Hi everyone,
I am trying to optimise a CaF₂ slab with the bottom layer fixed, but the
SCF is not converging. It reaches 250 inner iterations and stops with:
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Example of the last SCF steps:
243–250 Broy./Diag. ... Total energy ~ -9152.002
Charge densities look fine (total ~ −4.7E-06), but the SCF oscillates and
never stabilises.
I’ve attached my input file, log, and the slab .xyz coordinates.
I’d appreciate any suggestions on:
-
SCF stabilisation (mixing, DIIS, level shifting, smearing, SCF_GUESS,
extrapolation)
-
Whether fixing the bottom layer may destabilise SCF
-
Better basis/pseudopotential choices for Ca/F slabs
-
Recommended cutoffs or other practical tricks for slab systems
Thanks for any guidance!
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DBCSR| CPU Multiplication driver SMM
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 30
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 2025-11-03 06:55:20.716
***** ** *** *** ** PROGRAM STARTED ON hpc10
** **** ****** PROGRAM STARTED BY 98722002
***** ** ** ** ** PROGRAM PROCESS ID 58421
**** ** ******* ** PROGRAM STARTED IN /home/98722002/Desktop/WORK-DIRECTORY
/C60_Au/01-GEO-OPT/CaF2-slab
CP2K| version string: CP2K version 8.0 (Development Version)
CP2K| source code revision number: git:14d32d5
CP2K| cp2kflags: omp libint fftw3 libxc pexsi parallel mpi3 scalapack quip smm_
CP2K| dnn smm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Oct 11 13:42:10 +0330 2021
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for local
CP2K| Data directory path /home/98722002/cp2k-2025.1/data
CP2K| Input file name cp2k_caf2-slab_geoopt.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 last_frame.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name CaF2_opt_restart
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 30
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131738196 131738196 131738196 131738196
MEMORY| MemFree 55381772 55381772 55383444 55381955
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 68120368 68120368 68120368 68120368
MEMORY| Slab 672728 672200 672728 672692
MEMORY| SReclaimable 362904 362904 362904 362904
MEMORY| MemLikelyFree 123865044 123865044 123866716 123865227
*** 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]: 10396.820000
CELL_TOP| Vector a [angstrom 14.420 0.000 0.000 |a| = 14.420000
CELL_TOP| Vector b [angstrom 0.000 14.420 0.000 |b| = 14.420000
CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000
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]: 10396.820000
CELL| Vector a [angstrom]: 14.420 0.000 0.000 |a| = 14.420000
CELL| Vector b [angstrom]: 0.000 14.420 0.000 |b| = 14.420000
CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000
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]: 10396.820000
CELL_REF| Vector a [angstrom 14.420 0.000 0.000 |a| = 14.420000
CELL_REF| Vector b [angstrom 0.000 14.420 0.000 |b| = 14.420000
CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000
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
*** WARNING in cryssym.F:169 :: Version of Symmetry Library SPGLIB not ***
*** tested ***
*******************************************************************************
Kpoints
*******************************************************************************
BRILLOUIN| K-point scheme Monkhorst-Pack
BRILLOUIN| K-Point grid 4 4 1
BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05
BRILLOUIN| K-Point point group symmetrization OFF
BRILLOUIN| Wavefunction type COMPLEX
BRILLOUIN| Use full k-point grid
BRILLOUIN| List of Kpoints [2 Pi/Bohr] 16
BRILLOUIN| Number Weight X Y Z
BRILLOUIN| 1 0.06250 -0.37500 -0.37500 0.00000
BRILLOUIN| 2 0.06250 -0.37500 -0.12500 0.00000
BRILLOUIN| 3 0.06250 -0.37500 0.12500 0.00000
BRILLOUIN| 4 0.06250 -0.37500 0.37500 0.00000
BRILLOUIN| 5 0.06250 -0.12500 -0.37500 0.00000
BRILLOUIN| 6 0.06250 -0.12500 -0.12500 0.00000
BRILLOUIN| 7 0.06250 -0.12500 0.12500 0.00000
BRILLOUIN| 8 0.06250 -0.12500 0.37500 0.00000
BRILLOUIN| 9 0.06250 0.12500 -0.37500 0.00000
BRILLOUIN| 10 0.06250 0.12500 -0.12500 0.00000
BRILLOUIN| 11 0.06250 0.12500 0.12500 0.00000
BRILLOUIN| 12 0.06250 0.12500 0.37500 0.00000
BRILLOUIN| 13 0.06250 0.37500 -0.37500 0.00000
BRILLOUIN| 14 0.06250 0.37500 -0.12500 0.00000
BRILLOUIN| 15 0.06250 0.37500 0.12500 0.00000
BRILLOUIN| 16 0.06250 0.37500 0.37500 0.00000
*******************************************************************************
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing 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 unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4289
vdW POTENTIAL| s8 Scaling Factor: 0.7875
vdW POTENTIAL| a2 Damping Factor: 4.4407
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Ca Number of atoms: 108
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 6
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 15
Number of spherical basis functions: 14
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.284986 -0.938536
4.091752 1.652108
1.429520 -0.273664
0.614376 -0.407835
0.242971 -0.046788
0.055000 0.002875
1 2 3s 5.284986 -0.175171
4.091752 0.373711
1.429520 -0.075898
0.614376 -0.208719
0.242971 -0.020067
0.055000 0.091319
1 3 4s 5.284986 -0.507717
4.091752 0.631895
1.429520 -0.549555
0.614376 1.382924
0.242971 -0.735505
0.055000 0.070419
1 4 3px 5.284986 0.620878
4.091752 0.100972
1.429520 -0.870162
0.614376 -0.411347
0.242971 -0.051209
0.055000 -0.000000
1 4 3py 5.284986 0.620878
4.091752 0.100972
1.429520 -0.870162
0.614376 -0.411347
0.242971 -0.051209
0.055000 -0.000000
1 4 3pz 5.284986 0.620878
4.091752 0.100972
1.429520 -0.870162
0.614376 -0.411347
0.242971 -0.051209
0.055000 -0.000000
1 5 4px 5.284986 0.336554
4.091752 -0.267304
1.429520 -0.181347
0.614376 -0.188020
0.242971 0.039155
0.055000 0.036033
1 5 4py 5.284986 0.336554
4.091752 -0.267304
1.429520 -0.181347
0.614376 -0.188020
0.242971 0.039155
0.055000 0.036033
1 5 4pz 5.284986 0.336554
4.091752 -0.267304
1.429520 -0.181347
0.614376 -0.188020
0.242971 0.039155
0.055000 0.036033
1 6 4dx2 5.284986 -1.163679
4.091752 2.207972
1.429520 0.812132
0.614376 0.150597
0.242971 0.065380
0.055000 0.003867
1 6 4dxy 5.284986 -2.015551
4.091752 3.824320
1.429520 1.406654
0.614376 0.260842
0.242971 0.113242
0.055000 0.006698
1 6 4dxz 5.284986 -2.015551
4.091752 3.824320
1.429520 1.406654
0.614376 0.260842
0.242971 0.113242
0.055000 0.006698
1 6 4dy2 5.284986 -1.163679
4.091752 2.207972
1.429520 0.812132
0.614376 0.150597
0.242971 0.065380
0.055000 0.003867
1 6 4dyz 5.284986 -2.015551
4.091752 3.824320
1.429520 1.406654
0.614376 0.260842
0.242971 0.113242
0.055000 0.006698
1 6 4dz2 5.284986 -1.163679
4.091752 2.207972
1.429520 0.812132
0.614376 0.150597
0.242971 0.065380
0.055000 0.003867
GTH Potential information for GTH-PBE-q10
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: 3.287311
Electronic configuration (s p d ...): 4 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.390000 -4.167072 -1.583798
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.289356 20.531876 -7.129786
-7.129786 9.204514
1 0.327882 5.805605 -0.428753
-0.428753 0.507308
2 0.679617 0.058068
2. Atomic kind: F Number of atoms: 216
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
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 15.025673 -0.376932
6.156801 -0.368898
2.411456 0.244971
0.963986 0.349414
0.396230 0.147372
0.157659 0.012715
0.048130 0.000145
1 2 3s 15.025673 0.933267
6.156801 0.616779
2.411456 -0.201529
0.963986 -0.882439
0.396230 0.144425
0.157659 0.219094
0.048130 -0.023206
1 3 3px 15.025673 1.819113
6.156801 1.920740
2.411456 1.216350
0.963986 0.488224
0.396230 0.135049
0.157659 0.019710
0.048130 0.000282
1 3 3py 15.025673 1.819113
6.156801 1.920740
2.411456 1.216350
0.963986 0.488224
0.396230 0.135049
0.157659 0.019710
0.048130 0.000282
1 3 3pz 15.025673 1.819113
6.156801 1.920740
2.411456 1.216350
0.963986 0.488224
0.396230 0.135049
0.157659 0.019710
0.048130 0.000282
1 4 4px 15.025673 -1.689919
6.156801 -2.417008
2.411456 -0.953449
0.963986 -0.918345
0.396230 0.170867
0.157659 0.085113
0.048130 0.002429
1 4 4py 15.025673 -1.689919
6.156801 -2.417008
2.411456 -0.953449
0.963986 -0.918345
0.396230 0.170867
0.157659 0.085113
0.048130 0.002429
1 4 4pz 15.025673 -1.689919
6.156801 -2.417008
2.411456 -0.953449
0.963986 -0.918345
0.396230 0.170867
0.157659 0.085113
0.048130 0.002429
1 5 4dx2 15.025673 0.944352
6.156801 1.881678
2.411456 0.905642
0.963986 0.990965
0.396230 0.093353
0.157659 0.005683
0.048130 -0.000057
1 5 4dxy 15.025673 1.635666
6.156801 3.259162
2.411456 1.568618
0.963986 1.716401
0.396230 0.161692
0.157659 0.009842
0.048130 -0.000100
1 5 4dxz 15.025673 1.635666
6.156801 3.259162
2.411456 1.568618
0.963986 1.716401
0.396230 0.161692
0.157659 0.009842
0.048130 -0.000100
1 5 4dy2 15.025673 0.944352
6.156801 1.881678
2.411456 0.905642
0.963986 0.990965
0.396230 0.093353
0.157659 0.005683
0.048130 -0.000057
1 5 4dyz 15.025673 1.635666
6.156801 3.259162
2.411456 1.568618
0.963986 1.716401
0.396230 0.161692
0.157659 0.009842
0.048130 -0.000100
1 5 4dz2 15.025673 0.944352
6.156801 1.881678
2.411456 0.905642
0.963986 0.990965
0.396230 0.093353
0.157659 0.005683
0.048130 -0.000057
GTH Potential information for GTH-PBE-q7
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: 10.823746
Electronic configuration (s p d ...): 2 5
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.214930 -21.573028 3.199776
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.194684 23.743540
1 0.186156
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 324
- Shell sets: 324
- Shells: 1728
- Primitive Cartesian functions: 2160
- Cartesian basis functions: 4644
- Spherical basis functions: 4320
Maximum angular momentum of- Orbital basis functions: 2
- 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 Ca 20 0.000000 0.000000 15.000000 10.0000 40.0780
2 1 Ca 20 2.731500 2.731500 15.000000 10.0000 40.0780
3 1 Ca 20 0.000000 5.463000 15.000000 10.0000 40.0780
4 1 Ca 20 2.731500 8.194500 15.000000 10.0000 40.0780
5 1 Ca 20 0.000000 10.926000 15.000000 10.0000 40.0780
6 1 Ca 20 2.731500 13.657500 15.000000 10.0000 40.0780
7 1 Ca 20 5.463000 0.000000 15.000000 10.0000 40.0780
8 1 Ca 20 8.194500 2.731500 15.000000 10.0000 40.0780
9 1 Ca 20 5.463000 5.463000 15.000000 10.0000 40.0780
10 1 Ca 20 8.194500 8.194500 15.000000 10.0000 40.0780
11 1 Ca 20 5.463000 10.926000 15.000000 10.0000 40.0780
12 1 Ca 20 8.194500 13.657500 15.000000 10.0000 40.0780
13 1 Ca 20 10.926000 0.000000 15.000000 10.0000 40.0780
14 1 Ca 20 13.657500 2.731500 15.000000 10.0000 40.0780
15 1 Ca 20 10.926000 5.463000 15.000000 10.0000 40.0780
16 1 Ca 20 13.657500 8.194500 15.000000 10.0000 40.0780
17 1 Ca 20 10.926000 10.926000 15.000000 10.0000 40.0780
18 1 Ca 20 13.657500 13.657500 15.000000 10.0000 40.0780
19 2 F 9 1.365750 1.365750 16.365750 7.0000 18.9984
20 2 F 9 1.365750 4.097250 16.365750 7.0000 18.9984
21 2 F 9 4.097250 1.365750 16.365750 7.0000 18.9984
22 2 F 9 4.097250 4.097250 16.365750 7.0000 18.9984
23 2 F 9 1.365750 6.828750 16.365750 7.0000 18.9984
24 2 F 9 1.365750 9.560250 16.365750 7.0000 18.9984
25 2 F 9 4.097250 6.828750 16.365750 7.0000 18.9984
26 2 F 9 4.097250 9.560250 16.365750 7.0000 18.9984
27 2 F 9 1.365750 12.291750 16.365750 7.0000 18.9984
28 2 F 9 1.365750 15.023250 16.365750 7.0000 18.9984
29 2 F 9 4.097250 12.291750 16.365750 7.0000 18.9984
30 2 F 9 4.097250 15.023250 16.365750 7.0000 18.9984
31 2 F 9 6.828750 1.365750 16.365750 7.0000 18.9984
32 2 F 9 6.828750 4.097250 16.365750 7.0000 18.9984
33 2 F 9 9.560250 1.365750 16.365750 7.0000 18.9984
34 2 F 9 9.560250 4.097250 16.365750 7.0000 18.9984
35 2 F 9 6.828750 6.828750 16.365750 7.0000 18.9984
36 2 F 9 6.828750 9.560250 16.365750 7.0000 18.9984
37 2 F 9 9.560250 6.828750 16.365750 7.0000 18.9984
38 2 F 9 9.560250 9.560250 16.365750 7.0000 18.9984
39 2 F 9 6.828750 12.291750 16.365750 7.0000 18.9984
40 2 F 9 6.828750 15.023250 16.365750 7.0000 18.9984
41 2 F 9 9.560250 12.291750 16.365750 7.0000 18.9984
42 2 F 9 9.560250 15.023250 16.365750 7.0000 18.9984
43 2 F 9 12.291750 1.365750 16.365750 7.0000 18.9984
44 2 F 9 12.291750 4.097250 16.365750 7.0000 18.9984
45 2 F 9 15.023250 1.365750 16.365750 7.0000 18.9984
46 2 F 9 15.023250 4.097250 16.365750 7.0000 18.9984
47 2 F 9 12.291750 6.828750 16.365750 7.0000 18.9984
48 2 F 9 12.291750 9.560250 16.365750 7.0000 18.9984
49 2 F 9 15.023250 6.828750 16.365750 7.0000 18.9984
50 2 F 9 15.023250 9.560250 16.365750 7.0000 18.9984
51 2 F 9 12.291750 12.291750 16.365750 7.0000 18.9984
52 2 F 9 12.291750 15.023250 16.365750 7.0000 18.9984
53 2 F 9 15.023250 12.291750 16.365750 7.0000 18.9984
54 2 F 9 15.023250 15.023250 16.365750 7.0000 18.9984
55 1 Ca 20 0.000000 2.731500 17.731500 10.0000 40.0780
56 1 Ca 20 2.731500 0.000000 17.731500 10.0000 40.0780
57 1 Ca 20 0.000000 8.194500 17.731500 10.0000 40.0780
58 1 Ca 20 2.731500 5.463000 17.731500 10.0000 40.0780
59 1 Ca 20 0.000000 13.657500 17.731500 10.0000 40.0780
60 1 Ca 20 2.731500 10.926000 17.731500 10.0000 40.0780
61 1 Ca 20 5.463000 2.731500 17.731500 10.0000 40.0780
62 1 Ca 20 8.194500 0.000000 17.731500 10.0000 40.0780
63 1 Ca 20 5.463000 8.194500 17.731500 10.0000 40.0780
64 1 Ca 20 8.194500 5.463000 17.731500 10.0000 40.0780
65 1 Ca 20 5.463000 13.657500 17.731500 10.0000 40.0780
66 1 Ca 20 8.194500 10.926000 17.731500 10.0000 40.0780
67 1 Ca 20 10.926000 2.731500 17.731500 10.0000 40.0780
68 1 Ca 20 13.657500 0.000000 17.731500 10.0000 40.0780
69 1 Ca 20 10.926000 8.194500 17.731500 10.0000 40.0780
70 1 Ca 20 13.657500 5.463000 17.731500 10.0000 40.0780
71 1 Ca 20 10.926000 13.657500 17.731500 10.0000 40.0780
72 1 Ca 20 13.657500 10.926000 17.731500 10.0000 40.0780
73 2 F 9 1.365750 1.365750 19.097250 7.0000 18.9984
74 2 F 9 1.365750 4.097250 19.097250 7.0000 18.9984
75 2 F 9 4.097250 1.365750 19.097250 7.0000 18.9984
76 2 F 9 4.097250 4.097250 19.097250 7.0000 18.9984
77 2 F 9 1.365750 6.828750 19.097250 7.0000 18.9984
78 2 F 9 1.365750 9.560250 19.097250 7.0000 18.9984
79 2 F 9 4.097250 6.828750 19.097250 7.0000 18.9984
80 2 F 9 4.097250 9.560250 19.097250 7.0000 18.9984
81 2 F 9 1.365750 12.291750 19.097250 7.0000 18.9984
82 2 F 9 1.365750 15.023250 19.097250 7.0000 18.9984
83 2 F 9 4.097250 12.291750 19.097250 7.0000 18.9984
84 2 F 9 4.097250 15.023250 19.097250 7.0000 18.9984
85 2 F 9 6.828750 1.365750 19.097250 7.0000 18.9984
86 2 F 9 6.828750 4.097250 19.097250 7.0000 18.9984
87 2 F 9 9.560250 1.365750 19.097250 7.0000 18.9984
88 2 F 9 9.560250 4.097250 19.097250 7.0000 18.9984
89 2 F 9 6.828750 6.828750 19.097250 7.0000 18.9984
90 2 F 9 6.828750 9.560250 19.097250 7.0000 18.9984
91 2 F 9 9.560250 6.828750 19.097250 7.0000 18.9984
92 2 F 9 9.560250 9.560250 19.097250 7.0000 18.9984
93 2 F 9 6.828750 12.291750 19.097250 7.0000 18.9984
94 2 F 9 6.828750 15.023250 19.097250 7.0000 18.9984
95 2 F 9 9.560250 12.291750 19.097250 7.0000 18.9984
96 2 F 9 9.560250 15.023250 19.097250 7.0000 18.9984
97 2 F 9 12.291750 1.365750 19.097250 7.0000 18.9984
98 2 F 9 12.291750 4.097250 19.097250 7.0000 18.9984
99 2 F 9 15.023250 1.365750 19.097250 7.0000 18.9984
100 2 F 9 15.023250 4.097250 19.097250 7.0000 18.9984
101 2 F 9 12.291750 6.828750 19.097250 7.0000 18.9984
102 2 F 9 12.291750 9.560250 19.097250 7.0000 18.9984
103 2 F 9 15.023250 6.828750 19.097250 7.0000 18.9984
104 2 F 9 15.023250 9.560250 19.097250 7.0000 18.9984
105 2 F 9 12.291750 12.291750 19.097250 7.0000 18.9984
106 2 F 9 12.291750 15.023250 19.097250 7.0000 18.9984
107 2 F 9 15.023250 12.291750 19.097250 7.0000 18.9984
108 2 F 9 15.023250 15.023250 19.097250 7.0000 18.9984
109 1 Ca 20 -0.101874 -0.101873 20.567592 10.0000 40.0780
110 1 Ca 20 2.968815 2.968815 20.292290 10.0000 40.0780
111 1 Ca 20 -0.462263 5.489102 20.406001 10.0000 40.0780
112 1 Ca 20 3.070683 8.164406 20.353138 10.0000 40.0780
113 1 Ca 20 -0.579091 10.853681 20.372850 10.0000 40.0780
114 1 Ca 20 2.901966 13.565583 20.323591 10.0000 40.0780
115 1 Ca 20 5.489102 -0.462263 20.406001 10.0000 40.0780
116 1 Ca 20 8.164406 3.070683 20.353137 10.0000 40.0780
117 1 Ca 20 5.457248 5.457248 20.421795 10.0000 40.0780
118 1 Ca 20 8.187155 8.187155 20.453146 10.0000 40.0780
119 1 Ca 20 5.468214 10.856440 20.432422 10.0000 40.0780
120 1 Ca 20 8.188417 13.446625 20.445463 10.0000 40.0780
121 1 Ca 20 10.853681 -0.579091 20.372850 10.0000 40.0780
122 1 Ca 20 13.565582 2.901967 20.323591 10.0000 40.0780
123 1 Ca 20 10.856441 5.468215 20.432422 10.0000 40.0780
124 1 Ca 20 13.446625 8.188417 20.445463 10.0000 40.0780
125 1 Ca 20 10.845593 10.845592 20.422860 10.0000 40.0780
126 1 Ca 20 13.186140 13.186138 20.641956 10.0000 40.0780
127 2 F 9 1.838723 1.838724 22.157472 7.0000 18.9984
128 2 F 9 1.593300 4.003338 21.893897 7.0000 18.9984
129 2 F 9 4.003336 1.593300 21.893896 7.0000 18.9984
130 2 F 9 4.107466 4.107465 21.841252 7.0000 18.9984
131 2 F 9 1.578049 6.797782 21.868693 7.0000 18.9984
132 2 F 9 1.593394 9.431303 21.886086 7.0000 18.9984
133 2 F 9 4.124570 6.808762 21.843220 7.0000 18.9984
134 2 F 9 4.123386 9.530485 21.835128 7.0000 18.9984
135 2 F 9 1.750334 12.004046 21.094529 7.0000 18.9984
136 2 F 9 1.840141 15.067512 21.700016 7.0000 18.9984
137 2 F 9 4.171296 12.255206 21.826021 7.0000 18.9984
138 2 F 9 4.239676 14.948298 21.842202 7.0000 18.9984
139 2 F 9 6.797782 1.578049 21.868691 7.0000 18.9984
140 2 F 9 6.808762 4.124569 21.843220 7.0000 18.9984
141 2 F 9 9.431301 1.593394 21.886087 7.0000 18.9984
142 2 F 9 9.530485 4.123386 21.835128 7.0000 18.9984
143 2 F 9 6.803828 6.803828 21.842199 7.0000 18.9984
144 2 F 9 6.805998 9.531531 21.840290 7.0000 18.9984
145 2 F 9 9.531531 6.805998 21.840290 7.0000 18.9984
146 2 F 9 9.553742 9.553742 21.827652 7.0000 18.9984
147 2 F 9 6.816691 12.227406 21.849400 7.0000 18.9984
148 2 F 9 6.810100 14.929841 21.832564 7.0000 18.9984
149 2 F 9 9.502419 12.230448 21.845183 7.0000 18.9984
150 2 F 9 9.582414 14.943185 21.857576 7.0000 18.9984
151 2 F 9 12.004045 1.750334 21.094531 7.0000 18.9984
152 2 F 9 12.255206 4.171297 21.826022 7.0000 18.9984
153 2 F 9 15.067510 1.840140 21.700017 7.0000 18.9984
154 2 F 9 14.948298 4.239674 21.842201 7.0000 18.9984
155 2 F 9 12.227406 6.816690 21.849400 7.0000 18.9984
156 2 F 9 12.230449 9.502419 21.845183 7.0000 18.9984
157 2 F 9 14.929841 6.810101 21.832563 7.0000 18.9984
158 2 F 9 14.943185 9.582414 21.857576 7.0000 18.9984
159 2 F 9 11.947531 11.947532 21.939839 7.0000 18.9984
160 2 F 9 11.711115 15.116704 22.105335 7.0000 18.9984
161 2 F 9 15.116704 11.711113 22.105338 7.0000 18.9984
162 2 F 9 15.071099 15.071099 21.943378 7.0000 18.9984
163 1 Ca 20 -0.619181 2.906975 23.186753 10.0000 40.0780
164 1 Ca 20 2.906975 -0.619180 23.186753 10.0000 40.0780
165 1 Ca 20 -0.513311 8.176042 23.181794 10.0000 40.0780
166 1 Ca 20 3.076296 5.444797 23.180540 10.0000 40.0780
167 1 Ca 20 0.214634 13.477318 23.199185 10.0000 40.0780
168 1 Ca 20 3.086258 10.941607 23.171603 10.0000 40.0780
169 1 Ca 20 5.444797 3.076296 23.180540 10.0000 40.0780
170 1 Ca 20 8.176042 -0.513312 23.181794 10.0000 40.0780
171 1 Ca 20 5.492753 8.177159 23.206800 10.0000 40.0780
172 1 Ca 20 8.177159 5.492753 23.206800 10.0000 40.0780
173 1 Ca 20 5.512161 13.487636 23.181825 10.0000 40.0780
174 1 Ca 20 8.191010 10.824702 23.208601 10.0000 40.0780
175 1 Ca 20 10.941607 3.086259 23.171603 10.0000 40.0780
176 1 Ca 20 13.477318 0.214634 23.199184 10.0000 40.0780
177 1 Ca 20 10.824703 8.191010 23.208601 10.0000 40.0780
178 1 Ca 20 13.487636 5.512161 23.181825 10.0000 40.0780
179 1 Ca 20 10.838874 13.385122 23.179338 10.0000 40.0780
180 1 Ca 20 13.385120 10.838874 23.179338 10.0000 40.0780
181 2 F 9 1.782930 1.782930 24.088297 7.0000 18.9984
182 2 F 9 1.586190 4.070904 24.510250 7.0000 18.9984
183 2 F 9 4.070907 1.586190 24.510250 7.0000 18.9984
184 2 F 9 4.178897 4.178897 24.564603 7.0000 18.9984
185 2 F 9 1.583936 6.735322 24.562237 7.0000 18.9984
186 2 F 9 1.589721 9.546591 24.577558 7.0000 18.9984
187 2 F 9 4.116217 6.806916 24.560366 7.0000 18.9984
188 2 F 9 4.152371 9.559953 24.559863 7.0000 18.9984
189 2 F 9 1.749533 11.921812 25.251964 7.0000 18.9984
190 2 F 9 1.786856 15.013887 24.703166 7.0000 18.9984
191 2 F 9 4.184834 12.224910 24.575445 7.0000 18.9984
192 2 F 9 4.258513 14.938313 24.542625 7.0000 18.9984
193 2 F 9 6.735323 1.583936 24.562238 7.0000 18.9984
194 2 F 9 6.806916 4.116218 24.560366 7.0000 18.9984
195 2 F 9 9.546593 1.589721 24.577558 7.0000 18.9984
196 2 F 9 9.559953 4.152371 24.559863 7.0000 18.9984
197 2 F 9 6.800339 6.800339 24.554416 7.0000 18.9984
198 2 F 9 6.807241 9.536768 24.541758 7.0000 18.9984
199 2 F 9 9.536768 6.807241 24.541758 7.0000 18.9984
200 2 F 9 9.566690 9.566690 24.524075 7.0000 18.9984
201 2 F 9 6.807800 12.228783 24.565173 7.0000 18.9984
202 2 F 9 6.824556 14.933571 24.545742 7.0000 18.9984
203 2 F 9 9.503074 12.240763 24.565855 7.0000 18.9984
204 2 F 9 9.532946 14.937325 24.538022 7.0000 18.9984
205 2 F 9 11.921814 1.749534 25.251965 7.0000 18.9984
206 2 F 9 12.224910 4.184834 24.575445 7.0000 18.9984
207 2 F 9 15.013888 1.786856 24.703166 7.0000 18.9984
208 2 F 9 14.938314 4.258513 24.542624 7.0000 18.9984
209 2 F 9 12.228783 6.807800 24.565173 7.0000 18.9984
210 2 F 9 12.240763 9.503074 24.565855 7.0000 18.9984
211 2 F 9 14.933571 6.824557 24.545743 7.0000 18.9984
212 2 F 9 14.937325 9.532948 24.538022 7.0000 18.9984
213 2 F 9 11.951148 11.951148 24.465043 7.0000 18.9984
214 2 F 9 11.705547 15.118678 24.287496 7.0000 18.9984
215 2 F 9 15.118677 11.705548 24.287499 7.0000 18.9984
216 2 F 9 15.015276 15.015277 24.523609 7.0000 18.9984
217 1 Ca 20 -0.055170 -0.055168 26.026542 10.0000 40.0780
218 1 Ca 20 2.939130 2.939129 25.914001 10.0000 40.0780
219 1 Ca 20 -0.516019 5.561267 25.992312 10.0000 40.0780
220 1 Ca 20 3.122744 8.147789 25.932952 10.0000 40.0780
221 1 Ca 20 -0.739119 10.779641 25.984968 10.0000 40.0780
222 1 Ca 20 2.907721 13.704239 25.945071 10.0000 40.0780
223 1 Ca 20 5.561268 -0.516019 25.992312 10.0000 40.0780
224 1 Ca 20 8.147789 3.122745 25.932951 10.0000 40.0780
225 1 Ca 20 5.518853 5.518853 26.003884 10.0000 40.0780
226 1 Ca 20 8.184240 8.184240 26.044799 10.0000 40.0780
227 1 Ca 20 5.526187 10.799560 25.984285 10.0000 40.0780
228 1 Ca 20 8.182965 13.502841 25.944438 10.0000 40.0780
229 1 Ca 20 10.779642 -0.739119 25.984967 10.0000 40.0780
230 1 Ca 20 13.704239 2.907721 25.945071 10.0000 40.0780
231 1 Ca 20 10.799560 5.526187 25.984285 10.0000 40.0780
232 1 Ca 20 13.502840 8.182965 25.944437 10.0000 40.0780
233 1 Ca 20 10.774835 10.774835 25.970433 10.0000 40.0780
234 1 Ca 20 13.216883 13.216882 25.957134 10.0000 40.0780
235 2 F 9 1.720699 1.720701 27.634789 7.0000 18.9984
236 2 F 9 1.600450 4.297223 27.318119 7.0000 18.9984
237 2 F 9 4.297221 1.600450 27.318119 7.0000 18.9984
238 2 F 9 4.099546 4.099546 27.303796 7.0000 18.9984
239 2 F 9 1.536756 6.702741 27.410501 7.0000 18.9984
240 2 F 9 1.541257 9.588308 27.282044 7.0000 18.9984
241 2 F 9 4.091264 6.799736 27.276775 7.0000 18.9984
242 2 F 9 4.094409 9.523557 27.265135 7.0000 18.9984
243 2 F 9 1.733005 11.956768 26.640062 7.0000 18.9984
244 2 F 9 1.721636 14.948374 27.443481 7.0000 18.9984
245 2 F 9 4.174913 12.297613 27.255283 7.0000 18.9984
246 2 F 9 4.098808 14.955527 27.256741 7.0000 18.9984
247 2 F 9 6.702745 1.536756 27.410500 7.0000 18.9984
248 2 F 9 6.799737 4.091264 27.276776 7.0000 18.9984
249 2 F 9 9.588307 1.541257 27.282045 7.0000 18.9984
250 2 F 9 9.523557 4.094409 27.265135 7.0000 18.9984
251 2 F 9 6.780088 6.780088 27.211874 7.0000 18.9984
252 2 F 9 6.793563 9.597331 27.187743 7.0000 18.9984
253 2 F 9 9.597331 6.793563 27.187743 7.0000 18.9984
254 2 F 9 9.612745 9.612745 27.175129 7.0000 18.9984
255 2 F 9 6.793722 12.358741 27.273635 7.0000 18.9984
256 2 F 9 7.048106 14.891145 27.394607 7.0000 18.9984
257 2 F 9 9.522601 12.369485 27.283027 7.0000 18.9984
258 2 F 9 9.394978 14.892932 27.378379 7.0000 18.9984
259 2 F 9 11.956768 1.733005 26.640062 7.0000 18.9984
260 2 F 9 12.297612 4.174913 27.255283 7.0000 18.9984
261 2 F 9 14.948372 1.721636 27.443482 7.0000 18.9984
262 2 F 9 14.955527 4.098806 27.256739 7.0000 18.9984
263 2 F 9 12.358741 6.793722 27.273635 7.0000 18.9984
264 2 F 9 12.369485 9.522601 27.283027 7.0000 18.9984
265 2 F 9 14.891145 7.048109 27.394605 7.0000 18.9984
266 2 F 9 14.892932 9.394976 27.378378 7.0000 18.9984
267 2 F 9 11.978101 11.978101 27.385234 7.0000 18.9984
268 2 F 9 11.769910 15.106811 27.650540 7.0000 18.9984
269 2 F 9 15.106811 11.769911 27.650540 7.0000 18.9984
270 2 F 9 14.947294 14.947293 27.594186 7.0000 18.9984
271 1 Ca 20 -0.412790 3.008549 28.976861 10.0000 40.0780
272 1 Ca 20 3.008548 -0.412789 28.976861 10.0000 40.0780
273 1 Ca 20 -0.484883 8.222286 29.173983 10.0000 40.0780
274 1 Ca 20 3.201831 5.459009 28.949760 10.0000 40.0780
275 1 Ca 20 0.090072 13.365042 28.998717 10.0000 40.0780
276 1 Ca 20 3.182077 10.890765 28.867490 10.0000 40.0780
277 1 Ca 20 5.459009 3.201831 28.949759 10.0000 40.0780
278 1 Ca 20 8.222286 -0.484884 29.173983 10.0000 40.0780
279 1 Ca 20 5.606182 8.172154 29.012238 10.0000 40.0780
280 1 Ca 20 8.172154 5.606183 29.012238 10.0000 40.0780
281 1 Ca 20 5.550374 13.373096 28.797911 10.0000 40.0780
282 1 Ca 20 8.184372 10.687744 28.982774 10.0000 40.0780
283 1 Ca 20 10.890765 3.182077 28.867490 10.0000 40.0780
284 1 Ca 20 13.365042 0.090070 28.998716 10.0000 40.0780
285 1 Ca 20 10.687744 8.184372 28.982774 10.0000 40.0780
286 1 Ca 20 13.373096 5.550375 28.797911 10.0000 40.0780
287 1 Ca 20 10.853177 13.273441 28.898080 10.0000 40.0780
288 1 Ca 20 13.273441 10.853177 28.898080 10.0000 40.0780
289 2 F 9 1.632365 1.632365 30.826296 7.0000 18.9984
290 2 F 9 1.555821 3.468807 29.833568 7.0000 18.9984
291 2 F 9 3.468808 1.555821 29.833567 7.0000 18.9984
292 2 F 9 3.999488 3.999488 29.982036 7.0000 18.9984
293 2 F 9 1.562074 7.245389 29.685310 7.0000 18.9984
294 2 F 9 1.573971 9.133459 29.802762 7.0000 18.9984
295 2 F 9 3.987526 6.825323 29.927454 7.0000 18.9984
296 2 F 9 3.975934 9.558397 29.934222 7.0000 18.9984
297 2 F 9 1.666969 12.527845 30.447325 7.0000 18.9984
298 2 F 9 1.626156 14.858210 30.350425 7.0000 18.9984
299 2 F 9 3.964219 12.503600 29.962987 7.0000 18.9984
300 2 F 9 4.675275 14.969505 30.475211 7.0000 18.9984
301 2 F 9 7.245391 1.562074 29.685311 7.0000 18.9984
302 2 F 9 6.825323 3.987526 29.927454 7.0000 18.9984
303 2 F 9 9.133458 1.573971 29.802763 7.0000 18.9984
304 2 F 9 9.558397 3.975934 29.934223 7.0000 18.9984
305 2 F 9 6.753355 6.753355 29.869368 7.0000 18.9984
306 2 F 9 6.766316 9.621782 29.870843 7.0000 18.9984
307 2 F 9 9.621782 6.766316 29.870843 7.0000 18.9984
308 2 F 9 9.628969 9.628969 29.880949 7.0000 18.9984
309 2 F 9 6.875562 12.502515 29.907831 7.0000 18.9984
310 2 F 9 6.600795 14.958214 30.658434 7.0000 18.9984
311 2 F 9 9.433299 12.515934 29.904863 7.0000 18.9984
312 2 F 9 9.813606 14.966456 30.695760 7.0000 18.9984
313 2 F 9 12.527843 1.666968 30.447323 7.0000 18.9984
314 2 F 9 12.503600 3.964219 29.962988 7.0000 18.9984
315 2 F 9 14.858211 1.626157 30.350423 7.0000 18.9984
316 2 F 9 14.969505 4.675277 30.475209 7.0000 18.9984
317 2 F 9 12.502515 6.875562 29.907831 7.0000 18.9984
318 2 F 9 12.515934 9.433299 29.904863 7.0000 18.9984
319 2 F 9 14.958215 6.600797 30.658437 7.0000 18.9984
320 2 F 9 14.966455 9.813604 30.695762 7.0000 18.9984
321 2 F 9 12.459985 12.459985 30.029008 7.0000 18.9984
322 2 F 9 11.635427 15.041562 30.462115 7.0000 18.9984
323 2 F 9 15.041562 11.635425 30.462115 7.0000 18.9984
324 2 F 9 14.843331 14.843332 30.709833 7.0000 18.9984
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 250
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 20 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 30 processors
PW_GRID| Real space group dimensions 30 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -312 312 Points: 625
PW_GRID| Volume element (a.u.^3) 0.3465E-02 Volume (a.u.^3) 70161.2200
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 675000.0 675000 675000
PW_GRID| G-Rays 3750.0 3750 3750
PW_GRID| Real Space Points 675000.0 675000 675000
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 30 processors
PW_GRID| Real space group dimensions 30 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -180 179 Points: 360
PW_GRID| Volume element (a.u.^3) 0.1671E-01 Volume (a.u.^3) 70161.2200
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 139968.0 148392 108216
PW_GRID| G-Rays 1296.0 1374 1002
PW_GRID| Real Space Points 139968.0 155520 116640
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 30 processors
PW_GRID| Real space group dimensions 30 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.9023E-01 Volume (a.u.^3) 70161.2200
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25920.0 25980 25860
PW_GRID| G-Rays 432.0 433 431
PW_GRID| Real Space Points 25920.0 25920 25920
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 30 processors
PW_GRID| Real space group dimensions 30 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.4511 Volume (a.u.^3) 70161.2200
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5184.0 5400 4968
PW_GRID| G-Rays 144.0 150 138
PW_GRID| Real Space Points 5184.0 8640 4320
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -312 312 Points: 625
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 25
RS_GRID| Real space distribution over 10 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 25
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.5 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -180 179 Points: 360
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 10 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
KPOINTS| Number of kpoint groups 2
KPOINTS| Size of each kpoint group 15
KPOINTS| Number of kpoints per group 8
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.10E+00 414.2 34.52881887 -9143.3283640870 -9.14E+03
2 Broy./Diag. 0.10E+00 425.9 33.16221208 -9064.1247572273 7.92E+01
3 Broy./Diag. 0.10E+00 413.1 2.61214091 -8939.0793731276 1.25E+02
4 Broy./Diag. 0.10E+00 411.3 1.90109713 -8927.7740724604 1.13E+01
5 Broy./Diag. 0.10E+00 403.1 0.80856346 -8982.6944670885 -5.49E+01
6 Broy./Diag. 0.10E+00 424.9 1.08730665 -9021.9460354402 -3.93E+01
7 Broy./Diag. 0.10E+00 426.0 0.64674001 -9054.2194636949 -3.23E+01
8 Broy./Diag. 0.10E+00 429.7 1.78625065 -9071.8763757545 -1.77E+01
9 Broy./Diag. 0.10E+00 429.8 1.76872908 -9100.6767606489 -2.88E+01
10 Broy./Diag. 0.10E+00 435.4 0.51730423 -9101.5957198014 -9.19E-01
11 Broy./Diag. 0.10E+00 418.9 0.56932281 -9107.8032435348 -6.21E+00
12 Broy./Diag. 0.10E+00 419.1 0.45255997 -9117.7091418711 -9.91E+00
13 Broy./Diag. 0.10E+00 426.8 0.36346106 -9115.4002138706 2.31E+00
14 Broy./Diag. 0.10E+00 423.2 0.26980694 -9127.3863188578 -1.20E+01
15 Broy./Diag. 0.10E+00 425.3 0.15524141 -9123.9058937496 3.48E+00
16 Broy./Diag. 0.10E+00 430.9 0.17930863 -9127.0035233201 -3.10E+00
17 Broy./Diag. 0.10E+00 417.0 0.22826784 -9122.2583503452 4.75E+00
18 Broy./Diag. 0.10E+00 426.6 0.39632895 -9125.3571140668 -3.10E+00
19 Broy./Diag. 0.10E+00 420.3 0.37993315 -9126.4988930278 -1.14E+00
20 Broy./Diag. 0.10E+00 427.4 0.20519306 -9124.3146852276 2.18E+00
21 Broy./Diag. 0.10E+00 430.1 0.23322181 -9130.8155823898 -6.50E+00
22 Broy./Diag. 0.10E+00 425.9 0.09652612 -9128.2516570650 2.56E+00
23 Broy./Diag. 0.10E+00 426.5 0.07265933 -9130.6096651463 -2.36E+00
24 Broy./Diag. 0.10E+00 430.4 0.10849452 -9132.0953456984 -1.49E+00
25 Broy./Diag. 0.10E+00 432.4 0.09610801 -9132.5380986822 -4.43E-01
26 Broy./Diag. 0.10E+00 427.8 0.03655003 -9134.4224637840 -1.88E+00
27 Broy./Diag. 0.10E+00 435.8 0.02943395 -9133.4533507129 9.69E-01
28 Broy./Diag. 0.10E+00 441.4 0.04038377 -9133.3887640564 6.46E-02
29 Broy./Diag. 0.10E+00 436.0 0.03379222 -9133.4196132397 -3.08E-02
30 Broy./Diag. 0.10E+00 432.9 0.01964418 -9134.2442949489 -8.25E-01
31 Broy./Diag. 0.10E+00 436.1 0.04833342 -9134.7938930102 -5.50E-01
32 Broy./Diag. 0.10E+00 417.5 0.05840193 -9135.3332532242 -5.39E-01
33 Broy./Diag. 0.10E+00 405.1 0.04115617 -9136.6402992569 -1.31E+00
34 Broy./Diag. 0.10E+00 428.0 0.03368552 -9136.6207476757 1.96E-02
35 Broy./Diag. 0.10E+00 428.6 0.04238201 -9136.8741520164 -2.53E-01
36 Broy./Diag. 0.10E+00 415.1 0.03192325 -9137.2839469667 -4.10E-01
37 Broy./Diag. 0.10E+00 419.3 0.01540808 -9136.8019910324 4.82E-01
38 Broy./Diag. 0.10E+00 429.4 0.01470169 -9136.8205162919 -1.85E-02
39 Broy./Diag. 0.10E+00 419.8 0.01811201 -9136.7299543262 9.06E-02
40 Broy./Diag. 0.10E+00 419.9 0.00883362 -9137.0148397957 -2.85E-01
41 Broy./Diag. 0.10E+00 422.6 0.00978327 -9137.0950504471 -8.02E-02
42 Broy./Diag. 0.10E+00 426.1 0.01472247 -9137.2491654996 -1.54E-01
43 Broy./Diag. 0.10E+00 423.1 0.01633309 -9137.5541903624 -3.05E-01
44 Broy./Diag. 0.10E+00 417.2 0.01713848 -9137.4284269407 1.26E-01
45 Broy./Diag. 0.10E+00 419.8 0.01915863 -9137.4608109171 -3.24E-02
46 Broy./Diag. 0.10E+00 423.1 0.01253993 -9137.4983610341 -3.76E-02
47 Broy./Diag. 0.10E+00 407.3 0.00685403 -9137.2615456689 2.37E-01
48 Broy./Diag. 0.10E+00 406.4 0.00693263 -9137.2101181578 5.14E-02
49 Broy./Diag. 0.10E+00 398.1 0.00852500 -9137.1201448627 9.00E-02
50 Broy./Diag. 0.10E+00 410.4 0.00550567 -9137.2308098373 -1.11E-01
51 Broy./Diag. 0.10E+00 421.0 0.00314786 -9137.1863931908 4.44E-02
52 Broy./Diag. 0.10E+00 417.8 0.00603432 -9137.2422872498 -5.59E-02
53 Broy./Diag. 0.10E+00 415.1 0.00860658 -9137.3243470959 -8.21E-02
54 Broy./Diag. 0.10E+00 419.6 0.00635068 -9137.2332615189 9.11E-02
55 Broy./Diag. 0.10E+00 416.5 0.00673203 -9137.2230910513 1.02E-02
56 Broy./Diag. 0.10E+00 408.9 0.00527021 -9137.2183180404 4.77E-03
57 Broy./Diag. 0.10E+00 421.3 0.00329854 -9137.1205854831 9.77E-02
58 Broy./Diag. 0.10E+00 421.7 0.00299791 -9137.0915267746 2.91E-02
59 Broy./Diag. 0.10E+00 413.9 0.00271614 -9137.0504098103 4.11E-02
60 Broy./Diag. 0.10E+00 412.4 0.00250666 -9137.0682387047 -1.78E-02
61 Broy./Diag. 0.10E+00 422.2 0.00167998 -9137.0368665157 3.14E-02
62 Broy./Diag. 0.10E+00 418.8 0.00266099 -9137.0664360310 -2.96E-02
63 Broy./Diag. 0.10E+00 422.5 0.00360091 -9137.0851768725 -1.87E-02
64 Broy./Diag. 0.10E+00 426.1 0.00301486 -9137.0469639104 3.82E-02
65 Broy./Diag. 0.10E+00 418.1 0.00345652 -9137.0432596533 3.70E-03
66 Broy./Diag. 0.10E+00 404.6 0.00257289 -9137.0442846548 -1.03E-03
67 Broy./Diag. 0.10E+00 394.9 0.00232422 -9137.0022657331 4.20E-02
68 Broy./Diag. 0.10E+00 423.2 0.00124840 -9136.9844452786 1.78E-02
69 Broy./Diag. 0.10E+00 408.6 0.00142735 -9136.9679616965 1.65E-02
70 Broy./Diag. 0.10E+00 403.7 0.00148802 -9136.9711611448 -3.20E-03
71 Broy./Diag. 0.10E+00 379.7 0.00096034 -9136.9459862894 2.52E-02
72 Broy./Diag. 0.10E+00 393.8 0.00110641 -9136.9615754017 -1.56E-02
73 Broy./Diag. 0.10E+00 406.8 0.00183037 -9136.9671868652 -5.61E-03
74 Broy./Diag. 0.10E+00 426.0 0.00177109 -9136.9527262870 1.45E-02
75 Broy./Diag. 0.10E+00 426.5 0.00247186 -9136.9528217649 -9.55E-05
76 Broy./Diag. 0.10E+00 431.2 0.00215579 -9136.9581298721 -5.31E-03
77 Broy./Diag. 0.10E+00 431.2 0.00173825 -9136.9292235673 2.89E-02
78 Broy./Diag. 0.10E+00 407.6 0.00104662 -9136.9219574081 7.27E-03
79 Broy./Diag. 0.10E+00 410.1 0.00095237 -9136.9107374958 1.12E-02
80 Broy./Diag. 0.10E+00 418.5 0.00118627 -9136.9141778177 -3.44E-03
81 Broy./Diag. 0.10E+00 408.5 0.00074059 -9136.8930336491 2.11E-02
82 Broy./Diag. 0.10E+00 400.7 0.00064454 -9136.9086657132 -1.56E-02
83 Broy./Diag. 0.10E+00 409.9 0.00095295 -9136.9126283705 -3.96E-03
84 Broy./Diag. 0.10E+00 410.6 0.00103242 -9136.9108489665 1.78E-03
85 Broy./Diag. 0.10E+00 419.9 0.00134869 -9136.9156682083 -4.82E-03
86 Broy./Diag. 0.10E+00 433.3 0.00088175 -9136.9222291305 -6.56E-03
87 Broy./Diag. 0.10E+00 431.4 0.00087699 -9136.9140891145 8.14E-03
88 Broy./Diag. 0.10E+00 432.7 0.00057052 -9136.9130822795 1.01E-03
89 Broy./Diag. 0.10E+00 432.5 0.00055221 -9136.9102975441 2.78E-03
90 Broy./Diag. 0.10E+00 420.8 0.00056926 -9136.9129020238 -2.60E-03
91 Broy./Diag. 0.10E+00 422.7 0.00044597 -9136.9038513963 9.05E-03
92 Broy./Diag. 0.10E+00 422.6 0.00038773 -9136.9157701985 -1.19E-02
93 Broy./Diag. 0.10E+00 428.1 0.00055751 -9136.9169238797 -1.15E-03
94 Broy./Diag. 0.10E+00 427.2 0.00069542 -9136.9191778976 -2.25E-03
95 Broy./Diag. 0.10E+00 410.3 0.00070600 -9136.9242983969 -5.12E-03
96 Broy./Diag. 0.10E+00 401.4 0.00057799 -9136.9296757993 -5.38E-03
97 Broy./Diag. 0.10E+00 406.9 0.00057803 -9136.9261888762 3.49E-03
98 Broy./Diag. 0.10E+00 415.6 0.00045580 -9136.9267984825 -6.10E-04
99 Broy./Diag. 0.10E+00 412.3 0.00030596 -9136.9267737047 2.48E-05
100 Broy./Diag. 0.10E+00 418.3 0.00034197 -9136.9277911595 -1.02E-03
101 Broy./Diag. 0.10E+00 391.5 0.00029800 -9136.9225344021 5.26E-03
102 Broy./Diag. 0.10E+00 412.8 0.00029922 -9136.9312327494 -8.70E-03
103 Broy./Diag. 0.10E+00 422.6 0.00043916 -9136.9309868767 2.46E-04
104 Broy./Diag. 0.10E+00 424.1 0.00043115 -9136.9344104716 -3.42E-03
105 Broy./Diag. 0.10E+00 425.0 0.00046757 -9136.9379510995 -3.54E-03
106 Broy./Diag. 0.10E+00 416.3 0.00040142 -9136.9420645399 -4.11E-03
107 Broy./Diag. 0.10E+00 415.9 0.00048511 -9136.9401945025 1.87E-03
108 Broy./Diag. 0.10E+00 418.4 0.00032911 -9136.9403933773 -1.99E-04
109 Broy./Diag. 0.10E+00 416.9 0.00020061 -9136.9402670264 1.26E-04
110 Broy./Diag. 0.10E+00 412.1 0.00019966 -9136.9399286764 3.38E-04
111 Broy./Diag. 0.10E+00 396.1 0.00019210 -9136.9365412376 3.39E-03
112 Broy./Diag. 0.10E+00 412.4 0.00017383 -9136.9417137498 -5.17E-03
113 Broy./Diag. 0.10E+00 421.3 0.00021467 -9136.9404524870 1.26E-03
114 Broy./Diag. 0.10E+00 397.2 0.00024202 -9136.9423102676 -1.86E-03
115 Broy./Diag. 0.10E+00 391.8 0.00021614 -9136.9434859566 -1.18E-03
116 Broy./Diag. 0.10E+00 398.9 0.00019707 -9136.9450105771 -1.52E-03
117 Broy./Diag. 0.10E+00 401.0 0.00023637 -9136.9439542969 1.06E-03
118 Broy./Diag. 0.10E+00 422.5 0.00018506 -9136.9432843355 6.70E-04
119 Broy./Diag. 0.10E+00 427.5 0.00009756 -9136.9427145358 5.70E-04
120 Broy./Diag. 0.10E+00 402.1 0.00012131 -9136.9417505141 9.64E-04
121 Broy./Diag. 0.10E+00 428.6 0.00013791 -9136.9393138955 2.44E-03
122 Broy./Diag. 0.10E+00 429.8 0.00009980 -9136.9420632250 -2.75E-03
123 Broy./Diag. 0.10E+00 422.8 0.00016099 -9136.9407075637 1.36E-03
124 Broy./Diag. 0.10E+00 418.6 0.00016322 -9136.9422671025 -1.56E-03
125 Broy./Diag. 0.10E+00 423.9 0.00014355 -9136.9425007560 -2.34E-04
126 Broy./Diag. 0.10E+00 436.0 0.00012259 -9136.9433994573 -8.99E-04
127 Broy./Diag. 0.10E+00 427.8 0.00015617 -9136.9428347528 5.65E-04
128 Broy./Diag. 0.10E+00 437.2 0.00012173 -9136.9421364637 6.98E-04
129 Broy./Diag. 0.10E+00 415.7 0.00006510 -9136.9415942618 5.42E-04
130 Broy./Diag. 0.10E+00 398.0 0.00007464 -9136.9405954885 9.99E-04
131 Broy./Diag. 0.10E+00 419.0 0.00010867 -9136.9389850225 1.61E-03
132 Broy./Diag. 0.10E+00 424.0 0.00007950 -9136.9407283255 -1.74E-03
133 Broy./Diag. 0.10E+00 415.0 0.00012791 -9136.9392179439 1.51E-03
134 Broy./Diag. 0.10E+00 430.0 0.00015500 -9136.9408398155 -1.62E-03
135 Broy./Diag. 0.10E+00 430.1 0.00012382 -9136.9407635967 7.62E-05
136 Broy./Diag. 0.10E+00 427.2 0.00011935 -9136.9415851673 -8.22E-04
137 Broy./Diag. 0.10E+00 428.9 0.00012953 -9136.9412843042 3.01E-04
138 Broy./Diag. 0.10E+00 429.7 0.00010148 -9136.9406322581 6.52E-04
139 Broy./Diag. 0.10E+00 418.8 0.00004609 -9136.9403257588 3.06E-04
140 Broy./Diag. 0.10E+00 439.4 0.00004776 -9136.9395641273 7.62E-04
141 Broy./Diag. 0.10E+00 435.5 0.00008084 -9136.9386828434 8.81E-04
142 Broy./Diag. 0.10E+00 437.0 0.00005898 -9136.9398496515 -1.17E-03
143 Broy./Diag. 0.10E+00 442.4 0.00008114 -9136.9389762686 8.73E-04
144 Broy./Diag. 0.10E+00 425.1 0.00008437 -9136.9403054178 -1.33E-03
145 Broy./Diag. 0.10E+00 433.4 0.00006799 -9136.9402321222 7.33E-05
146 Broy./Diag. 0.10E+00 428.0 0.00007104 -9136.9408169900 -5.85E-04
147 Broy./Diag. 0.10E+00 421.5 0.00007948 -9136.9407814555 3.55E-05
148 Broy./Diag. 0.10E+00 422.9 0.00005139 -9136.9403883994 3.93E-04
149 Broy./Diag. 0.10E+00 434.4 0.00002709 -9136.9403575539 3.08E-05
150 Broy./Diag. 0.10E+00 431.9 0.00002367 -9136.9399018894 4.56E-04
151 Broy./Diag. 0.10E+00 421.3 0.00004466 -9136.9395164996 3.85E-04
152 Broy./Diag. 0.10E+00 433.8 0.00004038 -9136.9400779319 -5.61E-04
153 Broy./Diag. 0.10E+00 432.3 0.00004376 -9136.9395679397 5.10E-04
154 Broy./Diag. 0.10E+00 440.4 0.00004588 -9136.9403622662 -7.94E-04
155 Broy./Diag. 0.10E+00 436.7 0.00003378 -9136.9402521243 1.10E-04
156 Broy./Diag. 0.10E+00 439.8 0.00004039 -9136.9405834704 -3.31E-04
157 Broy./Diag. 0.10E+00 441.1 0.00003831 -9136.9405750751 8.40E-06
158 Broy./Diag. 0.10E+00 437.3 0.00002585 -9136.9403345103 2.41E-04
159 Broy./Diag. 0.10E+00 426.1 0.00001497 -9136.9403262069 8.30E-06
160 Broy./Diag. 0.10E+00 421.2 0.00001372 -9136.9399973558 3.29E-04
161 Broy./Diag. 0.10E+00 438.5 0.00003252 -9136.9397570801 2.40E-04
162 Broy./Diag. 0.10E+00 434.3 0.00002875 -9136.9400493961 -2.92E-04
163 Broy./Diag. 0.10E+00 438.9 0.00003341 -9136.9396781518 3.71E-04
164 Broy./Diag. 0.10E+00 433.7 0.00003930 -9136.9402578189 -5.80E-04
165 Broy./Diag. 0.10E+00 419.6 0.00003162 -9136.9400062635 2.52E-04
166 Broy./Diag. 0.10E+00 404.1 0.00003153 -9136.9402709910 -2.65E-04
167 Broy./Diag. 0.10E+00 423.5 0.00003377 -9136.9401753412 9.56E-05
168 Broy./Diag. 0.10E+00 439.7 0.00002041 -9136.9398681231 3.07E-04
169 Broy./Diag. 0.10E+00 423.5 0.00001365 -9136.9398110269 5.71E-05
170 Broy./Diag. 0.10E+00 423.5 0.00001047 -9136.9394378734 3.73E-04
171 Broy./Diag. 0.10E+00 434.1 0.00002102 -9136.9392547520 1.83E-04
172 Broy./Diag. 0.10E+00 436.5 0.00002145 -9136.9393813182 -1.27E-04
173 Broy./Diag. 0.10E+00 426.8 0.00002129 -9136.9391257419 2.56E-04
174 Broy./Diag. 0.10E+00 431.9 0.00002675 -9136.9395111520 -3.85E-04
175 Broy./Diag. 0.10E+00 406.1 0.00001911 -9136.9392609569 2.50E-04
176 Broy./Diag. 0.10E+00 425.4 0.00001818 -9136.9394272499 -1.66E-04
177 Broy./Diag. 0.10E+00 425.7 0.00001912 -9136.9393649348 6.23E-05
178 Broy./Diag. 0.10E+00 444.2 0.00001396 -9136.9391752225 1.90E-04
179 Broy./Diag. 0.10E+00 434.4 0.00000767 -9136.9391794394 -4.22E-06
180 Broy./Diag. 0.10E+00 430.7 0.00000601 -9136.9389720298 2.07E-04
181 Broy./Diag. 0.10E+00 425.1 0.00001162 -9136.9389192236 5.28E-05
182 Broy./Diag. 0.10E+00 418.6 0.00001427 -9136.9389966299 -7.74E-05
183 Broy./Diag. 0.10E+00 404.2 0.00001094 -9136.9389181175 7.85E-05
184 Broy./Diag. 0.10E+00 430.6 0.00001312 -9136.9391872473 -2.69E-04
185 Broy./Diag. 0.10E+00 432.7 0.00001046 -9136.9390854713 1.02E-04
186 Broy./Diag. 0.10E+00 431.5 0.00000908 -9136.9392211110 -1.36E-04
187 Broy./Diag. 0.10E+00 432.0 0.00001213 -9136.9392215043 -3.93E-07
188 Broy./Diag. 0.10E+00 429.1 0.00000832 -9136.9391302604 9.12E-05
189 Broy./Diag. 0.10E+00 422.1 0.00000434 -9136.9391958062 -6.55E-05
190 Broy./Diag. 0.10E+00 438.1 0.00000372 -9136.9391147130 8.11E-05
191 Broy./Diag. 0.10E+00 433.1 0.00000684 -9136.9391363760 -2.17E-05
