080
      37     Ce       1         5.840930     5.111557     1.047513     0.729373
      38     O        2         3.120230     3.399477    -0.519706    -0.279247
      39     O        2         3.146228     3.380186    -0.526414    -0.233957
      40     O        2         3.176589     3.353223    -0.529812    -0.176633
      41     O        2         3.154686     3.402375    -0.557061    -0.247689
      42     O        2         3.163593     3.367656    -0.531248    -0.204063
      43     O        2         3.106392     3.402504    -0.508895    -0.296112
      44     O        2         3.080224     3.443761    -0.523985    -0.363537
      45     O        2         3.072206     3.451595    -0.523800    -0.379389
      46     Ce       1         5.153455     5.774476     1.072069    -0.621021
      47     Ce       1         5.847391     5.089194     1.063414     0.758197
      48     Ce       1         5.992341     5.068416     0.939243     0.923925
      49     Ce       1         5.945143     5.040265     1.014592     0.904878
      50     O        2         3.012670     3.488511    -0.501180    -0.475841
      51     O        2         3.084520     3.439527    -0.524047    -0.355008
      52     O        2         3.049643     3.463155    -0.512798    -0.413512
      53     O        2         3.061195     3.458576    -0.519771    -0.397381
      54     O        2         3.063496     3.462655    -0.526152    -0.399159
      55     O        2         3.071341     3.451837    -0.523179    -0.380496
      56     O        2         3.156393     3.372984    -0.529377    -0.216590
      57     O        2         3.072008     3.451935    -0.523943    -0.379927
      58     Ce       1         5.849683     5.099888     1.050429     0.749795
      59     Ce       1         5.837556     5.102337     1.060107     0.735219
      60     Ce       1         5.842303     5.105098     1.052600     0.737205
      61     Ce       1         5.927762     5.046619     1.025619     0.881143
      62     O        2         3.136119     3.381853    -0.517972    -0.245733
      63     O        2         3.104078     3.458540    -0.562619    -0.354462
      64     O        2         3.181107     3.387083    -0.568190    -0.205976
      65     O        2         3.054707     3.491582    -0.546288    -0.436875
      66     O        2         3.217946     3.314290    -0.532236    -0.096343
      67     O        2         3.025779     3.477761    -0.503541    -0.451982
      68     O        2         3.164399     3.359507    -0.523906    -0.195107
      69     Ce       1         5.966976     5.091666     0.941358     0.875310
      70     Ce       1         5.980160     5.087556     0.932283     0.892604
      71     Ce       1         5.927374     5.035768     1.036858     0.891606
      72     Ce       1         5.867932     5.073269     1.058799     0.794662
      73     O        2         3.035550     3.475322    -0.510872    -0.439772
      74     O        2         3.111260     3.400781    -0.512041    -0.289521
      75     O        2         3.084809     3.439195    -0.524004    -0.354386
      76     O        2         3.135659     3.379970    -0.515629    -0.244310
      77     O        2         3.097522     3.419203    -0.516725    -0.321681
      78     O        2         3.085878     3.437975    -0.523853    -0.352097
      79     O        2         3.167919     3.363521    -0.531440    -0.195602
      80     O        2         3.184386     3.349295    -0.533681    -0.164910
      81     Ce       1         5.923789     5.048769     1.027442     0.875021
      82     Ce       1         5.173773     5.767775     1.058452    -0.594003
      83     Ce       1         5.930699     5.031835     1.037466     0.898865
      84     Ce       1         5.160235     5.778522     1.061244    -0.618287
      85     O        2         3.208261     3.325144    -0.533406    -0.116883
      86     O        2         2.992453     3.504258    -0.496711    -0.511805
      87     O        2         3.155552     3.370341    -0.525893    -0.214789
      88     O        2         3.155703     3.372101    -0.527803    -0.216398
      89     O        2         3.164667     3.368664    -0.533331    -0.203997
      90     O        2         3.186174     3.344517    -0.530691    -0.158343
      91     O        2         3.054209     3.463910    -0.518119    -0.409701
      92     O        2         3.086107     3.441675    -0.527782    -0.355568
      93     Ce       1         5.153937     5.781871     1.064192    -0.627934
      94     Ce       1         5.843177     5.108018     1.048805     0.735159
      95     Ce       1         5.835424     5.110826     1.053750     0.724598
      96     Ce       1         5.927983     5.052056     1.019961     0.875927
      97     O        2         3.096002     3.414544    -0.510546    -0.318542
      98     O        2         3.071938     3.450721    -0.522659    -0.378783
      99     O        2         3.118072     3.446001    -0.564073    -0.327929
     100     O        2         3.043370     3.468852    -0.512222    -0.425481
     101     O        2         3.058525     3.463084    -0.521609    -0.404559
     102     O        2         3.095626     3.431601    -0.527227    -0.335976
     103     O        2         3.080330     3.446582    -0.526911    -0.366252
     104     O        2         3.051048     3.456870    -0.507919    -0.405822
     105     Ce       1         5.862527     5.077099     1.060374     0.785428
     106     Ce       1         5.848967     5.098175     1.052859     0.750792
     107     Ce       1         5.845123     5.106139     1.048738     0.738984
     108     Ce       1         5.923505     5.051140     1.025354     0.872365
     109     O        2         3.171216     3.355049    -0.526265    -0.183833
     110     O        2         3.031001     3.476501    -0.507502    -0.445500
     111     O        2         3.107227     3.407458    -0.514685    -0.300231
     112     O        2         3.046621     3.465789    -0.512410    -0.419168
     113     O        2         3.073885     3.452991    -0.526876    -0.379106
     114     O        2         3.173529     3.356525    -0.530055    -0.182996
     115     O        2         3.081190     3.444391    -0.525581    -0.363201
     116     O        2         3.144335     3.384458    -0.528793    -0.240123
     117     Ce       1         5.930087     5.044315     1.025598     0.885772
     118     Ce       1         5.933898     5.043416     1.022686     0.890482
     119     Ce       1         5.846755     5.101691     1.051554     0.745064
     120     Ce       1         5.842996     5.107221     1.049783     0.735775
     121     O        2         3.031359     3.478720    -0.510079    -0.447362
     122     O        2         3.036868     3.475957    -0.512825    -0.439090
     123     O        2         3.077941     3.447890    -0.525830    -0.369949
     124     O        2         3.077259     3.445145    -0.522404    -0.367886
     125     O        2         3.077652     3.444682    -0.522334    -0.367030
     126     O        2         3.059366     3.462185    -0.521551    -0.402820
     127     O        2         3.074875     3.450386    -0.525260    -0.375511
     128     O        2         3.033196     3.476822    -0.510017    -0.443626
     129     Ce       1         5.854671     5.099270     1.046060     0.755401
     130     Ce       1         5.855484     5.095954     1.048562     0.759530
     131     Ce       1         5.856361     5.095577     1.048063     0.760784
     132     Ce       1         5.921132     5.052233     1.026634     0.868899
     133     O        2         3.070363     3.455827    -0.526190    -0.385465
     134     O        2         3.081850     3.446422    -0.528271    -0.364572
     135     O        2         3.054389     3.466171    -0.520560    -0.411782
     136     O        2         3.037569     3.471869    -0.509438    -0.434301
     137     O        2         3.056207     3.458805    -0.515011    -0.402598
     138     O        2         3.013168     3.491418    -0.504586    -0.478250
     139     O        2         3.037943     3.471751    -0.509694    -0.433808
     140     O        2         3.032969     3.476504    -0.509474    -0.443535
     141     Ce       1         5.858073     5.099236     1.042691     0.758837
     142     Ce       1         5.931951     5.045198     1.022852     0.886753
     143     Ce       1         5.935598     5.043744     1.020658     0.891855
     144     Ce       1         5.848449     5.090578     1.060973     0.757871
     145     O        2         3.173794     3.356512    -0.530306    -0.182718
     146     O        2         3.181491     3.348011    -0.529502    -0.166520
     147     O        2         2.992251     3.503721    -0.495972    -0.511469
     148     O        2         3.021773     3.484359    -0.506131    -0.462586
     149     O        2         3.030551     3.476649    -0.507200    -0.446098
     150     O        2         3.043256     3.471107    -0.514363    -0.427851
     151     O        2         3.182137     3.342038    -0.524175    -0.159900
     152     O        2         3.155054     3.372316    -0.527371    -0.217262
     153     Ce       1         5.938623     5.043613     1.017764     0.895010
     154     Ce       1         5.929589     5.046330     1.024081     0.883258
     155     Ce       1         5.847278     5.096392     1.056330     0.750886
     156     Ce       1         5.927844     5.049409     1.022747     0.878435
     157     O        2         3.043342     3.467798    -0.511140    -0.424456
     158     O        2         3.157068     3.369078    -0.526145    -0.212010
     159     O        2         3.086318     3.440327    -0.526645    -0.354009
     160     O        2         3.142196     3.380149    -0.522345    -0.237953
     161     O        2         3.101463     3.414704    -0.516167    -0.313241
     162     O        2         3.065427     3.456767    -0.522193    -0.391340
     163     O        2         3.184184     3.345778    -0.529962    -0.161594
     164     O        2         3.059619     3.460092    -0.519711    -0.400472
     165     Ce       1         5.849241     5.100154     1.050605     0.749087
     166     Ce       1         5.164225     5.774431     1.061345    -0.610206
     167     Ce       1         5.840405     5.113185     1.046410     0.727220
     168     Ce       1         5.928612     5.050903     1.020485     0.877710
     169     O        2         3.135117     3.388139    -0.523256    -0.253022
     170     O        2         3.101099     3.460479    -0.561577    -0.359380
     171     O        2         3.056743     3.463746    -0.520488    -0.407003
     172     O        2         3.089483     3.438970    -0.528453    -0.349487
     173     O        2         3.039025     3.479797    -0.518822    -0.440772
     174     O        2         3.056958     3.456648    -0.513606    -0.399690
     175     O        2         3.084495     3.438203    -0.522699    -0.353708
     176     O        2         3.038057     3.465789    -0.503846    -0.427732
     177     Ce       1         5.856921     5.099870     1.043209     0.757050
     178     Ce       1         5.861008     5.075845     1.063147     0.785162
     179     Ce       1         5.846748     5.103543     1.049710     0.743205
     180     Ce       1         5.966511     5.097294     0.936195     0.869216
     181     O        2         3.094778     3.413795    -0.508573    -0.319017
     182     O        2         3.171903     3.355122    -0.527025    -0.183219
     183     O        2         3.064828     3.452228    -0.517055    -0.387400
     184     O        2         3.113750     3.400667    -0.514418    -0.286917
     185     O        2         3.170504     3.358786    -0.529290    -0.188282
     186     O        2         3.083500     3.443557    -0.527057    -0.360057
     187     O        2         3.170284     3.358962    -0.529246    -0.188678
     188     O        2         3.028393     3.477451    -0.505844    -0.449057
     189     Ce       1         5.933227     5.041813     1.024960     0.891415
     190     Ce       1         5.171554     5.767239     1.061207    -0.595685
     191     Ce       1         5.838363     5.111815     1.049823     0.726548
     192     Ce       1         5.917796     5.051799     1.030405     0.865998
     193     O        2         3.199771     3.323804    -0.523575    -0.124033
     194     O        2         3.170230     3.359338    -0.529568    -0.189108
     195     O        2         3.161823     3.367512    -0.529335    -0.205689
     196     O        2         3.081511     3.443795    -0.525306    -0.362285
     197     O        2         3.061603     3.455870    -0.517473    -0.394267
     198     O        2         3.162126     3.363360    -0.525486    -0.201234
     199     O        2         3.149193     3.378213    -0.527407    -0.229020
     200     O        2         3.250610     3.281799    -0.532409    -0.031188
     201     Ce       1         5.858040     5.091004     1.050956     0.767036
     202     Ce       1         5.860448     5.090159     1.049394     0.770289
     203     Ce       1         5.840394     5.108322     1.051284     0.732073
     204     Ce       1         5.859008     5.080296     1.060695     0.778712
     205     O        2         3.088466     3.438723    -0.527189    -0.350257
     206     O        2         3.073675     3.449495    -0.523170    -0.375821
     207     O        2         3.166388     3.361003    -0.527391    -0.194615
     208     O        2         3.181656     3.350057    -0.531713    -0.168400
     209     O        2         3.164223     3.366139    -0.530362    -0.201916
     210     O        2         3.186936     3.347651    -0.534587    -0.160714
     211     O        2         3.083863     3.442431    -0.526295    -0.358568
     212     O        2         3.042421     3.463867    -0.506287    -0.421446
     213     Ce       1         5.160982     5.772250     1.066768    -0.611267
     214     Ce       1         5.845331     5.102841     1.051828     0.742490
     215     Ce       1         5.834594     5.105126     1.060280     0.729469
     216     Ce       1         5.930617     5.042057     1.027326     0.888560
     217     O        2         3.065600     3.455037    -0.520637    -0.389437
     218     O        2         3.072099     3.450137    -0.522237    -0.378038
     219     O        2         3.070147     3.451279    -0.521426    -0.381132
     220     O        2         3.063316     3.458304    -0.521620    -0.394989
     221     O        2         3.020365     3.484460    -0.504825    -0.464095
     222     O        2         3.054646     3.462633    -0.517279    -0.407988
     223     O        2         3.042068     3.467614    -0.509683    -0.425546
     224     O        2         3.072633     3.450349    -0.522982    -0.377717
     225     Ce       1         5.935334     5.038890     1.025776     0.896444
     226     Ce       1         5.853150     5.105166     1.041684     0.747985
     227     Ce       1         5.846921     5.106028     1.047050     0.740893
     228     Ce       1         5.860194     5.091726     1.048080     0.768468
     229     O        2         3.025480     3.484714    -0.510195    -0.459234
     230     O        2         3.040973     3.469877    -0.510849    -0.428904
     231     O        2         3.051453     3.468337    -0.519790    -0.416885
     232     O        2         3.052085     3.467860    -0.519945    -0.415775
     233     O        2         3.042520     3.468657    -0.511177    -0.426136
     234     O        2         3.017318     3.485530    -0.502848    -0.468212
     235     O        2         3.028997     3.480789    -0.509786    -0.451791
     236     O        2         3.055750     3.465347    -0.521097    -0.409597
     237     Ce       1         5.853179     5.101083     1.045738     0.752096
     238     Ce       1         5.939955     5.039415     1.020631     0.900540
     239     Ce       1         5.855716     5.106447     1.037837     0.749269
     240     Ce       1         5.926080     5.048749     1.025171     0.877331
     241     O        2         3.033046     3.479553    -0.512599    -0.446507
     242     O        2         3.072130     3.449874    -0.522004    -0.377743
     243     O        2         3.157270     3.374479    -0.531749    -0.217209
     244     O        2         3.184098     3.349913    -0.534012    -0.165815
     245     O        2         3.131924     3.385039    -0.516963    -0.253115
     246     O        2         3.133597     3.383552    -0.517149    -0.249954
     247     O        2         3.074780     3.448203    -0.522983    -0.373422
     248     O        2         3.054183     3.461025    -0.515208    -0.406841
     249     Ce       1         5.163431     5.776199     1.060370    -0.612768
     250     Ce       1         5.927656     5.043984     1.028360     0.883672
     251     Ce       1         5.850025     5.103562     1.046413     0.746463
     252     Ce       1         5.935321     5.045777     1.018901     0.889544
     253     O        2         3.079661     3.445857    -0.525518    -0.366195
     254     O        2         3.066218     3.456004    -0.522222    -0.389786
     255     O        2         3.036517     3.474957    -0.511474    -0.438441
     256     O        2         3.084494     3.442462    -0.526956    -0.357968
     257     O        2         3.190958     3.338782    -0.529740    -0.147824
     258     O        2         3.034514     3.473837    -0.508351    -0.439322
     259     O        2         3.015594     3.488687    -0.504280    -0.473093
     260     O        2         3.064021     3.455706    -0.519727    -0.391685
     261     Ce       1         5.847483     5.099429     1.053088     0.748053
     262     Ce       1         5.854460     5.098403     1.047137     0.756057
     263     Ce       1         5.935770     5.042168     1.022062     0.893601
     264     Ce       1         5.936647     5.040891     1.022462     0.895755
     265     O        2         3.042143     3.470063    -0.512207    -0.427920
     266     O        2         3.080430     3.446157    -0.526588    -0.365727
     267     O        2         3.037905     3.473025    -0.510930    -0.435121
     268     O        2         3.155251     3.370345    -0.525597    -0.215094
     269     O        2         3.090259     3.434820    -0.525079    -0.344561
     270     O        2         3.044776     3.470700    -0.515476    -0.425924
     271     O        2         3.042111     3.470878    -0.512990    -0.428767
     272     O        2         3.069551     3.454335    -0.523886    -0.384785
     273     Ce       1         5.846643     5.107049     1.046308     0.739595
     274     Ce       1         5.853761     5.098534     1.047705     0.755227
     275     Ce       1         5.930137     5.044970     1.024893     0.885167
     276     Ce       1         5.931432     5.046630     1.021937     0.884802
     277     O        2         3.034777     3.475990    -0.510767    -0.441213
     278     O        2         3.018585     3.489636    -0.508222    -0.471051
     279     O        2         3.071055     3.451224    -0.522279    -0.380170
     280     O        2         3.067136     3.452059    -0.519195    -0.384923
     281     O        2         3.093955     3.439383    -0.533339    -0.345428
     282     O        2         3.065081     3.456569    -0.521650    -0.391488
     283     O        2         3.070574     3.454013    -0.524587    -0.383439
     284     O        2         3.027419     3.481106    -0.508525    -0.453687
     285     Ce       1         5.848451     5.091555     1.059994     0.756896
     286     Ce       1         5.848839     5.099367     1.051794     0.749472
     287     Ce       1         5.857280     5.097937     1.044784     0.759343
     288     Ce       1         5.931829     5.048519     1.019652     0.883310
     289     O        2         3.022214     3.484371    -0.506584    -0.462157
     290     O        2         3.082141     3.442635    -0.524776    -0.360495
     291     O        2         3.147280     3.379002    -0.526282    -0.231722
     292     O        2         3.032328     3.476394    -0.508721    -0.444066
     293     O        2         3.084723     3.442567    -0.527290    -0.357845
     294     O        2         3.068032     3.455139    -0.523171    -0.387107
     295     O        2         3.044925     3.470242    -0.515167    -0.425317
     296     O        2         3.035515     3.478669    -0.514184    -0.443154
     297     Ce       1         5.858331     5.094567     1.047102     0.763764
     298     Ce       1         5.852830     5.097345     1.049825     0.755486
     299     Ce       1         5.858012     5.097131     1.044857     0.760881
     300     Ce       1         5.930639     5.050303     1.019058     0.880336
     301     O        2         3.030382     3.481293    -0.511675    -0.450911
     302     O        2         3.067053     3.452952    -0.520005    -0.385898
     303     O        2         3.031996     3.475312    -0.507308    -0.443316
     304     O        2         3.079002     3.446724    -0.525726    -0.367723
     305     O        2         3.032356     3.478599    -0.510955    -0.446244
     306     O        2         3.100054     3.416121    -0.516175    -0.316066
     307     O        2         3.077504     3.447939    -0.525443    -0.370436
     308     O        2         3.069202     3.455107    -0.524309    -0.385906
     309     Ce       1         5.929775     5.046598     1.023627     0.883177
     310     Ce       1         5.935831     5.039588     1.024581     0.896243
     311     Ce       1         5.853984     5.097529     1.048488     0.756455
     312     Ce       1         5.925746     5.043228     1.031026     0.882519
     313     O        2         3.117328     3.399360    -0.516689    -0.282032
     314     O        2         3.165533     3.364934    -0.530467    -0.199402
     315     O        2         3.079787     3.445929    -0.525716    -0.366141
     316     O        2         3.071630     3.449532    -0.521162    -0.377902
     317     O        2         3.046071     3.464641    -0.510712    -0.418571
     318     O        2         3.065694     3.455739    -0.521432    -0.390045
     319     O        2         3.168886     3.360516    -0.529403    -0.191630
     320     O        2         3.170661     3.361183    -0.531844    -0.190523
     321     Ce       1         5.930010     5.042272     1.027718     0.887739
     322     Ce       1         5.848833     5.100836     1.050331     0.747996
     323     Ce       1         5.844673     5.108020     1.047306     0.736653
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.730   5.946            0.784     -0.676
      2       O      2       6.000    2.712   2.950           -0.238      0.338
      3       O      2       6.000    2.630   3.030           -0.401      0.340
      4       O      2       6.000    2.711   2.950           -0.239      0.340
      5       O      2       6.000    2.680   2.995           -0.315      0.325
      6       O      2       6.000    2.634   3.028           -0.394      0.338
      7       O      2       6.000    2.757   2.914           -0.157      0.328
      8       O      2       6.000    2.674   2.998           -0.324      0.329
      9       O      2       6.000    2.782   2.896           -0.114      0.322
     10       Ce     1      12.000    6.655   6.005            0.650     -0.660
     11       Ce     1      12.000    6.734   5.937            0.797     -0.672
     12       Ce     1      12.000    6.655   5.995            0.660     -0.650
     13       Ce     1      12.000    6.726   5.949            0.777     -0.675
     14       O      2       6.000    2.686   2.985           -0.299      0.329
     15       O      2       6.000    2.657   3.011           -0.354      0.332
     16       O      2       6.000    2.672   3.000           -0.329      0.328
     17       O      2       6.000    2.670   3.001           -0.331      0.329
     18       O      2       6.000    2.616   3.044           -0.428      0.340
     19       O      2       6.000    2.687   2.979           -0.292      0.334
     20       O      2       6.000    2.642   3.019           -0.377      0.339
     21       O      2       6.000    2.659   3.005           -0.346      0.336
     22       Ce     1      12.000    6.731   5.946            0.785     -0.677
     23       Ce     1      12.000    6.734   5.947            0.787     -0.680
     24       Ce     1      12.000    6.727   5.940            0.787     -0.667
     25       Ce     1      12.000    6.730   5.943            0.787     -0.674
     26       O      2       6.000    2.764   2.907           -0.142      0.329
     27       O      2       6.000    2.835   2.841           -0.006      0.324
     28       O      2       6.000    2.667   3.004           -0.337      0.329
     29       O      2       6.000    2.721   2.952           -0.231      0.328
     30       O      2       6.000    2.756   2.922           -0.167      0.322
     31       O      2       6.000    2.673   2.996           -0.323      0.330
     32       O      2       6.000    2.776   2.891           -0.115      0.333
     33       O      2       6.000    2.707   2.957           -0.249      0.336
     34       Ce     1      12.000    6.654   6.003            0.651     -0.657
     35       Ce     1      12.000    5.983   6.659           -0.676     -0.642
     36       Ce     1      12.000    6.650   6.009            0.642     -0.659
     37       Ce     1      12.000    6.652   6.005            0.646     -0.657
     38       O      2       6.000    2.708   2.950           -0.242      0.342
     39       O      2       6.000    2.733   2.936           -0.203      0.331
     40       O      2       6.000    2.761   2.915           -0.154      0.325
     41       O      2       6.000    2.746   2.962           -0.215      0.292
     42       O      2       6.000    2.748   2.924           -0.176      0.328
     43       O      2       6.000    2.701   2.956           -0.254      0.343
     44       O      2       6.000    2.676   2.991           -0.315      0.332
     45       O      2       6.000    2.672   3.000           -0.328      0.328
     46       Ce     1      12.000    5.983   6.657           -0.675     -0.640
     47       Ce     1      12.000    6.656   5.977            0.679     -0.633
     48       Ce     1      12.000    6.730   5.870            0.860     -0.600
     49       Ce     1      12.000    6.737   5.946            0.791     -0.683
     50       O      2       6.000    2.623   3.033           -0.410      0.343
     51       O      2       6.000    2.682   2.989           -0.307      0.329
     52       O      2       6.000    2.654   3.010           -0.356      0.337
     53       O      2       6.000    2.662   3.005           -0.343      0.333
     54       O      2       6.000    2.664   3.008           -0.345      0.328
     55       O      2       6.000    2.670   3.000           -0.330      0.329
     56       O      2       6.000    2.741   2.930           -0.189      0.328
     57       O      2       6.000    2.673   3.001           -0.328      0.326
     58       Ce     1      12.000    6.656   6.002            0.655     -0.658
     59       Ce     1      12.000    6.653   5.994            0.659     -0.646
     60       Ce     1      12.000    6.649   5.999            0.650     -0.648
     61       Ce     1      12.000    6.732   5.936            0.796     -0.668
     62       O      2       6.000    2.727   2.938           -0.211      0.335
     63       O      2       6.000    2.700   3.008           -0.308      0.292
     64       O      2       6.000    2.765   2.944           -0.180      0.291
     65       O      2       6.000    2.659   3.038           -0.379      0.303
     66       O      2       6.000    2.794   2.879           -0.085      0.328
     67       O      2       6.000    2.633   3.023           -0.389      0.344
     68       O      2       6.000    2.747   2.917           -0.169      0.336
     69       Ce     1      12.000    6.702   5.904            0.798     -0.606
     70       Ce     1      12.000    6.710   5.914            0.796     -0.624
     71       Ce     1      12.000    6.729   5.925            0.803     -0.654
     72       Ce     1      12.000    6.667   5.972            0.695     -0.638
     73       O      2       6.000    2.642   3.021           -0.379      0.337
     74       O      2       6.000    2.707   2.956           -0.249      0.336
     75       O      2       6.000    2.682   2.989           -0.306      0.329
     76       O      2       6.000    2.728   2.938           -0.210      0.334
     77       O      2       6.000    2.695   2.972           -0.277      0.333
     78       O      2       6.000    2.683   2.987           -0.304      0.330
     79       O      2       6.000    2.754   2.925           -0.171      0.321
     80       O      2       6.000    2.764   2.909           -0.145      0.327
     81       Ce     1      12.000    6.732   5.936            0.796     -0.668
     82       Ce     1      12.000    6.004   6.661           -0.657     -0.665
     83       Ce     1      12.000    6.728   5.921            0.807     -0.649
     84       Ce     1      12.000    5.991   6.663           -0.672     -0.655
     85       O      2       6.000    2.785   2.888           -0.103      0.328
     86       O      2       6.000    2.608   3.050           -0.442      0.343
     87       O      2       6.000    2.743   2.929           -0.187      0.328
     88       O      2       6.000    2.742   2.930           -0.188      0.328
     89       O      2       6.000    2.750   2.927           -0.177      0.323
     90       O      2       6.000    2.768   2.906           -0.138      0.325
     91       O      2       6.000    2.658   3.012           -0.354      0.330
     92       O      2       6.000    2.683   2.990           -0.307      0.326
     93       Ce     1      12.000    5.990   6.663           -0.673     -0.653
     94       Ce     1      12.000    6.647   6.011            0.636     -0.659
     95       Ce     1      12.000    6.651   5.999            0.652     -0.649
     96       Ce     1      12.000    6.725   5.952            0.773     -0.676
     97       O      2       6.000    2.691   2.964           -0.273      0.345
     98       O      2       6.000    2.673   2.999           -0.327      0.328
     99       O      2       6.000    2.712   2.996           -0.285      0.292
    100       O      2       6.000    2.647   3.015           -0.368      0.338
    101       O      2       6.000    2.659   3.008           -0.349      0.333
    102       O      2       6.000    2.689   2.980           -0.291      0.332
    103       O      2       6.000    2.679   2.996           -0.317      0.325
    104       O      2       6.000    2.654   3.003           -0.349      0.343
    105       Ce     1      12.000    6.660   5.974            0.687     -0.634
    106       Ce     1      12.000    6.653   5.999            0.654     -0.653
    107       Ce     1      12.000    6.650   6.006            0.645     -0.656
    108       Ce     1      12.000    6.729   5.937            0.792     -0.666
    109       O      2       6.000    2.755   2.913           -0.159      0.332
    110       O      2       6.000    2.638   3.022           -0.385      0.340
    111       O      2       6.000    2.704   2.962           -0.258      0.335
    112       O      2       6.000    2.652   3.012           -0.360      0.336
    113       O      2       6.000    2.673   3.001           -0.328      0.325
    114       O      2       6.000    2.758   2.918           -0.160      0.323
    115       O      2       6.000    2.679   2.993           -0.314      0.328
    116       O      2       6.000    2.732   2.940           -0.208      0.328
    117       Ce     1      12.000    6.729   5.938            0.791     -0.667
    118       Ce     1      12.000    6.733   5.939            0.794     -0.673
    119       Ce     1      12.000    6.652   6.004            0.648     -0.656
    120       Ce     1      12.000    6.657   5.998            0.659     -0.655
    121       O      2       6.000    2.637   3.024           -0.386      0.339
    122       O      2       6.000    2.645   3.023           -0.379      0.332
    123       O      2       6.000    2.676   2.997           -0.321      0.327
    124       O      2       6.000    2.674   2.993           -0.318      0.333
    125       O      2       6.000    2.676   2.993           -0.317      0.332
    126       O      2       6.000    2.660   3.009           -0.349      0.330
    127       O      2       6.000    2.674   2.999           -0.325      0.327
    128       O      2       6.000    2.641   3.023           -0.382      0.336
    129       Ce     1      12.000    6.652   6.010            0.642     -0.662
    130       Ce     1      12.000    6.654   6.003            0.651     -0.657
    131       Ce     1      12.000    6.656   5.998            0.658     -0.655
    132       Ce     1      12.000    6.723   5.947            0.776     -0.670
    133       O      2       6.000    2.671   3.005           -0.334      0.323
    134       O      2       6.000    2.680   2.996           -0.316      0.324
    135       O      2       6.000    2.657   3.014           -0.357      0.329
    136       O      2       6.000    2.643   3.017           -0.374      0.340
    137       O      2       6.000    2.657   3.005           -0.348      0.337
    138       O      2       6.000    2.625   3.037           -0.413      0.338
    139       O      2       6.000    2.644   3.018           -0.373      0.338
    140       O      2       6.000    2.640   3.023           -0.383      0.337
    141       Ce     1      12.000    6.652   6.009            0.643     -0.661
    142       Ce     1      12.000    6.728   5.943            0.785     -0.671
    143       Ce     1      12.000    6.730   5.950            0.780     -0.679
    144       Ce     1      12.000    6.655   5.980            0.676     -0.635
    145       O      2       6.000    2.756   2.915           -0.159      0.329
    146       O      2       6.000    2.764   2.909           -0.145      0.327
    147       O      2       6.000    2.608   3.049           -0.441      0.343
    148       O      2       6.000    2.632   3.031           -0.399      0.336
    149       O      2       6.000    2.638   3.022           -0.384      0.340
    150       O      2       6.000    2.650   3.018           -0.368      0.332
    151       O      2       6.000    2.763   2.902           -0.139      0.336
    152       O      2       6.000    2.743   2.931           -0.188      0.327
    153       Ce     1      12.000    6.730   5.953            0.777     -0.683
    154       Ce     1      12.000    6.732   5.941            0.791     -0.673
    155       Ce     1      12.000    6.648   5.996            0.651     -0.644
    156       Ce     1      12.000    6.728   5.946            0.781     -0.674
    157       O      2       6.000    2.648   3.013           -0.366      0.339
    158       O      2       6.000    2.744   2.929           -0.185      0.327
    159       O      2       6.000    2.682   2.988           -0.306      0.330
    160       O      2       6.000    2.732   2.938           -0.206      0.330
    161       O      2       6.000    2.697   2.967           -0.270      0.336
    162       O      2       6.000    2.666   3.005           -0.339      0.330
    163       O      2       6.000    2.765   2.906           -0.141      0.329
    164       O      2       6.000    2.662   3.009           -0.346      0.329
    165       Ce     1      12.000    6.653   6.005            0.648     -0.658
    166       Ce     1      12.000    6.001   6.660           -0.658     -0.661
    167       Ce     1      12.000    6.648   6.012            0.636     -0.659
    168       Ce     1      12.000    6.729   5.945            0.784     -0.673
    169       O      2       6.000    2.724   2.941           -0.218      0.335
    170       O      2       6.000    2.698   3.010           -0.312      0.293
    171       O      2       6.000    2.660   3.012           -0.353      0.328
    172       O      2       6.000    2.684   2.987           -0.303      0.329
    173       O      2       6.000    2.644   3.025           -0.381      0.330
    174       O      2       6.000    2.658   3.003           -0.344      0.339
    175       O      2       6.000    2.680   2.986           -0.307      0.334
    176       O      2       6.000    2.642   3.010           -0.368      0.348
    177       Ce     1      12.000    6.653   6.012            0.641     -0.665
    178       Ce     1      12.000    6.665   5.964            0.700     -0.629
    179       Ce     1      12.000    6.654   6.002            0.651     -0.656
    180       Ce     1      12.000    6.703   5.917            0.786     -0.620
    181       O      2       6.000    2.690   2.962           -0.273      0.348
    182       O      2       6.000    2.756   2.915           -0.159      0.328
    183       O      2       6.000    2.665   2.999           -0.334      0.337
    184       O      2       6.000    2.709   2.955           -0.246      0.337
    185       O      2       6.000    2.754   2.918           -0.164      0.328
    186       O      2       6.000    2.682   2.993           -0.311      0.325
    187       O      2       6.000    2.756   2.918           -0.163      0.326
    188       O      2       6.000    2.638   3.023           -0.385      0.339
    189       Ce     1      12.000    6.732   5.936            0.796     -0.668
    190       Ce     1      12.000    6.005   6.658           -0.653     -0.663
    191       Ce     1      12.000    6.646   6.005            0.641     -0.651
    192       Ce     1      12.000    6.733   5.932            0.801     -0.664
    193       O      2       6.000    2.783   2.889           -0.106      0.329
    194       O      2       6.000    2.754   2.919           -0.164      0.327
    195       O      2       6.000    2.748   2.926           -0.178      0.326
    196       O      2       6.000    2.678   2.991           -0.313      0.330
    197       O      2       6.000    2.662   3.002           -0.340      0.336
    198       O      2       6.000    2.748   2.923           -0.174      0.329
    199       O      2       6.000    2.737   2.935           -0.199      0.328
    200       O      2       6.000    2.823   2.852           -0.028      0.325
    201       Ce     1      12.000    6.663   5.988            0.674     -0.651
    202       Ce     1      12.000    6.667   5.990            0.676     -0.657
    203       Ce     1      12.000    6.653   5.998            0.655     -0.650
    204       Ce     1      12.000    6.668   5.964            0.705     -0.632
    205       O      2       6.000    2.683   2.986           -0.302      0.331
    206       O      2       6.000    2.672   2.998           -0.326      0.331
    207       O      2       6.000    2.752   2.921           -0.169      0.327
    208       O      2       6.000    2.763   2.910           -0.147      0.327
    209       O      2       6.000    2.748   2.923           -0.175      0.329
    210       O      2       6.000    2.769   2.908           -0.140      0.323
    211       O      2       6.000    2.681   2.991           -0.310      0.328
    212       O      2       6.000    2.646   3.009           -0.363      0.345
    213       Ce     1      12.000    5.994   6.658           -0.664     -0.652
    214       Ce     1      12.000    6.652   6.006            0.646     -0.658
    215       Ce     1      12.000    6.654   5.990            0.664     -0.645
    216       Ce     1      12.000    6.736   5.927            0.809     -0.663
    217       O      2       6.000    2.666   3.003           -0.337      0.332
    218       O      2       6.000    2.671   2.999           -0.327      0.330
    219       O      2       6.000    2.670   2.999           -0.329      0.331
    220       O      2       6.000    2.664   3.007           -0.343      0.329
    221       O      2       6.000    2.629   3.029           -0.400      0.341
    222       O      2       6.000    2.657   3.009           -0.353      0.334
    223       O      2       6.000    2.647   3.014           -0.367      0.339
    224       O      2       6.000    2.671   2.998           -0.327      0.331
    225       Ce     1      12.000    6.736   5.932            0.804     -0.669
    226       Ce     1      12.000    6.649   6.018            0.631     -0.667
    227       Ce     1      12.000    6.649   6.010            0.638     -0.659
    228       Ce     1      12.000    6.664   5.991            0.673     -0.655
    229       O      2       6.000    2.633   3.030           -0.397      0.337
    230       O      2       6.000    2.646   3.015           -0.370      0.339
    231       O      2       6.000    2.655   3.016           -0.361      0.329
    232       O      2       6.000    2.655   3.016           -0.361      0.329
    233       O      2       6.000    2.647   3.015           -0.368      0.339
    234       O      2       6.000    2.627   3.031           -0.404      0.342
    235       O      2       6.000    2.637   3.027           -0.390      0.336
    236       O      2       6.000    2.659   3.014           -0.355      0.327
    237       Ce     1      12.000    6.650   6.015            0.635     -0.665
    238       Ce     1      12.000    6.732   5.942            0.790     -0.675
    239       Ce     1      12.000    6.649   6.021            0.627     -0.670
    240       Ce     1      12.000    6.729   5.944            0.784     -0.673
    241       O      2       6.000    2.640   3.026           -0.386      0.335
    242       O      2       6.000    2.671   2.997           -0.327      0.332
    243       O      2       6.000    2.745   2.933           -0.189      0.322
    244       O      2       6.000    2.766   2.910           -0.144      0.323
    245       O      2       6.000    2.724   2.941           -0.217      0.335
    246       O      2       6.000    2.725   2.940           -0.215      0.335
    247       O      2       6.000    2.673   2.996           -0.323      0.331
    248       O      2       6.000    2.656   3.007           -0.351      0.337
    249       Ce     1      12.000    6.000   6.661           -0.660     -0.661
    250       Ce     1      12.000    6.730   5.939            0.791     -0.668
    251       Ce     1      12.000    6.651   6.008            0.643     -0.658
    252       Ce     1      12.000    6.730   5.951            0.779     -0.681
    253       O      2       6.000    2.678   2.994           -0.316      0.328
    254       O      2       6.000    2.668   3.005           -0.337      0.328
    255       O      2       6.000    2.642   3.021           -0.379      0.337
    256       O      2       6.000    2.681   2.990           -0.310      0.329
    257       O      2       6.000    2.771   2.900           -0.129      0.329
    258       O      2       6.000    2.641   3.020           -0.379      0.339
    259       O      2       6.000    2.626   3.035           -0.409      0.338
    260       O      2       6.000    2.665   3.004           -0.339      0.331
    261       Ce     1      12.000    6.654   5.996            0.658     -0.650
    262       Ce     1      12.000    6.660   6.004            0.656     -0.663
    263       Ce     1      12.000    6.729   5.944            0.785     -0.673
    264       Ce     1      12.000    6.730   5.943            0.787     -0.673
    265       O      2       6.000    2.647   3.016           -0.369      0.337
    266       O      2       6.000    2.678   2.995           -0.317      0.327
    267       O      2       6.000    2.644   3.020           -0.376      0.336
    268       O      2       6.000    2.742   2.928           -0.186      0.330
    269       O      2       6.000    2.684   2.982           -0.298      0.334
    270       O      2       6.000    2.649   3.017           -0.367      0.334
    271       O      2       6.000    2.647   3.017           -0.370      0.336
    272       O      2       6.000    2.669   3.003           -0.333      0.328
    273       Ce     1      12.000    6.648   6.010            0.638     -0.658
    274       Ce     1      12.000    6.656   6.001            0.655     -0.657
    275       Ce     1      12.000    6.731   5.941            0.789     -0.672
    276       Ce     1      12.000    6.725   5.946            0.779     -0.671
    277       O      2       6.000    2.641   3.022           -0.381      0.337
    278       O      2       6.000    2.629   3.036           -0.407      0.335
    279       O      2       6.000    2.671   2.999           -0.328      0.330
    280       O      2       6.000    2.667   3.000           -0.333      0.333
    281       O      2       6.000    2.688   2.987           -0.299      0.325
    282       O      2       6.000    2.666   3.005           -0.338      0.329
    283       O      2       6.000    2.669   3.002           -0.332      0.329
    284       O      2       6.000    2.637   3.028           -0.391      0.335
    285       Ce     1      12.000    6.651   5.990            0.661     -0.642
    286       Ce     1      12.000    6.654   6.002            0.652     -0.657
    287       Ce     1      12.000    6.653   6.004            0.649     -0.658
    288       Ce     1      12.000    6.730   5.948            0.782     -0.678
    289       O      2       6.000    2.632   3.031           -0.399      0.338
    290       O      2       6.000    2.679   2.991           -0.312      0.330
    291       O      2       6.000    2.735   2.936           -0.201      0.328
    292       O      2       6.000    2.639   3.022           -0.383      0.339
    293       O      2       6.000    2.681   2.990           -0.309      0.328
    294       O      2       6.000    2.668   3.003           -0.335      0.330
    295       O      2       6.000    2.649   3.016           -0.367      0.335
    296       O      2       6.000    2.642   3.027           -0.384      0.331
    297       Ce     1      12.000    6.669   5.989            0.680     -0.658
    298       Ce     1      12.000    6.656   6.009            0.647     -0.665
    299       Ce     1      12.000    6.660   5.999            0.661     -0.659
    300       Ce     1      12.000    6.730   5.950            0.780     -0.680
    301       O      2       6.000    2.637   3.027           -0.390      0.335
    302       O      2       6.000    2.667   3.000           -0.333      0.333
    303       O      2       6.000    2.638   3.021           -0.382      0.341
    304       O      2       6.000    2.678   2.995           -0.318      0.327
    305       O      2       6.000    2.640   3.026           -0.386      0.334
    306       O      2       6.000    2.697   2.969           -0.272      0.333
    307       O      2       6.000    2.675   2.996           -0.321      0.330
    308       O      2       6.000    2.668   3.003           -0.335      0.329
    309       Ce     1      12.000    6.730   5.944            0.786     -0.673
    310       Ce     1      12.000    6.728   5.942            0.787     -0.670
    311       Ce     1      12.000    6.655   6.000            0.655     -0.654
    312       Ce     1      12.000    6.732   5.927            0.805     -0.659
    313       O      2       6.000    2.711   2.954           -0.242      0.335
    314       O      2       6.000    2.750   2.924           -0.174      0.327
    315       O      2       6.000    2.678   2.995           -0.317      0.327
    316       O      2       6.000    2.671   2.996           -0.326      0.333
    317       O      2       6.000    2.649   3.010           -0.360      0.341
    318       O      2       6.000    2.666   3.004           -0.337      0.330
    319       O      2       6.000    2.753   2.920           -0.166      0.327
    320       O      2       6.000    2.755   2.921           -0.166      0.325
    321       Ce     1      12.000    6.729   5.940            0.789     -0.668
    322       Ce     1      12.000    6.656   5.994            0.662     -0.649
    323       Ce     1      12.000    6.648   6.015            0.633     -0.662

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.162059653712276

 --------  Informations at step =     9 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1620596537
  Internal Pressure [bar]    =       736.6722019242
  Real energy change         =        -0.0051697253
  Predicted change in energy =        -0.0009746592
  Scaling factor             =         0.0000000000
  Step size                  =         0.0236962725
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              369.438

  Convergence check :
  Max. step size             =         0.0236962725
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0024926474
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0068034168
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0011252884
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       735.6589519242
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4790.269649
 CELL| Vector a [angstrom]:      16.860     0.000     0.000   |a| =    16.860443
 CELL| Vector b [angstrom]:      -0.021    16.844     0.000   |b| =    16.843550
 CELL| Vector c [angstrom]:       0.028     0.029    16.868   |c| =    16.867819
 CELL| Angle (b,c), alpha [degree]:                                    89.901206
 CELL| Angle (a,c), beta  [degree]:                                    89.904346
 CELL| Angle (a,b), gamma [degree]:                                    90.071190
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1948929          cutoff [a.u.]          250.00
 count for grid        2:        1173818          cutoff [a.u.]           83.33
 count for grid        3:         898080          cutoff [a.u.]           27.78
 count for grid        4:         574129          cutoff [a.u.]            9.26
 total gridlevel count  :        4594956

 PW_GRID| Information for grid number                                         41
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2338E-02     Volume (a.u.^3)     32326.3423
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         42
 PW_GRID| Number of the reference grid                                        41
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1314E-01     Volume (a.u.^3)     32326.3423
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         43
 PW_GRID| Number of the reference grid                                        41
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7663E-01     Volume (a.u.^3)     32326.3423
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         44
 PW_GRID| Number of the reference grid                                        41
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3547         Volume (a.u.^3)     32326.3423
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         41
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         42
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         43
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         44
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   14.9     0.00008608     -7650.1409010235 -7.65E+03
     2 OT DIIS     0.80E-01   25.6     0.00004058     -7650.1488370293 -7.94E-03
     3 OT DIIS     0.80E-01   25.7     0.00002573     -7650.1516115199 -2.77E-03
     4 OT DIIS     0.80E-01   25.6     0.00002170     -7650.1534742292 -1.86E-03
     5 OT DIIS     0.80E-01   25.6     0.00001722     -7650.1565299713 -3.06E-03
     6 OT DIIS     0.80E-01   25.6     0.00001426     -7650.1591200368 -2.59E-03
     7 OT DIIS     0.80E-01   25.7     0.00001226     -7650.1611385753 -2.02E-03
     8 OT DIIS     0.80E-01   25.9     0.00001104     -7650.1627321477 -1.59E-03
     9 OT DIIS     0.80E-01   25.6     0.00001051     -7650.1636302700 -8.98E-04
    10 OT DIIS     0.80E-01   25.8     0.00000973     -7650.1651679306 -1.54E-03

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000003552
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4494.02320317674821
  Hartree energy:                                            6463.84021248280260
  Exchange-correlation energy:                              -1320.26129522610518

  Total energy:                                             -7650.16516793062783

  outer SCF iter =    1 RMS gradient =   0.97E-05 energy =      -7650.1651679306
  outer SCF loop converged in   1 iterations or   10 steps


  Integrated absolute spin density  :                             162.8490128497
  Ideal and single determinant S**2 :                    2.000000      68.958963