192 Broy./Diag. 0.10E+00 424.9 0.00001011 -9136.9392065315 -7.02E-05
193 Broy./Diag. 0.10E+00 435.4 0.00000624 -9136.9392165716 -1.00E-05
194 Broy./Diag. 0.10E+00 425.9 0.00000687 -9136.9394034961 -1.87E-04
195 Broy./Diag. 0.10E+00 429.3 0.00000553 -9136.9393684578 3.50E-05
196 Broy./Diag. 0.10E+00 427.2 0.00000614 -9136.9394670840 -9.86E-05
197 Broy./Diag. 0.10E+00 436.1 0.00000657 -9136.9394855989 -1.85E-05
198 Broy./Diag. 0.10E+00 439.4 0.00000425 -9136.9394488393 3.68E-05
199 Broy./Diag. 0.10E+00 432.0 0.00000271 -9136.9395040123 -5.52E-05
200 Broy./Diag. 0.10E+00 427.5 0.00000239 -9136.9394630348 4.10E-05
201 Broy./Diag. 0.10E+00 409.8 0.00000492 -9136.9394972883 -3.43E-05
202 Broy./Diag. 0.10E+00 408.5 0.00000618 -9136.9395417706 -4.45E-05
203 Broy./Diag. 0.10E+00 440.5 0.00000475 -9136.9395647448 -2.30E-05
204 Broy./Diag. 0.10E+00 434.4 0.00000419 -9136.9396773245 -1.13E-04
205 Broy./Diag. 0.10E+00 427.0 0.00000420 -9136.9396494498 2.79E-05
206 Broy./Diag. 0.10E+00 429.6 0.00000423 -9136.9397229354 -7.35E-05
207 Broy./Diag. 0.10E+00 418.7 0.00000507 -9136.9397234838 -5.48E-07
208 Broy./Diag. 0.10E+00 428.2 0.00000305 -9136.9396834219 4.01E-05
209 Broy./Diag. 0.10E+00 438.1 0.00000217 -9136.9397118162 -2.84E-05
210 Broy./Diag. 0.10E+00 424.7 0.00000140 -9136.9396632899 4.85E-05
211 Broy./Diag. 0.10E+00 431.4 0.00000330 -9136.9396754460 -1.22E-05
212 Broy./Diag. 0.10E+00 417.2 0.00000315 -9136.9396778705 -2.42E-06
213 Broy./Diag. 0.10E+00 407.7 0.00000360 -9136.9396842532 -6.38E-06
214 Broy./Diag. 0.10E+00 419.8 0.00000240 -9136.9397274978 -4.32E-05
215 Broy./Diag. 0.10E+00 417.4 0.00000205 -9136.9396962921 3.12E-05
216 Broy./Diag. 0.10E+00 413.4 0.00000233 -9136.9397221678 -2.59E-05
217 Broy./Diag. 0.10E+00 413.7 0.00000317 -9136.9397067968 1.54E-05
218 Broy./Diag. 0.10E+00 434.5 0.00000195 -9136.9396662228 4.06E-05
219 Broy./Diag. 0.10E+00 425.9 0.00000134 -9136.9396695024 -3.28E-06
220 Broy./Diag. 0.10E+00 427.8 0.00000084 -9136.9396281145 4.14E-05
*** SCF run converged in 220 steps ***
Electronic density on regular grids: -2592.0000021371 -0.0000021371
Core density on regular grids: 2591.9999999277 -0.0000000723
Total charge density on r-space grids: -0.0000022094
Total charge density g-space grids: -0.0000022094
Overlap energy of the core charge distribution: 0.02335377495660
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5997.98445432038079
Hartree energy: 8184.05391804686133
Exchange-correlation energy: -1613.66134648939760
Dispersion energy: -1.98636533813657
Electronic entropic energy: -0.01240219633147
Fermi energy: 0.03510908704318
Total energy: -9136.93962811454549
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.232694 -1.232694
2 Ca 1 9.958278 0.041722
3 Ca 1 10.155518 -0.155518
4 Ca 1 9.685742 0.314258
5 Ca 1 9.949985 0.050015
6 Ca 1 9.830381 0.169619
7 Ca 1 10.155524 -0.155524
8 Ca 1 9.685743 0.314257
9 Ca 1 9.389457 0.610543
10 Ca 1 9.425719 0.574281
11 Ca 1 9.426401 0.573599
12 Ca 1 9.892631 0.107369
13 Ca 1 9.949987 0.050013
14 Ca 1 9.830382 0.169618
15 Ca 1 9.426402 0.573598
16 Ca 1 9.892630 0.107370
17 Ca 1 9.378209 0.621791
18 Ca 1 10.365318 -0.365318
19 F 2 6.476402 0.523598
20 F 2 6.789908 0.210092
21 F 2 6.789908 0.210092
22 F 2 7.613839 -0.613839
23 F 2 6.786240 0.213760
24 F 2 6.786557 0.213443
25 F 2 7.614762 -0.614762
26 F 2 7.615171 -0.615171
27 F 2 6.806302 0.193698
28 F 2 6.599252 0.400748
29 F 2 7.584001 -0.584001
30 F 2 6.819473 0.180527
31 F 2 6.786240 0.213760
32 F 2 7.614762 -0.614762
33 F 2 6.786558 0.213442
34 F 2 7.615171 -0.615171
35 F 2 7.622779 -0.622779
36 F 2 7.625076 -0.625076
37 F 2 7.625076 -0.625076
38 F 2 7.626094 -0.626094
39 F 2 7.590504 -0.590504
40 F 2 6.828097 0.171903
41 F 2 7.588044 -0.588044
42 F 2 6.830410 0.169590
43 F 2 6.806303 0.193697
44 F 2 7.584001 -0.584001
45 F 2 6.599252 0.400748
46 F 2 6.819473 0.180527
47 F 2 7.590504 -0.590504
48 F 2 7.588044 -0.588044
49 F 2 6.828098 0.171902
50 F 2 6.830411 0.169589
51 F 2 7.536156 -0.536156
52 F 2 6.667252 0.332748
53 F 2 6.667254 0.332746
54 F 2 6.304413 0.695587
55 Ca 1 10.837249 -0.837249
56 Ca 1 10.837251 -0.837251
57 Ca 1 10.540023 -0.540023
58 Ca 1 9.531416 0.468584
59 Ca 1 11.128910 -1.128910
60 Ca 1 9.508747 0.491253
61 Ca 1 9.531417 0.468583
62 Ca 1 10.540017 -0.540017
63 Ca 1 8.717530 1.282470
64 Ca 1 8.717530 1.282470
65 Ca 1 9.757997 0.242003
66 Ca 1 8.742561 1.257439
67 Ca 1 9.508745 0.491255
68 Ca 1 11.128910 -1.128910
69 Ca 1 8.742559 1.257441
70 Ca 1 9.757997 0.242003
71 Ca 1 9.799342 0.200658
72 Ca 1 9.799342 0.200658
73 F 2 6.388163 0.611837
74 F 2 6.760904 0.239096
75 F 2 6.760904 0.239096
76 F 2 7.567269 -0.567269
77 F 2 6.771228 0.228772
78 F 2 6.779455 0.220545
79 F 2 7.600046 -0.600046
80 F 2 7.611347 -0.611347
81 F 2 6.733517 0.266483
82 F 2 6.534546 0.465454
83 F 2 7.580890 -0.580890
84 F 2 6.807562 0.192438
85 F 2 6.771229 0.228771
86 F 2 7.600046 -0.600046
87 F 2 6.779455 0.220545
88 F 2 7.611347 -0.611347
89 F 2 7.639130 -0.639130
90 F 2 7.637535 -0.637535
91 F 2 7.637534 -0.637534
92 F 2 7.636097 -0.636097
93 F 2 7.593312 -0.593312
94 F 2 6.802649 0.197351
95 F 2 7.591286 -0.591286
96 F 2 6.808430 0.191570
97 F 2 6.733516 0.266484
98 F 2 7.580889 -0.580889
99 F 2 6.534545 0.465455
100 F 2 6.807563 0.192437
101 F 2 7.593312 -0.593312
102 F 2 7.591286 -0.591286
103 F 2 6.802650 0.197350
104 F 2 6.808430 0.191570
105 F 2 7.503676 -0.503676
106 F 2 6.739654 0.260346
107 F 2 6.739652 0.260348
108 F 2 6.433297 0.566703
109 Ca 1 10.798070 -0.798070
110 Ca 1 9.895174 0.104826
111 Ca 1 9.995677 0.004323
112 Ca 1 9.429391 0.570609
113 Ca 1 9.671460 0.328540
114 Ca 1 9.782943 0.217057
115 Ca 1 9.995676 0.004324
116 Ca 1 9.429387 0.570613
117 Ca 1 8.755843 1.244157
118 Ca 1 8.720987 1.279013
119 Ca 1 8.808959 1.191041
120 Ca 1 9.814095 0.185905
121 Ca 1 9.671457 0.328543
122 Ca 1 9.782944 0.217056
123 Ca 1 8.808959 1.191041
124 Ca 1 9.814096 0.185904
125 Ca 1 8.938562 1.061438
126 Ca 1 9.593513 0.406487
127 F 2 7.138988 -0.138988
128 F 2 6.899727 0.100273
129 F 2 6.899728 0.100272
130 F 2 7.570606 -0.570606
131 F 2 6.851958 0.148042
132 F 2 6.905040 0.094960
133 F 2 7.604617 -0.604617
134 F 2 7.613160 -0.613160
135 F 2 7.504680 -0.504680
136 F 2 7.110014 -0.110014
137 F 2 7.565828 -0.565828
138 F 2 7.012559 -0.012559
139 F 2 6.851959 0.148041
140 F 2 7.604617 -0.604617
141 F 2 6.905041 0.094959
142 F 2 7.613161 -0.613161
143 F 2 7.632992 -0.632992
144 F 2 7.631585 -0.631585
145 F 2 7.631585 -0.631585
146 F 2 7.627749 -0.627749
147 F 2 7.586879 -0.586879
148 F 2 6.990107 0.009893
149 F 2 7.581006 -0.581006
150 F 2 7.003850 -0.003850
151 F 2 7.504679 -0.504679
152 F 2 7.565828 -0.565828
153 F 2 7.110014 -0.110014
154 F 2 7.012558 -0.012558
155 F 2 7.586879 -0.586879
156 F 2 7.581006 -0.581006
157 F 2 6.990107 0.009893
158 F 2 7.003849 -0.003849
159 F 2 7.523293 -0.523293
160 F 2 7.471529 -0.471529
161 F 2 7.471531 -0.471531
162 F 2 7.025032 -0.025032
163 Ca 1 9.563523 0.436477
164 Ca 1 9.563524 0.436476
165 Ca 1 9.878331 0.121669
166 Ca 1 9.345667 0.654333
167 Ca 1 9.790731 0.209269
168 Ca 1 9.034430 0.965570
169 Ca 1 9.345668 0.654332
170 Ca 1 9.878326 0.121674
171 Ca 1 8.743155 1.256845
172 Ca 1 8.743155 1.256845
173 Ca 1 9.679651 0.320349
174 Ca 1 8.782800 1.217200
175 Ca 1 9.034432 0.965568
176 Ca 1 9.790730 0.209270
177 Ca 1 8.782801 1.217199
178 Ca 1 9.679653 0.320347
179 Ca 1 9.371533 0.628467
180 Ca 1 9.371534 0.628466
181 F 2 7.311606 -0.311606
182 F 2 6.925493 0.074507
183 F 2 6.925492 0.074508
184 F 2 7.584273 -0.584273
185 F 2 6.856777 0.143223
186 F 2 6.895478 0.104522
187 F 2 7.603801 -0.603801
188 F 2 7.613640 -0.613640
189 F 2 7.182510 -0.182510
190 F 2 7.183133 -0.183133
191 F 2 7.571595 -0.571595
192 F 2 7.038824 -0.038824
193 F 2 6.856777 0.143223
194 F 2 7.603801 -0.603801
195 F 2 6.895478 0.104522
196 F 2 7.613640 -0.613640
197 F 2 7.631531 -0.631531
198 F 2 7.629761 -0.629761
199 F 2 7.629761 -0.629761
200 F 2 7.624622 -0.624622
201 F 2 7.592723 -0.592723
202 F 2 7.026826 -0.026826
203 F 2 7.585684 -0.585684
204 F 2 7.018694 -0.018694
205 F 2 7.182510 -0.182510
206 F 2 7.571594 -0.571594
207 F 2 7.183134 -0.183134
208 F 2 7.038826 -0.038826
209 F 2 7.592723 -0.592723
210 F 2 7.585683 -0.585683
211 F 2 7.026827 -0.026827
212 F 2 7.018695 -0.018695
213 F 2 7.536842 -0.536842
214 F 2 7.425688 -0.425688
215 F 2 7.425686 -0.425686
216 F 2 7.027794 -0.027794
217 Ca 1 9.747567 0.252433
218 Ca 1 9.427955 0.572045
219 Ca 1 9.849729 0.150271
220 Ca 1 9.239693 0.760307
221 Ca 1 9.475625 0.524375
222 Ca 1 9.629096 0.370904
223 Ca 1 9.849731 0.150269
224 Ca 1 9.239696 0.760304
225 Ca 1 8.765828 1.234172
226 Ca 1 8.737414 1.262586
227 Ca 1 8.778197 1.221803
228 Ca 1 9.687355 0.312645
229 Ca 1 9.475630 0.524370
230 Ca 1 9.629093 0.370907
231 Ca 1 8.778197 1.221803
232 Ca 1 9.687351 0.312649
233 Ca 1 8.919010 1.080990
234 Ca 1 9.889472 0.110528
235 F 2 7.012800 -0.012800
236 F 2 6.884382 0.115618
237 F 2 6.884381 0.115619
238 F 2 7.610363 -0.610363
239 F 2 6.904705 0.095295
240 F 2 6.882371 0.117629
241 F 2 7.598550 -0.598550
242 F 2 7.609550 -0.609550
243 F 2 7.182765 -0.182765
244 F 2 7.112184 -0.112184
245 F 2 7.602138 -0.602138
246 F 2 7.031437 -0.031437
247 F 2 6.904701 0.095299
248 F 2 7.598550 -0.598550
249 F 2 6.882370 0.117630
250 F 2 7.609551 -0.609551
251 F 2 7.614180 -0.614180
252 F 2 7.614456 -0.614456
253 F 2 7.614456 -0.614456
254 F 2 7.609984 -0.609984
255 F 2 7.588310 -0.588310
256 F 2 7.077959 -0.077959
257 F 2 7.587208 -0.587208
258 F 2 6.997420 0.002580
259 F 2 7.182763 -0.182763
260 F 2 7.602138 -0.602138
261 F 2 7.112182 -0.112182
262 F 2 7.031439 -0.031439
263 F 2 7.588310 -0.588310
264 F 2 7.587208 -0.587208
265 F 2 7.077963 -0.077963
266 F 2 6.997421 0.002579
267 F 2 7.563574 -0.563574
268 F 2 7.443201 -0.443201
269 F 2 7.443201 -0.443201
270 F 2 7.067199 -0.067199
271 Ca 1 9.282072 0.717928
272 Ca 1 9.282071 0.717929
273 Ca 1 9.045613 0.954387
274 Ca 1 8.949939 1.050061
275 Ca 1 9.604724 0.395276
276 Ca 1 8.886972 1.113028
277 Ca 1 8.949941 1.050059
278 Ca 1 9.045612 0.954388
279 Ca 1 8.799343 1.200657
280 Ca 1 8.799342 1.200658
281 Ca 1 9.041423 0.958577
282 Ca 1 8.784226 1.215774
283 Ca 1 8.886973 1.113027
284 Ca 1 9.604723 0.395277
285 Ca 1 8.784226 1.215774
286 Ca 1 9.041423 0.958577
287 Ca 1 9.034014 0.965986
288 Ca 1 9.034013 0.965987
289 F 2 6.918813 0.081187
290 F 2 7.420987 -0.420987
291 F 2 7.420987 -0.420987
292 F 2 7.465520 -0.465520
293 F 2 7.307926 -0.307926
294 F 2 7.303202 -0.303202
295 F 2 7.484565 -0.484565
296 F 2 7.475470 -0.475470
297 F 2 7.227863 -0.227863
298 F 2 7.020240 -0.020240
299 F 2 7.492714 -0.492714
300 F 2 7.365796 -0.365796
301 F 2 7.307926 -0.307926
302 F 2 7.484564 -0.484564
303 F 2 7.303202 -0.303202
304 F 2 7.475469 -0.475469
305 F 2 7.515943 -0.515943
306 F 2 7.512595 -0.512595
307 F 2 7.512595 -0.512595
308 F 2 7.513952 -0.513952
309 F 2 7.482040 -0.482040
310 F 2 7.236277 -0.236277
311 F 2 7.481918 -0.481918
312 F 2 7.264937 -0.264937
313 F 2 7.227861 -0.227861
314 F 2 7.492714 -0.492714
315 F 2 7.020243 -0.020243
316 F 2 7.365796 -0.365796
317 F 2 7.482040 -0.482040
318 F 2 7.481918 -0.481918
319 F 2 7.236277 -0.236277
320 F 2 7.264936 -0.264936
321 F 2 7.530181 -0.530181
322 F 2 7.175098 -0.175098
323 F 2 7.175100 -0.175100
324 F 2 7.016500 -0.016500
# Total charge 2592.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.329 -1.329
2 Ca 1 10.000 10.833 -0.833
3 Ca 1 10.000 10.688 -0.688
4 Ca 1 10.000 10.581 -0.581
5 Ca 1 10.000 10.474 -0.474
6 Ca 1 10.000 10.540 -0.540
7 Ca 1 10.000 10.688 -0.688
8 Ca 1 10.000 10.581 -0.581
9 Ca 1 10.000 10.338 -0.338
10 Ca 1 10.000 10.352 -0.352
11 Ca 1 10.000 10.357 -0.357
12 Ca 1 10.000 10.540 -0.540
13 Ca 1 10.000 10.474 -0.474
14 Ca 1 10.000 10.540 -0.540
15 Ca 1 10.000 10.357 -0.357
16 Ca 1 10.000 10.540 -0.540
17 Ca 1 10.000 10.302 -0.302
18 Ca 1 10.000 10.997 -0.997
19 F 2 7.000 6.177 0.823
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.647 0.353
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.373 0.627
25 F 2 7.000 6.646 0.354
26 F 2 7.000 6.647 0.353
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.066 0.934
29 F 2 7.000 6.578 0.422
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.646 0.354
33 F 2 7.000 6.373 0.627
34 F 2 7.000 6.647 0.353
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.646 0.354
39 F 2 7.000 6.577 0.423
40 F 2 7.000 6.256 0.744
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.258 0.742
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.578 0.422
45 F 2 7.000 6.066 0.934
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.577 0.423
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.256 0.744
50 F 2 7.000 6.258 0.742
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.779 -1.779
56 Ca 1 10.000 11.779 -1.779
57 Ca 1 10.000 11.347 -1.347
58 Ca 1 10.000 11.177 -1.177
59 Ca 1 10.000 11.909 -1.909
60 Ca 1 10.000 11.111 -1.111
61 Ca 1 10.000 11.177 -1.177
62 Ca 1 10.000 11.347 -1.347
63 Ca 1 10.000 10.708 -0.708
64 Ca 1 10.000 10.708 -0.708
65 Ca 1 10.000 11.061 -1.061
66 Ca 1 10.000 10.682 -0.682
67 Ca 1 10.000 11.111 -1.111
68 Ca 1 10.000 11.909 -1.909
69 Ca 1 10.000 10.682 -0.682
70 Ca 1 10.000 11.061 -1.061
71 Ca 1 10.000 10.919 -0.919
72 Ca 1 10.000 10.919 -0.919
73 F 2 7.000 6.244 0.756
74 F 2 7.000 6.401 0.599
75 F 2 7.000 6.401 0.599
76 F 2 7.000 6.556 0.444
77 F 2 7.000 6.443 0.557
78 F 2 7.000 6.447 0.553
79 F 2 7.000 6.579 0.421
80 F 2 7.000 6.582 0.418
81 F 2 7.000 6.371 0.629
82 F 2 7.000 6.123 0.877
83 F 2 7.000 6.496 0.504
84 F 2 7.000 6.262 0.738
85 F 2 7.000 6.443 0.557
86 F 2 7.000 6.579 0.421
87 F 2 7.000 6.447 0.553
88 F 2 7.000 6.582 0.418
89 F 2 7.000 6.642 0.358
90 F 2 7.000 6.633 0.367
91 F 2 7.000 6.633 0.367
92 F 2 7.000 6.623 0.377
93 F 2 7.000 6.511 0.489
94 F 2 7.000 6.293 0.707
95 F 2 7.000 6.485 0.515
96 F 2 7.000 6.298 0.702
97 F 2 7.000 6.371 0.629
98 F 2 7.000 6.496 0.504
99 F 2 7.000 6.123 0.877
100 F 2 7.000 6.262 0.738
101 F 2 7.000 6.511 0.489
102 F 2 7.000 6.485 0.515
103 F 2 7.000 6.293 0.707
104 F 2 7.000 6.298 0.702
105 F 2 7.000 6.353 0.647
106 F 2 7.000 6.216 0.784
107 F 2 7.000 6.216 0.784
108 F 2 7.000 6.091 0.909
109 Ca 1 10.000 11.353 -1.353
110 Ca 1 10.000 11.636 -1.636
111 Ca 1 10.000 11.214 -1.214
112 Ca 1 10.000 11.176 -1.176
113 Ca 1 10.000 10.932 -0.932
114 Ca 1 10.000 11.303 -1.303
115 Ca 1 10.000 11.214 -1.214
116 Ca 1 10.000 11.176 -1.176
117 Ca 1 10.000 10.693 -0.693
118 Ca 1 10.000 10.678 -0.678
119 Ca 1 10.000 10.682 -0.682
120 Ca 1 10.000 11.016 -1.016
121 Ca 1 10.000 10.932 -0.932
122 Ca 1 10.000 11.303 -1.303
123 Ca 1 10.000 10.682 -0.682
124 Ca 1 10.000 11.016 -1.016
125 Ca 1 10.000 10.696 -0.696
126 Ca 1 10.000 10.852 -0.852
127 F 2 7.000 6.855 0.145
128 F 2 7.000 6.546 0.454
129 F 2 7.000 6.546 0.454
130 F 2 7.000 6.535 0.465
131 F 2 7.000 6.552 0.448
132 F 2 7.000 6.566 0.434
133 F 2 7.000 6.590 0.410
134 F 2 7.000 6.591 0.409
135 F 2 7.000 6.795 0.205
136 F 2 7.000 6.548 0.452
137 F 2 7.000 6.430 0.570
138 F 2 7.000 6.334 0.666
139 F 2 7.000 6.552 0.448
140 F 2 7.000 6.590 0.410
141 F 2 7.000 6.566 0.434
142 F 2 7.000 6.591 0.409
143 F 2 7.000 6.647 0.353
144 F 2 7.000 6.634 0.366
145 F 2 7.000 6.634 0.366
146 F 2 7.000 6.616 0.384
147 F 2 7.000 6.489 0.511
148 F 2 7.000 6.321 0.679
149 F 2 7.000 6.464 0.536
150 F 2 7.000 6.357 0.643
151 F 2 7.000 6.795 0.205
152 F 2 7.000 6.430 0.570
153 F 2 7.000 6.548 0.452
154 F 2 7.000 6.334 0.666
155 F 2 7.000 6.489 0.511
156 F 2 7.000 6.464 0.536
157 F 2 7.000 6.321 0.679
158 F 2 7.000 6.357 0.643
159 F 2 7.000 6.390 0.610
160 F 2 7.000 6.599 0.401
161 F 2 7.000 6.599 0.401
162 F 2 7.000 6.370 0.630
163 Ca 1 10.000 10.994 -0.994
164 Ca 1 10.000 10.994 -0.994
165 Ca 1 10.000 11.174 -1.174
166 Ca 1 10.000 11.206 -1.206
167 Ca 1 10.000 10.938 -0.938
168 Ca 1 10.000 10.922 -0.922
169 Ca 1 10.000 11.206 -1.206
170 Ca 1 10.000 11.174 -1.174
171 Ca 1 10.000 10.730 -0.730
172 Ca 1 10.000 10.730 -0.730
173 Ca 1 10.000 11.074 -1.074
174 Ca 1 10.000 10.710 -0.710
175 Ca 1 10.000 10.922 -0.922
176 Ca 1 10.000 10.938 -0.938
177 Ca 1 10.000 10.710 -0.710
178 Ca 1 10.000 11.074 -1.074
179 Ca 1 10.000 10.930 -0.930
180 Ca 1 10.000 10.930 -0.930
181 F 2 7.000 6.917 0.083
182 F 2 7.000 6.526 0.474
183 F 2 7.000 6.526 0.474
184 F 2 7.000 6.538 0.462
185 F 2 7.000 6.553 0.447
186 F 2 7.000 6.571 0.429
187 F 2 7.000 6.572 0.428
188 F 2 7.000 6.579 0.421
189 F 2 7.000 6.679 0.321
190 F 2 7.000 6.511 0.489
191 F 2 7.000 6.469 0.531
192 F 2 7.000 6.326 0.674
193 F 2 7.000 6.553 0.447
194 F 2 7.000 6.572 0.428
195 F 2 7.000 6.571 0.429
196 F 2 7.000 6.579 0.421
197 F 2 7.000 6.643 0.357
198 F 2 7.000 6.631 0.369
199 F 2 7.000 6.631 0.369
200 F 2 7.000 6.605 0.395
201 F 2 7.000 6.489 0.511
202 F 2 7.000 6.324 0.676
203 F 2 7.000 6.448 0.552
204 F 2 7.000 6.354 0.646
205 F 2 7.000 6.679 0.321
206 F 2 7.000 6.469 0.531
207 F 2 7.000 6.511 0.489
208 F 2 7.000 6.326 0.674
209 F 2 7.000 6.489 0.511
210 F 2 7.000 6.448 0.552
211 F 2 7.000 6.324 0.676
212 F 2 7.000 6.354 0.646
213 F 2 7.000 6.416 0.584
214 F 2 7.000 6.598 0.402
215 F 2 7.000 6.598 0.402
216 F 2 7.000 6.344 0.656
217 Ca 1 10.000 11.026 -1.026
218 Ca 1 10.000 11.355 -1.355
219 Ca 1 10.000 11.166 -1.166
220 Ca 1 10.000 11.102 -1.102
221 Ca 1 10.000 10.853 -0.853
222 Ca 1 10.000 11.217 -1.217
223 Ca 1 10.000 11.166 -1.166
224 Ca 1 10.000 11.102 -1.102
225 Ca 1 10.000 10.773 -0.773
226 Ca 1 10.000 10.655 -0.655
227 Ca 1 10.000 10.739 -0.739
228 Ca 1 10.000 11.103 -1.103
229 Ca 1 10.000 10.853 -0.853
230 Ca 1 10.000 11.217 -1.217
231 Ca 1 10.000 10.739 -0.739
232 Ca 1 10.000 11.103 -1.103
233 Ca 1 10.000 10.768 -0.768
234 Ca 1 10.000 10.698 -0.698
235 F 2 7.000 6.688 0.312
236 F 2 7.000 6.527 0.473
237 F 2 7.000 6.527 0.473
238 F 2 7.000 6.587 0.413
239 F 2 7.000 6.602 0.398
240 F 2 7.000 6.577 0.423
241 F 2 7.000 6.624 0.376
242 F 2 7.000 6.621 0.379
243 F 2 7.000 6.715 0.285
244 F 2 7.000 6.485 0.515
245 F 2 7.000 6.501 0.499
246 F 2 7.000 6.320 0.680
247 F 2 7.000 6.602 0.398
248 F 2 7.000 6.624 0.376
249 F 2 7.000 6.577 0.423
250 F 2 7.000 6.621 0.379
251 F 2 7.000 6.657 0.343
252 F 2 7.000 6.644 0.356
253 F 2 7.000 6.644 0.356
254 F 2 7.000 6.624 0.376
255 F 2 7.000 6.520 0.480
256 F 2 7.000 6.389 0.611
257 F 2 7.000 6.502 0.498
258 F 2 7.000 6.383 0.617
259 F 2 7.000 6.715 0.285
260 F 2 7.000 6.501 0.499
261 F 2 7.000 6.485 0.515
262 F 2 7.000 6.320 0.680
263 F 2 7.000 6.520 0.480
264 F 2 7.000 6.502 0.498
265 F 2 7.000 6.389 0.611
266 F 2 7.000 6.383 0.617
267 F 2 7.000 6.395 0.605
268 F 2 7.000 6.629 0.371
269 F 2 7.000 6.629 0.371
270 F 2 7.000 6.394 0.606
271 Ca 1 10.000 11.175 -1.175
272 Ca 1 10.000 11.175 -1.175
273 Ca 1 10.000 11.064 -1.064
274 Ca 1 10.000 11.096 -1.096
275 Ca 1 10.000 11.055 -1.055
276 Ca 1 10.000 10.899 -0.899
277 Ca 1 10.000 11.096 -1.096
278 Ca 1 10.000 11.064 -1.064
279 Ca 1 10.000 10.830 -0.830
280 Ca 1 10.000 10.830 -0.830
281 Ca 1 10.000 10.800 -0.800
282 Ca 1 10.000 10.696 -0.696
283 Ca 1 10.000 10.899 -0.899
284 Ca 1 10.000 11.055 -1.055
285 Ca 1 10.000 10.696 -0.696
286 Ca 1 10.000 10.800 -0.800
287 Ca 1 10.000 10.759 -0.759
288 Ca 1 10.000 10.759 -0.759
289 F 2 7.000 6.861 0.139
290 F 2 7.000 6.944 0.056
291 F 2 7.000 6.944 0.056
292 F 2 7.000 6.700 0.300
293 F 2 7.000 6.835 0.165
294 F 2 7.000 6.847 0.153
295 F 2 7.000 6.765 0.235
296 F 2 7.000 6.770 0.230
297 F 2 7.000 6.713 0.287
298 F 2 7.000 6.611 0.389
299 F 2 7.000 6.576 0.424
300 F 2 7.000 6.901 0.099
301 F 2 7.000 6.835 0.165
302 F 2 7.000 6.765 0.235
303 F 2 7.000 6.847 0.153
304 F 2 7.000 6.770 0.230
305 F 2 7.000 6.714 0.286
306 F 2 7.000 6.712 0.288
307 F 2 7.000 6.712 0.288
308 F 2 7.000 6.705 0.295
309 F 2 7.000 6.605 0.395
310 F 2 7.000 6.870 0.130
311 F 2 7.000 6.581 0.419
312 F 2 7.000 6.895 0.105
313 F 2 7.000 6.713 0.287
314 F 2 7.000 6.576 0.424
315 F 2 7.000 6.611 0.389
316 F 2 7.000 6.901 0.099
317 F 2 7.000 6.605 0.395
318 F 2 7.000 6.581 0.419
319 F 2 7.000 6.870 0.130
320 F 2 7.000 6.895 0.105
321 F 2 7.000 6.573 0.427
322 F 2 7.000 6.737 0.263
323 F 2 7.000 6.737 0.263
324 F 2 7.000 6.631 0.369
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9136.939546808120213
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -9136.9395468081
Used time = 94462.212
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.59237
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 395.3 22.26579480 -9139.2004793627 -9.14E+03
2 Broy./Diag. 0.10E+00 397.5 21.90038707 -9469.0304268401 -3.30E+02
3 Broy./Diag. 0.10E+00 424.1 2.62452401 -9023.6162185467 4.45E+02
4 Broy./Diag. 0.10E+00 421.6 1.58100774 -9007.6907634689 1.59E+01
5 Broy./Diag. 0.10E+00 396.8 2.25124687 -9052.0010133900 -4.43E+01
6 Broy./Diag. 0.10E+00 412.3 1.48363837 -9113.5878802925 -6.16E+01
7 Broy./Diag. 0.10E+00 428.6 1.02963278 -9179.4218323839 -6.58E+01
8 Broy./Diag. 0.10E+00 426.9 1.10342928 -9159.5747645383 1.98E+01
9 Broy./Diag. 0.10E+00 431.4 0.61209738 -9176.6068476954 -1.70E+01
10 Broy./Diag. 0.10E+00 437.6 0.72598655 -9178.6605084609 -2.05E+00
11 Broy./Diag. 0.10E+00 434.4 1.05393512 -9167.2613883093 1.14E+01
12 Broy./Diag. 0.10E+00 431.2 0.46814317 -9200.1594665336 -3.29E+01
13 Broy./Diag. 0.10E+00 436.1 0.23996768 -9184.2028187168 1.60E+01
14 Broy./Diag. 0.10E+00 437.8 0.36118336 -9185.1197429588 -9.17E-01
15 Broy./Diag. 0.10E+00 430.6 0.61622617 -9171.4614863189 1.37E+01
16 Broy./Diag. 0.10E+00 438.4 0.52677639 -9162.6112141622 8.85E+00
17 Broy./Diag. 0.10E+00 434.9 0.30458939 -9162.2179725579 3.93E-01
18 Broy./Diag. 0.10E+00 438.7 0.24118338 -9156.8513852099 5.37E+00
19 Broy./Diag. 0.10E+00 434.8 0.18550534 -9155.9091156183 9.42E-01
20 Broy./Diag. 0.10E+00 437.8 0.23838726 -9152.0992109244 3.81E+00
21 Broy./Diag. 0.10E+00 438.6 0.17193529 -9148.8835245318 3.22E+00
22 Broy./Diag. 0.10E+00 441.7 0.09077380 -9148.3161105195 5.67E-01
23 Broy./Diag. 0.10E+00 425.5 0.10515574 -9148.9275061825 -6.11E-01
24 Broy./Diag. 0.10E+00 428.0 0.12838331 -9149.1374809833 -2.10E-01
25 Broy./Diag. 0.10E+00 416.9 0.12770930 -9148.0082398556 1.13E+00
26 Broy./Diag. 0.10E+00 413.2 0.07614805 -9149.6882102546 -1.68E+00
27 Broy./Diag. 0.10E+00 428.7 0.06734162 -9150.8360270747 -1.15E+00
28 Broy./Diag. 0.10E+00 428.7 0.04437191 -9150.8046883966 3.13E-02
29 Broy./Diag. 0.10E+00 428.4 0.09007279 -9150.8106250842 -5.94E-03
30 Broy./Diag. 0.10E+00 424.6 0.12062381 -9151.1413663743 -3.31E-01
31 Broy./Diag. 0.10E+00 430.2 0.09319188 -9151.0499696277 9.14E-02
32 Broy./Diag. 0.10E+00 436.2 0.05356143 -9149.8954677346 1.15E+00
33 Broy./Diag. 0.10E+00 426.0 0.05355374 -9149.1475603959 7.48E-01
34 Broy./Diag. 0.10E+00 434.1 0.08979758 -9148.4202282230 7.27E-01
35 Broy./Diag. 0.10E+00 438.4 0.08245144 -9148.4934281680 -7.32E-02
36 Broy./Diag. 0.10E+00 434.5 0.04008739 -9147.1888498736 1.30E+00
37 Broy./Diag. 0.10E+00 434.1 0.03455435 -9146.3519002984 8.37E-01
38 Broy./Diag. 0.10E+00 429.3 0.03128950 -9146.5311365179 -1.79E-01
39 Broy./Diag. 0.10E+00 422.5 0.04062593 -9146.4331970271 9.79E-02
40 Broy./Diag. 0.10E+00 420.8 0.06187131 -9146.5562719240 -1.23E-01
41 Broy./Diag. 0.10E+00 415.4 0.05262519 -9146.8865851808 -3.30E-01
42 Broy./Diag. 0.10E+00 427.4 0.03576740 -9147.4349024382 -5.48E-01
43 Broy./Diag. 0.10E+00 427.8 0.02974750 -9147.6649765728 -2.30E-01
44 Broy./Diag. 0.10E+00 432.5 0.04765256 -9148.1086751518 -4.44E-01
45 Broy./Diag. 0.10E+00 434.7 0.04009776 -9147.9256143071 1.83E-01
46 Broy./Diag. 0.10E+00 424.2 0.02205117 -9148.3703910154 -4.45E-01
47 Broy./Diag. 0.10E+00 434.2 0.02308190 -9148.5828785985 -2.12E-01
48 Broy./Diag. 0.10E+00 426.6 0.01943751 -9148.3491795213 2.34E-01
49 Broy./Diag. 0.10E+00 438.8 0.01718133 -9148.3093125766 3.99E-02
50 Broy./Diag. 0.10E+00 426.2 0.02770773 -9148.1735519354 1.36E-01
51 Broy./Diag. 0.10E+00 432.8 0.02927353 -9147.9596843041 2.14E-01
52 Broy./Diag. 0.10E+00 435.0 0.02325315 -9147.6953672558 2.64E-01
53 Broy./Diag. 0.10E+00 439.7 0.01577747 -9147.5640414753 1.31E-01
54 Broy./Diag. 0.10E+00 429.9 0.02157313 -9147.3365411327 2.28E-01
55 Broy./Diag. 0.10E+00 427.1 0.01903782 -9147.4521741135 -1.16E-01
56 Broy./Diag. 0.10E+00 419.5 0.01040836 -9147.3073928993 1.45E-01
57 Broy./Diag. 0.10E+00 434.7 0.01392542 -9147.2889049861 1.85E-02
58 Broy./Diag. 0.10E+00 411.9 0.01106341 -9147.4495513947 -1.61E-01
59 Broy./Diag. 0.10E+00 424.5 0.00801326 -9147.4817706647 -3.22E-02
60 Broy./Diag. 0.10E+00 434.2 0.01307935 -9147.5503529197 -6.86E-02
61 Broy./Diag. 0.10E+00 432.5 0.01263170 -9147.6513662751 -1.01E-01
62 Broy./Diag. 0.10E+00 431.3 0.01526102 -9147.7092680326 -5.79E-02
63 Broy./Diag. 0.10E+00 431.3 0.00973273 -9147.7594426946 -5.02E-02
64 Broy./Diag. 0.10E+00 434.5 0.01020385 -9147.8303585713 -7.09E-02
65 Broy./Diag. 0.10E+00 354.9 0.00901415 -9147.7230753767 1.07E-01
66 Broy./Diag. 0.10E+00 226.9 0.00579568 -9147.7521117235 -2.90E-02
67 Broy./Diag. 0.10E+00 226.9 0.00534032 -9147.6990320061 5.31E-02
68 Broy./Diag. 0.10E+00 226.5 0.00408436 -9147.6115794146 8.75E-02
69 Broy./Diag. 0.10E+00 226.5 0.00427683 -9147.5885243562 2.31E-02
70 Broy./Diag. 0.10E+00 226.4 0.00557280 -9147.5410279246 4.75E-02
71 Broy./Diag. 0.10E+00 226.4 0.00517130 -9147.4922923604 4.87E-02
72 Broy./Diag. 0.10E+00 226.8 0.00574283 -9147.4756762270 1.66E-02
73 Broy./Diag. 0.10E+00 226.6 0.00407146 -9147.4699532093 5.72E-03
74 Broy./Diag. 0.10E+00 226.8 0.00379951 -9147.4570300746 1.29E-02
75 Broy./Diag. 0.10E+00 226.5 0.00398082 -9147.5061567874 -4.91E-02
76 Broy./Diag. 0.10E+00 226.7 0.00288846 -9147.4937507237 1.24E-02
77 Broy./Diag. 0.10E+00 226.2 0.00221163 -9147.5311642106 -3.74E-02
78 Broy./Diag. 0.10E+00 226.6 0.00140962 -9147.5641542937 -3.30E-02
79 Broy./Diag. 0.10E+00 226.8 0.00232378 -9147.5637782344 3.76E-04
80 Broy./Diag. 0.10E+00 226.2 0.00171731 -9147.5874686303 -2.37E-02
81 Broy./Diag. 0.10E+00 225.9 0.00208412 -9147.6007841601 -1.33E-02
82 Broy./Diag. 0.10E+00 226.3 0.00264360 -9147.5933908853 7.39E-03
83 Broy./Diag. 0.10E+00 226.5 0.00190464 -9147.5858252616 7.57E-03
84 Broy./Diag. 0.10E+00 226.8 0.00154246 -9147.5850605902 7.65E-04
85 Broy./Diag. 0.10E+00 224.5 0.00184549 -9147.5640904358 2.10E-02
86 Broy./Diag. 0.10E+00 224.4 0.00135152 -9147.5677192726 -3.63E-03
87 Broy./Diag. 0.10E+00 224.4 0.00099809 -9147.5485052029 1.92E-02
88 Broy./Diag. 0.10E+00 224.3 0.00068708 -9147.5396187217 8.89E-03
89 Broy./Diag. 0.10E+00 224.2 0.00108243 -9147.5412418749 -1.62E-03
90 Broy./Diag. 0.10E+00 225.4 0.00057899 -9147.5322091760 9.03E-03
91 Broy./Diag. 0.10E+00 224.4 0.00096046 -9147.5299185960 2.29E-03
92 Broy./Diag. 0.10E+00 224.6 0.00133393 -9147.5366338461 -6.72E-03
93 Broy./Diag. 0.10E+00 224.2 0.00108455 -9147.5425922521 -5.96E-03
94 Broy./Diag. 0.10E+00 225.1 0.00071485 -9147.5433110617 -7.19E-04
95 Broy./Diag. 0.10E+00 224.9 0.00098273 -9147.5528338865 -9.52E-03
96 Broy./Diag. 0.10E+00 224.5 0.00077302 -9147.5510702025 1.76E-03
97 Broy./Diag. 0.10E+00 224.7 0.00057893 -9147.5612963768 -1.02E-02
98 Broy./Diag. 0.10E+00 224.4 0.00046575 -9147.5635938223 -2.30E-03
99 Broy./Diag. 0.10E+00 223.9 0.00045784 -9147.5614486280 2.15E-03
100 Broy./Diag. 0.10E+00 223.9 0.00026726 -9147.5658293520 -4.38E-03
101 Broy./Diag. 0.10E+00 224.9 0.00057044 -9147.5665371607 -7.08E-04
102 Broy./Diag. 0.10E+00 224.8 0.00072096 -9147.5622572911 4.28E-03
103 Broy./Diag. 0.10E+00 223.0 0.00060313 -9147.5602596035 2.00E-03
104 Broy./Diag. 0.10E+00 223.8 0.00040777 -9147.5604830033 -2.23E-04
105 Broy./Diag. 0.10E+00 224.8 0.00044581 -9147.5570785025 3.40E-03
106 Broy./Diag. 0.10E+00 224.6 0.00032182 -9147.5586235078 -1.55E-03
107 Broy./Diag. 0.10E+00 224.3 0.00030585 -9147.5558517328 2.77E-03
108 Broy./Diag. 0.10E+00 223.3 0.00023210 -9147.5564839621 -6.32E-04
109 Broy./Diag. 0.10E+00 224.1 0.00017925 -9147.5583550937 -1.87E-03
110 Broy./Diag. 0.10E+00 224.6 0.00010047 -9147.5576538660 7.01E-04
111 Broy./Diag. 0.10E+00 223.7 0.00020719 -9147.5576199160 3.39E-05
112 Broy./Diag. 0.10E+00 224.1 0.00025959 -9147.5595506304 -1.93E-03
113 Broy./Diag. 0.10E+00 223.6 0.00020869 -9147.5603179100 -7.67E-04
114 Broy./Diag. 0.10E+00 224.3 0.00014994 -9147.5605378712 -2.20E-04
115 Broy./Diag. 0.10E+00 224.1 0.00014473 -9147.5614548920 -9.17E-04
116 Broy./Diag. 0.10E+00 224.3 0.00011983 -9147.5607250005 7.30E-04
117 Broy./Diag. 0.10E+00 224.0 0.00010164 -9147.5616640589 -9.39E-04
118 Broy./Diag. 0.10E+00 224.5 0.00006521 -9147.5613751320 2.89E-04
119 Broy./Diag. 0.10E+00 223.9 0.00006750 -9147.5608955690 4.80E-04
120 Broy./Diag. 0.10E+00 224.9 0.00003847 -9147.5612540585 -3.58E-04
121 Broy./Diag. 0.10E+00 226.7 0.00004268 -9147.5613515981 -9.75E-05
122 Broy./Diag. 0.10E+00 225.6 0.00006537 -9147.5609222765 4.29E-04
123 Broy./Diag. 0.10E+00 225.6 0.00005732 -9147.5609640000 -4.17E-05
124 Broy./Diag. 0.10E+00 225.2 0.00003465 -9147.5610544644 -9.05E-05
125 Broy./Diag. 0.10E+00 226.3 0.00004949 -9147.5610504861 3.98E-06
126 Broy./Diag. 0.10E+00 225.7 0.00004768 -9147.5613959684 -3.45E-04
127 Broy./Diag. 0.10E+00 225.3 0.00003426 -9147.5611210606 2.75E-04
128 Broy./Diag. 0.10E+00 225.9 0.00004183 -9147.5614456524 -3.25E-04
129 Broy./Diag. 0.10E+00 226.7 0.00003987 -9147.5617242880 -2.79E-04
130 Broy./Diag. 0.10E+00 225.2 0.00002349 -9147.5616641201 6.02E-05
131 Broy./Diag. 0.10E+00 225.8 0.00002161 -9147.5617590588 -9.49E-05
132 Broy./Diag. 0.10E+00 226.1 0.00002775 -9147.5619993977 -2.40E-04
133 Broy./Diag. 0.10E+00 225.1 0.00002941 -9147.5619971342 2.26E-06
134 Broy./Diag. 0.10E+00 226.1 0.00002340 -9147.5620152222 -1.81E-05
135 Broy./Diag. 0.10E+00 225.1 0.00003991 -9147.5621262120 -1.11E-04
136 Broy./Diag. 0.10E+00 226.2 0.00002827 -9147.5619198439 2.06E-04
137 Broy./Diag. 0.10E+00 225.3 0.00001326 -9147.5621433358 -2.23E-04
138 Broy./Diag. 0.10E+00 226.3 0.00002788 -9147.5620899267 5.34E-05
139 Broy./Diag. 0.10E+00 225.3 0.00002862 -9147.5620295776 6.03E-05
140 Broy./Diag. 0.10E+00 226.2 0.00001166 -9147.5621431050 -1.14E-04
141 Broy./Diag. 0.10E+00 226.1 0.00001123 -9147.5621435810 -4.76E-07
142 Broy./Diag. 0.10E+00 226.8 0.00001235 -9147.5621092589 3.43E-05
143 Broy./Diag. 0.10E+00 226.1 0.00001391 -9147.5621664358 -5.72E-05
144 Broy./Diag. 0.10E+00 225.9 0.00001116 -9147.5622330334 -6.66E-05
145 Broy./Diag. 0.10E+00 225.5 0.00002032 -9147.5622375089 -4.48E-06
146 Broy./Diag. 0.10E+00 225.7 0.00001287 -9147.5623348307 -9.73E-05
147 Broy./Diag. 0.10E+00 226.0 0.00000633 -9147.5623000335 3.48E-05
148 Broy./Diag. 0.10E+00 225.4 0.00001603 -9147.5623580175 -5.80E-05
149 Broy./Diag. 0.10E+00 226.2 0.00001761 -9147.5623736559 -1.56E-05
150 Broy./Diag. 0.10E+00 226.6 0.00000845 -9147.5623378137 3.58E-05
151 Broy./Diag. 0.10E+00 225.7 0.00000729 -9147.5623755876 -3.78E-05
152 Broy./Diag. 0.10E+00 226.4 0.00000980 -9147.5623814737 -5.89E-06
153 Broy./Diag. 0.10E+00 225.8 0.00000834 -9147.5623380493 4.34E-05
154 Broy./Diag. 0.10E+00 226.6 0.00000672 -9147.5623248698 1.32E-05
155 Broy./Diag. 0.10E+00 226.2 0.00001054 -9147.5623522615 -2.74E-05
156 Broy./Diag. 0.10E+00 226.4 0.00000706 -9147.5623051928 4.71E-05
157 Broy./Diag. 0.10E+00 225.9 0.00000327 -9147.5623306010 -2.54E-05
158 Broy./Diag. 0.10E+00 226.0 0.00000795 -9147.5623212161 9.38E-06
159 Broy./Diag. 0.10E+00 225.8 0.00000948 -9147.5623390287 -1.78E-05
160 Broy./Diag. 0.10E+00 226.0 0.00000497 -9147.5623579970 -1.90E-05
161 Broy./Diag. 0.10E+00 226.1 0.00000348 -9147.5623396745 1.83E-05
162 Broy./Diag. 0.10E+00 225.8 0.00000483 -9147.5623507293 -1.11E-05
163 Broy./Diag. 0.10E+00 225.8 0.00000411 -9147.5623720675 -2.13E-05
164 Broy./Diag. 0.10E+00 323.5 0.00000265 -9147.5623684224 3.65E-06
165 Broy./Diag. 0.10E+00 441.6 0.00000374 -9147.5623558958 1.25E-05
166 Broy./Diag. 0.10E+00 439.6 0.00000299 -9147.5623664201 -1.05E-05
167 Broy./Diag. 0.10E+00 437.9 0.00000124 -9147.5623575103 8.91E-06
168 Broy./Diag. 0.10E+00 441.1 0.00000281 -9147.5623543173 3.19E-06
169 Broy./Diag. 0.10E+00 428.5 0.00000394 -9147.5623362328 1.81E-05
170 Broy./Diag. 0.10E+00 428.1 0.00000275 -9147.5623270789 9.15E-06
171 Broy./Diag. 0.10E+00 433.2 0.00000177 -9147.5623345227 -7.44E-06
172 Broy./Diag. 0.10E+00 434.7 0.00000238 -9147.5623207525 1.38E-05
173 Broy./Diag. 0.10E+00 439.2 0.00000205 -9147.5623090351 1.17E-05
174 Broy./Diag. 0.10E+00 427.3 0.00000149 -9147.5623105399 -1.50E-06
175 Broy./Diag. 0.10E+00 417.4 0.00000150 -9147.5623113790 -8.39E-07
176 Broy./Diag. 0.10E+00 437.3 0.00000148 -9147.5623064702 4.91E-06
177 Broy./Diag. 0.10E+00 437.7 0.00000064 -9147.5623085878 -2.12E-06
*** SCF run converged in 177 steps ***
Electronic density on regular grids: -2592.0000039171 -0.0000039171
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: -0.0000039895
Total charge density g-space grids: -0.0000039895
Overlap energy of the core charge distribution: 0.02335000629679
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5973.58578800759187
Hartree energy: 8194.29424445321638
Exchange-correlation energy: -1610.13653090681942
Dispersion energy: -1.97561643257772
Electronic entropic energy: -0.01230348666677
Fermi energy: 0.00488719395166
Total energy: -9147.56230858779782
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.218257 -1.218257
2 Ca 1 9.954759 0.045241
3 Ca 1 10.152480 -0.152480
4 Ca 1 9.685860 0.314140
5 Ca 1 9.947504 0.052496
6 Ca 1 9.821147 0.178853
7 Ca 1 10.152487 -0.152487
8 Ca 1 9.685861 0.314139
9 Ca 1 9.384876 0.615124
10 Ca 1 9.424236 0.575764
11 Ca 1 9.423893 0.576107
12 Ca 1 9.891836 0.108164
13 Ca 1 9.947506 0.052494
14 Ca 1 9.821148 0.178852
15 Ca 1 9.423894 0.576106
16 Ca 1 9.891835 0.108165
17 Ca 1 9.374690 0.625310
18 Ca 1 10.366770 -0.366770
19 F 2 6.473412 0.526588
20 F 2 6.790957 0.209043
21 F 2 6.790957 0.209043
22 F 2 7.613172 -0.613172
23 F 2 6.789259 0.210741
24 F 2 6.786217 0.213783
25 F 2 7.614687 -0.614687
26 F 2 7.615735 -0.615735
27 F 2 6.805404 0.194596
28 F 2 6.600936 0.399064
29 F 2 7.583990 -0.583990
30 F 2 6.818145 0.181855
31 F 2 6.789259 0.210741
32 F 2 7.614687 -0.614687
33 F 2 6.786217 0.213783
34 F 2 7.615735 -0.615735
35 F 2 7.622440 -0.622440
36 F 2 7.624694 -0.624694
37 F 2 7.624694 -0.624694
38 F 2 7.625526 -0.625526
39 F 2 7.588946 -0.588946
40 F 2 6.825370 0.174630
41 F 2 7.586198 -0.586198
42 F 2 6.829689 0.170311
43 F 2 6.805404 0.194596
44 F 2 7.583989 -0.583989
45 F 2 6.600935 0.399065
46 F 2 6.818146 0.181854
47 F 2 7.588947 -0.588947
48 F 2 7.586198 -0.586198
49 F 2 6.825370 0.174630
50 F 2 6.829689 0.170311
51 F 2 7.537143 -0.537143
52 F 2 6.668763 0.331237
53 F 2 6.668765 0.331235
54 F 2 6.304433 0.695567
55 Ca 1 10.891693 -0.891693
56 Ca 1 10.891692 -0.891692
57 Ca 1 10.626443 -0.626443
58 Ca 1 9.536124 0.463876
59 Ca 1 11.138690 -1.138690
60 Ca 1 9.501817 0.498183
61 Ca 1 9.536124 0.463876
62 Ca 1 10.626440 -0.626440
63 Ca 1 8.715911 1.284089
64 Ca 1 8.715911 1.284089
65 Ca 1 9.786489 0.213511
66 Ca 1 8.750884 1.249116
67 Ca 1 9.501816 0.498184
68 Ca 1 11.138682 -1.138682
69 Ca 1 8.750881 1.249119
70 Ca 1 9.786492 0.213508
71 Ca 1 9.811349 0.188651
72 Ca 1 9.811352 0.188648
73 F 2 6.388399 0.611601
74 F 2 6.784355 0.215645
75 F 2 6.784356 0.215644
76 F 2 7.594795 -0.594795
77 F 2 6.786381 0.213619
78 F 2 6.783986 0.216014
79 F 2 7.610983 -0.610983
80 F 2 7.615458 -0.615458
81 F 2 6.737620 0.262380
82 F 2 6.549881 0.450119
83 F 2 7.579730 -0.579730
84 F 2 6.817334 0.182666
85 F 2 6.786381 0.213619
86 F 2 7.610983 -0.610983
87 F 2 6.783987 0.216013
88 F 2 7.615458 -0.615458
89 F 2 7.639927 -0.639927
90 F 2 7.637265 -0.637265
91 F 2 7.637264 -0.637264
92 F 2 7.629921 -0.629921
93 F 2 7.592214 -0.592214
94 F 2 6.820279 0.179721
95 F 2 7.592397 -0.592397
96 F 2 6.814999 0.185001
97 F 2 6.737619 0.262381
98 F 2 7.579730 -0.579730
99 F 2 6.549881 0.450119
100 F 2 6.817336 0.182664
101 F 2 7.592214 -0.592214
102 F 2 7.592397 -0.592397
103 F 2 6.820279 0.179721
104 F 2 6.815000 0.185000
105 F 2 7.499928 -0.499928
106 F 2 6.749071 0.250929
107 F 2 6.749068 0.250932
108 F 2 6.472679 0.527321
109 Ca 1 10.464913 -0.464913
110 Ca 1 9.486758 0.513242
111 Ca 1 9.614897 0.385103
112 Ca 1 9.156978 0.843022
113 Ca 1 9.518031 0.481969
114 Ca 1 9.668378 0.331622
115 Ca 1 9.614894 0.385106
116 Ca 1 9.156974 0.843026
117 Ca 1 8.745889 1.254111
118 Ca 1 8.723526 1.276474
119 Ca 1 8.789386 1.210614
120 Ca 1 9.547627 0.452373
121 Ca 1 9.518027 0.481973
122 Ca 1 9.668378 0.331622
123 Ca 1 8.789386 1.210614
124 Ca 1 9.547627 0.452373
125 Ca 1 8.955690 1.044310
126 Ca 1 9.544359 0.455641
127 F 2 7.202882 -0.202882
128 F 2 7.219083 -0.219083
129 F 2 7.219086 -0.219086
130 F 2 7.572768 -0.572768
131 F 2 7.252376 -0.252376
132 F 2 7.249411 -0.249411
133 F 2 7.606394 -0.606394
134 F 2 7.608013 -0.608013
135 F 2 7.538817 -0.538817
136 F 2 7.301543 -0.301543
137 F 2 7.570425 -0.570425
138 F 2 7.272519 -0.272519
139 F 2 7.252376 -0.252376
140 F 2 7.606394 -0.606394
141 F 2 7.249412 -0.249412
142 F 2 7.608013 -0.608013
143 F 2 7.631066 -0.631066
144 F 2 7.628809 -0.628809
145 F 2 7.628809 -0.628809
146 F 2 7.620503 -0.620503
147 F 2 7.587565 -0.587565
148 F 2 7.286234 -0.286234
149 F 2 7.574798 -0.574798
150 F 2 7.259438 -0.259438
151 F 2 7.538817 -0.538817
152 F 2 7.570425 -0.570425
153 F 2 7.301543 -0.301543
154 F 2 7.272517 -0.272517
155 F 2 7.587565 -0.587565
156 F 2 7.574798 -0.574798
157 F 2 7.286235 -0.286235
158 F 2 7.259438 -0.259438
159 F 2 7.500789 -0.500789
160 F 2 7.468672 -0.468672
161 F 2 7.468672 -0.468672
162 F 2 7.271297 -0.271297
163 Ca 1 9.145377 0.854623
164 Ca 1 9.145376 0.854624
165 Ca 1 9.365002 0.634998
166 Ca 1 8.885026 1.114974
167 Ca 1 9.717599 0.282401
168 Ca 1 8.914451 1.085549
169 Ca 1 8.885028 1.114972
170 Ca 1 9.365001 0.634999
171 Ca 1 8.749040 1.250960
172 Ca 1 8.749039 1.250961
173 Ca 1 9.272298 0.727702
174 Ca 1 8.767004 1.232996
175 Ca 1 8.914454 1.085546
176 Ca 1 9.717599 0.282401
177 Ca 1 8.767004 1.232996
178 Ca 1 9.272301 0.727699
179 Ca 1 9.287744 0.712256
180 Ca 1 9.287745 0.712255
181 F 2 7.311248 -0.311248
182 F 2 7.249229 -0.249229
183 F 2 7.249228 -0.249228
184 F 2 7.588508 -0.588508
185 F 2 7.259842 -0.259842
186 F 2 7.214518 -0.214518
187 F 2 7.609296 -0.609296
188 F 2 7.616139 -0.616139
189 F 2 7.364431 -0.364431
190 F 2 7.369466 -0.369466
191 F 2 7.574879 -0.574879
192 F 2 7.289440 -0.289440
193 F 2 7.259842 -0.259842
194 F 2 7.609296 -0.609296
195 F 2 7.214518 -0.214518
196 F 2 7.616139 -0.616139
197 F 2 7.628401 -0.628401
198 F 2 7.626736 -0.626736
199 F 2 7.626736 -0.626736
200 F 2 7.617975 -0.617975
201 F 2 7.596083 -0.596083
202 F 2 7.298456 -0.298456
203 F 2 7.589406 -0.589406
204 F 2 7.245774 -0.245774
205 F 2 7.364431 -0.364431
206 F 2 7.574879 -0.574879
207 F 2 7.369466 -0.369466
208 F 2 7.289441 -0.289441
209 F 2 7.596083 -0.596083
210 F 2 7.589406 -0.589406
211 F 2 7.298455 -0.298455
212 F 2 7.245774 -0.245774
213 F 2 7.524848 -0.524848
214 F 2 7.468231 -0.468231
215 F 2 7.468230 -0.468230
216 F 2 7.275612 -0.275612
217 Ca 1 9.299779 0.700221
218 Ca 1 8.862970 1.137030
219 Ca 1 9.289152 0.710848
220 Ca 1 8.823182 1.176818
221 Ca 1 9.231974 0.768026
222 Ca 1 9.258158 0.741842
223 Ca 1 9.289153 0.710847
224 Ca 1 8.823182 1.176818
225 Ca 1 8.787266 1.212734
226 Ca 1 8.759536 1.240464
227 Ca 1 8.767547 1.232453
228 Ca 1 9.241090 0.758910
229 Ca 1 9.231975 0.768025
230 Ca 1 9.258155 0.741845
231 Ca 1 8.767547 1.232453
232 Ca 1 9.241088 0.758912
233 Ca 1 8.895491 1.104509
234 Ca 1 9.874174 0.125826
235 F 2 7.141301 -0.141301
236 F 2 7.113347 -0.113347
237 F 2 7.113346 -0.113346
238 F 2 7.602272 -0.602272
239 F 2 7.173732 -0.173732
240 F 2 7.077657 -0.077657
241 F 2 7.591647 -0.591647
242 F 2 7.598718 -0.598718
243 F 2 7.358787 -0.358787
244 F 2 7.312306 -0.312306
245 F 2 7.598810 -0.598810
246 F 2 7.203670 -0.203670
247 F 2 7.173729 -0.173729
248 F 2 7.591648 -0.591648
249 F 2 7.077657 -0.077657
250 F 2 7.598718 -0.598718
251 F 2 7.607208 -0.607208
252 F 2 7.607420 -0.607420
253 F 2 7.607420 -0.607420
254 F 2 7.600117 -0.600117
255 F 2 7.589338 -0.589338
256 F 2 7.252957 -0.252957
257 F 2 7.585432 -0.585432
258 F 2 7.155939 -0.155939
259 F 2 7.358786 -0.358786
260 F 2 7.598810 -0.598810
261 F 2 7.312305 -0.312305
262 F 2 7.203671 -0.203671
263 F 2 7.589338 -0.589338
264 F 2 7.585432 -0.585432
265 F 2 7.252959 -0.252959
266 F 2 7.155939 -0.155939
267 F 2 7.563302 -0.563302
268 F 2 7.491694 -0.491694
269 F 2 7.491694 -0.491694
270 F 2 7.323467 -0.323467
271 Ca 1 9.094850 0.905150
272 Ca 1 9.094850 0.905150
273 Ca 1 8.977710 1.022290
274 Ca 1 8.887975 1.112025
275 Ca 1 9.243176 0.756824
276 Ca 1 8.866761 1.133239
277 Ca 1 8.887976 1.112024
278 Ca 1 8.977710 1.022290
279 Ca 1 8.819226 1.180774
280 Ca 1 8.819225 1.180775
281 Ca 1 8.896333 1.103667
282 Ca 1 8.815864 1.184136
283 Ca 1 8.866761 1.133239
284 Ca 1 9.243176 0.756824
285 Ca 1 8.815864 1.184136
286 Ca 1 8.896332 1.103668
287 Ca 1 8.941090 1.058910
288 Ca 1 8.941088 1.058912
289 F 2 6.905022 0.094978
290 F 2 7.382934 -0.382934
291 F 2 7.382935 -0.382935
292 F 2 7.494268 -0.494268
293 F 2 7.311876 -0.311876
294 F 2 7.334369 -0.334369
295 F 2 7.494219 -0.494219
296 F 2 7.482112 -0.482112
297 F 2 7.284418 -0.284418
298 F 2 7.124736 -0.124736
299 F 2 7.499258 -0.499258
300 F 2 7.383469 -0.383469
301 F 2 7.311876 -0.311876
302 F 2 7.494219 -0.494219
303 F 2 7.334369 -0.334369
304 F 2 7.482112 -0.482112
305 F 2 7.525946 -0.525946
306 F 2 7.520125 -0.520125
307 F 2 7.520125 -0.520125
308 F 2 7.527656 -0.527656
309 F 2 7.502002 -0.502002
310 F 2 7.267649 -0.267649
311 F 2 7.506293 -0.506293
312 F 2 7.291855 -0.291855
313 F 2 7.284416 -0.284416
314 F 2 7.499258 -0.499258
315 F 2 7.124739 -0.124739
316 F 2 7.383470 -0.383470
317 F 2 7.502002 -0.502002
318 F 2 7.506293 -0.506293
319 F 2 7.267649 -0.267649
320 F 2 7.291854 -0.291854
321 F 2 7.523101 -0.523101
322 F 2 7.242649 -0.242649
323 F 2 7.242651 -0.242651
324 F 2 7.171870 -0.171870
# Total charge 2592.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.328 -1.328
2 Ca 1 10.000 10.832 -0.832
3 Ca 1 10.000 10.684 -0.684
4 Ca 1 10.000 10.577 -0.577
5 Ca 1 10.000 10.470 -0.470
6 Ca 1 10.000 10.536 -0.536
7 Ca 1 10.000 10.684 -0.684
8 Ca 1 10.000 10.577 -0.577
9 Ca 1 10.000 10.334 -0.334
10 Ca 1 10.000 10.349 -0.349
11 Ca 1 10.000 10.354 -0.354
12 Ca 1 10.000 10.540 -0.540
13 Ca 1 10.000 10.470 -0.470
14 Ca 1 10.000 10.536 -0.536
15 Ca 1 10.000 10.354 -0.354
16 Ca 1 10.000 10.540 -0.540
17 Ca 1 10.000 10.299 -0.299
18 Ca 1 10.000 10.996 -0.996
19 F 2 7.000 6.177 0.823
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.647 0.353
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.373 0.627
25 F 2 7.000 6.646 0.354
26 F 2 7.000 6.647 0.353
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.578 0.422
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.646 0.354
33 F 2 7.000 6.373 0.627
34 F 2 7.000 6.647 0.353
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.646 0.354
39 F 2 7.000 6.577 0.423
40 F 2 7.000 6.255 0.745