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_10.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_10.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.925746     5.051241     1.023013     0.874505
       2     O        2         3.114105     3.402949    -0.517054    -0.288844
       3     O        2         3.015429     3.489330    -0.504759    -0.473901
       4     O        2         3.118297     3.397213    -0.515510    -0.278915
       5     O        2         3.074705     3.449952    -0.524657    -0.375247
       6     O        2         3.026618     3.482177    -0.508795    -0.455559
       7     O        2         3.173510     3.356275    -0.529784    -0.182765
       8     O        2         3.072717     3.450951    -0.523668    -0.378233
       9     O        2         3.202124     3.332958    -0.535082    -0.130834
      10     Ce       1         5.850169     5.100742     1.049089     0.749427
      11     Ce       1         5.931965     5.040909     1.027126     0.891056
      12     Ce       1         5.845781     5.099871     1.054348     0.745910
      13     Ce       1         5.922197     5.049500     1.028303     0.872697
      14     O        2         3.085666     3.440557    -0.526223    -0.354891
      15     O        2         3.051483     3.467285    -0.518768    -0.415802
      16     O        2         3.068150     3.454983    -0.523132    -0.386833
      17     O        2         3.063368     3.456977    -0.520345    -0.393609
      18     O        2         3.001384     3.498790    -0.500174    -0.497406
      19     O        2         3.092112     3.434040    -0.526152    -0.341929
      20     O        2         3.039317     3.472920    -0.512237    -0.433602
      21     O        2         3.055576     3.461924    -0.517501    -0.406348
      22     Ce       1         5.940294     5.036665     1.023041     0.903628
      23     Ce       1         5.942831     5.036777     1.020392     0.906054
      24     Ce       1         5.930524     5.040741     1.028735     0.889783
      25     Ce       1         5.931396     5.044568     1.024036     0.886829
      26     O        2         3.181854     3.353300    -0.535154    -0.171447
      27     O        2         3.268274     3.259857    -0.528130     0.008417
      28     O        2         3.066728     3.458260    -0.524988    -0.391532
      29     O        2         3.135406     3.390758    -0.526164    -0.255353
      30     O        2         3.178677     3.360011    -0.538688    -0.181333
      31     O        2         3.068665     3.452536    -0.521201    -0.383871
      32     O        2         3.186712     3.332861    -0.519573    -0.146150
      33     O        2         3.108926     3.406006    -0.514932    -0.297080
      34     Ce       1         5.858185     5.089161     1.052654     0.769024
      35     Ce       1         5.142579     5.783565     1.073856    -0.640985
      36     Ce       1         5.847494     5.103050     1.049456     0.744443
      37     Ce       1         5.843819     5.108158     1.048023     0.735661
      38     O        2         3.118499     3.402816    -0.521316    -0.284317
      39     O        2         3.144708     3.381977    -0.526685    -0.237269
      40     O        2         3.183505     3.348432    -0.531937    -0.164926
      41     O        2         3.147373     3.408524    -0.555897    -0.261151
      42     O        2         3.160319     3.373004    -0.533323    -0.212685
      43     O        2         3.111515     3.400806    -0.512322    -0.289291
      44     O        2         3.080550     3.444808    -0.525358    -0.364258
      45     O        2         3.069737     3.454411    -0.524149    -0.384674
      46     Ce       1         5.146210     5.778130     1.075660    -0.631919
      47     Ce       1         5.847773     5.084234     1.067992     0.763539
      48     Ce       1         5.993219     5.066105     0.940675     0.927114
      49     Ce       1         5.945900     5.036780     1.017320     0.909119
      50     O        2         3.014818     3.488589    -0.503407    -0.473771
      51     O        2         3.081432     3.443043    -0.524475    -0.361611
      52     O        2         3.045429     3.468214    -0.513644    -0.422785
      53     O        2         3.059399     3.460874    -0.520273    -0.401475
      54     O        2         3.061473     3.465731    -0.527204    -0.404258
      55     O        2         3.070480     3.454783    -0.525264    -0.384303
      56     O        2         3.157303     3.372997    -0.530300    -0.215694
      57     O        2         3.070640     3.453827    -0.524467    -0.383187
      58     Ce       1         5.854091     5.093499     1.052410     0.760592
      59     Ce       1         5.842365     5.096673     1.060962     0.745691
      60     Ce       1         5.846894     5.099127     1.053978     0.747767
      61     Ce       1         5.930146     5.042476     1.027378     0.887670
      62     O        2         3.131783     3.387248    -0.519032    -0.255465
      63     O        2         3.104545     3.459507    -0.564052    -0.354962
      64     O        2         3.175514     3.392078    -0.567592    -0.216564
      65     O        2         3.057916     3.491467    -0.549383    -0.433551
      66     O        2         3.224271     3.309234    -0.533506    -0.084963
      67     O        2         3.025842     3.479782    -0.505624    -0.453941
      68     O        2         3.157326     3.367213    -0.524540    -0.209887
      69     Ce       1         5.966392     5.090462     0.943146     0.875930
      70     Ce       1         5.981629     5.083154     0.935218     0.898475
      71     Ce       1         5.928997     5.030826     1.040177     0.898172
      72     Ce       1         5.867485     5.069524     1.062991     0.797961
      73     O        2         3.038440     3.475386    -0.513826    -0.436947
      74     O        2         3.112192     3.401949    -0.514141    -0.289756
      75     O        2         3.080897     3.443649    -0.524546    -0.362752
      76     O        2         3.142095     3.374391    -0.516486    -0.232296
      77     O        2         3.098251     3.420176    -0.518427    -0.321925
      78     O        2         3.090361     3.436602    -0.526963    -0.346241
      79     O        2         3.167474     3.365130    -0.532604    -0.197657
      80     O        2         3.178295     3.356783    -0.535078    -0.178488
      81     Ce       1         5.924102     5.046395     1.029504     0.877707
      82     Ce       1         5.169242     5.769964     1.060794    -0.600723
      83     Ce       1         5.932283     5.027276     1.040442     0.905007
      84     Ce       1         5.157357     5.780588     1.062055    -0.623231
      85     O        2         3.213645     3.321019    -0.534664    -0.107374
      86     O        2         2.990669     3.507119    -0.497788    -0.516450
      87     O        2         3.151324     3.376209    -0.527533    -0.224884
      88     O        2         3.153238     3.374418    -0.527656    -0.221179
      89     O        2         3.156680     3.375108    -0.531788    -0.218428
      90     O        2         3.188775     3.343820    -0.532595    -0.155045
      91     O        2         3.053257     3.465554    -0.518811    -0.412297
      92     O        2         3.084203     3.444669    -0.528872    -0.360466
      93     Ce       1         5.149290     5.784046     1.066664    -0.634756
      94     Ce       1         5.846069     5.103036     1.050895     0.743033
      95     Ce       1         5.839438     5.104726     1.055836     0.734711
      96     Ce       1         5.930215     5.048787     1.020999     0.881428
      97     O        2         3.091684     3.420825    -0.512509    -0.329141
      98     O        2         3.072610     3.452347    -0.524957    -0.379738
      99     O        2         3.119365     3.445247    -0.564612    -0.325882
     100     O        2         3.045346     3.469390    -0.514736    -0.424044
     101     O        2         3.063969     3.461814    -0.525784    -0.397845
     102     O        2         3.097586     3.431777    -0.529363    -0.334192
     103     O        2         3.075859     3.450931    -0.526790    -0.375072
     104     O        2         3.049473     3.458700    -0.508173    -0.409226
     105     Ce       1         5.864352     5.071047     1.064601     0.793305
     106     Ce       1         5.852602     5.092494     1.054904     0.760108
     107     Ce       1         5.847093     5.101703     1.051204     0.745391
     108     Ce       1         5.923151     5.049830     1.027019     0.873321
     109     O        2         3.169413     3.358212    -0.527625    -0.188798
     110     O        2         3.026098     3.480705    -0.506803    -0.454608
     111     O        2         3.102986     3.412079    -0.515065    -0.309093
     112     O        2         3.042983     3.469309    -0.512291    -0.426326
     113     O        2         3.077684     3.452394    -0.530078    -0.374711
     114     O        2         3.176112     3.355245    -0.531357    -0.179133
     115     O        2         3.075724     3.449108    -0.524832    -0.373384
     116     O        2         3.139983     3.389132    -0.529115    -0.249149
     117     Ce       1         5.931157     5.040191     1.028652     0.890966
     118     Ce       1         5.936252     5.038804     1.024944     0.897447
     119     Ce       1         5.854172     5.094158     1.051670     0.760015
     120     Ce       1         5.846886     5.102451     1.050663     0.744435
     121     O        2         3.034870     3.478256    -0.513126    -0.443386
     122     O        2         3.032798     3.479470    -0.512268    -0.446673
     123     O        2         3.077093     3.450516    -0.527609    -0.373422
     124     O        2         3.070532     3.450623    -0.521155    -0.380092
     125     O        2         3.074009     3.448510    -0.522519    -0.374500
     126     O        2         3.057840     3.464706    -0.522546    -0.406866
     127     O        2         3.073420     3.453266    -0.526686    -0.379846
     128     O        2         3.027367     3.481340    -0.508707    -0.453973
     129     Ce       1         5.863013     5.090641     1.046346     0.772372
     130     Ce       1         5.861049     5.087648     1.051303     0.773400
     131     Ce       1         5.862416     5.088759     1.048825     0.773657
     132     Ce       1         5.924877     5.047802     1.027322     0.877075
     133     O        2         3.063366     3.461529    -0.524895    -0.398164
     134     O        2         3.077541     3.450535    -0.528076    -0.372993
     135     O        2         3.045623     3.472905    -0.518528    -0.427281
     136     O        2         3.041912     3.471173    -0.513085    -0.429261
     137     O        2         3.059486     3.458139    -0.517625    -0.398653
     138     O        2         3.008084     3.496098    -0.504183    -0.488014
     139     O        2         3.030889     3.477985    -0.508875    -0.447096
     140     O        2         3.030271     3.479682    -0.509953    -0.449410
     141     Ce       1         5.864043     5.091532     1.044425     0.772512
     142     Ce       1         5.934215     5.041593     1.024192     0.892621
     143     Ce       1         5.940248     5.037599     1.022153     0.902649
     144     Ce       1         5.854960     5.082692     1.062347     0.772268
     145     O        2         3.174701     3.357175    -0.531876    -0.182475
     146     O        2         3.182355     3.348581    -0.530936    -0.166226
     147     O        2         2.988754     3.507249    -0.496003    -0.518496
     148     O        2         3.019092     3.487625    -0.506717    -0.468533
     149     O        2         3.031249     3.477345    -0.508595    -0.446096
     150     O        2         3.041396     3.473253    -0.514648    -0.431857
     151     O        2         3.183206     3.343308    -0.526514    -0.160102
     152     O        2         3.170561     3.361202    -0.531763    -0.190641
     153     Ce       1         5.941261     5.039295     1.019444     0.901967
     154     Ce       1         5.930496     5.043984     1.025520     0.886512
     155     Ce       1         5.852419     5.088009     1.059572     0.764410
     156     Ce       1         5.927948     5.047443     1.024608     0.880505
     157     O        2         3.035954     3.473873    -0.509828    -0.437919
     158     O        2         3.157183     3.369851    -0.527034    -0.212668
     159     O        2         3.082738     3.444327    -0.527065    -0.361589
     160     O        2         3.142016     3.381345    -0.523361    -0.239328
     161     O        2         3.100512     3.417987    -0.518499    -0.317475
     162     O        2         3.060473     3.462248    -0.522721    -0.401775
     163     O        2         3.186588     3.344950    -0.531538    -0.158362
     164     O        2         3.057492     3.463101    -0.520593    -0.405609
     165     Ce       1         5.851081     5.096372     1.052547     0.754710
     166     Ce       1         5.158334     5.777674     1.063991    -0.619340
     167     Ce       1         5.839957     5.110070     1.049973     0.729887
     168     Ce       1         5.931759     5.046790     1.021452     0.884969
     169     O        2         3.128130     3.396567    -0.524696    -0.268437
     170     O        2         3.099764     3.462733    -0.562497    -0.362968
     171     O        2         3.056401     3.465735    -0.522136    -0.409335
     172     O        2         3.090972     3.440045    -0.531017    -0.349073
     173     O        2         3.041930     3.479540    -0.521470    -0.437609
     174     O        2         3.056365     3.459095    -0.515460    -0.402730
     175     O        2         3.082588     3.440916    -0.523504    -0.358328
     176     O        2         3.028733     3.473535    -0.502268    -0.444803
     177     Ce       1         5.859732     5.094491     1.045778     0.765241
     178     Ce       1         5.862626     5.070553     1.066821     0.792073
     179     Ce       1         5.850306     5.098533     1.051161     0.751773
     180     Ce       1         5.962523     5.096315     0.941162     0.866208
     181     O        2         3.091558     3.420147    -0.511705    -0.328589
     182     O        2         3.168787     3.358922    -0.527709    -0.190136
     183     O        2         3.060161     3.456915    -0.517076    -0.396754
     184     O        2         3.126325     3.391015    -0.517340    -0.264690
     185     O        2         3.168163     3.362367    -0.530530    -0.194204
     186     O        2         3.086636     3.442977    -0.529613    -0.356341
     187     O        2         3.170755     3.358594    -0.529350    -0.187839
     188     O        2         3.021870     3.483233    -0.505103    -0.461363
     189     Ce       1         5.932807     5.039086     1.028107     0.893721
     190     Ce       1         5.167579     5.767954     1.064467    -0.600374
     191     Ce       1         5.839800     5.108972     1.051228     0.730828
     192     Ce       1         5.917903     5.048941     1.033156     0.868962
     193     O        2         3.204136     3.321370    -0.525506    -0.117234
     194     O        2         3.173247     3.358199    -0.531445    -0.184952
     195     O        2         3.166948     3.364213    -0.531161    -0.197266
     196     O        2         3.079666     3.446743    -0.526409    -0.367077
     197     O        2         3.058891     3.459655    -0.518546    -0.400764
     198     O        2         3.158218     3.368696    -0.526915    -0.210478
     199     O        2         3.151171     3.378031    -0.529202    -0.226860
     200     O        2         3.258220     3.275028    -0.533247    -0.016808
     201     Ce       1         5.860393     5.084904     1.054703     0.775489
     202     Ce       1         5.862452     5.085019     1.052528     0.777433
     203     Ce       1         5.840852     5.105057     1.054090     0.735795
     204     Ce       1         5.859738     5.075870     1.064393     0.783868
     205     O        2         3.089115     3.439828    -0.528943    -0.350713
     206     O        2         3.076626     3.449367    -0.525993    -0.372742
     207     O        2         3.166899     3.360592    -0.527491    -0.193693
     208     O        2         3.186322     3.346466    -0.532788    -0.160144
     209     O        2         3.169850     3.363436    -0.533286    -0.193586
     210     O        2         3.182260     3.353549    -0.535809    -0.171289
     211     O        2         3.081284     3.445325    -0.526609    -0.364040
     212     O        2         3.037591     3.469299    -0.506890    -0.431708
     213     Ce       1         5.157087     5.773944     1.068969    -0.616856
     214     Ce       1         5.850782     5.095538     1.053680     0.755245
     215     Ce       1         5.839161     5.100349     1.060490     0.738813
     216     Ce       1         5.931538     5.038510     1.029951     0.893028
     217     O        2         3.069589     3.454692    -0.524281    -0.385103
     218     O        2         3.075971     3.448173    -0.524144    -0.372202
     219     O        2         3.070592     3.452361    -0.522954    -0.381769
     220     O        2         3.057124     3.464333    -0.521457    -0.407209
     221     O        2         3.020838     3.485968    -0.506806    -0.465129
     222     O        2         3.057096     3.462182    -0.519278    -0.405086
     223     O        2         3.036576     3.472794    -0.509370    -0.436218
     224     O        2         3.070665     3.453451    -0.524116    -0.382786
     225     Ce       1         5.936634     5.034359     1.029007     0.902274
     226     Ce       1         5.856194     5.100186     1.043621     0.756008
     227     Ce       1         5.852588     5.098989     1.048423     0.753599
     228     Ce       1         5.863445     5.086996     1.049559     0.776449
     229     O        2         3.022389     3.488689    -0.511078    -0.466300
     230     O        2         3.037291     3.474069    -0.511361    -0.436778
     231     O        2         3.053057     3.468975    -0.522032    -0.415919
     232     O        2         3.051409     3.469313    -0.520723    -0.417904
     233     O        2         3.045661     3.468825    -0.514486    -0.423164
     234     O        2         3.018011     3.486721    -0.504732    -0.468711
     235     O        2         3.031128     3.480665    -0.511793    -0.449538
     236     O        2         3.051847     3.469760    -0.521607    -0.417913
     237     Ce       1         5.855027     5.096941     1.048032     0.758086
     238     Ce       1         5.941508     5.035410     1.023082     0.906098
     239     Ce       1         5.856875     5.100480     1.042646     0.756395
     240     Ce       1         5.926852     5.045063     1.028085     0.881789
     241     O        2         3.034954     3.480336    -0.515290    -0.445381
     242     O        2         3.068924     3.454147    -0.523071    -0.385222
     243     O        2         3.162313     3.371527    -0.533840    -0.209214
     244     O        2         3.179829     3.354059    -0.533888    -0.174230
     245     O        2         3.130422     3.386896    -0.517318    -0.256474
     246     O        2         3.134462     3.384206    -0.518667    -0.249744
     247     O        2         3.071505     3.452134    -0.523639    -0.380629
     248     O        2         3.053221     3.462910    -0.516132    -0.409689
     249     Ce       1         5.159039     5.778050     1.062912    -0.619011
     250     Ce       1         5.930542     5.039307     1.030151     0.891235
     251     Ce       1         5.853522     5.097415     1.049064     0.756107
     252     Ce       1         5.936118     5.042661     1.021221     0.893457
     253     O        2         3.076771     3.449152    -0.525923    -0.372381
     254     O        2         3.066439     3.456509    -0.522948    -0.390070
     255     O        2         3.035530     3.477077    -0.512607    -0.441547
     256     O        2         3.085553     3.443704    -0.529257    -0.358151
     257     O        2         3.192434     3.338695    -0.531129    -0.146261
     258     O        2         3.028281     3.479246    -0.507527    -0.450965
     259     O        2         3.010652     3.493612    -0.504264    -0.482960
     260     O        2         3.063764     3.457549    -0.521313    -0.393785
     261     Ce       1         5.852747     5.094162     1.053091     0.758584
     262     Ce       1         5.853112     5.095830     1.051059     0.757282
     263     Ce       1         5.938289     5.037874     1.023837     0.900415
     264     Ce       1         5.935852     5.038893     1.025255     0.896959
     265     O        2         3.046314     3.469285    -0.515599    -0.422970
     266     O        2         3.079945     3.448152    -0.528097    -0.368207
     267     O        2         3.037435     3.474440    -0.511875    -0.437005
     268     O        2         3.156949     3.371281    -0.528230    -0.214332
     269     O        2         3.086085     3.439939    -0.526023    -0.353854
     270     O        2         3.045524     3.471368    -0.516892    -0.425844
     271     O        2         3.044349     3.470986    -0.515335    -0.426637
     272     O        2         3.064016     3.459062    -0.523077    -0.395046
     273     Ce       1         5.851049     5.099974     1.048978     0.751075
     274     Ce       1         5.859329     5.091669     1.049002     0.767660
     275     Ce       1         5.930694     5.040976     1.028330     0.889718
     276     Ce       1         5.933358     5.043321     1.023320     0.890037
     277     O        2         3.031766     3.479161    -0.510927    -0.447396
     278     O        2         3.020392     3.490341    -0.510733    -0.469949
     279     O        2         3.073357     3.451382    -0.524739    -0.378025
     280     O        2         3.064411     3.455030    -0.519441    -0.390619
     281     O        2         3.097474     3.438628    -0.536102    -0.341154
     282     O        2         3.060828     3.460180    -0.521008    -0.399353
     283     O        2         3.067383     3.457946    -0.525329    -0.390563
     284     O        2         3.027044     3.482585    -0.509629    -0.455541
     285     Ce       1         5.852908     5.083924     1.063168     0.768985
     286     Ce       1         5.854732     5.092545     1.052722     0.762187
     287     Ce       1         5.862689     5.090126     1.047186     0.772563
     288     Ce       1         5.931823     5.045772     1.022405     0.886051
     289     O        2         3.023184     3.485935    -0.509119    -0.462751
     290     O        2         3.082861     3.443988    -0.526849    -0.361128
     291     O        2         3.144474     3.382633    -0.527107    -0.238159
     292     O        2         3.030532     3.479468    -0.510000    -0.448936
     293     O        2         3.090282     3.439856    -0.530138    -0.349575
     294     O        2         3.065182     3.458977    -0.524159    -0.393796
     295     O        2         3.037393     3.476446    -0.513840    -0.439053
     296     O        2         3.039469     3.477635    -0.517103    -0.438166
     297     Ce       1         5.853308     5.093822     1.052871     0.759486
     298     Ce       1         5.854018     5.093852     1.052130     0.760166
     299     Ce       1         5.860402     5.092007     1.047591     0.768395
     300     Ce       1         5.930866     5.047975     1.021158     0.882891
     301     O        2         3.022593     3.487350    -0.509942    -0.464757
     302     O        2         3.069194     3.453639    -0.522833    -0.384445
     303     O        2         3.027786     3.480208    -0.507993    -0.452422
     304     O        2         3.081643     3.446264    -0.527907    -0.364621
     305     O        2         3.028778     3.482212    -0.510990    -0.453434
     306     O        2         3.102246     3.414982    -0.517228    -0.312736
     307     O        2         3.077082     3.450677    -0.527759    -0.373595
     308     O        2         3.071719     3.455520    -0.527238    -0.383801
     309     Ce       1         5.931972     5.042452     1.025576     0.889520
     310     Ce       1         5.937461     5.035170     1.027369     0.902291
     311     Ce       1         5.853697     5.093648     1.052655     0.760049
     312     Ce       1         5.925407     5.041167     1.033426     0.884240
     313     O        2         3.104087     3.410834    -0.514921    -0.306747
     314     O        2         3.162163     3.370565    -0.532728    -0.208402
     315     O        2         3.075622     3.449888    -0.525510    -0.374266
     316     O        2         3.072432     3.450158    -0.522591    -0.377726
     317     O        2         3.044707     3.467584    -0.512291    -0.422877
     318     O        2         3.060129     3.460208    -0.520337    -0.400079
     319     O        2         3.174716     3.356724    -0.531440    -0.182009
     320     O        2         3.167189     3.364681    -0.531870    -0.197493
     321     Ce       1         5.933926     5.037649     1.028424     0.896277
     322     Ce       1         5.851213     5.095350     1.053437     0.755864
     323     Ce       1         5.848869     5.101962     1.049169     0.746907
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.731   5.946            0.785     -0.677
      2       O      2       6.000    2.708   2.956           -0.248      0.337
      3       O      2       6.000    2.626   3.034           -0.408      0.340
      4       O      2       6.000    2.711   2.951           -0.240      0.338
      5       O      2       6.000    2.674   2.999           -0.325      0.327
      6       O      2       6.000    2.635   3.028           -0.393      0.336
      7       O      2       6.000    2.757   2.916           -0.159      0.327
      8       O      2       6.000    2.673   3.000           -0.327      0.327
      9       O      2       6.000    2.782   2.897           -0.114      0.321
     10       Ce     1      12.000    6.659   5.999            0.661     -0.658
     11       Ce     1      12.000    6.734   5.934            0.800     -0.668
     12       Ce     1      12.000    6.660   5.988            0.672     -0.648
     13       Ce     1      12.000    6.726   5.946            0.780     -0.672
     14       O      2       6.000    2.682   2.989           -0.307      0.329
     15       O      2       6.000    2.654   3.014           -0.360      0.332
     16       O      2       6.000    2.669   3.004           -0.335      0.328
     17       O      2       6.000    2.666   3.005           -0.339      0.328
     18       O      2       6.000    2.616   3.044           -0.428      0.340
     19       O      2       6.000    2.686   2.982           -0.296      0.332
     20       O      2       6.000    2.645   3.019           -0.374      0.336
     21       O      2       6.000    2.657   3.009           -0.352      0.333
     22       Ce     1      12.000    6.734   5.940            0.794     -0.674
     23       Ce     1      12.000    6.735   5.942            0.793     -0.677
     24       Ce     1      12.000    6.729   5.934            0.795     -0.663
     25       Ce     1      12.000    6.731   5.940            0.791     -0.671
     26       O      2       6.000    2.762   2.911           -0.149      0.327
     27       O      2       6.000    2.841   2.836            0.005      0.324
     28       O      2       6.000    2.667   3.005           -0.339      0.328
     29       O      2       6.000    2.727   2.949           -0.222      0.324
     30       O      2       6.000    2.762   2.919           -0.157      0.320
     31       O      2       6.000    2.669   3.001           -0.332      0.331
     32       O      2       6.000    2.772   2.896           -0.125      0.332
     33       O      2       6.000    2.705   2.960           -0.255      0.335
     34       Ce     1      12.000    6.661   5.992            0.670     -0.653
     35       Ce     1      12.000    5.976   6.661           -0.685     -0.637
     36       Ce     1      12.000    6.653   6.002            0.651     -0.655
     37       Ce     1      12.000    6.656   6.004            0.652     -0.659
     38       O      2       6.000    2.707   2.953           -0.246      0.340
     39       O      2       6.000    2.732   2.938           -0.206      0.330
     40       O      2       6.000    2.767   2.911           -0.144      0.322
     41       O      2       6.000    2.740   2.967           -0.227      0.293
     42       O      2       6.000    2.745   2.929           -0.184      0.326
     43       O      2       6.000    2.706   2.954           -0.249      0.340
     44       O      2       6.000    2.676   2.992           -0.316      0.331
     45       O      2       6.000    2.670   3.003           -0.333      0.327
     46       Ce     1      12.000    5.975   6.659           -0.684     -0.634
     47       Ce     1      12.000    6.654   5.971            0.683     -0.625
     48       Ce     1      12.000    6.733   5.871            0.862     -0.603
     49       Ce     1      12.000    6.738   5.943            0.796     -0.681
     50       O      2       6.000    2.625   3.034           -0.409      0.341
     51       O      2       6.000    2.679   2.992           -0.313      0.329
     52       O      2       6.000    2.651   3.015           -0.364      0.333
     53       O      2       6.000    2.661   3.007           -0.346      0.333
     54       O      2       6.000    2.662   3.011           -0.349      0.327
     55       O      2       6.000    2.670   3.004           -0.333      0.326
     56       O      2       6.000    2.743   2.931           -0.188      0.327
     57       O      2       6.000    2.672   3.003           -0.331      0.326
     58       Ce     1      12.000    6.660   5.995            0.665     -0.655
     59       Ce     1      12.000    6.657   5.988            0.669     -0.645
     60       Ce     1      12.000    6.654   5.993            0.661     -0.647
     61       Ce     1      12.000    6.734   5.933            0.801     -0.666
     62       O      2       6.000    2.723   2.942           -0.219      0.334
     63       O      2       6.000    2.701   3.009           -0.309      0.290
     64       O      2       6.000    2.761   2.949           -0.189      0.290
     65       O      2       6.000    2.663   3.039           -0.376      0.299
     66       O      2       6.000    2.800   2.875           -0.075      0.326
     67       O      2       6.000    2.633   3.025           -0.391      0.342
     68       O      2       6.000    2.741   2.923           -0.182      0.335
     69       Ce     1      12.000    6.704   5.907            0.797     -0.611
     70       Ce     1      12.000    6.714   5.911            0.802     -0.625
     71       Ce     1      12.000    6.728   5.919            0.809     -0.648
     72       Ce     1      12.000    6.665   5.966            0.699     -0.632
     73       O      2       6.000    2.645   3.022           -0.377      0.334
     74       O      2       6.000    2.707   2.957           -0.250      0.335
     75       O      2       6.000    2.679   2.993           -0.314      0.327
     76       O      2       6.000    2.735   2.934           -0.199      0.332
     77       O      2       6.000    2.696   2.973           -0.277      0.331
     78       O      2       6.000    2.687   2.986           -0.299      0.327
     79       O      2       6.000    2.755   2.927           -0.172      0.319
     80       O      2       6.000    2.759   2.915           -0.156      0.326
     81       Ce     1      12.000    6.732   5.933            0.799     -0.665
     82       Ce     1      12.000    5.999   6.663           -0.664     -0.663
     83       Ce     1      12.000    6.730   5.916            0.815     -0.646
     84       Ce     1      12.000    5.988   6.666           -0.677     -0.654
     85       O      2       6.000    2.790   2.884           -0.094      0.326
     86       O      2       6.000    2.606   3.053           -0.447      0.341
     87       O      2       6.000    2.739   2.935           -0.195      0.326
     88       O      2       6.000    2.740   2.933           -0.192      0.327
     89       O      2       6.000    2.743   2.933           -0.190      0.324
     90       O      2       6.000    2.771   2.906           -0.135      0.323
     91       O      2       6.000    2.658   3.014           -0.356      0.329
     92       O      2       6.000    2.682   2.993           -0.311      0.324
     93       Ce     1      12.000    5.985   6.664           -0.679     -0.649
     94       Ce     1      12.000    6.648   6.006            0.642     -0.655
     95       Ce     1      12.000    6.654   5.992            0.662     -0.645
     96       Ce     1      12.000    6.727   5.950            0.777     -0.677
     97       O      2       6.000    2.687   2.969           -0.282      0.344
     98       O      2       6.000    2.674   3.001           -0.328      0.325
     99       O      2       6.000    2.713   2.996           -0.283      0.292
    100       O      2       6.000    2.649   3.016           -0.366      0.335
    101       O      2       6.000    2.665   3.008           -0.343      0.328
    102       O      2       6.000    2.690   2.980           -0.290      0.330
    103       O      2       6.000    2.675   3.000           -0.325      0.325
    104       O      2       6.000    2.652   3.004           -0.352      0.343
    105       Ce     1      12.000    6.661   5.966            0.695     -0.627
    106       Ce     1      12.000    6.656   5.993            0.662     -0.649
    107       Ce     1      12.000    6.651   6.002            0.649     -0.652
    108       Ce     1      12.000    6.729   5.937            0.793     -0.666
    109       O      2       6.000    2.754   2.917           -0.163      0.330
    110       O      2       6.000    2.634   3.027           -0.392      0.339
    111       O      2       6.000    2.700   2.966           -0.266      0.334
    112       O      2       6.000    2.649   3.016           -0.367      0.335
    113       O      2       6.000    2.676   3.001           -0.325      0.322
    114       O      2       6.000    2.761   2.918           -0.157      0.322
    115       O      2       6.000    2.675   2.998           -0.323      0.328
    116       O      2       6.000    2.729   2.945           -0.216      0.326
    117       Ce     1      12.000    6.729   5.933            0.796     -0.662
    118       Ce     1      12.000    6.735   5.934            0.801     -0.670
    119       Ce     1      12.000    6.657   5.996            0.662     -0.653
    120       Ce     1      12.000    6.661   5.994            0.667     -0.654
    121       O      2       6.000    2.641   3.024           -0.383      0.335
    122       O      2       6.000    2.640   3.026           -0.386      0.334
    123       O      2       6.000    2.675   2.999           -0.324      0.325
    124       O      2       6.000    2.668   2.997           -0.329      0.334
    125       O      2       6.000    2.672   2.996           -0.324      0.331
    126       O      2       6.000    2.659   3.012           -0.353      0.329
    127       O      2       6.000    2.672   3.002           -0.330      0.326
    128       O      2       6.000    2.636   3.027           -0.391      0.337
    129       Ce     1      12.000    6.659   6.001            0.658     -0.660
    130       Ce     1      12.000    6.658   5.994            0.664     -0.651
    131       Ce     1      12.000    6.661   5.991            0.670     -0.653
    132       Ce     1      12.000    6.727   5.943            0.783     -0.670
    133       O      2       6.000    2.665   3.011           -0.346      0.325
    134       O      2       6.000    2.676   2.999           -0.323      0.324
    135       O      2       6.000    2.650   3.020           -0.370      0.331
    136       O      2       6.000    2.647   3.017           -0.370      0.336
    137       O      2       6.000    2.660   3.005           -0.345      0.335
    138       O      2       6.000    2.620   3.042           -0.422      0.338
    139       O      2       6.000    2.638   3.023           -0.385      0.338
    140       O      2       6.000    2.638   3.026           -0.388      0.337
    141       Ce     1      12.000    6.657   6.001            0.656     -0.658
    142       Ce     1      12.000    6.730   5.940            0.789     -0.670
    143       Ce     1      12.000    6.732   5.943            0.789     -0.675
    144       Ce     1      12.000    6.660   5.970            0.690     -0.631
    145       O      2       6.000    2.757   2.915           -0.159      0.328
    146       O      2       6.000    2.766   2.910           -0.144      0.324
    147       O      2       6.000    2.606   3.053           -0.447      0.342
    148       O      2       6.000    2.630   3.034           -0.404      0.336
    149       O      2       6.000    2.639   3.023           -0.384      0.338
    150       O      2       6.000    2.648   3.020           -0.372      0.332
    151       O      2       6.000    2.764   2.903           -0.139      0.333
    152       O      2       6.000    2.757   2.921           -0.165      0.322
    153       Ce     1      12.000    6.731   5.948            0.783     -0.680
    154       Ce     1      12.000    6.734   5.940            0.794     -0.674
    155       Ce     1      12.000    6.651   5.986            0.665     -0.637
    156       Ce     1      12.000    6.729   5.945            0.783     -0.674
    157       O      2       6.000    2.641   3.019           -0.378      0.339
    158       O      2       6.000    2.745   2.930           -0.185      0.325
    159       O      2       6.000    2.679   2.992           -0.313      0.329
    160       O      2       6.000    2.732   2.940           -0.207      0.328
    161       O      2       6.000    2.697   2.970           -0.273      0.333
    162       O      2       6.000    2.661   3.010           -0.348      0.329
    163       O      2       6.000    2.767   2.905           -0.138      0.328
    164       O      2       6.000    2.660   3.012           -0.351      0.328
    165       Ce     1      12.000    6.653   6.001            0.652     -0.653
    166       Ce     1      12.000    5.995   6.662           -0.667     -0.657
    167       Ce     1      12.000    6.647   6.009            0.638     -0.655
    168       Ce     1      12.000    6.732   5.942            0.790     -0.674
    169       O      2       6.000    2.717   2.948           -0.231      0.335
    170       O      2       6.000    2.697   3.012           -0.315      0.291
    171       O      2       6.000    2.659   3.014           -0.355      0.327
    172       O      2       6.000    2.686   2.989           -0.303      0.325
    173       O      2       6.000    2.647   3.025           -0.378      0.329
    174       O      2       6.000    2.658   3.005           -0.347      0.337
    175       O      2       6.000    2.678   2.989           -0.311      0.333
    176       O      2       6.000    2.634   3.017           -0.383      0.349
    177       Ce     1      12.000    6.655   6.006            0.649     -0.662
    178       Ce     1      12.000    6.665   5.959            0.706     -0.623
    179       Ce     1      12.000    6.656   5.997            0.658     -0.653
    180       Ce     1      12.000    6.700   5.919            0.781     -0.619
    181       O      2       6.000    2.687   2.968           -0.281      0.344
    182       O      2       6.000    2.754   2.919           -0.165      0.328
    183       O      2       6.000    2.662   3.004           -0.342      0.335
    184       O      2       6.000    2.719   2.946           -0.227      0.335
    185       O      2       6.000    2.752   2.921           -0.169      0.326
    186       O      2       6.000    2.685   2.993           -0.308      0.322
    187       O      2       6.000    2.756   2.918           -0.162      0.326
    188       O      2       6.000    2.632   3.028           -0.396      0.340
    189       Ce     1      12.000    6.732   5.933            0.799     -0.664
    190       Ce     1      12.000    6.001   6.659           -0.658     -0.659
    191       Ce     1      12.000    6.648   6.002            0.646     -0.651
    192       Ce     1      12.000    6.733   5.929            0.804     -0.661
    193       O      2       6.000    2.786   2.886           -0.100      0.328
    194       O      2       6.000    2.757   2.918           -0.161      0.324
    195       O      2       6.000    2.752   2.923           -0.171      0.325
    196       O      2       6.000    2.677   2.994           -0.317      0.329
    197       O      2       6.000    2.660   3.006           -0.346      0.334
    198       O      2       6.000    2.745   2.927           -0.182      0.328
    199       O      2       6.000    2.738   2.935           -0.197      0.326
    200       O      2       6.000    2.830   2.846           -0.016      0.324
    201       Ce     1      12.000    6.664   5.981            0.683     -0.646
    202       Ce     1      12.000    6.668   5.984            0.683     -0.652
    203       Ce     1      12.000    6.652   5.995            0.657     -0.647
    204       Ce     1      12.000    6.669   5.959            0.710     -0.627
    205       O      2       6.000    2.684   2.987           -0.303      0.329
    206       O      2       6.000    2.675   2.998           -0.323      0.327
    207       O      2       6.000    2.753   2.922           -0.168      0.325
    208       O      2       6.000    2.768   2.907           -0.140      0.325
    209       O      2       6.000    2.753   2.921           -0.168      0.326
    210       O      2       6.000    2.765   2.914           -0.149      0.321
    211       O      2       6.000    2.679   2.994           -0.315      0.327
    212       O      2       6.000    2.642   3.014           -0.372      0.344
    213       Ce     1      12.000    5.990   6.660           -0.670     -0.650
    214       Ce     1      12.000    6.657   5.999            0.658     -0.656
    215       Ce     1      12.000    6.659   5.985            0.674     -0.644
    216       Ce     1      12.000    6.738   5.924            0.814     -0.661
    217       O      2       6.000    2.669   3.003           -0.334      0.329
    218       O      2       6.000    2.674   2.997           -0.322      0.329
    219       O      2       6.000    2.671   3.001           -0.330      0.329
    220       O      2       6.000    2.659   3.013           -0.354      0.328
    221       O      2       6.000    2.630   3.031           -0.401      0.339
    222       O      2       6.000    2.659   3.009           -0.350      0.332
    223       O      2       6.000    2.643   3.019           -0.376      0.338
    224       O      2       6.000    2.670   3.001           -0.332      0.329
    225       Ce     1      12.000    6.737   5.928            0.809     -0.665
    226       Ce     1      12.000    6.651   6.013            0.638     -0.664
    227       Ce     1      12.000    6.654   6.003            0.652     -0.657
    228       Ce     1      12.000    6.668   5.987            0.680     -0.655
    229       O      2       6.000    2.630   3.034           -0.404      0.336
    230       O      2       6.000    2.642   3.019           -0.377      0.338
    231       O      2       6.000    2.656   3.017           -0.361      0.327
    232       O      2       6.000    2.654   3.017           -0.363      0.329
    233       O      2       6.000    2.650   3.015           -0.365      0.335
    234       O      2       6.000    2.628   3.032           -0.404      0.340
    235       O      2       6.000    2.639   3.027           -0.388      0.334
    236       O      2       6.000    2.655   3.018           -0.363      0.327
    237       Ce     1      12.000    6.651   6.011            0.640     -0.663
    238       Ce     1      12.000    6.734   5.938            0.796     -0.671
    239       Ce     1      12.000    6.650   6.015            0.635     -0.665
    240       Ce     1      12.000    6.730   5.941            0.789     -0.671
    241       O      2       6.000    2.641   3.026           -0.385      0.333
    242       O      2       6.000    2.669   3.002           -0.333      0.329
    243       O      2       6.000    2.749   2.931           -0.182      0.320
    244       O      2       6.000    2.763   2.914           -0.151      0.323
    245       O      2       6.000    2.722   2.943           -0.220      0.335
    246       O      2       6.000    2.725   2.940           -0.215      0.334
    247       O      2       6.000    2.670   3.000           -0.329      0.330
    248       O      2       6.000    2.655   3.009           -0.354      0.337
    249       Ce     1      12.000    5.995   6.662           -0.667     -0.658
    250       Ce     1      12.000    6.732   5.934            0.797     -0.666
    251       Ce     1      12.000    6.653   6.002            0.652     -0.655
    252       Ce     1      12.000    6.731   5.949            0.782     -0.680
    253       O      2       6.000    2.675   2.997           -0.322      0.327
    254       O      2       6.000    2.668   3.005           -0.337      0.327
    255       O      2       6.000    2.642   3.023           -0.381      0.335
    256       O      2       6.000    2.682   2.992           -0.310      0.326
    257       O      2       6.000    2.772   2.901           -0.128      0.327
    258       O      2       6.000    2.636   3.026           -0.389      0.338
    259       O      2       6.000    2.622   3.040           -0.418      0.338
    260       O      2       6.000    2.665   3.006           -0.341      0.329
    261       Ce     1      12.000    6.659   5.991            0.668     -0.650
    262       Ce     1      12.000    6.656   6.001            0.656     -0.657
    263       Ce     1      12.000    6.730   5.940            0.791     -0.670
    264       Ce     1      12.000    6.730   5.942            0.788     -0.672
    265       O      2       6.000    2.651   3.016           -0.365      0.333
    266       O      2       6.000    2.678   2.997           -0.319      0.325
    267       O      2       6.000    2.644   3.021           -0.378      0.335
    268       O      2       6.000    2.744   2.930           -0.186      0.327
    269       O      2       6.000    2.681   2.987           -0.306      0.332
    270       O      2       6.000    2.650   3.017           -0.367      0.332
    271       O      2       6.000    2.649   3.017           -0.368      0.334
    272       O      2       6.000    2.665   3.007           -0.342      0.328
    273       Ce     1      12.000    6.651   6.002            0.649     -0.654
    274       Ce     1      12.000    6.661   5.994            0.667     -0.655
    275       Ce     1      12.000    6.731   5.937            0.794     -0.668
    276       Ce     1      12.000    6.728   5.944            0.783     -0.672
    277       O      2       6.000    2.639   3.025           -0.387      0.336
    278       O      2       6.000    2.630   3.037           -0.406      0.333
    279       O      2       6.000    2.673   3.000           -0.326      0.327
    280       O      2       6.000    2.665   3.003           -0.338      0.332
    281       O      2       6.000    2.691   2.987           -0.295      0.322
    282       O      2       6.000    2.663   3.008           -0.345      0.329
    283       O      2       6.000    2.667   3.006           -0.339      0.327
    284       O      2       6.000    2.637   3.029           -0.393      0.334
    285       Ce     1      12.000    6.654   5.981            0.673     -0.634
    286       Ce     1      12.000    6.659   5.995            0.663     -0.654
    287       Ce     1      12.000    6.657   5.996            0.662     -0.653
    288       Ce     1      12.000    6.730   5.945            0.785     -0.676
    289       O      2       6.000    2.632   3.032           -0.400      0.335
    290       O      2       6.000    2.680   2.992           -0.313      0.328
    291       O      2       6.000    2.733   2.939           -0.207      0.328
    292       O      2       6.000    2.638   3.026           -0.388      0.336
    293       O      2       6.000    2.686   2.988           -0.302      0.326
    294       O      2       6.000    2.665   3.006           -0.342      0.329
    295       O      2       6.000    2.643   3.022           -0.379      0.335
    296       O      2       6.000    2.646   3.026           -0.380      0.328
    297       Ce     1      12.000    6.663   5.988            0.675     -0.651
    298       Ce     1      12.000    6.656   6.005            0.651     -0.661
    299       Ce     1      12.000    6.661   5.994            0.668     -0.655
    300       Ce     1      12.000    6.731   5.949            0.782     -0.679
    301       O      2       6.000    2.630   3.032           -0.402      0.337
    302       O      2       6.000    2.669   3.001           -0.332      0.329
    303       O      2       6.000    2.635   3.025           -0.390      0.340
    304       O      2       6.000    2.680   2.995           -0.315      0.324
    305       O      2       6.000    2.637   3.029           -0.392      0.333
    306       O      2       6.000    2.700   2.969           -0.269      0.332
    307       O      2       6.000    2.674   2.998           -0.324      0.328
    308       O      2       6.000    2.670   3.003           -0.333      0.327
    309       Ce     1      12.000    6.732   5.939            0.792     -0.671
    310       Ce     1      12.000    6.729   5.937            0.792     -0.667
    311       Ce     1      12.000    6.653   5.995            0.658     -0.648
    312       Ce     1      12.000    6.731   5.926            0.805     -0.657
    313       O      2       6.000    2.700   2.964           -0.264      0.335
    314       O      2       6.000    2.747   2.929           -0.182      0.325
    315       O      2       6.000    2.674   2.998           -0.324      0.327
    316       O      2       6.000    2.671   2.997           -0.326      0.332
    317       O      2       6.000    2.648   3.012           -0.365      0.340
    318       O      2       6.000    2.662   3.008           -0.346      0.330
    319       O      2       6.000    2.759   2.917           -0.158      0.325
    320       O      2       6.000    2.752   2.924           -0.172      0.324
    321       Ce     1      12.000    6.732   5.935            0.797     -0.667
    322       Ce     1      12.000    6.658   5.988            0.670     -0.645
    323       Ce     1      12.000    6.650   6.008            0.642     -0.658

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.166792595546212

 --------  Informations at step =    10 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1667925955
  Internal Pressure [bar]    =     -2065.2930170328
  Real energy change         =        -0.0047329418
  Predicted change in energy =        -0.0019046655
  Scaling factor             =         0.0000000000
  Step size                  =         0.0391184815
  Trust radius               =         1.8897261329
  Decrease in energy         =                  YES
  Used time                  =              342.162

  Convergence check :
  Max. step size             =         0.0391184815
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0046201422
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0077385026
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009434964
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -2066.3062670328
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4789.562305
 CELL| Vector a [angstrom]:      16.859     0.000     0.000   |a| =    16.858737
 CELL| Vector b [angstrom]:      -0.020    16.843     0.000   |b| =    16.842952
 CELL| Vector c [angstrom]:       0.029     0.029    16.868   |c| =    16.867634
 CELL| Angle (b,c), alpha [degree]:                                    89.901504
 CELL| Angle (a,c), beta  [degree]:                                    89.902624
 CELL| Angle (a,b), gamma [degree]:                                    90.067844
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1948092          cutoff [a.u.]          250.00
 count for grid        2:        1173258          cutoff [a.u.]           83.33
 count for grid        3:         897495          cutoff [a.u.]           27.78
 count for grid        4:         573764          cutoff [a.u.]            9.26
 total gridlevel count  :        4592609

 PW_GRID| Information for grid number                                         45
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2338E-02     Volume (a.u.^3)     32321.5689
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         46
 PW_GRID| Number of the reference grid                                        45
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1314E-01     Volume (a.u.^3)     32321.5689
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         47
 PW_GRID| Number of the reference grid                                        45
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7661E-01     Volume (a.u.^3)     32321.5689
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         48
 PW_GRID| Number of the reference grid                                        45
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3547         Volume (a.u.^3)     32321.5689
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         45
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         46
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         47
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         48
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   15.1     0.00011296     -7650.1272052192 -7.65E+03
     2 OT DIIS     0.80E-01   25.6     0.00004960     -7650.1405265258 -1.33E-02
     3 OT DIIS     0.80E-01   25.6     0.00003045     -7650.1444737841 -3.95E-03
     4 OT DIIS     0.80E-01   25.6     0.00002488     -7650.1469822780 -2.51E-03
     5 OT DIIS     0.80E-01   25.6     0.00001932     -7650.1506805532 -3.70E-03
     6 OT DIIS     0.80E-01   25.6     0.00001566     -7650.1536997989 -3.02E-03
     7 OT DIIS     0.80E-01   25.6     0.00001344     -7650.1559000320 -2.20E-03
     8 OT DIIS     0.80E-01   25.8     0.00001205     -7650.1576642697 -1.76E-03
     9 OT DIIS     0.80E-01   25.7     0.00001142     -7650.1587482281 -1.08E-03
    10 OT DIIS     0.80E-01   25.7     0.00001056     -7650.1604846778 -1.74E-03
    11 OT DIIS     0.80E-01   26.2     0.00000995     -7650.1620380245 -1.55E-03

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


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000003432
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4493.89404684603232
  Hartree energy:                                            6463.96245699468727
  Exchange-correlation energy:                              -1320.25125350118242

  Total energy:                                             -7650.16203802453856

  outer SCF iter =    1 RMS gradient =   0.99E-05 energy =      -7650.1620380245
  outer SCF loop converged in   1 iterations or   11 steps


  Integrated absolute spin density  :                             162.4678549863
  Ideal and single determinant S**2 :                    2.000000      68.732743