41 F 2 7.000 6.579 0.421
42 F 2 7.000 6.257 0.743
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.578 0.422
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.577 0.423
48 F 2 7.000 6.579 0.421
49 F 2 7.000 6.255 0.745
50 F 2 7.000 6.257 0.743
51 F 2 7.000 6.495 0.505
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.790 -1.790
56 Ca 1 10.000 11.790 -1.790
57 Ca 1 10.000 11.363 -1.363
58 Ca 1 10.000 11.157 -1.157
59 Ca 1 10.000 11.929 -1.929
60 Ca 1 10.000 11.106 -1.106
61 Ca 1 10.000 11.157 -1.157
62 Ca 1 10.000 11.363 -1.363
63 Ca 1 10.000 10.705 -0.705
64 Ca 1 10.000 10.705 -0.705
65 Ca 1 10.000 11.062 -1.062
66 Ca 1 10.000 10.675 -0.675
67 Ca 1 10.000 11.106 -1.106
68 Ca 1 10.000 11.929 -1.929
69 Ca 1 10.000 10.675 -0.675
70 Ca 1 10.000 11.062 -1.062
71 Ca 1 10.000 10.921 -0.921
72 Ca 1 10.000 10.921 -0.921
73 F 2 7.000 6.235 0.765
74 F 2 7.000 6.405 0.595
75 F 2 7.000 6.405 0.595
76 F 2 7.000 6.562 0.438
77 F 2 7.000 6.450 0.550
78 F 2 7.000 6.446 0.554
79 F 2 7.000 6.580 0.420
80 F 2 7.000 6.581 0.419
81 F 2 7.000 6.379 0.621
82 F 2 7.000 6.127 0.873
83 F 2 7.000 6.481 0.519
84 F 2 7.000 6.275 0.725
85 F 2 7.000 6.450 0.550
86 F 2 7.000 6.580 0.420
87 F 2 7.000 6.446 0.554
88 F 2 7.000 6.581 0.419
89 F 2 7.000 6.637 0.363
90 F 2 7.000 6.628 0.372
91 F 2 7.000 6.628 0.372
92 F 2 7.000 6.598 0.402
93 F 2 7.000 6.485 0.515
94 F 2 7.000 6.303 0.697
95 F 2 7.000 6.469 0.531
96 F 2 7.000 6.297 0.703
97 F 2 7.000 6.379 0.621
98 F 2 7.000 6.481 0.519
99 F 2 7.000 6.127 0.873
100 F 2 7.000 6.275 0.725
101 F 2 7.000 6.485 0.515
102 F 2 7.000 6.469 0.531
103 F 2 7.000 6.303 0.697
104 F 2 7.000 6.297 0.703
105 F 2 7.000 6.368 0.632
106 F 2 7.000 6.247 0.753
107 F 2 7.000 6.247 0.753
108 F 2 7.000 6.088 0.912
109 Ca 1 10.000 11.180 -1.180
110 Ca 1 10.000 11.484 -1.484
111 Ca 1 10.000 11.054 -1.054
112 Ca 1 10.000 11.083 -1.083
113 Ca 1 10.000 10.895 -0.895
114 Ca 1 10.000 11.257 -1.257
115 Ca 1 10.000 11.054 -1.054
116 Ca 1 10.000 11.083 -1.083
117 Ca 1 10.000 10.671 -0.671
118 Ca 1 10.000 10.692 -0.692
119 Ca 1 10.000 10.665 -0.665
120 Ca 1 10.000 10.928 -0.928
121 Ca 1 10.000 10.895 -0.895
122 Ca 1 10.000 11.257 -1.257
123 Ca 1 10.000 10.665 -0.665
124 Ca 1 10.000 10.928 -0.928
125 Ca 1 10.000 10.721 -0.721
126 Ca 1 10.000 10.737 -0.737
127 F 2 7.000 6.882 0.118
128 F 2 7.000 6.705 0.295
129 F 2 7.000 6.705 0.295
130 F 2 7.000 6.525 0.475
131 F 2 7.000 6.734 0.266
132 F 2 7.000 6.729 0.271
133 F 2 7.000 6.580 0.420
134 F 2 7.000 6.589 0.411
135 F 2 7.000 6.809 0.191
136 F 2 7.000 6.637 0.363
137 F 2 7.000 6.423 0.577
138 F 2 7.000 6.483 0.517
139 F 2 7.000 6.734 0.266
140 F 2 7.000 6.580 0.420
141 F 2 7.000 6.729 0.271
142 F 2 7.000 6.589 0.411
143 F 2 7.000 6.639 0.361
144 F 2 7.000 6.623 0.377
145 F 2 7.000 6.623 0.377
146 F 2 7.000 6.601 0.399
147 F 2 7.000 6.457 0.543
148 F 2 7.000 6.487 0.513
149 F 2 7.000 6.451 0.549
150 F 2 7.000 6.510 0.490
151 F 2 7.000 6.809 0.191
152 F 2 7.000 6.423 0.577
153 F 2 7.000 6.637 0.363
154 F 2 7.000 6.483 0.517
155 F 2 7.000 6.457 0.543
156 F 2 7.000 6.451 0.549
157 F 2 7.000 6.487 0.513
158 F 2 7.000 6.510 0.490
159 F 2 7.000 6.368 0.632
160 F 2 7.000 6.556 0.444
161 F 2 7.000 6.556 0.444
162 F 2 7.000 6.494 0.506
163 Ca 1 10.000 10.733 -0.733
164 Ca 1 10.000 10.733 -0.733
165 Ca 1 10.000 10.964 -0.964
166 Ca 1 10.000 11.126 -1.126
167 Ca 1 10.000 10.768 -0.768
168 Ca 1 10.000 10.976 -0.976
169 Ca 1 10.000 11.126 -1.126
170 Ca 1 10.000 10.964 -0.964
171 Ca 1 10.000 10.731 -0.731
172 Ca 1 10.000 10.731 -0.731
173 Ca 1 10.000 10.917 -0.917
174 Ca 1 10.000 10.695 -0.695
175 Ca 1 10.000 10.976 -0.976
176 Ca 1 10.000 10.768 -0.768
177 Ca 1 10.000 10.695 -0.695
178 Ca 1 10.000 10.917 -0.917
179 Ca 1 10.000 10.862 -0.862
180 Ca 1 10.000 10.862 -0.862
181 F 2 7.000 6.930 0.070
182 F 2 7.000 6.682 0.318
183 F 2 7.000 6.682 0.318
184 F 2 7.000 6.537 0.463
185 F 2 7.000 6.726 0.274
186 F 2 7.000 6.714 0.286
187 F 2 7.000 6.573 0.427
188 F 2 7.000 6.583 0.417
189 F 2 7.000 6.748 0.252
190 F 2 7.000 6.618 0.382
191 F 2 7.000 6.456 0.544
192 F 2 7.000 6.467 0.533
193 F 2 7.000 6.726 0.274
194 F 2 7.000 6.573 0.427
195 F 2 7.000 6.714 0.286
196 F 2 7.000 6.583 0.417
197 F 2 7.000 6.636 0.364
198 F 2 7.000 6.619 0.381
199 F 2 7.000 6.619 0.381
200 F 2 7.000 6.584 0.416
201 F 2 7.000 6.456 0.544
202 F 2 7.000 6.476 0.524
203 F 2 7.000 6.437 0.563
204 F 2 7.000 6.493 0.507
205 F 2 7.000 6.748 0.252
206 F 2 7.000 6.456 0.544
207 F 2 7.000 6.618 0.382
208 F 2 7.000 6.467 0.533
209 F 2 7.000 6.456 0.544
210 F 2 7.000 6.437 0.563
211 F 2 7.000 6.476 0.524
212 F 2 7.000 6.493 0.507
213 F 2 7.000 6.370 0.630
214 F 2 7.000 6.598 0.402
215 F 2 7.000 6.598 0.402
216 F 2 7.000 6.475 0.525
217 Ca 1 10.000 10.725 -0.725
218 Ca 1 10.000 11.240 -1.240
219 Ca 1 10.000 10.870 -0.870
220 Ca 1 10.000 10.952 -0.952
221 Ca 1 10.000 10.739 -0.739
222 Ca 1 10.000 11.077 -1.077
223 Ca 1 10.000 10.870 -0.870
224 Ca 1 10.000 10.952 -0.952
225 Ca 1 10.000 10.770 -0.770
226 Ca 1 10.000 10.716 -0.716
227 Ca 1 10.000 10.712 -0.712
228 Ca 1 10.000 10.889 -0.889
229 Ca 1 10.000 10.739 -0.739
230 Ca 1 10.000 11.077 -1.077
231 Ca 1 10.000 10.712 -0.712
232 Ca 1 10.000 10.889 -0.889
233 Ca 1 10.000 10.767 -0.767
234 Ca 1 10.000 10.538 -0.538
235 F 2 7.000 6.777 0.223
236 F 2 7.000 6.629 0.371
237 F 2 7.000 6.629 0.371
238 F 2 7.000 6.627 0.373
239 F 2 7.000 6.725 0.275
240 F 2 7.000 6.656 0.344
241 F 2 7.000 6.626 0.374
242 F 2 7.000 6.610 0.390
243 F 2 7.000 6.809 0.191
244 F 2 7.000 6.604 0.396
245 F 2 7.000 6.508 0.492
246 F 2 7.000 6.438 0.562
247 F 2 7.000 6.725 0.275
248 F 2 7.000 6.626 0.374
249 F 2 7.000 6.656 0.344
250 F 2 7.000 6.610 0.390
251 F 2 7.000 6.662 0.338
252 F 2 7.000 6.649 0.351
253 F 2 7.000 6.649 0.351
254 F 2 7.000 6.614 0.386
255 F 2 7.000 6.542 0.458
256 F 2 7.000 6.519 0.481
257 F 2 7.000 6.536 0.464
258 F 2 7.000 6.496 0.504
259 F 2 7.000 6.809 0.191
260 F 2 7.000 6.508 0.492
261 F 2 7.000 6.604 0.396
262 F 2 7.000 6.438 0.562
263 F 2 7.000 6.542 0.458
264 F 2 7.000 6.536 0.464
265 F 2 7.000 6.519 0.481
266 F 2 7.000 6.496 0.504
267 F 2 7.000 6.424 0.576
268 F 2 7.000 6.638 0.362
269 F 2 7.000 6.638 0.362
270 F 2 7.000 6.516 0.484
271 Ca 1 10.000 11.142 -1.142
272 Ca 1 10.000 11.142 -1.142
273 Ca 1 10.000 11.126 -1.126
274 Ca 1 10.000 11.107 -1.107
275 Ca 1 10.000 10.840 -0.840
276 Ca 1 10.000 10.985 -0.985
277 Ca 1 10.000 11.107 -1.107
278 Ca 1 10.000 11.126 -1.126
279 Ca 1 10.000 10.894 -0.894
280 Ca 1 10.000 10.894 -0.894
281 Ca 1 10.000 10.770 -0.770
282 Ca 1 10.000 10.828 -0.828
283 Ca 1 10.000 10.985 -0.985
284 Ca 1 10.000 10.840 -0.840
285 Ca 1 10.000 10.828 -0.828
286 Ca 1 10.000 10.770 -0.770
287 Ca 1 10.000 10.744 -0.744
288 Ca 1 10.000 10.744 -0.744
289 F 2 7.000 6.857 0.143
290 F 2 7.000 6.864 0.136
291 F 2 7.000 6.864 0.136
292 F 2 7.000 6.717 0.283
293 F 2 7.000 6.760 0.240
294 F 2 7.000 6.779 0.221
295 F 2 7.000 6.735 0.265
296 F 2 7.000 6.745 0.255
297 F 2 7.000 6.692 0.308
298 F 2 7.000 6.659 0.341
299 F 2 7.000 6.582 0.418
300 F 2 7.000 6.810 0.190
301 F 2 7.000 6.760 0.240
302 F 2 7.000 6.735 0.265
303 F 2 7.000 6.779 0.221
304 F 2 7.000 6.745 0.255
305 F 2 7.000 6.729 0.271
306 F 2 7.000 6.725 0.275
307 F 2 7.000 6.725 0.275
308 F 2 7.000 6.724 0.276
309 F 2 7.000 6.593 0.407
310 F 2 7.000 6.783 0.217
311 F 2 7.000 6.586 0.414
312 F 2 7.000 6.809 0.191
313 F 2 7.000 6.692 0.308
314 F 2 7.000 6.582 0.418
315 F 2 7.000 6.659 0.341
316 F 2 7.000 6.810 0.190
317 F 2 7.000 6.593 0.407
318 F 2 7.000 6.586 0.414
319 F 2 7.000 6.783 0.217
320 F 2 7.000 6.809 0.191
321 F 2 7.000 6.535 0.465
322 F 2 7.000 6.753 0.247
323 F 2 7.000 6.753 0.247
324 F 2 7.000 6.730 0.270
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9147.562296035672261
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -9147.5622960357
Real energy change = -10.6227492276
Predicted change in energy = -9.5625633821
Scaling factor = 0.5923672855
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 56564.436
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.1089688679
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.6711851120
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.1330821694
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.21390
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 427.5 4.10593216 -9149.6626631411 -9.15E+03
2 Broy./Diag. 0.10E+00 437.2 3.94679163 -9389.9866826548 -2.40E+02
3 Broy./Diag. 0.10E+00 436.6 1.13971115 -9046.7408227958 3.43E+02
4 Broy./Diag. 0.10E+00 430.5 1.47818823 -9081.4978925535 -3.48E+01
5 Broy./Diag. 0.10E+00 438.1 1.44776393 -9129.7244422474 -4.82E+01
6 Broy./Diag. 0.10E+00 426.2 1.37185416 -9140.0630368609 -1.03E+01
7 Broy./Diag. 0.10E+00 425.4 1.22155377 -9161.6468172837 -2.16E+01
8 Broy./Diag. 0.10E+00 443.3 1.20850851 -9153.2639216208 8.38E+00
9 Broy./Diag. 0.10E+00 442.3 0.75408361 -9175.0860492098 -2.18E+01
10 Broy./Diag. 0.10E+00 439.5 0.94304828 -9163.8061397015 1.13E+01
11 Broy./Diag. 0.10E+00 422.6 1.02078386 -9179.9809602718 -1.62E+01
12 Broy./Diag. 0.10E+00 422.4 0.28308231 -9199.6833787444 -1.97E+01
13 Broy./Diag. 0.10E+00 437.7 1.20098816 -9193.7979857277 5.89E+00
14 Broy./Diag. 0.10E+00 438.1 0.82239801 -9172.1640758625 2.16E+01
15 Broy./Diag. 0.10E+00 438.7 0.68084440 -9170.0300398734 2.13E+00
16 Broy./Diag. 0.10E+00 439.9 0.31275384 -9171.9954645246 -1.97E+00
17 Broy./Diag. 0.10E+00 444.7 0.49716518 -9167.9190335077 4.08E+00
18 Broy./Diag. 0.10E+00 421.2 0.43358597 -9166.0949405299 1.82E+00
19 Broy./Diag. 0.10E+00 420.2 0.70204554 -9165.0844736892 1.01E+00
20 Broy./Diag. 0.10E+00 437.9 0.64776996 -9161.6975488609 3.39E+00
21 Broy./Diag. 0.10E+00 437.7 0.18675108 -9158.2596199530 3.44E+00
22 Broy./Diag. 0.10E+00 439.1 0.35565459 -9156.9324783441 1.33E+00
23 Broy./Diag. 0.10E+00 438.2 0.46566140 -9153.6181761719 3.31E+00
24 Broy./Diag. 0.10E+00 438.5 0.22555433 -9154.0438994705 -4.26E-01
25 Broy./Diag. 0.10E+00 440.0 0.26607205 -9153.6420697845 4.02E-01
26 Broy./Diag. 0.10E+00 438.8 0.31913151 -9152.8643061757 7.78E-01
27 Broy./Diag. 0.10E+00 439.0 0.18155603 -9152.3767879661 4.88E-01
28 Broy./Diag. 0.10E+00 427.3 0.23299824 -9152.2410068483 1.36E-01
29 Broy./Diag. 0.10E+00 429.4 0.34208730 -9152.5065782407 -2.66E-01
30 Broy./Diag. 0.10E+00 434.8 0.40213230 -9154.0508182029 -1.54E+00
31 Broy./Diag. 0.10E+00 427.2 0.11343885 -9153.0536090995 9.97E-01
32 Broy./Diag. 0.10E+00 408.9 0.10429069 -9153.1277775210 -7.42E-02
33 Broy./Diag. 0.10E+00 436.7 0.16368406 -9153.1950575809 -6.73E-02
34 Broy./Diag. 0.10E+00 435.2 0.19513809 -9153.5799558012 -3.85E-01
35 Broy./Diag. 0.10E+00 437.4 0.13960698 -9153.5739915418 5.96E-03
36 Broy./Diag. 0.10E+00 437.1 0.15651875 -9153.4802418141 9.37E-02
37 Broy./Diag. 0.10E+00 429.7 0.09876371 -9153.3741059260 1.06E-01
38 Broy./Diag. 0.10E+00 417.2 0.09542317 -9153.3315200952 4.26E-02
39 Broy./Diag. 0.10E+00 437.9 0.12280700 -9153.5719261044 -2.40E-01
40 Broy./Diag. 0.10E+00 435.4 0.19554523 -9153.8310099319 -2.59E-01
41 Broy./Diag. 0.10E+00 436.2 0.09788364 -9153.1701711875 6.61E-01
42 Broy./Diag. 0.10E+00 439.2 0.11263325 -9152.9339160361 2.36E-01
43 Broy./Diag. 0.10E+00 426.8 0.12094860 -9153.2660898404 -3.32E-01
44 Broy./Diag. 0.10E+00 394.7 0.14662082 -9153.2541873320 1.19E-02
45 Broy./Diag. 0.10E+00 409.1 0.09734861 -9152.7634076347 4.91E-01
46 Broy./Diag. 0.10E+00 401.9 0.11980880 -9152.6723283121 9.11E-02
47 Broy./Diag. 0.10E+00 434.7 0.07544830 -9152.5652649292 1.07E-01
48 Broy./Diag. 0.10E+00 432.2 0.06276887 -9152.7237472443 -1.58E-01
49 Broy./Diag. 0.10E+00 436.3 0.05045241 -9152.6168541337 1.07E-01
50 Broy./Diag. 0.10E+00 427.2 0.13020449 -9152.3499769454 2.67E-01
51 Broy./Diag. 0.10E+00 433.5 0.12247641 -9152.0636730463 2.86E-01
52 Broy./Diag. 0.10E+00 429.9 0.10873617 -9152.1457311104 -8.21E-02
53 Broy./Diag. 0.10E+00 440.2 0.09749868 -9152.3805816469 -2.35E-01
54 Broy./Diag. 0.10E+00 434.2 0.09952649 -9152.0683481731 3.12E-01
55 Broy./Diag. 0.10E+00 432.5 0.10777150 -9151.7226167662 3.46E-01
56 Broy./Diag. 0.10E+00 433.3 0.07286780 -9151.8258544563 -1.03E-01
57 Broy./Diag. 0.10E+00 436.8 0.05829006 -9151.9568588538 -1.31E-01
58 Broy./Diag. 0.10E+00 426.2 0.02743714 -9152.0002968287 -4.34E-02
59 Broy./Diag. 0.10E+00 420.1 0.04011552 -9151.7596536407 2.41E-01
60 Broy./Diag. 0.10E+00 422.6 0.05928772 -9151.6825963958 7.71E-02
61 Broy./Diag. 0.10E+00 416.7 0.07517083 -9151.7258406023 -4.32E-02
62 Broy./Diag. 0.10E+00 405.6 0.04020764 -9151.8423370885 -1.16E-01
63 Broy./Diag. 0.10E+00 413.7 0.06988719 -9151.7618229750 8.05E-02
64 Broy./Diag. 0.10E+00 404.6 0.05877226 -9151.5894637540 1.72E-01
65 Broy./Diag. 0.10E+00 402.9 0.05539495 -9151.6126962008 -2.32E-02
66 Broy./Diag. 0.10E+00 400.6 0.03561110 -9151.7180210695 -1.05E-01
67 Broy./Diag. 0.10E+00 403.0 0.03801137 -9151.7610538133 -4.30E-02
68 Broy./Diag. 0.10E+00 419.2 0.02180784 -9151.7621471122 -1.09E-03
69 Broy./Diag. 0.10E+00 409.1 0.01983173 -9151.6684194110 9.37E-02
70 Broy./Diag. 0.10E+00 374.2 0.02741434 -9151.7031651594 -3.47E-02
71 Broy./Diag. 0.10E+00 380.7 0.03552482 -9151.8000407656 -9.69E-02
72 Broy./Diag. 0.10E+00 350.4 0.02429603 -9151.8305480337 -3.05E-02
73 Broy./Diag. 0.10E+00 411.4 0.02733223 -9151.7688600948 6.17E-02
74 Broy./Diag. 0.10E+00 376.5 0.03167406 -9151.7554033843 1.35E-02
75 Broy./Diag. 0.10E+00 388.4 0.03362571 -9151.8178178686 -6.24E-02
76 Broy./Diag. 0.10E+00 401.9 0.02552445 -9151.8683751828 -5.06E-02
77 Broy./Diag. 0.10E+00 403.1 0.02803545 -9151.8569211270 1.15E-02
78 Broy./Diag. 0.10E+00 412.5 0.02069458 -9151.8327041553 2.42E-02
79 Broy./Diag. 0.10E+00 395.5 0.01277448 -9151.8261053583 6.60E-03
80 Broy./Diag. 0.10E+00 408.0 0.01610631 -9151.8641930295 -3.81E-02
81 Broy./Diag. 0.10E+00 401.7 0.02144122 -9151.9005402343 -3.63E-02
82 Broy./Diag. 0.10E+00 400.4 0.01596177 -9151.8999628621 5.77E-04
83 Broy./Diag. 0.10E+00 395.5 0.01577276 -9151.8716863277 2.83E-02
84 Broy./Diag. 0.10E+00 399.9 0.02371701 -9151.8802262217 -8.54E-03
85 Broy./Diag. 0.10E+00 400.2 0.01803698 -9151.9223639497 -4.21E-02
86 Broy./Diag. 0.10E+00 389.7 0.01628950 -9151.9176274471 4.74E-03
87 Broy./Diag. 0.10E+00 382.6 0.01680456 -9151.8951000335 2.25E-02
88 Broy./Diag. 0.10E+00 403.6 0.01478731 -9151.8946523156 4.48E-04
89 Broy./Diag. 0.10E+00 394.7 0.00655462 -9151.9065562115 -1.19E-02
90 Broy./Diag. 0.10E+00 399.7 0.00788649 -9151.9127163129 -6.16E-03
91 Broy./Diag. 0.10E+00 384.1 0.01494642 -9151.9176141520 -4.90E-03
92 Broy./Diag. 0.10E+00 385.1 0.01370740 -9151.9243170602 -6.70E-03
93 Broy./Diag. 0.10E+00 373.8 0.00837947 -9151.9067271822 1.76E-02
94 Broy./Diag. 0.10E+00 382.5 0.01430664 -9151.9183205136 -1.16E-02
95 Broy./Diag. 0.10E+00 388.6 0.01221738 -9151.9402482582 -2.19E-02
96 Broy./Diag. 0.10E+00 422.7 0.01218699 -9151.9252746260 1.50E-02
97 Broy./Diag. 0.10E+00 424.5 0.01083674 -9151.9152000892 1.01E-02
98 Broy./Diag. 0.10E+00 418.6 0.00829706 -9151.9302753084 -1.51E-02
99 Broy./Diag. 0.10E+00 422.8 0.00641322 -9151.9392169192 -8.94E-03
100 Broy./Diag. 0.10E+00 433.6 0.00684977 -9151.9262802217 1.29E-02
101 Broy./Diag. 0.10E+00 423.9 0.01091057 -9151.9305807960 -4.30E-03
102 Broy./Diag. 0.10E+00 417.9 0.00967610 -9151.9578158736 -2.72E-02
103 Broy./Diag. 0.10E+00 419.8 0.00634271 -9151.9410084082 1.68E-02
104 Broy./Diag. 0.10E+00 400.9 0.00989360 -9151.9440603247 -3.05E-03
105 Broy./Diag. 0.10E+00 408.7 0.00864276 -9151.9647519335 -2.07E-02
106 Broy./Diag. 0.10E+00 424.1 0.00789294 -9151.9563472596 8.40E-03
107 Broy./Diag. 0.10E+00 429.6 0.00761601 -9151.9558123337 5.35E-04
108 Broy./Diag. 0.10E+00 421.2 0.00679678 -9151.9691680280 -1.34E-02
109 Broy./Diag. 0.10E+00 420.3 0.00640409 -9151.9770856979 -7.92E-03
110 Broy./Diag. 0.10E+00 433.3 0.00432036 -9151.9622366295 1.48E-02
111 Broy./Diag. 0.10E+00 431.3 0.00671727 -9151.9758807841 -1.36E-02
112 Broy./Diag. 0.10E+00 428.2 0.00808303 -9152.0006346154 -2.48E-02
113 Broy./Diag. 0.10E+00 424.8 0.00486637 -9151.9809122969 1.97E-02
114 Broy./Diag. 0.10E+00 428.0 0.00619430 -9151.9801155556 7.97E-04
115 Broy./Diag. 0.10E+00 425.7 0.00706333 -9152.0018890262 -2.18E-02
116 Broy./Diag. 0.10E+00 418.5 0.00617449 -9151.9980675425 3.82E-03
117 Broy./Diag. 0.10E+00 415.5 0.00629574 -9151.9986160948 -5.49E-04
118 Broy./Diag. 0.10E+00 427.2 0.00606943 -9152.0077635622 -9.15E-03
119 Broy./Diag. 0.10E+00 425.3 0.00558169 -9152.0097599784 -2.00E-03
120 Broy./Diag. 0.10E+00 419.5 0.00357418 -9152.0017817970 7.98E-03
121 Broy./Diag. 0.10E+00 415.4 0.00588440 -9152.0183365978 -1.66E-02
122 Broy./Diag. 0.10E+00 426.0 0.00708086 -9152.0380679464 -1.97E-02
123 Broy./Diag. 0.10E+00 426.0 0.00441910 -9152.0114784434 2.66E-02
124 Broy./Diag. 0.10E+00 419.2 0.00511798 -9152.0117509589 -2.73E-04
125 Broy./Diag. 0.10E+00 381.2 0.00618768 -9152.0347485011 -2.30E-02
126 Broy./Diag. 0.10E+00 430.3 0.00405941 -9152.0293300610 5.42E-03
127 Broy./Diag. 0.10E+00 415.3 0.00411337 -9152.0267749567 2.56E-03
128 Broy./Diag. 0.10E+00 429.2 0.00520285 -9152.0290270891 -2.25E-03
129 Broy./Diag. 0.10E+00 425.2 0.00471838 -9152.0283540377 6.73E-04
130 Broy./Diag. 0.10E+00 430.0 0.00311113 -9152.0253788096 2.98E-03
131 Broy./Diag. 0.10E+00 421.7 0.00383345 -9152.0386313814 -1.33E-02
132 Broy./Diag. 0.10E+00 416.4 0.00530162 -9152.0434188849 -4.79E-03
133 Broy./Diag. 0.10E+00 425.2 0.00372815 -9152.0192252921 2.42E-02
134 Broy./Diag. 0.10E+00 424.8 0.00387570 -9152.0235665674 -4.34E-03
135 Broy./Diag. 0.10E+00 428.9 0.00424260 -9152.0410113003 -1.74E-02
136 Broy./Diag. 0.10E+00 426.3 0.00334342 -9152.0327104037 8.30E-03
137 Broy./Diag. 0.10E+00 424.5 0.00280945 -9152.0279136851 4.80E-03
138 Broy./Diag. 0.10E+00 247.3 0.00400829 -9152.0286977137 -7.84E-04
139 Broy./Diag. 0.10E+00 217.1 0.00315864 -9152.0298958404 -1.20E-03
140 Broy./Diag. 0.10E+00 216.9 0.00304841 -9152.0301467440 -2.51E-04
141 Broy./Diag. 0.10E+00 216.9 0.00256032 -9152.0366049198 -6.46E-03
142 Broy./Diag. 0.10E+00 216.6 0.00365372 -9152.0344462658 2.16E-03
143 Broy./Diag. 0.10E+00 216.4 0.00291710 -9152.0192622615 1.52E-02
144 Broy./Diag. 0.10E+00 216.5 0.00307432 -9152.0267013433 -7.44E-03
145 Broy./Diag. 0.10E+00 216.4 0.00323074 -9152.0377238872 -1.10E-02
146 Broy./Diag. 0.10E+00 216.6 0.00248851 -9152.0287085312 9.02E-03
147 Broy./Diag. 0.10E+00 216.4 0.00205544 -9152.0253646977 3.34E-03
148 Broy./Diag. 0.10E+00 216.5 0.00308820 -9152.0265362532 -1.17E-03
149 Broy./Diag. 0.10E+00 216.5 0.00229495 -9152.0286905491 -2.15E-03
150 Broy./Diag. 0.10E+00 216.6 0.00249738 -9152.0290757523 -3.85E-04
151 Broy./Diag. 0.10E+00 216.5 0.00168577 -9152.0309972860 -1.92E-03
152 Broy./Diag. 0.10E+00 216.6 0.00273499 -9152.0273109109 3.69E-03
153 Broy./Diag. 0.10E+00 237.2 0.00252835 -9152.0185582382 8.75E-03
154 Broy./Diag. 0.10E+00 234.1 0.00237719 -9152.0264030555 -7.84E-03
155 Broy./Diag. 0.10E+00 217.7 0.00263577 -9152.0317212469 -5.32E-03
156 Broy./Diag. 0.10E+00 358.0 0.00205475 -9152.0240912768 7.63E-03
157 Broy./Diag. 0.10E+00 352.0 0.00177648 -9152.0221356174 1.96E-03
158 Broy./Diag. 0.10E+00 344.9 0.00242381 -9152.0229334726 -7.98E-04
159 Broy./Diag. 0.10E+00 348.3 0.00204561 -9152.0241208780 -1.19E-03
160 Broy./Diag. 0.10E+00 346.7 0.00213650 -9152.0243882984 -2.67E-04
161 Broy./Diag. 0.10E+00 347.2 0.00144110 -9152.0246119468 -2.24E-04
162 Broy./Diag. 0.10E+00 238.1 0.00219698 -9152.0201990157 4.41E-03
163 Broy./Diag. 0.10E+00 236.3 0.00226326 -9152.0142941818 5.90E-03
164 Broy./Diag. 0.10E+00 234.4 0.00201644 -9152.0215296448 -7.24E-03
165 Broy./Diag. 0.10E+00 232.9 0.00260186 -9152.0239967294 -2.47E-03
166 Broy./Diag. 0.10E+00 231.2 0.00192611 -9152.0169756265 7.02E-03
167 Broy./Diag. 0.10E+00 231.4 0.00167224 -9152.0151244939 1.85E-03
168 Broy./Diag. 0.10E+00 229.7 0.00209001 -9152.0146937314 4.31E-04
169 Broy./Diag. 0.10E+00 225.6 0.00217010 -9152.0158382162 -1.14E-03
170 Broy./Diag. 0.10E+00 225.4 0.00200362 -9152.0167324267 -8.94E-04
171 Broy./Diag. 0.10E+00 252.1 0.00123689 -9152.0159465875 7.86E-04
172 Broy./Diag. 0.10E+00 216.5 0.00198836 -9152.0098049641 6.14E-03
173 Broy./Diag. 0.10E+00 216.3 0.00227532 -9152.0051020585 4.70E-03
174 Broy./Diag. 0.10E+00 216.1 0.00160653 -9152.0131940656 -8.09E-03
175 Broy./Diag. 0.10E+00 216.3 0.00242508 -9152.0141687506 -9.75E-04
176 Broy./Diag. 0.10E+00 216.1 0.00188554 -9152.0078754312 6.29E-03
177 Broy./Diag. 0.10E+00 216.2 0.00167729 -9152.0049833605 2.89E-03
178 Broy./Diag. 0.10E+00 216.2 0.00175081 -9152.0046017898 3.82E-04
179 Broy./Diag. 0.10E+00 216.1 0.00206543 -9152.0073207150 -2.72E-03
180 Broy./Diag. 0.10E+00 216.0 0.00162310 -9152.0087494443 -1.43E-03
181 Broy./Diag. 0.10E+00 215.4 0.00130502 -9152.0054355975 3.31E-03
182 Broy./Diag. 0.10E+00 215.7 0.00171832 -9151.9989999068 6.44E-03
183 Broy./Diag. 0.10E+00 215.5 0.00188827 -9151.9968600382 2.14E-03
184 Broy./Diag. 0.10E+00 215.8 0.00120362 -9152.0052788544 -8.42E-03
185 Broy./Diag. 0.10E+00 215.6 0.00208088 -9152.0045386159 7.40E-04
186 Broy./Diag. 0.10E+00 215.8 0.00172714 -9151.9991236416 5.41E-03
187 Broy./Diag. 0.10E+00 215.6 0.00139941 -9151.9963097380 2.81E-03
188 Broy./Diag. 0.10E+00 215.7 0.00112842 -9151.9975400530 -1.23E-03
189 Broy./Diag. 0.10E+00 215.7 0.00159268 -9152.0012686459 -3.73E-03
190 Broy./Diag. 0.10E+00 215.7 0.00122973 -9152.0013262833 -5.76E-05
191 Broy./Diag. 0.10E+00 215.7 0.00109841 -9151.9963933242 4.93E-03
192 Broy./Diag. 0.10E+00 215.5 0.00119201 -9151.9931932096 3.20E-03
193 Broy./Diag. 0.10E+00 215.6 0.00133052 -9151.9945596648 -1.37E-03
194 Broy./Diag. 0.10E+00 215.8 0.00100619 -9152.0004817267 -5.92E-03
195 Broy./Diag. 0.10E+00 215.7 0.00152806 -9151.9981014661 2.38E-03
196 Broy./Diag. 0.10E+00 215.5 0.00133124 -9151.9945334509 3.57E-03
197 Broy./Diag. 0.10E+00 215.9 0.00095116 -9151.9934688002 1.06E-03
198 Broy./Diag. 0.10E+00 215.6 0.00075863 -9151.9959154997 -2.45E-03
199 Broy./Diag. 0.10E+00 215.7 0.00120267 -9151.9982869943 -2.37E-03
200 Broy./Diag. 0.10E+00 215.7 0.00096096 -9151.9970900726 1.20E-03
201 Broy./Diag. 0.10E+00 215.5 0.00086420 -9151.9932463121 3.84E-03
202 Broy./Diag. 0.10E+00 216.7 0.00084896 -9151.9931606643 8.56E-05
203 Broy./Diag. 0.10E+00 216.9 0.00100417 -9151.9954104976 -2.25E-03
204 Broy./Diag. 0.10E+00 216.6 0.00083454 -9151.9987203882 -3.31E-03
205 Broy./Diag. 0.10E+00 215.8 0.00104256 -9151.9957198633 3.00E-03
206 Broy./Diag. 0.10E+00 215.9 0.00111672 -9151.9939960942 1.72E-03
207 Broy./Diag. 0.10E+00 215.7 0.00070789 -9151.9942179383 -2.22E-04
208 Broy./Diag. 0.10E+00 215.8 0.00071319 -9151.9966679514 -2.45E-03
209 Broy./Diag. 0.10E+00 215.9 0.00100700 -9151.9978248765 -1.16E-03
210 Broy./Diag. 0.10E+00 215.8 0.00091901 -9151.9961165086 1.71E-03
211 Broy./Diag. 0.10E+00 216.2 0.00078703 -9151.9936093980 2.51E-03
212 Broy./Diag. 0.10E+00 216.0 0.00070771 -9151.9950066594 -1.40E-03
213 Broy./Diag. 0.10E+00 216.2 0.00088239 -9151.9970266110 -2.02E-03
214 Broy./Diag. 0.10E+00 215.8 0.00077101 -9151.9990750762 -2.05E-03
215 Broy./Diag. 0.10E+00 215.9 0.00085141 -9151.9960014783 3.07E-03
216 Broy./Diag. 0.10E+00 215.9 0.00114939 -9151.9952974477 7.04E-04
217 Broy./Diag. 0.10E+00 216.0 0.00069023 -9151.9963839925 -1.09E-03
218 Broy./Diag. 0.10E+00 215.9 0.00077465 -9151.9985350401 -2.15E-03
219 Broy./Diag. 0.10E+00 215.9 0.00096298 -9151.9989973182 -4.62E-04
220 Broy./Diag. 0.10E+00 216.0 0.00093950 -9151.9973144250 1.68E-03
221 Broy./Diag. 0.10E+00 215.8 0.00080228 -9151.9957707685 1.54E-03
222 Broy./Diag. 0.10E+00 215.7 0.00063945 -9151.9974712115 -1.70E-03
223 Broy./Diag. 0.10E+00 216.0 0.00087419 -9151.9995153528 -2.04E-03
224 Broy./Diag. 0.10E+00 215.9 0.00077237 -9152.0011895818 -1.67E-03
225 Broy./Diag. 0.10E+00 215.8 0.00070680 -9151.9977887270 3.40E-03
226 Broy./Diag. 0.10E+00 215.9 0.00117040 -9151.9977525590 3.62E-05
227 Broy./Diag. 0.10E+00 215.9 0.00075526 -9151.9994588984 -1.71E-03
228 Broy./Diag. 0.10E+00 216.0 0.00081307 -9152.0011680071 -1.71E-03
229 Broy./Diag. 0.10E+00 215.9 0.00086900 -9152.0013175758 -1.50E-04
230 Broy./Diag. 0.10E+00 216.0 0.00094032 -9151.9997763081 1.54E-03
231 Broy./Diag. 0.10E+00 216.0 0.00077593 -9151.9986557744 1.12E-03
232 Broy./Diag. 0.10E+00 215.8 0.00054621 -9152.0002003541 -1.54E-03
233 Broy./Diag. 0.10E+00 215.8 0.00079979 -9152.0024156384 -2.22E-03
234 Broy./Diag. 0.10E+00 215.9 0.00071699 -9152.0036031993 -1.19E-03
235 Broy./Diag. 0.10E+00 215.7 0.00049439 -9151.9999703192 3.63E-03
236 Broy./Diag. 0.10E+00 215.6 0.00098490 -9152.0005222553 -5.52E-04
237 Broy./Diag. 0.10E+00 216.4 0.00073420 -9152.0022684471 -1.75E-03
238 Broy./Diag. 0.10E+00 215.5 0.00071866 -9152.0034852638 -1.22E-03
239 Broy./Diag. 0.10E+00 215.2 0.00069632 -9152.0032821265 2.03E-04
240 Broy./Diag. 0.10E+00 215.7 0.00081905 -9152.0016400695 1.64E-03
241 Broy./Diag. 0.10E+00 215.9 0.00065403 -9152.0008217922 8.18E-04
242 Broy./Diag. 0.10E+00 215.8 0.00045542 -9152.0022921904 -1.47E-03
243 Broy./Diag. 0.10E+00 216.2 0.00062507 -9152.0041068772 -1.81E-03
244 Broy./Diag. 0.10E+00 216.2 0.00058298 -9152.0044189173 -3.12E-04
245 Broy./Diag. 0.10E+00 216.0 0.00042233 -9152.0011527677 3.27E-03
246 Broy./Diag. 0.10E+00 215.9 0.00072554 -9152.0020696393 -9.17E-04
247 Broy./Diag. 0.10E+00 216.0 0.00064558 -9152.0033845122 -1.31E-03
248 Broy./Diag. 0.10E+00 215.8 0.00054918 -9152.0040482869 -6.64E-04
249 Broy./Diag. 0.10E+00 215.8 0.00048367 -9152.0035307587 5.18E-04
250 Broy./Diag. 0.10E+00 216.0 0.00064913 -9152.0020359362 1.49E-03
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2592.0000046361 -0.0000046361
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: -0.0000047084
Total charge density g-space grids: -0.0000047084
Overlap energy of the core charge distribution: 0.02335000038101
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5962.30833164057458
Hartree energy: 8199.75429993767648
Exchange-correlation energy: -1608.76346930936643
Dispersion energy: -1.96973050278941
Electronic entropic energy: -0.01357691320217
Fermi energy: -0.01291910552235
Total energy: -9152.00203593618426
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.223557 -1.223557
2 Ca 1 9.954456 0.045544
3 Ca 1 10.153000 -0.153000
4 Ca 1 9.678156 0.321844
5 Ca 1 9.949936 0.050064
6 Ca 1 9.820795 0.179205
7 Ca 1 10.153006 -0.153006
8 Ca 1 9.678157 0.321843
9 Ca 1 9.378869 0.621131
10 Ca 1 9.417872 0.582128
11 Ca 1 9.421101 0.578899
12 Ca 1 9.893943 0.106057
13 Ca 1 9.949937 0.050063
14 Ca 1 9.820795 0.179205
15 Ca 1 9.421102 0.578898
16 Ca 1 9.893943 0.106057
17 Ca 1 9.373961 0.626039
18 Ca 1 10.360295 -0.360295
19 F 2 6.474793 0.525207
20 F 2 6.790074 0.209926
21 F 2 6.790074 0.209926
22 F 2 7.614918 -0.614918
23 F 2 6.787664 0.212336
24 F 2 6.783891 0.216109
25 F 2 7.616164 -0.616164
26 F 2 7.616955 -0.616955
27 F 2 6.804449 0.195551
28 F 2 6.600573 0.399427
29 F 2 7.584004 -0.584004
30 F 2 6.820225 0.179775
31 F 2 6.787664 0.212336
32 F 2 7.616163 -0.616163
33 F 2 6.783891 0.216109
34 F 2 7.616955 -0.616955
35 F 2 7.623428 -0.623428
36 F 2 7.625286 -0.625286
37 F 2 7.625285 -0.625285
38 F 2 7.625975 -0.625975
39 F 2 7.588063 -0.588063
40 F 2 6.825177 0.174823
41 F 2 7.585456 -0.585456
42 F 2 6.831564 0.168436
43 F 2 6.804449 0.195551
44 F 2 7.584004 -0.584004
45 F 2 6.600574 0.399426
46 F 2 6.820225 0.179775
47 F 2 7.588064 -0.588064
48 F 2 7.585457 -0.585457
49 F 2 6.825177 0.174823
50 F 2 6.831565 0.168435
51 F 2 7.534616 -0.534616
52 F 2 6.670192 0.329808
53 F 2 6.670193 0.329807
54 F 2 6.303297 0.696703
55 Ca 1 10.914649 -0.914649
56 Ca 1 10.914646 -0.914646
57 Ca 1 10.629263 -0.629263
58 Ca 1 9.492340 0.507660
59 Ca 1 11.138217 -1.138217
60 Ca 1 9.488924 0.511076
61 Ca 1 9.492338 0.507662
62 Ca 1 10.629262 -0.629262
63 Ca 1 8.710045 1.289955
64 Ca 1 8.710046 1.289954
65 Ca 1 9.804579 0.195421
66 Ca 1 8.751012 1.248988
67 Ca 1 9.488922 0.511078
68 Ca 1 11.138211 -1.138211
69 Ca 1 8.751009 1.248991
70 Ca 1 9.804583 0.195417
71 Ca 1 9.815380 0.184620
72 Ca 1 9.815383 0.184617
73 F 2 6.416510 0.583490
74 F 2 6.789497 0.210503
75 F 2 6.789497 0.210503
76 F 2 7.613659 -0.613659
77 F 2 6.793042 0.206958
78 F 2 6.789293 0.210707
79 F 2 7.622654 -0.622654
80 F 2 7.622565 -0.622565
81 F 2 6.743651 0.256349
82 F 2 6.561966 0.438034
83 F 2 7.581205 -0.581205
84 F 2 6.816773 0.183227
85 F 2 6.793042 0.206958
86 F 2 7.622654 -0.622654
87 F 2 6.789293 0.210707
88 F 2 7.622565 -0.622565
89 F 2 7.640775 -0.640775
90 F 2 7.638279 -0.638279
91 F 2 7.638278 -0.638278
92 F 2 7.625302 -0.625302
93 F 2 7.593354 -0.593354
94 F 2 6.826416 0.173584
95 F 2 7.596332 -0.596332
96 F 2 6.814019 0.185981
97 F 2 6.743651 0.256349
98 F 2 7.581205 -0.581205
99 F 2 6.561966 0.438034
100 F 2 6.816773 0.183227
101 F 2 7.593354 -0.593354
102 F 2 7.596332 -0.596332
103 F 2 6.826416 0.173584
104 F 2 6.814019 0.185981
105 F 2 7.507865 -0.507865
106 F 2 6.747896 0.252104
107 F 2 6.747894 0.252106
108 F 2 6.469888 0.530112
109 Ca 1 10.329089 -0.329089
110 Ca 1 9.271502 0.728498
111 Ca 1 9.443177 0.556823
112 Ca 1 8.991850 1.008150
113 Ca 1 9.417084 0.582916
114 Ca 1 9.600673 0.399327
115 Ca 1 9.443173 0.556827
116 Ca 1 8.991848 1.008152
117 Ca 1 8.761396 1.238604
118 Ca 1 8.722955 1.277045
119 Ca 1 8.768947 1.231053
120 Ca 1 9.395492 0.604508
121 Ca 1 9.417079 0.582921
122 Ca 1 9.600673 0.399327
123 Ca 1 8.768948 1.231052
124 Ca 1 9.395493 0.604507
125 Ca 1 8.957485 1.042515
126 Ca 1 9.547916 0.452084
127 F 2 7.230228 -0.230228
128 F 2 7.382656 -0.382656
129 F 2 7.382662 -0.382662
130 F 2 7.571136 -0.571136
131 F 2 7.416619 -0.416619
132 F 2 7.465231 -0.465231
133 F 2 7.603062 -0.603062
134 F 2 7.596243 -0.596243
135 F 2 7.527706 -0.527706
136 F 2 7.373291 -0.373291
137 F 2 7.574733 -0.574733
138 F 2 7.390910 -0.390910
139 F 2 7.416609 -0.416609
140 F 2 7.603061 -0.603061
141 F 2 7.465233 -0.465233
142 F 2 7.596243 -0.596243
143 F 2 7.624538 -0.624538
144 F 2 7.622128 -0.622128
145 F 2 7.622128 -0.622128
146 F 2 7.615977 -0.615977
147 F 2 7.594741 -0.594741
148 F 2 7.380799 -0.380799
149 F 2 7.582298 -0.582298
150 F 2 7.423622 -0.423622
151 F 2 7.527706 -0.527706
152 F 2 7.574732 -0.574732
153 F 2 7.373295 -0.373295
154 F 2 7.390906 -0.390906
155 F 2 7.594741 -0.594741
156 F 2 7.582298 -0.582298
157 F 2 7.380805 -0.380805
158 F 2 7.423621 -0.423621
159 F 2 7.496027 -0.496027
160 F 2 7.435157 -0.435157
161 F 2 7.435157 -0.435157
162 F 2 7.354371 -0.354371
163 Ca 1 8.986294 1.013706
164 Ca 1 8.986276 1.013724
165 Ca 1 9.197195 0.802805
166 Ca 1 8.874470 1.125530
167 Ca 1 9.714650 0.285350
168 Ca 1 8.939110 1.060890
169 Ca 1 8.874465 1.125535
170 Ca 1 9.197191 0.802809
171 Ca 1 8.762659 1.237341
172 Ca 1 8.762658 1.237342
173 Ca 1 9.112324 0.887676
174 Ca 1 8.762709 1.237291
175 Ca 1 8.939110 1.060890
176 Ca 1 9.714650 0.285350
177 Ca 1 8.762709 1.237291
178 Ca 1 9.112341 0.887659
179 Ca 1 9.194707 0.805293
180 Ca 1 9.194706 0.805294
181 F 2 7.267190 -0.267190
182 F 2 7.336396 -0.336396
183 F 2 7.336071 -0.336071
184 F 2 7.590160 -0.590160
185 F 2 7.325170 -0.325170
186 F 2 7.337224 -0.337224
187 F 2 7.609274 -0.609274
188 F 2 7.611462 -0.611462
189 F 2 7.423129 -0.423129
190 F 2 7.396524 -0.396524
191 F 2 7.578274 -0.578274
192 F 2 7.373562 -0.373562
193 F 2 7.325176 -0.325176
194 F 2 7.609275 -0.609275
195 F 2 7.337231 -0.337231
196 F 2 7.611462 -0.611462
197 F 2 7.622975 -0.622975
198 F 2 7.618969 -0.618969
199 F 2 7.618969 -0.618969
200 F 2 7.612076 -0.612076
201 F 2 7.601194 -0.601194
202 F 2 7.348887 -0.348887
203 F 2 7.598628 -0.598628
204 F 2 7.353322 -0.353322
205 F 2 7.423129 -0.423129
206 F 2 7.578278 -0.578278
207 F 2 7.396525 -0.396525
208 F 2 7.373734 -0.373734
209 F 2 7.601194 -0.601194
210 F 2 7.598628 -0.598628
211 F 2 7.348885 -0.348885
212 F 2 7.353319 -0.353319
213 F 2 7.528726 -0.528726
214 F 2 7.444306 -0.444306
215 F 2 7.444305 -0.444305
216 F 2 7.327110 -0.327110
217 Ca 1 9.243351 0.756649
218 Ca 1 8.775570 1.224430
219 Ca 1 9.113111 0.886889
220 Ca 1 8.798182 1.201818
221 Ca 1 9.128673 0.871327
222 Ca 1 9.193330 0.806670
223 Ca 1 9.113088 0.886912
224 Ca 1 8.798181 1.201819
225 Ca 1 8.787962 1.212038
226 Ca 1 8.776340 1.223660
227 Ca 1 8.772059 1.227941
228 Ca 1 9.113348 0.886652
229 Ca 1 9.128674 0.871326
230 Ca 1 9.193346 0.806654
231 Ca 1 8.772061 1.227939
232 Ca 1 9.113347 0.886653
233 Ca 1 8.877924 1.122076
234 Ca 1 9.715476 0.284524
235 F 2 7.139243 -0.139243
236 F 2 7.186887 -0.186887
237 F 2 7.186652 -0.186652
238 F 2 7.579052 -0.579052
239 F 2 7.257725 -0.257725
240 F 2 7.133952 -0.133952
241 F 2 7.590368 -0.590368
242 F 2 7.595208 -0.595208
243 F 2 7.439392 -0.439392
244 F 2 7.375562 -0.375562
245 F 2 7.596379 -0.596379
246 F 2 7.291137 -0.291137
247 F 2 7.257756 -0.257756
248 F 2 7.590370 -0.590370
249 F 2 7.133930 -0.133930
250 F 2 7.595207 -0.595207
251 F 2 7.601002 -0.601002
252 F 2 7.603356 -0.603356
253 F 2 7.603356 -0.603356
254 F 2 7.591464 -0.591464
255 F 2 7.583895 -0.583895
256 F 2 7.328911 -0.328911
257 F 2 7.583043 -0.583043
258 F 2 7.213575 -0.213575
259 F 2 7.439392 -0.439392
260 F 2 7.596383 -0.596383
261 F 2 7.375561 -0.375561
262 F 2 7.291286 -0.291286
263 F 2 7.583894 -0.583894
264 F 2 7.583044 -0.583044
265 F 2 7.328893 -0.328893
266 F 2 7.213591 -0.213591
267 F 2 7.573736 -0.573736
268 F 2 7.493456 -0.493456
269 F 2 7.493457 -0.493457
270 F 2 7.404098 -0.404098
271 Ca 1 9.024002 0.975998
272 Ca 1 9.024000 0.976000
273 Ca 1 8.970378 1.029622
274 Ca 1 8.832026 1.167974
275 Ca 1 9.126053 0.873947
276 Ca 1 8.849846 1.150154
277 Ca 1 8.832027 1.167973
278 Ca 1 8.970376 1.029624
279 Ca 1 8.822885 1.177115
280 Ca 1 8.822884 1.177116
281 Ca 1 8.872633 1.127367
282 Ca 1 8.834165 1.165835
283 Ca 1 8.849845 1.150155
284 Ca 1 9.126056 0.873944
285 Ca 1 8.834165 1.165835
286 Ca 1 8.872636 1.127364
287 Ca 1 8.907173 1.092827
288 Ca 1 8.907173 1.092827
289 F 2 6.899174 0.100826
290 F 2 7.337767 -0.337767
291 F 2 7.337748 -0.337748
292 F 2 7.503818 -0.503818
293 F 2 7.300882 -0.300882
294 F 2 7.348058 -0.348058
295 F 2 7.480117 -0.480117
296 F 2 7.484032 -0.484032
297 F 2 7.313437 -0.313437
298 F 2 7.139583 -0.139583
299 F 2 7.509930 -0.509930
300 F 2 7.392358 -0.392358
301 F 2 7.300891 -0.300891
302 F 2 7.480118 -0.480118
303 F 2 7.348045 -0.348045
304 F 2 7.484031 -0.484031
305 F 2 7.519604 -0.519604
306 F 2 7.521836 -0.521836
307 F 2 7.521836 -0.521836
308 F 2 7.536214 -0.536214
309 F 2 7.518010 -0.518010
310 F 2 7.279158 -0.279158
311 F 2 7.513393 -0.513393
312 F 2 7.307620 -0.307620
313 F 2 7.313393 -0.313393
314 F 2 7.509928 -0.509928
315 F 2 7.139589 -0.139589
316 F 2 7.392371 -0.392371
317 F 2 7.518011 -0.518011
318 F 2 7.513393 -0.513393
319 F 2 7.279150 -0.279150
320 F 2 7.307645 -0.307645
321 F 2 7.523845 -0.523845
322 F 2 7.281361 -0.281361
323 F 2 7.281424 -0.281424
324 F 2 7.215197 -0.215197
# Total charge 2592.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.324 -1.324
2 Ca 1 10.000 10.829 -0.829
3 Ca 1 10.000 10.681 -0.681
4 Ca 1 10.000 10.573 -0.573
5 Ca 1 10.000 10.470 -0.470
6 Ca 1 10.000 10.537 -0.537
7 Ca 1 10.000 10.681 -0.681
8 Ca 1 10.000 10.573 -0.573
9 Ca 1 10.000 10.328 -0.328
10 Ca 1 10.000 10.342 -0.342
11 Ca 1 10.000 10.350 -0.350
12 Ca 1 10.000 10.540 -0.540
13 Ca 1 10.000 10.470 -0.470
14 Ca 1 10.000 10.537 -0.537
15 Ca 1 10.000 10.350 -0.350
16 Ca 1 10.000 10.540 -0.540
17 Ca 1 10.000 10.297 -0.297
18 Ca 1 10.000 10.993 -0.993
19 F 2 7.000 6.178 0.822
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.647 0.353
23 F 2 7.000 6.370 0.630
24 F 2 7.000 6.374 0.626
25 F 2 7.000 6.646 0.354
26 F 2 7.000 6.647 0.353
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.578 0.422
30 F 2 7.000 6.259 0.741
31 F 2 7.000 6.370 0.630
32 F 2 7.000 6.646 0.354
33 F 2 7.000 6.374 0.626
34 F 2 7.000 6.647 0.353
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.646 0.354
39 F 2 7.000 6.577 0.423
40 F 2 7.000 6.255 0.745
41 F 2 7.000 6.579 0.421
42 F 2 7.000 6.258 0.742
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.578 0.422
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.259 0.741
47 F 2 7.000 6.577 0.423
48 F 2 7.000 6.579 0.421
49 F 2 7.000 6.255 0.745
50 F 2 7.000 6.258 0.742
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.801 -1.801
56 Ca 1 10.000 11.801 -1.801
57 Ca 1 10.000 11.357 -1.357
58 Ca 1 10.000 11.137 -1.137
59 Ca 1 10.000 11.941 -1.941
60 Ca 1 10.000 11.097 -1.097
61 Ca 1 10.000 11.137 -1.137
62 Ca 1 10.000 11.357 -1.357
63 Ca 1 10.000 10.702 -0.702
64 Ca 1 10.000 10.702 -0.702
65 Ca 1 10.000 11.068 -1.068
66 Ca 1 10.000 10.674 -0.674
67 Ca 1 10.000 11.097 -1.097
68 Ca 1 10.000 11.941 -1.941
69 Ca 1 10.000 10.674 -0.674
70 Ca 1 10.000 11.068 -1.068
71 Ca 1 10.000 10.922 -0.922
72 Ca 1 10.000 10.922 -0.922
73 F 2 7.000 6.238 0.762
74 F 2 7.000 6.413 0.587
75 F 2 7.000 6.413 0.587
76 F 2 7.000 6.580 0.420
77 F 2 7.000 6.447 0.553
78 F 2 7.000 6.440 0.560
79 F 2 7.000 6.593 0.407
80 F 2 7.000 6.585 0.415
81 F 2 7.000 6.379 0.621
82 F 2 7.000 6.133 0.867
83 F 2 7.000 6.478 0.522
84 F 2 7.000 6.285 0.715
85 F 2 7.000 6.447 0.553
86 F 2 7.000 6.593 0.407
87 F 2 7.000 6.440 0.560
88 F 2 7.000 6.585 0.415
89 F 2 7.000 6.633 0.367
90 F 2 7.000 6.626 0.374
91 F 2 7.000 6.626 0.374
92 F 2 7.000 6.589 0.411
93 F 2 7.000 6.483 0.517
94 F 2 7.000 6.301 0.699
95 F 2 7.000 6.472 0.528
96 F 2 7.000 6.296 0.704
97 F 2 7.000 6.379 0.621
98 F 2 7.000 6.478 0.522
99 F 2 7.000 6.133 0.867
100 F 2 7.000 6.285 0.715
101 F 2 7.000 6.483 0.517
102 F 2 7.000 6.472 0.528
103 F 2 7.000 6.301 0.699
104 F 2 7.000 6.296 0.704
105 F 2 7.000 6.391 0.609
106 F 2 7.000 6.261 0.739
107 F 2 7.000 6.261 0.739
108 F 2 7.000 6.083 0.917
109 Ca 1 10.000 11.141 -1.141
110 Ca 1 10.000 11.389 -1.389
111 Ca 1 10.000 10.956 -0.956
112 Ca 1 10.000 11.023 -1.023
113 Ca 1 10.000 10.853 -0.853
114 Ca 1 10.000 11.244 -1.244
115 Ca 1 10.000 10.956 -0.956
116 Ca 1 10.000 11.023 -1.023
117 Ca 1 10.000 10.742 -0.742
118 Ca 1 10.000 10.672 -0.672
119 Ca 1 10.000 10.675 -0.675
120 Ca 1 10.000 10.891 -0.891
121 Ca 1 10.000 10.853 -0.853
122 Ca 1 10.000 11.244 -1.244
123 Ca 1 10.000 10.675 -0.675
124 Ca 1 10.000 10.891 -0.891
125 Ca 1 10.000 10.731 -0.731
126 Ca 1 10.000 10.726 -0.726
127 F 2 7.000 6.847 0.153
128 F 2 7.000 6.774 0.226
129 F 2 7.000 6.774 0.226
130 F 2 7.000 6.524 0.476
131 F 2 7.000 6.796 0.204
132 F 2 7.000 6.827 0.173
133 F 2 7.000 6.571 0.429
134 F 2 7.000 6.574 0.426
135 F 2 7.000 6.796 0.204
136 F 2 7.000 6.649 0.351
137 F 2 7.000 6.450 0.550
138 F 2 7.000 6.535 0.465
139 F 2 7.000 6.796 0.204
140 F 2 7.000 6.571 0.429
141 F 2 7.000 6.827 0.173
142 F 2 7.000 6.574 0.426
143 F 2 7.000 6.634 0.366
144 F 2 7.000 6.611 0.389
145 F 2 7.000 6.611 0.389
146 F 2 7.000 6.586 0.414
147 F 2 7.000 6.463 0.537
148 F 2 7.000 6.541 0.459
149 F 2 7.000 6.462 0.538
150 F 2 7.000 6.583 0.417
151 F 2 7.000 6.796 0.204
152 F 2 7.000 6.450 0.550
153 F 2 7.000 6.649 0.351
154 F 2 7.000 6.535 0.465
155 F 2 7.000 6.463 0.537
156 F 2 7.000 6.462 0.538
157 F 2 7.000 6.541 0.459
158 F 2 7.000 6.583 0.417
159 F 2 7.000 6.387 0.613
160 F 2 7.000 6.483 0.517
161 F 2 7.000 6.483 0.517
162 F 2 7.000 6.506 0.494
163 Ca 1 10.000 10.611 -0.611
164 Ca 1 10.000 10.611 -0.611
165 Ca 1 10.000 10.860 -0.860
166 Ca 1 10.000 11.218 -1.218
167 Ca 1 10.000 10.706 -0.706
168 Ca 1 10.000 11.107 -1.107
169 Ca 1 10.000 11.218 -1.218
170 Ca 1 10.000 10.860 -0.860
171 Ca 1 10.000 10.774 -0.774
172 Ca 1 10.000 10.774 -0.774
173 Ca 1 10.000 10.817 -0.817
174 Ca 1 10.000 10.739 -0.739
175 Ca 1 10.000 11.107 -1.107
176 Ca 1 10.000 10.706 -0.706
177 Ca 1 10.000 10.739 -0.739
178 Ca 1 10.000 10.817 -0.817
179 Ca 1 10.000 10.762 -0.762
180 Ca 1 10.000 10.762 -0.762
181 F 2 7.000 6.859 0.141
182 F 2 7.000 6.717 0.283
183 F 2 7.000 6.717 0.283
184 F 2 7.000 6.543 0.457
185 F 2 7.000 6.740 0.260
186 F 2 7.000 6.762 0.238
187 F 2 7.000 6.573 0.427
188 F 2 7.000 6.581 0.419
189 F 2 7.000 6.740 0.260
190 F 2 7.000 6.632 0.368
191 F 2 7.000 6.489 0.511
192 F 2 7.000 6.497 0.503
193 F 2 7.000 6.740 0.260
194 F 2 7.000 6.573 0.427
195 F 2 7.000 6.762 0.238
196 F 2 7.000 6.581 0.419
197 F 2 7.000 6.637 0.363
198 F 2 7.000 6.613 0.387
199 F 2 7.000 6.613 0.387
200 F 2 7.000 6.575 0.425
201 F 2 7.000 6.471 0.529
202 F 2 7.000 6.497 0.503
203 F 2 7.000 6.460 0.540
204 F 2 7.000 6.537 0.463
205 F 2 7.000 6.740 0.260
206 F 2 7.000 6.489 0.511
207 F 2 7.000 6.632 0.368
208 F 2 7.000 6.498 0.502
209 F 2 7.000 6.471 0.529
210 F 2 7.000 6.460 0.540
211 F 2 7.000 6.497 0.503
212 F 2 7.000 6.537 0.463
213 F 2 7.000 6.401 0.599
214 F 2 7.000 6.527 0.473
215 F 2 7.000 6.527 0.473
216 F 2 7.000 6.487 0.513
217 Ca 1 10.000 10.695 -0.695
218 Ca 1 10.000 11.251 -1.251
219 Ca 1 10.000 10.802 -0.802
220 Ca 1 10.000 11.024 -1.024
221 Ca 1 10.000 10.729 -0.729
222 Ca 1 10.000 11.091 -1.091
223 Ca 1 10.000 10.802 -0.802
224 Ca 1 10.000 11.024 -1.024
225 Ca 1 10.000 10.825 -0.825
226 Ca 1 10.000 10.733 -0.733
227 Ca 1 10.000 10.755 -0.755
228 Ca 1 10.000 10.835 -0.835
229 Ca 1 10.000 10.729 -0.729
230 Ca 1 10.000 11.091 -1.091
231 Ca 1 10.000 10.755 -0.755
232 Ca 1 10.000 10.835 -0.835
233 Ca 1 10.000 10.785 -0.785
234 Ca 1 10.000 10.438 -0.438
235 F 2 7.000 6.787 0.213
236 F 2 7.000 6.663 0.337
237 F 2 7.000 6.662 0.338
238 F 2 7.000 6.637 0.363
239 F 2 7.000 6.755 0.245
240 F 2 7.000 6.660 0.340
241 F 2 7.000 6.633 0.367
242 F 2 7.000 6.604 0.396
243 F 2 7.000 6.834 0.166
244 F 2 7.000 6.631 0.369
245 F 2 7.000 6.518 0.482
246 F 2 7.000 6.478 0.522
247 F 2 7.000 6.755 0.245
248 F 2 7.000 6.633 0.367
249 F 2 7.000 6.660 0.340
250 F 2 7.000 6.604 0.396
251 F 2 7.000 6.655 0.345
252 F 2 7.000 6.643 0.357
253 F 2 7.000 6.643 0.357
254 F 2 7.000 6.600 0.400
255 F 2 7.000 6.547 0.453
256 F 2 7.000 6.561 0.439
257 F 2 7.000 6.543 0.457
258 F 2 7.000 6.533 0.467
259 F 2 7.000 6.834 0.166
260 F 2 7.000 6.518 0.482
261 F 2 7.000 6.631 0.369
262 F 2 7.000 6.478 0.522
263 F 2 7.000 6.547 0.453
264 F 2 7.000 6.543 0.457
265 F 2 7.000 6.561 0.439
266 F 2 7.000 6.533 0.467
267 F 2 7.000 6.461 0.539
268 F 2 7.000 6.608 0.392
269 F 2 7.000 6.608 0.392
270 F 2 7.000 6.543 0.457
271 Ca 1 10.000 11.123 -1.123
272 Ca 1 10.000 11.123 -1.123
273 Ca 1 10.000 11.188 -1.188
274 Ca 1 10.000 11.041 -1.041
275 Ca 1 10.000 10.831 -0.831
276 Ca 1 10.000 10.999 -0.999
277 Ca 1 10.000 11.041 -1.041
278 Ca 1 10.000 11.188 -1.188
279 Ca 1 10.000 10.910 -0.910
280 Ca 1 10.000 10.910 -0.910
281 Ca 1 10.000 10.823 -0.823
282 Ca 1 10.000 10.869 -0.869
283 Ca 1 10.000 10.999 -0.999
284 Ca 1 10.000 10.831 -0.831
285 Ca 1 10.000 10.869 -0.869
286 Ca 1 10.000 10.823 -0.823
287 Ca 1 10.000 10.727 -0.727
288 Ca 1 10.000 10.727 -0.727
289 F 2 7.000 6.846 0.154
290 F 2 7.000 6.794 0.206
291 F 2 7.000 6.794 0.206
292 F 2 7.000 6.724 0.276
293 F 2 7.000 6.705 0.295
294 F 2 7.000 6.727 0.273
295 F 2 7.000 6.709 0.291
296 F 2 7.000 6.732 0.268
297 F 2 7.000 6.663 0.337
298 F 2 7.000 6.660 0.340
299 F 2 7.000 6.595 0.405
300 F 2 7.000 6.760 0.240
301 F 2 7.000 6.705 0.295
302 F 2 7.000 6.709 0.291
303 F 2 7.000 6.727 0.273