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_11.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_11.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.925210     5.051922     1.022868     0.873288
       2     O        2         3.117984     3.400241    -0.518225    -0.282257
       3     O        2         3.014046     3.489900    -0.503947    -0.475854
       4     O        2         3.121670     3.394214    -0.515883    -0.272544
       5     O        2         3.069500     3.453303    -0.522803    -0.383804
       6     O        2         3.027388     3.481261    -0.508650    -0.453873
       7     O        2         3.172196     3.357720    -0.529917    -0.185524
       8     O        2         3.075945     3.448580    -0.524525    -0.372635
       9     O        2         3.207334     3.329483    -0.536817    -0.122149
      10     Ce       1         5.847458     5.103738     1.048804     0.743719
      11     Ce       1         5.931228     5.042076     1.026695     0.889152
      12     Ce       1         5.842523     5.102788     1.054688     0.739735
      13     Ce       1         5.920645     5.049765     1.029589     0.870880
      14     O        2         3.086886     3.439827    -0.526713    -0.352941
      15     O        2         3.050903     3.467244    -0.518147    -0.416342
      16     O        2         3.068304     3.455458    -0.523761    -0.387154
      17     O        2         3.059672     3.459561    -0.519233    -0.399889
      18     O        2         3.002720     3.497748    -0.500468    -0.495027
      19     O        2         3.090035     3.435442    -0.525477    -0.345406
      20     O        2         3.041520     3.471123    -0.512643    -0.429603
      21     O        2         3.056651     3.461232    -0.517883    -0.404580
      22     Ce       1         5.940605     5.036525     1.022870     0.904080
      23     Ce       1         5.942395     5.037306     1.020299     0.905089
      24     Ce       1         5.929336     5.041981     1.028683     0.887355
      25     Ce       1         5.929908     5.045659     1.024433     0.884249
      26     O        2         3.185466     3.350329    -0.535795    -0.164863
      27     O        2         3.265664     3.262111    -0.527775     0.003552
      28     O        2         3.070128     3.455882    -0.526010    -0.385754
      29     O        2         3.142966     3.384926    -0.527892    -0.241960
      30     O        2         3.170544     3.367861    -0.538405    -0.197317
      31     O        2         3.065249     3.454652    -0.519901    -0.389403
      32     O        2         3.196496     3.323806    -0.520302    -0.127310
      33     O        2         3.106320     3.407621    -0.513941    -0.301301
      34     Ce       1         5.853630     5.091600     1.054770     0.762030
      35     Ce       1         5.142360     5.783904     1.073735    -0.641544
      36     Ce       1         5.844903     5.104970     1.050128     0.739933
      37     Ce       1         5.845901     5.107137     1.046962     0.738764
      38     O        2         3.114121     3.406707    -0.520829    -0.292586
      39     O        2         3.141538     3.383924    -0.525462    -0.242386
      40     O        2         3.192747     3.339759    -0.532506    -0.147012
      41     O        2         3.149264     3.407535    -0.556799    -0.258271
      42     O        2         3.162092     3.372854    -0.534946    -0.210762
      43     O        2         3.114074     3.398616    -0.512690    -0.284542
      44     O        2         3.076196     3.447151    -0.523346    -0.370955
      45     O        2         3.069503     3.454511    -0.524014    -0.385008
      46     Ce       1         5.146430     5.777819     1.075751    -0.631389
      47     Ce       1         5.844163     5.087644     1.068193     0.756519
      48     Ce       1         5.995101     5.064134     0.940765     0.930967
      49     Ce       1         5.946539     5.036158     1.017302     0.910381
      50     O        2         3.018937     3.485749    -0.504687    -0.466812
      51     O        2         3.082750     3.442337    -0.525087    -0.359587
      52     O        2         3.044395     3.468441    -0.512836    -0.424046
      53     O        2         3.060090     3.459947    -0.520037    -0.399857
      54     O        2         3.058500     3.467349    -0.525850    -0.408849
      55     O        2         3.072094     3.453110    -0.525203    -0.381016
      56     O        2         3.159976     3.370204    -0.530180    -0.210228
      57     O        2         3.067545     3.455906    -0.523452    -0.388361
      58     Ce       1         5.851770     5.095133     1.053096     0.756637
      59     Ce       1         5.842912     5.097243     1.059845     0.745669
      60     Ce       1         5.849248     5.097454     1.053299     0.751794
      61     Ce       1         5.928448     5.044591     1.026961     0.883858
      62     O        2         3.127730     3.391322    -0.519052    -0.263592
      63     O        2         3.115143     3.451860    -0.567003    -0.336717
      64     O        2         3.177244     3.390070    -0.567314    -0.212826
      65     O        2         3.068391     3.483336    -0.551727    -0.414945
      66     O        2         3.220476     3.310796    -0.531272    -0.090320
      67     O        2         3.030523     3.476375    -0.506898    -0.445852
      68     O        2         3.156191     3.368012    -0.524203    -0.211821
      69     Ce       1         5.969383     5.087930     0.942688     0.881453
      70     Ce       1         5.985682     5.078948     0.935369     0.906734
      71     Ce       1         5.927580     5.032335     1.040085     0.895245
      72     Ce       1         5.865177     5.070996     1.063827     0.794181
      73     O        2         3.041433     3.472795    -0.514228    -0.431361
      74     O        2         3.118617     3.397243    -0.515860    -0.278626
      75     O        2         3.079908     3.444400    -0.524308    -0.364492
      76     O        2         3.142304     3.374226    -0.516529    -0.231922
      77     O        2         3.100421     3.418539    -0.518960    -0.318118
      78     O        2         3.082843     3.441296    -0.524139    -0.358453
      79     O        2         3.165620     3.366357    -0.531977    -0.200736
      80     O        2         3.179043     3.356527    -0.535570    -0.177484
      81     Ce       1         5.924503     5.047573     1.027924     0.876930
      82     Ce       1         5.168501     5.770370     1.061129    -0.601869
      83     Ce       1         5.929295     5.029409     1.041295     0.899886
      84     Ce       1         5.157919     5.779923     1.062158    -0.622003
      85     O        2         3.212221     3.321590    -0.533810    -0.109369
      86     O        2         2.990320     3.507154    -0.497474    -0.516833
      87     O        2         3.153081     3.374648    -0.527729    -0.221567
      88     O        2         3.147313     3.379653    -0.526966    -0.232340
      89     O        2         3.148711     3.382178    -0.530890    -0.233467
      90     O        2         3.187076     3.345040    -0.532116    -0.157964
      91     O        2         3.054140     3.464770    -0.518910    -0.410630
      92     O        2         3.085167     3.443813    -0.528980    -0.358647
      93     Ce       1         5.150259     5.783010     1.066731    -0.632751
      94     Ce       1         5.845569     5.102436     1.051995     0.743133
      95     Ce       1         5.837349     5.106383     1.056268     0.730966
      96     Ce       1         5.930000     5.049618     1.020381     0.880382
      97     O        2         3.086613     3.425773    -0.512387    -0.339160
      98     O        2         3.072457     3.451888    -0.524345    -0.379431
      99     O        2         3.124788     3.440532    -0.565320    -0.315745
     100     O        2         3.048674     3.466840    -0.515515    -0.418166
     101     O        2         3.065020     3.460303    -0.525323    -0.395283
     102     O        2         3.093331     3.434482    -0.527813    -0.341151
     103     O        2         3.078803     3.448886    -0.527689    -0.370082
     104     O        2         3.047938     3.459898    -0.507837    -0.411960
     105     Ce       1         5.863395     5.072681     1.063924     0.790714
     106     Ce       1         5.849125     5.095846     1.055029     0.753279
     107     Ce       1         5.846909     5.102474     1.050617     0.744434
     108     Ce       1         5.923417     5.050504     1.026079     0.872913
     109     O        2         3.165380     3.361622    -0.527001    -0.196242
     110     O        2         3.024565     3.481411    -0.505976    -0.456846
     111     O        2         3.104008     3.410662    -0.514670    -0.306654
     112     O        2         3.045186     3.467743    -0.512929    -0.422556
     113     O        2         3.077528     3.452298    -0.529826    -0.374770
     114     O        2         3.172899     3.357608    -0.530507    -0.184709
     115     O        2         3.072890     3.451378    -0.524268    -0.378488
     116     O        2         3.146190     3.384240    -0.530429    -0.238050
     117     Ce       1         5.929970     5.042082     1.027949     0.887888
     118     Ce       1         5.936354     5.038761     1.024885     0.897593
     119     Ce       1         5.852032     5.095564     1.052403     0.756468
     120     Ce       1         5.845469     5.103014     1.051517     0.742455
     121     O        2         3.037654     3.476097    -0.513751    -0.438443
     122     O        2         3.030755     3.481287    -0.512043    -0.450532
     123     O        2         3.080603     3.448086    -0.528689    -0.367483
     124     O        2         3.071051     3.450727    -0.521778    -0.379676
     125     O        2         3.066105     3.453591    -0.519696    -0.387485
     126     O        2         3.062225     3.461808    -0.524033    -0.399583
     127     O        2         3.071833     3.454145    -0.525979    -0.382312
     128     O        2         3.027104     3.482011    -0.509115    -0.454907
     129     Ce       1         5.859069     5.093235     1.047696     0.765834
     130     Ce       1         5.859645     5.088105     1.052250     0.771539
     131     Ce       1         5.859388     5.091000     1.049612     0.768388
     132     Ce       1         5.926200     5.046513     1.027287     0.879687
     133     O        2         3.060095     3.463545    -0.523639    -0.403450
     134     O        2         3.075057     3.452246    -0.527303    -0.377189
     135     O        2         3.043225     3.473800    -0.517025    -0.430574
     136     O        2         3.044680     3.468630    -0.513310    -0.423950
     137     O        2         3.064806     3.454033    -0.518839    -0.389227
     138     O        2         3.010729     3.494115    -0.504844    -0.483387
     139     O        2         3.038422     3.473198    -0.511620    -0.434775
     140     O        2         3.030767     3.479140    -0.509907    -0.448373
     141     Ce       1         5.859064     5.096012     1.044924     0.763052
     142     Ce       1         5.932559     5.043732     1.023708     0.888827
     143     Ce       1         5.940527     5.037115     1.022358     0.903413
     144     Ce       1         5.851548     5.084801     1.063650     0.766747
     145     O        2         3.169501     3.362558    -0.532059    -0.193057
     146     O        2         3.185184     3.346062    -0.531246    -0.160879
     147     O        2         2.991189     3.505213    -0.496402    -0.514024
     148     O        2         3.021957     3.485591    -0.507548    -0.463635
     149     O        2         3.031226     3.477374    -0.508600    -0.446147
     150     O        2         3.039872     3.473994    -0.513866    -0.434122
     151     O        2         3.187418     3.339501    -0.526919    -0.152083
     152     O        2         3.166911     3.363964    -0.530875    -0.197053
     153     Ce       1         5.940393     5.039921     1.019686     0.900472
     154     Ce       1         5.930622     5.045348     1.024030     0.885274
     155     Ce       1         5.851268     5.087939     1.060793     0.763330
     156     Ce       1         5.927920     5.048115     1.023964     0.879805
     157     O        2         3.035034     3.474631    -0.509665    -0.439597
     158     O        2         3.155145     3.372447    -0.527592    -0.217302
     159     O        2         3.080207     3.445891    -0.526098    -0.365684
     160     O        2         3.149433     3.375137    -0.524570    -0.225704
     161     O        2         3.101827     3.416173    -0.518000    -0.314346
     162     O        2         3.066924     3.457888    -0.524813    -0.390964
     163     O        2         3.185382     3.346291    -0.531673    -0.160909
     164     O        2         3.057214     3.463637    -0.520851    -0.406423
     165     Ce       1         5.848414     5.099543     1.052043     0.748871
     166     Ce       1         5.157810     5.777777     1.064413    -0.619967
     167     Ce       1         5.836180     5.112432     1.051388     0.723749
     168     Ce       1         5.930891     5.047770     1.021339     0.883121
     169     O        2         3.127286     3.398891    -0.526177    -0.271605
     170     O        2         3.105972     3.457654    -0.563626    -0.351683
     171     O        2         3.063367     3.460641    -0.524008    -0.397274
     172     O        2         3.089719     3.440516    -0.530235    -0.350797
     173     O        2         3.044712     3.476885    -0.521597    -0.432172
     174     O        2         3.059329     3.456965    -0.516294    -0.397636
     175     O        2         3.083198     3.440166    -0.523364    -0.356968
     176     O        2         3.025615     3.476069    -0.501684    -0.450454
     177     Ce       1         5.857191     5.096110     1.046700     0.761081
     178     Ce       1         5.861441     5.071518     1.067040     0.789923
     179     Ce       1         5.848270     5.100640     1.051090     0.747630
     180     Ce       1         5.964597     5.094355     0.941048     0.870242
     181     O        2         3.088145     3.423985    -0.512130    -0.335841
     182     O        2         3.168218     3.360070    -0.528288    -0.191851
     183     O        2         3.049350     3.463770    -0.513121    -0.414420
     184     O        2         3.133491     3.384751    -0.518242    -0.251260
     185     O        2         3.165464     3.364361    -0.529825    -0.198898
     186     O        2         3.087552     3.441935    -0.529487    -0.354383
     187     O        2         3.165912     3.362036    -0.527948    -0.196123
     188     O        2         3.021461     3.483427    -0.504888    -0.461966
     189     Ce       1         5.932303     5.040527     1.027170     0.891776
     190     Ce       1         5.168473     5.766819     1.064709    -0.598346
     191     Ce       1         5.838431     5.110056     1.051513     0.728375
     192     Ce       1         5.917755     5.049612     1.032632     0.868143
     193     O        2         3.211397     3.315513    -0.526910    -0.104117
     194     O        2         3.179220     3.353361    -0.532581    -0.174140
     195     O        2         3.172534     3.360138    -0.532672    -0.187603
     196     O        2         3.078751     3.446981    -0.525733    -0.368230
     197     O        2         3.057313     3.460459    -0.517772    -0.403146
     198     O        2         3.159008     3.369104    -0.528112    -0.210096
     199     O        2         3.149747     3.378795    -0.528542    -0.229048
     200     O        2         3.258616     3.272876    -0.531493    -0.014260
     201     Ce       1         5.857092     5.086802     1.056106     0.770290
     202     Ce       1         5.863430     5.084987     1.051583     0.778444
     203     Ce       1         5.840366     5.105113     1.054521     0.735253
     204     Ce       1         5.861081     5.075484     1.063435     0.785597
     205     O        2         3.088353     3.440112    -0.528466    -0.351759
     206     O        2         3.078107     3.447907    -0.526014    -0.369800
     207     O        2         3.165731     3.360547    -0.526278    -0.194817
     208     O        2         3.178533     3.352459    -0.530992    -0.173926
     209     O        2         3.172036     3.361285    -0.533321    -0.189249
     210     O        2         3.179287     3.356494    -0.535781    -0.177208
     211     O        2         3.080711     3.445287    -0.525998    -0.364576
     212     O        2         3.038148     3.469282    -0.507430    -0.431134
     213     Ce       1         5.158622     5.772845     1.068533    -0.614223
     214     Ce       1         5.850452     5.095777     1.053771     0.754675
     215     Ce       1         5.837275     5.102310     1.060415     0.734965
     216     Ce       1         5.929668     5.040897     1.029435     0.888771
     217     O        2         3.076221     3.450131    -0.526352    -0.373910
     218     O        2         3.075975     3.447634    -0.523609    -0.371658
     219     O        2         3.069048     3.452797    -0.521845    -0.383749
     220     O        2         3.058598     3.463248    -0.521846    -0.404650
     221     O        2         3.023603     3.483993    -0.507596    -0.460390
     222     O        2         3.057932     3.460905    -0.518837    -0.402973
     223     O        2         3.034586     3.473925    -0.508510    -0.439339
     224     O        2         3.073578     3.451216    -0.524794    -0.377638
     225     Ce       1         5.935266     5.036372     1.028362     0.898894
     226     Ce       1         5.854959     5.101474     1.043568     0.753485
     227     Ce       1         5.851760     5.099283     1.048957     0.752477
     228     Ce       1         5.863215     5.087579     1.049206     0.775636
     229     O        2         3.026945     3.485306    -0.512251    -0.458361
     230     O        2         3.037372     3.474045    -0.511418    -0.436673
     231     O        2         3.056292     3.466065    -0.522357    -0.409773
     232     O        2         3.049658     3.470117    -0.519774    -0.420459
     233     O        2         3.051281     3.465034    -0.516315    -0.413753
     234     O        2         3.020509     3.484913    -0.505422    -0.464405
     235     O        2         3.032543     3.479606    -0.512150    -0.447063
     236     O        2         3.058322     3.464931    -0.523253    -0.406608
     237     Ce       1         5.853696     5.098921     1.047383     0.754776
     238     Ce       1         5.941093     5.036532     1.022375     0.904561
     239     Ce       1         5.852551     5.101996     1.045453     0.750556
     240     Ce       1         5.925936     5.046818     1.027246     0.879117
     241     O        2         3.039030     3.476909    -0.515939    -0.437880
     242     O        2         3.067878     3.455005    -0.522882    -0.387127
     243     O        2         3.163039     3.369752    -0.532791    -0.206713
     244     O        2         3.175531     3.357983    -0.533514    -0.182453
     245     O        2         3.125081     3.391342    -0.516423    -0.266261
     246     O        2         3.140888     3.379399    -0.520287    -0.238512
     247     O        2         3.071607     3.452309    -0.523915    -0.380702
     248     O        2         3.057884     3.459538    -0.517423    -0.401654
     249     Ce       1         5.159981     5.776528     1.063491    -0.616547
     250     Ce       1         5.930459     5.039795     1.029746     0.890664
     251     Ce       1         5.849645     5.099571     1.050784     0.750074
     252     Ce       1         5.935016     5.043984     1.021000     0.891032
     253     O        2         3.073403     3.451643    -0.525046    -0.378239
     254     O        2         3.068015     3.455168    -0.523183    -0.387153
     255     O        2         3.037355     3.475349    -0.512704    -0.437995
     256     O        2         3.082595     3.445655    -0.528249    -0.363060
     257     O        2         3.189311     3.340827    -0.530137    -0.151516
     258     O        2         3.027350     3.479680    -0.507031    -0.452330
     259     O        2         3.017363     3.489171    -0.506535    -0.471808
     260     O        2         3.066116     3.455674    -0.521790    -0.389558
     261     Ce       1         5.854855     5.094013     1.051132     0.760843
     262     Ce       1         5.848898     5.099683     1.051419     0.749216
     263     Ce       1         5.935931     5.038845     1.025224     0.897086
     264     Ce       1         5.935660     5.040328     1.024012     0.895332
     265     O        2         3.050374     3.466175    -0.516549    -0.415801
     266     O        2         3.075324     3.450791    -0.526115    -0.375467
     267     O        2         3.040526     3.472435    -0.512961    -0.431909
     268     O        2         3.153988     3.373652    -0.527640    -0.219663
     269     O        2         3.090071     3.437617    -0.527687    -0.347546
     270     O        2         3.045281     3.471306    -0.516588    -0.426025
     271     O        2         3.042826     3.471097    -0.513923    -0.428271
     272     O        2         3.060574     3.460893    -0.521467    -0.400320
     273     Ce       1         5.851086     5.099602     1.049312     0.751484
     274     Ce       1         5.856713     5.093785     1.049502     0.762927
     275     Ce       1         5.930290     5.041201     1.028509     0.889089
     276     Ce       1         5.934166     5.043580     1.022254     0.890587
     277     O        2         3.030538     3.479838    -0.510376    -0.449300
     278     O        2         3.023725     3.488082    -0.511808    -0.464357
     279     O        2         3.076359     3.449280    -0.525639    -0.372921
     280     O        2         3.062004     3.456590    -0.518593    -0.394586
     281     O        2         3.098423     3.437620    -0.536043    -0.339197
     282     O        2         3.055994     3.463234    -0.519227    -0.407240
     283     O        2         3.068302     3.457663    -0.525965    -0.389361
     284     O        2         3.027421     3.481723    -0.509144    -0.454302
     285     Ce       1         5.849768     5.085853     1.064379     0.763914
     286     Ce       1         5.853656     5.093470     1.052874     0.760186
     287     Ce       1         5.859723     5.091803     1.048474     0.767920
     288     Ce       1         5.931249     5.046699     1.022052     0.884550
     289     O        2         3.026657     3.483189    -0.509847    -0.456532
     290     O        2         3.080497     3.445508    -0.526006    -0.365011
     291     O        2         3.145407     3.381781    -0.527188    -0.236374
     292     O        2         3.026041     3.482001    -0.508043    -0.455960
     293     O        2         3.093906     3.437470    -0.531376    -0.343564
     294     O        2         3.065926     3.458768    -0.524695    -0.392842
     295     O        2         3.034886     3.477338    -0.512223    -0.442452
     296     O        2         3.042056     3.475627    -0.517682    -0.433571
     297     Ce       1         5.852755     5.095207     1.052038     0.757548
     298     Ce       1         5.852521     5.095940     1.051540     0.756581
     299     Ce       1         5.857872     5.094353     1.047775     0.763518
     300     Ce       1         5.930325     5.048821     1.020854     0.881505
     301     O        2         3.025853     3.485192    -0.511045    -0.459340
     302     O        2         3.071239     3.451891    -0.523130    -0.380652
     303     O        2         3.029994     3.478437    -0.508430    -0.448443
     304     O        2         3.077041     3.448792    -0.525833    -0.371751
     305     O        2         3.031953     3.479680    -0.511633    -0.447727
     306     O        2         3.100190     3.416919    -0.517110    -0.316729
     307     O        2         3.084137     3.446235    -0.530372    -0.362098
     308     O        2         3.077678     3.451404    -0.529082    -0.373726
     309     Ce       1         5.931599     5.043339     1.025062     0.888260
     310     Ce       1         5.934320     5.037613     1.028067     0.896707
     311     Ce       1         5.854849     5.092308     1.052842     0.762541
     312     Ce       1         5.924604     5.043120     1.032276     0.881484
     313     O        2         3.093755     3.419227    -0.512981    -0.325472
     314     O        2         3.172480     3.362473    -0.534953    -0.189992
     315     O        2         3.073759     3.451350    -0.525109    -0.377590
     316     O        2         3.073917     3.448841    -0.522757    -0.374924
     317     O        2         3.047974     3.465404    -0.513378    -0.417430
     318     O        2         3.055792     3.462991    -0.518783    -0.407200
     319     O        2         3.175124     3.354788    -0.529912    -0.179664
     320     O        2         3.160992     3.369613    -0.530605    -0.208621
     321     Ce       1         5.935664     5.037707     1.026629     0.897957
     322     Ce       1         5.847674     5.098560     1.053766     0.749115
     323     Ce       1         5.846388     5.103796     1.049816     0.742593
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.730   5.946            0.784     -0.676
      2       O      2       6.000    2.711   2.954           -0.242      0.335
      3       O      2       6.000    2.625   3.034           -0.410      0.341
      4       O      2       6.000    2.714   2.949           -0.235      0.337
      5       O      2       6.000    2.669   3.002           -0.332      0.329
      6       O      2       6.000    2.636   3.027           -0.392      0.337
      7       O      2       6.000    2.756   2.917           -0.162      0.327
      8       O      2       6.000    2.676   2.998           -0.322      0.326
      9       O      2       6.000    2.787   2.894           -0.107      0.319
     10       Ce     1      12.000    6.656   6.002            0.654     -0.657
     11       Ce     1      12.000    6.732   5.934            0.798     -0.667
     12       Ce     1      12.000    6.656   5.992            0.665     -0.648
     13       Ce     1      12.000    6.725   5.947            0.779     -0.672
     14       O      2       6.000    2.683   2.989           -0.305      0.328
     15       O      2       6.000    2.654   3.014           -0.360      0.333
     16       O      2       6.000    2.668   3.004           -0.336      0.327
     17       O      2       6.000    2.663   3.008           -0.345      0.329
     18       O      2       6.000    2.616   3.043           -0.426      0.341
     19       O      2       6.000    2.685   2.983           -0.298      0.332
     20       O      2       6.000    2.647   3.017           -0.371      0.336
     21       O      2       6.000    2.658   3.009           -0.350      0.333
     22       Ce     1      12.000    6.734   5.940            0.794     -0.674
     23       Ce     1      12.000    6.735   5.943            0.792     -0.678
     24       Ce     1      12.000    6.728   5.936            0.793     -0.664
     25       Ce     1      12.000    6.730   5.940            0.789     -0.670
     26       O      2       6.000    2.765   2.909           -0.144      0.326
     27       O      2       6.000    2.838   2.837            0.001      0.324
     28       O      2       6.000    2.670   3.003           -0.334      0.327
     29       O      2       6.000    2.734   2.944           -0.210      0.323
     30       O      2       6.000    2.754   2.925           -0.171      0.321
     31       O      2       6.000    2.665   3.002           -0.337      0.333
     32       O      2       6.000    2.780   2.889           -0.109      0.331
     33       O      2       6.000    2.703   2.962           -0.259      0.335
     34       Ce     1      12.000    6.658   5.994            0.663     -0.652
     35       Ce     1      12.000    5.975   6.661           -0.686     -0.636
     36       Ce     1      12.000    6.651   6.003            0.647     -0.654
     37       Ce     1      12.000    6.658   6.003            0.655     -0.661
     38       O      2       6.000    2.703   2.957           -0.253      0.340
     39       O      2       6.000    2.729   2.939           -0.210      0.331
     40       O      2       6.000    2.775   2.904           -0.129      0.322
     41       O      2       6.000    2.742   2.966           -0.224      0.292
     42       O      2       6.000    2.747   2.929           -0.182      0.325
     43       O      2       6.000    2.708   2.952           -0.245      0.340
     44       O      2       6.000    2.672   2.994           -0.322      0.333
     45       O      2       6.000    2.670   3.003           -0.333      0.327
     46       Ce     1      12.000    5.975   6.658           -0.683     -0.633
     47       Ce     1      12.000    6.649   5.975            0.674     -0.625
     48       Ce     1      12.000    6.735   5.869            0.867     -0.604
     49       Ce     1      12.000    6.739   5.942            0.798     -0.681
     50       O      2       6.000    2.629   3.032           -0.403      0.339
     51       O      2       6.000    2.680   2.992           -0.311      0.328
     52       O      2       6.000    2.651   3.016           -0.365      0.333
     53       O      2       6.000    2.661   3.005           -0.344      0.333
     54       O      2       6.000    2.659   3.012           -0.353      0.329
     55       O      2       6.000    2.672   3.002           -0.331      0.326
     56       O      2       6.000    2.745   2.928           -0.183      0.327
     57       O      2       6.000    2.669   3.005           -0.336      0.327
     58       Ce     1      12.000    6.657   5.997            0.660     -0.654
     59       Ce     1      12.000    6.659   5.988            0.670     -0.647
     60       Ce     1      12.000    6.658   5.991            0.667     -0.649
     61       Ce     1      12.000    6.731   5.935            0.797     -0.666
     62       O      2       6.000    2.720   2.946           -0.226      0.334
     63       O      2       6.000    2.710   3.002           -0.293      0.288
     64       O      2       6.000    2.762   2.947           -0.185      0.290
     65       O      2       6.000    2.672   3.032           -0.360      0.296
     66       O      2       6.000    2.797   2.876           -0.080      0.327
     67       O      2       6.000    2.637   3.022           -0.384      0.341
     68       O      2       6.000    2.741   2.924           -0.184      0.335
     69       Ce     1      12.000    6.708   5.905            0.804     -0.613
     70       Ce     1      12.000    6.719   5.906            0.813     -0.625
     71       Ce     1      12.000    6.726   5.921            0.806     -0.647
     72       Ce     1      12.000    6.663   5.968            0.695     -0.630
     73       O      2       6.000    2.647   3.019           -0.372      0.333
     74       O      2       6.000    2.713   2.953           -0.240      0.334
     75       O      2       6.000    2.679   2.994           -0.315      0.327
     76       O      2       6.000    2.735   2.934           -0.199      0.331
     77       O      2       6.000    2.697   2.971           -0.274      0.332
     78       O      2       6.000    2.681   2.990           -0.310      0.329
     79       O      2       6.000    2.753   2.928           -0.175      0.319
     80       O      2       6.000    2.760   2.914           -0.155      0.326
     81       Ce     1      12.000    6.732   5.935            0.797     -0.666
     82       Ce     1      12.000    5.999   6.663           -0.664     -0.662
     83       Ce     1      12.000    6.728   5.918            0.810     -0.647
     84       Ce     1      12.000    5.988   6.665           -0.677     -0.653
     85       O      2       6.000    2.789   2.885           -0.096      0.326
     86       O      2       6.000    2.606   3.053           -0.447      0.342
     87       O      2       6.000    2.741   2.933           -0.192      0.325
     88       O      2       6.000    2.735   2.937           -0.202      0.328
     89       O      2       6.000    2.736   2.939           -0.203      0.325
     90       O      2       6.000    2.769   2.907           -0.138      0.323
     91       O      2       6.000    2.658   3.013           -0.355      0.329
     92       O      2       6.000    2.683   2.993           -0.310      0.324
     93       Ce     1      12.000    5.985   6.663           -0.677     -0.648
     94       Ce     1      12.000    6.648   6.007            0.641     -0.655
     95       Ce     1      12.000    6.652   5.993            0.658     -0.645
     96       Ce     1      12.000    6.726   5.951            0.775     -0.677
     97       O      2       6.000    2.682   2.973           -0.291      0.345
     98       O      2       6.000    2.674   3.001           -0.327      0.325
     99       O      2       6.000    2.718   2.991           -0.274      0.291
    100       O      2       6.000    2.652   3.014           -0.361      0.334
    101       O      2       6.000    2.666   3.007           -0.341      0.327
    102       O      2       6.000    2.686   2.982           -0.296      0.332
    103       O      2       6.000    2.678   2.998           -0.320      0.324
    104       O      2       6.000    2.651   3.005           -0.355      0.344
    105       Ce     1      12.000    6.660   5.967            0.693     -0.627
    106       Ce     1      12.000    6.652   5.996            0.655     -0.648
    107       Ce     1      12.000    6.650   6.003            0.647     -0.653
    108       Ce     1      12.000    6.729   5.937            0.792     -0.666
    109       O      2       6.000    2.750   2.920           -0.170      0.330
    110       O      2       6.000    2.633   3.027           -0.395      0.340
    111       O      2       6.000    2.701   2.965           -0.264      0.334
    112       O      2       6.000    2.651   3.014           -0.364      0.335
    113       O      2       6.000    2.676   3.001           -0.325      0.322
    114       O      2       6.000    2.758   2.920           -0.162      0.323
    115       O      2       6.000    2.672   2.999           -0.328      0.329
    116       O      2       6.000    2.734   2.941           -0.207      0.325
    117       Ce     1      12.000    6.728   5.935            0.793     -0.663
    118       Ce     1      12.000    6.736   5.935            0.801     -0.670
    119       Ce     1      12.000    6.656   5.998            0.658     -0.653
    120       Ce     1      12.000    6.659   5.994            0.665     -0.653
    121       O      2       6.000    2.643   3.022           -0.379      0.335
    122       O      2       6.000    2.637   3.027           -0.390      0.335
    123       O      2       6.000    2.678   2.997           -0.319      0.325
    124       O      2       6.000    2.669   2.998           -0.329      0.333
    125       O      2       6.000    2.665   3.000           -0.335      0.334
    126       O      2       6.000    2.663   3.009           -0.346      0.327
    127       O      2       6.000    2.671   3.003           -0.332      0.326
    128       O      2       6.000    2.635   3.027           -0.392      0.338
    129       Ce     1      12.000    6.655   6.004            0.652     -0.659
    130       Ce     1      12.000    6.656   5.994            0.662     -0.651
    131       Ce     1      12.000    6.660   5.994            0.666     -0.654
    132       Ce     1      12.000    6.729   5.942            0.786     -0.671
    133       O      2       6.000    2.662   3.012           -0.350      0.326
    134       O      2       6.000    2.674   3.001           -0.327      0.325
    135       O      2       6.000    2.647   3.020           -0.373      0.332
    136       O      2       6.000    2.650   3.015           -0.365      0.335
    137       O      2       6.000    2.665   3.001           -0.336      0.334
    138       O      2       6.000    2.622   3.040           -0.418      0.338
    139       O      2       6.000    2.645   3.019           -0.375      0.336
    140       O      2       6.000    2.638   3.025           -0.387      0.337
    141       Ce     1      12.000    6.651   6.005            0.646     -0.657
    142       Ce     1      12.000    6.729   5.942            0.786     -0.671
    143       Ce     1      12.000    6.732   5.942            0.790     -0.674
    144       Ce     1      12.000    6.656   5.973            0.683     -0.629
    145       O      2       6.000    2.752   2.920           -0.168      0.328
    146       O      2       6.000    2.768   2.908           -0.140      0.324
    147       O      2       6.000    2.608   3.051           -0.443      0.342
    148       O      2       6.000    2.632   3.032           -0.400      0.335
    149       O      2       6.000    2.639   3.023           -0.384      0.338
    150       O      2       6.000    2.646   3.020           -0.374      0.333
    151       O      2       6.000    2.768   2.900           -0.132      0.332
    152       O      2       6.000    2.753   2.924           -0.170      0.323
    153       Ce     1      12.000    6.731   5.948            0.783     -0.679
    154       Ce     1      12.000    6.733   5.941            0.792     -0.675
    155       Ce     1      12.000    6.651   5.986            0.665     -0.637
    156       Ce     1      12.000    6.729   5.946            0.783     -0.675
    157       O      2       6.000    2.640   3.020           -0.379      0.340
    158       O      2       6.000    2.743   2.932           -0.189      0.325
    159       O      2       6.000    2.677   2.993           -0.317      0.330
    160       O      2       6.000    2.739   2.935           -0.196      0.327
    161       O      2       6.000    2.698   2.969           -0.270      0.333
    162       O      2       6.000    2.667   3.006           -0.339      0.327
    163       O      2       6.000    2.766   2.906           -0.140      0.327
    164       O      2       6.000    2.660   3.012           -0.352      0.328
    165       Ce     1      12.000    6.649   6.004            0.646     -0.653
    166       Ce     1      12.000    5.995   6.661           -0.666     -0.656
    167       Ce     1      12.000    6.644   6.011            0.633     -0.655
    168       Ce     1      12.000    6.732   5.943            0.789     -0.674
    169       O      2       6.000    2.716   2.950           -0.234      0.333
    170       O      2       6.000    2.702   3.007           -0.305      0.291
    171       O      2       6.000    2.665   3.010           -0.344      0.325
    172       O      2       6.000    2.685   2.989           -0.304      0.326
    173       O      2       6.000    2.649   3.022           -0.374      0.329
    174       O      2       6.000    2.661   3.004           -0.343      0.336
    175       O      2       6.000    2.679   2.988           -0.309      0.333
    176       O      2       6.000    2.631   3.019           -0.388      0.350
    177       Ce     1      12.000    6.654   6.008            0.646     -0.662
    178       Ce     1      12.000    6.664   5.960            0.705     -0.624
    179       Ce     1      12.000    6.653   6.000            0.654     -0.653
    180       Ce     1      12.000    6.701   5.916            0.785     -0.618
    181       O      2       6.000    2.684   2.972           -0.287      0.344
    182       O      2       6.000    2.753   2.920           -0.167      0.327
    183       O      2       6.000    2.653   3.010           -0.357      0.337
    184       O      2       6.000    2.725   2.941           -0.216      0.335
    185       O      2       6.000    2.750   2.923           -0.173      0.327
    186       O      2       6.000    2.686   2.992           -0.306      0.322
    187       O      2       6.000    2.752   2.921           -0.169      0.327
    188       O      2       6.000    2.632   3.029           -0.397      0.339
    189       Ce     1      12.000    6.731   5.934            0.797     -0.665
    190       Ce     1      12.000    6.001   6.657           -0.656     -0.658
    191       Ce     1      12.000    6.648   6.004            0.644     -0.652
    192       Ce     1      12.000    6.732   5.930            0.803     -0.662
    193       O      2       6.000    2.792   2.881           -0.089      0.327
    194       O      2       6.000    2.763   2.915           -0.152      0.323
    195       O      2       6.000    2.757   2.920           -0.163      0.324
    196       O      2       6.000    2.676   2.994           -0.318      0.330
    197       O      2       6.000    2.659   3.006           -0.348      0.335
    198       O      2       6.000    2.745   2.928           -0.182      0.327
    199       O      2       6.000    2.737   2.936           -0.199      0.327
    200       O      2       6.000    2.831   2.844           -0.014      0.325
    201       Ce     1      12.000    6.663   5.984            0.679     -0.647
    202       Ce     1      12.000    6.669   5.984            0.685     -0.652
    203       Ce     1      12.000    6.653   5.995            0.657     -0.648
    204       Ce     1      12.000    6.669   5.958            0.711     -0.627
    205       O      2       6.000    2.683   2.987           -0.304      0.329
    206       O      2       6.000    2.676   2.997           -0.321      0.327
    207       O      2       6.000    2.752   2.922           -0.169      0.326
    208       O      2       6.000    2.761   2.912           -0.151      0.327
    209       O      2       6.000    2.755   2.919           -0.164      0.326
    210       O      2       6.000    2.763   2.917           -0.154      0.321
    211       O      2       6.000    2.679   2.994           -0.315      0.327
    212       O      2       6.000    2.643   3.014           -0.371      0.343
    213       Ce     1      12.000    5.991   6.659           -0.668     -0.650
    214       Ce     1      12.000    6.657   5.999            0.658     -0.657
    215       Ce     1      12.000    6.657   5.987            0.670     -0.645
    216       Ce     1      12.000    6.736   5.925            0.811     -0.661
    217       O      2       6.000    2.675   2.999           -0.324      0.326
    218       O      2       6.000    2.674   2.996           -0.322      0.330
    219       O      2       6.000    2.669   3.001           -0.331      0.330
    220       O      2       6.000    2.661   3.012           -0.351      0.328
    221       O      2       6.000    2.632   3.029           -0.398      0.339
    222       O      2       6.000    2.659   3.008           -0.348      0.333
    223       O      2       6.000    2.641   3.020           -0.379      0.339
    224       O      2       6.000    2.672   2.999           -0.327      0.328
    225       Ce     1      12.000    6.736   5.930            0.806     -0.666
    226       Ce     1      12.000    6.649   6.014            0.635     -0.663
    227       Ce     1      12.000    6.654   6.003            0.652     -0.657
    228       Ce     1      12.000    6.667   5.987            0.680     -0.654
    229       O      2       6.000    2.634   3.031           -0.397      0.335
    230       O      2       6.000    2.642   3.019           -0.377      0.338
    231       O      2       6.000    2.659   3.014           -0.355      0.326
    232       O      2       6.000    2.653   3.018           -0.365      0.330
    233       O      2       6.000    2.655   3.012           -0.357      0.333
    234       O      2       6.000    2.630   3.031           -0.401      0.339
    235       O      2       6.000    2.640   3.026           -0.386      0.334
    236       O      2       6.000    2.661   3.014           -0.353      0.326
    237       Ce     1      12.000    6.650   6.012            0.637     -0.662
    238       Ce     1      12.000    6.734   5.939            0.795     -0.673
    239       Ce     1      12.000    6.647   6.016            0.631     -0.663
    240       Ce     1      12.000    6.729   5.942            0.787     -0.670
    241       O      2       6.000    2.645   3.023           -0.379      0.332
    242       O      2       6.000    2.668   3.003           -0.335      0.329
    243       O      2       6.000    2.749   2.929           -0.180      0.321
    244       O      2       6.000    2.759   2.917           -0.158      0.323
    245       O      2       6.000    2.718   2.947           -0.229      0.335
    246       O      2       6.000    2.731   2.936           -0.206      0.333
    247       O      2       6.000    2.670   3.000           -0.330      0.330
    248       O      2       6.000    2.659   3.006           -0.346      0.335
    249       Ce     1      12.000    5.997   6.661           -0.664     -0.657
    250       Ce     1      12.000    6.732   5.936            0.796     -0.668
    251       Ce     1      12.000    6.651   6.004            0.647     -0.656
    252       Ce     1      12.000    6.730   5.950            0.780     -0.679
    253       O      2       6.000    2.672   2.999           -0.327      0.328
    254       O      2       6.000    2.669   3.004           -0.334      0.327
    255       O      2       6.000    2.644   3.022           -0.378      0.335
    256       O      2       6.000    2.679   2.994           -0.314      0.327
    257       O      2       6.000    2.770   2.903           -0.132      0.327
    258       O      2       6.000    2.636   3.026           -0.391      0.338
    259       O      2       6.000    2.628   3.036           -0.408      0.336
    260       O      2       6.000    2.667   3.005           -0.337      0.328
    261       Ce     1      12.000    6.660   5.991            0.670     -0.651
    262       Ce     1      12.000    6.651   6.004            0.646     -0.655
    263       Ce     1      12.000    6.729   5.941            0.788     -0.670
    264       Ce     1      12.000    6.730   5.943            0.787     -0.674
    265       O      2       6.000    2.655   3.014           -0.359      0.332
    266       O      2       6.000    2.674   2.999           -0.326      0.327
    267       O      2       6.000    2.646   3.019           -0.373      0.335
    268       O      2       6.000    2.741   2.932           -0.190      0.327
    269       O      2       6.000    2.685   2.985           -0.300      0.330
    270       O      2       6.000    2.650   3.017           -0.368      0.333
    271       O      2       6.000    2.648   3.017           -0.369      0.335
    272       O      2       6.000    2.662   3.008           -0.347      0.330
    273       Ce     1      12.000    6.652   6.002            0.650     -0.654
    274       Ce     1      12.000    6.659   5.996            0.663     -0.656
    275       Ce     1      12.000    6.731   5.937            0.795     -0.668
    276       Ce     1      12.000    6.729   5.945            0.784     -0.673
    277       O      2       6.000    2.637   3.026           -0.389      0.337
    278       O      2       6.000    2.633   3.035           -0.401      0.332
    279       O      2       6.000    2.676   2.998           -0.322      0.327
    280       O      2       6.000    2.663   3.004           -0.342      0.333
    281       O      2       6.000    2.692   2.986           -0.294      0.322
    282       O      2       6.000    2.658   3.010           -0.352      0.332
    283       O      2       6.000    2.668   3.006           -0.338      0.327
    284       O      2       6.000    2.637   3.029           -0.392      0.334
    285       Ce     1      12.000    6.651   5.983            0.668     -0.634
    286       Ce     1      12.000    6.657   5.997            0.660     -0.654
    287       Ce     1      12.000    6.654   5.997            0.656     -0.651
    288       Ce     1      12.000    6.730   5.946            0.784     -0.676
    289       O      2       6.000    2.635   3.030           -0.394      0.335
    290       O      2       6.000    2.678   2.994           -0.316      0.328
    291       O      2       6.000    2.734   2.939           -0.205      0.328
    292       O      2       6.000    2.634   3.028           -0.394      0.337
    293       O      2       6.000    2.689   2.986           -0.297      0.325
    294       O      2       6.000    2.665   3.006           -0.341      0.328
    295       O      2       6.000    2.641   3.023           -0.381      0.336
    296       O      2       6.000    2.648   3.024           -0.376      0.327
    297       Ce     1      12.000    6.662   5.989            0.673     -0.651
    298       Ce     1      12.000    6.653   6.006            0.648     -0.659
    299       Ce     1      12.000    6.659   5.996            0.663     -0.655
    300       Ce     1      12.000    6.730   5.949            0.780     -0.679
    301       O      2       6.000    2.633   3.030           -0.397      0.336
    302       O      2       6.000    2.671   3.000           -0.329      0.329
    303       O      2       6.000    2.637   3.024           -0.387      0.339
    304       O      2       6.000    2.676   2.997           -0.321      0.326
    305       O      2       6.000    2.640   3.027           -0.387      0.333
    306       O      2       6.000    2.697   2.970           -0.273      0.332
    307       O      2       6.000    2.680   2.995           -0.314      0.325
    308       O      2       6.000    2.676   3.000           -0.324      0.324
    309       Ce     1      12.000    6.731   5.940            0.791     -0.672
    310       Ce     1      12.000    6.727   5.940            0.787     -0.667
    311       Ce     1      12.000    6.656   5.994            0.662     -0.650
    312       Ce     1      12.000    6.730   5.928            0.802     -0.658
    313       O      2       6.000    2.691   2.971           -0.280      0.337
    314       O      2       6.000    2.756   2.922           -0.166      0.322
    315       O      2       6.000    2.672   3.000           -0.327      0.328
    316       O      2       6.000    2.672   2.996           -0.323      0.332
    317       O      2       6.000    2.651   3.011           -0.360      0.338
    318       O      2       6.000    2.658   3.010           -0.353      0.332
    319       O      2       6.000    2.759   2.915           -0.156      0.326
    320       O      2       6.000    2.747   2.928           -0.181      0.325
    321       Ce     1      12.000    6.733   5.935            0.798     -0.668
    322       Ce     1      12.000    6.655   5.990            0.665     -0.645
    323       Ce     1      12.000    6.648   6.010            0.637     -0.658

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.163741630738514

 --------  Informations at step =    11 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1637416307
  Internal Pressure [bar]    =     -2270.0221524190
  Real energy change         =         0.0030509648
  Predicted change in energy =        -0.0005926508
  Scaling factor             =         0.0000000000
  Step size                  =         0.0095579950
  Trust radius               =         1.8897261329
  Decrease in energy         =                   NO
  Used time                  =              368.166

  Convergence check :
  Max. step size             =         0.0095579950
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0016715896
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0084790721
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008888420
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -2271.0354024190
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4777.067973
 CELL| Vector a [angstrom]:      16.843     0.000     0.000   |a| =    16.842549
 CELL| Vector b [angstrom]:      -0.016    16.829     0.000   |b| =    16.828805
 CELL| Vector c [angstrom]:       0.030     0.029    16.854   |c| =    16.853955
 CELL| Angle (b,c), alpha [degree]:                                    89.902286
 CELL| Angle (a,c), beta  [degree]:                                    89.897614
 CELL| Angle (a,b), gamma [degree]:                                    90.055626
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1948093          cutoff [a.u.]          250.00
 count for grid        2:        1173310          cutoff [a.u.]           83.33
 count for grid        3:         897518          cutoff [a.u.]           27.78
 count for grid        4:         573762          cutoff [a.u.]            9.26
 total gridlevel count  :        4592683

 PW_GRID| Information for grid number                                         49
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2332E-02     Volume (a.u.^3)     32237.2530
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         50
 PW_GRID| Number of the reference grid                                        49
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1310E-01     Volume (a.u.^3)     32237.2530
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         51
 PW_GRID| Number of the reference grid                                        49
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7641E-01     Volume (a.u.^3)     32237.2530
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         52
 PW_GRID| Number of the reference grid                                        49
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3538         Volume (a.u.^3)     32237.2530
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         49
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         50
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         51
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         52
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   15.1     0.00011661     -7650.1289097333 -7.65E+03
     2 OT DIIS     0.80E-01   25.7     0.00005160     -7650.1432798002 -1.44E-02
     3 OT DIIS     0.80E-01   25.7     0.00002900     -7650.1475376026 -4.26E-03
     4 OT DIIS     0.80E-01   25.7     0.00002349     -7650.1497810243 -2.24E-03
     5 OT DIIS     0.80E-01   25.7     0.00001820     -7650.1528814316 -3.10E-03
     6 OT DIIS     0.80E-01   25.7     0.00001470     -7650.1554605907 -2.58E-03
     7 OT DIIS     0.80E-01   25.7     0.00001252     -7650.1573622091 -1.90E-03
     8 OT DIIS     0.80E-01   25.8     0.00001111     -7650.1589591518 -1.60E-03
     9 OT DIIS     0.80E-01   26.0     0.00001053     -7650.1598112375 -8.52E-04
    10 OT DIIS     0.80E-01   25.7     0.00000978     -7650.1611301054 -1.32E-03

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000004
  Total charge density g-space grids:           0.0000000004

  Overlap energy of the core charge distribution:               0.00000000003362
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4494.10767358531120
  Hartree energy:                                            6463.91090111488666
  Exchange-correlation energy:                              -1320.41241644152365

  Total energy:                                             -7650.16113010540266

  outer SCF iter =    1 RMS gradient =   0.98E-05 energy =      -7650.1611301054
  outer SCF loop converged in   1 iterations or   10 steps


  Integrated absolute spin density  :                             162.0505322579
  Ideal and single determinant S**2 :                    2.000000      68.517118