304 F 2 7.000 6.732 0.268
305 F 2 7.000 6.724 0.276
306 F 2 7.000 6.730 0.270
307 F 2 7.000 6.730 0.270
308 F 2 7.000 6.734 0.266
309 F 2 7.000 6.592 0.408
310 F 2 7.000 6.733 0.267
311 F 2 7.000 6.589 0.411
312 F 2 7.000 6.762 0.238
313 F 2 7.000 6.663 0.337
314 F 2 7.000 6.595 0.405
315 F 2 7.000 6.660 0.340
316 F 2 7.000 6.760 0.240
317 F 2 7.000 6.592 0.408
318 F 2 7.000 6.589 0.411
319 F 2 7.000 6.733 0.267
320 F 2 7.000 6.762 0.238
321 F 2 7.000 6.514 0.486
322 F 2 7.000 6.754 0.246
323 F 2 7.000 6.755 0.245
324 F 2 7.000 6.727 0.273
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9152.001678334683675
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -9152.0016783347
Real energy change = -4.4393822990
Predicted change in energy = -4.4004286417
Scaling factor = 0.2139030797
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 84683.155
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.0856853801
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.4611001771
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0868163582
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.08719
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 212.1 2.38929020 -9153.7515369558 -9.15E+03
2 Broy./Diag. 0.10E+00 215.4 2.40414579 -9338.3316361372 -1.85E+02
3 Broy./Diag. 0.10E+00 215.5 0.63600070 -9074.7641332813 2.64E+02
4 Broy./Diag. 0.10E+00 215.5 1.62833941 -9103.2525779986 -2.85E+01
5 Broy./Diag. 0.10E+00 215.2 1.51947711 -9179.5607502102 -7.63E+01
6 Broy./Diag. 0.10E+00 215.4 0.86022159 -9141.5633705633 3.80E+01
7 Broy./Diag. 0.10E+00 215.4 1.09630092 -9153.0408365498 -1.15E+01
8 Broy./Diag. 0.10E+00 215.2 1.28007958 -9161.4630291092 -8.42E+00
9 Broy./Diag. 0.10E+00 215.1 0.88601971 -9157.3611692366 4.10E+00
10 Broy./Diag. 0.10E+00 215.5 1.08061507 -9169.4673304176 -1.21E+01
11 Broy./Diag. 0.10E+00 215.2 0.84656396 -9176.4745514361 -7.01E+00
12 Broy./Diag. 0.10E+00 215.4 0.59808754 -9198.6618864319 -2.22E+01
13 Broy./Diag. 0.10E+00 215.3 0.87057907 -9180.6610340874 1.80E+01
14 Broy./Diag. 0.10E+00 215.0 0.95550669 -9161.5500379521 1.91E+01
15 Broy./Diag. 0.10E+00 215.2 0.98254214 -9165.8213962653 -4.27E+00
16 Broy./Diag. 0.10E+00 215.4 1.04076864 -9165.3249378899 4.96E-01
17 Broy./Diag. 0.10E+00 215.3 0.83840564 -9167.3953484109 -2.07E+00
18 Broy./Diag. 0.10E+00 215.4 0.61215199 -9167.9952367353 -6.00E-01
19 Broy./Diag. 0.10E+00 215.2 0.65761788 -9165.6947403732 2.30E+00
20 Broy./Diag. 0.10E+00 215.3 1.06871393 -9165.3394707634 3.55E-01
21 Broy./Diag. 0.10E+00 215.5 0.98082027 -9159.2857796864 6.05E+00
22 Broy./Diag. 0.10E+00 215.5 1.02220709 -9157.0569164238 2.23E+00
23 Broy./Diag. 0.10E+00 215.4 0.41640216 -9161.2219917576 -4.17E+00
24 Broy./Diag. 0.10E+00 215.5 0.28389374 -9159.2384222299 1.98E+00
25 Broy./Diag. 0.10E+00 215.4 0.51664335 -9157.3402216997 1.90E+00
26 Broy./Diag. 0.10E+00 215.3 0.25423727 -9157.9633032872 -6.23E-01
27 Broy./Diag. 0.10E+00 215.3 0.26062316 -9156.4500746011 1.51E+00
28 Broy./Diag. 0.10E+00 215.5 0.34748713 -9154.7829126274 1.67E+00
29 Broy./Diag. 0.10E+00 215.4 0.23795355 -9155.9567045760 -1.17E+00
30 Broy./Diag. 0.10E+00 215.2 0.36878089 -9155.2173576777 7.39E-01
31 Broy./Diag. 0.10E+00 215.3 0.23690952 -9154.8144713617 4.03E-01
32 Broy./Diag. 0.10E+00 215.4 0.24262216 -9155.1399899664 -3.26E-01
33 Broy./Diag. 0.10E+00 215.5 0.16288883 -9154.8580582137 2.82E-01
34 Broy./Diag. 0.10E+00 215.2 0.12555081 -9154.4377368834 4.20E-01
35 Broy./Diag. 0.10E+00 215.4 0.12618129 -9154.4054579813 3.23E-02
36 Broy./Diag. 0.10E+00 215.6 0.13129439 -9154.8099732218 -4.05E-01
37 Broy./Diag. 0.10E+00 215.3 0.08216489 -9154.5776295344 2.32E-01
38 Broy./Diag. 0.10E+00 215.4 0.20919245 -9154.5740041352 3.63E-03
39 Broy./Diag. 0.10E+00 215.5 0.17046985 -9154.9285006150 -3.54E-01
40 Broy./Diag. 0.10E+00 215.4 0.13178019 -9154.6159452439 3.13E-01
41 Broy./Diag. 0.10E+00 215.5 0.17869929 -9154.6908295861 -7.49E-02
42 Broy./Diag. 0.10E+00 215.4 0.14751947 -9155.1878400362 -4.97E-01
43 Broy./Diag. 0.10E+00 215.6 0.09578341 -9155.0220097356 1.66E-01
44 Broy./Diag. 0.10E+00 215.4 0.09682066 -9154.8507086450 1.71E-01
45 Broy./Diag. 0.10E+00 215.4 0.08232354 -9154.9851329855 -1.34E-01
46 Broy./Diag. 0.10E+00 215.3 0.12278038 -9155.3794780999 -3.94E-01
47 Broy./Diag. 0.10E+00 215.5 0.04866860 -9155.1638357953 2.16E-01
48 Broy./Diag. 0.10E+00 215.3 0.10936142 -9155.1082162766 5.56E-02
49 Broy./Diag. 0.10E+00 215.4 0.12506039 -9155.3458408452 -2.38E-01
50 Broy./Diag. 0.10E+00 215.5 0.07686899 -9155.2333556686 1.12E-01
51 Broy./Diag. 0.10E+00 215.4 0.11455547 -9155.2849653830 -5.16E-02
52 Broy./Diag. 0.10E+00 215.3 0.08950852 -9155.4127204626 -1.28E-01
53 Broy./Diag. 0.10E+00 215.7 0.08696038 -9155.1807369781 2.32E-01
54 Broy./Diag. 0.10E+00 215.4 0.08906682 -9155.2411311564 -6.04E-02
55 Broy./Diag. 0.10E+00 215.3 0.06744164 -9155.2601194496 -1.90E-02
56 Broy./Diag. 0.10E+00 215.5 0.08528795 -9155.2815231773 -2.14E-02
57 Broy./Diag. 0.10E+00 215.5 0.06267504 -9155.1227272401 1.59E-01
58 Broy./Diag. 0.10E+00 215.6 0.03734226 -9155.0411496766 8.16E-02
59 Broy./Diag. 0.10E+00 215.7 0.10185435 -9155.0819058230 -4.08E-02
60 Broy./Diag. 0.10E+00 215.6 0.08148873 -9154.9671218196 1.15E-01
61 Broy./Diag. 0.10E+00 215.4 0.05667489 -9154.9288393818 3.83E-02
62 Broy./Diag. 0.10E+00 215.6 0.09615707 -9154.8355310800 9.33E-02
63 Broy./Diag. 0.10E+00 215.2 0.08513078 -9154.5171555852 3.18E-01
64 Broy./Diag. 0.10E+00 215.5 0.07175429 -9154.6798702622 -1.63E-01
65 Broy./Diag. 0.10E+00 215.4 0.04760784 -9154.6956067930 -1.57E-02
66 Broy./Diag. 0.10E+00 215.5 0.05945733 -9154.5735026228 1.22E-01
67 Broy./Diag. 0.10E+00 215.8 0.06363226 -9154.4403089101 1.33E-01
68 Broy./Diag. 0.10E+00 215.4 0.03903633 -9154.4648564515 -2.45E-02
69 Broy./Diag. 0.10E+00 215.6 0.03944363 -9154.4879446179 -2.31E-02
70 Broy./Diag. 0.10E+00 215.3 0.04610066 -9154.4289536549 5.90E-02
71 Broy./Diag. 0.10E+00 215.3 0.04448284 -9154.3632592098 6.57E-02
72 Broy./Diag. 0.10E+00 215.5 0.07297680 -9154.2912548100 7.20E-02
73 Broy./Diag. 0.10E+00 215.4 0.03958611 -9154.2235140816 6.77E-02
74 Broy./Diag. 0.10E+00 215.6 0.03998274 -9154.3432528856 -1.20E-01
75 Broy./Diag. 0.10E+00 215.6 0.03567666 -9154.2683742967 7.49E-02
76 Broy./Diag. 0.10E+00 215.4 0.02696723 -9154.2048486566 6.35E-02
77 Broy./Diag. 0.10E+00 215.5 0.03237801 -9154.2145959274 -9.75E-03
78 Broy./Diag. 0.10E+00 215.6 0.03195980 -9154.2729439427 -5.83E-02
79 Broy./Diag. 0.10E+00 215.7 0.03217106 -9154.2487912629 2.42E-02
80 Broy./Diag. 0.10E+00 215.6 0.02944173 -9154.2402585167 8.53E-03
81 Broy./Diag. 0.10E+00 215.5 0.02555840 -9154.2349840605 5.27E-03
82 Broy./Diag. 0.10E+00 215.5 0.03190513 -9154.2410908094 -6.11E-03
83 Broy./Diag. 0.10E+00 215.7 0.02304516 -9154.2543646585 -1.33E-02
84 Broy./Diag. 0.10E+00 215.7 0.02854117 -9154.3149756434 -6.06E-02
85 Broy./Diag. 0.10E+00 215.8 0.02135842 -9154.2800469923 3.49E-02
86 Broy./Diag. 0.10E+00 215.8 0.01523203 -9154.2734351988 6.61E-03
87 Broy./Diag. 0.10E+00 215.7 0.02301344 -9154.3062447493 -3.28E-02
88 Broy./Diag. 0.10E+00 215.9 0.02272055 -9154.3489961329 -4.28E-02
89 Broy./Diag. 0.10E+00 215.5 0.02270753 -9154.3143131074 3.47E-02
90 Broy./Diag. 0.10E+00 215.6 0.01633088 -9154.3203026339 -5.99E-03
91 Broy./Diag. 0.10E+00 216.2 0.01542974 -9154.3426184583 -2.23E-02
92 Broy./Diag. 0.10E+00 216.0 0.02248447 -9154.3472939060 -4.68E-03
93 Broy./Diag. 0.10E+00 215.9 0.02205118 -9154.3514470011 -4.15E-03
94 Broy./Diag. 0.10E+00 215.9 0.01600019 -9154.3776454853 -2.62E-02
95 Broy./Diag. 0.10E+00 215.8 0.01369999 -9154.3645131426 1.31E-02
96 Broy./Diag. 0.10E+00 215.8 0.01199846 -9154.3739445329 -9.43E-03
97 Broy./Diag. 0.10E+00 215.9 0.01147755 -9154.3926158711 -1.87E-02
98 Broy./Diag. 0.10E+00 216.0 0.01231543 -9154.4006841595 -8.07E-03
99 Broy./Diag. 0.10E+00 215.9 0.01306835 -9154.3811987413 1.95E-02
100 Broy./Diag. 0.10E+00 215.8 0.01029453 -9154.4032552172 -2.21E-02
101 Broy./Diag. 0.10E+00 215.7 0.01287185 -9154.4068568038 -3.60E-03
102 Broy./Diag. 0.10E+00 215.8 0.01251150 -9154.3939700504 1.29E-02
103 Broy./Diag. 0.10E+00 215.8 0.01513005 -9154.3993086176 -5.34E-03
104 Broy./Diag. 0.10E+00 215.9 0.00884068 -9154.4144264077 -1.51E-02
105 Broy./Diag. 0.10E+00 215.8 0.00829521 -9154.4058320108 8.59E-03
106 Broy./Diag. 0.10E+00 215.8 0.00703438 -9154.4022454742 3.59E-03
107 Broy./Diag. 0.10E+00 215.8 0.00592442 -9154.4167963761 -1.46E-02
108 Broy./Diag. 0.10E+00 215.9 0.00888145 -9154.4216834265 -4.89E-03
109 Broy./Diag. 0.10E+00 216.0 0.01077841 -9154.4061221220 1.56E-02
110 Broy./Diag. 0.10E+00 215.8 0.00889178 -9154.4237648713 -1.76E-02
111 Broy./Diag. 0.10E+00 215.8 0.01003999 -9154.4253678836 -1.60E-03
112 Broy./Diag. 0.10E+00 216.1 0.00863110 -9154.4145619273 1.08E-02
113 Broy./Diag. 0.10E+00 215.9 0.01016091 -9154.4249332652 -1.04E-02
114 Broy./Diag. 0.10E+00 215.7 0.00589421 -9154.4359865718 -1.11E-02
115 Broy./Diag. 0.10E+00 215.9 0.00572004 -9154.4274850079 8.50E-03
116 Broy./Diag. 0.10E+00 216.1 0.00485434 -9154.4249377088 2.55E-03
117 Broy./Diag. 0.10E+00 215.9 0.00397125 -9154.4371931325 -1.23E-02
118 Broy./Diag. 0.10E+00 215.5 0.00692651 -9154.4422885608 -5.10E-03
119 Broy./Diag. 0.10E+00 215.8 0.00698008 -9154.4301851150 1.21E-02
120 Broy./Diag. 0.10E+00 215.7 0.00695469 -9154.4407260077 -1.05E-02
121 Broy./Diag. 0.10E+00 215.5 0.00748219 -9154.4437138106 -2.99E-03
122 Broy./Diag. 0.10E+00 215.6 0.00699973 -9154.4405598980 3.15E-03
123 Broy./Diag. 0.10E+00 215.9 0.00775219 -9154.4500146694 -9.45E-03
124 Broy./Diag. 0.10E+00 215.9 0.00607709 -9154.4547934950 -4.78E-03
125 Broy./Diag. 0.10E+00 215.9 0.00475588 -9154.4458511447 8.94E-03
126 Broy./Diag. 0.10E+00 215.8 0.00351163 -9154.4501735371 -4.32E-03
127 Broy./Diag. 0.10E+00 215.7 0.00395203 -9154.4645362842 -1.44E-02
128 Broy./Diag. 0.10E+00 215.7 0.00511721 -9154.4633624000 1.17E-03
129 Broy./Diag. 0.10E+00 215.8 0.00473967 -9154.4558571466 7.51E-03
130 Broy./Diag. 0.10E+00 216.0 0.00601557 -9154.4646557753 -8.80E-03
131 Broy./Diag. 0.10E+00 215.9 0.00481191 -9154.4697890774 -5.13E-03
132 Broy./Diag. 0.10E+00 216.1 0.00649962 -9154.4710042852 -1.22E-03
133 Broy./Diag. 0.10E+00 215.7 0.00601151 -9154.4777609051 -6.76E-03
134 Broy./Diag. 0.10E+00 215.8 0.00588918 -9154.4766022769 1.16E-03
135 Broy./Diag. 0.10E+00 215.8 0.00366228 -9154.4720362356 4.57E-03
136 Broy./Diag. 0.10E+00 215.9 0.00345241 -9154.4835510848 -1.15E-02
137 Broy./Diag. 0.10E+00 215.8 0.00371659 -9154.4954102815 -1.19E-02
138 Broy./Diag. 0.10E+00 215.9 0.00344890 -9154.4855746748 9.84E-03
139 Broy./Diag. 0.10E+00 215.7 0.00427823 -9154.4811692311 4.41E-03
140 Broy./Diag. 0.10E+00 215.8 0.00529168 -9154.4927675935 -1.16E-02
141 Broy./Diag. 0.10E+00 216.9 0.00397184 -9154.4980602511 -5.29E-03
142 Broy./Diag. 0.10E+00 216.8 0.00590975 -9154.4948924433 3.17E-03
143 Broy./Diag. 0.10E+00 216.7 0.00449772 -9154.4973551175 -2.46E-03
144 Broy./Diag. 0.10E+00 216.2 0.00521955 -9154.4968239288 5.31E-04
145 Broy./Diag. 0.10E+00 215.9 0.00336301 -9154.4966735309 1.50E-04
146 Broy./Diag. 0.10E+00 216.0 0.00350869 -9154.5078675972 -1.12E-02
147 Broy./Diag. 0.10E+00 217.6 0.00351441 -9154.5125328515 -4.67E-03
148 Broy./Diag. 0.10E+00 216.7 0.00255115 -9154.4985844979 1.39E-02
149 Broy./Diag. 0.10E+00 216.6 0.00398981 -9154.5016825122 -3.10E-03
150 Broy./Diag. 0.10E+00 216.6 0.00417086 -9154.5123666138 -1.07E-02
151 Broy./Diag. 0.10E+00 216.7 0.00336919 -9154.5116456341 7.21E-04
152 Broy./Diag. 0.10E+00 216.4 0.00471030 -9154.5050852295 6.56E-03
153 Broy./Diag. 0.10E+00 216.6 0.00401009 -9154.5075478972 -2.46E-03
154 Broy./Diag. 0.10E+00 217.8 0.00456372 -9154.5090128090 -1.46E-03
155 Broy./Diag. 0.10E+00 216.5 0.00290928 -9154.5093364834 -3.24E-04
156 Broy./Diag. 0.10E+00 216.6 0.00261180 -9154.5152189084 -5.88E-03
157 Broy./Diag. 0.10E+00 215.5 0.00281800 -9154.5134366793 1.78E-03
158 Broy./Diag. 0.10E+00 215.6 0.00216780 -9154.5042944364 9.14E-03
159 Broy./Diag. 0.10E+00 217.4 0.00302343 -9154.5102583408 -5.96E-03
160 Broy./Diag. 0.10E+00 215.9 0.00296748 -9154.5169923037 -6.73E-03
161 Broy./Diag. 0.10E+00 215.6 0.00303107 -9154.5119118263 5.08E-03
162 Broy./Diag. 0.10E+00 215.6 0.00354989 -9154.5059374635 5.97E-03
163 Broy./Diag. 0.10E+00 218.3 0.00333436 -9154.5097176506 -3.78E-03
164 Broy./Diag. 0.10E+00 216.0 0.00334990 -9154.5114998126 -1.78E-03
165 Broy./Diag. 0.10E+00 215.8 0.00270010 -9154.5106251499 8.75E-04
166 Broy./Diag. 0.10E+00 215.8 0.00203097 -9154.5124146455 -1.79E-03
167 Broy./Diag. 0.10E+00 215.9 0.00226201 -9154.5093186819 3.10E-03
168 Broy./Diag. 0.10E+00 215.8 0.00154038 -9154.5041930820 5.13E-03
169 Broy./Diag. 0.10E+00 215.8 0.00208515 -9154.5104559544 -6.26E-03
170 Broy./Diag. 0.10E+00 223.3 0.00229762 -9154.5126771148 -2.22E-03
171 Broy./Diag. 0.10E+00 221.0 0.00263240 -9154.5067078268 5.97E-03
172 Broy./Diag. 0.10E+00 222.9 0.00254707 -9154.5033712620 3.34E-03
173 Broy./Diag. 0.10E+00 221.7 0.00265326 -9154.5074795202 -4.11E-03
174 Broy./Diag. 0.10E+00 222.0 0.00221892 -9154.5078496725 -3.70E-04
175 Broy./Diag. 0.10E+00 219.1 0.00241543 -9154.5058303812 2.02E-03
176 Broy./Diag. 0.10E+00 221.4 0.00173772 -9154.5065130299 -6.83E-04
177 Broy./Diag. 0.10E+00 221.7 0.00160145 -9154.5037363007 2.78E-03
178 Broy./Diag. 0.10E+00 219.9 0.00156139 -9154.5014286879 2.31E-03
179 Broy./Diag. 0.10E+00 219.9 0.00158419 -9154.5063445020 -4.92E-03
180 Broy./Diag. 0.10E+00 220.2 0.00202622 -9154.5054875926 8.57E-04
181 Broy./Diag. 0.10E+00 218.4 0.00213401 -9154.5001287047 5.36E-03
182 Broy./Diag. 0.10E+00 219.4 0.00185547 -9154.4993958096 7.33E-04
183 Broy./Diag. 0.10E+00 219.6 0.00231507 -9154.5027305271 -3.33E-03
184 Broy./Diag. 0.10E+00 219.6 0.00177498 -9154.5016777630 1.05E-03
185 Broy./Diag. 0.10E+00 218.8 0.00238413 -9154.4992491925 2.43E-03
186 Broy./Diag. 0.10E+00 219.9 0.00157518 -9154.4995232799 -2.74E-04
187 Broy./Diag. 0.10E+00 219.3 0.00136003 -9154.4972738556 2.25E-03
188 Broy./Diag. 0.10E+00 218.6 0.00157081 -9154.4961318379 1.14E-03
189 Broy./Diag. 0.10E+00 218.8 0.00149863 -9154.4997500498 -3.62E-03
190 Broy./Diag. 0.10E+00 220.0 0.00184613 -9154.4968425121 2.91E-03
191 Broy./Diag. 0.10E+00 219.1 0.00185948 -9154.4926394833 4.20E-03
192 Broy./Diag. 0.10E+00 221.7 0.00170742 -9154.4936373174 -9.98E-04
193 Broy./Diag. 0.10E+00 220.3 0.00225128 -9154.4963236625 -2.69E-03
194 Broy./Diag. 0.10E+00 221.2 0.00178155 -9154.4937317592 2.59E-03
195 Broy./Diag. 0.10E+00 218.1 0.00232842 -9154.4912535873 2.48E-03
196 Broy./Diag. 0.10E+00 219.6 0.00145437 -9154.4915435442 -2.90E-04
197 Broy./Diag. 0.10E+00 219.0 0.00138132 -9154.4899878690 1.56E-03
198 Broy./Diag. 0.10E+00 219.2 0.00148528 -9154.4892131752 7.75E-04
199 Broy./Diag. 0.10E+00 222.2 0.00124484 -9154.4914651837 -2.25E-03
200 Broy./Diag. 0.10E+00 220.1 0.00160189 -9154.4877593357 3.71E-03
201 Broy./Diag. 0.10E+00 220.4 0.00171464 -9154.4848921865 2.87E-03
202 Broy./Diag. 0.10E+00 218.4 0.00172567 -9154.4870330503 -2.14E-03
203 Broy./Diag. 0.10E+00 220.5 0.00207774 -9154.4883782054 -1.35E-03
204 Broy./Diag. 0.10E+00 219.4 0.00172189 -9154.4850912264 3.29E-03
205 Broy./Diag. 0.10E+00 219.2 0.00197753 -9154.4834335746 1.66E-03
206 Broy./Diag. 0.10E+00 221.5 0.00155179 -9154.4840412369 -6.08E-04
207 Broy./Diag. 0.10E+00 219.5 0.00126713 -9154.4829645752 1.08E-03
208 Broy./Diag. 0.10E+00 218.8 0.00129954 -9154.4822801993 6.84E-04
209 Broy./Diag. 0.10E+00 219.7 0.00091766 -9154.4833242300 -1.04E-03
210 Broy./Diag. 0.10E+00 219.3 0.00117955 -9154.4801409013 3.18E-03
211 Broy./Diag. 0.10E+00 219.3 0.00135955 -9154.4787182083 1.42E-03
212 Broy./Diag. 0.10E+00 220.1 0.00149883 -9154.4811285393 -2.41E-03
213 Broy./Diag. 0.10E+00 218.9 0.00162178 -9154.4810771982 5.13E-05
214 Broy./Diag. 0.10E+00 219.4 0.00148460 -9154.4784676232 2.61E-03
215 Broy./Diag. 0.10E+00 220.0 0.00144611 -9154.4780178956 4.50E-04
216 Broy./Diag. 0.10E+00 220.0 0.00140193 -9154.4787844731 -7.67E-04
217 Broy./Diag. 0.10E+00 218.8 0.00097847 -9154.4779921868 7.92E-04
218 Broy./Diag. 0.10E+00 220.6 0.00096491 -9154.4776291500 3.63E-04
219 Broy./Diag. 0.10E+00 220.2 0.00089291 -9154.4781523979 -5.23E-04
220 Broy./Diag. 0.10E+00 220.7 0.00091713 -9154.4760605900 2.09E-03
221 Broy./Diag. 0.10E+00 219.7 0.00104238 -9154.4758310714 2.30E-04
222 Broy./Diag. 0.10E+00 220.3 0.00115865 -9154.4777446349 -1.91E-03
223 Broy./Diag. 0.10E+00 220.2 0.00111986 -9154.4770253089 7.19E-04
224 Broy./Diag. 0.10E+00 219.2 0.00121781 -9154.4754181788 1.61E-03
225 Broy./Diag. 0.10E+00 223.6 0.00101032 -9154.4758395792 -4.21E-04
226 Broy./Diag. 0.10E+00 220.2 0.00118749 -9154.4765476733 -7.08E-04
227 Broy./Diag. 0.10E+00 221.0 0.00075222 -9154.4759565060 5.91E-04
228 Broy./Diag. 0.10E+00 222.7 0.00064807 -9154.4758263895 1.30E-04
229 Broy./Diag. 0.10E+00 220.7 0.00083259 -9154.4761733893 -3.47E-04
230 Broy./Diag. 0.10E+00 219.1 0.00068608 -9154.4750196243 1.15E-03
231 Broy./Diag. 0.10E+00 218.9 0.00081597 -9154.4754272089 -4.08E-04
232 Broy./Diag. 0.10E+00 219.9 0.00092076 -9154.4767128850 -1.29E-03
233 Broy./Diag. 0.10E+00 222.1 0.00090268 -9154.4757896458 9.23E-04
234 Broy./Diag. 0.10E+00 220.1 0.00107494 -9154.4749944653 7.95E-04
235 Broy./Diag. 0.10E+00 219.5 0.00080011 -9154.4758050929 -8.11E-04
236 Broy./Diag. 0.10E+00 220.0 0.00104982 -9154.4764023303 -5.97E-04
237 Broy./Diag. 0.10E+00 226.1 0.00063219 -9154.4759422149 4.60E-04
238 Broy./Diag. 0.10E+00 223.0 0.00065714 -9154.4758739264 6.83E-05
239 Broy./Diag. 0.10E+00 223.9 0.00078540 -9154.4762534381 -3.80E-04
240 Broy./Diag. 0.10E+00 220.3 0.00056675 -9154.4757839663 4.69E-04
241 Broy./Diag. 0.10E+00 220.6 0.00066464 -9154.4764551866 -6.71E-04
242 Broy./Diag. 0.10E+00 218.7 0.00079221 -9154.4772389603 -7.84E-04
243 Broy./Diag. 0.10E+00 218.7 0.00093584 -9154.4763052783 9.34E-04
244 Broy./Diag. 0.10E+00 218.9 0.00103760 -9154.4762335688 7.17E-05
245 Broy./Diag. 0.10E+00 218.8 0.00084196 -9154.4772187307 -9.85E-04
246 Broy./Diag. 0.10E+00 223.9 0.00099837 -9154.4776329014 -4.14E-04
247 Broy./Diag. 0.10E+00 221.4 0.00065582 -9154.4771818030 4.51E-04
248 Broy./Diag. 0.10E+00 778.5 0.00070096 -9154.4772414177 -5.96E-05
249 Broy./Diag. 0.10E+00 222.7 0.00076345 -9154.4778763289 -6.35E-04
250 Broy./Diag. 0.10E+00 225.6 0.00056734 -9154.4778450572 3.13E-05
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2591.9999525647 0.0000474353
Core density on regular grids: 2591.9999999277 -0.0000000723
Total charge density on r-space grids: 0.0000473630
Total charge density g-space grids: 0.0000473630
Overlap energy of the core charge distribution: 0.02334999926489
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5956.58955117158530
Hartree energy: 8202.44285000692253
Exchange-correlation energy: -1608.21120657191091
Dispersion energy: -1.96607984334513
Electronic entropic energy: -0.01506966759144
Fermi energy: -0.02188399344966
Total energy: -9154.47784505721575
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.228126 -1.228126
2 Ca 1 9.954237 0.045763
3 Ca 1 10.152835 -0.152835
4 Ca 1 9.671703 0.328297
5 Ca 1 9.950346 0.049654
6 Ca 1 9.822362 0.177638
7 Ca 1 10.152841 -0.152841
8 Ca 1 9.671703 0.328297
9 Ca 1 9.373434 0.626566
10 Ca 1 9.410773 0.589227
11 Ca 1 9.418686 0.581314
12 Ca 1 9.893667 0.106333
13 Ca 1 9.950348 0.049652
14 Ca 1 9.822362 0.177638
15 Ca 1 9.418688 0.581312
16 Ca 1 9.893666 0.106334
17 Ca 1 9.373543 0.626457
18 Ca 1 10.360728 -0.360728
19 F 2 6.478750 0.521250
20 F 2 6.789263 0.210737
21 F 2 6.789263 0.210737
22 F 2 7.616350 -0.616350
23 F 2 6.786290 0.213710
24 F 2 6.782944 0.217056
25 F 2 7.617867 -0.617867
26 F 2 7.618347 -0.618347
27 F 2 6.804093 0.195907
28 F 2 6.600024 0.399976
29 F 2 7.583522 -0.583522
30 F 2 6.822502 0.177498
31 F 2 6.786290 0.213710
32 F 2 7.617867 -0.617867
33 F 2 6.782943 0.217057
34 F 2 7.618347 -0.618347
35 F 2 7.624289 -0.624289
36 F 2 7.626006 -0.626006
37 F 2 7.626006 -0.626006
38 F 2 7.626532 -0.626532
39 F 2 7.588607 -0.588607
40 F 2 6.826191 0.173809
41 F 2 7.586181 -0.586181
42 F 2 6.832072 0.167928
43 F 2 6.804093 0.195907
44 F 2 7.583522 -0.583522
45 F 2 6.600025 0.399975
46 F 2 6.822503 0.177497
47 F 2 7.588607 -0.588607
48 F 2 7.586181 -0.586181
49 F 2 6.826192 0.173808
50 F 2 6.832072 0.167928
51 F 2 7.533626 -0.533626
52 F 2 6.670332 0.329668
53 F 2 6.670333 0.329667
54 F 2 6.303123 0.696877
55 Ca 1 10.927943 -0.927943
56 Ca 1 10.927940 -0.927940
57 Ca 1 10.584812 -0.584812
58 Ca 1 9.456487 0.543513
59 Ca 1 11.127522 -1.127522
60 Ca 1 9.480294 0.519706
61 Ca 1 9.456485 0.543515
62 Ca 1 10.584810 -0.584810
63 Ca 1 8.706709 1.293291
64 Ca 1 8.706709 1.293291
65 Ca 1 9.815815 0.184185
66 Ca 1 8.748224 1.251776
67 Ca 1 9.480291 0.519709
68 Ca 1 11.127521 -1.127521
69 Ca 1 8.748222 1.251778
70 Ca 1 9.815818 0.184182
71 Ca 1 9.814288 0.185712
72 Ca 1 9.814291 0.185709
73 F 2 6.429637 0.570363
74 F 2 6.791564 0.208436
75 F 2 6.791564 0.208436
76 F 2 7.621218 -0.621218
77 F 2 6.786653 0.213347
78 F 2 6.792659 0.207341
79 F 2 7.628612 -0.628612
80 F 2 7.626931 -0.626931
81 F 2 6.744687 0.255313
82 F 2 6.563976 0.436024
83 F 2 7.581288 -0.581288
84 F 2 6.812367 0.187633
85 F 2 6.786653 0.213347
86 F 2 7.628612 -0.628612
87 F 2 6.792660 0.207340
88 F 2 7.626931 -0.626931
89 F 2 7.640189 -0.640189
90 F 2 7.638568 -0.638568
91 F 2 7.638568 -0.638568
92 F 2 7.622579 -0.622579
93 F 2 7.594968 -0.594968
94 F 2 6.832260 0.167740
95 F 2 7.597566 -0.597566
96 F 2 6.813189 0.186811
97 F 2 6.744686 0.255314
98 F 2 7.581289 -0.581289
99 F 2 6.563974 0.436026
100 F 2 6.812366 0.187634
101 F 2 7.594968 -0.594968
102 F 2 7.597566 -0.597566
103 F 2 6.832260 0.167740
104 F 2 6.813189 0.186811
105 F 2 7.514689 -0.514689
106 F 2 6.747238 0.252762
107 F 2 6.747234 0.252766
108 F 2 6.470844 0.529156
109 Ca 1 10.260695 -0.260695
110 Ca 1 9.186632 0.813368
111 Ca 1 9.328253 0.671747
112 Ca 1 8.973636 1.026364
113 Ca 1 9.404047 0.595953
114 Ca 1 9.567429 0.432571
115 Ca 1 9.328248 0.671752
116 Ca 1 8.973634 1.026366
117 Ca 1 8.771964 1.228036
118 Ca 1 8.728952 1.271048
119 Ca 1 8.766791 1.233209
120 Ca 1 9.339912 0.660088
121 Ca 1 9.404044 0.595956
122 Ca 1 9.567430 0.432570
123 Ca 1 8.766790 1.233210
124 Ca 1 9.339911 0.660089
125 Ca 1 8.966469 1.033531
126 Ca 1 9.574559 0.425441
127 F 2 7.252654 -0.252654
128 F 2 7.471805 -0.471805
129 F 2 7.471815 -0.471815
130 F 2 7.562658 -0.562658
131 F 2 7.490405 -0.490405
132 F 2 7.504692 -0.504692
133 F 2 7.600686 -0.600686
134 F 2 7.589339 -0.589339
135 F 2 7.511937 -0.511937
136 F 2 7.408863 -0.408863
137 F 2 7.573419 -0.573419
138 F 2 7.451071 -0.451071
139 F 2 7.490407 -0.490407
140 F 2 7.600685 -0.600685
141 F 2 7.504695 -0.504695
142 F 2 7.589339 -0.589339
143 F 2 7.618888 -0.618888
144 F 2 7.616778 -0.616778
145 F 2 7.616779 -0.616779
146 F 2 7.614082 -0.614082
147 F 2 7.599793 -0.599793
148 F 2 7.434682 -0.434682
149 F 2 7.586544 -0.586544
150 F 2 7.452072 -0.452072
151 F 2 7.511938 -0.511938
152 F 2 7.573419 -0.573419
153 F 2 7.408863 -0.408863
154 F 2 7.451065 -0.451065
155 F 2 7.599793 -0.599793
156 F 2 7.586544 -0.586544
157 F 2 7.434683 -0.434683
158 F 2 7.452073 -0.452073
159 F 2 7.491791 -0.491791
160 F 2 7.417353 -0.417353
161 F 2 7.417353 -0.417353
162 F 2 7.391739 -0.391739
163 Ca 1 8.916757 1.083243
164 Ca 1 8.916747 1.083253
165 Ca 1 9.079839 0.920161
166 Ca 1 8.895733 1.104267
167 Ca 1 9.689429 0.310571
168 Ca 1 9.008191 0.991809
169 Ca 1 8.895718 1.104282
170 Ca 1 9.079827 0.920173
171 Ca 1 8.778716 1.221284
172 Ca 1 8.778717 1.221283
173 Ca 1 9.044876 0.955124
174 Ca 1 8.758940 1.241060
175 Ca 1 9.008187 0.991813
176 Ca 1 9.689424 0.310576
177 Ca 1 8.758940 1.241060
178 Ca 1 9.044885 0.955115
179 Ca 1 9.165718 0.834282
180 Ca 1 9.165713 0.834287
181 F 2 7.254510 -0.254510
182 F 2 7.366817 -0.366817
183 F 2 7.366623 -0.366623
184 F 2 7.589662 -0.589662
185 F 2 7.327841 -0.327841
186 F 2 7.433768 -0.433768
187 F 2 7.603357 -0.603357
188 F 2 7.607224 -0.607224
189 F 2 7.440559 -0.440559
190 F 2 7.395689 -0.395689
191 F 2 7.577162 -0.577162
192 F 2 7.415136 -0.415136
193 F 2 7.327755 -0.327755
194 F 2 7.603353 -0.603353
195 F 2 7.433767 -0.433767
196 F 2 7.607224 -0.607224
197 F 2 7.619424 -0.619424
198 F 2 7.612944 -0.612944
199 F 2 7.612944 -0.612944
200 F 2 7.608241 -0.608241
201 F 2 7.602834 -0.602834
202 F 2 7.363947 -0.363947
203 F 2 7.604626 -0.604626
204 F 2 7.423325 -0.423325
205 F 2 7.440560 -0.440560
206 F 2 7.577161 -0.577161
207 F 2 7.395692 -0.395692
208 F 2 7.415217 -0.415217
209 F 2 7.602833 -0.602833
210 F 2 7.604626 -0.604626
211 F 2 7.363983 -0.363983
212 F 2 7.423329 -0.423329
213 F 2 7.526911 -0.526911
214 F 2 7.417480 -0.417480
215 F 2 7.417481 -0.417481
216 F 2 7.352688 -0.352688
217 Ca 1 9.220272 0.779728
218 Ca 1 8.769600 1.230400
219 Ca 1 9.040979 0.959021
220 Ca 1 8.796337 1.203663
221 Ca 1 9.058031 0.941969
222 Ca 1 9.171206 0.828794
223 Ca 1 9.040987 0.959013
224 Ca 1 8.796334 1.203666
225 Ca 1 8.788175 1.211825
226 Ca 1 8.789808 1.210192
227 Ca 1 8.774564 1.225436
228 Ca 1 9.042678 0.957322
229 Ca 1 9.058030 0.941970
230 Ca 1 9.171207 0.828793
231 Ca 1 8.774570 1.225430
232 Ca 1 9.042666 0.957334
233 Ca 1 8.856656 1.143344
234 Ca 1 9.611497 0.388503
235 F 2 7.130972 -0.130972
236 F 2 7.257135 -0.257135
237 F 2 7.256956 -0.256956
238 F 2 7.551250 -0.551250
239 F 2 7.319714 -0.319714
240 F 2 7.180325 -0.180325
241 F 2 7.589518 -0.589518
242 F 2 7.592893 -0.592893
243 F 2 7.476501 -0.476501
244 F 2 7.403343 -0.403343
245 F 2 7.594677 -0.594677
246 F 2 7.368395 -0.368395
247 F 2 7.319412 -0.319412
248 F 2 7.589496 -0.589496
249 F 2 7.180736 -0.180736
250 F 2 7.592905 -0.592905
251 F 2 7.599117 -0.599117
252 F 2 7.604230 -0.604230
253 F 2 7.604231 -0.604231
254 F 2 7.587443 -0.587443
255 F 2 7.579405 -0.579405
256 F 2 7.389989 -0.389989
257 F 2 7.583476 -0.583476
258 F 2 7.260542 -0.260542
259 F 2 7.476510 -0.476510
260 F 2 7.594678 -0.594678
261 F 2 7.403342 -0.403342
262 F 2 7.368498 -0.368498
263 F 2 7.579409 -0.579409
264 F 2 7.583472 -0.583472
265 F 2 7.390156 -0.390156
266 F 2 7.260257 -0.260257
267 F 2 7.577964 -0.577964
268 F 2 7.492413 -0.492413
269 F 2 7.492413 -0.492413
270 F 2 7.438225 -0.438225
271 Ca 1 8.995687 1.004313
272 Ca 1 8.995690 1.004310
273 Ca 1 8.961197 1.038803
274 Ca 1 8.792758 1.207242
275 Ca 1 9.071349 0.928651
276 Ca 1 8.832798 1.167202
277 Ca 1 8.792762 1.207238
278 Ca 1 8.961203 1.038797
279 Ca 1 8.816876 1.183124
280 Ca 1 8.816877 1.183123
281 Ca 1 8.875911 1.124089
282 Ca 1 8.839872 1.160128
283 Ca 1 8.832798 1.167202
284 Ca 1 9.071358 0.928642
285 Ca 1 8.839872 1.160128
286 Ca 1 8.875922 1.124078
287 Ca 1 8.893231 1.106769
288 Ca 1 8.893228 1.106772
289 F 2 6.894421 0.105579
290 F 2 7.293403 -0.293403
291 F 2 7.293403 -0.293403
292 F 2 7.503672 -0.503672
293 F 2 7.293246 -0.293246
294 F 2 7.349406 -0.349406
295 F 2 7.460506 -0.460506
296 F 2 7.475002 -0.475002
297 F 2 7.342409 -0.342409
298 F 2 7.142531 -0.142531
299 F 2 7.512243 -0.512243
300 F 2 7.390218 -0.390218
301 F 2 7.293249 -0.293249
302 F 2 7.460509 -0.460509
303 F 2 7.349353 -0.349353
304 F 2 7.475000 -0.475000
305 F 2 7.497346 -0.497346
306 F 2 7.518295 -0.518295
307 F 2 7.518295 -0.518295
308 F 2 7.542893 -0.542893
309 F 2 7.527409 -0.527409
310 F 2 7.284144 -0.284144
311 F 2 7.515593 -0.515593
312 F 2 7.312483 -0.312483
313 F 2 7.342201 -0.342201
314 F 2 7.512226 -0.512226
315 F 2 7.142551 -0.142551
316 F 2 7.390218 -0.390218
317 F 2 7.527411 -0.527411
318 F 2 7.515594 -0.515594
319 F 2 7.284135 -0.284135
320 F 2 7.312611 -0.312611
321 F 2 7.525366 -0.525366
322 F 2 7.309858 -0.309858
323 F 2 7.310166 -0.310166
324 F 2 7.236916 -0.236916
# Total charge 2592.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.324 -1.324
2 Ca 1 10.000 10.827 -0.827
3 Ca 1 10.000 10.680 -0.680
4 Ca 1 10.000 10.569 -0.569
5 Ca 1 10.000 10.471 -0.471
6 Ca 1 10.000 10.538 -0.538
7 Ca 1 10.000 10.680 -0.680
8 Ca 1 10.000 10.569 -0.569
9 Ca 1 10.000 10.323 -0.323
10 Ca 1 10.000 10.334 -0.334
11 Ca 1 10.000 10.346 -0.346
12 Ca 1 10.000 10.537 -0.537
13 Ca 1 10.000 10.471 -0.471
14 Ca 1 10.000 10.538 -0.538
15 Ca 1 10.000 10.346 -0.346
16 Ca 1 10.000 10.537 -0.537
17 Ca 1 10.000 10.296 -0.296
18 Ca 1 10.000 10.992 -0.992
19 F 2 7.000 6.178 0.822
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.374 0.626
25 F 2 7.000 6.646 0.354
26 F 2 7.000 6.647 0.353
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.578 0.422
30 F 2 7.000 6.259 0.741
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.646 0.354
33 F 2 7.000 6.374 0.626
34 F 2 7.000 6.647 0.353
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.646 0.354
39 F 2 7.000 6.577 0.423
40 F 2 7.000 6.256 0.744
41 F 2 7.000 6.579 0.421
42 F 2 7.000 6.259 0.741
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.578 0.422
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.259 0.741
47 F 2 7.000 6.577 0.423
48 F 2 7.000 6.579 0.421
49 F 2 7.000 6.256 0.744
50 F 2 7.000 6.259 0.741
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.806 -1.806
56 Ca 1 10.000 11.806 -1.806
57 Ca 1 10.000 11.341 -1.341
58 Ca 1 10.000 11.127 -1.127
59 Ca 1 10.000 11.946 -1.946
60 Ca 1 10.000 11.090 -1.090
61 Ca 1 10.000 11.127 -1.127
62 Ca 1 10.000 11.341 -1.341
63 Ca 1 10.000 10.703 -0.703
64 Ca 1 10.000 10.703 -0.703
65 Ca 1 10.000 11.072 -1.072
66 Ca 1 10.000 10.673 -0.673
67 Ca 1 10.000 11.090 -1.090
68 Ca 1 10.000 11.946 -1.946
69 Ca 1 10.000 10.673 -0.673
70 Ca 1 10.000 11.072 -1.072
71 Ca 1 10.000 10.922 -0.922
72 Ca 1 10.000 10.922 -0.922
73 F 2 7.000 6.243 0.757
74 F 2 7.000 6.420 0.580
75 F 2 7.000 6.420 0.580
76 F 2 7.000 6.596 0.404
77 F 2 7.000 6.447 0.553
78 F 2 7.000 6.438 0.562
79 F 2 7.000 6.609 0.391
80 F 2 7.000 6.591 0.409
81 F 2 7.000 6.379 0.621
82 F 2 7.000 6.139 0.861
83 F 2 7.000 6.477 0.523
84 F 2 7.000 6.293 0.707
85 F 2 7.000 6.447 0.553
86 F 2 7.000 6.609 0.391
87 F 2 7.000 6.438 0.562
88 F 2 7.000 6.591 0.409
89 F 2 7.000 6.633 0.367
90 F 2 7.000 6.626 0.374
91 F 2 7.000 6.626 0.374
92 F 2 7.000 6.589 0.411
93 F 2 7.000 6.486 0.514
94 F 2 7.000 6.299 0.701
95 F 2 7.000 6.473 0.527
96 F 2 7.000 6.296 0.704
97 F 2 7.000 6.379 0.621
98 F 2 7.000 6.477 0.523
99 F 2 7.000 6.139 0.861
100 F 2 7.000 6.293 0.707
101 F 2 7.000 6.486 0.514
102 F 2 7.000 6.473 0.527
103 F 2 7.000 6.299 0.701
104 F 2 7.000 6.296 0.704
105 F 2 7.000 6.405 0.595
106 F 2 7.000 6.270 0.730
107 F 2 7.000 6.270 0.730
108 F 2 7.000 6.081 0.919
109 Ca 1 10.000 11.118 -1.118
110 Ca 1 10.000 11.345 -1.345
111 Ca 1 10.000 10.882 -0.882
112 Ca 1 10.000 11.035 -1.035
113 Ca 1 10.000 10.843 -0.843
114 Ca 1 10.000 11.263 -1.263
115 Ca 1 10.000 10.882 -0.882
116 Ca 1 10.000 11.035 -1.035
117 Ca 1 10.000 10.777 -0.777
118 Ca 1 10.000 10.688 -0.688
119 Ca 1 10.000 10.685 -0.685
120 Ca 1 10.000 10.891 -0.891
121 Ca 1 10.000 10.843 -0.843
122 Ca 1 10.000 11.263 -1.263
123 Ca 1 10.000 10.685 -0.685
124 Ca 1 10.000 10.891 -0.891
125 Ca 1 10.000 10.743 -0.743
126 Ca 1 10.000 10.720 -0.720
127 F 2 7.000 6.825 0.175
128 F 2 7.000 6.821 0.179
129 F 2 7.000 6.821 0.179
130 F 2 7.000 6.507 0.493
131 F 2 7.000 6.833 0.167
132 F 2 7.000 6.853 0.147
133 F 2 7.000 6.553 0.447
134 F 2 7.000 6.556 0.444
135 F 2 7.000 6.788 0.212
136 F 2 7.000 6.668 0.332
137 F 2 7.000 6.461 0.539
138 F 2 7.000 6.551 0.449
139 F 2 7.000 6.833 0.167
140 F 2 7.000 6.553 0.447
141 F 2 7.000 6.853 0.147
142 F 2 7.000 6.556 0.444
143 F 2 7.000 6.628 0.372
144 F 2 7.000 6.603 0.397
145 F 2 7.000 6.603 0.397
146 F 2 7.000 6.582 0.418
147 F 2 7.000 6.469 0.531
148 F 2 7.000 6.569 0.431
149 F 2 7.000 6.470 0.530
150 F 2 7.000 6.586 0.414
151 F 2 7.000 6.788 0.212
152 F 2 7.000 6.461 0.539
153 F 2 7.000 6.668 0.332
154 F 2 7.000 6.551 0.449
155 F 2 7.000 6.469 0.531
156 F 2 7.000 6.470 0.530
157 F 2 7.000 6.569 0.431
158 F 2 7.000 6.586 0.414
159 F 2 7.000 6.406 0.594
160 F 2 7.000 6.452 0.548
161 F 2 7.000 6.452 0.548
162 F 2 7.000 6.496 0.504
163 Ca 1 10.000 10.567 -0.567
164 Ca 1 10.000 10.567 -0.567
165 Ca 1 10.000 10.791 -0.791
166 Ca 1 10.000 11.222 -1.222
167 Ca 1 10.000 10.661 -0.661
168 Ca 1 10.000 11.201 -1.201
169 Ca 1 10.000 11.222 -1.222
170 Ca 1 10.000 10.791 -0.791
171 Ca 1 10.000 10.794 -0.794
172 Ca 1 10.000 10.794 -0.794
173 Ca 1 10.000 10.804 -0.804
174 Ca 1 10.000 10.750 -0.750
175 Ca 1 10.000 11.201 -1.201
176 Ca 1 10.000 10.661 -0.661
177 Ca 1 10.000 10.750 -0.750
178 Ca 1 10.000 10.804 -0.804
179 Ca 1 10.000 10.717 -0.717
180 Ca 1 10.000 10.717 -0.717
181 F 2 7.000 6.810 0.190
182 F 2 7.000 6.734 0.266
183 F 2 7.000 6.734 0.266
184 F 2 7.000 6.545 0.455
185 F 2 7.000 6.729 0.271
186 F 2 7.000 6.821 0.179
187 F 2 7.000 6.561 0.439
188 F 2 7.000 6.572 0.428
189 F 2 7.000 6.712 0.288
190 F 2 7.000 6.627 0.373
191 F 2 7.000 6.505 0.495
192 F 2 7.000 6.504 0.496
193 F 2 7.000 6.729 0.271
194 F 2 7.000 6.561 0.439
195 F 2 7.000 6.821 0.179
196 F 2 7.000 6.572 0.428
197 F 2 7.000 6.627 0.373
198 F 2 7.000 6.604 0.396
199 F 2 7.000 6.604 0.396
200 F 2 7.000 6.570 0.430
201 F 2 7.000 6.485 0.515
202 F 2 7.000 6.496 0.504
203 F 2 7.000 6.477 0.523
204 F 2 7.000 6.566 0.434
205 F 2 7.000 6.712 0.288
206 F 2 7.000 6.505 0.495
207 F 2 7.000 6.627 0.373
208 F 2 7.000 6.504 0.496
209 F 2 7.000 6.485 0.515
210 F 2 7.000 6.477 0.523
211 F 2 7.000 6.496 0.504
212 F 2 7.000 6.566 0.434
213 F 2 7.000 6.426 0.574
214 F 2 7.000 6.482 0.518
215 F 2 7.000 6.482 0.518
216 F 2 7.000 6.485 0.515
217 Ca 1 10.000 10.692 -0.692
218 Ca 1 10.000 11.295 -1.295
219 Ca 1 10.000 10.805 -0.805
220 Ca 1 10.000 11.065 -1.065
221 Ca 1 10.000 10.736 -0.736
222 Ca 1 10.000 11.100 -1.100
223 Ca 1 10.000 10.805 -0.805
224 Ca 1 10.000 11.065 -1.065
225 Ca 1 10.000 10.843 -0.843
226 Ca 1 10.000 10.757 -0.757
227 Ca 1 10.000 10.758 -0.758
228 Ca 1 10.000 10.817 -0.817
229 Ca 1 10.000 10.736 -0.736
230 Ca 1 10.000 11.100 -1.100
231 Ca 1 10.000 10.758 -0.758
232 Ca 1 10.000 10.817 -0.817
233 Ca 1 10.000 10.766 -0.766
234 Ca 1 10.000 10.373 -0.373
235 F 2 7.000 6.786 0.214
236 F 2 7.000 6.697 0.303
237 F 2 7.000 6.697 0.303
238 F 2 7.000 6.641 0.359
239 F 2 7.000 6.774 0.226
240 F 2 7.000 6.667 0.333
241 F 2 7.000 6.638 0.362
242 F 2 7.000 6.598 0.402
243 F 2 7.000 6.841 0.159
244 F 2 7.000 6.637 0.363
245 F 2 7.000 6.518 0.482
246 F 2 7.000 6.510 0.490
247 F 2 7.000 6.774 0.226
248 F 2 7.000 6.638 0.362
249 F 2 7.000 6.667 0.333
250 F 2 7.000 6.598 0.402
251 F 2 7.000 6.648 0.352
252 F 2 7.000 6.637 0.363
253 F 2 7.000 6.637 0.363
254 F 2 7.000 6.593 0.407
255 F 2 7.000 6.547 0.453
256 F 2 7.000 6.584 0.416
257 F 2 7.000 6.546 0.454
258 F 2 7.000 6.555 0.445
259 F 2 7.000 6.841 0.159
260 F 2 7.000 6.518 0.482
261 F 2 7.000 6.637 0.363
262 F 2 7.000 6.510 0.490
263 F 2 7.000 6.547 0.453
264 F 2 7.000 6.546 0.454
265 F 2 7.000 6.584 0.416
266 F 2 7.000 6.554 0.446
267 F 2 7.000 6.490 0.510
268 F 2 7.000 6.576 0.424
269 F 2 7.000 6.576 0.424
270 F 2 7.000 6.544 0.456
271 Ca 1 10.000 11.120 -1.120
272 Ca 1 10.000 11.120 -1.120
273 Ca 1 10.000 11.185 -1.185
274 Ca 1 10.000 10.991 -0.991
275 Ca 1 10.000 10.862 -0.862
276 Ca 1 10.000 10.989 -0.989
277 Ca 1 10.000 10.991 -0.991
278 Ca 1 10.000 11.185 -1.185
279 Ca 1 10.000 10.902 -0.902
280 Ca 1 10.000 10.902 -0.902
281 Ca 1 10.000 10.885 -0.885
282 Ca 1 10.000 10.894 -0.894
283 Ca 1 10.000 10.989 -0.989
284 Ca 1 10.000 10.862 -0.862
285 Ca 1 10.000 10.894 -0.894
286 Ca 1 10.000 10.885 -0.885
287 Ca 1 10.000 10.722 -0.722
288 Ca 1 10.000 10.722 -0.722
289 F 2 7.000 6.839 0.161
290 F 2 7.000 6.739 0.261
291 F 2 7.000 6.739 0.261
292 F 2 7.000 6.727 0.273
293 F 2 7.000 6.676 0.324
294 F 2 7.000 6.704 0.296
295 F 2 7.000 6.692 0.308
296 F 2 7.000 6.722 0.278
297 F 2 7.000 6.640 0.360
298 F 2 7.000 6.661 0.339
299 F 2 7.000 6.600 0.400
300 F 2 7.000 6.738 0.262
301 F 2 7.000 6.676 0.324
302 F 2 7.000 6.692 0.308
303 F 2 7.000 6.704 0.296
304 F 2 7.000 6.722 0.278
305 F 2 7.000 6.710 0.290
306 F 2 7.000 6.730 0.270
307 F 2 7.000 6.730 0.270
308 F 2 7.000 6.744 0.256
309 F 2 7.000 6.596 0.404
310 F 2 7.000 6.711 0.289
311 F 2 7.000 6.594 0.406
312 F 2 7.000 6.746 0.254
313 F 2 7.000 6.640 0.360
314 F 2 7.000 6.600 0.400
315 F 2 7.000 6.661 0.339
316 F 2 7.000 6.738 0.262
317 F 2 7.000 6.596 0.404
318 F 2 7.000 6.594 0.406
319 F 2 7.000 6.711 0.289
320 F 2 7.000 6.746 0.254
321 F 2 7.000 6.494 0.506
322 F 2 7.000 6.758 0.242
323 F 2 7.000 6.758 0.242
324 F 2 7.000 6.712 0.288
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9154.481808797552731
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -9154.4818087976
Real energy change = -2.4801304629
Predicted change in energy = -2.7690122944
Scaling factor = 0.0871879113
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 55209.184
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.0751993017
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.3072548140
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0554947367
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Step is scaled; Scaling factor = 0.18567
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 221.2 2.09539847 -9155.9457458126 -9.16E+03
2 Broy./Diag. 0.10E+00 221.4 2.10032455 -9285.7518679548 -1.30E+02
3 Broy./Diag. 0.10E+00 220.6 1.10649934 -9100.0866579584 1.86E+02
4 Broy./Diag. 0.10E+00 221.6 0.66965756 -9119.4422650632 -1.94E+01
5 Broy./Diag. 0.10E+00 223.2 1.93539824 -9130.5205737315 -1.11E+01
6 Broy./Diag. 0.10E+00 276.3 1.28321286 -9226.8566051739 -9.63E+01
7 Broy./Diag. 0.10E+00 228.7 1.07792822 -9187.8695858995 3.90E+01
8 Broy./Diag. 0.10E+00 331.6 0.98461282 -9182.6273370085 5.24E+00
9 Broy./Diag. 0.10E+00 405.6 0.94086087 -9179.6477273711 2.98E+00
10 Broy./Diag. 0.10E+00 406.5 0.90035658 -9181.5964686687 -1.95E+00
11 Broy./Diag. 0.10E+00 406.5 1.23747365 -9182.1735975014 -5.77E-01
12 Broy./Diag. 0.10E+00 373.8 1.64462360 -9209.0923808219 -2.69E+01
13 Broy./Diag. 0.10E+00 384.6 1.01416039 -9151.0802995028 5.80E+01
14 Broy./Diag. 0.10E+00 400.0 0.98179055 -9151.0440978567 3.62E-02
15 Broy./Diag. 0.10E+00 398.0 0.99642066 -9160.6786096849 -9.63E+00
16 Broy./Diag. 0.10E+00 377.5 0.99834160 -9164.9288404132 -4.25E+00
17 Broy./Diag. 0.10E+00 363.0 0.69162592 -9167.6392319409 -2.71E+00
18 Broy./Diag. 0.10E+00 384.0 0.77621725 -9163.0831015176 4.56E+00
19 Broy./Diag. 0.10E+00 383.5 0.76384252 -9164.2064852425 -1.12E+00
20 Broy./Diag. 0.10E+00 378.6 0.64081655 -9162.5255348114 1.68E+00
21 Broy./Diag. 0.10E+00 372.4 0.34333646 -9162.3847430163 1.41E-01
22 Broy./Diag. 0.10E+00 387.7 0.52343404 -9160.7196421126 1.67E+00
23 Broy./Diag. 0.10E+00 395.6 0.38103280 -9159.8554979740 8.64E-01
24 Broy./Diag. 0.10E+00 395.7 0.53548542 -9159.1120770170 7.43E-01
25 Broy./Diag. 0.10E+00 394.5 0.23222625 -9159.6492900499 -5.37E-01
26 Broy./Diag. 0.10E+00 395.4 0.57070729 -9159.4585698588 1.91E-01
27 Broy./Diag. 0.10E+00 386.8 0.67318752 -9157.9508736401 1.51E+00
28 Broy./Diag. 0.10E+00 386.3 0.26791346 -9157.4227662797 5.28E-01
29 Broy./Diag. 0.10E+00 389.7 0.21648858 -9158.1555899244 -7.33E-01
30 Broy./Diag. 0.10E+00 384.1 0.22748731 -9157.0663487284 1.09E+00
31 Broy./Diag. 0.10E+00 387.1 0.19005225 -9156.7456832862 3.21E-01
32 Broy./Diag. 0.10E+00 370.7 0.19105222 -9156.5679140741 1.78E-01
33 Broy./Diag. 0.10E+00 380.0 0.18357378 -9156.4593257576 1.09E-01
34 Broy./Diag. 0.10E+00 386.4 0.11533528 -9156.8382553962 -3.79E-01
35 Broy./Diag. 0.10E+00 392.7 0.08636123 -9156.1526700142 6.86E-01
36 Broy./Diag. 0.10E+00 384.7 0.13721336 -9156.2286633229 -7.60E-02
37 Broy./Diag. 0.10E+00 403.6 0.19048520 -9156.3635288239 -1.35E-01
38 Broy./Diag. 0.10E+00 377.6 0.13742559 -9156.3492328728 1.43E-02
39 Broy./Diag. 0.10E+00 392.3 0.06401786 -9156.4370877887 -8.79E-02
40 Broy./Diag. 0.10E+00 396.8 0.08693192 -9156.4756116115 -3.85E-02
41 Broy./Diag. 0.10E+00 404.2 0.09136948 -9156.1655772468 3.10E-01
42 Broy./Diag. 0.10E+00 403.2 0.11917303 -9156.2782713861 -1.13E-01
43 Broy./Diag. 0.10E+00 405.3 0.07677985 -9156.5058072077 -2.28E-01
44 Broy./Diag. 0.10E+00 404.0 0.05054847 -9156.7012944041 -1.95E-01
45 Broy./Diag. 0.10E+00 404.0 0.06403704 -9156.5323926891 1.69E-01
46 Broy./Diag. 0.10E+00 408.7 0.05590196 -9156.4558639125 7.65E-02
47 Broy./Diag. 0.10E+00 404.1 0.12971531 -9156.6467082124 -1.91E-01
48 Broy./Diag. 0.10E+00 404.7 0.13579302 -9156.7302010435 -8.35E-02
49 Broy./Diag. 0.10E+00 323.3 0.04496403 -9156.7630024691 -3.28E-02
50 Broy./Diag. 0.10E+00 228.5 0.03780860 -9156.7516267914 1.14E-02
51 Broy./Diag. 0.10E+00 234.6 0.03619643 -9156.5879195495 1.64E-01
52 Broy./Diag. 0.10E+00 234.8 0.06639844 -9156.6748664456 -8.69E-02
53 Broy./Diag. 0.10E+00 234.7 0.06874580 -9156.8430937633 -1.68E-01
54 Broy./Diag. 0.10E+00 235.4 0.04564805 -9156.8010511122 4.20E-02
55 Broy./Diag. 0.10E+00 233.0 0.04783168 -9156.6226007093 1.78E-01
56 Broy./Diag. 0.10E+00 234.3 0.05537187 -9156.6739059159 -5.13E-02
57 Broy./Diag. 0.10E+00 234.0 0.06019560 -9156.6704638253 3.44E-03
58 Broy./Diag. 0.10E+00 234.9 0.08016490 -9156.6636920561 6.77E-03
59 Broy./Diag. 0.10E+00 229.1 0.04734711 -9156.6845816754 -2.09E-02
60 Broy./Diag. 0.10E+00 229.3 0.03215358 -9156.5266289440 1.58E-01
61 Broy./Diag. 0.10E+00 229.6 0.03499751 -9156.4874051944 3.92E-02
62 Broy./Diag. 0.10E+00 228.4 0.03888817 -9156.5418113019 -5.44E-02
63 Broy./Diag. 0.10E+00 231.9 0.05814519 -9156.4839465390 5.79E-02
64 Broy./Diag. 0.10E+00 232.6 0.04181688 -9156.3708777312 1.13E-01
65 Broy./Diag. 0.10E+00 231.3 0.04176526 -9156.3522535546 1.86E-02
66 Broy./Diag. 0.10E+00 234.2 0.03752284 -9156.3659586059 -1.37E-02
67 Broy./Diag. 0.10E+00 232.4 0.02241730 -9156.2225179181 1.43E-01
68 Broy./Diag. 0.10E+00 232.7 0.06179246 -9156.2791291212 -5.66E-02
69 Broy./Diag. 0.10E+00 235.3 0.08063348 -9156.2150842439 6.40E-02
70 Broy./Diag. 0.10E+00 234.1 0.02749365 -9156.1312310783 8.39E-02
71 Broy./Diag. 0.10E+00 236.4 0.02184709 -9156.1312294380 1.64E-06
72 Broy./Diag. 0.10E+00 236.2 0.02750216 -9156.1002049920 3.10E-02
73 Broy./Diag. 0.10E+00 236.0 0.03334335 -9156.0243702732 7.58E-02
74 Broy./Diag. 0.10E+00 234.7 0.03642171 -9155.9903041923 3.41E-02
75 Broy./Diag. 0.10E+00 230.1 0.02616291 -9156.0405605044 -5.03E-02
76 Broy./Diag. 0.10E+00 231.8 0.02092305 -9156.0322391846 8.32E-03
77 Broy./Diag. 0.10E+00 233.3 0.02030414 -9155.9868837721 4.54E-02
78 Broy./Diag. 0.10E+00 233.1 0.02435135 -9155.9499648401 3.69E-02
79 Broy./Diag. 0.10E+00 233.9 0.02924237 -9155.9632986218 -1.33E-02
80 Broy./Diag. 0.10E+00 235.4 0.01300445 -9156.0069313347 -4.36E-02
81 Broy./Diag. 0.10E+00 233.0 0.01748798 -9155.9946825190 1.22E-02
82 Broy./Diag. 0.10E+00 232.5 0.01616205 -9155.9899530198 4.73E-03
83 Broy./Diag. 0.10E+00 231.3 0.01949964 -9155.9472727475 4.27E-02
84 Broy./Diag. 0.10E+00 230.8 0.02206879 -9155.9798887399 -3.26E-02
85 Broy./Diag. 0.10E+00 231.3 0.01593335 -9156.0416795166 -6.18E-02
86 Broy./Diag. 0.10E+00 232.4 0.01549864 -9156.0196318413 2.20E-02
87 Broy./Diag. 0.10E+00 234.1 0.01376087 -9155.9690429821 5.06E-02
88 Broy./Diag. 0.10E+00 236.7 0.00815228 -9156.0042407391 -3.52E-02