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_12.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_12.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.925810     5.052569     1.021622     0.873241
       2     O        2         3.122682     3.394346    -0.517028    -0.271664
       3     O        2         3.016044     3.487010    -0.503054    -0.470966
       4     O        2         3.121306     3.393308    -0.514614    -0.272002
       5     O        2         3.074356     3.449444    -0.523799    -0.375088
       6     O        2         3.025993     3.480889    -0.506882    -0.454897
       7     O        2         3.171179     3.357580    -0.528759    -0.186402
       8     O        2         3.074386     3.448346    -0.522732    -0.373961
       9     O        2         3.210304     3.326120    -0.536424    -0.115816
      10     Ce       1         5.845142     5.108303     1.046555     0.736840
      11     Ce       1         5.930843     5.043963     1.025194     0.886880
      12     Ce       1         5.840695     5.106504     1.052801     0.734191
      13     Ce       1         5.921939     5.049912     1.028149     0.872027
      14     O        2         3.090408     3.436480    -0.526887    -0.346072
      15     O        2         3.053674     3.464189    -0.517863    -0.410515
      16     O        2         3.066265     3.455679    -0.521944    -0.389413
      17     O        2         3.055454     3.462009    -0.517463    -0.406555
      18     O        2         3.007879     3.492974    -0.500853    -0.485096
      19     O        2         3.084587     3.438631    -0.523219    -0.354044
      20     O        2         3.038005     3.471996    -0.510000    -0.433991
      21     O        2         3.055266     3.461505    -0.516770    -0.406239
      22     Ce       1         5.937814     5.040474     1.021712     0.897340
      23     Ce       1         5.943077     5.039107     1.017816     0.903969
      24     Ce       1         5.929823     5.045023     1.025154     0.884800
      25     Ce       1         5.930648     5.046100     1.023253     0.884548
      26     O        2         3.187368     3.347087    -0.534455    -0.159719
      27     O        2         3.265454     3.262449    -0.527903     0.003005
      28     O        2         3.072010     3.453517    -0.525527    -0.381507
      29     O        2         3.148160     3.378623    -0.526783    -0.230463
      30     O        2         3.166643     3.371365    -0.538008    -0.204722
      31     O        2         3.071643     3.449891    -0.521534    -0.378248
      32     O        2         3.209395     3.310397    -0.519792    -0.101001
      33     O        2         3.105616     3.407246    -0.512861    -0.301630
      34     Ce       1         5.849129     5.096487     1.054384     0.752642
      35     Ce       1         5.142484     5.784604     1.072912    -0.642119
      36     Ce       1         5.841489     5.108973     1.049538     0.732515
      37     Ce       1         5.844615     5.109737     1.045648     0.734878
      38     O        2         3.109589     3.411564    -0.521153    -0.301974
      39     O        2         3.143647     3.381385    -0.525033    -0.237738
      40     O        2         3.187971     3.341510    -0.529480    -0.153539
      41     O        2         3.154903     3.401191    -0.556093    -0.246288
      42     O        2         3.170533     3.365194    -0.535726    -0.194661
      43     O        2         3.114815     3.396364    -0.511179    -0.281550
      44     O        2         3.071324     3.449387    -0.520711    -0.378064
      45     O        2         3.070503     3.453475    -0.523978    -0.382972
      46     Ce       1         5.146465     5.778715     1.074819    -0.632250
      47     Ce       1         5.847203     5.089190     1.063607     0.758013
      48     Ce       1         5.996403     5.064810     0.938787     0.931593
      49     Ce       1         5.947095     5.037005     1.015900     0.910090
      50     O        2         3.019947     3.484194    -0.504140    -0.464247
      51     O        2         3.081514     3.442361    -0.523875    -0.360848
      52     O        2         3.037047     3.473006    -0.510053    -0.435959
      53     O        2         3.062126     3.456985    -0.519111    -0.394858
      54     O        2         3.060805     3.465147    -0.525952    -0.404342
      55     O        2         3.070164     3.453119    -0.523284    -0.382955
      56     O        2         3.161589     3.368274    -0.529862    -0.206685
      57     O        2         3.066798     3.455221    -0.522019    -0.388423
      58     Ce       1         5.853809     5.095628     1.050563     0.758181
      59     Ce       1         5.840078     5.103217     1.056705     0.736861
      60     Ce       1         5.846436     5.100946     1.052617     0.745490
      61     Ce       1         5.926790     5.049384     1.023825     0.877406
      62     O        2         3.126405     3.391860    -0.518265    -0.265455
      63     O        2         3.124059     3.442909    -0.566968    -0.318850
      64     O        2         3.180667     3.384561    -0.565228    -0.203894
      65     O        2         3.069032     3.479365    -0.548397    -0.410333
      66     O        2         3.209529     3.319877    -0.529406    -0.110349
      67     O        2         3.033313     3.472933    -0.506246    -0.439619
      68     O        2         3.158218     3.365054    -0.523272    -0.206836
      69     Ce       1         5.973300     5.087201     0.939499     0.886100
      70     Ce       1         5.991354     5.074582     0.934064     0.916772
      71     Ce       1         5.928677     5.033360     1.037963     0.895317
      72     Ce       1         5.868174     5.070242     1.061584     0.797931
      73     O        2         3.033435     3.475700    -0.509135    -0.442266
      74     O        2         3.120147     3.394689    -0.514836    -0.274542
      75     O        2         3.077216     3.445221    -0.522437    -0.368006
      76     O        2         3.137756     3.377903    -0.515658    -0.240147
      77     O        2         3.104506     3.413341    -0.517847    -0.308835
      78     O        2         3.075165     3.446350    -0.521515    -0.371185
      79     O        2         3.163261     3.368270    -0.531531    -0.205008
      80     O        2         3.185294     3.349900    -0.535194    -0.164607
      81     Ce       1         5.925290     5.051313     1.023397     0.873977
      82     Ce       1         5.169456     5.770429     1.060115    -0.600973
      83     Ce       1         5.928701     5.032484     1.038814     0.896217
      84     Ce       1         5.159459     5.778483     1.062058    -0.619024
      85     O        2         3.209370     3.323731    -0.533101    -0.114361
      86     O        2         2.992190     3.505049    -0.497240    -0.512859
      87     O        2         3.152419     3.373515    -0.525934    -0.221095
      88     O        2         3.145536     3.381207    -0.526743    -0.235671
      89     O        2         3.154375     3.377819    -0.532194    -0.223445
      90     O        2         3.180395     3.349250    -0.529645    -0.168855
      91     O        2         3.054605     3.463238    -0.517843    -0.408632
      92     O        2         3.081905     3.444657    -0.526562    -0.362752
      93     Ce       1         5.151320     5.783427     1.065253    -0.632107
      94     Ce       1         5.846968     5.102945     1.050087     0.744024
      95     Ce       1         5.837666     5.108043     1.054291     0.729623
      96     Ce       1         5.929128     5.051920     1.018951     0.877208
      97     O        2         3.082855     3.430560    -0.513415    -0.347706
      98     O        2         3.065025     3.454991    -0.520017    -0.389966
      99     O        2         3.131152     3.433084    -0.564237    -0.301932
     100     O        2         3.044388     3.468066    -0.512454    -0.423678
     101     O        2         3.059107     3.463263    -0.522370    -0.404156
     102     O        2         3.092602     3.434967    -0.527569    -0.342366
     103     O        2         3.080869     3.445989    -0.526858    -0.365120
     104     O        2         3.053320     3.456362    -0.509682    -0.403042
     105     Ce       1         5.865245     5.073120     1.061635     0.792125
     106     Ce       1         5.848171     5.098418     1.053410     0.749753
     107     Ce       1         5.847714     5.104282     1.048004     0.743433
     108     Ce       1         5.924759     5.051658     1.023583     0.873102
     109     O        2         3.160468     3.364144    -0.524612    -0.203676
     110     O        2         3.021968     3.482158    -0.504126    -0.460190
     111     O        2         3.106646     3.407220    -0.513866    -0.300574
     112     O        2         3.046723     3.465059    -0.511782    -0.418337
     113     O        2         3.071851     3.454813    -0.526664    -0.382962
     114     O        2         3.173674     3.356681    -0.530355    -0.183007
     115     O        2         3.080459     3.445693    -0.526152    -0.365234
     116     O        2         3.152510     3.377940    -0.530450    -0.225431
     117     Ce       1         5.929972     5.044836     1.025191     0.885136
     118     Ce       1         5.935897     5.041529     1.022574     0.894368
     119     Ce       1         5.851048     5.097436     1.051516     0.753612
     120     Ce       1         5.845789     5.103325     1.050886     0.742464
     121     O        2         3.035531     3.475900    -0.511430    -0.440369
     122     O        2         3.042100     3.472695    -0.514795    -0.430594
     123     O        2         3.084995     3.442931    -0.527926    -0.357937
     124     O        2         3.072460     3.449911    -0.522371    -0.377451
     125     O        2         3.064222     3.454431    -0.518653    -0.390209
     126     O        2         3.066068     3.458097    -0.524166    -0.392029
     127     O        2         3.067922     3.455482    -0.523404    -0.387560
     128     O        2         3.034462     3.476184    -0.510646    -0.441722
     129     Ce       1         5.854203     5.099028     1.046768     0.755175
     130     Ce       1         5.859977     5.090908     1.049115     0.769069
     131     Ce       1         5.855284     5.096588     1.048128     0.758696
     132     Ce       1         5.922188     5.052180     1.025632     0.870008
     133     O        2         3.062017     3.461153    -0.523170    -0.399136
     134     O        2         3.074480     3.451820    -0.526300    -0.377340
     135     O        2         3.048100     3.469644    -0.517744    -0.421543
     136     O        2         3.041552     3.468570    -0.510123    -0.427018
     137     O        2         3.061883     3.454212    -0.516094    -0.392329
     138     O        2         3.019196     3.487664    -0.506860    -0.468468
     139     O        2         3.042734     3.469195    -0.511929    -0.426460
     140     O        2         3.027618     3.480135    -0.507753    -0.452516
     141     Ce       1         5.856975     5.099246     1.043779     0.757729
     142     Ce       1         5.932960     5.048477     1.018563     0.884483
     143     Ce       1         5.938340     5.039527     1.022133     0.898813
     144     Ce       1         5.848783     5.089072     1.062146     0.759711
     145     O        2         3.165929     3.364736    -0.530665    -0.198806
     146     O        2         3.185955     3.343839    -0.529794    -0.157884
     147     O        2         2.994131     3.502431    -0.496562    -0.508299
     148     O        2         3.024268     3.482499    -0.506767    -0.458231
     149     O        2         3.034364     3.474728    -0.509092    -0.440364
     150     O        2         3.042807     3.470659    -0.513466    -0.427851
     151     O        2         3.192059     3.334962    -0.527020    -0.142903
     152     O        2         3.157099     3.371821    -0.528920    -0.214721
     153     Ce       1         5.939840     5.042252     1.017908     0.897588
     154     Ce       1         5.930297     5.048109     1.021594     0.882188
     155     Ce       1         5.850931     5.088810     1.060259     0.762120
     156     Ce       1         5.929480     5.049218     1.021302     0.880262
     157     O        2         3.037316     3.472007    -0.509323    -0.434691
     158     O        2         3.149872     3.376501    -0.526374    -0.226629
     159     O        2         3.079056     3.446253    -0.525309    -0.367197
     160     O        2         3.149877     3.373874    -0.523750    -0.223997
     161     O        2         3.097785     3.416604    -0.514389    -0.318818
     162     O        2         3.067340     3.455561    -0.522901    -0.388220
     163     O        2         3.183727     3.347195    -0.530923    -0.163468
     164     O        2         3.057635     3.462570    -0.520205    -0.404934
     165     Ce       1         5.851367     5.099395     1.049238     0.751971
     166     Ce       1         5.157953     5.778728     1.063319    -0.620774
     167     Ce       1         5.838867     5.111995     1.049138     0.726872
     168     Ce       1         5.929393     5.050869     1.019738     0.878523
     169     O        2         3.119139     3.407190    -0.526329    -0.288051
     170     O        2         3.114081     3.448846    -0.562927    -0.334765
     171     O        2         3.064348     3.458060    -0.522408    -0.393712
     172     O        2         3.087374     3.441224    -0.528597    -0.353850
     173     O        2         3.046947     3.473477    -0.520425    -0.426530
     174     O        2         3.053262     3.459588    -0.512850    -0.406326
     175     O        2         3.082253     3.439872    -0.522125    -0.357619
     176     O        2         3.024660     3.476378    -0.501038    -0.451718
     177     Ce       1         5.858321     5.096421     1.045259     0.761900
     178     Ce       1         5.862179     5.073557     1.064265     0.788622
     179     Ce       1         5.849433     5.101429     1.049137     0.748004
     180     Ce       1         5.967906     5.091545     0.940549     0.876362
     181     O        2         3.074787     3.435846    -0.510632    -0.361059
     182     O        2         3.167096     3.360698    -0.527794    -0.193603
     183     O        2         3.038648     3.470846    -0.509494    -0.432197
     184     O        2         3.141768     3.378162    -0.519930    -0.236393
     185     O        2         3.165111     3.363576    -0.528686    -0.198465
     186     O        2         3.082643     3.443785    -0.526428    -0.361141
     187     O        2         3.165724     3.361311    -0.527036    -0.195587
     188     O        2         3.016717     3.485228    -0.501945    -0.468511
     189     Ce       1         5.933898     5.043130     1.022972     0.890768
     190     Ce       1         5.167820     5.768405     1.063774    -0.600585
     191     Ce       1         5.837407     5.112410     1.050183     0.724996
     192     Ce       1         5.918180     5.051961     1.029859     0.866220
     193     O        2         3.232112     3.296865    -0.528976    -0.064753
     194     O        2         3.177500     3.353432    -0.530932    -0.175933
     195     O        2         3.170476     3.361533    -0.532009    -0.191057
     196     O        2         3.080597     3.444500    -0.525096    -0.363903
     197     O        2         3.055346     3.460691    -0.516037    -0.405345
     198     O        2         3.157559     3.368819    -0.526378    -0.211260
     199     O        2         3.149531     3.377666    -0.527197    -0.228136
     200     O        2         3.260049     3.271151    -0.531200    -0.011102
     201     Ce       1         5.858178     5.088505     1.053318     0.769673
     202     Ce       1         5.864183     5.087142     1.048675     0.777041
     203     Ce       1         5.841452     5.106890     1.051658     0.734562
     204     Ce       1         5.863011     5.075724     1.061265     0.787287
     205     O        2         3.086405     3.440083    -0.526489    -0.353678
     206     O        2         3.074825     3.449040    -0.523865    -0.374216
     207     O        2         3.167990     3.358200    -0.526190    -0.190210
     208     O        2         3.168881     3.360794    -0.529676    -0.191913
     209     O        2         3.165604     3.364383    -0.529987    -0.198779
     210     O        2         3.182219     3.352604    -0.534823    -0.170385
     211     O        2         3.079672     3.445457    -0.525129    -0.365786
     212     O        2         3.037728     3.469628    -0.507356    -0.431900
     213     Ce       1         5.159575     5.773725     1.066699    -0.614150
     214     Ce       1         5.849989     5.099352     1.050659     0.750637
     215     Ce       1         5.834363     5.105918     1.059719     0.728446
     216     Ce       1         5.929132     5.043870     1.026997     0.885262
     217     O        2         3.075153     3.448969    -0.524122    -0.373816
     218     O        2         3.074328     3.447177    -0.521505    -0.372850
     219     O        2         3.066449     3.453062    -0.519512    -0.386613
     220     O        2         3.057968     3.462654    -0.520622    -0.404686
     221     O        2         3.028802     3.479165    -0.507967    -0.450363
     222     O        2         3.060792     3.457921    -0.518712    -0.397129
     223     O        2         3.037167     3.471649    -0.508815    -0.434482
     224     O        2         3.073828     3.450020    -0.523848    -0.376192
     225     Ce       1         5.935352     5.040142     1.024506     0.895210
     226     Ce       1         5.853726     5.103714     1.042559     0.750012
     227     Ce       1         5.848284     5.102646     1.049070     0.745638
     228     Ce       1         5.862441     5.089980     1.047579     0.772461
     229     O        2         3.029907     3.481417    -0.511324    -0.451509
     230     O        2         3.037124     3.472957    -0.510081    -0.435833
     231     O        2         3.058903     3.462679    -0.521582    -0.403776
     232     O        2         3.051620     3.467929    -0.519549    -0.416309
     233     O        2         3.045691     3.466948    -0.512639    -0.421258
     234     O        2         3.018409     3.485353    -0.503761    -0.466944
     235     O        2         3.033800     3.477479    -0.511278    -0.443679
     236     O        2         3.067958     3.456209    -0.524167    -0.388251
     237     Ce       1         5.854166     5.100471     1.045363     0.753695
     238     Ce       1         5.940507     5.039796     1.019697     0.900710
     239     Ce       1         5.854813     5.101513     1.043674     0.753300
     240     Ce       1         5.927090     5.048374     1.024536     0.878716
     241     O        2         3.036760     3.475714    -0.512475    -0.438954
     242     O        2         3.064989     3.456320    -0.521310    -0.391331
     243     O        2         3.158346     3.372038    -0.530383    -0.213692
     244     O        2         3.183020     3.351446    -0.534466    -0.168426
     245     O        2         3.121822     3.393684    -0.515506    -0.271862
     246     O        2         3.142323     3.377802    -0.520126    -0.235479
     247     O        2         3.073200     3.450838    -0.524038    -0.377638
     248     O        2         3.062090     3.455409    -0.517498    -0.393319
     249     Ce       1         5.160466     5.777560     1.061975    -0.617094
     250     Ce       1         5.929193     5.044814     1.025992     0.884379
     251     Ce       1         5.848644     5.101664     1.049692     0.746981
     252     Ce       1         5.934931     5.046668     1.018400     0.888263
     253     O        2         3.076448     3.449105    -0.525553    -0.372657
     254     O        2         3.072077     3.451034    -0.523111    -0.378958
     255     O        2         3.037192     3.474513    -0.511705    -0.437321
     256     O        2         3.077564     3.448321    -0.525885    -0.370757
     257     O        2         3.182056     3.345663    -0.527719    -0.163607
     258     O        2         3.029399     3.478014    -0.507412    -0.448615
     259     O        2         3.022081     3.484793    -0.506875    -0.462712
     260     O        2         3.063970     3.455505    -0.519476    -0.391535
     261     Ce       1         5.853639     5.097531     1.048830     0.756108
     262     Ce       1         5.854915     5.097407     1.047678     0.757507
     263     Ce       1         5.934548     5.040872     1.024579     0.893676
     264     Ce       1         5.939495     5.041210     1.019295     0.898285
     265     O        2         3.043798     3.468906    -0.512704    -0.425109
     266     O        2         3.069792     3.453976    -0.523768    -0.384184
     267     O        2         3.050545     3.464901    -0.515446    -0.414356
     268     O        2         3.145502     3.379694    -0.525195    -0.234192
     269     O        2         3.090674     3.436597    -0.527271    -0.345923
     270     O        2         3.043156     3.471803    -0.514960    -0.428647
     271     O        2         3.040164     3.471089    -0.511253    -0.430924
     272     O        2         3.061463     3.459407    -0.520870    -0.397943
     273     Ce       1         5.849730     5.101235     1.049035     0.748495
     274     Ce       1         5.857682     5.095896     1.046422     0.761787
     275     Ce       1         5.931889     5.042501     1.025610     0.889389
     276     Ce       1         5.934615     5.046469     1.018917     0.888146
     277     O        2         3.029746     3.479351    -0.509098    -0.449605
     278     O        2         3.025523     3.485665    -0.511188    -0.460141
     279     O        2         3.074330     3.449160    -0.523490    -0.374830
     280     O        2         3.061509     3.456304    -0.517813    -0.394795
     281     O        2         3.098817     3.436433    -0.535250    -0.337615
     282     O        2         3.055712     3.462223    -0.517935    -0.406511
     283     O        2         3.067543     3.457473    -0.525016    -0.389930
     284     O        2         3.026900     3.480578    -0.507479    -0.453678
     285     Ce       1         5.850162     5.087130     1.062707     0.763032
     286     Ce       1         5.853302     5.096564     1.050134     0.756738
     287     Ce       1         5.859369     5.093471     1.047161     0.765898
     288     Ce       1         5.931806     5.048374     1.019821     0.883432
     289     O        2         3.025849     3.481850    -0.507699    -0.456001
     290     O        2         3.076620     3.447692    -0.524312    -0.371072
     291     O        2         3.147604     3.378329    -0.525933    -0.230725
     292     O        2         3.021811     3.484875    -0.506686    -0.463064
     293     O        2         3.091859     3.437589    -0.529448    -0.345729
     294     O        2         3.067535     3.457170    -0.524706    -0.389635
     295     O        2         3.032354     3.477927    -0.510280    -0.445573
     296     O        2         3.042668     3.473675    -0.516343    -0.431007
     297     Ce       1         5.861718     5.091956     1.046326     0.769761
     298     Ce       1         5.855376     5.094769     1.049855     0.760606
     299     Ce       1         5.859780     5.095715     1.044505     0.764066
     300     Ce       1         5.931940     5.049892     1.018168     0.882048
     301     O        2         3.034637     3.478437    -0.513074    -0.443799
     302     O        2         3.067136     3.453323    -0.520459    -0.386186
     303     O        2         3.031187     3.476351    -0.507539    -0.445164
     304     O        2         3.070499     3.452236    -0.522735    -0.381738
     305     O        2         3.036757     3.475315    -0.512072    -0.438558
     306     O        2         3.096493     3.419352    -0.515845    -0.322858
     307     O        2         3.080094     3.446912    -0.527006    -0.366819
     308     O        2         3.071379     3.454014    -0.525393    -0.382636
     309     Ce       1         5.931276     5.046474     1.022250     0.884801
     310     Ce       1         5.934533     5.041001     1.024466     0.893532
     311     Ce       1         5.860415     5.091285     1.048301     0.769130
     312     Ce       1         5.925916     5.045572     1.028512     0.880344
     313     O        2         3.094169     3.418175    -0.512344    -0.324006
     314     O        2         3.173489     3.359237    -0.532726    -0.185748
     315     O        2         3.073046     3.450917    -0.523963    -0.377871
     316     O        2         3.072591     3.448339    -0.520930    -0.375749
     317     O        2         3.047545     3.464702    -0.512246    -0.417157
     318     O        2         3.056573     3.461978    -0.518551    -0.405404
     319     O        2         3.171565     3.356806    -0.528371    -0.185241
     320     O        2         3.153816     3.375491    -0.529307    -0.221675
     321     Ce       1         5.934902     5.042009     1.023089     0.892893
     322     Ce       1         5.848356     5.101724     1.049920     0.746632
     323     Ce       1         5.848212     5.103446     1.048342     0.744766
 # Total charge and spin     1294.000000  1292.000000    -0.000000     2.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Ce     1      12.000    6.730   5.946            0.784     -0.676
      2       O      2       6.000    2.715   2.948           -0.233      0.336
      3       O      2       6.000    2.626   3.031           -0.405      0.342
      4       O      2       6.000    2.714   2.948           -0.234      0.339
      5       O      2       6.000    2.673   2.998           -0.325      0.329
      6       O      2       6.000    2.634   3.027           -0.393      0.340
      7       O      2       6.000    2.756   2.918           -0.162      0.327
      8       O      2       6.000    2.675   2.998           -0.323      0.327
      9       O      2       6.000    2.790   2.891           -0.101      0.319
     10       Ce     1      12.000    6.654   6.007            0.647     -0.660
     11       Ce     1      12.000    6.732   5.936            0.796     -0.668
     12       Ce     1      12.000    6.656   5.996            0.660     -0.652
     13       Ce     1      12.000    6.726   5.946            0.780     -0.672
     14       O      2       6.000    2.687   2.986           -0.299      0.328
     15       O      2       6.000    2.656   3.011           -0.355      0.333
     16       O      2       6.000    2.667   3.004           -0.337      0.328
     17       O      2       6.000    2.659   3.010           -0.351      0.331
     18       O      2       6.000    2.620   3.037           -0.417      0.343
     19       O      2       6.000    2.680   2.986           -0.306      0.334
     20       O      2       6.000    2.644   3.018           -0.374      0.338
     21       O      2       6.000    2.657   3.009           -0.352      0.334
     22       Ce     1      12.000    6.733   5.945            0.788     -0.677
     23       Ce     1      12.000    6.736   5.945            0.791     -0.681
     24       Ce     1      12.000    6.728   5.939            0.789     -0.668
     25       Ce     1      12.000    6.730   5.939            0.791     -0.668
     26       O      2       6.000    2.767   2.906           -0.139      0.326
     27       O      2       6.000    2.838   2.837            0.001      0.325
     28       O      2       6.000    2.671   3.000           -0.330      0.329
     29       O      2       6.000    2.737   2.937           -0.200      0.326
     30       O      2       6.000    2.750   2.927           -0.177      0.323
     31       O      2       6.000    2.671   2.998           -0.327      0.332
     32       O      2       6.000    2.791   2.877           -0.086      0.333
     33       O      2       6.000    2.702   2.961           -0.259      0.337
     34       Ce     1      12.000    6.653   5.999            0.654     -0.652
     35       Ce     1      12.000    5.975   6.661           -0.686     -0.636
     36       Ce     1      12.000    6.648   6.006            0.641     -0.654
     37       Ce     1      12.000    6.656   6.006            0.651     -0.662
     38       O      2       6.000    2.699   2.961           -0.262      0.340
     39       O      2       6.000    2.731   2.937           -0.206      0.331
     40       O      2       6.000    2.770   2.904           -0.134      0.326
     41       O      2       6.000    2.745   2.959           -0.214      0.295
     42       O      2       6.000    2.754   2.922           -0.168      0.324
     43       O      2       6.000    2.708   2.950           -0.242      0.342
     44       O      2       6.000    2.668   2.996           -0.328      0.336
     45       O      2       6.000    2.671   3.002           -0.332      0.327
     46       Ce     1      12.000    5.975   6.659           -0.684     -0.634
     47       Ce     1      12.000    6.654   5.977            0.676     -0.631
     48       Ce     1      12.000    6.737   5.868            0.869     -0.605
     49       Ce     1      12.000    6.740   5.942            0.798     -0.683
     50       O      2       6.000    2.629   3.030           -0.400      0.341
     51       O      2       6.000    2.680   2.992           -0.312      0.328
     52       O      2       6.000    2.645   3.020           -0.375      0.335
     53       O      2       6.000    2.662   3.002           -0.340      0.336
     54       O      2       6.000    2.661   3.010           -0.349      0.329
     55       O      2       6.000    2.670   3.002           -0.332      0.328
     56       O      2       6.000    2.746   2.926           -0.180      0.328
     57       O      2       6.000    2.668   3.004           -0.336      0.329
     58       Ce     1      12.000    6.660   5.998            0.662     -0.658
     59       Ce     1      12.000    6.656   5.995            0.660     -0.651
     60       Ce     1      12.000    6.655   5.994            0.661     -0.650
     61       Ce     1      12.000    6.732   5.940            0.792     -0.672
     62       O      2       6.000    2.719   2.946           -0.228      0.335
     63       O      2       6.000    2.717   2.994           -0.277      0.290
     64       O      2       6.000    2.765   2.942           -0.177      0.293
     65       O      2       6.000    2.671   3.027           -0.356      0.301
     66       O      2       6.000    2.787   2.885           -0.097      0.328
     67       O      2       6.000    2.640   3.018           -0.379      0.342
     68       O      2       6.000    2.742   2.922           -0.180      0.335
     69       Ce     1      12.000    6.712   5.904            0.807     -0.616
     70       Ce     1      12.000    6.723   5.898            0.825     -0.621
     71       Ce     1      12.000    6.727   5.922            0.805     -0.649
     72       Ce     1      12.000    6.666   5.968            0.699     -0.634
     73       O      2       6.000    2.640   3.021           -0.381      0.338
     74       O      2       6.000    2.714   2.950           -0.236      0.336
     75       O      2       6.000    2.677   2.995           -0.318      0.329
     76       O      2       6.000    2.731   2.937           -0.205      0.332
     77       O      2       6.000    2.700   2.966           -0.266      0.334
     78       O      2       6.000    2.674   2.995           -0.321      0.331
     79       O      2       6.000    2.751   2.929           -0.179      0.320
     80       O      2       6.000    2.765   2.909           -0.144      0.327
     81       Ce     1      12.000    6.732   5.941            0.791     -0.673
     82       Ce     1      12.000    6.000   6.662           -0.662     -0.661
     83       Ce     1      12.000    6.728   5.924            0.805     -0.652
     84       Ce     1      12.000    5.990   6.664           -0.674     -0.653
     85       O      2       6.000    2.786   2.887           -0.100      0.327
     86       O      2       6.000    2.607   3.050           -0.443      0.343
     87       O      2       6.000    2.740   2.932           -0.192      0.328
     88       O      2       6.000    2.734   2.939           -0.205      0.328
     89       O      2       6.000    2.742   2.936           -0.194      0.322
     90       O      2       6.000    2.764   2.910           -0.147      0.326
     91       O      2       6.000    2.658   3.011           -0.353      0.331
     92       O      2       6.000    2.681   2.994           -0.313      0.326
     93       Ce     1      12.000    5.988   6.663           -0.675     -0.651
     94       Ce     1      12.000    6.650   6.008            0.642     -0.659
     95       Ce     1      12.000    6.652   5.996            0.657     -0.648
     96       Ce     1      12.000    6.725   5.954            0.772     -0.679
     97       O      2       6.000    2.679   2.977           -0.298      0.344
     98       O      2       6.000    2.667   3.003           -0.336      0.329
     99       O      2       6.000    2.722   2.984           -0.262      0.294
    100       O      2       6.000    2.648   3.014           -0.366      0.337
    101       O      2       6.000    2.660   3.009           -0.348      0.331
    102       O      2       6.000    2.685   2.983           -0.297      0.332
    103       O      2       6.000    2.679   2.996           -0.316      0.325
    104       O      2       6.000    2.655   3.002           -0.347      0.342
    105       Ce     1      12.000    6.661   5.968            0.693     -0.630
    106       Ce     1      12.000    6.651   5.999            0.652     -0.649
    107       Ce     1      12.000    6.652   6.006            0.646     -0.657
    108       Ce     1      12.000    6.730   5.939            0.792     -0.669
    109       O      2       6.000    2.746   2.922           -0.176      0.332
    110       O      2       6.000    2.630   3.028           -0.397      0.342
    111       O      2       6.000    2.703   2.961           -0.259      0.336
    112       O      2       6.000    2.652   3.011           -0.360      0.337
    113       O      2       6.000    2.672   3.003           -0.332      0.325
    114       O      2       6.000    2.758   2.918           -0.160      0.323
    115       O      2       6.000    2.678   2.994           -0.316      0.328
    116       O      2       6.000    2.739   2.935           -0.196      0.326
    117       Ce     1      12.000    6.729   5.939            0.790     -0.667
    118       Ce     1      12.000    6.736   5.938            0.797     -0.674
    119       Ce     1      12.000    6.656   6.000            0.656     -0.656
    120       Ce     1      12.000    6.660   5.994            0.666     -0.654
    121       O      2       6.000    2.641   3.021           -0.380      0.338
    122       O      2       6.000    2.648   3.019           -0.371      0.333
    123       O      2       6.000    2.682   2.992           -0.310      0.326
    124       O      2       6.000    2.671   2.998           -0.327      0.331
    125       O      2       6.000    2.664   3.001           -0.337      0.335
    126       O      2       6.000    2.666   3.006           -0.340      0.328
    127       O      2       6.000    2.668   3.004           -0.336      0.328
    128       O      2       6.000    2.642   3.022           -0.380      0.336
    129       Ce     1      12.000    6.651   6.009            0.642     -0.660
    130       Ce     1      12.000    6.656   5.998            0.659     -0.654
    131       Ce     1      12.000    6.657   6.001            0.656     -0.657
    132       Ce     1      12.000    6.725   5.949            0.777     -0.674
    133       O      2       6.000    2.664   3.010           -0.346      0.326
    134       O      2       6.000    2.674   3.000           -0.327      0.326
    135       O      2       6.000    2.652   3.017           -0.365      0.332
    136       O      2       6.000    2.646   3.014           -0.368      0.340
    137       O      2       6.000    2.662   3.001           -0.339      0.337
    138       O      2       6.000    2.629   3.034           -0.404      0.337
    139       O      2       6.000    2.649   3.016           -0.367      0.335
    140       O      2       6.000    2.635   3.026           -0.390      0.339
    141       Ce     1      12.000    6.649   6.008            0.641     -0.657
    142       Ce     1      12.000    6.728   5.948            0.780     -0.677
    143       Ce     1      12.000    6.732   5.944            0.788     -0.676
    144       Ce     1      12.000    6.653   5.978            0.675     -0.631
    145       O      2       6.000    2.750   2.922           -0.173      0.328
    146       O      2       6.000    2.769   2.907           -0.137      0.324
    147       O      2       6.000    2.610   3.048           -0.438      0.343
    148       O      2       6.000    2.634   3.029           -0.395      0.337
    149       O      2       6.000    2.641   3.020           -0.379      0.339
    150       O      2       6.000    2.649   3.017           -0.368      0.334
    151       O      2       6.000    2.772   2.897           -0.124      0.331
    152       O      2       6.000    2.744   2.930           -0.186      0.326
    153       Ce     1      12.000    6.731   5.951            0.781     -0.682
    154       Ce     1      12.000    6.733   5.946            0.788     -0.679
    155       Ce     1      12.000    6.651   5.986            0.665     -0.637
    156       Ce     1      12.000    6.730   5.947            0.783     -0.678
    157       O      2       6.000    2.642   3.017           -0.375      0.341
    158       O      2       6.000    2.738   2.936           -0.197      0.326
    159       O      2       6.000    2.676   2.994           -0.318      0.330
    160       O      2       6.000    2.739   2.934           -0.194      0.327
    161       O      2       6.000    2.694   2.969           -0.275      0.337
    162       O      2       6.000    2.667   3.004           -0.336      0.329
    163       O      2       6.000    2.765   2.907           -0.142      0.327
    164       O      2       6.000    2.660   3.011           -0.351      0.329
    165       Ce     1      12.000    6.653   6.004            0.649     -0.656
    166       Ce     1      12.000    5.994   6.661           -0.667     -0.655
    167       Ce     1      12.000    6.647   6.011            0.636     -0.658
    168       Ce     1      12.000    6.731   5.947            0.784     -0.678
    169       O      2       6.000    2.710   2.958           -0.248      0.332
    170       O      2       6.000    2.708   2.998           -0.290      0.294
    171       O      2       6.000    2.666   3.007           -0.341      0.327
    172       O      2       6.000    2.683   2.990           -0.307      0.327
    173       O      2       6.000    2.650   3.018           -0.369      0.332
    174       O      2       6.000    2.656   3.006           -0.350      0.339
    175       O      2       6.000    2.678   2.988           -0.310      0.334
    176       O      2       6.000    2.631   3.020           -0.389      0.349
    177       Ce     1      12.000    6.655   6.008            0.647     -0.664
    178       Ce     1      12.000    6.666   5.962            0.704     -0.629
    179       Ce     1      12.000    6.655   6.002            0.653     -0.656
    180       Ce     1      12.000    6.704   5.911            0.793     -0.615
    181       O      2       6.000    2.673   2.983           -0.309      0.344
    182       O      2       6.000    2.752   2.920           -0.168      0.328
    183       O      2       6.000    2.644   3.016           -0.372      0.340
    184       O      2       6.000    2.731   2.934           -0.203      0.336
    185       O      2       6.000    2.750   2.923           -0.173      0.327
    186       O      2       6.000    2.682   2.993           -0.312      0.325
    187       O      2       6.000    2.751   2.920           -0.169      0.329
    188       O      2       6.000    2.628   3.030           -0.402      0.341
    189       Ce     1      12.000    6.733   5.939            0.794     -0.672
    190       Ce     1      12.000    6.000   6.657           -0.657     -0.658
    191       Ce     1      12.000    6.647   6.007            0.640     -0.655
    192       Ce     1      12.000    6.734   5.932            0.802     -0.665
    193       O      2       6.000    2.809   2.864           -0.056      0.327
    194       O      2       6.000    2.762   2.915           -0.153      0.323
    195       O      2       6.000    2.754   2.920           -0.166      0.325
    196       O      2       6.000    2.677   2.992           -0.314      0.331
    197       O      2       6.000    2.657   3.006           -0.349      0.337
    198       O      2       6.000    2.744   2.927           -0.183      0.328
    199       O      2       6.000    2.737   2.935           -0.198      0.329
    200       O      2       6.000    2.831   2.842           -0.011      0.327
    201       Ce     1      12.000    6.664   5.986            0.677     -0.650
    202       Ce     1      12.000    6.669   5.985            0.684     -0.654
    203       Ce     1      12.000    6.656   5.998            0.658     -0.654
    204       Ce     1      12.000    6.670   5.957            0.713     -0.627
    205       O      2       6.000    2.682   2.987           -0.305      0.331
    206       O      2       6.000    2.673   2.997           -0.324      0.330
    207       O      2       6.000    2.755   2.920           -0.166      0.325
    208       O      2       6.000    2.752   2.919           -0.167      0.329
    209       O      2       6.000    2.749   2.921           -0.172      0.329
    210       O      2       6.000    2.765   2.914           -0.148      0.321
    211       O      2       6.000    2.677   2.994           -0.317      0.329
    212       O      2       6.000    2.643   3.015           -0.372      0.342
    213       Ce     1      12.000    5.991   6.660           -0.669     -0.651
    214       Ce     1      12.000    6.656   6.003            0.653     -0.659
    215       Ce     1      12.000    6.656   5.993            0.663     -0.648
    216       Ce     1      12.000    6.737   5.928            0.809     -0.665
    217       O      2       6.000    2.674   2.998           -0.324      0.329
    218       O      2       6.000    2.672   2.995           -0.323      0.332
    219       O      2       6.000    2.667   3.001           -0.334      0.333
    220       O      2       6.000    2.660   3.011           -0.351      0.329
    221       O      2       6.000    2.635   3.024           -0.389      0.341
    222       O      2       6.000    2.661   3.005           -0.343      0.334
    223       O      2       6.000    2.643   3.018           -0.374      0.339
    224       O      2       6.000    2.672   2.998           -0.326      0.330
    225       Ce     1      12.000    6.737   5.934            0.803     -0.671
    226       Ce     1      12.000    6.648   6.016            0.632     -0.663
    227       Ce     1      12.000    6.650   6.007            0.644     -0.657
    228       Ce     1      12.000    6.666   5.988            0.677     -0.654
    229       O      2       6.000    2.637   3.027           -0.390      0.336
    230       O      2       6.000    2.643   3.018           -0.376      0.339
    231       O      2       6.000    2.661   3.011           -0.350      0.328
    232       O      2       6.000    2.654   3.015           -0.361      0.331
    233       O      2       6.000    2.650   3.014           -0.364      0.336
    234       O      2       6.000    2.628   3.031           -0.403      0.342
    235       O      2       6.000    2.641   3.024           -0.383      0.336
    236       O      2       6.000    2.669   3.005           -0.337      0.326
    237       Ce     1      12.000    6.650   6.013            0.637     -0.663
    238       Ce     1      12.000    6.734   5.943            0.791     -0.677
    239       Ce     1      12.000    6.647   6.013            0.634     -0.661
    240       Ce     1      12.000    6.729   5.942            0.787     -0.671
    241       O      2       6.000    2.642   3.022           -0.379      0.336
    242       O      2       6.000    2.666   3.004           -0.338      0.330
    243       O      2       6.000    2.745   2.931           -0.186      0.324
    244       O      2       6.000    2.766   2.912           -0.146      0.322
    245       O      2       6.000    2.715   2.949           -0.233      0.336
    246       O      2       6.000    2.731   2.934           -0.203      0.335
    247       O      2       6.000    2.672   2.999           -0.327      0.329
    248       O      2       6.000    2.663   3.002           -0.339      0.336
    249       Ce     1      12.000    5.998   6.661           -0.663     -0.658
    250       Ce     1      12.000    6.731   5.942            0.789     -0.673
    251       Ce     1      12.000    6.651   6.006            0.645     -0.657
    252       Ce     1      12.000    6.730   5.953            0.777     -0.683
    253       O      2       6.000    2.675   2.997           -0.322      0.328
    254       O      2       6.000    2.672   2.999           -0.327      0.328
    255       O      2       6.000    2.643   3.020           -0.378      0.337
    256       O      2       6.000    2.675   2.996           -0.321      0.329
    257       O      2       6.000    2.764   2.907           -0.143      0.329
    258       O      2       6.000    2.637   3.024           -0.387      0.338
    259       O      2       6.000    2.633   3.032           -0.399      0.336
    260       O      2       6.000    2.665   3.004           -0.339      0.330
    261       Ce     1      12.000    6.659   5.996            0.664     -0.655
    262       Ce     1      12.000    6.657   6.002            0.655     -0.659
    263       Ce     1      12.000    6.729   5.943            0.785     -0.672
    264       Ce     1      12.000    6.734   5.944            0.790     -0.678
    265       O      2       6.000    2.649   3.016           -0.367      0.336
    266       O      2       6.000    2.669   3.002           -0.334      0.329
    267       O      2       6.000    2.654   3.012           -0.358      0.334
    268       O      2       6.000    2.734   2.937           -0.203      0.330
    269       O      2       6.000    2.686   2.985           -0.299      0.330
    270       O      2       6.000    2.648   3.018           -0.370      0.335
    271       O      2       6.000    2.645   3.016           -0.371      0.339
    272       O      2       6.000    2.662   3.007           -0.345      0.331
    273       Ce     1      12.000    6.650   6.003            0.647     -0.653
    274       Ce     1      12.000    6.659   5.999            0.660     -0.658
    275       Ce     1      12.000    6.732   5.939            0.794     -0.671
    276       Ce     1      12.000    6.730   5.949            0.781     -0.679
    277       O      2       6.000    2.637   3.025           -0.388      0.338
    278       O      2       6.000    2.634   3.032           -0.398      0.335
    279       O      2       6.000    2.674   2.997           -0.323      0.329
    280       O      2       6.000    2.662   3.004           -0.342      0.334
    281       O      2       6.000    2.692   2.984           -0.292      0.324
    282       O      2       6.000    2.658   3.009           -0.351      0.333
    283       O      2       6.000    2.667   3.006           -0.338      0.327
    284       O      2       6.000    2.636   3.027           -0.391      0.337
    285       Ce     1      12.000    6.653   5.984            0.668     -0.637
    286       Ce     1      12.000    6.656   6.001            0.655     -0.658
    287       Ce     1      12.000    6.653   5.999            0.654     -0.652
    288       Ce     1      12.000    6.730   5.947            0.783     -0.678
    289       O      2       6.000    2.634   3.028           -0.394      0.338
    290       O      2       6.000    2.675   2.996           -0.321      0.329
    291       O      2       6.000    2.736   2.936           -0.200      0.329
    292       O      2       6.000    2.631   3.031           -0.400      0.339
    293       O      2       6.000    2.687   2.986           -0.299      0.327
    294       O      2       6.000    2.668   3.005           -0.337      0.328
    295       O      2       6.000    2.639   3.023           -0.384      0.339
    296       O      2       6.000    2.648   3.022           -0.374      0.330
    297       Ce     1      12.000    6.671   5.985            0.686     -0.657
    298       Ce     1      12.000    6.655   6.004            0.652     -0.659
    299       Ce     1      12.000    6.660   5.998            0.662     -0.659
    300       Ce     1      12.000    6.733   5.951            0.782     -0.684
    301       O      2       6.000    2.641   3.024           -0.383      0.334
    302       O      2       6.000    2.668   3.001           -0.333      0.331
    303       O      2       6.000    2.638   3.022           -0.383      0.340
    304       O      2       6.000    2.671   3.000           -0.330      0.329
    305       O      2       6.000    2.644   3.023           -0.378      0.333
    306       O      2       6.000    2.694   2.972           -0.278      0.334
    307       O      2       6.000    2.677   2.995           -0.318      0.327
    308       O      2       6.000    2.671   3.002           -0.331      0.327
    309       Ce     1      12.000    6.732   5.945            0.787     -0.676
    310       Ce     1      12.000    6.728   5.944            0.784     -0.672
    311       Ce     1      12.000    6.662   5.993            0.669     -0.655
    312       Ce     1      12.000    6.732   5.932            0.800     -0.664
    313       O      2       6.000    2.692   2.971           -0.279      0.337
    314       O      2       6.000    2.757   2.919           -0.162      0.324
    315       O      2       6.000    2.673   3.000           -0.327      0.328
    316       O      2       6.000    2.671   2.995           -0.324      0.334
    317       O      2       6.000    2.650   3.010           -0.360      0.339
    318       O      2       6.000    2.659   3.010           -0.351      0.332
    319       O      2       6.000    2.755   2.916           -0.161      0.328
    320       O      2       6.000    2.741   2.933           -0.192      0.325
    321       Ce     1      12.000    6.733   5.941            0.792     -0.675
    322       Ce     1      12.000    6.655   5.993            0.662     -0.649
    323       Ce     1      12.000    6.651   6.010            0.640     -0.661