89 Broy./Diag. 0.10E+00 235.0 0.02177476 -9156.0305638461 -2.63E-02
90 Broy./Diag. 0.10E+00 235.4 0.02137943 -9156.0538448127 -2.33E-02
91 Broy./Diag. 0.10E+00 233.9 0.00801321 -9156.0284172813 2.54E-02
92 Broy./Diag. 0.10E+00 229.3 0.01033457 -9156.0384003633 -9.98E-03
93 Broy./Diag. 0.10E+00 235.5 0.00782119 -9156.0018008233 3.66E-02
94 Broy./Diag. 0.10E+00 237.6 0.00770749 -9156.0537022306 -5.19E-02
95 Broy./Diag. 0.10E+00 236.8 0.01321351 -9156.0727517213 -1.90E-02
96 Broy./Diag. 0.10E+00 232.6 0.01017738 -9156.0489796319 2.38E-02
97 Broy./Diag. 0.10E+00 236.5 0.00799074 -9156.0454107972 3.57E-03
98 Broy./Diag. 0.10E+00 235.2 0.00646089 -9156.0554506124 -1.00E-02
99 Broy./Diag. 0.10E+00 229.2 0.01142666 -9156.0907197204 -3.53E-02
100 Broy./Diag. 0.10E+00 234.7 0.01187733 -9156.0827513360 7.97E-03
101 Broy./Diag. 0.10E+00 237.4 0.00437691 -9156.0605687684 2.22E-02
102 Broy./Diag. 0.10E+00 237.4 0.00389466 -9156.0749009197 -1.43E-02
103 Broy./Diag. 0.10E+00 238.6 0.00583507 -9156.0743085944 5.92E-04
104 Broy./Diag. 0.10E+00 237.5 0.00513825 -9156.0988246726 -2.45E-02
105 Broy./Diag. 0.10E+00 235.5 0.00892445 -9156.0900717777 8.75E-03
106 Broy./Diag. 0.10E+00 233.6 0.00733190 -9156.0751837020 1.49E-02
107 Broy./Diag. 0.10E+00 238.3 0.00579337 -9156.0849951758 -9.81E-03
108 Broy./Diag. 0.10E+00 236.4 0.00604791 -9156.0916236391 -6.63E-03
109 Broy./Diag. 0.10E+00 240.0 0.00473140 -9156.0941370077 -2.51E-03
110 Broy./Diag. 0.10E+00 234.9 0.00607123 -9156.0968662447 -2.73E-03
111 Broy./Diag. 0.10E+00 240.7 0.00500201 -9156.0822843903 1.46E-02
112 Broy./Diag. 0.10E+00 237.5 0.00460701 -9156.0915209898 -9.24E-03
113 Broy./Diag. 0.10E+00 237.7 0.00460363 -9156.1031173177 -1.16E-02
114 Broy./Diag. 0.10E+00 238.8 0.00507267 -9156.1169530885 -1.38E-02
115 Broy./Diag. 0.10E+00 234.9 0.00605323 -9156.0963313579 2.06E-02
116 Broy./Diag. 0.10E+00 238.6 0.00814413 -9156.0862244509 1.01E-02
117 Broy./Diag. 0.10E+00 238.6 0.00355123 -9156.1013529524 -1.51E-02
118 Broy./Diag. 0.10E+00 235.5 0.00413610 -9156.1094215218 -8.07E-03
119 Broy./Diag. 0.10E+00 240.2 0.00407275 -9156.1130681419 -3.65E-03
120 Broy./Diag. 0.10E+00 236.6 0.00374551 -9156.1080631295 5.01E-03
121 Broy./Diag. 0.10E+00 234.9 0.00514423 -9156.1009806891 7.08E-03
122 Broy./Diag. 0.10E+00 237.4 0.00257157 -9156.1142084019 -1.32E-02
123 Broy./Diag. 0.10E+00 236.7 0.00269703 -9156.1161928992 -1.98E-03
124 Broy./Diag. 0.10E+00 237.7 0.00326320 -9156.1218797325 -5.69E-03
125 Broy./Diag. 0.10E+00 238.7 0.00357820 -9156.1091613636 1.27E-02
126 Broy./Diag. 0.10E+00 237.7 0.00491420 -9156.1154876174 -6.33E-03
127 Broy./Diag. 0.10E+00 238.9 0.00314432 -9156.1232800010 -7.79E-03
128 Broy./Diag. 0.10E+00 239.7 0.00245732 -9156.1244087729 -1.13E-03
129 Broy./Diag. 0.10E+00 239.6 0.00333236 -9156.1306708234 -6.26E-03
130 Broy./Diag. 0.10E+00 239.8 0.00303143 -9156.1261966374 4.47E-03
131 Broy./Diag. 0.10E+00 235.9 0.00282952 -9156.1210594445 5.14E-03
132 Broy./Diag. 0.10E+00 232.0 0.00319747 -9156.1344896273 -1.34E-02
133 Broy./Diag. 0.10E+00 230.7 0.00184222 -9156.1391098398 -4.62E-03
134 Broy./Diag. 0.10E+00 229.9 0.00319708 -9156.1368150739 2.29E-03
135 Broy./Diag. 0.10E+00 230.3 0.00236145 -9156.1272116498 9.60E-03
136 Broy./Diag. 0.10E+00 232.5 0.00335169 -9156.1367682591 -9.56E-03
137 Broy./Diag. 0.10E+00 233.1 0.00321130 -9156.1454707629 -8.70E-03
138 Broy./Diag. 0.10E+00 233.0 0.00185104 -9156.1452094938 2.61E-04
139 Broy./Diag. 0.10E+00 234.7 0.00265220 -9156.1441435011 1.07E-03
140 Broy./Diag. 0.10E+00 230.4 0.00270910 -9156.1422842254 1.86E-03
141 Broy./Diag. 0.10E+00 237.8 0.00268427 -9156.1460960069 -3.81E-03
142 Broy./Diag. 0.10E+00 238.1 0.00333242 -9156.1566496258 -1.06E-02
143 Broy./Diag. 0.10E+00 235.9 0.00207851 -9156.1513865998 5.26E-03
144 Broy./Diag. 0.10E+00 235.0 0.00261578 -9156.1501747846 1.21E-03
145 Broy./Diag. 0.10E+00 235.8 0.00289756 -9156.1465558758 3.62E-03
146 Broy./Diag. 0.10E+00 237.3 0.00298406 -9156.1568006119 -1.02E-02
147 Broy./Diag. 0.10E+00 236.3 0.00329833 -9156.1604136535 -3.61E-03
148 Broy./Diag. 0.10E+00 234.4 0.00167540 -9156.1543161601 6.10E-03
149 Broy./Diag. 0.10E+00 232.5 0.00237321 -9156.1565992481 -2.28E-03
150 Broy./Diag. 0.10E+00 236.7 0.00252166 -9156.1560882510 5.11E-04
151 Broy./Diag. 0.10E+00 237.6 0.00216708 -9156.1588465342 -2.76E-03
152 Broy./Diag. 0.10E+00 231.5 0.00269876 -9156.1656802682 -6.83E-03
153 Broy./Diag. 0.10E+00 233.6 0.00162161 -9156.1578611440 7.82E-03
154 Broy./Diag. 0.10E+00 232.1 0.00143192 -9156.1563554308 1.51E-03
155 Broy./Diag. 0.10E+00 235.5 0.00273948 -9156.1607142712 -4.36E-03
156 Broy./Diag. 0.10E+00 236.0 0.00232557 -9156.1670753825 -6.36E-03
157 Broy./Diag. 0.10E+00 233.1 0.00255092 -9156.1617242622 5.35E-03
158 Broy./Diag. 0.10E+00 235.8 0.00182629 -9156.1560177817 5.71E-03
159 Broy./Diag. 0.10E+00 237.9 0.00182833 -9156.1613410929 -5.32E-03
160 Broy./Diag. 0.10E+00 236.6 0.00187807 -9156.1625721815 -1.23E-03
161 Broy./Diag. 0.10E+00 230.9 0.00160196 -9156.1623184386 2.54E-04
162 Broy./Diag. 0.10E+00 233.0 0.00156778 -9156.1620548299 2.64E-04
163 Broy./Diag. 0.10E+00 236.8 0.00155202 -9156.1578392003 4.22E-03
164 Broy./Diag. 0.10E+00 233.8 0.00099436 -9156.1608451500 -3.01E-03
165 Broy./Diag. 0.10E+00 234.0 0.00221329 -9156.1639263713 -3.08E-03
166 Broy./Diag. 0.10E+00 235.8 0.00160887 -9156.1654295109 -1.50E-03
167 Broy./Diag. 0.10E+00 236.9 0.00186428 -9156.1575547815 7.87E-03
168 Broy./Diag. 0.10E+00 238.0 0.00174307 -9156.1565862048 9.69E-04
169 Broy./Diag. 0.10E+00 236.9 0.00114568 -9156.1628024929 -6.22E-03
170 Broy./Diag. 0.10E+00 236.8 0.00133431 -9156.1610857560 1.72E-03
171 Broy./Diag. 0.10E+00 235.4 0.00122286 -9156.1594531870 1.63E-03
172 Broy./Diag. 0.10E+00 239.2 0.00098315 -9156.1593800382 7.31E-05
173 Broy./Diag. 0.10E+00 238.5 0.00144516 -9156.1570875021 2.29E-03
174 Broy./Diag. 0.10E+00 238.9 0.00081010 -9156.1605137322 -3.43E-03
175 Broy./Diag. 0.10E+00 235.3 0.00124391 -9156.1616320640 -1.12E-03
176 Broy./Diag. 0.10E+00 236.6 0.00146398 -9156.1592185951 2.41E-03
177 Broy./Diag. 0.10E+00 237.2 0.00140048 -9156.1544809619 4.74E-03
178 Broy./Diag. 0.10E+00 237.6 0.00137251 -9156.1568361158 -2.36E-03
179 Broy./Diag. 0.10E+00 236.2 0.00076935 -9156.1607813093 -3.95E-03
180 Broy./Diag. 0.10E+00 235.1 0.00109595 -9156.1574706942 3.31E-03
181 Broy./Diag. 0.10E+00 233.1 0.00107921 -9156.1553610705 2.11E-03
182 Broy./Diag. 0.10E+00 235.3 0.00094879 -9156.1561837021 -8.23E-04
183 Broy./Diag. 0.10E+00 234.8 0.00099844 -9156.1557682496 4.15E-04
184 Broy./Diag. 0.10E+00 238.3 0.00088475 -9156.1579886009 -2.22E-03
185 Broy./Diag. 0.10E+00 235.9 0.00134487 -9156.1570770818 9.12E-04
186 Broy./Diag. 0.10E+00 237.2 0.00080720 -9156.1535504243 3.53E-03
187 Broy./Diag. 0.10E+00 233.6 0.00104953 -9156.1523383414 1.21E-03
188 Broy./Diag. 0.10E+00 234.5 0.00109291 -9156.1556758234 -3.34E-03
189 Broy./Diag. 0.10E+00 235.3 0.00077964 -9156.1562033115 -5.27E-04
190 Broy./Diag. 0.10E+00 235.2 0.00096906 -9156.1521234018 4.08E-03
191 Broy./Diag. 0.10E+00 233.7 0.00097147 -9156.1513635069 7.60E-04
192 Broy./Diag. 0.10E+00 233.6 0.00094185 -9156.1527262891 -1.36E-03
193 Broy./Diag. 0.10E+00 236.6 0.00072658 -9156.1523165154 4.10E-04
194 Broy./Diag. 0.10E+00 236.6 0.00060202 -9156.1534381445 -1.12E-03
195 Broy./Diag. 0.10E+00 234.1 0.00109861 -9156.1508609553 2.58E-03
196 Broy./Diag. 0.10E+00 235.9 0.00082478 -9156.1480074198 2.85E-03
197 Broy./Diag. 0.10E+00 232.9 0.00080642 -9156.1493129162 -1.31E-03
198 Broy./Diag. 0.10E+00 230.8 0.00104390 -9156.1518616712 -2.55E-03
199 Broy./Diag. 0.10E+00 234.3 0.00092729 -9156.1503000566 1.56E-03
200 Broy./Diag. 0.10E+00 233.4 0.00085797 -9156.1459256643 4.37E-03
201 Broy./Diag. 0.10E+00 234.8 0.00089052 -9156.1471206082 -1.19E-03
202 Broy./Diag. 0.10E+00 237.5 0.00094143 -9156.1488114900 -1.69E-03
203 Broy./Diag. 0.10E+00 239.1 0.00073292 -9156.1473750882 1.44E-03
204 Broy./Diag. 0.10E+00 237.8 0.00062687 -9156.1471477111 2.27E-04
205 Broy./Diag. 0.10E+00 239.0 0.00078126 -9156.1444589172 2.69E-03
206 Broy./Diag. 0.10E+00 238.2 0.00067770 -9156.1436892593 7.70E-04
207 Broy./Diag. 0.10E+00 236.0 0.00072045 -9156.1461691753 -2.48E-03
208 Broy./Diag. 0.10E+00 236.6 0.00090245 -9156.1468454447 -6.76E-04
209 Broy./Diag. 0.10E+00 236.7 0.00089898 -9156.1437850512 3.06E-03
210 Broy./Diag. 0.10E+00 239.1 0.00088496 -9156.1408728630 2.91E-03
211 Broy./Diag. 0.10E+00 236.2 0.00076007 -9156.1433868323 -2.51E-03
212 Broy./Diag. 0.10E+00 234.8 0.00080203 -9156.1446955807 -1.31E-03
213 Broy./Diag. 0.10E+00 233.9 0.00065398 -9156.1423705781 2.33E-03
214 Broy./Diag. 0.10E+00 237.6 0.00052356 -9156.1413918418 9.79E-04
215 Broy./Diag. 0.10E+00 232.9 0.00052536 -9156.1408096464 5.82E-04
216 Broy./Diag. 0.10E+00 231.0 0.00042084 -9156.1411100095 -3.00E-04
217 Broy./Diag. 0.10E+00 231.2 0.00063560 -9156.1429699906 -1.86E-03
218 Broy./Diag. 0.10E+00 233.4 0.00078380 -9156.1418591220 1.11E-03
219 Broy./Diag. 0.10E+00 234.8 0.00075844 -9156.1394126745 2.45E-03
220 Broy./Diag. 0.10E+00 232.9 0.00062961 -9156.1386233741 7.89E-04
221 Broy./Diag. 0.10E+00 236.9 0.00071952 -9156.1412989855 -2.68E-03
222 Broy./Diag. 0.10E+00 235.5 0.00064910 -9156.1415103707 -2.11E-04
223 Broy./Diag. 0.10E+00 236.3 0.00055587 -9156.1390138502 2.50E-03
224 Broy./Diag. 0.10E+00 238.0 0.00037817 -9156.1386741296 3.40E-04
225 Broy./Diag. 0.10E+00 239.5 0.00038281 -9156.1397590544 -1.08E-03
226 Broy./Diag. 0.10E+00 237.4 0.00041857 -9156.1399731691 -2.14E-04
227 Broy./Diag. 0.10E+00 236.6 0.00050892 -9156.1406686516 -6.95E-04
228 Broy./Diag. 0.10E+00 238.3 0.00056451 -9156.1391547655 1.51E-03
229 Broy./Diag. 0.10E+00 240.6 0.00060423 -9156.1382150837 9.40E-04
230 Broy./Diag. 0.10E+00 236.0 0.00043846 -9156.1386521043 -4.37E-04
231 Broy./Diag. 0.10E+00 237.1 0.00062249 -9156.1405597266 -1.91E-03
232 Broy./Diag. 0.10E+00 231.8 0.00053488 -9156.1400104991 5.49E-04
233 Broy./Diag. 0.10E+00 237.7 0.00047864 -9156.1378219479 2.19E-03
234 Broy./Diag. 0.10E+00 233.3 0.00029970 -9156.1384919018 -6.70E-04
235 Broy./Diag. 0.10E+00 232.9 0.00033496 -9156.1401290182 -1.64E-03
236 Broy./Diag. 0.10E+00 232.3 0.00036170 -9156.1395814583 5.48E-04
237 Broy./Diag. 0.10E+00 236.9 0.00038338 -9156.1397900548 -2.09E-04
238 Broy./Diag. 0.10E+00 235.8 0.00044562 -9156.1382702165 1.52E-03
239 Broy./Diag. 0.10E+00 233.3 0.00049798 -9156.1387836323 -5.13E-04
240 Broy./Diag. 0.10E+00 238.2 0.00042334 -9156.1395237549 -7.40E-04
241 Broy./Diag. 0.10E+00 234.7 0.00049301 -9156.1403934283 -8.70E-04
242 Broy./Diag. 0.10E+00 233.1 0.00045975 -9156.1397017150 6.92E-04
243 Broy./Diag. 0.10E+00 238.6 0.00044698 -9156.1381413166 1.56E-03
244 Broy./Diag. 0.10E+00 239.4 0.00029927 -9156.1396540225 -1.51E-03
245 Broy./Diag. 0.10E+00 238.2 0.00031606 -9156.1409623418 -1.31E-03
246 Broy./Diag. 0.10E+00 235.9 0.00038631 -9156.1397232541 1.24E-03
247 Broy./Diag. 0.10E+00 234.7 0.00029641 -9156.1400049396 -2.82E-04
248 Broy./Diag. 0.10E+00 237.8 0.00039112 -9156.1388068159 1.20E-03
249 Broy./Diag. 0.10E+00 237.3 0.00045112 -9156.1402580462 -1.45E-03
250 Broy./Diag. 0.10E+00 240.3 0.00044473 -9156.1407971396 -5.39E-04
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2591.9999718577 0.0000281423
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: 0.0000280699
Total charge density g-space grids: 0.0000280699
Overlap energy of the core charge distribution: 0.02334999902316
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5953.81441913931576
Hartree energy: 8203.36860961491766
Exchange-correlation energy: -1608.02766247447516
Dispersion energy: -1.96223146476092
Electronic entropic energy: -0.01604153041527
Fermi energy: -0.02928257570745
Total energy: -9156.14079713962929
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.229075 -1.229075
2 Ca 1 9.954468 0.045532
3 Ca 1 10.155024 -0.155024
4 Ca 1 9.668722 0.331278
5 Ca 1 9.954165 0.045835
6 Ca 1 9.824234 0.175766
7 Ca 1 10.155031 -0.155031
8 Ca 1 9.668722 0.331278
9 Ca 1 9.369881 0.630119
10 Ca 1 9.406333 0.593667
11 Ca 1 9.416638 0.583362
12 Ca 1 9.891270 0.108730
13 Ca 1 9.954167 0.045833
14 Ca 1 9.824234 0.175766
15 Ca 1 9.416640 0.583360
16 Ca 1 9.891270 0.108730
17 Ca 1 9.373770 0.626230
18 Ca 1 10.359493 -0.359493
19 F 2 6.482367 0.517633
20 F 2 6.788471 0.211529
21 F 2 6.788471 0.211529
22 F 2 7.617225 -0.617225
23 F 2 6.786172 0.213828
24 F 2 6.783113 0.216887
25 F 2 7.618986 -0.618986
26 F 2 7.619366 -0.619366
27 F 2 6.803049 0.196951
28 F 2 6.599684 0.400316
29 F 2 7.582819 -0.582819
30 F 2 6.824360 0.175640
31 F 2 6.786173 0.213827
32 F 2 7.618986 -0.618986
33 F 2 6.783113 0.216887
34 F 2 7.619366 -0.619366
35 F 2 7.624712 -0.624712
36 F 2 7.626353 -0.626353
37 F 2 7.626353 -0.626353
38 F 2 7.626728 -0.626728
39 F 2 7.589456 -0.589456
40 F 2 6.827501 0.172499
41 F 2 7.587316 -0.587316
42 F 2 6.831781 0.168219
43 F 2 6.803049 0.196951
44 F 2 7.582819 -0.582819
45 F 2 6.599684 0.400316
46 F 2 6.824360 0.175640
47 F 2 7.589457 -0.589457
48 F 2 7.587316 -0.587316
49 F 2 6.827501 0.172499
50 F 2 6.831781 0.168219
51 F 2 7.533497 -0.533497
52 F 2 6.671314 0.328686
53 F 2 6.671316 0.328684
54 F 2 6.302040 0.697960
55 Ca 1 10.929328 -0.929328
56 Ca 1 10.929325 -0.929325
57 Ca 1 10.533281 -0.533281
58 Ca 1 9.433759 0.566241
59 Ca 1 11.119576 -1.119576
60 Ca 1 9.478391 0.521609
61 Ca 1 9.433758 0.566242
62 Ca 1 10.533280 -0.533280
63 Ca 1 8.706317 1.293683
64 Ca 1 8.706318 1.293682
65 Ca 1 9.818304 0.181696
66 Ca 1 8.744593 1.255407
67 Ca 1 9.478388 0.521612
68 Ca 1 11.119570 -1.119570
69 Ca 1 8.744590 1.255410
70 Ca 1 9.818305 0.181695
71 Ca 1 9.811983 0.188017
72 Ca 1 9.811987 0.188013
73 F 2 6.430045 0.569955
74 F 2 6.794924 0.205076
75 F 2 6.794924 0.205076
76 F 2 7.625938 -0.625938
77 F 2 6.777451 0.222549
78 F 2 6.792843 0.207157
79 F 2 7.631068 -0.631068
80 F 2 7.627551 -0.627551
81 F 2 6.744516 0.255484
82 F 2 6.560060 0.439940
83 F 2 7.579233 -0.579233
84 F 2 6.809041 0.190959
85 F 2 6.777451 0.222549
86 F 2 7.631068 -0.631068
87 F 2 6.792844 0.207156
88 F 2 7.627551 -0.627551
89 F 2 7.638863 -0.638863
90 F 2 7.638394 -0.638394
91 F 2 7.638394 -0.638394
92 F 2 7.620716 -0.620716
93 F 2 7.593277 -0.593277
94 F 2 6.842660 0.157340
95 F 2 7.597390 -0.597390
96 F 2 6.814447 0.185553
97 F 2 6.744515 0.255485
98 F 2 7.579234 -0.579234
99 F 2 6.560060 0.439940
100 F 2 6.809041 0.190959
101 F 2 7.593277 -0.593277
102 F 2 7.597390 -0.597390
103 F 2 6.842660 0.157340
104 F 2 6.814448 0.185552
105 F 2 7.519913 -0.519913
106 F 2 6.749149 0.250851
107 F 2 6.749143 0.250857
108 F 2 6.474057 0.525943
109 Ca 1 10.181942 -0.181942
110 Ca 1 9.115991 0.884009
111 Ca 1 9.279088 0.720912
112 Ca 1 8.992213 1.007787
113 Ca 1 9.409022 0.590978
114 Ca 1 9.534503 0.465497
115 Ca 1 9.279085 0.720915
116 Ca 1 8.992212 1.007788
117 Ca 1 8.786453 1.213547
118 Ca 1 8.736509 1.263491
119 Ca 1 8.774515 1.225485
120 Ca 1 9.309992 0.690008
121 Ca 1 9.409017 0.590983
122 Ca 1 9.534502 0.465498
123 Ca 1 8.774515 1.225485
124 Ca 1 9.309990 0.690010
125 Ca 1 8.978342 1.021658
126 Ca 1 9.588735 0.411265
127 F 2 7.310512 -0.310512
128 F 2 7.514197 -0.514197
129 F 2 7.514199 -0.514199
130 F 2 7.562888 -0.562888
131 F 2 7.491453 -0.491453
132 F 2 7.540391 -0.540391
133 F 2 7.601862 -0.601862
134 F 2 7.580202 -0.580202
135 F 2 7.502479 -0.502479
136 F 2 7.450205 -0.450205
137 F 2 7.572129 -0.572129
138 F 2 7.461833 -0.461833
139 F 2 7.491454 -0.491454
140 F 2 7.601864 -0.601864
141 F 2 7.540391 -0.540391
142 F 2 7.580201 -0.580201
143 F 2 7.612756 -0.612756
144 F 2 7.610906 -0.610906
145 F 2 7.610907 -0.610907
146 F 2 7.612019 -0.612019
147 F 2 7.599990 -0.599990
148 F 2 7.437451 -0.437451
149 F 2 7.586998 -0.586998
150 F 2 7.447858 -0.447858
151 F 2 7.502479 -0.502479
152 F 2 7.572129 -0.572129
153 F 2 7.450204 -0.450204
154 F 2 7.461831 -0.461831
155 F 2 7.599989 -0.599989
156 F 2 7.586997 -0.586997
157 F 2 7.437449 -0.437449
158 F 2 7.447857 -0.447857
159 F 2 7.484948 -0.484948
160 F 2 7.419747 -0.419747
161 F 2 7.419748 -0.419748
162 F 2 7.415758 -0.415758
163 Ca 1 8.881257 1.118743
164 Ca 1 8.881255 1.118745
165 Ca 1 8.985881 1.014119
166 Ca 1 8.875775 1.124225
167 Ca 1 9.648123 0.351877
168 Ca 1 8.971669 1.028331
169 Ca 1 8.875761 1.124239
170 Ca 1 8.985885 1.014115
171 Ca 1 8.798455 1.201545
172 Ca 1 8.798455 1.201545
173 Ca 1 9.050599 0.949401
174 Ca 1 8.759753 1.240247
175 Ca 1 8.971675 1.028325
176 Ca 1 9.648112 0.351888
177 Ca 1 8.759754 1.240246
178 Ca 1 9.050600 0.949400
179 Ca 1 9.157471 0.842529
180 Ca 1 9.157462 0.842538
181 F 2 7.273986 -0.273986
182 F 2 7.411744 -0.411744
183 F 2 7.411717 -0.411717
184 F 2 7.595166 -0.595166
185 F 2 7.382243 -0.382243
186 F 2 7.484482 -0.484482
187 F 2 7.595229 -0.595229
188 F 2 7.605056 -0.605056
189 F 2 7.459785 -0.459785
190 F 2 7.398912 -0.398912
191 F 2 7.574038 -0.574038
192 F 2 7.441807 -0.441807
193 F 2 7.382314 -0.382314
194 F 2 7.595234 -0.595234
195 F 2 7.484482 -0.484482
196 F 2 7.605057 -0.605057
197 F 2 7.612573 -0.612573
198 F 2 7.604950 -0.604950
199 F 2 7.604950 -0.604950
200 F 2 7.606307 -0.606307
201 F 2 7.601613 -0.601613
202 F 2 7.396201 -0.396201
203 F 2 7.606728 -0.606728
204 F 2 7.441660 -0.441660
205 F 2 7.459786 -0.459786
206 F 2 7.574036 -0.574036
207 F 2 7.398918 -0.398918
208 F 2 7.441815 -0.441815
209 F 2 7.601610 -0.601610
210 F 2 7.606729 -0.606729
211 F 2 7.396168 -0.396168
212 F 2 7.441662 -0.441662
213 F 2 7.521409 -0.521409
214 F 2 7.413653 -0.413653
215 F 2 7.413651 -0.413651
216 F 2 7.380474 -0.380474
217 Ca 1 9.202763 0.797237
218 Ca 1 8.767466 1.232534
219 Ca 1 9.009001 0.990999
220 Ca 1 8.802082 1.197918
221 Ca 1 9.049737 0.950263
222 Ca 1 9.149775 0.850225
223 Ca 1 9.009030 0.990970
224 Ca 1 8.802058 1.197942
225 Ca 1 8.791838 1.208162
226 Ca 1 8.792906 1.207094
227 Ca 1 8.791103 1.208897
228 Ca 1 9.012267 0.987733
229 Ca 1 9.049728 0.950272
230 Ca 1 9.149775 0.850225
231 Ca 1 8.791112 1.208888
232 Ca 1 9.012264 0.987736
233 Ca 1 8.844645 1.155355
234 Ca 1 9.449113 0.550887
235 F 2 7.119404 -0.119404
236 F 2 7.300881 -0.300881
237 F 2 7.301095 -0.301095
238 F 2 7.525210 -0.525210
239 F 2 7.357050 -0.357050
240 F 2 7.253609 -0.253609
241 F 2 7.597103 -0.597103
242 F 2 7.592950 -0.592950
243 F 2 7.494700 -0.494700
244 F 2 7.402868 -0.402868
245 F 2 7.591932 -0.591932
246 F 2 7.410533 -0.410533
247 F 2 7.357094 -0.357094
248 F 2 7.597105 -0.597105
249 F 2 7.254080 -0.254080
250 F 2 7.592957 -0.592957
251 F 2 7.593698 -0.593698
252 F 2 7.603357 -0.603357
253 F 2 7.603358 -0.603358
254 F 2 7.586585 -0.586585
255 F 2 7.576832 -0.576832
256 F 2 7.428779 -0.428779
257 F 2 7.586693 -0.586693
258 F 2 7.328795 -0.328795
259 F 2 7.494708 -0.494708
260 F 2 7.591931 -0.591931
261 F 2 7.402866 -0.402866
262 F 2 7.410440 -0.410440
263 F 2 7.576825 -0.576825
264 F 2 7.586694 -0.586694
265 F 2 7.428760 -0.428760
266 F 2 7.328484 -0.328484
267 F 2 7.578672 -0.578672
268 F 2 7.487969 -0.487969
269 F 2 7.487977 -0.487977
270 F 2 7.462994 -0.462994
271 Ca 1 8.984988 1.015012
272 Ca 1 8.984966 1.015034
273 Ca 1 8.948580 1.051420
274 Ca 1 8.770060 1.229940
275 Ca 1 9.060128 0.939872
276 Ca 1 8.815654 1.184346
277 Ca 1 8.770063 1.229937
278 Ca 1 8.948591 1.051409
279 Ca 1 8.807241 1.192759
280 Ca 1 8.807241 1.192759
281 Ca 1 8.884827 1.115173
282 Ca 1 8.837133 1.162867
283 Ca 1 8.815642 1.184358
284 Ca 1 9.060126 0.939874
285 Ca 1 8.837134 1.162866
286 Ca 1 8.884836 1.115164
287 Ca 1 8.866502 1.133498
288 Ca 1 8.866496 1.133504
289 F 2 6.892955 0.107045
290 F 2 7.263627 -0.263627
291 F 2 7.263631 -0.263631
292 F 2 7.497833 -0.497833
293 F 2 7.290166 -0.290166
294 F 2 7.347934 -0.347934
295 F 2 7.445232 -0.445232
296 F 2 7.465205 -0.465205
297 F 2 7.374061 -0.374061
298 F 2 7.144344 -0.144344
299 F 2 7.509737 -0.509737
300 F 2 7.383154 -0.383154
301 F 2 7.290184 -0.290184
302 F 2 7.445234 -0.445234
303 F 2 7.347937 -0.347937
304 F 2 7.465198 -0.465198
305 F 2 7.480422 -0.480422
306 F 2 7.506947 -0.506947
307 F 2 7.506946 -0.506946
308 F 2 7.550098 -0.550098
309 F 2 7.532033 -0.532033
310 F 2 7.286969 -0.286969
311 F 2 7.516541 -0.516541
312 F 2 7.314422 -0.314422
313 F 2 7.374050 -0.374050
314 F 2 7.509742 -0.509742
315 F 2 7.144353 -0.144353
316 F 2 7.383149 -0.383149
317 F 2 7.532035 -0.532035
318 F 2 7.516544 -0.516544
319 F 2 7.286947 -0.286947
320 F 2 7.314403 -0.314403
321 F 2 7.529552 -0.529552
322 F 2 7.332459 -0.332459
323 F 2 7.332453 -0.332453
324 F 2 7.252868 -0.252868
# Total charge 2592.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.324 -1.324
2 Ca 1 10.000 10.826 -0.826
3 Ca 1 10.000 10.680 -0.680
4 Ca 1 10.000 10.566 -0.566
5 Ca 1 10.000 10.472 -0.472
6 Ca 1 10.000 10.539 -0.539
7 Ca 1 10.000 10.680 -0.680
8 Ca 1 10.000 10.566 -0.566
9 Ca 1 10.000 10.320 -0.320
10 Ca 1 10.000 10.330 -0.330
11 Ca 1 10.000 10.344 -0.344
12 Ca 1 10.000 10.534 -0.534
13 Ca 1 10.000 10.472 -0.472
14 Ca 1 10.000 10.539 -0.539
15 Ca 1 10.000 10.344 -0.344
16 Ca 1 10.000 10.534 -0.534
17 Ca 1 10.000 10.295 -0.295
18 Ca 1 10.000 10.991 -0.991
19 F 2 7.000 6.178 0.822
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.375 0.625
25 F 2 7.000 6.646 0.354
26 F 2 7.000 6.647 0.353
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.578 0.422
30 F 2 7.000 6.259 0.741
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.646 0.354
33 F 2 7.000 6.375 0.625
34 F 2 7.000 6.647 0.353
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.646 0.354
39 F 2 7.000 6.577 0.423
40 F 2 7.000 6.256 0.744
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.259 0.741
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.578 0.422
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.259 0.741
47 F 2 7.000 6.577 0.423
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.256 0.744
50 F 2 7.000 6.259 0.741
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.165 0.835
53 F 2 7.000 6.165 0.835
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.812 -1.812
56 Ca 1 10.000 11.812 -1.812
57 Ca 1 10.000 11.327 -1.327
58 Ca 1 10.000 11.126 -1.126
59 Ca 1 10.000 11.951 -1.951
60 Ca 1 10.000 11.084 -1.084
61 Ca 1 10.000 11.126 -1.126
62 Ca 1 10.000 11.327 -1.327
63 Ca 1 10.000 10.703 -0.703
64 Ca 1 10.000 10.703 -0.703
65 Ca 1 10.000 11.074 -1.074
66 Ca 1 10.000 10.670 -0.670
67 Ca 1 10.000 11.084 -1.084
68 Ca 1 10.000 11.951 -1.951
69 Ca 1 10.000 10.670 -0.670
70 Ca 1 10.000 11.074 -1.074
71 Ca 1 10.000 10.921 -0.921
72 Ca 1 10.000 10.921 -0.921
73 F 2 7.000 6.254 0.746
74 F 2 7.000 6.433 0.567
75 F 2 7.000 6.433 0.567
76 F 2 7.000 6.608 0.392
77 F 2 7.000 6.459 0.541
78 F 2 7.000 6.440 0.560
79 F 2 7.000 6.621 0.379
80 F 2 7.000 6.588 0.412
81 F 2 7.000 6.378 0.622
82 F 2 7.000 6.147 0.853
83 F 2 7.000 6.477 0.523
84 F 2 7.000 6.302 0.698
85 F 2 7.000 6.459 0.541
86 F 2 7.000 6.621 0.379
87 F 2 7.000 6.440 0.560
88 F 2 7.000 6.588 0.412
89 F 2 7.000 6.631 0.369
90 F 2 7.000 6.627 0.373
91 F 2 7.000 6.627 0.373
92 F 2 7.000 6.592 0.408
93 F 2 7.000 6.487 0.513
94 F 2 7.000 6.302 0.698
95 F 2 7.000 6.470 0.530
96 F 2 7.000 6.298 0.702
97 F 2 7.000 6.378 0.622
98 F 2 7.000 6.477 0.523
99 F 2 7.000 6.147 0.853
100 F 2 7.000 6.302 0.698
101 F 2 7.000 6.487 0.513
102 F 2 7.000 6.470 0.530
103 F 2 7.000 6.302 0.698
104 F 2 7.000 6.298 0.702
105 F 2 7.000 6.415 0.585
106 F 2 7.000 6.275 0.725
107 F 2 7.000 6.275 0.725
108 F 2 7.000 6.082 0.918
109 Ca 1 10.000 11.087 -1.087
110 Ca 1 10.000 11.290 -1.290
111 Ca 1 10.000 10.858 -0.858
112 Ca 1 10.000 11.069 -1.069
113 Ca 1 10.000 10.848 -0.848
114 Ca 1 10.000 11.277 -1.277
115 Ca 1 10.000 10.858 -0.858
116 Ca 1 10.000 11.069 -1.069
117 Ca 1 10.000 10.815 -0.815
118 Ca 1 10.000 10.700 -0.700
119 Ca 1 10.000 10.692 -0.692
120 Ca 1 10.000 10.881 -0.881
121 Ca 1 10.000 10.848 -0.848
122 Ca 1 10.000 11.277 -1.277
123 Ca 1 10.000 10.692 -0.692
124 Ca 1 10.000 10.881 -0.881
125 Ca 1 10.000 10.750 -0.750
126 Ca 1 10.000 10.731 -0.731
127 F 2 7.000 6.825 0.175
128 F 2 7.000 6.827 0.173
129 F 2 7.000 6.827 0.173
130 F 2 7.000 6.496 0.504
131 F 2 7.000 6.852 0.148
132 F 2 7.000 6.861 0.139
133 F 2 7.000 6.535 0.465
134 F 2 7.000 6.537 0.463
135 F 2 7.000 6.785 0.215
136 F 2 7.000 6.705 0.295
137 F 2 7.000 6.467 0.533
138 F 2 7.000 6.538 0.462
139 F 2 7.000 6.852 0.148
140 F 2 7.000 6.535 0.465
141 F 2 7.000 6.861 0.139
142 F 2 7.000 6.537 0.463
143 F 2 7.000 6.621 0.379
144 F 2 7.000 6.595 0.405
145 F 2 7.000 6.595 0.405
146 F 2 7.000 6.583 0.417
147 F 2 7.000 6.484 0.516
148 F 2 7.000 6.557 0.443
149 F 2 7.000 6.485 0.515
150 F 2 7.000 6.584 0.416
151 F 2 7.000 6.785 0.215
152 F 2 7.000 6.467 0.533
153 F 2 7.000 6.705 0.295
154 F 2 7.000 6.538 0.462
155 F 2 7.000 6.484 0.516
156 F 2 7.000 6.485 0.515
157 F 2 7.000 6.557 0.443
158 F 2 7.000 6.584 0.416
159 F 2 7.000 6.410 0.590
160 F 2 7.000 6.435 0.565
161 F 2 7.000 6.435 0.565
162 F 2 7.000 6.472 0.528
163 Ca 1 10.000 10.566 -0.566
164 Ca 1 10.000 10.566 -0.566
165 Ca 1 10.000 10.742 -0.742
166 Ca 1 10.000 11.140 -1.140
167 Ca 1 10.000 10.653 -0.653
168 Ca 1 10.000 11.131 -1.131
169 Ca 1 10.000 11.140 -1.140
170 Ca 1 10.000 10.742 -0.742
171 Ca 1 10.000 10.818 -0.818
172 Ca 1 10.000 10.818 -0.818
173 Ca 1 10.000 10.903 -0.903
174 Ca 1 10.000 10.768 -0.768
175 Ca 1 10.000 11.131 -1.131
176 Ca 1 10.000 10.653 -0.653
177 Ca 1 10.000 10.768 -0.768
178 Ca 1 10.000 10.903 -0.903
179 Ca 1 10.000 10.695 -0.695
180 Ca 1 10.000 10.695 -0.695
181 F 2 7.000 6.767 0.233
182 F 2 7.000 6.758 0.242
183 F 2 7.000 6.758 0.242
184 F 2 7.000 6.546 0.454
185 F 2 7.000 6.744 0.256
186 F 2 7.000 6.847 0.153
187 F 2 7.000 6.546 0.454
188 F 2 7.000 6.551 0.449
189 F 2 7.000 6.673 0.327
190 F 2 7.000 6.615 0.385
191 F 2 7.000 6.509 0.491
192 F 2 7.000 6.496 0.504
193 F 2 7.000 6.744 0.256
194 F 2 7.000 6.546 0.454
195 F 2 7.000 6.847 0.153
196 F 2 7.000 6.551 0.449
197 F 2 7.000 6.620 0.380
198 F 2 7.000 6.599 0.401
199 F 2 7.000 6.599 0.401
200 F 2 7.000 6.571 0.429
201 F 2 7.000 6.508 0.492
202 F 2 7.000 6.511 0.489
203 F 2 7.000 6.507 0.493
204 F 2 7.000 6.558 0.442
205 F 2 7.000 6.673 0.327
206 F 2 7.000 6.509 0.491
207 F 2 7.000 6.615 0.385
208 F 2 7.000 6.495 0.505
209 F 2 7.000 6.508 0.492
210 F 2 7.000 6.507 0.493
211 F 2 7.000 6.511 0.489
212 F 2 7.000 6.558 0.442
213 F 2 7.000 6.449 0.551
214 F 2 7.000 6.458 0.542
215 F 2 7.000 6.458 0.542
216 F 2 7.000 6.472 0.528
217 Ca 1 10.000 10.691 -0.691
218 Ca 1 10.000 11.283 -1.283
219 Ca 1 10.000 10.839 -0.839
220 Ca 1 10.000 11.094 -1.094
221 Ca 1 10.000 10.817 -0.817
222 Ca 1 10.000 11.076 -1.076
223 Ca 1 10.000 10.839 -0.839
224 Ca 1 10.000 11.094 -1.094
225 Ca 1 10.000 10.873 -0.873
226 Ca 1 10.000 10.748 -0.748
227 Ca 1 10.000 10.799 -0.799
228 Ca 1 10.000 10.839 -0.839
229 Ca 1 10.000 10.817 -0.817
230 Ca 1 10.000 11.076 -1.076
231 Ca 1 10.000 10.799 -0.799
232 Ca 1 10.000 10.839 -0.839
233 Ca 1 10.000 10.785 -0.785
234 Ca 1 10.000 10.306 -0.306
235 F 2 7.000 6.772 0.228
236 F 2 7.000 6.718 0.282
237 F 2 7.000 6.718 0.282
238 F 2 7.000 6.635 0.365
239 F 2 7.000 6.778 0.222
240 F 2 7.000 6.681 0.319
241 F 2 7.000 6.641 0.359
242 F 2 7.000 6.592 0.408
243 F 2 7.000 6.833 0.167
244 F 2 7.000 6.623 0.377
245 F 2 7.000 6.515 0.485
246 F 2 7.000 6.517 0.483
247 F 2 7.000 6.778 0.222
248 F 2 7.000 6.641 0.359
249 F 2 7.000 6.682 0.318
250 F 2 7.000 6.592 0.408
251 F 2 7.000 6.639 0.361
252 F 2 7.000 6.635 0.365
253 F 2 7.000 6.635 0.365
254 F 2 7.000 6.588 0.412
255 F 2 7.000 6.547 0.453
256 F 2 7.000 6.579 0.421
257 F 2 7.000 6.549 0.451
258 F 2 7.000 6.577 0.423
259 F 2 7.000 6.833 0.167
260 F 2 7.000 6.515 0.485
261 F 2 7.000 6.623 0.377
262 F 2 7.000 6.517 0.483
263 F 2 7.000 6.547 0.453
264 F 2 7.000 6.549 0.451
265 F 2 7.000 6.578 0.422
266 F 2 7.000 6.577 0.423
267 F 2 7.000 6.530 0.470
268 F 2 7.000 6.544 0.456
269 F 2 7.000 6.544 0.456
270 F 2 7.000 6.543 0.457
271 Ca 1 10.000 11.120 -1.120
272 Ca 1 10.000 11.120 -1.120
273 Ca 1 10.000 11.173 -1.173
274 Ca 1 10.000 10.955 -0.955
275 Ca 1 10.000 10.923 -0.923
276 Ca 1 10.000 10.967 -0.967
277 Ca 1 10.000 10.955 -0.955
278 Ca 1 10.000 11.173 -1.173
279 Ca 1 10.000 10.905 -0.905
280 Ca 1 10.000 10.905 -0.905
281 Ca 1 10.000 10.914 -0.914
282 Ca 1 10.000 10.898 -0.898
283 Ca 1 10.000 10.967 -0.967
284 Ca 1 10.000 10.923 -0.923
285 Ca 1 10.000 10.898 -0.898
286 Ca 1 10.000 10.914 -0.914
287 Ca 1 10.000 10.688 -0.688
288 Ca 1 10.000 10.688 -0.688
289 F 2 7.000 6.838 0.162
290 F 2 7.000 6.703 0.297
291 F 2 7.000 6.703 0.297
292 F 2 7.000 6.730 0.270
293 F 2 7.000 6.657 0.343
294 F 2 7.000 6.683 0.317
295 F 2 7.000 6.685 0.315
296 F 2 7.000 6.714 0.286
297 F 2 7.000 6.626 0.374
298 F 2 7.000 6.663 0.337
299 F 2 7.000 6.604 0.396
300 F 2 7.000 6.731 0.269
301 F 2 7.000 6.657 0.343
302 F 2 7.000 6.685 0.315
303 F 2 7.000 6.683 0.317
304 F 2 7.000 6.714 0.286
305 F 2 7.000 6.702 0.298
306 F 2 7.000 6.722 0.278
307 F 2 7.000 6.722 0.278
308 F 2 7.000 6.754 0.246
309 F 2 7.000 6.597 0.403
310 F 2 7.000 6.708 0.292
311 F 2 7.000 6.599 0.401
312 F 2 7.000 6.743 0.257
313 F 2 7.000 6.626 0.374
314 F 2 7.000 6.604 0.396
315 F 2 7.000 6.663 0.337
316 F 2 7.000 6.731 0.269
317 F 2 7.000 6.597 0.403
318 F 2 7.000 6.599 0.401
319 F 2 7.000 6.708 0.292
320 F 2 7.000 6.743 0.257
321 F 2 7.000 6.484 0.516
322 F 2 7.000 6.761 0.239
323 F 2 7.000 6.761 0.239
324 F 2 7.000 6.691 0.309
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9156.143027101790722
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -9156.1430271018
Real energy change = -1.6612183042
Predicted change in energy = -1.8307543880
Scaling factor = 0.1856665736
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 65730.492
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.0751096852
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.2045031627
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0369231154
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Step is scaled; Scaling factor = 0.23983
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 232.6 2.23632464 -9158.1788340208 -9.16E+03
2 Broy./Diag. 0.10E+00 235.3 2.24344986 -9300.9226670362 -1.43E+02
3 Broy./Diag. 0.10E+00 242.1 0.67291892 -9093.4949703939 2.07E+02
4 Broy./Diag. 0.10E+00 239.2 1.71821155 -9119.0446263541 -2.55E+01
5 Broy./Diag. 0.10E+00 235.9 1.17994506 -9191.8719993701 -7.28E+01
6 Broy./Diag. 0.10E+00 237.2 0.60881489 -9167.2367087899 2.46E+01
7 Broy./Diag. 0.10E+00 237.2 0.22308455 -9165.1370573637 2.10E+00
8 Broy./Diag. 0.10E+00 236.6 0.35804338 -9170.3029953176 -5.17E+00
9 Broy./Diag. 0.10E+00 236.2 1.42983798 -9162.7699452923 7.53E+00
10 Broy./Diag. 0.10E+00 238.7 0.88136998 -9170.6754897584 -7.91E+00
11 Broy./Diag. 0.10E+00 235.5 1.63289506 -9160.2342796482 1.04E+01
12 Broy./Diag. 0.10E+00 238.2 1.30860171 -9211.2105765840 -5.10E+01
13 Broy./Diag. 0.10E+00 236.9 1.35969341 -9168.7231040996 4.25E+01
14 Broy./Diag. 0.10E+00 235.9 1.24201808 -9168.0008056818 7.22E-01
15 Broy./Diag. 0.10E+00 238.2 0.69057199 -9170.5697711998 -2.57E+00
16 Broy./Diag. 0.10E+00 233.6 0.48692754 -9167.8991043739 2.67E+00
17 Broy./Diag. 0.10E+00 238.9 0.74433210 -9166.3458877529 1.55E+00
18 Broy./Diag. 0.10E+00 234.9 0.59294064 -9162.4679569195 3.88E+00
19 Broy./Diag. 0.10E+00 235.9 0.44086335 -9165.4504742443 -2.98E+00
20 Broy./Diag. 0.10E+00 239.3 0.44500194 -9165.9689525186 -5.18E-01
21 Broy./Diag. 0.10E+00 237.7 0.38326985 -9164.9862841344 9.83E-01
22 Broy./Diag. 0.10E+00 238.5 0.38825068 -9160.8133283204 4.17E+00
23 Broy./Diag. 0.10E+00 238.4 0.36231829 -9164.2861049383 -3.47E+00
24 Broy./Diag. 0.10E+00 240.4 0.40680393 -9161.3180083934 2.97E+00
25 Broy./Diag. 0.10E+00 236.3 0.57018841 -9159.4457893029 1.87E+00
26 Broy./Diag. 0.10E+00 239.8 0.47090889 -9160.9685830370 -1.52E+00
27 Broy./Diag. 0.10E+00 235.5 0.25721585 -9160.0251829757 9.43E-01
28 Broy./Diag. 0.10E+00 234.5 0.16879698 -9158.9592671027 1.07E+00
29 Broy./Diag. 0.10E+00 233.9 0.15456184 -9158.0213957143 9.38E-01
30 Broy./Diag. 0.10E+00 234.8 0.18171542 -9159.0568409701 -1.04E+00
31 Broy./Diag. 0.10E+00 233.1 0.20396420 -9159.4666777342 -4.10E-01
32 Broy./Diag. 0.10E+00 235.0 0.12913379 -9158.3886263707 1.08E+00
33 Broy./Diag. 0.10E+00 231.7 0.09608293 -9157.8484148535 5.40E-01
34 Broy./Diag. 0.10E+00 331.1 0.20507324 -9157.4814756704 3.67E-01
35 Broy./Diag. 0.10E+00 1218.2 0.19442056 -9157.5969887401 -1.16E-01
36 Broy./Diag. 0.10E+00 1320.4 0.12971163 -9158.1397597439 -5.43E-01
37 Broy./Diag. 0.10E+00 662.2 0.10903798 -9157.8148333863 3.25E-01
38 Broy./Diag. 0.10E+00 421.9 0.07575752 -9157.6146447694 2.00E-01
39 Broy./Diag. 0.10E+00 414.8 0.04554712 -9157.8864731784 -2.72E-01
40 Broy./Diag. 0.10E+00 429.1 0.09418273 -9158.0998826049 -2.13E-01
41 Broy./Diag. 0.10E+00 435.2 0.08054381 -9158.0866464417 1.32E-02
42 Broy./Diag. 0.10E+00 311.9 0.05183987 -9157.9529138787 1.34E-01
43 Broy./Diag. 0.10E+00 228.0 0.05874279 -9158.1179311577 -1.65E-01
44 Broy./Diag. 0.10E+00 219.0 0.19637768 -9157.9745939134 1.43E-01
45 Broy./Diag. 0.10E+00 221.7 0.15223250 -9158.1260173707 -1.51E-01
46 Broy./Diag. 0.10E+00 221.9 0.02895846 -9158.2567375421 -1.31E-01
47 Broy./Diag. 0.10E+00 219.8 0.02674498 -9158.2764432252 -1.97E-02
48 Broy./Diag. 0.10E+00 223.3 0.02698878 -9158.0524704868 2.24E-01
49 Broy./Diag. 0.10E+00 223.8 0.04636845 -9158.3270343875 -2.75E-01
50 Broy./Diag. 0.10E+00 333.7 0.07291703 -9158.1983597660 1.29E-01
51 Broy./Diag. 0.10E+00 299.9 0.05700072 -9158.1415780342 5.68E-02
52 Broy./Diag. 0.10E+00 303.8 0.05465385 -9157.8988488460 2.43E-01
53 Broy./Diag. 0.10E+00 264.1 0.02926362 -9158.1970945060 -2.98E-01
54 Broy./Diag. 0.10E+00 255.3 0.04648030 -9157.7749257738 4.22E-01
55 Broy./Diag. 0.10E+00 259.9 0.07289849 -9157.9795637607 -2.05E-01
56 Broy./Diag. 0.10E+00 262.3 0.04386840 -9158.0698020303 -9.02E-02
57 Broy./Diag. 0.10E+00 254.5 0.02278806 -9157.8876852694 1.82E-01
58 Broy./Diag. 0.10E+00 229.8 0.02684287 -9157.6389607516 2.49E-01
59 Broy./Diag. 0.10E+00 225.7 0.03734582 -9157.8841872861 -2.45E-01
60 Broy./Diag. 0.10E+00 237.0 0.02710388 -9157.7194425216 1.65E-01
61 Broy./Diag. 0.10E+00 326.4 0.03337573 -9157.7001572711 1.93E-02
62 Broy./Diag. 0.10E+00 331.7 0.02607897 -9157.5352924697 1.65E-01
63 Broy./Diag. 0.10E+00 284.4 0.03725291 -9157.5907990758 -5.55E-02
64 Broy./Diag. 0.10E+00 268.3 0.03962178 -9157.5034056559 8.74E-02
65 Broy./Diag. 0.10E+00 270.4 0.04103280 -9157.4123382033 9.11E-02
66 Broy./Diag. 0.10E+00 268.3 0.05360921 -9157.6132276179 -2.01E-01
67 Broy./Diag. 0.10E+00 238.0 0.02756052 -9157.5232845563 8.99E-02
68 Broy./Diag. 0.10E+00 281.9 0.01966620 -9157.2856089308 2.38E-01
69 Broy./Diag. 0.10E+00 318.0 0.01209480 -9157.4789019006 -1.93E-01
70 Broy./Diag. 0.10E+00 336.6 0.02660233 -9157.4328257367 4.61E-02
71 Broy./Diag. 0.10E+00 273.3 0.03048046 -9157.4306765097 2.15E-03
72 Broy./Diag. 0.10E+00 274.0 0.01589823 -9157.3927027615 3.80E-02
73 Broy./Diag. 0.10E+00 272.9 0.01239788 -9157.4216802404 -2.90E-02
74 Broy./Diag. 0.10E+00 256.8 0.02226278 -9157.3429543945 7.87E-02
75 Broy./Diag. 0.10E+00 241.1 0.02665455 -9157.3723180530 -2.94E-02
76 Broy./Diag. 0.10E+00 344.3 0.02365235 -9157.4302962952 -5.80E-02
77 Broy./Diag. 0.10E+00 329.6 0.02440297 -9157.3675333128 6.28E-02
78 Broy./Diag. 0.10E+00 291.6 0.01369564 -9157.2905368219 7.70E-02
79 Broy./Diag. 0.10E+00 270.8 0.01695012 -9157.4149464149 -1.24E-01
80 Broy./Diag. 0.10E+00 268.1 0.01317231 -9157.3704374302 4.45E-02
81 Broy./Diag. 0.10E+00 262.6 0.02178714 -9157.4005958656 -3.02E-02
82 Broy./Diag. 0.10E+00 246.6 0.01899060 -9157.3414026598 5.92E-02
83 Broy./Diag. 0.10E+00 334.0 0.00560901 -9157.3555197688 -1.41E-02
84 Broy./Diag. 0.10E+00 320.6 0.00781734 -9157.3629340410 -7.41E-03
85 Broy./Diag. 0.10E+00 304.0 0.01487538 -9157.4049391652 -4.20E-02
86 Broy./Diag. 0.10E+00 270.1 0.01569584 -9157.3942491180 1.07E-02
87 Broy./Diag. 0.10E+00 274.0 0.01774876 -9157.3437938122 5.05E-02
88 Broy./Diag. 0.10E+00 273.7 0.01208647 -9157.3749404117 -3.11E-02
89 Broy./Diag. 0.10E+00 246.8 0.00984758 -9157.4313975800 -5.65E-02
90 Broy./Diag. 0.10E+00 332.9 0.01030316 -9157.3988336082 3.26E-02
91 Broy./Diag. 0.10E+00 324.1 0.00390879 -9157.4124771996 -1.36E-02
92 Broy./Diag. 0.10E+00 300.3 0.00641559 -9157.4110131527 1.46E-03
93 Broy./Diag. 0.10E+00 271.2 0.00549541 -9157.4219594177 -1.09E-02
94 Broy./Diag. 0.10E+00 269.0 0.00561696 -9157.4273355374 -5.38E-03
95 Broy./Diag. 0.10E+00 275.9 0.01050826 -9157.4544849912 -2.71E-02
96 Broy./Diag. 0.10E+00 246.3 0.00984676 -9157.4326002530 2.19E-02
97 Broy./Diag. 0.10E+00 340.5 0.01095998 -9157.4184783249 1.41E-02
98 Broy./Diag. 0.10E+00 335.8 0.00870338 -9157.4385020654 -2.00E-02
99 Broy./Diag. 0.10E+00 289.0 0.00559066 -9157.4683002856 -2.98E-02
100 Broy./Diag. 0.10E+00 268.0 0.00617738 -9157.4363528642 3.19E-02
101 Broy./Diag. 0.10E+00 268.2 0.00555338 -9157.4421325217 -5.78E-03
102 Broy./Diag. 0.10E+00 268.5 0.00662587 -9157.4553560185 -1.32E-02
103 Broy./Diag. 0.10E+00 242.3 0.00677286 -9157.4668461228 -1.15E-02
104 Broy./Diag. 0.10E+00 297.2 0.00190925 -9157.4564384816 1.04E-02
105 Broy./Diag. 0.10E+00 307.9 0.00641792 -9157.4621981566 -5.76E-03
106 Broy./Diag. 0.10E+00 344.5 0.00803910 -9157.4515064856 1.07E-02
107 Broy./Diag. 0.10E+00 276.0 0.00702773 -9157.4628836098 -1.14E-02
108 Broy./Diag. 0.10E+00 271.7 0.00707440 -9157.4741670217 -1.13E-02
109 Broy./Diag. 0.10E+00 272.9 0.00226015 -9157.4584672169 1.57E-02
110 Broy./Diag. 0.10E+00 257.2 0.00575819 -9157.4659927709 -7.53E-03
111 Broy./Diag. 0.10E+00 291.7 0.00497317 -9157.4657097615 2.83E-04
112 Broy./Diag. 0.10E+00 307.0 0.00405469 -9157.4652921898 4.18E-04
113 Broy./Diag. 0.10E+00 337.5 0.00416466 -9157.4831187971 -1.78E-02
114 Broy./Diag. 0.10E+00 274.4 0.00219403 -9157.4644136549 1.87E-02
115 Broy./Diag. 0.10E+00 276.7 0.00244259 -9157.4699377621 -5.52E-03
116 Broy./Diag. 0.10E+00 272.3 0.00390855 -9157.4779981195 -8.06E-03
117 Broy./Diag. 0.10E+00 256.3 0.00401568 -9157.4778581924 1.40E-04
118 Broy./Diag. 0.10E+00 240.5 0.00421495 -9157.4754906531 2.37E-03
119 Broy./Diag. 0.10E+00 339.7 0.00366342 -9157.4717108567 3.78E-03
120 Broy./Diag. 0.10E+00 335.2 0.00222277 -9157.4831178419 -1.14E-02
121 Broy./Diag. 0.10E+00 281.7 0.00201462 -9157.4791889344 3.93E-03
122 Broy./Diag. 0.10E+00 273.5 0.00250837 -9157.4811321489 -1.94E-03
123 Broy./Diag. 0.10E+00 273.0 0.00186162 -9157.4905494096 -9.42E-03
124 Broy./Diag. 0.10E+00 264.3 0.00237244 -9157.4794367002 1.11E-02
125 Broy./Diag. 0.10E+00 238.5 0.00235687 -9157.4889708995 -9.53E-03
126 Broy./Diag. 0.10E+00 301.0 0.00296610 -9157.4905398941 -1.57E-03
127 Broy./Diag. 0.10E+00 312.1 0.00423408 -9157.4896090460 9.31E-04
128 Broy./Diag. 0.10E+00 330.3 0.00356434 -9157.4931032155 -3.49E-03
129 Broy./Diag. 0.10E+00 271.8 0.00454513 -9157.4902427733 2.86E-03
130 Broy./Diag. 0.10E+00 272.5 0.00217286 -9157.4946151290 -4.37E-03
131 Broy./Diag. 0.10E+00 272.4 0.00254870 -9157.4996891258 -5.07E-03
132 Broy./Diag. 0.10E+00 253.1 0.00322795 -9157.5020425756 -2.35E-03
133 Broy./Diag. 0.10E+00 257.3 0.00150580 -9157.5011959672 8.47E-04
134 Broy./Diag. 0.10E+00 394.1 0.00187002 -9157.4970281811 4.17E-03
135 Broy./Diag. 0.10E+00 310.4 0.00247895 -9157.5085256604 -1.15E-02
136 Broy./Diag. 0.10E+00 272.2 0.00169685 -9157.5060905020 2.44E-03
137 Broy./Diag. 0.10E+00 221.5 0.00238720 -9157.5010267112 5.06E-03
138 Broy./Diag. 0.10E+00 218.7 0.00276720 -9157.5098033059 -8.78E-03
139 Broy./Diag. 0.10E+00 219.7 0.00303102 -9157.5059472438 3.86E-03
140 Broy./Diag. 0.10E+00 340.8 0.00167373 -9157.5066563283 -7.09E-04
141 Broy./Diag. 0.10E+00 221.0 0.00221878 -9157.5177686959 -1.11E-02
142 Broy./Diag. 0.10E+00 218.8 0.00216721 -9157.5104042312 7.36E-03
143 Broy./Diag. 0.10E+00 242.2 0.00098985 -9157.5069560459 3.45E-03
144 Broy./Diag. 0.10E+00 527.5 0.00195191 -9157.5094914700 -2.54E-03
145 Broy./Diag. 0.10E+00 320.9 0.00203221 -9157.5159136066 -6.42E-03
146 Broy./Diag. 0.10E+00 589.2 0.00112155 -9157.5119459384 3.97E-03
147 Broy./Diag. 0.10E+00 591.2 0.00163329 -9157.5089343058 3.01E-03
148 Broy./Diag. 0.10E+00 351.6 0.00171625 -9157.5152583007 -6.32E-03
149 Broy./Diag. 0.10E+00 550.8 0.00220863 -9157.5106002899 4.66E-03
150 Broy./Diag. 0.10E+00 581.5 0.00189840 -9157.5128928727 -2.29E-03
151 Broy./Diag. 0.10E+00 442.9 0.00097219 -9157.5172090503 -4.32E-03
152 Broy./Diag. 0.10E+00 230.0 0.00127906 -9157.5128746936 4.33E-03
153 Broy./Diag. 0.10E+00 219.5 0.00161449 -9157.5070476483 5.83E-03
154 Broy./Diag. 0.10E+00 220.6 0.00147131 -9157.5104178056 -3.37E-03
155 Broy./Diag. 0.10E+00 219.9 0.00147355 -9157.5188866202 -8.47E-03
156 Broy./Diag. 0.10E+00 215.8 0.00099025 -9157.5111191245 7.77E-03
157 Broy./Diag. 0.10E+00 214.9 0.00070319 -9157.5103999403 7.19E-04
158 Broy./Diag. 0.10E+00 215.3 0.00102038 -9157.5145295485 -4.13E-03
159 Broy./Diag. 0.10E+00 215.4 0.00145895 -9157.5112024994 3.33E-03
160 Broy./Diag. 0.10E+00 215.3 0.00166076 -9157.5127521451 -1.55E-03
161 Broy./Diag. 0.10E+00 215.2 0.00169466 -9157.5128734120 -1.21E-04
162 Broy./Diag. 0.10E+00 215.1 0.00148425 -9157.5102317726 2.64E-03
163 Broy./Diag. 0.10E+00 215.2 0.00146011 -9157.5048431376 5.39E-03
164 Broy./Diag. 0.10E+00 215.1 0.00142053 -9157.5102636512 -5.42E-03
165 Broy./Diag. 0.10E+00 215.0 0.00100520 -9157.5154626399 -5.20E-03
166 Broy./Diag. 0.10E+00 215.4 0.00072950 -9157.5087978555 6.66E-03
167 Broy./Diag. 0.10E+00 215.2 0.00048826 -9157.5094564635 -6.59E-04
168 Broy./Diag. 0.10E+00 214.9 0.00069310 -9157.5110945407 -1.64E-03
169 Broy./Diag. 0.10E+00 215.5 0.00093498 -9157.5089491641 2.15E-03
170 Broy./Diag. 0.10E+00 215.3 0.00154768 -9157.5101196962 -1.17E-03
171 Broy./Diag. 0.10E+00 215.1 0.00149240 -9157.5098677348 2.52E-04
172 Broy./Diag. 0.10E+00 214.9 0.00108393 -9157.5081391892 1.73E-03
173 Broy./Diag. 0.10E+00 215.1 0.00078383 -9157.5062769793 1.86E-03
174 Broy./Diag. 0.10E+00 215.2 0.00109290 -9157.5096470781 -3.37E-03
175 Broy./Diag. 0.10E+00 215.1 0.00067090 -9157.5092994295 3.48E-04
176 Broy./Diag. 0.10E+00 215.3 0.00066299 -9157.5051380556 4.16E-03
177 Broy./Diag. 0.10E+00 214.8 0.00038940 -9157.5079914721 -2.85E-03
178 Broy./Diag. 0.10E+00 215.9 0.00059182 -9157.5078547647 1.37E-04
179 Broy./Diag. 0.10E+00 215.1 0.00092018 -9157.5049457892 2.91E-03
180 Broy./Diag. 0.10E+00 214.8 0.00131848 -9157.5070002410 -2.05E-03
181 Broy./Diag. 0.10E+00 216.1 0.00135310 -9157.5069029371 9.73E-05
182 Broy./Diag. 0.10E+00 214.9 0.00082380 -9157.5050399768 1.86E-03
183 Broy./Diag. 0.10E+00 215.1 0.00066473 -9157.5043417797 6.98E-04
184 Broy./Diag. 0.10E+00 214.6 0.00094832 -9157.5068520154 -2.51E-03
185 Broy./Diag. 0.10E+00 214.7 0.00067856 -9157.5051696973 1.68E-03
186 Broy./Diag. 0.10E+00 215.0 0.00064997 -9157.5019736440 3.20E-03
187 Broy./Diag. 0.10E+00 214.8 0.00052260 -9157.5051559315 -3.18E-03
188 Broy./Diag. 0.10E+00 214.9 0.00044120 -9157.5044836560 6.72E-04
189 Broy./Diag. 0.10E+00 214.8 0.00074491 -9157.5015861436 2.90E-03
190 Broy./Diag. 0.10E+00 214.8 0.00114313 -9157.5034206304 -1.83E-03