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

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -7650.162510208070671

 --------  Informations at step =    12 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7650.1625102081
  Internal Pressure [bar]    =       789.7969260896
  Real energy change         =         0.0012314227
  Predicted change in energy =        -0.0017105670
  Scaling factor             =         0.0000000000
  Step size                  =         0.0305905162
  Trust radius               =         1.8897261329
  Decrease in energy         =                   NO
  Used time                  =              343.149

  Convergence check :
  Max. step size             =         0.0305905162
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0052794694
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0049698885
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008901447
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       788.7836760896
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                          4779.764866
 CELL| Vector a [angstrom]:      16.846     0.000     0.000   |a| =    16.846358
 CELL| Vector b [angstrom]:      -0.018    16.831     0.000   |b| =    16.831108
 CELL| Vector c [angstrom]:       0.031     0.030    16.857   |c| =    16.857354
 CELL| Angle (b,c), alpha [degree]:                                    89.899639
 CELL| Angle (a,c), beta  [degree]:                                    89.896083
 CELL| Angle (a,b), gamma [degree]:                                    90.059978
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1948792          cutoff [a.u.]          250.00
 count for grid        2:        1173792          cutoff [a.u.]           83.33
 count for grid        3:         898014          cutoff [a.u.]           27.78
 count for grid        4:         574042          cutoff [a.u.]            9.26
 total gridlevel count  :        4594640

 PW_GRID| Information for grid number                                         53
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.2333E-02     Volume (a.u.^3)     32255.4525
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           144000.0      144000      144000
 PW_GRID|   G-Rays                                 600.0         600         600
 PW_GRID|   Real Space Points                   144000.0      172800      115200

 PW_GRID| Information for grid number                                         54
 PW_GRID| Number of the reference grid                                        53
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -67      67                Points:         135
 PW_GRID|   Bounds   2            -67      67                Points:         135
 PW_GRID|   Bounds   3            -67      67                Points:         135
 PW_GRID| Volume element (a.u.^3)  0.1311E-01     Volume (a.u.^3)     32255.4525
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            25628.9       25785       25515
 PW_GRID|   G-Rays                                 189.8         191         189
 PW_GRID|   Real Space Points                    25628.9       36450       18225

 PW_GRID| Information for grid number                                         55
 PW_GRID| Number of the reference grid                                        53
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.7646E-01     Volume (a.u.^3)     32255.4525
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        4500        4275
 PW_GRID|   G-Rays                                  58.6          60          57
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         56
 PW_GRID| Number of the reference grid                                        53
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      9.3
 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            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3540         Volume (a.u.^3)     32255.4525
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        1080         675

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         53
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 130.0         130         130
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110

 RS_GRID| Information for grid number                                         54
 RS_GRID|   Bounds   1            -67      67                Points:         135
 RS_GRID|   Bounds   2            -67      67                Points:         135
 RS_GRID|   Bounds   3            -67      67                Points:         135
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         32
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         32
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.8          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.5          87          86

 RS_GRID| Information for grid number                                         55
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         56
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1294
 Number of occupied orbitals:                                               1294
 Number of molecular orbitals:                                              1294

 Spin 2

 Number of electrons:                                                       1292
 Number of occupied orbitals:                                               1292
 Number of molecular orbitals:                                              1292

 Number of orbital functions:                                               7331
 Number of independent orbital functions:                                   7331

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   15.1     0.00014568     -7650.1182681157 -7.65E+03
     2 OT DIIS     0.80E-01   25.7     0.00006436     -7650.1404790274 -2.22E-02
     3 OT DIIS     0.80E-01   25.7     0.00003933     -7650.1471506598 -6.67E-03
     4 OT DIIS     0.80E-01   25.7     0.00003049     -7650.1514803316 -4.33E-03
     5 OT DIIS     0.80E-01   25.7     0.00002086     -7650.1569182408 -5.44E-03
     6 OT DIIS     0.80E-01   25.7     0.00001616     -7650.1598043956 -2.89E-03
     7 OT DIIS     0.80E-01   25.7     0.00001369     -7650.1616600198 -1.86E-03
     8 OT DIIS     0.80E-01   25.8     0.00001223     -7650.1631887663 -1.53E-03
     9 OT DIIS     0.80E-01   25.7     0.00001154     -7650.1642232055 -1.03E-03
    10 OT DIIS     0.80E-01   25.7     0.00001055     -7650.1659418088 -1.72E-03
    11 OT DIIS     0.80E-01   26.2     0.00000975     -7650.1676756099 -1.73E-03

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


  Electronic density on regular grids:      -2585.9999999996        0.0000000004
  Core density on regular grids:             2586.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000003405
  Self energy of the core charge distribution:             -17287.76728836410985
  Core Hamiltonian energy:                                   4494.57097732030161
  Hartree energy:                                            6463.46847988418176
  Exchange-correlation energy:                              -1320.43984445033175

  Total energy:                                             -7650.16767560992412

  outer SCF iter =    1 RMS gradient =   0.97E-05 energy =      -7650.1676756099
  outer SCF loop converged in   1 iterations or   11 steps


  Integrated absolute spin density  :                             162.6132280701
  Ideal and single determinant S**2 :                    2.000000      68.855471

 The sum of alpha and beta density is written in cube file format to the file:

 cp2k-ELECTRON_DENSITY-1_13.cube

 The spin density is written in cube file format to the file:

 cp2k-SPIN_DENSITY-1_13.cube

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Ce       1         5.925457     5.052643     1.021900     0.872815
       2     O        2         3.125120     3.390720    -0.515840    -0.265600
       3     O        2         3.015222     3.488107    -0.503329    -0.472886
       4     O        2         3.117522     3.397029    -0.514551    -0.279507
       5     O        2         3.077526     3.447591    -0.525117    -0.370065
       6     O        2         3.026288     3.481640    -0.507928    -0.455351
       7     O        2         3.170642     3.357702    -0.528344    -0.187060
       8     O        2         3.073566     3.449155    -0.522721    -0.375589
       9     O        2         3.197276     3.337249    -0.534526    -0.139973
      10     Ce       1         5.848759     5.105381     1.045859     0.743378
      11     Ce       1         5.930512     5.042926     1.026562     0.887586
      12     Ce       1         5.844376     5.102733     1.052891     0.741643
      13     Ce       1         5.925965     5.047982     1.026052     0.877983
      14     O        2         3.085074     3.439979    -0.525053    -0.354905
      15     O        2         3.056420     3.463059    -0.519479    -0.406640
      16     O        2         3.063263     3.457202    -0.520464    -0.393939
      17     O        2         3.056762     3.461500    -0.518261    -0.404738
      18     O        2         3.005725     3.494645    -0.500370    -0.488919
      19     O        2         3.084492     3.438794    -0.523286    -0.354303
      20     O        2         3.033641     3.475181    -0.508823    -0.441540
      21     O        2         3.053838     3.462394    -0.516232    -0.408556
      22     Ce       1         5.938522     5.039535     1.021943     0.898987
      23     Ce       1         5.943089     5.038450     1.018460     0.904639
      24     Ce       1         5.932146     5.042719     1.025135     0.889427
      25     Ce       1         5.931423     5.045196     1.023381     0.886227
      26     O        2         3.184530     3.349806    -0.534336    -0.165275
      27     O        2         3.267497     3.260910    -0.528407     0.006588
      28     O        2         3.069181     3.455816    -0.524997    -0.386634
      29     O        2         3.147797     3.378622    -0.526420    -0.230825
      30     O        2         3.170224     3.368051    -0.538274    -0.197827
      31     O        2         3.078336     3.445816    -0.524152    -0.367480
      32     O        2         3.212989     3.307039    -0.520027    -0.094050
      33     O        2         3.109599     3.404193    -0.513792    -0.294594
      34     Ce       1         5.855138     5.092374     1.052488     0.762765
      35     Ce       1         5.143248     5.783030     1.073722    -0.639782
      36     Ce       1         5.843763     5.107309     1.048928     0.736454
      37     Ce       1         5.843063     5.110159     1.046777     0.732904
      38     O        2         3.110452     3.409906    -0.520358    -0.299453
      39     O        2         3.151899     3.374846    -0.526746    -0.222947
      40     O        2         3.182550     3.346020    -0.528569    -0.163470
      41     O        2         3.150860     3.404575    -0.555434    -0.253715
      42     O        2         3.178261     3.358643    -0.536904    -0.180382
      43     O        2         3.115911     3.395830    -0.511740    -0.279919
      44     O        2         3.070938     3.449952    -0.520890    -0.379014
      45     O        2         3.073375     3.451780    -0.525155    -0.378405
      46     Ce       1         5.147292     5.776826     1.075883    -0.629534
      47     Ce       1         5.850107     5.085891     1.064002     0.764216
      48     Ce       1         5.994834     5.066375     0.938790     0.928459
      49     Ce       1         5.948045     5.035742     1.016213     0.912303
      50     O        2         3.020328     3.484452    -0.504781    -0.464124
      51     O        2         3.075892     3.445903    -0.521795    -0.370011
      52     O        2         3.041961     3.470462    -0.512423    -0.428502
      53     O        2         3.058128     3.460012    -0.518139    -0.401884
      54     O        2         3.060701     3.465745    -0.526445    -0.405044
      55     O        2         3.070121     3.453768    -0.523889    -0.383647
      56     O        2         3.162241     3.367573    -0.529814    -0.205332
      57     O        2         3.063630     3.457379    -0.521009    -0.393749
      58     Ce       1         5.857531     5.092816     1.049653     0.764716
      59     Ce       1         5.838580     5.104236     1.057183     0.734344
      60     Ce       1         5.840546     5.105180     1.054275     0.735366
      61     Ce       1         5.928004     5.047134     1.024862     0.880869
      62     O        2         3.126409     3.392327    -0.518736    -0.265918
      63     O        2         3.117023     3.447977    -0.565000    -0.330953
      64     O        2         3.181008     3.385362    -0.566370    -0.204354
      65     O        2         3.065524     3.483217    -0.548741    -0.417694
      66     O        2         3.209194     3.322110    -0.531304    -0.112916
      67     O        2         3.029214     3.476232    -0.505445    -0.447018
      68     O        2         3.158218     3.365074    -0.523292    -0.206856
      69     Ce       1         5.973268     5.087662     0.939070     0.885606
      70     Ce       1         5.989234     5.077226     0.933539     0.912008
      71     Ce       1         5.929542     5.031813     1.038645     0.897729
      72     Ce       1         5.869675     5.068345     1.061980     0.801329
      73     O        2         3.030813     3.477974    -0.508787    -0.447162
      74     O        2         3.110999     3.402314    -0.513313    -0.291315
      75     O        2         3.076238     3.445681    -0.521920    -0.369443
      76     O        2         3.139913     3.376784    -0.516697    -0.236871
      77     O        2         3.105830     3.411578    -0.517407    -0.305748
      78     O        2         3.080095     3.443387    -0.523482    -0.363291
      79     O        2         3.165147     3.367162    -0.532309    -0.202015
      80     O        2         3.185172     3.349877    -0.535049    -0.164705
      81     Ce       1         5.924343     5.050497     1.025160     0.873845
      82     Ce       1         5.171653     5.768139     1.060209    -0.596486
      83     Ce       1         5.930337     5.030402     1.039262     0.899935
      84     Ce       1         5.160296     5.777939     1.061766    -0.617643
      85     O        2         3.210536     3.323599    -0.534135    -0.113063
      86     O        2         2.995437     3.503507    -0.498944    -0.508070
      87     O        2         3.151304     3.374605    -0.525909    -0.223301
      88     O        2         3.148510     3.378762    -0.527271    -0.230252
      89     O        2         3.153234     3.378025    -0.531258    -0.224791
      90     O        2         3.179932     3.350592    -0.530524    -0.170661
      91     O        2         3.052134     3.465330    -0.517464    -0.413196
      92     O        2         3.082372     3.444605    -0.526977    -0.362233
      93     Ce       1         5.150854     5.783518     1.065627    -0.632664
      94     Ce       1         5.849013     5.101985     1.049002     0.747028
      95     Ce       1         5.840963     5.105284     1.053753     0.735678
      96     Ce       1         5.930709     5.050220     1.019071     0.880490
      97     O        2         3.082950     3.429301    -0.512251    -0.346352
      98     O        2         3.066008     3.455214    -0.521222    -0.389206
      99     O        2         3.130157     3.435068    -0.565225    -0.304911
     100     O        2         3.040444     3.470916    -0.511360    -0.430472
     101     O        2         3.060419     3.463406    -0.523826    -0.402987
     102     O        2         3.094168     3.434240    -0.528408    -0.340072
     103     O        2         3.077951     3.448376    -0.526327    -0.370425
     104     O        2         3.054278     3.455682    -0.509960    -0.401404
     105     Ce       1         5.865222     5.072021     1.062757     0.793201
     106     Ce       1         5.851372     5.095110     1.053518     0.756262
     107     Ce       1         5.847903     5.103701     1.048397     0.744202
     108     Ce       1         5.923195     5.051798     1.025007     0.871397
     109     O        2         3.166609     3.359033    -0.525643    -0.192424
     110     O        2         3.024177     3.480818    -0.504995    -0.456641
     111     O        2         3.104852     3.408963    -0.513815    -0.304111
     112     O        2         3.045603     3.466204    -0.511806    -0.420601
     113     O        2         3.074511     3.453482    -0.527992    -0.378971
     114     O        2         3.178362     3.353791    -0.532153    -0.175429
     115     O        2         3.081333     3.444920    -0.526254    -0.363587
     116     O        2         3.146607     3.382495    -0.529102    -0.235888
     117     Ce       1         5.928988     5.043653     1.027360     0.885335
     118     Ce       1         5.935194     5.041033     1.023773     0.894161
     119     Ce       1         5.853911     5.095459     1.050629     0.758452
     120     Ce       1         5.849095     5.101283     1.049622     0.747812
     121     O        2         3.035278     3.476523    -0.511801    -0.441245
     122     O        2         3.043861     3.470937    -0.514798    -0.427076
     123     O        2         3.082192     3.445106    -0.527298    -0.362914
     124     O        2         3.069321     3.451641    -0.520963    -0.382320
     125     O        2         3.072327     3.449237    -0.521564    -0.376910
     126     O        2         3.061227     3.461573    -0.522799    -0.400346
     127     O        2         3.067971     3.455493    -0.523464    -0.387522
     128     O        2         3.033323     3.476490    -0.509813    -0.443167
     129     Ce       1         5.858047     5.096269     1.045684     0.761778
     130     Ce       1         5.863585     5.088866     1.047549     0.774719
     131     Ce       1         5.858311     5.094596     1.047093     0.763716
     132     Ce       1         5.922146     5.052263     1.025591     0.869883
     133     O        2         3.060400     3.462139    -0.522539    -0.401739
     134     O        2         3.072258     3.453276    -0.525534    -0.381018
     135     O        2         3.049282     3.469465    -0.518747    -0.420183
     136     O        2         3.039737     3.470712    -0.510450    -0.430975
     137     O        2         3.058257     3.457479    -0.515736    -0.399221
     138     O        2         3.016315     3.490078    -0.506393    -0.473763
     139     O        2         3.038728     3.472020    -0.510748    -0.433292
     140     O        2         3.027599     3.480421    -0.508020    -0.452822
     141     Ce       1         5.862314     5.094554     1.043132     0.767760
     142     Ce       1         5.936909     5.045420     1.017671     0.891490
     143     Ce       1         5.938106     5.039825     1.022069     0.898281
     144     Ce       1         5.855114     5.084259     1.060627     0.770854
     145     O        2         3.167932     3.362548    -0.530479    -0.194616
     146     O        2         3.182419     3.346806    -0.529225    -0.164387
     147     O        2         2.991906     3.504141    -0.496047    -0.512235
     148     O        2         3.021316     3.484593    -0.505909    -0.463278
     149     O        2         3.036166     3.473502    -0.509668    -0.437336
     150     O        2         3.042149     3.471268    -0.513417    -0.429119
     151     O        2         3.189104     3.338167    -0.527271    -0.149064
     152     O        2         3.162983     3.368957    -0.531941    -0.205974
     153     Ce       1         5.941057     5.041425     1.017518     0.899632
     154     Ce       1         5.929891     5.047035     1.023073     0.882856
     155     Ce       1         5.850086     5.090533     1.059381     0.759553
     156     Ce       1         5.929185     5.048464     1.022351     0.880720
     157     O        2         3.034141     3.473732    -0.507873    -0.439591
     158     O        2         3.146796     3.379197    -0.525993    -0.232401
     159     O        2         3.081816     3.444481    -0.526297    -0.362665
     160     O        2         3.138945     3.383347    -0.522292    -0.244403
     161     O        2         3.098023     3.416102    -0.514125    -0.318079
     162     O        2         3.057948     3.462140    -0.520087    -0.404192
     163     O        2         3.175439     3.354330    -0.529769    -0.178890
     164     O        2         3.057675     3.462538    -0.520213    -0.404863
     165     Ce       1         5.854738     5.096199     1.049064     0.758539
     166     Ce       1         5.159402     5.777414     1.063184    -0.618012
     167     Ce       1         5.842999     5.110099     1.046902     0.732900
     168     Ce       1         5.930501     5.048701     1.020798     0.881799
     169     O        2         3.113823     3.409798    -0.523621    -0.295975
     170     O        2         3.113497     3.450464    -0.563961    -0.336968
     171     O        2         3.057999     3.463012    -0.521011    -0.405014
     172     O        2         3.091014     3.439236    -0.530251    -0.348222
     173     O        2         3.045919     3.475370    -0.521289    -0.429451
     174     O        2         3.048361     3.462834    -0.511195    -0.414473
     175     O        2         3.079437     3.442067    -0.521504    -0.362629
     176     O        2         3.022251     3.477330    -0.499581    -0.455080
     177     Ce       1         5.861391     5.093920     1.044689     0.767471
     178     Ce       1         5.861356     5.073035     1.065609     0.788321
     179     Ce       1         5.853099     5.098422     1.048480     0.754677
     180     Ce       1         5.963897     5.094614     0.941489     0.869283
     181     O        2         3.076461     3.433676    -0.510137    -0.357215
     182     O        2         3.157569     3.368680    -0.526249    -0.211111
     183     O        2         3.046122     3.465945    -0.512067    -0.419822
     184     O        2         3.147353     3.374046    -0.521399    -0.226692
     185     O        2         3.167846     3.361255    -0.529101    -0.193408
     186     O        2         3.083085     3.443821    -0.526907    -0.360736
     187     O        2         3.174295     3.355209    -0.529503    -0.180914
     188     O        2         3.013296     3.487644    -0.500940    -0.474348
     189     Ce       1         5.932521     5.042931     1.024548     0.889589
     190     Ce       1         5.167436     5.768539     1.064025    -0.601103
     191     Ce       1         5.836129     5.113143     1.050729     0.722986
     192     Ce       1         5.919722     5.050205     1.030073     0.869518
     193     O        2         3.246647     3.283193    -0.529840    -0.036546
     194     O        2         3.172237     3.358072    -0.530309    -0.185835
     195     O        2         3.162344     3.368558    -0.530902    -0.206214
     196     O        2         3.078296     3.446457    -0.524753    -0.368161
     197     O        2         3.051843     3.463204    -0.515047    -0.411360
     198     O        2         3.153611     3.372065    -0.525676    -0.218454
     199     O        2         3.152559     3.375911    -0.528470    -0.223352
     200     O        2         3.270469     3.262631    -0.533100     0.007839
     201     Ce       1         5.862433     5.085688     1.051879     0.776745
     202     Ce       1         5.864538     5.086165     1.049297     0.778373
     203     Ce       1         5.841364     5.107058     1.051578     0.734306
     204     Ce       1         5.860576     5.076186     1.063238     0.784389
     205     O        2         3.088809     3.438478    -0.527287    -0.349669
     206     O        2         3.075956     3.448850    -0.524807    -0.372894
     207     O        2         3.172425     3.355457    -0.527882    -0.183032
     208     O        2         3.176564     3.355762    -0.532326    -0.179197
     209     O        2         3.166828     3.363043    -0.529871    -0.196215
     210     O        2         3.185164     3.349484    -0.534648    -0.164320
     211     O        2