191 Broy./Diag. 0.10E+00 215.0 0.00121063 -9157.5034402746 -1.96E-05
192 Broy./Diag. 0.10E+00 214.8 0.00077639 -9157.5021348805 1.31E-03
193 Broy./Diag. 0.10E+00 214.9 0.00061323 -9157.5013512218 7.84E-04
194 Broy./Diag. 0.10E+00 214.8 0.00066177 -9157.5027936565 -1.44E-03
195 Broy./Diag. 0.10E+00 214.9 0.00086249 -9157.5005527914 2.24E-03
196 Broy./Diag. 0.10E+00 215.0 0.00056632 -9157.4992210519 1.33E-03
197 Broy./Diag. 0.10E+00 214.9 0.00053431 -9157.5023355182 -3.11E-03
198 Broy./Diag. 0.10E+00 214.8 0.00039958 -9157.5000678998 2.27E-03
199 Broy./Diag. 0.10E+00 215.1 0.00055840 -9157.4978297261 2.24E-03
200 Broy./Diag. 0.10E+00 214.8 0.00079676 -9157.5002491342 -2.42E-03
201 Broy./Diag. 0.10E+00 214.7 0.00098130 -9157.5003029626 -5.38E-05
202 Broy./Diag. 0.10E+00 214.6 0.00065184 -9157.4990576932 1.25E-03
203 Broy./Diag. 0.10E+00 214.7 0.00043568 -9157.4981108669 9.47E-04
204 Broy./Diag. 0.10E+00 214.8 0.00039093 -9157.4991394653 -1.03E-03
205 Broy./Diag. 0.10E+00 214.8 0.00070040 -9157.4977603248 1.38E-03
206 Broy./Diag. 0.10E+00 214.8 0.00041090 -9157.4978402051 -7.99E-05
207 Broy./Diag. 0.10E+00 214.8 0.00047075 -9157.4994246486 -1.58E-03
208 Broy./Diag. 0.10E+00 214.7 0.00032516 -9157.4970009162 2.42E-03
209 Broy./Diag. 0.10E+00 214.8 0.00034649 -9157.4963020175 6.99E-04
210 Broy./Diag. 0.10E+00 214.9 0.00043907 -9157.4984386941 -2.14E-03
211 Broy./Diag. 0.10E+00 214.7 0.00067919 -9157.4981589303 2.80E-04
212 Broy./Diag. 0.10E+00 214.7 0.00056663 -9157.4970843152 1.07E-03
213 Broy./Diag. 0.10E+00 214.8 0.00031631 -9157.4964562836 6.28E-04
214 Broy./Diag. 0.10E+00 214.9 0.00031646 -9157.4974166703 -9.60E-04
215 Broy./Diag. 0.10E+00 214.9 0.00053412 -9157.4966550782 7.62E-04
216 Broy./Diag. 0.10E+00 214.9 0.00041252 -9157.4972945289 -6.39E-04
217 Broy./Diag. 0.10E+00 214.6 0.00033742 -9157.4978078018 -5.13E-04
218 Broy./Diag. 0.10E+00 214.8 0.00030146 -9157.4959737597 1.83E-03
219 Broy./Diag. 0.10E+00 214.9 0.00020922 -9157.4961768863 -2.03E-04
220 Broy./Diag. 0.10E+00 214.7 0.00031919 -9157.4977358758 -1.56E-03
221 Broy./Diag. 0.10E+00 216.0 0.00055117 -9157.4971870541 5.49E-04
222 Broy./Diag. 0.10E+00 216.2 0.00051952 -9157.4962364432 9.51E-04
223 Broy./Diag. 0.10E+00 215.9 0.00027175 -9157.4962293524 7.09E-06
224 Broy./Diag. 0.10E+00 216.0 0.00028166 -9157.4971506738 -9.21E-04
225 Broy./Diag. 0.10E+00 214.7 0.00036763 -9157.4966043630 5.46E-04
226 Broy./Diag. 0.10E+00 215.0 0.00043225 -9157.4973350481 -7.31E-04
227 Broy./Diag. 0.10E+00 214.6 0.00025125 -9157.4971652762 1.70E-04
228 Broy./Diag. 0.10E+00 215.2 0.00028837 -9157.4957999567 1.37E-03
229 Broy./Diag. 0.10E+00 214.8 0.00018093 -9157.4967431852 -9.43E-04
230 Broy./Diag. 0.10E+00 215.0 0.00027485 -9157.4980433841 -1.30E-03
231 Broy./Diag. 0.10E+00 215.0 0.00045299 -9157.4970921069 9.51E-04
232 Broy./Diag. 0.10E+00 214.7 0.00050135 -9157.4962671618 8.25E-04
233 Broy./Diag. 0.10E+00 214.9 0.00025970 -9157.4966019353 -3.35E-04
234 Broy./Diag. 0.10E+00 214.9 0.00023824 -9157.4976734930 -1.07E-03
235 Broy./Diag. 0.10E+00 214.9 0.00026293 -9157.4972020727 4.71E-04
236 Broy./Diag. 0.10E+00 214.9 0.00044677 -9157.4977174165 -5.15E-04
237 Broy./Diag. 0.10E+00 214.9 0.00023600 -9157.4971122530 6.05E-04
238 Broy./Diag. 0.10E+00 214.8 0.00030023 -9157.4965166046 5.96E-04
239 Broy./Diag. 0.10E+00 214.7 0.00023318 -9157.4979199815 -1.40E-03
240 Broy./Diag. 0.10E+00 214.9 0.00022586 -9157.4987022906 -7.82E-04
241 Broy./Diag. 0.10E+00 214.9 0.00035883 -9157.4973732534 1.33E-03
242 Broy./Diag. 0.10E+00 214.8 0.00047829 -9157.4969562898 4.17E-04
243 Broy./Diag. 0.10E+00 215.0 0.00032113 -9157.4977437780 -7.87E-04
244 Broy./Diag. 0.10E+00 214.9 0.00021296 -9157.4988852989 -1.14E-03
245 Broy./Diag. 0.10E+00 214.9 0.00021513 -9157.4981084891 7.77E-04
246 Broy./Diag. 0.10E+00 214.8 0.00044146 -9157.4983093880 -2.01E-04
247 Broy./Diag. 0.10E+00 215.0 0.00033927 -9157.4977188001 5.91E-04
248 Broy./Diag. 0.10E+00 215.2 0.00027489 -9157.4979409423 -2.22E-04
249 Broy./Diag. 0.10E+00 214.9 0.00027070 -9157.4992536939 -1.31E-03
250 Broy./Diag. 0.10E+00 214.7 0.00021247 -9157.4992925889 -3.89E-05
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2591.9999943888 0.0000056112
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: 0.0000055388
Total charge density g-space grids: 0.0000055388
Overlap energy of the core charge distribution: 0.02334999896564
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5951.92829287590939
Hartree energy: 8203.79066807589334
Exchange-correlation energy: -1607.92826263350798
Dispersion energy: -1.95716151424361
Electronic entropic energy: -0.01494015181949
Fermi energy: -0.03631867759545
Total energy: -9157.49929258889460
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.227373 -1.227373
2 Ca 1 9.953872 0.046128
3 Ca 1 10.157459 -0.157459
4 Ca 1 9.668293 0.331707
5 Ca 1 9.958124 0.041876
6 Ca 1 9.826318 0.173682
7 Ca 1 10.157466 -0.157466
8 Ca 1 9.668293 0.331707
9 Ca 1 9.367380 0.632620
10 Ca 1 9.403647 0.596353
11 Ca 1 9.415389 0.584611
12 Ca 1 9.888528 0.111472
13 Ca 1 9.958124 0.041876
14 Ca 1 9.826321 0.173679
15 Ca 1 9.415390 0.584610
16 Ca 1 9.888528 0.111472
17 Ca 1 9.374990 0.625010
18 Ca 1 10.356446 -0.356446
19 F 2 6.484784 0.515216
20 F 2 6.787261 0.212739
21 F 2 6.787261 0.212739
22 F 2 7.618018 -0.618018
23 F 2 6.786614 0.213386
24 F 2 6.784269 0.215731
25 F 2 7.619832 -0.619832
26 F 2 7.620173 -0.620173
27 F 2 6.801749 0.198251
28 F 2 6.598668 0.401332
29 F 2 7.582122 -0.582122
30 F 2 6.825866 0.174134
31 F 2 6.786614 0.213386
32 F 2 7.619831 -0.619831
33 F 2 6.784270 0.215730
34 F 2 7.620173 -0.620173
35 F 2 7.624738 -0.624738
36 F 2 7.626449 -0.626449
37 F 2 7.626449 -0.626449
38 F 2 7.626901 -0.626901
39 F 2 7.590409 -0.590409
40 F 2 6.828999 0.171001
41 F 2 7.588533 -0.588533
42 F 2 6.831310 0.168690
43 F 2 6.801750 0.198250
44 F 2 7.582122 -0.582122
45 F 2 6.598670 0.401330
46 F 2 6.825866 0.174134
47 F 2 7.590409 -0.590409
48 F 2 7.588533 -0.588533
49 F 2 6.828999 0.171001
50 F 2 6.831311 0.168689
51 F 2 7.533920 -0.533920
52 F 2 6.672278 0.327722
53 F 2 6.672280 0.327720
54 F 2 6.301941 0.698059
55 Ca 1 10.909643 -0.909643
56 Ca 1 10.909642 -0.909642
57 Ca 1 10.483219 -0.483219
58 Ca 1 9.412038 0.587962
59 Ca 1 11.111404 -1.111404
60 Ca 1 9.485708 0.514292
61 Ca 1 9.412036 0.587964
62 Ca 1 10.483217 -0.483217
63 Ca 1 8.707529 1.292471
64 Ca 1 8.707530 1.292470
65 Ca 1 9.816776 0.183224
66 Ca 1 8.740080 1.259920
67 Ca 1 9.485709 0.514291
68 Ca 1 11.111395 -1.111395
69 Ca 1 8.740079 1.259921
70 Ca 1 9.816779 0.183221
71 Ca 1 9.808291 0.191709
72 Ca 1 9.808291 0.191709
73 F 2 6.434905 0.565095
74 F 2 6.797692 0.202308
75 F 2 6.797691 0.202309
76 F 2 7.631943 -0.631943
77 F 2 6.770735 0.229265
78 F 2 6.795532 0.204468
79 F 2 7.631271 -0.631271
80 F 2 7.623854 -0.623854
81 F 2 6.745989 0.254011
82 F 2 6.546850 0.453150
83 F 2 7.574577 -0.574577
84 F 2 6.808588 0.191412
85 F 2 6.770737 0.229263
86 F 2 7.631272 -0.631272
87 F 2 6.795532 0.204468
88 F 2 7.623854 -0.623854
89 F 2 7.636518 -0.636518
90 F 2 7.637176 -0.637176
91 F 2 7.637177 -0.637177
92 F 2 7.620367 -0.620367
93 F 2 7.593645 -0.593645
94 F 2 6.848052 0.151948
95 F 2 7.597341 -0.597341
96 F 2 6.814840 0.185160
97 F 2 6.745987 0.254013
98 F 2 7.574577 -0.574577
99 F 2 6.546853 0.453147
100 F 2 6.808587 0.191413
101 F 2 7.593643 -0.593643
102 F 2 7.597341 -0.597341
103 F 2 6.848053 0.151947
104 F 2 6.814840 0.185160
105 F 2 7.526422 -0.526422
106 F 2 6.751308 0.248692
107 F 2 6.751301 0.248699
108 F 2 6.477725 0.522275
109 Ca 1 10.100497 -0.100497
110 Ca 1 9.038783 0.961217
111 Ca 1 9.244291 0.755709
112 Ca 1 8.948182 1.051818
113 Ca 1 9.412274 0.587726
114 Ca 1 9.493942 0.506058
115 Ca 1 9.244293 0.755707
116 Ca 1 8.948179 1.051821
117 Ca 1 8.792158 1.207842
118 Ca 1 8.754456 1.245544
119 Ca 1 8.789289 1.210711
120 Ca 1 9.272357 0.727643
121 Ca 1 9.412263 0.587737
122 Ca 1 9.493945 0.506055
123 Ca 1 8.789292 1.210708
124 Ca 1 9.272352 0.727648
125 Ca 1 9.001316 0.998684
126 Ca 1 9.617476 0.382524
127 F 2 7.377605 -0.377605
128 F 2 7.544913 -0.544913
129 F 2 7.544908 -0.544908
130 F 2 7.561252 -0.561252
131 F 2 7.550577 -0.550577
132 F 2 7.550923 -0.550923
133 F 2 7.597211 -0.597211
134 F 2 7.558766 -0.558766
135 F 2 7.483024 -0.483024
136 F 2 7.496373 -0.496373
137 F 2 7.567880 -0.567880
138 F 2 7.464875 -0.464875
139 F 2 7.550578 -0.550578
140 F 2 7.597210 -0.597210
141 F 2 7.550920 -0.550920
142 F 2 7.558764 -0.558764
143 F 2 7.602369 -0.602369
144 F 2 7.604192 -0.604192
145 F 2 7.604192 -0.604192
146 F 2 7.608777 -0.608777
147 F 2 7.594668 -0.594668
148 F 2 7.434920 -0.434920
149 F 2 7.583468 -0.583468
150 F 2 7.450092 -0.450092
151 F 2 7.483024 -0.483024
152 F 2 7.567878 -0.567878
153 F 2 7.496373 -0.496373
154 F 2 7.464877 -0.464877
155 F 2 7.594670 -0.594670
156 F 2 7.583468 -0.583468
157 F 2 7.434918 -0.434918
158 F 2 7.450092 -0.450092
159 F 2 7.474920 -0.474920
160 F 2 7.427051 -0.427051
161 F 2 7.427050 -0.427050
162 F 2 7.435569 -0.435569
163 Ca 1 8.889167 1.110833
164 Ca 1 8.889169 1.110831
165 Ca 1 8.983797 1.016203
166 Ca 1 8.861694 1.138306
167 Ca 1 9.577264 0.422736
168 Ca 1 8.966089 1.033911
169 Ca 1 8.861709 1.138291
170 Ca 1 8.983805 1.016195
171 Ca 1 8.829924 1.170076
172 Ca 1 8.829920 1.170080
173 Ca 1 9.030929 0.969071
174 Ca 1 8.765847 1.234153
175 Ca 1 8.966110 1.033890
176 Ca 1 9.577256 0.422744
177 Ca 1 8.765849 1.234151
178 Ca 1 9.030928 0.969072
179 Ca 1 9.142367 0.857633
180 Ca 1 9.142369 0.857631
181 F 2 7.308730 -0.308730
182 F 2 7.460804 -0.460804
183 F 2 7.460793 -0.460793
184 F 2 7.600738 -0.600738
185 F 2 7.472534 -0.472534
186 F 2 7.454353 -0.454353
187 F 2 7.585720 -0.585720
188 F 2 7.601759 -0.601759
189 F 2 7.477651 -0.477651
190 F 2 7.410855 -0.410855
191 F 2 7.570236 -0.570236
192 F 2 7.453868 -0.453868
193 F 2 7.472535 -0.472535
194 F 2 7.585720 -0.585720
195 F 2 7.454316 -0.454316
196 F 2 7.601754 -0.601754
197 F 2 7.603590 -0.603590
198 F 2 7.596663 -0.596663
199 F 2 7.596661 -0.596661
200 F 2 7.602679 -0.602679
201 F 2 7.600425 -0.600425
202 F 2 7.424322 -0.424322
203 F 2 7.603059 -0.603059
204 F 2 7.447603 -0.447603
205 F 2 7.477640 -0.477640
206 F 2 7.570233 -0.570233
207 F 2 7.410850 -0.410850
208 F 2 7.453866 -0.453866
209 F 2 7.600424 -0.600424
210 F 2 7.603065 -0.603065
211 F 2 7.424326 -0.424326
212 F 2 7.447626 -0.447626
213 F 2 7.512062 -0.512062
214 F 2 7.429875 -0.429875
215 F 2 7.429873 -0.429873
216 F 2 7.405131 -0.405131
217 Ca 1 9.186509 0.813491
218 Ca 1 8.770442 1.229558
219 Ca 1 8.990235 1.009765
220 Ca 1 8.806993 1.193007
221 Ca 1 9.086230 0.913770
222 Ca 1 9.127889 0.872111
223 Ca 1 8.990261 1.009739
224 Ca 1 8.806996 1.193004
225 Ca 1 8.794162 1.205838
226 Ca 1 8.802058 1.197942
227 Ca 1 8.805022 1.194978
228 Ca 1 8.971692 1.028308
229 Ca 1 9.086330 0.913670
230 Ca 1 9.127921 0.872079
231 Ca 1 8.805043 1.194957
232 Ca 1 8.971749 1.028251
233 Ca 1 8.834128 1.165872
234 Ca 1 9.240739 0.759261
235 F 2 7.103539 -0.103539
236 F 2 7.340324 -0.340324
237 F 2 7.340549 -0.340549
238 F 2 7.515992 -0.515992
239 F 2 7.380382 -0.380382
240 F 2 7.347610 -0.347610
241 F 2 7.605227 -0.605227
242 F 2 7.598016 -0.598016
243 F 2 7.488783 -0.488783
244 F 2 7.388875 -0.388875
245 F 2 7.586143 -0.586143
246 F 2 7.433669 -0.433669
247 F 2 7.380371 -0.380371
248 F 2 7.605218 -0.605218
249 F 2 7.348062 -0.348062
250 F 2 7.598013 -0.598013
251 F 2 7.592223 -0.592223
252 F 2 7.602960 -0.602960
253 F 2 7.602958 -0.602958
254 F 2 7.587767 -0.587767
255 F 2 7.571043 -0.571043
256 F 2 7.451362 -0.451362
257 F 2 7.592832 -0.592832
258 F 2 7.414073 -0.414073
259 F 2 7.488788 -0.488788
260 F 2 7.586139 -0.586139
261 F 2 7.388866 -0.388866
262 F 2 7.433586 -0.433586
263 F 2 7.571034 -0.571034
264 F 2 7.592836 -0.592836
265 F 2 7.451368 -0.451368
266 F 2 7.413782 -0.413782
267 F 2 7.573134 -0.573134
268 F 2 7.498141 -0.498141
269 F 2 7.498149 -0.498149
270 F 2 7.486246 -0.486246
271 Ca 1 8.970368 1.029632
272 Ca 1 8.970351 1.029649
273 Ca 1 8.941936 1.058064
274 Ca 1 8.750761 1.249239
275 Ca 1 9.064734 0.935266
276 Ca 1 8.800265 1.199735
277 Ca 1 8.750760 1.249240
278 Ca 1 8.941983 1.058017
279 Ca 1 8.798978 1.201022
280 Ca 1 8.798980 1.201020
281 Ca 1 8.903524 1.096476
282 Ca 1 8.831830 1.168170
283 Ca 1 8.800225 1.199775
284 Ca 1 9.064731 0.935269
285 Ca 1 8.831825 1.168175
286 Ca 1 8.903511 1.096489
287 Ca 1 8.837269 1.162731
288 Ca 1 8.837266 1.162734
289 F 2 6.896785 0.103215
290 F 2 7.251649 -0.251649
291 F 2 7.251656 -0.251656
292 F 2 7.486311 -0.486311
293 F 2 7.286197 -0.286197
294 F 2 7.347321 -0.347321
295 F 2 7.428284 -0.428284
296 F 2 7.451193 -0.451193
297 F 2 7.411998 -0.411998
298 F 2 7.150586 -0.150586
299 F 2 7.503086 -0.503086
300 F 2 7.374359 -0.374359
301 F 2 7.286195 -0.286195
302 F 2 7.428287 -0.428287
303 F 2 7.347287 -0.347287
304 F 2 7.451191 -0.451191
305 F 2 7.467405 -0.467405
306 F 2 7.485794 -0.485794
307 F 2 7.485787 -0.485787
308 F 2 7.547780 -0.547780
309 F 2 7.535101 -0.535101
310 F 2 7.288609 -0.288609
311 F 2 7.518476 -0.518476
312 F 2 7.311618 -0.311618
313 F 2 7.411964 -0.411964
314 F 2 7.503076 -0.503076
315 F 2 7.150609 -0.150609
316 F 2 7.374362 -0.374362
317 F 2 7.535102 -0.535102
318 F 2 7.518478 -0.518478
319 F 2 7.288606 -0.288606
320 F 2 7.311629 -0.311629
321 F 2 7.535419 -0.535419
322 F 2 7.350490 -0.350490
323 F 2 7.350529 -0.350529
324 F 2 7.261339 -0.261339
# Total charge 2592.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.325 -1.325
2 Ca 1 10.000 10.825 -0.825
3 Ca 1 10.000 10.680 -0.680
4 Ca 1 10.000 10.563 -0.563
5 Ca 1 10.000 10.473 -0.473
6 Ca 1 10.000 10.539 -0.539
7 Ca 1 10.000 10.680 -0.680
8 Ca 1 10.000 10.563 -0.563
9 Ca 1 10.000 10.318 -0.318
10 Ca 1 10.000 10.328 -0.328
11 Ca 1 10.000 10.342 -0.342
12 Ca 1 10.000 10.533 -0.533
13 Ca 1 10.000 10.473 -0.473
14 Ca 1 10.000 10.539 -0.539
15 Ca 1 10.000 10.342 -0.342
16 Ca 1 10.000 10.533 -0.533
17 Ca 1 10.000 10.294 -0.294
18 Ca 1 10.000 10.991 -0.991
19 F 2 7.000 6.178 0.822
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.375 0.625
25 F 2 7.000 6.646 0.354
26 F 2 7.000 6.647 0.353
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.577 0.423
30 F 2 7.000 6.259 0.741
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.646 0.354
33 F 2 7.000 6.375 0.625
34 F 2 7.000 6.647 0.353
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.646 0.354
39 F 2 7.000 6.577 0.423
40 F 2 7.000 6.257 0.743
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.260 0.740
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.577 0.423
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.259 0.741
47 F 2 7.000 6.577 0.423
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.257 0.743
50 F 2 7.000 6.260 0.740
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.165 0.835
53 F 2 7.000 6.165 0.835
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.816 -1.816
56 Ca 1 10.000 11.816 -1.816
57 Ca 1 10.000 11.317 -1.317
58 Ca 1 10.000 11.130 -1.130
59 Ca 1 10.000 11.956 -1.956
60 Ca 1 10.000 11.082 -1.082
61 Ca 1 10.000 11.130 -1.130
62 Ca 1 10.000 11.317 -1.317
63 Ca 1 10.000 10.701 -0.701
64 Ca 1 10.000 10.701 -0.701
65 Ca 1 10.000 11.076 -1.076
66 Ca 1 10.000 10.666 -0.666
67 Ca 1 10.000 11.082 -1.082
68 Ca 1 10.000 11.956 -1.956
69 Ca 1 10.000 10.666 -0.666
70 Ca 1 10.000 11.076 -1.076
71 Ca 1 10.000 10.920 -0.920
72 Ca 1 10.000 10.920 -0.920
73 F 2 7.000 6.270 0.730
74 F 2 7.000 6.447 0.553
75 F 2 7.000 6.447 0.553
76 F 2 7.000 6.621 0.379
77 F 2 7.000 6.479 0.521
78 F 2 7.000 6.447 0.553
79 F 2 7.000 6.636 0.364
80 F 2 7.000 6.571 0.429
81 F 2 7.000 6.372 0.628
82 F 2 7.000 6.161 0.839
83 F 2 7.000 6.478 0.522
84 F 2 7.000 6.312 0.688
85 F 2 7.000 6.479 0.521
86 F 2 7.000 6.636 0.364
87 F 2 7.000 6.447 0.553
88 F 2 7.000 6.571 0.429
89 F 2 7.000 6.624 0.376
90 F 2 7.000 6.627 0.373
91 F 2 7.000 6.627 0.373
92 F 2 7.000 6.599 0.401
93 F 2 7.000 6.490 0.510
94 F 2 7.000 6.312 0.688
95 F 2 7.000 6.465 0.535
96 F 2 7.000 6.301 0.699
97 F 2 7.000 6.372 0.628
98 F 2 7.000 6.478 0.522
99 F 2 7.000 6.161 0.839
100 F 2 7.000 6.312 0.688
101 F 2 7.000 6.490 0.510
102 F 2 7.000 6.465 0.535
103 F 2 7.000 6.312 0.688
104 F 2 7.000 6.301 0.699
105 F 2 7.000 6.428 0.572
106 F 2 7.000 6.276 0.724
107 F 2 7.000 6.276 0.724
108 F 2 7.000 6.084 0.916
109 Ca 1 10.000 11.034 -1.034
110 Ca 1 10.000 11.232 -1.232
111 Ca 1 10.000 10.865 -0.865
112 Ca 1 10.000 11.027 -1.027
113 Ca 1 10.000 10.837 -0.837
114 Ca 1 10.000 11.265 -1.265
115 Ca 1 10.000 10.865 -0.865
116 Ca 1 10.000 11.027 -1.027
117 Ca 1 10.000 10.829 -0.829
118 Ca 1 10.000 10.732 -0.732
119 Ca 1 10.000 10.699 -0.699
120 Ca 1 10.000 10.888 -0.888
121 Ca 1 10.000 10.837 -0.837
122 Ca 1 10.000 11.265 -1.265
123 Ca 1 10.000 10.699 -0.699
124 Ca 1 10.000 10.888 -0.888
125 Ca 1 10.000 10.746 -0.746
126 Ca 1 10.000 10.736 -0.736
127 F 2 7.000 6.809 0.191
128 F 2 7.000 6.827 0.173
129 F 2 7.000 6.827 0.173
130 F 2 7.000 6.499 0.501
131 F 2 7.000 6.906 0.094
132 F 2 7.000 6.852 0.148
133 F 2 7.000 6.532 0.468
134 F 2 7.000 6.500 0.500
135 F 2 7.000 6.770 0.230
136 F 2 7.000 6.765 0.235
137 F 2 7.000 6.473 0.527
138 F 2 7.000 6.526 0.474
139 F 2 7.000 6.906 0.094
140 F 2 7.000 6.532 0.468
141 F 2 7.000 6.852 0.148
142 F 2 7.000 6.500 0.500
143 F 2 7.000 6.607 0.393
144 F 2 7.000 6.584 0.416
145 F 2 7.000 6.584 0.416
146 F 2 7.000 6.585 0.415
147 F 2 7.000 6.509 0.491
148 F 2 7.000 6.536 0.464
149 F 2 7.000 6.499 0.501
150 F 2 7.000 6.599 0.401
151 F 2 7.000 6.770 0.230
152 F 2 7.000 6.473 0.527
153 F 2 7.000 6.765 0.235
154 F 2 7.000 6.526 0.474
155 F 2 7.000 6.509 0.491
156 F 2 7.000 6.499 0.501
157 F 2 7.000 6.536 0.464
158 F 2 7.000 6.599 0.401
159 F 2 7.000 6.412 0.588
160 F 2 7.000 6.422 0.578
161 F 2 7.000 6.422 0.578
162 F 2 7.000 6.441 0.559
163 Ca 1 10.000 10.622 -0.622
164 Ca 1 10.000 10.622 -0.622
165 Ca 1 10.000 10.784 -0.784
166 Ca 1 10.000 11.081 -1.081
167 Ca 1 10.000 10.657 -0.657
168 Ca 1 10.000 11.107 -1.107
169 Ca 1 10.000 11.081 -1.081
170 Ca 1 10.000 10.784 -0.784
171 Ca 1 10.000 10.857 -0.857
172 Ca 1 10.000 10.857 -0.857
173 Ca 1 10.000 10.916 -0.916
174 Ca 1 10.000 10.799 -0.799
175 Ca 1 10.000 11.107 -1.107
176 Ca 1 10.000 10.657 -0.657
177 Ca 1 10.000 10.799 -0.799
178 Ca 1 10.000 10.916 -0.916
179 Ca 1 10.000 10.697 -0.697
180 Ca 1 10.000 10.697 -0.697
181 F 2 7.000 6.712 0.288
182 F 2 7.000 6.771 0.229
183 F 2 7.000 6.771 0.229
184 F 2 7.000 6.540 0.460
185 F 2 7.000 6.767 0.233
186 F 2 7.000 6.823 0.177
187 F 2 7.000 6.537 0.463
188 F 2 7.000 6.548 0.452
189 F 2 7.000 6.644 0.356
190 F 2 7.000 6.604 0.396
191 F 2 7.000 6.525 0.475
192 F 2 7.000 6.478 0.522
193 F 2 7.000 6.767 0.233
194 F 2 7.000 6.537 0.463
195 F 2 7.000 6.823 0.177
196 F 2 7.000 6.548 0.452
197 F 2 7.000 6.608 0.392
198 F 2 7.000 6.587 0.413
199 F 2 7.000 6.587 0.413
200 F 2 7.000 6.572 0.428
201 F 2 7.000 6.533 0.467
202 F 2 7.000 6.523 0.477
203 F 2 7.000 6.544 0.456
204 F 2 7.000 6.537 0.463
205 F 2 7.000 6.644 0.356
206 F 2 7.000 6.525 0.475
207 F 2 7.000 6.604 0.396
208 F 2 7.000 6.478 0.522
209 F 2 7.000 6.533 0.467
210 F 2 7.000 6.544 0.456
211 F 2 7.000 6.523 0.477
212 F 2 7.000 6.537 0.463
213 F 2 7.000 6.474 0.526
214 F 2 7.000 6.446 0.554
215 F 2 7.000 6.446 0.554
216 F 2 7.000 6.445 0.555
217 Ca 1 10.000 10.705 -0.705
218 Ca 1 10.000 11.248 -1.248
219 Ca 1 10.000 10.848 -0.848
220 Ca 1 10.000 11.070 -1.070
221 Ca 1 10.000 10.932 -0.932
222 Ca 1 10.000 11.050 -1.050
223 Ca 1 10.000 10.848 -0.848
224 Ca 1 10.000 11.070 -1.070
225 Ca 1 10.000 10.873 -0.873
226 Ca 1 10.000 10.767 -0.767
227 Ca 1 10.000 10.822 -0.822
228 Ca 1 10.000 10.818 -0.818
229 Ca 1 10.000 10.932 -0.932
230 Ca 1 10.000 11.050 -1.050
231 Ca 1 10.000 10.822 -0.822
232 Ca 1 10.000 10.818 -0.818
233 Ca 1 10.000 10.816 -0.816
234 Ca 1 10.000 10.236 -0.236
235 F 2 7.000 6.754 0.246
236 F 2 7.000 6.733 0.267
237 F 2 7.000 6.733 0.267
238 F 2 7.000 6.628 0.372
239 F 2 7.000 6.770 0.230
240 F 2 7.000 6.694 0.306
241 F 2 7.000 6.646 0.354
242 F 2 7.000 6.579 0.421
243 F 2 7.000 6.807 0.193
244 F 2 7.000 6.600 0.400
245 F 2 7.000 6.510 0.490
246 F 2 7.000 6.507 0.493
247 F 2 7.000 6.770 0.230
248 F 2 7.000 6.646 0.354
249 F 2 7.000 6.694 0.306
250 F 2 7.000 6.579 0.421
251 F 2 7.000 6.629 0.371
252 F 2 7.000 6.626 0.374
253 F 2 7.000 6.626 0.374
254 F 2 7.000 6.578 0.422
255 F 2 7.000 6.540 0.460
256 F 2 7.000 6.555 0.445
257 F 2 7.000 6.551 0.449
258 F 2 7.000 6.600 0.400
259 F 2 7.000 6.807 0.193
260 F 2 7.000 6.510 0.490
261 F 2 7.000 6.600 0.400
262 F 2 7.000 6.507 0.493
263 F 2 7.000 6.540 0.460
264 F 2 7.000 6.551 0.449
265 F 2 7.000 6.555 0.445
266 F 2 7.000 6.600 0.400
267 F 2 7.000 6.591 0.409
268 F 2 7.000 6.537 0.463
269 F 2 7.000 6.537 0.463
270 F 2 7.000 6.540 0.460
271 Ca 1 10.000 11.121 -1.121
272 Ca 1 10.000 11.121 -1.121
273 Ca 1 10.000 11.154 -1.154
274 Ca 1 10.000 10.933 -0.933
275 Ca 1 10.000 10.992 -0.992
276 Ca 1 10.000 10.941 -0.941
277 Ca 1 10.000 10.933 -0.933
278 Ca 1 10.000 11.155 -1.155
279 Ca 1 10.000 10.910 -0.910
280 Ca 1 10.000 10.910 -0.910
281 Ca 1 10.000 10.947 -0.947
282 Ca 1 10.000 10.908 -0.908
283 Ca 1 10.000 10.941 -0.941
284 Ca 1 10.000 10.992 -0.992
285 Ca 1 10.000 10.908 -0.908
286 Ca 1 10.000 10.947 -0.947
287 Ca 1 10.000 10.645 -0.645
288 Ca 1 10.000 10.645 -0.645
289 F 2 7.000 6.841 0.159
290 F 2 7.000 6.679 0.321
291 F 2 7.000 6.679 0.321
292 F 2 7.000 6.736 0.264
293 F 2 7.000 6.650 0.350
294 F 2 7.000 6.668 0.332
295 F 2 7.000 6.682 0.318
296 F 2 7.000 6.704 0.296
297 F 2 7.000 6.616 0.384
298 F 2 7.000 6.665 0.335
299 F 2 7.000 6.605 0.395
300 F 2 7.000 6.718 0.282
301 F 2 7.000 6.650 0.350
302 F 2 7.000 6.682 0.318
303 F 2 7.000 6.668 0.332
304 F 2 7.000 6.704 0.296
305 F 2 7.000 6.698 0.302
306 F 2 7.000 6.712 0.288
307 F 2 7.000 6.712 0.288
308 F 2 7.000 6.758 0.242
309 F 2 7.000 6.603 0.397
310 F 2 7.000 6.710 0.290
311 F 2 7.000 6.613 0.387
312 F 2 7.000 6.738 0.262
313 F 2 7.000 6.616 0.384
314 F 2 7.000 6.605 0.395
315 F 2 7.000 6.665 0.335
316 F 2 7.000 6.718 0.282
317 F 2 7.000 6.603 0.397
318 F 2 7.000 6.613 0.387
319 F 2 7.000 6.710 0.290
320 F 2 7.000 6.738 0.262
321 F 2 7.000 6.471 0.529
322 F 2 7.000 6.769 0.231
323 F 2 7.000 6.769 0.231
324 F 2 7.000 6.666 0.334
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9157.499247528387059
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -9157.4992475284
Real energy change = -1.3562204266
Predicted change in energy = -1.4174221351
Scaling factor = 0.2398329944
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 67161.786
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.0840056834
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.1199074717
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0251011054
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Step is scaled; Scaling factor = 0.23282
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 215.2 1.33165130 -9158.9663887548 -9.16E+03
2 Broy./Diag. 0.10E+00 214.7 1.44275479 -9190.5091119711 -3.15E+01
3 Broy./Diag. 0.10E+00 214.7 1.38005992 -9148.2266241148 4.23E+01
4 Broy./Diag. 0.10E+00 214.6 1.38067000 -9167.3071118865 -1.91E+01
5 Broy./Diag. 0.10E+00 214.7 0.52210309 -9158.0434767906 9.26E+00
6 Broy./Diag. 0.10E+00 214.4 0.55089832 -9161.8559047190 -3.81E+00
7 Broy./Diag. 0.10E+00 214.6 0.55621048 -9158.9959993808 2.86E+00
8 Broy./Diag. 0.10E+00 214.4 0.68904766 -9164.2508718749 -5.25E+00
9 Broy./Diag. 0.10E+00 214.5 0.47269748 -9166.6111248250 -2.36E+00
10 Broy./Diag. 0.10E+00 214.3 0.36675761 -9162.2416376441 4.37E+00
11 Broy./Diag. 0.10E+00 214.8 0.97026781 -9162.9811928699 -7.40E-01
12 Broy./Diag. 0.10E+00 214.5 0.73167228 -9167.3061470495 -4.32E+00
13 Broy./Diag. 0.10E+00 214.3 0.18074924 -9163.5071767769 3.80E+00
14 Broy./Diag. 0.10E+00 214.4 0.17568356 -9160.2288994503 3.28E+00
15 Broy./Diag. 0.10E+00 214.5 0.37104354 -9161.0886304594 -8.60E-01
16 Broy./Diag. 0.10E+00 215.2 0.41730018 -9160.8223906689 2.66E-01
17 Broy./Diag. 0.10E+00 214.4 0.43348635 -9160.2606872602 5.62E-01
18 Broy./Diag. 0.10E+00 214.3 0.16511492 -9160.0459337204 2.15E-01
19 Broy./Diag. 0.10E+00 214.3 0.10123916 -9159.1126891943 9.33E-01
20 Broy./Diag. 0.10E+00 214.2 0.11223259 -9159.2911592895 -1.78E-01
21 Broy./Diag. 0.10E+00 215.5 0.03954783 -9159.2076568590 8.35E-02
22 Broy./Diag. 0.10E+00 215.6 0.13415896 -9158.8857011466 3.22E-01
23 Broy./Diag. 0.10E+00 215.4 0.12362516 -9158.6847286165 2.01E-01
24 Broy./Diag. 0.10E+00 215.5 0.04649195 -9158.8275267873 -1.43E-01
25 Broy./Diag. 0.10E+00 215.6 0.04756516 -9159.0501608825 -2.23E-01
26 Broy./Diag. 0.10E+00 215.7 0.10423747 -9159.0561705911 -6.01E-03
27 Broy./Diag. 0.10E+00 215.5 0.11214172 -9158.9747081131 8.15E-02
28 Broy./Diag. 0.10E+00 215.5 0.11793748 -9158.8727388085 1.02E-01
29 Broy./Diag. 0.10E+00 215.6 0.08437320 -9159.0612492324 -1.89E-01
30 Broy./Diag. 0.10E+00 215.5 0.05111454 -9159.1886922968 -1.27E-01
31 Broy./Diag. 0.10E+00 215.6 0.04130636 -9159.0141345711 1.75E-01
32 Broy./Diag. 0.10E+00 215.7 0.02184111 -9159.1505501596 -1.36E-01
33 Broy./Diag. 0.10E+00 215.5 0.03386362 -9159.0298571280 1.21E-01
34 Broy./Diag. 0.10E+00 215.6 0.02839704 -9159.1378879793 -1.08E-01
35 Broy./Diag. 0.10E+00 215.4 0.02542459 -9159.1853770882 -4.75E-02
36 Broy./Diag. 0.10E+00 215.1 0.03036507 -9159.0271890852 1.58E-01
37 Broy./Diag. 0.10E+00 214.6 0.03641397 -9158.9736319989 5.36E-02
38 Broy./Diag. 0.10E+00 214.6 0.04374644 -9159.0107686233 -3.71E-02
39 Broy./Diag. 0.10E+00 214.6 0.07103539 -9158.9542647019 5.65E-02
40 Broy./Diag. 0.10E+00 214.6 0.03292608 -9158.8790248003 7.52E-02
41 Broy./Diag. 0.10E+00 214.9 0.03072267 -9158.7240986460 1.55E-01
42 Broy./Diag. 0.10E+00 214.5 0.01264085 -9158.8611741097 -1.37E-01
43 Broy./Diag. 0.10E+00 214.2 0.03106412 -9158.7944493505 6.67E-02
44 Broy./Diag. 0.10E+00 214.5 0.03264368 -9158.7268350185 6.76E-02
45 Broy./Diag. 0.10E+00 214.6 0.02011625 -9158.6658756741 6.10E-02
46 Broy./Diag. 0.10E+00 214.2 0.01215287 -9158.6287896420 3.71E-02
47 Broy./Diag. 0.10E+00 214.6 0.02619206 -9158.6437754057 -1.50E-02
48 Broy./Diag. 0.10E+00 214.7 0.03367124 -9158.6431528584 6.23E-04
49 Broy./Diag. 0.10E+00 214.6 0.04250228 -9158.5441257208 9.90E-02
50 Broy./Diag. 0.10E+00 214.3 0.03839782 -9158.5094560287 3.47E-02
51 Broy./Diag. 0.10E+00 214.7 0.02044381 -9158.5071348749 2.32E-03
52 Broy./Diag. 0.10E+00 215.0 0.01254210 -9158.5998292218 -9.27E-02
53 Broy./Diag. 0.10E+00 214.6 0.02018562 -9158.5185098072 8.13E-02
54 Broy./Diag. 0.10E+00 214.4 0.02285441 -9158.4616130413 5.69E-02
55 Broy./Diag. 0.10E+00 214.7 0.01530210 -9158.4860459772 -2.44E-02
56 Broy./Diag. 0.10E+00 214.9 0.01095128 -9158.4875711181 -1.53E-03
57 Broy./Diag. 0.10E+00 214.8 0.00805234 -9158.5227700725 -3.52E-02
58 Broy./Diag. 0.10E+00 214.9 0.02779836 -9158.4963292988 2.64E-02
59 Broy./Diag. 0.10E+00 214.9 0.03248836 -9158.4189060457 7.74E-02
60 Broy./Diag. 0.10E+00 214.7 0.03242143 -9158.4337060577 -1.48E-02
61 Broy./Diag. 0.10E+00 215.1 0.00801267 -9158.4910144416 -5.73E-02
62 Broy./Diag. 0.10E+00 214.7 0.00825811 -9158.5110618848 -2.00E-02
63 Broy./Diag. 0.10E+00 214.8 0.00902442 -9158.4571882578 5.39E-02
64 Broy./Diag. 0.10E+00 214.7 0.01090529 -9158.4392498486 1.79E-02
65 Broy./Diag. 0.10E+00 214.5 0.00788569 -9158.4726559492 -3.34E-02
66 Broy./Diag. 0.10E+00 214.5 0.00600011 -9158.4760692231 -3.41E-03
67 Broy./Diag. 0.10E+00 214.7 0.00521378 -9158.4835999955 -7.53E-03
68 Broy./Diag. 0.10E+00 214.6 0.01673451 -9158.4507941754 3.28E-02
69 Broy./Diag. 0.10E+00 214.8 0.01814286 -9158.4112966243 3.95E-02
70 Broy./Diag. 0.10E+00 214.8 0.01511596 -9158.4451702601 -3.39E-02
71 Broy./Diag. 0.10E+00 214.4 0.00722464 -9158.4704388254 -2.53E-02
72 Broy./Diag. 0.10E+00 215.0 0.00564330 -9158.4684372177 2.00E-03
73 Broy./Diag. 0.10E+00 214.7 0.00404788 -9158.4338206534 3.46E-02
74 Broy./Diag. 0.10E+00 214.5 0.00802896 -9158.4418979832 -8.08E-03
75 Broy./Diag. 0.10E+00 214.8 0.00651226 -9158.4661389521 -2.42E-02
76 Broy./Diag. 0.10E+00 214.6 0.00507834 -9158.4591383342 7.00E-03
77 Broy./Diag. 0.10E+00 214.9 0.00440590 -9158.4646573362 -5.52E-03
78 Broy./Diag. 0.10E+00 214.8 0.00708258 -9158.4436341376 2.10E-02
79 Broy./Diag. 0.10E+00 214.7 0.01136058 -9158.4417306285 1.90E-03
80 Broy./Diag. 0.10E+00 214.7 0.01182929 -9158.4660179311 -2.43E-02
81 Broy./Diag. 0.10E+00 215.7 0.00809764 -9158.4780916061 -1.21E-02
82 Broy./Diag. 0.10E+00 215.8 0.00318885 -9158.4645447771 1.35E-02
83 Broy./Diag. 0.10E+00 215.8 0.00380343 -9158.4582594358 6.29E-03
84 Broy./Diag. 0.10E+00 284.4 0.00639133 -9158.4720153801 -1.38E-02
85 Broy./Diag. 0.10E+00 389.8 0.00465800 -9158.4854775837 -1.35E-02
86 Broy./Diag. 0.10E+00 382.3 0.00276478 -9158.4730956363 1.24E-02
87 Broy./Diag. 0.10E+00 367.9 0.00287991 -9158.4847088917 -1.16E-02
88 Broy./Diag. 0.10E+00 366.5 0.00307141 -9158.4767779577 7.93E-03
89 Broy./Diag. 0.10E+00 366.6 0.00675681 -9158.4840343139 -7.26E-03
90 Broy./Diag. 0.10E+00 391.4 0.00672894 -9158.4941906146 -1.02E-02
91 Broy./Diag. 0.10E+00 818.9 0.00561669 -9158.4937390853 4.52E-04
92 Broy./Diag. 0.10E+00 1292.7 0.00275862 -9158.4879890802 5.75E-03
93 Broy./Diag. 0.10E+00 1300.3 0.00317367 -9158.4935196941 -5.53E-03
94 Broy./Diag. 0.10E+00 654.6 0.00386637 -9158.5058406037 -1.23E-02
95 Broy./Diag. 0.10E+00 594.0 0.00300349 -9158.4998532576 5.99E-03
96 Broy./Diag. 0.10E+00 610.7 0.00210694 -9158.4963376090 3.52E-03
97 Broy./Diag. 0.10E+00 625.1 0.00218452 -9158.5121125468 -1.58E-02
98 Broy./Diag. 0.10E+00 498.4 0.00210451 -9158.5052574806 6.86E-03
99 Broy./Diag. 0.10E+00 428.3 0.00438287 -9158.5103412632 -5.08E-03
100 Broy./Diag. 0.10E+00 226.4 0.00488031 -9158.5132751745 -2.93E-03
101 Broy./Diag. 0.10E+00 215.2 0.00476662 -9158.5154332188 -2.16E-03
102 Broy./Diag. 0.10E+00 218.2 0.00309274 -9158.5181803563 -2.75E-03
103 Broy./Diag. 0.10E+00 216.7 0.00189133 -9158.5252381813 -7.06E-03
104 Broy./Diag. 0.10E+00 327.1 0.00272427 -9158.5240370433 1.20E-03
105 Broy./Diag. 0.10E+00 284.9 0.00342305 -9158.5165149640 7.52E-03
106 Broy./Diag. 0.10E+00 307.7 0.00179392 -9158.5242255458 -7.71E-03
107 Broy./Diag. 0.10E+00 269.7 0.00162503 -9158.5365339787 -1.23E-02
108 Broy./Diag. 0.10E+00 262.0 0.00177855 -9158.5246704983 1.19E-02
109 Broy./Diag. 0.10E+00 259.8 0.00381667 -9158.5276926518 -3.02E-03
110 Broy./Diag. 0.10E+00 257.0 0.00400431 -9158.5311513825 -3.46E-03
111 Broy./Diag. 0.10E+00 240.1 0.00362569 -9158.5376166885 -6.47E-03
112 Broy./Diag. 0.10E+00 226.7 0.00263374 -9158.5399654581 -2.35E-03
113 Broy./Diag. 0.10E+00 313.8 0.00145298 -9158.5389233760 1.04E-03
114 Broy./Diag. 0.10E+00 310.6 0.00165870 -9158.5362950225 2.63E-03
115 Broy./Diag. 0.10E+00 332.1 0.00327591 -9158.5357626331 5.32E-04
116 Broy./Diag. 0.10E+00 265.9 0.00172862 -9158.5466665494 -1.09E-02
117 Broy./Diag. 0.10E+00 267.1 0.00120964 -9158.5487433358 -2.08E-03
118 Broy./Diag. 0.10E+00 267.0 0.00145730 -9158.5370991973 1.16E-02
119 Broy./Diag. 0.10E+00 253.8 0.00299810 -9158.5422670339 -5.17E-03
120 Broy./Diag. 0.10E+00 292.9 0.00318926 -9158.5482243925 -5.96E-03
121 Broy./Diag. 0.10E+00 316.0 0.00339139 -9158.5522208924 -4.00E-03
122 Broy./Diag. 0.10E+00 333.8 0.00234147 -9158.5498745652 2.35E-03
123 Broy./Diag. 0.10E+00 265.2 0.00126394 -9158.5469519135 2.92E-03
124 Broy./Diag. 0.10E+00 266.3 0.00134652 -9158.5507412031 -3.79E-03
125 Broy./Diag. 0.10E+00 268.0 0.00285653 -9158.5508440222 -1.03E-04
126 Broy./Diag. 0.10E+00 258.0 0.00232674 -9158.5578181527 -6.97E-03
127 Broy./Diag. 0.10E+00 322.0 0.00117070 -9158.5534530765 4.37E-03
128 Broy./Diag. 0.10E+00 412.1 0.00110820 -9158.5502207400 3.23E-03
129 Broy./Diag. 0.10E+00 441.0 0.00265699 -9158.5553317215 -5.11E-03
130 Broy./Diag. 0.10E+00 439.8 0.00312333 -9158.5596186427 -4.29E-03
131 Broy./Diag. 0.10E+00 399.5 0.00292070 -9158.5590457948 5.73E-04
132 Broy./Diag. 0.10E+00 376.6 0.00203811 -9158.5552439372 3.80E-03
133 Broy./Diag. 0.10E+00 434.8 0.00115364 -9158.5566477496 -1.40E-03
134 Broy./Diag. 0.10E+00 457.0 0.00136105 -9158.5606498205 -4.00E-03
135 Broy./Diag. 0.10E+00 428.5 0.00212243 -9158.5573315868 3.32E-03
136 Broy./Diag. 0.10E+00 410.0 0.00223030 -9158.5613311011 -4.00E-03
137 Broy./Diag. 0.10E+00 398.1 0.00112265 -9158.5563956878 4.94E-03
138 Broy./Diag. 0.10E+00 359.3 0.00115787 -9158.5580112185 -1.62E-03
139 Broy./Diag. 0.10E+00 358.9 0.00180610 -9158.5612633233 -3.25E-03
140 Broy./Diag. 0.10E+00 336.2 0.00242601 -9158.5609613445 3.02E-04
141 Broy./Diag. 0.10E+00 281.3 0.00218915 -9158.5583498996 2.61E-03
142 Broy./Diag. 0.10E+00 266.7 0.00184139 -9158.5578639775 4.86E-04
143 Broy./Diag. 0.10E+00 259.8 0.00114461 -9158.5599524154 -2.09E-03
144 Broy./Diag. 0.10E+00 261.1 0.00104719 -9158.5609380109 -9.86E-04
145 Broy./Diag. 0.10E+00 250.8 0.00142794 -9158.5559050587 5.03E-03
146 Broy./Diag. 0.10E+00 227.3 0.00189668 -9158.5610443881 -5.14E-03
147 Broy./Diag. 0.10E+00 310.8 0.00089735 -9158.5575139089 3.53E-03
148 Broy./Diag. 0.10E+00 304.0 0.00100080 -9158.5589798520 -1.47E-03
149 Broy./Diag. 0.10E+00 334.1 0.00111946 -9158.5589818889 -2.04E-06
150 Broy./Diag. 0.10E+00 265.8 0.00183413 -9158.5574013560 1.58E-03
151 Broy./Diag. 0.10E+00 380.4 0.00167808 -9158.5564333617 9.68E-04
152 Broy./Diag. 0.10E+00 464.9 0.00147209 -9158.5574170403 -9.84E-04
153 Broy./Diag. 0.10E+00 426.4 0.00106416 -9158.5580539695 -6.37E-04
154 Broy./Diag. 0.10E+00 456.2 0.00082606 -9158.5562082735 1.85E-03
155 Broy./Diag. 0.10E+00 495.7 0.00081855 -9158.5532625040 2.95E-03
156 Broy./Diag. 0.10E+00 463.2 0.00143668 -9158.5589476519 -5.69E-03
157 Broy./Diag. 0.10E+00 478.3 0.00081932 -9158.5553087156 3.64E-03
158 Broy./Diag. 0.10E+00 449.6 0.00074716 -9158.5547797316 5.29E-04
159 Broy./Diag. 0.10E+00 539.2 0.00076832 -9158.5548028371 -2.31E-05
160 Broy./Diag. 0.10E+00 567.8 0.00137650 -9158.5540468750 7.56E-04
161 Broy./Diag. 0.10E+00 463.6 0.00131178 -9158.5541948704 -1.48E-04
162 Broy./Diag. 0.10E+00 479.3 0.00129641 -9158.5542702916 -7.54E-05
163 Broy./Diag. 0.10E+00 474.7 0.00099608 -9158.5533918474 8.78E-04
164 Broy./Diag. 0.10E+00 533.4 0.00062302 -9158.5517943186 1.60E-03
165 Broy./Diag. 0.10E+00 553.0 0.00063553 -9158.5512972200 4.97E-04
166 Broy./Diag. 0.10E+00 483.4 0.00116575 -9158.5549015915 -3.60E-03
167 Broy./Diag. 0.10E+00 490.2 0.00086898 -9158.5506087588 4.29E-03
168 Broy./Diag. 0.10E+00 464.2 0.00050032 -9158.5496709835 9.38E-04
169 Broy./Diag. 0.10E+00 560.7 0.00058444 -9158.5509105053 -1.24E-03
170 Broy./Diag. 0.10E+00 564.1 0.00120525 -9158.5505759543 3.35E-04
171 Broy./Diag. 0.10E+00 472.9 0.00118541 -9158.5502065583 3.69E-04
172 Broy./Diag. 0.10E+00 487.9 0.00124302 -9158.5490089577 1.20E-03
173 Broy./Diag. 0.10E+00 449.6 0.00095258 -9158.5480555211 9.53E-04
174 Broy./Diag. 0.10E+00 561.2 0.00054100 -9158.5477572187 2.98E-04
175 Broy./Diag. 0.10E+00 557.3 0.00057126 -9158.5478095105 -5.23E-05
176 Broy./Diag. 0.10E+00 474.0 0.00100391 -9158.5487117550 -9.02E-04
177 Broy./Diag. 0.10E+00 483.3 0.00098328 -9158.5449183438 3.79E-03
178 Broy./Diag. 0.10E+00 465.3 0.00034896 -9158.5451352042 -2.17E-04
179 Broy./Diag. 0.10E+00 562.1 0.00046322 -9158.5470217935 -1.89E-03
180 Broy./Diag. 0.10E+00 549.4 0.00107347 -9158.5456468593 1.37E-03
181 Broy./Diag. 0.10E+00 470.7 0.00109761 -9158.5445950394 1.05E-03
182 Broy./Diag. 0.10E+00 487.8 0.00121307 -9158.5434398592 1.16E-03
183 Broy./Diag. 0.10E+00 445.2 0.00093372 -9158.5434239768 1.59E-05
184 Broy./Diag. 0.10E+00 555.4 0.00051116 -9158.5435788287 -1.55E-04
185 Broy./Diag. 0.10E+00 561.1 0.00049825 -9158.5427689564 8.10E-04
186 Broy./Diag. 0.10E+00 472.4 0.00073313 -9158.5426928344 7.61E-05
187 Broy./Diag. 0.10E+00 478.9 0.00100478 -9158.5403993233 2.29E-03
188 Broy./Diag. 0.10E+00 495.8 0.00040505 -9158.5415371437 -1.14E-03
189 Broy./Diag. 0.10E+00 517.5 0.00031699 -9158.5424003888 -8.63E-04
190 Broy./Diag. 0.10E+00 521.8 0.00083586 -9158.5403527507 2.05E-03
191 Broy./Diag. 0.10E+00 435.1 0.00101084 -9158.5398899935 4.63E-04
192 Broy./Diag. 0.10E+00 413.7 0.00103418 -9158.5398098307 8.02E-05
193 Broy./Diag. 0.10E+00 378.5 0.00082815 -9158.5399494063 -1.40E-04
194 Broy./Diag. 0.10E+00 477.0 0.00044420 -9158.5396404537 3.09E-04
195 Broy./Diag. 0.10E+00 471.5 0.00043020 -9158.5387407279 9.00E-04
196 Broy./Diag. 0.10E+00 421.0 0.00040123 -9158.5390804294 -3.40E-04
197 Broy./Diag. 0.10E+00 444.8 0.00079640 -9158.5379370267 1.14E-03
198 Broy./Diag. 0.10E+00 482.2 0.00046611 -9158.5390180793 -1.08E-03
199 Broy./Diag. 0.10E+00 521.2 0.00023700 -9158.5387104704 3.08E-04
200 Broy./Diag. 0.10E+00 575.3 0.00055803 -9158.5372560978 1.45E-03
201 Broy./Diag. 0.10E+00 455.2 0.00082246 -9158.5379066163 -6.51E-04
202 Broy./Diag. 0.10E+00 374.1 0.00074069 -9158.5382643718 -3.58E-04
203 Broy./Diag. 0.10E+00 378.3 0.00069225 -9158.5377222493 5.42E-04
204 Broy./Diag. 0.10E+00 387.3 0.00040360 -9158.5373731065 3.49E-04
205 Broy./Diag. 0.10E+00 374.7 0.00034306 -9158.5373338635 3.92E-05
206 Broy./Diag. 0.10E+00 727.3 0.00027110 -9158.5379808563 -6.47E-04
207 Broy./Diag. 0.10E+00 893.8 0.00059439 -9158.5367687977 1.21E-03
208 Broy./Diag. 0.10E+00 720.7 0.00048557 -9158.5379493125 -1.18E-03
209 Broy./Diag. 0.10E+00 505.7 0.00017876 -9158.5373872151 5.62E-04
210 Broy./Diag. 0.10E+00 724.4 0.00035939 -9158.5367579889 6.29E-04
211 Broy./Diag. 0.10E+00 742.2 0.00063904 -9158.5377408435 -9.83E-04
212 Broy./Diag. 0.10E+00 569.5 0.00054861 -9158.5377221245 1.87E-05
213 Broy./Diag. 0.10E+00 354.3 0.00058449 -9158.5370515781 6.71E-04
214 Broy./Diag. 0.10E+00 355.3 0.00038634 -9158.5371606427 -1.09E-04
215 Broy./Diag. 0.10E+00 352.9 0.00027144 -9158.5376829308 -5.22E-04
216 Broy./Diag. 0.10E+00 355.4 0.00025967 -9158.5379485354 -2.66E-04
217 Broy./Diag. 0.10E+00 361.6 0.00048811 -9158.5366074673 1.34E-03
218 Broy./Diag. 0.10E+00 357.3 0.00050569 -9158.5383540267 -1.75E-03
219 Broy./Diag. 0.10E+00 362.3 0.00018618 -9158.5377824496 5.72E-04
220 Broy./Diag. 0.10E+00 363.5 0.00025983 -9158.5373738091 4.09E-04
221 Broy./Diag. 0.10E+00 240.0 0.00054504 -9158.5381885187 -8.15E-04
222 Broy./Diag. 0.10E+00 217.3 0.00048849 -9158.5380662982 1.22E-04
223 Broy./Diag. 0.10E+00 216.9 0.00056464 -9158.5378385436 2.28E-04
224 Broy./Diag. 0.10E+00 216.7 0.00041919 -9158.5381358651 -2.97E-04
225 Broy./Diag. 0.10E+00 216.6 0.00024664 -9158.5386589280 -5.23E-04
226 Broy./Diag. 0.10E+00 216.6 0.00026565 -9158.5385605139 9.84E-05
227 Broy./Diag. 0.10E+00 216.1 0.00041363 -9158.5376045726 9.56E-04
228 Broy./Diag. 0.10E+00 216.1 0.00053805 -9158.5398026070 -2.20E-03
229 Broy./Diag. 0.10E+00 216.2 0.00023123 -9158.5389704516 8.32E-04
230 Broy./Diag. 0.10E+00 216.1 0.00021966 -9158.5383847644 5.86E-04
231 Broy./Diag. 0.10E+00 216.2 0.00049217 -9158.5392852084 -9.00E-04
232 Broy./Diag. 0.10E+00 216.1 0.00052863 -9158.5394458460 -1.61E-04
233 Broy./Diag. 0.10E+00 216.2 0.00057742 -9158.5395328920 -8.70E-05
234 Broy./Diag. 0.10E+00 216.5 0.00046985 -9158.5395677402 -3.48E-05
235 Broy./Diag. 0.10E+00 216.2 0.00023085 -9158.5399012154 -3.33E-04
236 Broy./Diag. 0.10E+00 216.1 0.00026318 -9158.5399110078 -9.79E-06
237 Broy./Diag. 0.10E+00 216.1 0.00029975 -9158.5395841166 3.27E-04
238 Broy./Diag. 0.10E+00 216.2 0.00051741 -9158.5413758299 -1.79E-03
239 Broy./Diag. 0.10E+00 216.2 0.00028446 -9158.5402907543 1.09E-03
240 Broy./Diag. 0.10E+00 216.1 0.00017094 -9158.5397223620 5.68E-04
241 Broy./Diag. 0.10E+00 216.2 0.00041136 -9158.5409088893 -1.19E-03
242 Broy./Diag. 0.10E+00 216.1 0.00052817 -9158.5412661447 -3.57E-04
243 Broy./Diag. 0.10E+00 216.0 0.00051074 -9158.5411235692 1.43E-04
244 Broy./Diag. 0.10E+00 216.2 0.00045784 -9158.5408327916 2.91E-04
245 Broy./Diag. 0.10E+00 216.1 0.00021296 -9158.5412125064 -3.80E-04
246 Broy./Diag. 0.10E+00 216.3 0.00023014 -9158.5415052713 -2.93E-04
247 Broy./Diag. 0.10E+00 216.2 0.00016794 -9158.5413627852 1.42E-04
248 Broy./Diag. 0.10E+00 216.1 0.00039834 -9158.5420804232 -7.18E-04
249 Broy./Diag. 0.10E+00 216.1 0.00030641 -9158.5413375371 7.43E-04
250 Broy./Diag. 0.10E+00 216.1 0.00011909 -9158.5411055554 2.32E-04
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2592.0000138237 -0.0000138237
Core density on regular grids: 2591.9999999275 -0.0000000725
Total charge density on r-space grids: -0.0000138961
Total charge density g-space grids: -0.0000138961
Overlap energy of the core charge distribution: 0.02334999895587
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5951.70642171238069
Hartree energy: 8203.12105131743374
Exchange-correlation energy: -1608.08498448541604
Dispersion energy: -1.95184318912326
Electronic entropic energy: -0.01385942043932
Fermi energy: -0.04256326883640
Total energy: -9158.54110555537409
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.222953 -1.222953
2 Ca 1 9.953767 0.046233
3 Ca 1 10.157347 -0.157347
4 Ca 1 9.666339 0.333661
5 Ca 1 9.960945 0.039055
6 Ca 1 9.830570 0.169430
7 Ca 1 10.157352 -0.157352
8 Ca 1 9.666339 0.333661
9 Ca 1 9.364070 0.635930
10 Ca 1 9.397578 0.602422
11 Ca 1 9.412672 0.587328
12 Ca 1 9.886825 0.113175
13 Ca 1 9.960944 0.039056
14 Ca 1 9.830574 0.169426
15 Ca 1 9.412673 0.587327
16 Ca 1 9.886825 0.113175
17 Ca 1 9.375260 0.624740
18 Ca 1 10.355944 -0.355944
19 F 2 6.484415 0.515585
20 F 2 6.786907 0.213093
21 F 2 6.786907 0.213093
22 F 2 7.618711 -0.618711
23 F 2 6.787771 0.212229
24 F 2 6.786247 0.213753
25 F 2 7.621021 -0.621021
26 F 2 7.621361 -0.621361
27 F 2 6.800991 0.199009
28 F 2 6.597510 0.402490
29 F 2 7.582419 -0.582419
30 F 2 6.826735 0.173265
31 F 2 6.787772 0.212228
32 F 2 7.621021 -0.621021
33 F 2 6.786248 0.213752
34 F 2 7.621361 -0.621361
35 F 2 7.625257 -0.625257
36 F 2 7.626832 -0.626832
37 F 2 7.626832 -0.626832
38 F 2 7.627181 -0.627181
39 F 2 7.591812 -0.591812
40 F 2 6.831301 0.168699
41 F 2 7.589652 -0.589652
42 F 2 6.832382 0.167618
43 F 2 6.800991 0.199009
44 F 2 7.582419 -0.582419
45 F 2 6.597510 0.402490
46 F 2 6.826735 0.173265
47 F 2 7.591812 -0.591812
48 F 2 7.589651 -0.589651
49 F 2 6.831302 0.168698
50 F 2 6.832383 0.167617
51 F 2 7.534989 -0.534989
52 F 2 6.672532 0.327468
53 F 2 6.672533 0.327467
54 F 2 6.304193 0.695807
55 Ca 1 10.870791 -0.870791
56 Ca 1 10.870794 -0.870794
57 Ca 1 10.421800 -0.421800
58 Ca 1 9.393901 0.606099
59 Ca 1 11.110392 -1.110392
60 Ca 1 9.478441 0.521559
61 Ca 1 9.393900 0.606100
62 Ca 1 10.421795 -0.421795
63 Ca 1 8.705642 1.294358
64 Ca 1 8.705642 1.294358
65 Ca 1 9.815598 0.184402
66 Ca 1 8.734933 1.265067
67 Ca 1 9.478444 0.521556
68 Ca 1 11.110375 -1.110375
69 Ca 1 8.734932 1.265068
70 Ca 1 9.815603 0.184397
71 Ca 1 9.803207 0.196793
72 Ca 1 9.803205 0.196795
73 F 2 6.445111 0.554889
74 F 2 6.799603 0.200397
75 F 2 6.799603 0.200397
76 F 2 7.636774 -0.636774
77 F 2 6.757043 0.242957
78 F 2 6.794752 0.205248
79 F 2 7.632384 -0.632384
80 F 2 7.629469 -0.629469
81 F 2 6.747481 0.252519
82 F 2 6.534598 0.465402
83 F 2 7.571361 -0.571361
84 F 2 6.809403 0.190597
85 F 2 6.757046 0.242954
86 F 2 7.632384 -0.632384
87 F 2 6.794752 0.205248
88 F 2 7.629469 -0.629469
89 F 2 7.635403 -0.635403
90 F 2 7.635280 -0.635280
91 F 2 7.635280 -0.635280
92 F 2 7.619855 -0.619855
93 F 2 7.594323 -0.594323
94 F 2 6.857765 0.142235
95 F 2 7.597634 -0.597634
96 F 2 6.816988 0.183012
97 F 2 6.747480 0.252520
98 F 2 7.571360 -0.571360
99 F 2 6.534605 0.465395
100 F 2 6.809402 0.190598
101 F 2 7.594321 -0.594321
102 F 2 7.597634 -0.597634
103 F 2 6.857766 0.142234
104 F 2 6.816988 0.183012
105 F 2 7.531963 -0.531963
106 F 2 6.756272 0.243728
107 F 2 6.756263 0.243737
108 F 2 6.473086 0.526914
109 Ca 1 10.010119 -0.010119
110 Ca 1 8.996510 1.003490
111 Ca 1 9.223610 0.776390
112 Ca 1 8.950308 1.049692
113 Ca 1 9.410064 0.589936
114 Ca 1 9.456232 0.543768
115 Ca 1 9.223609 0.776391
116 Ca 1 8.950313 1.049687
117 Ca 1 8.788253 1.211747
118 Ca 1 8.776682 1.223318
119 Ca 1 8.798987 1.201013
120 Ca 1 9.232605 0.767395
121 Ca 1 9.410044 0.589956
122 Ca 1 9.456233 0.543767
123 Ca 1 8.798987 1.201013
124 Ca 1 9.232601 0.767399
125 Ca 1 9.031097 0.968903
126 Ca 1 9.661484 0.338516
127 F 2 7.432830 -0.432830
128 F 2 7.567336 -0.567336
129 F 2 7.567329 -0.567329
130 F 2 7.557832 -0.557832
131 F 2 7.563159 -0.563159
132 F 2 7.561687 -0.561687
133 F 2 7.596509 -0.596509
134 F 2 7.558680 -0.558680
135 F 2 7.461957 -0.461957
136 F 2 7.526653 -0.526653
137 F 2 7.567756 -0.567756
138 F 2 7.473427 -0.473427
139 F 2 7.563152 -0.563152
140 F 2 7.596506 -0.596506
141 F 2 7.561679 -0.561679
142 F 2 7.558678 -0.558678
143 F 2 7.592908 -0.592908
144 F 2 7.598949 -0.598949
145 F 2 7.598946 -0.598946
146 F 2 7.601720 -0.601720
147 F 2 7.585170 -0.585170
148 F 2 7.437357 -0.437357
149 F 2 7.570391 -0.570391
150 F 2 7.460286 -0.460286
151 F 2 7.461956 -0.461956
152 F 2 7.567753 -0.567753
153 F 2 7.526656 -0.526656
154 F 2 7.473432 -0.473432
155 F 2 7.585172 -0.585172
156 F 2 7.570390 -0.570390
157 F 2 7.437359 -0.437359
158 F 2 7.460287 -0.460287
159 F 2 7.466953 -0.466953
160 F 2 7.438560 -0.438560
161 F 2 7.438561 -0.438561
162 F 2 7.456074 -0.456074
163 Ca 1 8.942715 1.057285
164 Ca 1 8.942707 1.057293
165 Ca 1 9.013344 0.986656
166 Ca 1 8.861685 1.138315
167 Ca 1 9.490679 0.509321
168 Ca 1 8.902876 1.097124
169 Ca 1 8.861730 1.138270
170 Ca 1 9.013391 0.986609
171 Ca 1 8.840006 1.159994
172 Ca 1 8.840019 1.159981
173 Ca 1 9.005811 0.994189
174 Ca 1 8.779282 1.220718
175 Ca 1 8.902881 1.097119
176 Ca 1 9.490677 0.509323
177 Ca 1 8.779286 1.220714
178 Ca 1 9.005806 0.994194
179 Ca 1 9.138931 0.861069
180 Ca 1 9.138943 0.861057
181 F 2 7.364190 -0.364190
182 F 2 7.514452 -0.514452
183 F 2 7.514439 -0.514439
184 F 2 7.608215 -0.608215
185 F 2 7.538147 -0.538147
186 F 2 7.465760 -0.465760
187 F 2 7.583455 -0.583455
188 F 2 7.598768 -0.598768
189 F 2 7.493618 -0.493618
190 F 2 7.431791 -0.431791
191 F 2 7.571204 -0.571204
192 F 2 7.453432 -0.453432
193 F 2 7.538115 -0.538115
194 F 2 7.583450 -0.583450
195 F 2 7.465705 -0.465705
196 F 2 7.598759 -0.598759
197 F 2 7.592271 -0.592271
198 F 2 7.589758 -0.589758
199 F 2 7.589754 -0.589754
200 F 2 7.600005 -0.600005
201 F 2 7.598997 -0.598997
202 F 2 7.419874 -0.419874
203 F 2 7.593294 -0.593294
204 F 2 7.435786 -0.435786
205 F 2 7.493602 -0.493602
206 F 2 7.571204 -0.571204
207 F 2 7.431780 -0.431780
208 F 2 7.453427 -0.453427
209 F 2 7.599000 -0.599000
210 F 2 7.593303 -0.593303
211 F 2 7.419884 -0.419884
212 F 2 7.435845 -0.435845
213 F 2 7.504650 -0.504650
214 F 2 7.453067 -0.453067
215 F 2 7.453084 -0.453084
216 F 2 7.423423 -0.423423
217 Ca 1 9.149331 0.850669
218 Ca 1 8.755854 1.244146
219 Ca 1 8.981075 1.018925
220 Ca 1 8.779801 1.220199
221 Ca 1 9.132336 0.867664
222 Ca 1 9.108831 0.891169
223 Ca 1 8.981072 1.018928
224 Ca 1 8.779863 1.220137
225 Ca 1 8.789469 1.210531
226 Ca 1 8.810830 1.189170
227 Ca 1 8.827522 1.172478
228 Ca 1 8.950095 1.049905
229 Ca 1 9.132561 0.867439
230 Ca 1 9.108864 0.891136
231 Ca 1 8.827535 1.172465
232 Ca 1 8.950097 1.049903
233 Ca 1 8.819389 1.180611
234 Ca 1 9.098014 0.901986
235 F 2 7.079302 -0.079302
236 F 2 7.368099 -0.368099
237 F 2 7.368335 -0.368335
238 F 2 7.519148 -0.519148
239 F 2 7.417162 -0.417162
240 F 2 7.400157 -0.400157
241 F 2 7.614159 -0.614159
242 F 2 7.599448 -0.599448
243 F 2 7.494387 -0.494387
244 F 2 7.382979 -0.382979
245 F 2 7.580195 -0.580195
246 F 2 7.453951 -0.453951
247 F 2 7.417113 -0.417113
248 F 2 7.614149 -0.614149
249 F 2 7.400287 -0.400287
250 F 2 7.599433 -0.599433
251 F 2 7.591026 -0.591026
252 F 2 7.600699 -0.600699
253 F 2 7.600699 -0.600699
254 F 2 7.592017 -0.592017
255 F 2 7.567471 -0.567471
256 F 2 7.458607 -0.458607
257 F 2 7.598133 -0.598133
258 F 2 7.470023 -0.470023
259 F 2 7.494444 -0.494444
260 F 2 7.580197 -0.580197
261 F 2 7.382969 -0.382969
262 F 2 7.453887 -0.453887
263 F 2 7.567466 -0.567466
264 F 2 7.598138 -0.598138
265 F 2 7.458635 -0.458635
266 F 2 7.469898 -0.469898
267 F 2 7.557477 -0.557477
268 F 2 7.544432 -0.544432
269 F 2 7.544406 -0.544406
270 F 2 7.504503 -0.504503
271 Ca 1 8.949322 1.050678
272 Ca 1 8.949309 1.050691
273 Ca 1 8.940188 1.059812
274 Ca 1 8.737765 1.262235
275 Ca 1 9.066455 0.933545
276 Ca 1 8.790547 1.209453
277 Ca 1 8.737769 1.262231
278 Ca 1 8.940166 1.059834
279 Ca 1 8.792098 1.207902
280 Ca 1 8.792094 1.207906
281 Ca 1 8.908381 1.091619
282 Ca 1 8.822198 1.177802
283 Ca 1 8.790508 1.209492
284 Ca 1 9.066459 0.933541
285 Ca 1 8.822197 1.177803
286 Ca 1 8.908357 1.091643
287 Ca 1 8.816904 1.183096
288 Ca 1 8.816883 1.183117
289 F 2 6.902485 0.097515
290 F 2 7.245879 -0.245879
291 F 2 7.245887 -0.245887
292 F 2 7.463682 -0.463682
293 F 2 7.295388 -0.295388
294 F 2 7.352733 -0.352733
295 F 2 7.412626 -0.412626
296 F 2 7.436079 -0.436079
297 F 2 7.449938 -0.449938
298 F 2 7.155826 -0.155826
299 F 2 7.501449 -0.501449
300 F 2 7.370508 -0.370508
301 F 2 7.295492 -0.295492
302 F 2 7.412641 -0.412641
303 F 2 7.352682 -0.352682
304 F 2 7.436043 -0.436043
305 F 2 7.452952 -0.452952
306 F 2 7.465649 -0.465649
307 F 2 7.465628 -0.465628
308 F 2 7.535088 -0.535088
309 F 2 7.535058 -0.535058
310 F 2 7.293086 -0.293086
311 F 2 7.522114 -0.522114
312 F 2 7.306119 -0.306119
313 F 2 7.449924 -0.449924
314 F 2 7.501432 -0.501432
315 F 2 7.155878 -0.155878
316 F 2 7.370517 -0.370517
317 F 2 7.535053 -0.535053
318 F 2 7.522115 -0.522115
319 F 2 7.292998 -0.292998
320 F 2 7.306229 -0.306229
321 F 2 7.541219 -0.541219
322 F 2 7.358991 -0.358991
323 F 2 7.359060 -0.359060
324 F 2 7.264949 -0.264949
# Total charge 2592.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.326 -1.326
2 Ca 1 10.000 10.824 -0.824
3 Ca 1 10.000 10.680 -0.680
4 Ca 1 10.000 10.558 -0.558
5 Ca 1 10.000 10.473 -0.473
6 Ca 1 10.000 10.540 -0.540
7 Ca 1 10.000 10.680 -0.680
8 Ca 1 10.000 10.558 -0.558
9 Ca 1 10.000 10.315 -0.315
10 Ca 1 10.000 10.323 -0.323
11 Ca 1 10.000 10.339 -0.339
12 Ca 1 10.000 10.533 -0.533
13 Ca 1 10.000 10.473 -0.473
14 Ca 1 10.000 10.540 -0.540
15 Ca 1 10.000 10.339 -0.339
16 Ca 1 10.000 10.533 -0.533
17 Ca 1 10.000 10.293 -0.293
18 Ca 1 10.000 10.991 -0.991
19 F 2 7.000 6.178 0.822
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.375 0.625
25 F 2 7.000 6.645 0.355
26 F 2 7.000 6.646 0.354
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.577 0.423
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.645 0.355
33 F 2 7.000 6.375 0.625
34 F 2 7.000 6.646 0.354
35 F 2 7.000 6.645 0.355
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.645 0.355
39 F 2 7.000 6.577 0.423
40 F 2 7.000 6.258 0.742
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.260 0.740
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.577 0.423
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.577 0.423
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.258 0.742
50 F 2 7.000 6.260 0.740
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.165 0.835
53 F 2 7.000 6.165 0.835
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.816 -1.816
56 Ca 1 10.000 11.816 -1.816
57 Ca 1 10.000 11.301 -1.301
58 Ca 1 10.000 11.132 -1.132
59 Ca 1 10.000 11.961 -1.961
60 Ca 1 10.000 11.076 -1.076
61 Ca 1 10.000 11.132 -1.132
62 Ca 1 10.000 11.301 -1.301
63 Ca 1 10.000 10.704 -0.704
64 Ca 1 10.000 10.704 -0.704
65 Ca 1 10.000 11.078 -1.078
66 Ca 1 10.000 10.661 -0.661
67 Ca 1 10.000 11.076 -1.076
68 Ca 1 10.000 11.961 -1.961
69 Ca 1 10.000 10.661 -0.661
70 Ca 1 10.000 11.078 -1.078
71 Ca 1 10.000 10.920 -0.920
72 Ca 1 10.000 10.920 -0.920
73 F 2 7.000 6.288 0.712
74 F 2 7.000 6.463 0.537
75 F 2 7.000 6.463 0.537
76 F 2 7.000 6.636 0.364
77 F 2 7.000 6.487 0.513
78 F 2 7.000 6.450 0.550
79 F 2 7.000 6.651 0.349
80 F 2 7.000 6.590 0.410
81 F 2 7.000 6.367 0.633
82 F 2 7.000 6.176 0.824
83 F 2 7.000 6.486 0.514
84 F 2 7.000 6.323 0.677
85 F 2 7.000 6.487 0.513
86 F 2 7.000 6.651 0.349
87 F 2 7.000 6.450 0.550
88 F 2 7.000 6.590 0.410
89 F 2 7.000 6.620 0.380
90 F 2 7.000 6.624 0.376
91 F 2 7.000 6.624 0.376
92 F 2 7.000 6.602 0.398
93 F 2 7.000 6.493 0.507
94 F 2 7.000 6.326 0.674
95 F 2 7.000 6.465 0.535
96 F 2 7.000 6.307 0.693
97 F 2 7.000 6.367 0.633
98 F 2 7.000 6.486 0.514
99 F 2 7.000 6.176 0.824
100 F 2 7.000 6.323 0.677
101 F 2 7.000 6.493 0.507
102 F 2 7.000 6.465 0.535
103 F 2 7.000 6.326 0.674
104 F 2 7.000 6.307 0.693
105 F 2 7.000 6.442 0.558
106 F 2 7.000 6.276 0.724
107 F 2 7.000 6.276 0.724
108 F 2 7.000 6.088 0.912
109 Ca 1 10.000 10.962 -0.962
110 Ca 1 10.000 11.173 -1.173
111 Ca 1 10.000 10.874 -0.874
112 Ca 1 10.000 11.052 -1.052
113 Ca 1 10.000 10.827 -0.827
114 Ca 1 10.000 11.258 -1.258
115 Ca 1 10.000 10.874 -0.874
116 Ca 1 10.000 11.052 -1.052
117 Ca 1 10.000 10.834 -0.834
118 Ca 1 10.000 10.787 -0.787
119 Ca 1 10.000 10.723 -0.723
120 Ca 1 10.000 10.893 -0.893
121 Ca 1 10.000 10.827 -0.827
122 Ca 1 10.000 11.258 -1.258
123 Ca 1 10.000 10.723 -0.723
124 Ca 1 10.000 10.893 -0.893
125 Ca 1 10.000 10.741 -0.741
126 Ca 1 10.000 10.736 -0.736
127 F 2 7.000 6.778 0.222
128 F 2 7.000 6.816 0.184
129 F 2 7.000 6.816 0.184
130 F 2 7.000 6.511 0.489
131 F 2 7.000 6.910 0.090
132 F 2 7.000 6.847 0.153
133 F 2 7.000 6.537 0.463
134 F 2 7.000 6.500 0.500
135 F 2 7.000 6.752 0.248
136 F 2 7.000 6.824 0.176
137 F 2 7.000 6.466 0.534
138 F 2 7.000 6.522 0.478
139 F 2 7.000 6.910 0.090
140 F 2 7.000 6.537 0.463
141 F 2 7.000 6.847 0.153
142 F 2 7.000 6.500 0.500
143 F 2 7.000 6.599 0.401
144 F 2 7.000 6.577 0.423
145 F 2 7.000 6.577 0.423
146 F 2 7.000 6.588 0.412
147 F 2 7.000 6.521 0.479
148 F 2 7.000 6.509 0.491
149 F 2 7.000 6.499 0.501
150 F 2 7.000 6.611 0.389
151 F 2 7.000 6.752 0.248
152 F 2 7.000 6.466 0.534
153 F 2 7.000 6.824 0.176
154 F 2 7.000 6.522 0.478
155 F 2 7.000 6.521 0.479
156 F 2 7.000 6.499 0.501
157 F 2 7.000 6.509 0.491
158 F 2 7.000 6.611 0.389
159 F 2 7.000 6.418 0.582
160 F 2 7.000 6.412 0.588
161 F 2 7.000 6.412 0.588
162 F 2 7.000 6.418 0.582
163 Ca 1 10.000 10.745 -0.745
164 Ca 1 10.000 10.745 -0.745
165 Ca 1 10.000 10.829 -0.829
166 Ca 1 10.000 11.014 -1.014
167 Ca 1 10.000 10.674 -0.674
168 Ca 1 10.000 11.004 -1.004
169 Ca 1 10.000 11.014 -1.014
170 Ca 1 10.000 10.830 -0.830
171 Ca 1 10.000 10.872 -0.872
172 Ca 1 10.000 10.872 -0.872
173 Ca 1 10.000 10.880 -0.880
174 Ca 1 10.000 10.828 -0.828
175 Ca 1 10.000 11.004 -1.004
176 Ca 1 10.000 10.674 -0.674
177 Ca 1 10.000 10.828 -0.828
178 Ca 1 10.000 10.880 -0.880
179 Ca 1 10.000 10.701 -0.701
180 Ca 1 10.000 10.701 -0.701
181 F 2 7.000 6.643 0.357
182 F 2 7.000 6.787 0.213
183 F 2 7.000 6.787 0.213
184 F 2 7.000 6.552 0.448
185 F 2 7.000 6.770 0.230
186 F 2 7.000 6.807 0.193
187 F 2 7.000 6.540 0.460
188 F 2 7.000 6.546 0.454
189 F 2 7.000 6.614 0.386
190 F 2 7.000 6.594 0.406
191 F 2 7.000 6.533 0.467
192 F 2 7.000 6.460 0.540
193 F 2 7.000 6.770 0.230
194 F 2 7.000 6.540 0.460
195 F 2 7.000 6.807 0.193
196 F 2 7.000 6.546 0.454
197 F 2 7.000 6.587 0.413
198 F 2 7.000 6.576 0.424
199 F 2 7.000 6.576 0.424
200 F 2 7.000 6.577 0.423
201 F 2 7.000 6.566 0.434
202 F 2 7.000 6.513 0.487
203 F 2 7.000 6.565 0.435
204 F 2 7.000 6.511 0.489
205 F 2 7.000 6.614 0.386
206 F 2 7.000 6.533 0.467
207 F 2 7.000 6.594 0.406
208 F 2 7.000 6.460 0.540
209 F 2 7.000 6.566 0.434
210 F 2 7.000 6.565 0.435
211 F 2 7.000 6.513 0.487
212 F 2 7.000 6.511 0.489
213 F 2 7.000 6.489 0.511
214 F 2 7.000 6.432 0.568
215 F 2 7.000 6.432 0.568
216 F 2 7.000 6.417 0.583
217 Ca 1 10.000 10.762 -0.762
218 Ca 1 10.000 11.151 -1.151
219 Ca 1 10.000 10.854 -0.854
220 Ca 1 10.000 10.969 -0.969
221 Ca 1 10.000 11.036 -1.036
222 Ca 1 10.000 11.053 -1.053
223 Ca 1 10.000 10.854 -0.854
224 Ca 1 10.000 10.969 -0.969
225 Ca 1 10.000 10.864 -0.864
226 Ca 1 10.000 10.797 -0.797
227 Ca 1 10.000 10.871 -0.871
228 Ca 1 10.000 10.797 -0.797
229 Ca 1 10.000 11.036 -1.036
230 Ca 1 10.000 11.053 -1.053
231 Ca 1 10.000 10.871 -0.871
232 Ca 1 10.000 10.797 -0.797
233 Ca 1 10.000 10.829 -0.829
234 Ca 1 10.000 10.311 -0.311
235 F 2 7.000 6.728 0.272
236 F 2 7.000 6.741 0.259
237 F 2 7.000 6.741 0.259
238 F 2 7.000 6.620 0.380
239 F 2 7.000 6.766 0.234
240 F 2 7.000 6.695 0.305
241 F 2 7.000 6.644 0.356
242 F 2 7.000 6.560 0.440
243 F 2 7.000 6.782 0.218
244 F 2 7.000 6.582 0.418
245 F 2 7.000 6.512 0.488
246 F 2 7.000 6.497 0.503
247 F 2 7.000 6.766 0.234
248 F 2 7.000 6.644 0.356
249 F 2 7.000 6.695 0.305
250 F 2 7.000 6.560 0.440
251 F 2 7.000 6.617 0.383
252 F 2 7.000 6.618 0.382
253 F 2 7.000 6.618 0.382
254 F 2 7.000 6.570 0.430
255 F 2 7.000 6.540 0.460
256 F 2 7.000 6.525 0.475
257 F 2 7.000 6.564 0.436
258 F 2 7.000 6.588 0.412
259 F 2 7.000 6.782 0.218
260 F 2 7.000 6.512 0.488
261 F 2 7.000 6.582 0.418
262 F 2 7.000 6.497 0.503
263 F 2 7.000 6.540 0.460
264 F 2 7.000 6.564 0.436
265 F 2 7.000 6.525 0.475
266 F 2 7.000 6.588 0.412
267 F 2 7.000 6.648 0.352
268 F 2 7.000 6.550 0.450
269 F 2 7.000 6.550 0.450
270 F 2 7.000 6.531 0.469
271 Ca 1 10.000 11.123 -1.123
272 Ca 1 10.000 11.123 -1.123
273 Ca 1 10.000 11.144 -1.144
274 Ca 1 10.000 10.936 -0.936
275 Ca 1 10.000 11.070 -1.070
276 Ca 1 10.000 10.917 -0.917
277 Ca 1 10.000 10.936 -0.936
278 Ca 1 10.000 11.144 -1.144
279 Ca 1 10.000 10.920 -0.920
280 Ca 1 10.000 10.920 -0.920
281 Ca 1 10.000 10.941 -0.941
282 Ca 1 10.000 10.907 -0.907
283 Ca 1 10.000 10.917 -0.917
284 Ca 1 10.000 11.070 -1.070
285 Ca 1 10.000 10.907 -0.907
286 Ca 1 10.000 10.941 -0.941
287 Ca 1 10.000 10.629 -0.629
288 Ca 1 10.000 10.629 -0.629
289 F 2 7.000 6.844 0.156
290 F 2 7.000 6.662 0.338
291 F 2 7.000 6.662 0.338
292 F 2 7.000 6.741 0.259
293 F 2 7.000 6.649 0.351
294 F 2 7.000 6.658 0.342
295 F 2 7.000 6.679 0.321
296 F 2 7.000 6.702 0.298
297 F 2 7.000 6.602 0.398
298 F 2 7.000 6.672 0.328
299 F 2 7.000 6.610 0.390
300 F 2 7.000 6.718 0.282
301 F 2 7.000 6.650 0.350
302 F 2 7.000 6.679 0.321
303 F 2 7.000 6.658 0.342
304 F 2 7.000 6.702 0.298
305 F 2 7.000 6.697 0.303
306 F 2 7.000 6.704 0.296
307 F 2 7.000 6.704 0.296
308 F 2 7.000 6.753 0.247
309 F 2 7.000 6.610 0.390
310 F 2 7.000 6.710 0.290
311 F 2 7.000 6.628 0.372
312 F 2 7.000 6.726 0.274
313 F 2 7.000 6.602 0.398
314 F 2 7.000 6.610 0.390
315 F 2 7.000 6.671 0.329
316 F 2 7.000 6.718 0.282
317 F 2 7.000 6.610 0.390
318 F 2 7.000 6.628 0.372
319 F 2 7.000 6.710 0.290
320 F 2 7.000 6.727 0.273
321 F 2 7.000 6.465 0.535
322 F 2 7.000 6.763 0.237
323 F 2 7.000 6.763 0.237
324 F 2 7.000 6.644 0.356
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9158.541445614195254
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -9158.5414456142
Real energy change = -1.0421980858
Predicted change in energy = -1.1827110130
Scaling factor = 0.2328231807
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 84291.747
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.0920533474
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.0976142825
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0182873648
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Step is scaled; Scaling factor = 0.34967
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 217.3 1.26118135 -9159.8224237298 -9.16E+03
2 Broy./Diag. 0.10E+00 216.4 1.14285699 -9161.6955223662 -1.87E+00
3 Broy./Diag. 0.10E+00 216.5 0.43930942 -9175.1534659738 -1.35E+01
4 Broy./Diag. 0.10E+00 216.4 0.87347089 -9164.6081937910 1.05E+01
5 Broy./Diag. 0.10E+00 216.1 0.87965751 -9172.8313050614 -8.22E+00
6 Broy./Diag. 0.10E+00 216.5 0.39566971 -9165.5041786270 7.33E+00
7 Broy./Diag. 0.10E+00 216.8 0.31973322 -9164.4505228471 1.05E+00
8 Broy./Diag. 0.10E+00 216.6 0.27483249 -9164.1533895236 2.97E-01
9 Broy./Diag. 0.10E+00 216.7 0.82506665 -9164.5327462851 -3.79E-01
10 Broy./Diag. 0.10E+00 216.6 0.69569534 -9164.2474177075 2.85E-01
11 Broy./Diag. 0.10E+00 216.8 0.33068420 -9163.0739709478 1.17E+00
12 Broy./Diag. 0.10E+00 216.8 0.33756246 -9161.6086537336 1.47E+00
13 Broy./Diag. 0.10E+00 216.8 0.37030094 -9162.1153270134 -5.07E-01
14 Broy./Diag. 0.10E+00 217.0 0.31756372 -9161.8373126726 2.78E-01
15 Broy./Diag. 0.10E+00 216.6 0.16061259 -9159.8828960405 1.95E+00
16 Broy./Diag. 0.10E+00 217.0 0.05998171 -9161.0563838185 -1.17E+00
17 Broy./Diag. 0.10E+00 216.9 0.06624133 -9160.7706533419 2.86E-01
18 Broy./Diag. 0.10E+00 217.0 0.08348262 -9159.8033166750 9.67E-01
19 Broy./Diag. 0.10E+00 216.7 0.07543690 -9159.9716663764 -1.68E-01
20 Broy./Diag. 0.10E+00 217.0 0.09125169 -9160.1774209343 -2.06E-01
21 Broy./Diag. 0.10E+00 217.0 0.06427226 -9159.6743371285 5.03E-01
22 Broy./Diag. 0.10E+00 217.0 0.04244959 -9159.3705382876 3.04E-01
23 Broy./Diag. 0.10E+00 217.3 0.16852158 -9159.9116123957 -5.41E-01
24 Broy./Diag. 0.10E+00 216.6 0.16812149 -9159.7576114376 1.54E-01
25 Broy./Diag. 0.10E+00 217.0 0.10248315 -9159.8166013533 -5.90E-02
26 Broy./Diag. 0.10E+00 216.9 0.10356233 -9159.5511354873 2.65E-01
27 Broy./Diag. 0.10E+00 216.9 0.02223805 -9159.6865332350 -1.35E-01
28 Broy./Diag. 0.10E+00 216.7 0.01954143 -9159.8650776285 -1.79E-01
29 Broy./Diag. 0.10E+00 216.6 0.02663914 -9159.9097210590 -4.46E-02
30 Broy./Diag. 0.10E+00 216.7 0.02277158 -9159.8602926179 4.94E-02
31 Broy./Diag. 0.10E+00 217.0 0.01754836 -9159.7614181784 9.89E-02
32 Broy./Diag. 0.10E+00 216.8 0.01368273 -9159.8100537046 -4.86E-02
33 Broy./Diag. 0.10E+00 216.9 0.03241457 -9159.8651065234 -5.51E-02
34 Broy./Diag. 0.10E+00 217.3 0.04544788 -9159.7837429291 8.14E-02
35 Broy./Diag. 0.10E+00 217.0 0.03084017 -9159.7959798883 -1.22E-02
36 Broy./Diag. 0.10E+00 217.2 0.04760134 -9159.7690624935 2.69E-02
37 Broy./Diag. 0.10E+00 217.0 0.02363005 -9159.7234673290 4.56E-02
38 Broy./Diag. 0.10E+00 217.0 0.00932055 -9159.6677823098 5.57E-02
39 Broy./Diag. 0.10E+00 217.0 0.01634882 -9159.7182152892 -5.04E-02
40 Broy./Diag. 0.10E+00 216.9 0.01302316 -9159.5995073234 1.19E-01
41 Broy./Diag. 0.10E+00 217.4 0.01259230 -9159.4916766065 1.08E-01
42 Broy./Diag. 0.10E+00 217.4 0.01084169 -9159.5567943341 -6.51E-02
43 Broy./Diag. 0.10E+00 217.7 0.01169629 -9159.5430526323 1.37E-02
44 Broy./Diag. 0.10E+00 216.7 0.02891602 -9159.4283491146 1.15E-01
45 Broy./Diag. 0.10E+00 216.3 0.02689679 -9159.4665739862 -3.82E-02
46 Broy./Diag. 0.10E+00 216.5 0.03433141 -9159.4626084998 3.97E-03
47 Broy./Diag. 0.10E+00 216.8 0.03289399 -9159.4325564381 3.01E-02
48 Broy./Diag. 0.10E+00 216.6 0.01114376 -9159.3791111892 5.34E-02
49 Broy./Diag. 0.10E+00 216.8 0.00992699 -9159.4121834658 -3.31E-02
50 Broy./Diag. 0.10E+00 216.5 0.01036935 -9159.3627222181 4.95E-02
51 Broy./Diag. 0.10E+00 216.4 0.01017039 -9159.3448518751 1.79E-02
52 Broy./Diag. 0.10E+00 216.6 0.00707297 -9159.3958949409 -5.10E-02
53 Broy./Diag. 0.10E+00 216.5 0.00653567 -9159.3475824494 4.83E-02
54 Broy./Diag. 0.10E+00 216.6 0.01770177 -9159.3073724458 4.02E-02
55 Broy./Diag. 0.10E+00 216.3 0.02092231 -9159.3691812358 -6.18E-02
56 Broy./Diag. 0.10E+00 216.4 0.02056042 -9159.3809474063 -1.18E-02
57 Broy./Diag. 0.10E+00 216.4 0.02165261 -9159.3335077189 4.74E-02
58 Broy./Diag. 0.10E+00 216.5 0.00829190 -9159.3167018380 1.68E-02
59 Broy./Diag. 0.10E+00 216.7 0.00561167 -9159.3475307567 -3.08E-02
60 Broy./Diag. 0.10E+00 216.7 0.00648971 -9159.3386792411 8.85E-03
61 Broy./Diag. 0.10E+00 216.6 0.00415335 -9159.3470319272 -8.35E-03
62 Broy./Diag. 0.10E+00 216.7 0.00521714 -9159.3469370912 9.48E-05
63 Broy./Diag. 0.10E+00 216.8 0.00374128 -9159.3120306750 3.49E-02
64 Broy./Diag. 0.10E+00 216.6 0.00686361 -9159.3214334283 -9.40E-03
65 Broy./Diag. 0.10E+00 216.4 0.01080289 -9159.3635098752 -4.21E-02
66 Broy./Diag. 0.10E+00 216.4 0.00913620 -9159.3518681685 1.16E-02
67 Broy./Diag. 0.10E+00 216.8 0.01099542 -9159.3208808834 3.10E-02
68 Broy./Diag. 0.10E+00 216.5 0.00622753 -9159.3209351125 -5.42E-05
69 Broy./Diag. 0.10E+00 216.7 0.00323316 -9159.3398180822 -1.89E-02
70 Broy./Diag. 0.10E+00 216.7 0.00388045 -9159.3368256698 2.99E-03
71 Broy./Diag. 0.10E+00 216.6 0.00418719 -9159.3373085576 -4.83E-04
72 Broy./Diag. 0.10E+00 216.6 0.00445804 -9159.3286086808 8.70E-03
73 Broy./Diag. 0.10E+00 216.6 0.00332619 -9159.3116534226 1.70E-02
74 Broy./Diag. 0.10E+00 216.9 0.00420885 -9159.3328159212 -2.12E-02
75 Broy./Diag. 0.10E+00 217.2 0.00670383 -9159.3539947832 -2.12E-02
76 Broy./Diag. 0.10E+00 217.1 0.00485018 -9159.3360886361 1.79E-02
77 Broy./Diag. 0.10E+00 216.9 0.00615472 -9159.3236436647 1.24E-02
78 Broy./Diag. 0.10E+00 216.7 0.00452464 -9159.3339841437 -1.03E-02
79 Broy./Diag. 0.10E+00 216.7 0.00306472 -9159.3466579147 -1.27E-02
80 Broy./Diag. 0.10E+00 216.8 0.00292813 -9159.3418211347 4.84E-03
81 Broy./Diag. 0.10E+00 216.9 0.00329976 -9159.3401903338 1.63E-03
82 Broy./Diag. 0.10E+00 216.3 0.00264518 -9159.3359967991 4.19E-03
83 Broy./Diag. 0.10E+00 216.5 0.00258004 -9159.3397030725 -3.71E-03
84 Broy./Diag. 0.10E+00 217.0 0.00241655 -9159.3552337223 -1.55E-02
85 Broy./Diag. 0.10E+00 216.3 0.00307021 -9159.3594507476 -4.22E-03
86 Broy./Diag. 0.10E+00 216.6 0.00326728 -9159.3494439333 1.00E-02
87 Broy./Diag. 0.10E+00 216.5 0.00419577 -9159.3479518232 1.49E-03
88 Broy./Diag. 0.10E+00 216.6 0.00329121 -9159.3595556072 -1.16E-02
89 Broy./Diag. 0.10E+00 216.4 0.00244282 -9159.3649526328 -5.40E-03
90 Broy./Diag. 0.10E+00 216.7 0.00191044 -9159.3608641892 4.09E-03
91 Broy./Diag. 0.10E+00 216.8 0.00217454 -9159.3608369579 2.72E-05
92 Broy./Diag. 0.10E+00 216.8 0.00150068 -9159.3603905377 4.46E-04
93 Broy./Diag. 0.10E+00 216.6 0.00169313 -9159.3673233257 -6.93E-03
94 Broy./Diag. 0.10E+00 217.0 0.00158157 -9159.3752684333 -7.95E-03
95 Broy./Diag. 0.10E+00 216.6 0.00228816 -9159.3732505126 2.02E-03
96 Broy./Diag. 0.10E+00 216.4 0.00286275 -9159.3677441958 5.51E-03
97 Broy./Diag. 0.10E+00 216.7 0.00332186 -9159.3723566960 -4.61E-03
98 Broy./Diag. 0.10E+00 216.4 0.00292897 -9159.3820295289 -9.67E-03
99 Broy./Diag. 0.10E+00 216.7 0.00240858 -9159.3814419559 5.88E-04
100 Broy./Diag. 0.10E+00 216.6 0.00144587 -9159.3777304163 3.71E-03
101 Broy./Diag. 0.10E+00 216.6 0.00145484 -9159.3807687943 -3.04E-03
102 Broy./Diag. 0.10E+00 216.5 0.00123124 -9159.3823330570 -1.56E-03
103 Broy./Diag. 0.10E+00 216.8 0.00135242 -9159.3865914119 -4.26E-03
104 Broy./Diag. 0.10E+00 216.9 0.00142638 -9159.3889220271 -2.33E-03
105 Broy./Diag. 0.10E+00 216.4 0.00186389 -9159.3858939521 3.03E-03
106 Broy./Diag. 0.10E+00 216.5 0.00221658 -9159.3847285227 1.17E-03
107 Broy./Diag. 0.10E+00 216.6 0.00285120 -9159.3897292259 -5.00E-03
108 Broy./Diag. 0.10E+00 216.4 0.00303953 -9159.3967666824 -7.04E-03
109 Broy./Diag. 0.10E+00 216.8 0.00199120 -9159.3915885977 5.18E-03
110 Broy./Diag. 0.10E+00 216.9 0.00108261 -9159.3894915948 2.10E-03
111 Broy./Diag. 0.10E+00 217.6 0.00131765 -9159.3946026390 -5.11E-03
112 Broy./Diag. 0.10E+00 217.3 0.00122044 -9159.3957864720 -1.18E-03
113 Broy./Diag. 0.10E+00 217.5 0.00126209 -9159.3972824924 -1.50E-03
114 Broy./Diag. 0.10E+00 217.5 0.00118321 -9159.3969856707 2.97E-04
115 Broy./Diag. 0.10E+00 217.5 0.00163903 -9159.3959678723 1.02E-03
116 Broy./Diag. 0.10E+00 217.5 0.00193536 -9159.3971740620 -1.21E-03
117 Broy./Diag. 0.10E+00 217.5 0.00232416 -9159.4009146704 -3.74E-03
118 Broy./Diag. 0.10E+00 216.2 0.00279258 -9159.4054879212 -4.57E-03
119 Broy./Diag. 0.10E+00 216.0 0.00154096 -9159.3989100808 6.58E-03
120 Broy./Diag. 0.10E+00 216.1 0.00136118 -9159.3994227223 -5.13E-04
121 Broy./Diag. 0.10E+00 216.6 0.00118165 -9159.4056973529 -6.27E-03
122 Broy./Diag. 0.10E+00 257.2 0.00093545 -9159.4050595565 6.38E-04
123 Broy./Diag. 0.10E+00 355.1 0.00095204 -9159.4038507667 1.21E-03
124 Broy./Diag. 0.10E+00 354.3 0.00094823 -9159.4036640542 1.87E-04
125 Broy./Diag. 0.10E+00 218.5 0.00126740 -9159.4042373277 -5.73E-04
126 Broy./Diag. 0.10E+00 216.6 0.00146803 -9159.4060372486 -1.80E-03
127 Broy./Diag. 0.10E+00 216.3 0.00148541 -9159.4076964857 -1.66E-03
128 Broy./Diag. 0.10E+00 353.5 0.00240640 -9159.4095020810 -1.81E-03
129 Broy./Diag. 0.10E+00 354.7 0.00142631 -9159.4036522767 5.85E-03
130 Broy./Diag. 0.10E+00 354.1 0.00133698 -9159.4061875637 -2.54E-03
131 Broy./Diag. 0.10E+00 355.8 0.00095569 -9159.4111153073 -4.93E-03
132 Broy./Diag. 0.10E+00 354.8 0.00079028 -9159.4080782623 3.04E-03
133 Broy./Diag. 0.10E+00 354.4 0.00074173 -9159.4062221159 1.86E-03
134 Broy./Diag. 0.10E+00 355.3 0.00079402 -9159.4070901503 -8.68E-04
135 Broy./Diag. 0.10E+00 398.2 0.00095147 -9159.4081279048 -1.04E-03
136 Broy./Diag. 0.10E+00 401.2 0.00122872 -9159.4087130595 -5.85E-04
137 Broy./Diag. 0.10E+00 402.4 0.00119043 -9159.4091901348 -4.77E-04
138 Broy./Diag. 0.10E+00 404.4 0.00195999 -9159.4093046375 -1.15E-04
139 Broy./Diag. 0.10E+00 373.1 0.00137207 -9159.4048565920 4.45E-03
140 Broy./Diag. 0.10E+00 354.9 0.00117199 -9159.4081022696 -3.25E-03
141 Broy./Diag. 0.10E+00 355.5 0.00079726 -9159.4113399843 -3.24E-03
142 Broy./Diag. 0.10E+00 354.4 0.00067232 -9159.4067659868 4.57E-03
143 Broy./Diag. 0.10E+00 353.9 0.00055461 -9159.4054796637 1.29E-03
144 Broy./Diag. 0.10E+00 353.8 0.00065122 -9159.4072604344 -1.78E-03
145 Broy./Diag. 0.10E+00 355.0 0.00070766 -9159.4080214386 -7.61E-04
146 Broy./Diag. 0.10E+00 357.4 0.00095017 -9159.4072028102 8.19E-04
147 Broy./Diag. 0.10E+00 355.6 0.00091281 -9159.4071403596 6.25E-05
148 Broy./Diag. 0.10E+00 355.8 0.00138586 -9159.4067087873 4.32E-04
149 Broy./Diag. 0.10E+00 355.9 0.00123672 -9159.4040354168 2.67E-03
150 Broy./Diag. 0.10E+00 353.9 0.00087992 -9159.4068420627 -2.81E-03
151 Broy./Diag. 0.10E+00 356.5 0.00058557 -9159.4083249847 -1.48E-03
152 Broy./Diag. 0.10E+00 356.6 0.00053358 -9159.4038190253 4.51E-03
153 Broy./Diag. 0.10E+00 359.5 0.00051416 -9159.4036008365 2.18E-04
154 Broy./Diag. 0.10E+00 361.2 0.00052638 -9159.4055284030 -1.93E-03
155 Broy./Diag. 0.10E+00 660.0 0.00052021 -9159.4056434608 -1.15E-04
156 Broy./Diag. 0.10E+00 360.1 0.00074209 -9159.4042006249 1.44E-03
157 Broy./Diag. 0.10E+00 389.1 0.00070162 -9159.4040750832 1.26E-04
158 Broy./Diag. 0.10E+00 403.5 0.00098528 -9159.4036309941 4.44E-04
159 Broy./Diag. 0.10E+00 403.2 0.00112961 -9159.4020441504 1.59E-03
160 Broy./Diag. 0.10E+00 403.1 0.00065616 -9159.4043057264 -2.26E-03
161 Broy./Diag. 0.10E+00 402.6 0.00058850 -9159.4044162885 -1.11E-04
162 Broy./Diag. 0.10E+00 364.9 0.00049138 -9159.4003779810 4.04E-03
163 Broy./Diag. 0.10E+00 354.7 0.00052393 -9159.4011202996 -7.42E-04
164 Broy./Diag. 0.10E+00 355.9 0.00044750 -9159.4029265681 -1.81E-03
165 Broy./Diag. 0.10E+00 354.9 0.00048049 -9159.4020927174 8.34E-04
166 Broy./Diag. 0.10E+00 355.7 0.00060922 -9159.4005382402 1.55E-03
167 Broy./Diag. 0.10E+00 357.8 0.00062050 -9159.4007050431 -1.67E-04
168 Broy./Diag. 0.10E+00 356.5 0.00078379 -9159.4002152165 4.90E-04
169 Broy./Diag. 0.10E+00 355.2 0.00114988 -9159.3990718808 1.14E-03
170 Broy./Diag. 0.10E+00 355.2 0.00061578 -9159.4009622892 -1.89E-03
171 Broy./Diag. 0.10E+00 355.7 0.00065048 -9159.4001678627 7.94E-04
172 Broy./Diag. 0.10E+00 355.5 0.00048914 -9159.3964241712 3.74E-03
173 Broy./Diag. 0.10E+00 355.6 0.00053360 -9159.3980563954 -1.63E-03
174 Broy./Diag. 0.10E+00 354.0 0.00036535 -9159.3995278492 -1.47E-03
175 Broy./Diag. 0.10E+00 353.8 0.00044400 -9159.3979759108 1.55E-03
176 Broy./Diag. 0.10E+00 355.2 0.00051777 -9159.3965002937 1.48E-03
177 Broy./Diag. 0.10E+00 355.9 0.00059320 -9159.3972563515 -7.56E-04
178 Broy./Diag. 0.10E+00 356.4 0.00057021 -9159.3965749326 6.81E-04
179 Broy./Diag. 0.10E+00 356.2 0.00105163 -9159.3957479199 8.27E-04
180 Broy./Diag. 0.10E+00 354.3 0.00066071 -9159.3971517766 -1.40E-03
181 Broy./Diag. 0.10E+00 358.1 0.00063399 -9159.3961203363 1.03E-03
182 Broy./Diag. 0.10E+00 354.9 0.00042935 -9159.3930170821 3.10E-03
183 Broy./Diag. 0.10E+00 353.4 0.00044831 -9159.3951820865 -2.17E-03
184 Broy./Diag. 0.10E+00 357.1 0.00035390 -9159.3959980111 -8.16E-04
185 Broy./Diag. 0.10E+00 362.9 0.00035098 -9159.3943925564 1.61E-03
186 Broy./Diag. 0.10E+00 361.9 0.00038052 -9159.3932746459 1.12E-03
187 Broy./Diag. 0.10E+00 361.6 0.00050103 -9159.3945186148 -1.24E-03
188 Broy./Diag. 0.10E+00 362.4 0.00037085 -9159.3936749377 8.44E-04
189 Broy./Diag. 0.10E+00 360.9 0.00078580 -9159.3932747675 4.00E-04
190 Broy./Diag. 0.10E+00 361.1 0.00060432 -9159.3942442706 -9.70E-04
191 Broy./Diag. 0.10E+00 361.1 0.00051298 -9159.3934351402 8.09E-04
192 Broy./Diag. 0.10E+00 361.6 0.00031431 -9159.3913148019 2.12E-03
193 Broy./Diag. 0.10E+00 360.7 0.00031194 -9159.3934072761 -2.09E-03
194 Broy./Diag. 0.10E+00 359.6 0.00033361 -9159.3936505559 -2.43E-04
195 Broy./Diag. 0.10E+00 359.9 0.00023953 -9159.3923919507 1.26E-03
196 Broy./Diag. 0.10E+00 361.6 0.00028558 -9159.3918954768 4.96E-04
197 Broy./Diag. 0.10E+00 361.9 0.00037406 -9159.3931921352 -1.30E-03
198 Broy./Diag. 0.10E+00 360.1 0.00029302 -9159.3922618423 9.30E-04
199 Broy./Diag. 0.10E+00 360.3 0.00055428 -9159.3922198380 4.20E-05
200 Broy./Diag. 0.10E+00 360.9 0.00052802 -9159.3929817958 -7.62E-04
201 Broy./Diag. 0.10E+00 360.5 0.00038899 -9159.3924432443 5.39E-04
202 Broy./Diag. 0.10E+00 361.6 0.00024739 -9159.3910558040 1.39E-03
203 Broy./Diag. 0.10E+00 362.1 0.00021728 -9159.3928876097 -1.83E-03
204 Broy./Diag. 0.10E+00 361.7 0.00029529 -9159.3927643786 1.23E-04
205 Broy./Diag. 0.10E+00 361.9 0.00018964 -9159.3919005869 8.64E-04
206 Broy./Diag. 0.10E+00 363.7 0.00024728 -9159.3918226140 7.80E-05
207 Broy./Diag. 0.10E+00 361.4 0.00027912 -9159.3930359612 -1.21E-03
208 Broy./Diag. 0.10E+00 362.7 0.00025117 -9159.3919625119 1.07E-03
209 Broy./Diag. 0.10E+00 362.1 0.00042777 -9159.3921997511 -2.37E-04
210 Broy./Diag. 0.10E+00 340.9 0.00048888 -9159.3929373436 -7.38E-04
211 Broy./Diag. 0.10E+00 217.3 0.00031522 -9159.3925583536 3.79E-04
212 Broy./Diag. 0.10E+00 216.6 0.00026980 -9159.3914770515 1.08E-03
213 Broy./Diag. 0.10E+00 244.5 0.00020628 -9159.3931989527 -1.72E-03
214 Broy./Diag. 0.10E+00 410.4 0.00027881 -9159.3928729524 3.26E-04
215 Broy./Diag. 0.10E+00 428.9 0.00016455 -9159.3923059141 5.67E-04
216 Broy./Diag. 0.10E+00 430.8 0.00023017 -9159.3924371392 -1.31E-04
217 Broy./Diag. 0.10E+00 429.2 0.00022618 -9159.3936113364 -1.17E-03
218 Broy./Diag. 0.10E+00 429.1 0.00024654 -9159.3922794352 1.33E-03
219 Broy./Diag. 0.10E+00 424.9 0.00035259 -9159.3928721074 -5.93E-04
220 Broy./Diag. 0.10E+00 429.9 0.00048744 -9159.3936473054 -7.75E-04
221 Broy./Diag. 0.10E+00 429.7 0.00028114 -9159.3932888477 3.58E-04
222 Broy./Diag. 0.10E+00 429.3 0.00030701 -9159.3922653304 1.02E-03
223 Broy./Diag. 0.10E+00 427.9 0.00020506 -9159.3940730890 -1.81E-03
224 Broy./Diag. 0.10E+00 430.1 0.00027588 -9159.3936244476 4.49E-04
225 Broy./Diag. 0.10E+00 428.3 0.00019629 -9159.3932904089 3.34E-04
226 Broy./Diag. 0.10E+00 429.4 0.00021564 -9159.3934658348 -1.75E-04
227 Broy./Diag. 0.10E+00 424.1 0.00018759 -9159.3945709815 -1.11E-03
228 Broy./Diag. 0.10E+00 425.8 0.00023960 -9159.3930168310 1.55E-03
229 Broy./Diag. 0.10E+00 432.5 0.00026777 -9159.3940534678 -1.04E-03
230 Broy./Diag. 0.10E+00 428.2 0.00047218 -9159.3947122791 -6.59E-04
231 Broy./Diag. 0.10E+00 428.9 0.00023977 -9159.3942601261 4.52E-04
232 Broy./Diag. 0.10E+00 428.2 0.00032078 -9159.3933314444 9.29E-04
233 Broy./Diag. 0.10E+00 432.4 0.00018439 -9159.3951502295 -1.82E-03
234 Broy./Diag. 0.10E+00 430.0 0.00024593 -9159.3946385227 5.12E-04
235 Broy./Diag. 0.10E+00 427.7 0.00021108 -9159.3944422273 1.96E-04
236 Broy./Diag. 0.10E+00 424.6 0.00017028 -9159.3945143740 -7.21E-05
237 Broy./Diag. 0.10E+00 428.0 0.00019794 -9159.3953897308 -8.75E-04
238 Broy./Diag. 0.10E+00 430.9 0.00019584 -9159.3939534347 1.44E-03
239 Broy./Diag. 0.10E+00 430.7 0.00015613 -9159.3952667987 -1.31E-03
240 Broy./Diag. 0.10E+00 429.8 0.00039316 -9159.3955412264 -2.74E-04
241 Broy./Diag. 0.10E+00 425.8 0.00023811 -9159.3950061669 5.35E-04
242 Broy./Diag. 0.10E+00 430.0 0.00028100 -9159.3943019210 7.04E-04
243 Broy./Diag. 0.10E+00 429.9 0.00013576 -9159.3958646096 -1.56E-03
244 Broy./Diag. 0.10E+00 428.3 0.00017867 -9159.3953473193 5.17E-04
245 Broy./Diag. 0.10E+00 428.9 0.00019108 -9159.3951675778 1.80E-04
246 Broy./Diag. 0.10E+00 430.7 0.00011096 -9159.3951149703 5.26E-05
247 Broy./Diag. 0.10E+00 431.8 0.00016787 -9159.3957073471 -5.92E-04
248 Broy./Diag. 0.10E+00 427.2 0.00013484 -9159.3946633438 1.04E-03
249 Broy./Diag. 0.10E+00 428.4 0.00012411 -9159.3958645743 -1.20E-03
250 Broy./Diag. 0.10E+00 427.6 0.00028494 -9159.3957241687 1.40E-04
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2592.0000105694 -0.0000105694
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: -0.0000106418
Total charge density g-space grids: -0.0000106418
Overlap energy of the core charge distribution: 0.02334999895460
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5951.23916749824730
Hartree energy: 8202.77372030160404
Exchange-correlation energy: -1608.13424574001829
Dispersion energy: -1.94509245985639
Electronic entropic energy: -0.01138281466055
Fermi energy: -0.04651201864039
Total energy: -9159.39572416867486
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.225434 -1.225434
2 Ca 1 9.954026 0.045974
3 Ca 1 10.157054 -0.157054
4 Ca 1 9.663993 0.336007
5 Ca 1 9.962289 0.037711
6 Ca 1 9.831172 0.168828
7 Ca 1 10.157060 -0.157060
8 Ca 1 9.663992 0.336008
9 Ca 1 9.360761 0.639239
10 Ca 1 9.393367 0.606633
11 Ca 1 9.411470 0.588530
12 Ca 1 9.885150 0.114850
13 Ca 1 9.962290 0.037710
14 Ca 1 9.831173 0.168827
15 Ca 1 9.411471 0.588529
16 Ca 1 9.885151 0.114849
17 Ca 1 9.375495 0.624505
18 Ca 1 10.356400 -0.356400
19 F 2 6.484999 0.515001
20 F 2 6.786765 0.213235
21 F 2 6.786764 0.213236
22 F 2 7.619452 -0.619452
23 F 2 6.789100 0.210900
24 F 2 6.788610 0.211390
25 F 2 7.622017 -0.622017
26 F 2 7.622377 -0.622377
27 F 2 6.800891 0.199109
28 F 2 6.597000 0.403000
29 F 2 7.583203 -0.583203
30 F 2 6.828010 0.171990
31 F 2 6.789100 0.210900
32 F 2 7.622017 -0.622017
33 F 2 6.788611 0.211389
34 F 2 7.622377 -0.622377
35 F 2 7.625663 -0.625663
36 F 2 7.626983 -0.626983
37 F 2 7.626983 -0.626983
38 F 2 7.627347 -0.627347
39 F 2 7.593171 -0.593171
40 F 2 6.834573 0.165427
41 F 2 7.590732 -0.590732
42 F 2 6.834273 0.165727
43 F 2 6.800892 0.199108
44 F 2 7.583202 -0.583202
45 F 2 6.597002 0.402998
46 F 2 6.828010 0.171990
47 F 2 7.593171 -0.593171
48 F 2 7.590732 -0.590732
49 F 2 6.834573 0.165427
50 F 2 6.834274 0.165726
51 F 2 7.535065 -0.535065
52 F 2 6.672552 0.327448
53 F 2 6.672554 0.327446
54 F 2 6.305874 0.694126
55 Ca 1 10.848777 -0.848777
56 Ca 1 10.848782 -0.848782
57 Ca 1 10.362848 -0.362848
58 Ca 1 9.375166 0.624834
59 Ca 1 11.109508 -1.109508
60 Ca 1 9.472775 0.527225
61 Ca 1 9.375164 0.624836
62 Ca 1 10.362840 -0.362840
63 Ca 1 8.705685 1.294315
64 Ca 1 8.705685 1.294315
65 Ca 1 9.801859 0.198141
66 Ca 1 8.731609 1.268391
67 Ca 1 9.472779 0.527221
68 Ca 1 11.109480 -1.109480
69 Ca 1 8.731608 1.268392
70 Ca 1 9.801867 0.198133
71 Ca 1 9.798821 0.201179
72 Ca 1 9.798815 0.201185
73 F 2 6.449250 0.550750
74 F 2 6.796731 0.203269
75 F 2 6.796730 0.203270
76 F 2 7.638854 -0.638854
77 F 2 6.745369 0.254631
78 F 2 6.793249 0.206751
79 F 2 7.631848 -0.631848
80 F 2 7.631613 -0.631613
81 F 2 6.754986 0.245014
82 F 2 6.526951 0.473049
83 F 2 7.575262 -0.575262
84 F 2 6.814742 0.185258
85 F 2 6.745363 0.254637
86 F 2 7.631847 -0.631847
87 F 2 6.793254 0.206746
88 F 2 7.631614 -0.631614
89 F 2 7.634479 -0.634479
90 F 2 7.631678 -0.631678
91 F 2 7.631678 -0.631678
92 F 2 7.619069 -0.619069
93 F 2 7.597180 -0.597180
94 F 2 6.862862 0.137138
95 F 2 7.598409 -0.598409
96 F 2 6.819673 0.180327
97 F 2 6.754984 0.245016
98 F 2 7.575260 -0.575260
99 F 2 6.526960 0.473040
100 F 2 6.814742 0.185258
101 F 2 7.597180 -0.597180
102 F 2 7.598409 -0.598409
103 F 2 6.862861 0.137139
104 F 2 6.819678 0.180322
105 F 2 7.534930 -0.534930
106 F 2 6.756823 0.243177
107 F 2 6.756810 0.243190
108 F 2 6.472686 0.527314
109 Ca 1 9.963245 0.036755
110 Ca 1 8.990890 1.009110
111 Ca 1 9.221998 0.778002
112 Ca 1 8.952605 1.047395
113 Ca 1 9.405379 0.594621
114 Ca 1 9.398248 0.601752
115 Ca 1 9.222013 0.777987
116 Ca 1 8.952605 1.047395
117 Ca 1 8.794820 1.205180
118 Ca 1 8.790847 1.209153
119 Ca 1 8.824015 1.175985
120 Ca 1 9.198019 0.801981
121 Ca 1 9.405355 0.594645
122 Ca 1 9.398244 0.601756
123 Ca 1 8.824013 1.175987
124 Ca 1 9.198004 0.801996
125 Ca 1 9.056578 0.943422
126 Ca 1 9.718752 0.281248
127 F 2 7.487995 -0.487995
128 F 2 7.578829 -0.578829
129 F 2 7.578833 -0.578833
130 F 2 7.552918 -0.552918
131 F 2 7.589837 -0.589837
132 F 2 7.557602 -0.557602
133 F 2 7.590791 -0.590791
134 F 2 7.557131 -0.557131
135 F 2 7.460845 -0.460845
136 F 2 7.534021 -0.534021
137 F 2 7.569056 -0.569056
138 F 2 7.482470 -0.482470
139 F 2 7.589842 -0.589842
140 F 2 7.590792 -0.590792
141 F 2 7.557576 -0.557576
142 F 2 7.557128 -0.557128
143 F 2 7.593726 -0.593726
144 F 2 7.591059 -0.591059
145 F 2 7.591057 -0.591057
146 F 2 7.590334 -0.590334
147 F 2 7.574541 -0.574541
148 F 2 7.430302 -0.430302
149 F 2 7.550603 -0.550603
150 F 2 7.474708 -0.474708
151 F 2 7.460836 -0.460836
152 F 2 7.569055 -0.569055
153 F 2 7.534023 -0.534023
154 F 2 7.482474 -0.482474
155 F 2 7.574538 -0.574538
156 F 2 7.550602 -0.550602
157 F 2 7.430315 -0.430315
158 F 2 7.474720 -0.474720
159 F 2 7.468376 -0.468376
160 F 2 7.443560 -0.443560
161 F 2 7.443569 -0.443569
162 F 2 7.473257 -0.473257
163 Ca 1 9.018244 0.981756
164 Ca 1 9.018268 0.981732
165 Ca 1 9.040340 0.959660
166 Ca 1 8.856667 1.143333
167 Ca 1 9.353923 0.646077
168 Ca 1 8.868181 1.131819
169 Ca 1 8.856578 1.143422
170 Ca 1 9.040445 0.959555
171 Ca 1 8.833655 1.166345
172 Ca 1 8.833660 1.166340
173 Ca 1 8.983913 1.016087
174 Ca 1 8.789864 1.210136
175 Ca 1 8.868225 1.131775
176 Ca 1 9.353932 0.646068
177 Ca 1 8.789852 1.210148
178 Ca 1 8.983902 1.016098
179 Ca 1 9.137038 0.862962
180 Ca 1 9.137044 0.862956
181 F 2 7.398997 -0.398997
182 F 2 7.527156 -0.527156
183 F 2 7.527237 -0.527237
184 F 2 7.611217 -0.611217
185 F 2 7.567514 -0.567514
186 F 2 7.480290 -0.480290
187 F 2 7.588453 -0.588453
188 F 2 7.600719 -0.600719
189 F 2 7.502378 -0.502378
190 F 2 7.450755 -0.450755
191 F 2 7.571685 -0.571685
192 F 2 7.453646 -0.453646
193 F 2 7.567499 -0.567499
194 F 2 7.588452 -0.588452
195 F 2 7.480223 -0.480223
196 F 2 7.600708 -0.600708
197 F 2 7.580459 -0.580459
198 F 2 7.586735 -0.586735
199 F 2 7.586740 -0.586740
200 F 2 7.595714 -0.595714
201 F 2 7.597360 -0.597360
202 F 2 7.423554 -0.423554
203 F 2 7.566265 -0.566265
204 F 2 7.428705 -0.428705
205 F 2 7.502389 -0.502389
206 F 2 7.571697 -0.571697
207 F 2 7.450751 -0.450751
208 F 2 7.453665 -0.453665
209 F 2 7.597366 -0.597366
210 F 2 7.566268 -0.566268
211 F 2 7.423568 -0.423568
212 F 2 7.428812 -0.428812
213 F 2 7.507600 -0.507600
214 F 2 7.471000 -0.471000
215 F 2 7.471033 -0.471033
216 F 2 7.428279 -0.428279
217 Ca 1 9.128572 0.871428
218 Ca 1 8.735343 1.264657
219 Ca 1 8.967413 1.032587
220 Ca 1 8.789254 1.210746
221 Ca 1 9.114302 0.885698
222 Ca 1 9.088439 0.911561
223 Ca 1 8.967392 1.032608
224 Ca 1 8.789456 1.210544
225 Ca 1 8.790169 1.209831
226 Ca 1 8.820514 1.179486
227 Ca 1 8.829099 1.170901
228 Ca 1 8.947251 1.052749
229 Ca 1 9.114347 0.885653
230 Ca 1 9.088356 0.911644
231 Ca 1 8.829093 1.170907
232 Ca 1 8.947297 1.052703
233 Ca 1 8.802881 1.197119
234 Ca 1 9.042497 0.957503
235 F 2 7.064586 -0.064586
236 F 2 7.415862 -0.415862
237 F 2 7.416067 -0.416067
238 F 2 7.544057 -0.544057
239 F 2 7.496755 -0.496755
240 F 2 7.447015 -0.447015
241 F 2 7.623530 -0.623530
242 F 2 7.606658 -0.606658
243 F 2 7.505716 -0.505716
244 F 2 7.382430 -0.382430
245 F 2 7.580869 -0.580869
246 F 2 7.468164 -0.468164
247 F 2 7.496815 -0.496815
248 F 2 7.623533 -0.623533
249 F 2 7.446887 -0.446887
250 F 2 7.606670 -0.606670
251 F 2 7.593115 -0.593115
252 F 2 7.600068 -0.600068
253 F 2 7.600070 -0.600070
254 F 2 7.595526 -0.595526
255 F 2 7.564054 -0.564054
256 F 2 7.482957 -0.482957
257 F 2 7.596907 -0.596907
258 F 2 7.494651 -0.494651
259 F 2 7.505784 -0.505784
260 F 2 7.580874 -0.580874
261 F 2 7.382432 -0.382432
262 F 2 7.468137 -0.468137
263 F 2 7.564056 -0.564056
264 F 2 7.596904 -0.596904
265 F 2 7.482957 -0.482957
266 F 2 7.494564 -0.494564
267 F 2 7.533960 -0.533960
268 F 2 7.569610 -0.569610
269 F 2 7.569588 -0.569588
270 F 2 7.514366 -0.514366
271 Ca 1 8.934725 1.065275
272 Ca 1 8.934698 1.065302
273 Ca 1 8.923682 1.076318
274 Ca 1 8.716849 1.283151
275 Ca 1 9.056639 0.943361
276 Ca 1 8.786994 1.213006
277 Ca 1 8.716878 1.283122
278 Ca 1 8.923664 1.076336
279 Ca 1 8.786471 1.213529
280 Ca 1 8.786466 1.213534
281 Ca 1 8.932342 1.067658
282 Ca 1 8.813175 1.186825
283 Ca 1 8.786960 1.213040
284 Ca 1 9.056655 0.943345
285 Ca 1 8.813164 1.186836
286 Ca 1 8.932300 1.067700
287 Ca 1 8.813375 1.186625
288 Ca 1 8.813343 1.186657
289 F 2 6.916868 0.083132
290 F 2 7.233837 -0.233837
291 F 2 7.233835 -0.233835
292 F 2 7.444401 -0.444401
293 F 2 7.302570 -0.302570
294 F 2 7.366890 -0.366890
295 F 2 7.394791 -0.394791
296 F 2 7.414867 -0.414867
297 F 2 7.477932 -0.477932
298 F 2 7.165110 -0.165110
299 F 2 7.508675 -0.508675
300 F 2 7.359072 -0.359072
301 F 2 7.302602 -0.302602
302 F 2 7.394785 -0.394785
303 F 2 7.366944 -0.366944
304 F 2 7.414871 -0.414871
305 F 2 7.442326 -0.442326
306 F 2 7.446683 -0.446683
307 F 2 7.446678 -0.446678
308 F 2 7.518370 -0.518370
309 F 2 7.536904 -0.536904
310 F 2 7.293195 -0.293195
311 F 2 7.519688 -0.519688
312 F 2 7.311500 -0.311500
313 F 2 7.477948 -0.477948
314 F 2 7.508652 -0.508652
315 F 2 7.165159 -0.165159
316 F 2 7.359076 -0.359076
317 F 2 7.536902 -0.536902
318 F 2 7.519693 -0.519693
319 F 2 7.293181 -0.293181
320 F 2 7.311521 -0.311521
321 F 2 7.541555 -0.541555
322 F 2 7.365655 -0.365655
323 F 2 7.365690 -0.365690
324 F 2 7.268997 -0.268997
# Total charge 2592.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.326 -1.326
2 Ca 1 10.000 10.823 -0.823
3 Ca 1 10.000 10.681 -0.681
4 Ca 1 10.000 10.554 -0.554
5 Ca 1 10.000 10.473 -0.473
6 Ca 1 10.000 10.540 -0.540
7 Ca 1 10.000 10.681 -0.681
8 Ca 1 10.000 10.554 -0.554
9 Ca 1 10.000 10.313 -0.313
10 Ca 1 10.000 10.319 -0.319
11 Ca 1 10.000 10.338 -0.338
12 Ca 1 10.000 10.534 -0.534
13 Ca 1 10.000 10.473 -0.473
14 Ca 1 10.000 10.540 -0.540
15 Ca 1 10.000 10.338 -0.338
16 Ca 1 10.000 10.534 -0.534
17 Ca 1 10.000 10.291 -0.291
18 Ca 1 10.000 10.991 -0.991
19 F 2 7.000 6.179 0.821
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.375 0.625
25 F 2 7.000 6.645 0.355
26 F 2 7.000 6.646 0.354
27 F 2 7.000 6.309 0.691
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.577 0.423
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.645 0.355
33 F 2 7.000 6.375 0.625
34 F 2 7.000 6.646 0.354
35 F 2 7.000 6.645 0.355
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.645 0.355
39 F 2 7.000 6.576 0.424
40 F 2 7.000 6.258 0.742
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.261 0.739
43 F 2 7.000 6.309 0.691
44 F 2 7.000 6.577 0.423
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.576 0.424
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.258 0.742
50 F 2 7.000 6.261 0.739
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.165 0.835
53 F 2 7.000 6.165 0.835
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.818 -1.818
56 Ca 1 10.000 11.819 -1.819
57 Ca 1 10.000 11.288 -1.288
58 Ca 1 10.000 11.134 -1.134
59 Ca 1 10.000 11.968 -1.968
60 Ca 1 10.000 11.073 -1.073
61 Ca 1 10.000 11.134 -1.134
62 Ca 1 10.000 11.288 -1.288
63 Ca 1 10.000 10.707 -0.707
64 Ca 1 10.000 10.707 -0.707
65 Ca 1 10.000 11.076 -1.076
66 Ca 1 10.000 10.656 -0.656
67 Ca 1 10.000 11.073 -1.073
68 Ca 1 10.000 11.968 -1.968
69 Ca 1 10.000 10.656 -0.656
70 Ca 1 10.000 11.076 -1.076
71 Ca 1 10.000 10.923 -0.923
72 Ca 1 10.000 10.923 -0.923
73 F 2 7.000 6.298 0.702
74 F 2 7.000 6.476 0.524
75 F 2 7.000 6.476 0.524
76 F 2 7.000 6.651 0.349
77 F 2 7.000 6.497 0.503
78 F 2 7.000 6.458 0.542
79 F 2 7.000 6.667 0.333
80 F 2 7.000 6.604 0.396
81 F 2 7.000 6.363 0.637
82 F 2 7.000 6.185 0.815
83 F 2 7.000 6.502 0.498
84 F 2 7.000 6.333 0.667
85 F 2 7.000 6.497 0.503
86 F 2 7.000 6.667 0.333
87 F 2 7.000 6.458 0.542
88 F 2 7.000 6.604 0.396
89 F 2 7.000 6.617 0.383
90 F 2 7.000 6.616 0.384
91 F 2 7.000 6.616 0.384
92 F 2 7.000 6.601 0.399
93 F 2 7.000 6.502 0.498
94 F 2 7.000 6.341 0.659
95 F 2 7.000 6.469 0.531
96 F 2 7.000 6.316 0.684
97 F 2 7.000 6.363 0.637
98 F 2 7.000 6.502 0.498
99 F 2 7.000 6.185 0.815
100 F 2 7.000 6.333 0.667
101 F 2 7.000 6.502 0.498
102 F 2 7.000 6.469 0.531
103 F 2 7.000 6.341 0.659
104 F 2 7.000 6.316 0.684
105 F 2 7.000 6.457 0.543
106 F 2 7.000 6.276 0.724
107 F 2 7.000 6.276 0.724
108 F 2 7.000 6.089 0.911
109 Ca 1 10.000 10.903 -0.903
110 Ca 1 10.000 11.138 -1.138
111 Ca 1 10.000 10.896 -0.896
112 Ca 1 10.000 11.053 -1.053
113 Ca 1 10.000 10.821 -0.821
114 Ca 1 10.000 11.227 -1.227
115 Ca 1 10.000 10.896 -0.896
116 Ca 1 10.000 11.053 -1.053
117 Ca 1 10.000 10.858 -0.858
118 Ca 1 10.000 10.826 -0.826
119 Ca 1 10.000 10.773 -0.773
120 Ca 1 10.000 10.889 -0.889
121 Ca 1 10.000 10.821 -0.821
122 Ca 1 10.000 11.227 -1.227
123 Ca 1 10.000 10.773 -0.773
124 Ca 1 10.000 10.889 -0.889
125 Ca 1 10.000 10.733 -0.733
126 Ca 1 10.000 10.714 -0.714
127 F 2 7.000 6.739 0.261
128 F 2 7.000 6.819 0.181
129 F 2 7.000 6.819 0.181
130 F 2 7.000 6.531 0.469
131 F 2 7.000 6.930 0.070
132 F 2 7.000 6.842 0.158
133 F 2 7.000 6.545 0.455
134 F 2 7.000 6.500 0.500
135 F 2 7.000 6.725 0.275
136 F 2 7.000 6.863 0.137
137 F 2 7.000 6.469 0.531
138 F 2 7.000 6.527 0.473
139 F 2 7.000 6.930 0.070
140 F 2 7.000 6.545 0.455
141 F 2 7.000 6.842 0.158
142 F 2 7.000 6.500 0.500
143 F 2 7.000 6.596 0.404
144 F 2 7.000 6.575 0.425
145 F 2 7.000 6.575 0.425
146 F 2 7.000 6.585 0.415
147 F 2 7.000 6.532 0.468
148 F 2 7.000 6.486 0.514
149 F 2 7.000 6.486 0.514
150 F 2 7.000 6.621 0.379
151 F 2 7.000 6.725 0.275
152 F 2 7.000 6.469 0.531
153 F 2 7.000 6.863 0.137
154 F 2 7.000 6.527 0.473
155 F 2 7.000 6.532 0.468
156 F 2 7.000 6.486 0.514
157 F 2 7.000 6.486 0.514
158 F 2 7.000 6.621 0.379
159 F 2 7.000 6.445 0.555
160 F 2 7.000 6.400 0.600
161 F 2 7.000 6.400 0.600
162 F 2 7.000 6.405 0.595
163 Ca 1 10.000 10.888 -0.888
164 Ca 1 10.000 10.888 -0.888
165 Ca 1 10.000 10.876 -0.876
166 Ca 1 10.000 10.943 -0.943
167 Ca 1 10.000 10.686 -0.686
168 Ca 1 10.000 10.929 -0.929
169 Ca 1 10.000 10.942 -0.942
170 Ca 1 10.000 10.876 -0.876
171 Ca 1 10.000 10.848 -0.848
172 Ca 1 10.000 10.848 -0.848
173 Ca 1 10.000 10.839 -0.839
174 Ca 1 10.000 10.844 -0.844
175 Ca 1 10.000 10.929 -0.929
176 Ca 1 10.000 10.686 -0.686
177 Ca 1 10.000 10.844 -0.844
178 Ca 1 10.000 10.839 -0.839
179 Ca 1 10.000 10.740 -0.740
180 Ca 1 10.000 10.740 -0.740
181 F 2 7.000 6.574 0.426
182 F 2 7.000 6.775 0.225
183 F 2 7.000 6.775 0.225
184 F 2 7.000 6.568 0.432
185 F 2 7.000 6.728 0.272
186 F 2 7.000 6.795 0.205
187 F 2 7.000 6.546 0.454
188 F 2 7.000 6.549 0.451
189 F 2 7.000 6.581 0.419
190 F 2 7.000 6.587 0.413
191 F 2 7.000 6.540 0.460
192 F 2 7.000 6.452 0.548
193 F 2 7.000 6.728 0.272
194 F 2 7.000 6.546 0.454
195 F 2 7.000 6.795 0.205
196 F 2 7.000 6.549 0.451
197 F 2 7.000 6.573 0.427
198 F 2 7.000 6.563 0.437
199 F 2 7.000 6.563 0.437
200 F 2 7.000 6.581 0.419
201 F 2 7.000 6.610 0.390
202 F 2 7.000 6.502 0.498
203 F 2 7.000 6.579 0.421
204 F 2 7.000 6.491 0.509
205 F 2 7.000 6.581 0.419
206 F 2 7.000 6.540 0.460
207 F 2 7.000 6.587 0.413
208 F 2 7.000 6.452 0.548
209 F 2 7.000 6.610 0.390
210 F 2 7.000 6.579 0.421
211 F 2 7.000 6.502 0.498
212 F 2 7.000 6.491 0.509
213 F 2 7.000 6.501 0.499
214 F 2 7.000 6.422 0.578
215 F 2 7.000 6.422 0.578
216 F 2 7.000 6.400 0.600
217 Ca 1 10.000 10.841 -0.841
218 Ca 1 10.000 11.037 -1.037
219 Ca 1 10.000 10.840 -0.840
220 Ca 1 10.000 10.942 -0.942
221 Ca 1 10.000 11.029 -1.029
222 Ca 1 10.000 11.045 -1.045
223 Ca 1 10.000 10.840 -0.840
224 Ca 1 10.000 10.943 -0.943
225 Ca 1 10.000 10.873 -0.873
226 Ca 1 10.000 10.832 -0.832
227 Ca 1 10.000 10.883 -0.883
228 Ca 1 10.000 10.786 -0.786
229 Ca 1 10.000 11.028 -1.028
230 Ca 1 10.000 11.045 -1.045
231 Ca 1 10.000 10.883 -0.883
232 Ca 1 10.000 10.786 -0.786
233 Ca 1 10.000 10.813 -0.813
234 Ca 1 10.000 10.464 -0.464
235 F 2 7.000 6.704 0.296
236 F 2 7.000 6.747 0.253
237 F 2 7.000 6.747 0.253
238 F 2 7.000 6.613 0.387
239 F 2 7.000 6.769 0.231
240 F 2 7.000 6.692 0.308
241 F 2 7.000 6.647 0.353
242 F 2 7.000 6.553 0.447
243 F 2 7.000 6.752 0.248
244 F 2 7.000 6.573 0.427
245 F 2 7.000 6.529 0.471
246 F 2 7.000 6.486 0.514
247 F 2 7.000 6.769 0.231
248 F 2 7.000 6.647 0.353
249 F 2 7.000 6.692 0.308
250 F 2 7.000 6.553 0.447
251 F 2 7.000 6.610 0.390
252 F 2 7.000 6.610 0.390
253 F 2 7.000 6.610 0.390
254 F 2 7.000 6.561 0.439
255 F 2 7.000 6.552 0.448
256 F 2 7.000 6.503 0.497
257 F 2 7.000 6.564 0.436
258 F 2 7.000 6.567 0.433
259 F 2 7.000 6.752 0.248
260 F 2 7.000 6.529 0.471
261 F 2 7.000 6.573 0.427
262 F 2 7.000 6.486 0.514
263 F 2 7.000 6.552 0.448
264 F 2 7.000 6.564 0.436
265 F 2 7.000 6.503 0.497
266 F 2 7.000 6.568 0.432
267 F 2 7.000 6.673 0.327
268 F 2 7.000 6.551 0.449
269 F 2 7.000 6.551 0.449
270 F 2 7.000 6.512 0.488
271 Ca 1 10.000 11.120 -1.120
272 Ca 1 10.000 11.120 -1.120
273 Ca 1 10.000 11.104 -1.104
274 Ca 1 10.000 10.904 -0.904
275 Ca 1 10.000 11.054 -1.054
276 Ca 1 10.000 10.897 -0.897
277 Ca 1 10.000 10.904 -0.904
278 Ca 1 10.000 11.104 -1.104
279 Ca 1 10.000 10.941 -0.941
280 Ca 1 10.000 10.941 -0.941
281 Ca 1 10.000 10.973 -0.973
282 Ca 1 10.000 10.897 -0.897
283 Ca 1 10.000 10.897 -0.897
284 Ca 1 10.000 11.054 -1.054
285 Ca 1 10.000 10.897 -0.897
286 Ca 1 10.000 10.972 -0.972
287 Ca 1 10.000 10.609 -0.609
288 Ca 1 10.000 10.609 -0.609
289 F 2 7.000 6.853 0.147
290 F 2 7.000 6.653 0.347
291 F 2 7.000 6.653 0.347
292 F 2 7.000 6.757 0.243
293 F 2 7.000 6.660 0.340
294 F 2 7.000 6.665 0.335
295 F 2 7.000 6.681 0.319
296 F 2 7.000 6.702 0.298
297 F 2 7.000 6.587 0.413
298 F 2 7.000 6.701 0.299
299 F 2 7.000 6.625 0.375
300 F 2 7.000 6.720 0.280
301 F 2 7.000 6.660 0.340
302 F 2 7.000 6.681 0.319
303 F 2 7.000 6.665 0.335
304 F 2 7.000 6.702 0.298
305 F 2 7.000 6.701 0.299
306 F 2 7.000 6.700 0.300
307 F 2 7.000 6.700 0.300
308 F 2 7.000 6.749 0.251
309 F 2 7.000 6.619 0.381
310 F 2 7.000 6.723 0.277
311 F 2 7.000 6.643 0.357
312 F 2 7.000 6.724 0.276
313 F 2 7.000 6.587 0.413
314 F 2 7.000 6.625 0.375
315 F 2 7.000 6.701 0.299
316 F 2 7.000 6.720 0.280
317 F 2 7.000 6.619 0.381
318 F 2 7.000 6.643 0.357
319 F 2 7.000 6.723 0.277
320 F 2 7.000 6.724 0.276
321 F 2 7.000 6.466 0.534
322 F 2 7.000 6.773 0.227
323 F 2 7.000 6.773 0.227
324 F 2 7.000 6.647 0.353
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9159.395116621581110
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -9159.3951166216
Real energy change = -0.8536710074
Predicted change in energy = -0.8692930014
Scaling factor = 0.3496659344
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 75073.117
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.1005694662
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.0942457536
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0163006212
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Step is scaled; Scaling factor = 0.21637
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 421.2 1.25069688 -9160.3920644731 -9.16E+03
2 Broy./Diag. 0.10E+00 427.3 1.19666939 -9158.1350034429 2.26E+00
3 Broy./Diag. 0.10E+00 417.6 0.81587337 -9178.9498805045 -2.08E+01
4 Broy./Diag. 0.10E+00 426.6 0.46547017 -9165.5206513493 1.34E+01
5 Broy./Diag. 0.10E+00 428.0 0.46811534 -9168.4901325807 -2.97E+00
6 Broy./Diag. 0.10E+00 425.1 0.52729477 -9164.9240413697 3.57E+00
7 Broy./Diag. 0.10E+00 428.9 0.39317005 -9165.9786415878 -1.05E+00
8 Broy./Diag. 0.10E+00 429.1 0.13714056 -9165.2666882083 7.12E-01
9 Broy./Diag. 0.10E+00 428.7 0.10999791 -9164.1949102492 1.07E+00
10 Broy./Diag. 0.10E+00 427.1 0.11467998 -9163.8549885707 3.40E-01
11 Broy./Diag. 0.10E+00 430.9 0.12248046 -9162.1974075467 1.66E+00
12 Broy./Diag. 0.10E+00 427.3 0.07710152 -9161.2885411984 9.09E-01
13 Broy./Diag. 0.10E+00 420.3 0.07685845 -9160.5145964796 7.74E-01
14 Broy./Diag. 0.10E+00 429.4 0.07861237 -9161.3302893017 -8.16E-01
15 Broy./Diag. 0.10E+00 427.8 0.09102342 -9160.6321100725 6.98E-01
16 Broy./Diag. 0.10E+00 428.8 0.07106725 -9160.6906094181 -5.85E-02
17 Broy./Diag. 0.10E+00 429.2 0.04867706 -9161.0252941562 -3.35E-01
18 Broy./Diag. 0.10E+00 427.7 0.05636594 -9160.6044341807 4.21E-01
19 Broy./Diag. 0.10E+00 428.7 0.03277098 -9160.4966365943 1.08E-01
20 Broy./Diag. 0.10E+00 430.1 0.02745214 -9160.7673084096 -2.71E-01
21 Broy./Diag. 0.10E+00 426.9 0.02851880 -9160.6105092253 1.57E-01
22 Broy./Diag. 0.10E+00 431.7 0.02602510 -9160.5670215359 4.35E-02
23 Broy./Diag. 0.10E+00 428.0 0.02248339 -9160.6088226011 -4.18E-02
24 Broy./Diag. 0.10E+00 429.4 0.02297030 -9160.5755383623 3.33E-02
25 Broy./Diag. 0.10E+00 430.9 0.02768794 -9160.4264763123 1.49E-01
26 Broy./Diag. 0.10E+00 431.1 0.02972754 -9160.6068449191 -1.80E-01
27 Broy./Diag. 0.10E+00 429.7 0.02184117 -9160.6573851542 -5.05E-02
28 Broy./Diag. 0.10E+00 429.3 0.01276436 -9160.3585419791 2.99E-01
29 Broy./Diag. 0.10E+00 428.5 0.01180773 -9160.3758261627 -1.73E-02
30 Broy./Diag. 0.10E+00 428.1 0.01139566 -9160.4277190796 -5.19E-02
31 Broy./Diag. 0.10E+00 426.8 0.00907790 -9160.3330549569 9.47E-02
32 Broy./Diag. 0.10E+00 429.6 0.00948466 -9160.2736271680 5.94E-02
33 Broy./Diag. 0.10E+00 430.5 0.00773433 -9160.2702344604 3.39E-03
34 Broy./Diag. 0.10E+00 427.1 0.00849944 -9160.2103791098 5.99E-02
35 Broy./Diag. 0.10E+00 428.2 0.01179243 -9160.1998162407 1.06E-02
36 Broy./Diag. 0.10E+00 428.3 0.01682824 -9160.2498518293 -5.00E-02
37 Broy./Diag. 0.10E+00 428.4 0.01301193 -9160.2177102751 3.21E-02
38 Broy./Diag. 0.10E+00 428.4 0.00587037 -9160.1274567826 9.03E-02
39 Broy./Diag. 0.10E+00 429.9 0.00982246 -9160.1810920550 -5.36E-02
40 Broy./Diag. 0.10E+00 427.8 0.00718963 -9160.1966388338 -1.55E-02
41 Broy./Diag. 0.10E+00 429.2 0.00504965 -9160.1479079304 4.87E-02
42 Broy./Diag. 0.10E+00 427.9 0.00656001 -9160.1427381979 5.17E-03
43 Broy./Diag. 0.10E+00 427.8 0.00626928 -9160.1603844139 -1.76E-02
44 Broy./Diag. 0.10E+00 427.5 0.00709566 -9160.1408925362 1.95E-02
45 Broy./Diag. 0.10E+00 420.0 0.00759633 -9160.1402016335 6.91E-04
46 Broy./Diag. 0.10E+00 426.1 0.01193819 -9160.1486900063 -8.49E-03
47 Broy./Diag. 0.10E+00 429.3 0.01148297 -9160.1199897695 2.87E-02
48 Broy./Diag. 0.10E+00 428.7 0.00877553 -9160.0740442364 4.59E-02
49 Broy./Diag. 0.10E+00 428.5 0.00592497 -9160.1379052753 -6.39E-02
50 Broy./Diag. 0.10E+00 427.7 0.00486864 -9160.1110074984 2.69E-02
51 Broy./Diag. 0.10E+00 429.7 0.00514980 -9160.0753765811 3.56E-02
52 Broy./Diag. 0.10E+00 431.1 0.00433109 -9160.0892912693 -1.39E-02
53 Broy./Diag. 0.10E+00 429.7 0.00418145 -9160.0878447128 1.45E-03
54 Broy./Diag. 0.10E+00 428.2 0.00420836 -9160.0750276779 1.28E-02
55 Broy./Diag. 0.10E+00 430.1 0.00382607 -9160.0625678855 1.25E-02
56 Broy./Diag. 0.10E+00 249.2 0.00609348 -9160.0603453608 2.22E-03
57 Broy./Diag. 0.10E+00 216.2 0.00663914 -9160.0443524121 1.60E-02
58 Broy./Diag. 0.10E+00 216.2 0.00633813 -9160.0233369650 2.10E-02
59 Broy./Diag. 0.10E+00 216.4 0.00271868 -9160.0572845000 -3.39E-02
60 Broy./Diag. 0.10E+00 216.1 0.00304396 -9160.0367682844 2.05E-02
61 Broy./Diag. 0.10E+00 216.4 0.00278327 -9160.0148032832 2.20E-02
62 Broy./Diag. 0.10E+00 215.9 0.00148407 -9160.0341005537 -1.93E-02
63 Broy./Diag. 0.10E+00 216.2 0.00206480 -9160.0335107909 5.90E-04
64 Broy./Diag. 0.10E+00 216.3 0.00215136 -9160.0274202449 6.09E-03
65 Broy./Diag. 0.10E+00 216.3 0.00248530 -9160.0228818465 4.54E-03
66 Broy./Diag. 0.10E+00 216.2 0.00266030 -9160.0281045185 -5.22E-03
67 Broy./Diag. 0.10E+00 216.2 0.00292705 -9160.0256317386 2.47E-03
68 Broy./Diag. 0.10E+00 216.4 0.00353136 -9160.0237777391 1.85E-03
69 Broy./Diag. 0.10E+00 216.1 0.00189845 -9160.0405627826 -1.68E-02
70 Broy./Diag. 0.10E+00 216.4 0.00162956 -9160.0262246110 1.43E-02
71 Broy./Diag. 0.10E+00 216.1 0.00200488 -9160.0266800010 -4.55E-04
72 Broy./Diag. 0.10E+00 216.1 0.00126221 -9160.0443827745 -1.77E-02
73 Broy./Diag. 0.10E+00 216.2 0.00135714 -9160.0427966843 1.59E-03
74 Broy./Diag. 0.10E+00 216.6 0.00160753 -9160.0376859032 5.11E-03
75 Broy./Diag. 0.10E+00 216.1 0.00147140 -9160.0375320751 1.54E-04
76 Broy./Diag. 0.10E+00 216.3 0.00136639 -9160.0490990096 -1.16E-02
77 Broy./Diag. 0.10E+00 216.7 0.00155228 -9160.0473699372 1.73E-03
78 Broy./Diag. 0.10E+00 217.9 0.00169681 -9160.0454400912 1.93E-03
79 Broy./Diag. 0.10E+00 217.4 0.00121069 -9160.0506775133 -5.24E-03
80 Broy./Diag. 0.10E+00 217.3 0.00106307 -9160.0444496434 6.23E-03
81 Broy./Diag. 0.10E+00 217.6 0.00136485 -9160.0482149020 -3.77E-03
82 Broy./Diag. 0.10E+00 216.3 0.00085578 -9160.0577834287 -9.57E-03
83 Broy./Diag. 0.10E+00 216.4 0.00077865 -9160.0519021572 5.88E-03
84 Broy./Diag. 0.10E+00 216.2 0.00098828 -9160.0479924103 3.91E-03
85 Broy./Diag. 0.10E+00 216.2 0.00076187 -9160.0489902652 -9.98E-04
86 Broy./Diag. 0.10E+00 855.0 0.00065221 -9160.0585099807 -9.52E-03
87 Broy./Diag. 0.10E+00 1703.8 0.00078404 -9160.0551595394 3.35E-03
88 Broy./Diag. 0.10E+00 2554.5 0.00087767 -9160.0532470164 1.91E-03
89 Broy./Diag. 0.10E+00 3115.6 0.00077836 -9160.0557677474 -2.52E-03
90 Broy./Diag. 0.10E+00 3240.3 0.00070936 -9160.0541306575 1.64E-03
91 Broy./Diag. 0.10E+00 3031.5 0.00102607 -9160.0577063171 -3.58E-03
92 Broy./Diag. 0.10E+00 3176.2 0.00069627 -9160.0624795325 -4.77E-03
93 Broy./Diag. 0.10E+00 3080.2 0.00053474 -9160.0566378340 5.84E-03
94 Broy./Diag. 0.10E+00 3055.9 0.00077970 -9160.0556212472 1.02E-03
95 Broy./Diag. 0.10E+00 3095.2 0.00047866 -9160.0579555274 -2.33E-03
96 Broy./Diag. 0.10E+00 3195.6 0.00047408 -9160.0651133800 -7.16E-03
97 Broy./Diag. 0.10E+00 2961.9 0.00053107 -9160.0615308141 3.58E-03
98 Broy./Diag. 0.10E+00 3113.6 0.00060783 -9160.0604598891 1.07E-03
99 Broy./Diag. 0.10E+00 3313.7 0.00058736 -9160.0628045781 -2.34E-03
100 Broy./Diag. 0.10E+00 3112.8 0.00060928 -9160.0627886789 1.59E-05
101 Broy./Diag. 0.10E+00 2942.3 0.00091417 -9160.0657523296 -2.96E-03
102 Broy./Diag. 0.10E+00 3074.0 0.00062111 -9160.0683936042 -2.64E-03
103 Broy./Diag. 0.10E+00 3067.5 0.00036743 -9160.0634052493 4.99E-03
104 Broy./Diag. 0.10E+00 3085.7 0.00057828 -9160.0645349884 -1.13E-03
105 Broy./Diag. 0.10E+00 3151.4 0.00041697 -9160.0668368261 -2.30E-03
106 Broy./Diag. 0.10E+00 3058.6 0.00039992 -9160.0715154147 -4.68E-03
107 Broy./Diag. 0.10E+00 3083.1 0.00038148 -9160.0684912138 3.02E-03
108 Broy./Diag. 0.10E+00 3217.8 0.00044802 -9160.0679517520 5.39E-04
109 Broy./Diag. 0.10E+00 3027.4 0.00050866 -9160.0699507264 -2.00E-03
110 Broy./Diag. 0.10E+00 2624.5 0.00053197 -9160.0701518477 -2.01E-04
111 Broy./Diag. 0.10E+00 2651.0 0.00073871 -9160.0720106104 -1.86E-03
112 Broy./Diag. 0.10E+00 2643.6 0.00053263 -9160.0731223026 -1.11E-03
113 Broy./Diag. 0.10E+00 2705.0 0.00025566 -9160.0689726223 4.15E-03
114 Broy./Diag. 0.10E+00 2606.1 0.00041922 -9160.0707218901 -1.75E-03
115 Broy./Diag. 0.10E+00 2561.1 0.00038849 -9160.0725846925 -1.86E-03
116 Broy./Diag. 0.10E+00 2879.3 0.00030336 -9160.0753924365 -2.81E-03
117 Broy./Diag. 0.10E+00 3096.2 0.00029609 -9160.0728302757 2.56E-03
118 Broy./Diag. 0.10E+00 2946.8 0.00035210 -9160.0723800730 4.50E-04
119 Broy./Diag. 0.10E+00 3256.2 0.00042001 -9160.0741863507 -1.81E-03
120 Broy./Diag. 0.10E+00 3227.1 0.00045301 -9160.0744070207 -2.21E-04
121 Broy./Diag. 0.10E+00 3223.7 0.00057763 -9160.0754155546 -1.01E-03
122 Broy./Diag. 0.10E+00 3090.9 0.00046294 -9160.0755604389 -1.45E-04
123 Broy./Diag. 0.10E+00 3084.1 0.00023570 -9160.0721942736 3.37E-03
124 Broy./Diag. 0.10E+00 2628.9 0.00031267 -9160.0742508326 -2.06E-03
125 Broy./Diag. 0.10E+00 2557.5 0.00039195 -9160.0758194743 -1.57E-03
126 Broy./Diag. 0.10E+00 2671.2 0.00021934 -9160.0774432941 -1.62E-03
127 Broy./Diag. 0.10E+00 2592.4 0.00025687 -9160.0750865101 2.36E-03
128 Broy./Diag. 0.10E+00 2457.9 0.00025570 -9160.0747074761 3.79E-04
129 Broy./Diag. 0.10E+00 2613.6 0.00032060 -9160.0762848863 -1.58E-03
130 Broy./Diag. 0.10E+00 2864.2 0.00030260 -9160.0763056874 -2.08E-05
131 Broy./Diag. 0.10E+00 1166.7 0.00042167 -9160.0765121198 -2.06E-04
132 Broy./Diag. 0.10E+00 1906.6 0.00038178 -9160.0761472848 3.65E-04
133 Broy./Diag. 0.10E+00 1609.7 0.00021567 -9160.0735749440 2.57E-03
134 Broy./Diag. 0.10E+00 898.4 0.00018887 -9160.0755365999 -1.96E-03
135 Broy./Diag. 0.10E+00 605.4 0.00031917 -9160.0764485071 -9.12E-04
136 Broy./Diag. 0.10E+00 630.7 0.00017234 -9160.0768617582 -4.13E-04
137 Broy./Diag. 0.10E+00 596.2 0.00018441 -9160.0749770006 1.88E-03
138 Broy./Diag. 0.10E+00 615.1 0.00016633 -9160.0749210764 5.59E-05
139 Broy./Diag. 0.10E+00 592.0 0.00021306 -9160.0758443772 -9.23E-04
140 Broy./Diag. 0.10E+00 607.8 0.00019836 -9160.0755406082 3.04E-04
141 Broy./Diag. 0.10E+00 607.3 0.00030562 -9160.0753946889 1.46E-04
142 Broy./Diag. 0.10E+00 627.3 0.00030426 -9160.0749929594 4.02E-04
143 Broy./Diag. 0.10E+00 392.9 0.00019155 -9160.0730756603 1.92E-03
144 Broy./Diag. 0.10E+00 352.1 0.00015114 -9160.0748218875 -1.75E-03
145 Broy./Diag. 0.10E+00 247.0 0.00026457 -9160.0751004600 -2.79E-04
146 Broy./Diag. 0.10E+00 268.4 0.00016947 -9160.0746882996 4.12E-04
147 Broy./Diag. 0.10E+00 297.6 0.00013340 -9160.0734117608 1.28E-03
148 Broy./Diag. 0.10E+00 465.3 0.00013896 -9160.0737447773 -3.33E-04
149 Broy./Diag. 0.10E+00 481.6 0.00019472 -9160.0741262084 -3.81E-04
150 Broy./Diag. 0.10E+00 411.8 0.00019896 -9160.0735177998 6.08E-04
151 Broy./Diag. 0.10E+00 418.0 0.00025473 -9160.0735090294 8.77E-06
152 Broy./Diag. 0.10E+00 412.5 0.00028172 -9160.0733206783 1.88E-04
153 Broy./Diag. 0.10E+00 440.3 0.00018519 -9160.0716676235 1.65E-03
154 Broy./Diag. 0.10E+00 470.2 0.00013302 -9160.0733591093 -1.69E-03
155 Broy./Diag. 0.10E+00 436.5 0.00022131 -9160.0731389604 2.20E-04
156 Broy./Diag. 0.10E+00 417.9 0.00017780 -9160.0722324235 9.07E-04
157 Broy./Diag. 0.10E+00 413.4 0.00012009 -9160.0715223289 7.10E-04
158 Broy./Diag. 0.10E+00 452.3 0.00014086 -9160.0721692960 -6.47E-04
159 Broy./Diag. 0.10E+00 467.5 0.00016728 -9160.0720491845 1.20E-04
160 Broy./Diag. 0.10E+00 440.6 0.00018587 -9160.0712030613 8.46E-04
161 Broy./Diag. 0.10E+00 416.4 0.00021135 -9160.0715288809 -3.26E-04
162 Broy./Diag. 0.10E+00 422.1 0.00024405 -9160.0715947847 -6.59E-05
163 Broy./Diag. 0.10E+00 447.9 0.00014772 -9160.0702985218 1.30E-03
164 Broy./Diag. 0.10E+00 473.0 0.00011832 -9160.0715988002 -1.30E-03
165 Broy./Diag. 0.10E+00 433.8 0.00016743 -9160.0709952588 6.04E-04
166 Broy./Diag. 0.10E+00 425.4 0.00016488 -9160.0701761178 8.19E-04
167 Broy./Diag. 0.10E+00 406.4 0.00009381 -9160.0699851453 1.91E-04
168 Broy./Diag. 0.10E+00 413.3 0.00011540 -9160.0706653233 -6.80E-04
169 Broy./Diag. 0.10E+00 457.7 0.00011687 -9160.0702177339 4.48E-04
170 Broy./Diag. 0.10E+00 456.1 0.00014659 -9160.0695449434 6.73E-04
171 Broy./Diag. 0.10E+00 422.7 0.00015114 -9160.0700336614 -4.89E-04
172 Broy./Diag. 0.10E+00 420.4 0.00018266 -9160.0702430350 -2.09E-04
173 Broy./Diag. 0.10E+00 383.9 0.00009660 -9160.0693555771 8.87E-04
174 Broy./Diag. 0.10E+00 477.7 0.00011551 -9160.0702340831 -8.79E-04
175 Broy./Diag. 0.10E+00 450.6 0.00011581 -9160.0695678302 6.66E-04
176 Broy./Diag. 0.10E+00 417.0 0.00012360 -9160.0690912509 4.77E-04
177 Broy./Diag. 0.10E+00 412.2 0.00005784 -9160.0692937631 -2.03E-04
178 Broy./Diag. 0.10E+00 405.0 0.00008110 -9160.0697626517 -4.69E-04
179 Broy./Diag. 0.10E+00 446.0 0.00006920 -9160.0692979318 4.65E-04
180 Broy./Diag. 0.10E+00 472.1 0.00010409 -9160.0689429909 3.55E-04
181 Broy./Diag. 0.10E+00 434.5 0.00009928 -9160.0694473410 -5.04E-04
182 Broy./Diag. 0.10E+00 422.4 0.00012882 -9160.0696694161 -2.22E-04
183 Broy./Diag. 0.10E+00 411.7 0.00006528 -9160.0690933722 5.76E-04
184 Broy./Diag. 0.10E+00 379.0 0.00010073 -9160.0697015453 -6.08E-04
185 Broy./Diag. 0.10E+00 478.4 0.00008046 -9160.0691618638 5.40E-04
186 Broy./Diag. 0.10E+00 970.1 0.00009009 -9160.0689882798 1.74E-04
187 Broy./Diag. 0.10E+00 825.6 0.00004871 -9160.0693395719 -3.51E-04
188 Broy./Diag. 0.10E+00 925.3 0.00005670 -9160.0695954114 -2.56E-04
189 Broy./Diag. 0.10E+00 973.6 0.00005602 -9160.0692150122 3.80E-04
190 Broy./Diag. 0.10E+00 805.5 0.00008237 -9160.0690710994 1.44E-04
191 Broy./Diag. 0.10E+00 829.9 0.00007033 -9160.0695623598 -4.91E-04
192 Broy./Diag. 0.10E+00 956.6 0.00010353 -9160.0697017922 -1.39E-04
193 Broy./Diag. 0.10E+00 870.3 0.00006026 -9160.0692453761 4.56E-04
194 Broy./Diag. 0.10E+00 771.7 0.00008870 -9160.0697212759 -4.76E-04
195 Broy./Diag. 0.10E+00 652.8 0.00006391 -9160.0693241299 3.97E-04
196 Broy./Diag. 0.10E+00 686.4 0.00007918 -9160.0693659517 -4.18E-05
197 Broy./Diag. 0.10E+00 545.1 0.00004951 -9160.0697512601 -3.85E-04
198 Broy./Diag. 0.10E+00 509.4 0.00004895 -9160.0698368396 -8.56E-05
199 Broy./Diag. 0.10E+00 496.8 0.00005796 -9160.0695094959 3.27E-04
200 Broy./Diag. 0.10E+00 502.1 0.00007584 -9160.0695439744 -3.45E-05
201 Broy./Diag. 0.10E+00 646.5 0.00006579 -9160.0700206332 -4.77E-04
202 Broy./Diag. 0.10E+00 642.8 0.00009193 -9160.0700398049 -1.92E-05
203 Broy./Diag. 0.10E+00 523.9 0.00005826 -9160.0696169077 4.23E-04
204 Broy./Diag. 0.10E+00 514.2 0.00007481 -9160.0700104424 -3.94E-04
205 Broy./Diag. 0.10E+00 565.8 0.00005680 -9160.0697344246 2.76E-04
206 Broy./Diag. 0.10E+00 639.7 0.00007583 -9160.0699027282 -1.68E-04
207 Broy./Diag. 0.10E+00 664.2 0.00005150 -9160.0702544393 -3.52E-04
208 Broy./Diag. 0.10E+00 530.7 0.00004094 -9160.0701932274 6.12E-05
209 Broy./Diag. 0.10E+00 506.6 0.00005745 -9160.0699418975 2.51E-04
210 Broy./Diag. 0.10E+00 519.9 0.00006618 -9160.0700936266 -1.52E-04
211 Broy./Diag. 0.10E+00 673.6 0.00006372 -9160.0704817454 -3.88E-04
212 Broy./Diag. 0.10E+00 671.2 0.00007252 -9160.0703867074 9.50E-05
213 Broy./Diag. 0.10E+00 570.3 0.00005755 -9160.0700372999 3.49E-04
214 Broy./Diag. 0.10E+00 524.5 0.00005629 -9160.0703209708 -2.84E-04
215 Broy./Diag. 0.10E+00 584.4 0.00005431 -9160.0701369979 1.84E-04
216 Broy./Diag. 0.10E+00 639.4 0.00006102 -9160.0703240777 -1.87E-04
217 Broy./Diag. 0.10E+00 666.4 0.00004354 -9160.0705617810 -2.38E-04
218 Broy./Diag. 0.10E+00 512.3 0.00002738 -9160.0704194622 1.42E-04
219 Broy./Diag. 0.10E+00 508.7 0.00004479 -9160.0702624078 1.57E-04
220 Broy./Diag. 0.10E+00 538.2 0.00004630 -9160.0704219796 -1.60E-04
221 Broy./Diag. 0.10E+00 764.3 0.00005170 -9160.0706358930 -2.14E-04
222 Broy./Diag. 0.10E+00 492.3 0.00004916 -9160.0704829609 1.53E-04
223 Broy./Diag. 0.10E+00 276.4 0.00004819 -9160.0702471631 2.36E-04
224 Broy./Diag. 0.10E+00 227.0 0.00003809 -9160.0704333268 -1.86E-04
225 Broy./Diag. 0.10E+00 223.7 0.00004371 -9160.0703024884 1.31E-04
226 Broy./Diag. 0.10E+00 454.1 0.00004337 -9160.0704212594 -1.19E-04
227 Broy./Diag. 0.10E+00 221.7 0.00003355 -9160.0705409242 -1.20E-04
228 Broy./Diag. 0.10E+00 241.9 0.00001726 -9160.0703904520 1.50E-04
229 Broy./Diag. 0.10E+00 222.2 0.00002983 -9160.0703244757 6.60E-05
230 Broy./Diag. 0.10E+00 243.1 0.00002927 -9160.0704462838 -1.22E-04
231 Broy./Diag. 0.10E+00 220.1 0.00003849 -9160.0705237647 -7.75E-05
232 Broy./Diag. 0.10E+00 469.8 0.00003225 -9160.0703609678 1.63E-04
233 Broy./Diag. 0.10E+00 300.2 0.00003807 -9160.0702394504 1.22E-04
234 Broy./Diag. 0.10E+00 582.4 0.00002566 -9160.0703955733 -1.56E-04
235 Broy./Diag. 0.10E+00 589.0 0.00003171 -9160.0702931945 1.02E-04
236 Broy./Diag. 0.10E+00 325.1 0.00003103 -9160.0703568464 -6.37E-05
237 Broy./Diag. 0.10E+00 530.6 0.00002540 -9160.0703997154 -4.29E-05
238 Broy./Diag. 0.10E+00 580.7 0.00001334 -9160.0702690490 1.31E-04
239 Broy./Diag. 0.10E+00 438.0 0.00002115 -9160.0702561329 1.29E-05
240 Broy./Diag. 0.10E+00 215.4 0.00002256 -9160.0703531659 -9.70E-05
241 Broy./Diag. 0.10E+00 215.3 0.00003069 -9160.0703565168 -3.35E-06
242 Broy./Diag. 0.10E+00 214.3 0.00002395 -9160.0701976020 1.59E-04
243 Broy./Diag. 0.10E+00 214.5 0.00002963 -9160.0701551584 4.24E-05
244 Broy./Diag. 0.10E+00 214.6 0.00001915 -9160.0703037553 -1.49E-04
245 Broy./Diag. 0.10E+00 214.6 0.00002449 -9160.0702236331 8.01E-05
246 Broy./Diag. 0.10E+00 214.5 0.00002576 -9160.0702569484 -3.33E-05
247 Broy./Diag. 0.10E+00 214.7 0.00002222 -9160.0702568685 7.99E-08
248 Broy./Diag. 0.10E+00 214.5 0.00001445 -9160.0701418016 1.15E-04
249 Broy./Diag. 0.10E+00 214.5 0.00001662 -9160.0701681555 -2.64E-05
250 Broy./Diag. 0.10E+00 214.2 0.00002250 -9160.0702512307 -8.31E-05
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2592.0000066390 -0.0000066390
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: -0.0000067114
Total charge density g-space grids: -0.0000067114
Overlap energy of the core charge distribution: 0.02334999895503
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5950.40318746866797
Hartree energy: 8202.83491150000191
Exchange-correlation energy: -1608.04426783394388
Dispersion energy: -1.93662472576082
Electronic entropic energy: -0.00956738828032
Fermi energy: -0.04622116375448
Total energy: -9160.07025123074163
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.227801 -1.227801
2 Ca 1 9.954360 0.045640
3 Ca 1 10.154940 -0.154940
4 Ca 1 9.663258 0.336742
5 Ca 1 9.962128 0.037872
6 Ca 1 9.830889 0.169111
7 Ca 1 10.154945 -0.154945
8 Ca 1 9.663258 0.336742
9 Ca 1 9.360132 0.639868
10 Ca 1 9.392612 0.607388
11 Ca 1 9.411522 0.588478
12 Ca 1 9.884563 0.115437
13 Ca 1 9.962128 0.037872
14 Ca 1 9.830889 0.169111
15 Ca 1 9.411524 0.588476
16 Ca 1 9.884568 0.115432
17 Ca 1 9.375199 0.624801
18 Ca 1 10.356492 -0.356492
19 F 2 6.485467 0.514533
20 F 2 6.786630 0.213370
21 F 2 6.786629 0.213371
22 F 2 7.619771 -0.619771
23 F 2 6.789770 0.210230
24 F 2 6.789704 0.210296
25 F 2 7.622481 -0.622481
26 F 2 7.622762 -0.622762
27 F 2 6.800847 0.199153
28 F 2 6.598011 0.401989
29 F 2 7.583839 -0.583839
30 F 2 6.829329 0.170671
31 F 2 6.789770 0.210230
32 F 2 7.622481 -0.622481
33 F 2 6.789704 0.210296
34 F 2 7.622762 -0.622762
35 F 2 7.625912 -0.625912
36 F 2 7.626993 -0.626993
37 F 2 7.626993 -0.626993
38 F 2 7.627514 -0.627514
39 F 2 7.593878 -0.593878
40 F 2 6.836097 0.163903
41 F 2 7.591415 -0.591415
42 F 2 6.835360 0.164640
43 F 2 6.800847 0.199153
44 F 2 7.583838 -0.583838
45 F 2 6.598012 0.401988
46 F 2 6.829328 0.170672
47 F 2 7.593878 -0.593878
48 F 2 7.591415 -0.591415
49 F 2 6.836098 0.163902
50 F 2 6.835362 0.164638
51 F 2 7.534934 -0.534934
52 F 2 6.672672 0.327328
53 F 2 6.672674 0.327326
54 F 2 6.304871 0.695129
55 Ca 1 10.859610 -0.859610
56 Ca 1 10.859617 -0.859617
57 Ca 1 10.334885 -0.334885
58 Ca 1 9.372572 0.627428
59 Ca 1 11.111358 -1.111358
60 Ca 1 9.469735 0.530265
61 Ca 1 9.372568 0.627432
62 Ca 1 10.334905 -0.334905
63 Ca 1 8.705885 1.294115
64 Ca 1 8.705886 1.294114
65 Ca 1 9.791673 0.208327
66 Ca 1 8.729515 1.270485
67 Ca 1 9.469747 0.530253
68 Ca 1 11.111338 -1.111338
69 Ca 1 8.729512 1.270488
70 Ca 1 9.791678 0.208322
71 Ca 1 9.795446 0.204554
72 Ca 1 9.795434 0.204566
73 F 2 6.448316 0.551684
74 F 2 6.794356 0.205644
75 F 2 6.794356 0.205644
76 F 2 7.639580 -0.639580
77 F 2 6.749857 0.250143
78 F 2 6.789346 0.210654
79 F 2 7.633640 -0.633640
80 F 2 7.632741 -0.632741
81 F 2 6.761604 0.238396
82 F 2 6.522260 0.477740
83 F 2 7.580624 -0.580624
84 F 2 6.820177 0.179823
85 F 2 6.749853 0.250147
86 F 2 7.633639 -0.633639
87 F 2 6.789367 0.210633
88 F 2 7.632746 -0.632746
89 F 2 7.634507 -0.634507
90 F 2 7.628687 -0.628687
91 F 2 7.628688 -0.628688
92 F 2 7.619482 -0.619482
93 F 2 7.599188 -0.599188
94 F 2 6.861762 0.138238
95 F 2 7.598956 -0.598956
96 F 2 6.823392 0.176608
97 F 2 6.761600 0.238400
98 F 2 7.580624 -0.580624
99 F 2 6.522267 0.477733
100 F 2 6.820176 0.179824
101 F 2 7.599190 -0.599190
102 F 2 7.598959 -0.598959
103 F 2 6.861764 0.138236
104 F 2 6.823405 0.176595
105 F 2 7.534627 -0.534627
106 F 2 6.754014 0.245986
107 F 2 6.753992 0.246008
108 F 2 6.476598 0.523402
109 Ca 1 9.965629 0.034371
110 Ca 1 8.987400 1.012600
111 Ca 1 9.227896 0.772104
112 Ca 1 8.957353 1.042647
113 Ca 1 9.398503 0.601497
114 Ca 1 9.347903 0.652097
115 Ca 1 9.227941 0.772059
116 Ca 1 8.957362 1.042638
117 Ca 1 8.794072 1.205928
118 Ca 1 8.807177 1.192823
119 Ca 1 8.829819 1.170181
120 Ca 1 9.179401 0.820599
121 Ca 1 9.398479 0.601521
122 Ca 1 9.347895 0.652105
123 Ca 1 8.829821 1.170179
124 Ca 1 9.179371 0.820629
125 Ca 1 9.073499 0.926501
126 Ca 1 9.726433 0.273567
127 F 2 7.508894 -0.508894
128 F 2 7.583394 -0.583394
129 F 2 7.583392 -0.583392
130 F 2 7.551239 -0.551239
131 F 2 7.598142 -0.598142
132 F 2 7.563573 -0.563573
133 F 2 7.583147 -0.583147
134 F 2 7.565491 -0.565491
135 F 2 7.469680 -0.469680
136 F 2 7.537132 -0.537132
137 F 2 7.570481 -0.570481
138 F 2 7.489634 -0.489634
139 F 2 7.598139 -0.598139
140 F 2 7.583149 -0.583149
141 F 2 7.563537 -0.563537
142 F 2 7.565490 -0.565490
143 F 2 7.594368 -0.594368
144 F 2 7.584901 -0.584901
145 F 2 7.584900 -0.584900
146 F 2 7.579500 -0.579500
147 F 2 7.562407 -0.562407
148 F 2 7.415821 -0.415821
149 F 2 7.536724 -0.536724
150 F 2 7.482815 -0.482815
151 F 2 7.469666 -0.469666
152 F 2 7.570489 -0.570489
153 F 2 7.537131 -0.537131
154 F 2 7.489641 -0.489641
155 F 2 7.562396 -0.562396
156 F 2 7.536720 -0.536720
157 F 2 7.415848 -0.415848
158 F 2 7.482817 -0.482817
159 F 2 7.476210 -0.476210
160 F 2 7.447226 -0.447226
161 F 2 7.447232 -0.447232
162 F 2 7.486259 -0.486259
163 Ca 1 9.057899 0.942101
164 Ca 1 9.057918 0.942082
165 Ca 1 9.047638 0.952362
166 Ca 1 8.846431 1.153569
167 Ca 1 9.223971 0.776029
168 Ca 1 8.831038 1.168962
169 Ca 1 8.846495 1.153505
170 Ca 1 9.047682 0.952318
171 Ca 1 8.844388 1.155612
172 Ca 1 8.844389 1.155611
173 Ca 1 8.990695 1.009305
174 Ca 1 8.798429 1.201571
175 Ca 1 8.831004 1.168996
176 Ca 1 9.223981 0.776019
177 Ca 1 8.798424 1.201576
178 Ca 1 8.990638 1.009362
179 Ca 1 9.101713 0.898287
180 Ca 1 9.101709 0.898291
181 F 2 7.331075 -0.331075
182 F 2 7.523639 -0.523639
183 F 2 7.523671 -0.523671
184 F 2 7.613971 -0.613971
185 F 2 7.555145 -0.555145
186 F 2 7.501435 -0.501435
187 F 2 7.587264 -0.587264
188 F 2 7.601045 -0.601045
189 F 2 7.497918 -0.497918
190 F 2 7.472124 -0.472124
191 F 2 7.569269 -0.569269
192 F 2 7.460979 -0.460979
193 F 2 7.555217 -0.555217
194 F 2 7.587266 -0.587266
195 F 2 7.501531 -0.501531
196 F 2 7.601067 -0.601067
197 F 2 7.570089 -0.570089
198 F 2 7.587793 -0.587793
199 F 2 7.587799 -0.587799
200 F 2 7.593682 -0.593682
201 F 2 7.592618 -0.592618
202 F 2 7.443049 -0.443049
203 F 2 7.539555 -0.539555
204 F 2 7.451728 -0.451728
205 F 2 7.497931 -0.497931
206 F 2 7.569287 -0.569287
207 F 2 7.472098 -0.472098
208 F 2 7.460991 -0.460991
209 F 2 7.592623 -0.592623
210 F 2 7.539549 -0.539549
211 F 2 7.443042 -0.443042
212 F 2 7.451672 -0.451672
213 F 2 7.520578 -0.520578
214 F 2 7.498444 -0.498444
215 F 2 7.498448 -0.498448
216 F 2 7.434400 -0.434400
217 Ca 1 9.091274 0.908726
218 Ca 1 8.753611 1.246389
219 Ca 1 8.972120 1.027880
220 Ca 1 8.801060 1.198940
221 Ca 1 9.060684 0.939316
222 Ca 1 9.044331 0.955669
223 Ca 1 8.972052 1.027948
224 Ca 1 8.800803 1.199197
225 Ca 1 8.781951 1.218049
226 Ca 1 8.831702 1.168298
227 Ca 1 8.836744 1.163256
228 Ca 1 8.949605 1.050395
229 Ca 1 9.060462 0.939538
230 Ca 1 9.044268 0.955732
231 Ca 1 8.836765 1.163235
232 Ca 1 8.949640 1.050360
233 Ca 1 8.796685 1.203315
234 Ca 1 9.067050 0.932950
235 F 2 7.056749 -0.056749
236 F 2 7.489696 -0.489696
237 F 2 7.489818 -0.489818
238 F 2 7.584784 -0.584784
239 F 2 7.526268 -0.526268
240 F 2 7.441408 -0.441408
241 F 2 7.628079 -0.628079
242 F 2 7.609284 -0.609284
243 F 2 7.523752 -0.523752
244 F 2 7.395310 -0.395310
245 F 2 7.585227 -0.585227
246 F 2 7.490376 -0.490376
247 F 2 7.526247 -0.526247
248 F 2 7.628080 -0.628080
249 F 2 7.441853 -0.441853
250 F 2 7.609271 -0.609271
251 F 2 7.595481 -0.595481
252 F 2 7.598494 -0.598494
253 F 2 7.598493 -0.598493
254 F 2 7.599189 -0.599189
255 F 2 7.560714 -0.560714
256 F 2 7.497381 -0.497381
257 F 2 7.591224 -0.591224
258 F 2 7.507479 -0.507479
259 F 2 7.523813 -0.523813
260 F 2 7.585222 -0.585222
261 F 2 7.395311 -0.395311
262 F 2 7.490397 -0.490397
263 F 2 7.560720 -0.560720
264 F 2 7.591222 -0.591222
265 F 2 7.497379 -0.497379
266 F 2 7.507562 -0.507562
267 F 2 7.518522 -0.518522
268 F 2 7.574016 -0.574016
269 F 2 7.574047 -0.574047
270 F 2 7.525712 -0.525712
271 Ca 1 8.927451 1.072549
272 Ca 1 8.927436 1.072564
273 Ca 1 8.908109 1.091891
274 Ca 1 8.703042 1.296958
275 Ca 1 9.037308 0.962692
276 Ca 1 8.796984 1.203016
277 Ca 1 8.703100 1.296900
278 Ca 1 8.908098 1.091902
279 Ca 1 8.788873 1.211127
280 Ca 1 8.788873 1.211127
281 Ca 1 8.914813 1.085187
282 Ca 1 8.811595 1.188405
283 Ca 1 8.797014 1.202986
284 Ca 1 9.037294 0.962706
285 Ca 1 8.811586 1.188414
286 Ca 1 8.914820 1.085180
287 Ca 1 8.818530 1.181470
288 Ca 1 8.818522 1.181478
289 F 2 6.942844 0.057156
290 F 2 7.222936 -0.222936
291 F 2 7.222922 -0.222922
292 F 2 7.420300 -0.420300
293 F 2 7.331313 -0.331313
294 F 2 7.397560 -0.397560
295 F 2 7.383570 -0.383570
296 F 2 7.401497 -0.401497
297 F 2 7.490703 -0.490703
298 F 2 7.184052 -0.184052
299 F 2 7.511440 -0.511440
300 F 2 7.355144 -0.355144
301 F 2 7.331336 -0.331336
302 F 2 7.383548 -0.383548
303 F 2 7.397522 -0.397522
304 F 2 7.401491 -0.401491
305 F 2 7.432907 -0.432907
306 F 2 7.435412 -0.435412
307 F 2 7.435410 -0.435410
308 F 2 7.514508 -0.514508
309 F 2 7.539683 -0.539683
310 F 2 7.305550 -0.305550
311 F 2 7.513150 -0.513150
312 F 2 7.323902 -0.323902
313 F 2 7.490686 -0.490686
314 F 2 7.511435 -0.511435
315 F 2 7.184108 -0.184108
316 F 2 7.355148 -0.355148
317 F 2 7.539692 -0.539692
318 F 2 7.513151 -0.513151
319 F 2 7.305532 -0.305532
320 F 2 7.323904 -0.323904
321 F 2 7.542851 -0.542851
322 F 2 7.366292 -0.366292
323 F 2 7.366285 -0.366285
324 F 2 7.278452 -0.278452
# Total charge 2592.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.325 -1.325
2 Ca 1 10.000 10.823 -0.823
3 Ca 1 10.000 10.681 -0.681
4 Ca 1 10.000 10.552 -0.552
5 Ca 1 10.000 10.474 -0.474
6 Ca 1 10.000 10.540 -0.540
7 Ca 1 10.000 10.681 -0.681
8 Ca 1 10.000 10.552 -0.552
9 Ca 1 10.000 10.312 -0.312
10 Ca 1 10.000 10.319 -0.319
11 Ca 1 10.000 10.338 -0.338
12 Ca 1 10.000 10.534 -0.534
13 Ca 1 10.000 10.474 -0.474
14 Ca 1 10.000 10.540 -0.540
15 Ca 1 10.000 10.338 -0.338
16 Ca 1 10.000 10.534 -0.534
17 Ca 1 10.000 10.291 -0.291
18 Ca 1 10.000 10.991 -0.991
19 F 2 7.000 6.179 0.821
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.374 0.626
25 F 2 7.000 6.645 0.355
26 F 2 7.000 6.646 0.354
27 F 2 7.000 6.310 0.690
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.577 0.423
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.645 0.355
33 F 2 7.000 6.374 0.626
34 F 2 7.000 6.646 0.354
35 F 2 7.000 6.645 0.355
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.645 0.355
39 F 2 7.000 6.576 0.424
40 F 2 7.000 6.259 0.741
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.261 0.739
43 F 2 7.000 6.310 0.690
44 F 2 7.000 6.577 0.423
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.576 0.424
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.259 0.741
50 F 2 7.000 6.261 0.739
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.827 -1.827
56 Ca 1 10.000 11.827 -1.827
57 Ca 1 10.000 11.285 -1.285
58 Ca 1 10.000 11.141 -1.141
59 Ca 1 10.000 11.974 -1.974
60 Ca 1 10.000 11.077 -1.077
61 Ca 1 10.000 11.141 -1.141
62 Ca 1 10.000 11.285 -1.285
63 Ca 1 10.000 10.709 -0.709
64 Ca 1 10.000 10.709 -0.709
65 Ca 1 10.000 11.076 -1.076
66 Ca 1 10.000 10.655 -0.655
67 Ca 1 10.000 11.077 -1.077
68 Ca 1 10.000 11.974 -1.974
69 Ca 1 10.000 10.655 -0.655
70 Ca 1 10.000 11.076 -1.076
71 Ca 1 10.000 10.928 -0.928
72 Ca 1 10.000 10.928 -0.928
73 F 2 7.000 6.303 0.697
74 F 2 7.000 6.489 0.511
75 F 2 7.000 6.489 0.511
76 F 2 7.000 6.666 0.334
77 F 2 7.000 6.501 0.499
78 F 2 7.000 6.468 0.532
79 F 2 7.000 6.680 0.320
80 F 2 7.000 6.619 0.381
81 F 2 7.000 6.363 0.637
82 F 2 7.000 6.190 0.810
83 F 2 7.000 6.518 0.482
84 F 2 7.000 6.340 0.660
85 F 2 7.000 6.501 0.499
86 F 2 7.000 6.680 0.320
87 F 2 7.000 6.468 0.532
88 F 2 7.000 6.619 0.381
89 F 2 7.000 6.614 0.386
90 F 2 7.000 6.609 0.391
91 F 2 7.000 6.609 0.391
92 F 2 7.000 6.603 0.397
93 F 2 7.000 6.511 0.489
94 F 2 7.000 6.351 0.649
95 F 2 7.000 6.479 0.521
96 F 2 7.000 6.324 0.676
97 F 2 7.000 6.363 0.637
98 F 2 7.000 6.518 0.482
99 F 2 7.000 6.190 0.810
100 F 2 7.000 6.340 0.660
101 F 2 7.000 6.512 0.488
102 F 2 7.000 6.479 0.521
103 F 2 7.000 6.351 0.649
104 F 2 7.000 6.324 0.676
105 F 2 7.000 6.466 0.534
106 F 2 7.000 6.276 0.724
107 F 2 7.000 6.276 0.724
108 F 2 7.000 6.090 0.910
109 Ca 1 10.000 10.868 -0.868
110 Ca 1 10.000 11.085 -1.085
111 Ca 1 10.000 10.912 -0.912
112 Ca 1 10.000 11.054 -1.054
113 Ca 1 10.000 10.822 -0.822
114 Ca 1 10.000 11.215 -1.215
115 Ca 1 10.000 10.912 -0.912
116 Ca 1 10.000 11.054 -1.054
117 Ca 1 10.000 10.841 -0.841
118 Ca 1 10.000 10.869 -0.869
119 Ca 1 10.000 10.788 -0.788
120 Ca 1 10.000 10.892 -0.892
121 Ca 1 10.000 10.822 -0.822
122 Ca 1 10.000 11.215 -1.215
123 Ca 1 10.000 10.788 -0.788
124 Ca 1 10.000 10.892 -0.892
125 Ca 1 10.000 10.723 -0.723
126 Ca 1 10.000 10.682 -0.682
127 F 2 7.000 6.689 0.311
128 F 2 7.000 6.822 0.178
129 F 2 7.000 6.822 0.178
130 F 2 7.000 6.546 0.454
131 F 2 7.000 6.926 0.074
132 F 2 7.000 6.856 0.144
133 F 2 7.000 6.545 0.455
134 F 2 7.000 6.503 0.497
135 F 2 7.000 6.697 0.303
136 F 2 7.000 6.888 0.112
137 F 2 7.000 6.464 0.536
138 F 2 7.000 6.529 0.471
139 F 2 7.000 6.926 0.074
140 F 2 7.000 6.545 0.455
141 F 2 7.000 6.856 0.144
142 F 2 7.000 6.503 0.497
143 F 2 7.000 6.593 0.407
144 F 2 7.000 6.580 0.420
145 F 2 7.000 6.580 0.420
146 F 2 7.000 6.586 0.414
147 F 2 7.000 6.536 0.464
148 F 2 7.000 6.474 0.526
149 F 2 7.000 6.472 0.528
150 F 2 7.000 6.624 0.376
151 F 2 7.000 6.697 0.303
152 F 2 7.000 6.464 0.536
153 F 2 7.000 6.888 0.112
154 F 2 7.000 6.529 0.471
155 F 2 7.000 6.536 0.464
156 F 2 7.000 6.472 0.528
157 F 2 7.000 6.474 0.526
158 F 2 7.000 6.624 0.376
159 F 2 7.000 6.460 0.540
160 F 2 7.000 6.396 0.604
161 F 2 7.000 6.396 0.604
162 F 2 7.000 6.402 0.598
163 Ca 1 10.000 10.973 -0.973
164 Ca 1 10.000 10.973 -0.973
165 Ca 1 10.000 10.920 -0.920
166 Ca 1 10.000 10.850 -0.850
167 Ca 1 10.000 10.722 -0.722
168 Ca 1 10.000 10.854 -0.854
169 Ca 1 10.000 10.850 -0.850
170 Ca 1 10.000 10.920 -0.920
171 Ca 1 10.000 10.879 -0.879
172 Ca 1 10.000 10.879 -0.879
173 Ca 1 10.000 10.856 -0.856
174 Ca 1 10.000 10.860 -0.860
175 Ca 1 10.000 10.854 -0.854
176 Ca 1 10.000 10.722 -0.722
177 Ca 1 10.000 10.860 -0.860
178 Ca 1 10.000 10.856 -0.856
179 Ca 1 10.000 10.760 -0.760
180 Ca 1 10.000 10.760 -0.760
181 F 2 7.000 6.534 0.466
182 F 2 7.000 6.762 0.238
183 F 2 7.000 6.761 0.239
184 F 2 7.000 6.589 0.411
185 F 2 7.000 6.664 0.336
186 F 2 7.000 6.779 0.221
187 F 2 7.000 6.547 0.453
188 F 2 7.000 6.553 0.447
189 F 2 7.000 6.554 0.446
190 F 2 7.000 6.589 0.411
191 F 2 7.000 6.550 0.450
192 F 2 7.000 6.461 0.539
193 F 2 7.000 6.664 0.336
194 F 2 7.000 6.547 0.453
195 F 2 7.000 6.779 0.221
196 F 2 7.000 6.553 0.447
197 F 2 7.000 6.562 0.438
198 F 2 7.000 6.558 0.442
199 F 2 7.000 6.558 0.442
200 F 2 7.000 6.585 0.415
201 F 2 7.000 6.652 0.348
202 F 2 7.000 6.508 0.492
203 F 2 7.000 6.589 0.411
204 F 2 7.000 6.489 0.511
205 F 2 7.000 6.554 0.446
206 F 2 7.000 6.550 0.450
207 F 2 7.000 6.589 0.411
208 F 2 7.000 6.461 0.539
209 F 2 7.000 6.652 0.348
210 F 2 7.000 6.589 0.411
211 F 2 7.000 6.508 0.492
212 F 2 7.000 6.489 0.511
213 F 2 7.000 6.518 0.482
214 F 2 7.000 6.429 0.571
215 F 2 7.000 6.429 0.571
216 F 2 7.000 6.409 0.591
217 Ca 1 10.000 10.901 -0.901
218 Ca 1 10.000 10.975 -0.975
219 Ca 1 10.000 10.846 -0.846
220 Ca 1 10.000 10.870 -0.870
221 Ca 1 10.000 10.958 -0.958
222 Ca 1 10.000 10.994 -0.994
223 Ca 1 10.000 10.846 -0.846
224 Ca 1 10.000 10.870 -0.870
225 Ca 1 10.000 10.823 -0.823
226 Ca 1 10.000 10.865 -0.865
227 Ca 1 10.000 10.900 -0.900
228 Ca 1 10.000 10.798 -0.798
229 Ca 1 10.000 10.958 -0.958
230 Ca 1 10.000 10.994 -0.994
231 Ca 1 10.000 10.900 -0.900
232 Ca 1 10.000 10.798 -0.798
233 Ca 1 10.000 10.805 -0.805
234 Ca 1 10.000 10.670 -0.670
235 F 2 7.000 6.691 0.309
236 F 2 7.000 6.754 0.246
237 F 2 7.000 6.754 0.246
238 F 2 7.000 6.611 0.389
239 F 2 7.000 6.734 0.266
240 F 2 7.000 6.656 0.344
241 F 2 7.000 6.643 0.357
242 F 2 7.000 6.542 0.458
243 F 2 7.000 6.719 0.281
244 F 2 7.000 6.574 0.426
245 F 2 7.000 6.560 0.440
246 F 2 7.000 6.494 0.506
247 F 2 7.000 6.733 0.267
248 F 2 7.000 6.642 0.358
249 F 2 7.000 6.656 0.344
250 F 2 7.000 6.542 0.458
251 F 2 7.000 6.603 0.397
252 F 2 7.000 6.601 0.399
253 F 2 7.000 6.601 0.399
254 F 2 7.000 6.559 0.441
255 F 2 7.000 6.572 0.428
256 F 2 7.000 6.478 0.522
257 F 2 7.000 6.572 0.428
258 F 2 7.000 6.554 0.446
259 F 2 7.000 6.719 0.281
260 F 2 7.000 6.560 0.440
261 F 2 7.000 6.574 0.426
262 F 2 7.000 6.494 0.506
263 F 2 7.000 6.572 0.428
264 F 2 7.000 6.572 0.428
265 F 2 7.000 6.478 0.522
266 F 2 7.000 6.554 0.446
267 F 2 7.000 6.694 0.306
268 F 2 7.000 6.554 0.446
269 F 2 7.000 6.554 0.446
270 F 2 7.000 6.503 0.497
271 Ca 1 10.000 11.119 -1.119
272 Ca 1 10.000 11.119 -1.119
273 Ca 1 10.000 11.056 -1.056
274 Ca 1 10.000 10.869 -0.869
275 Ca 1 10.000 11.013 -1.013
276 Ca 1 10.000 10.887 -0.887
277 Ca 1 10.000 10.869 -0.869
278 Ca 1 10.000 11.056 -1.056
279 Ca 1 10.000 10.970 -0.970
280 Ca 1 10.000 10.970 -0.970
281 Ca 1 10.000 10.926 -0.926
282 Ca 1 10.000 10.899 -0.899
283 Ca 1 10.000 10.888 -0.888
284 Ca 1 10.000 11.013 -1.013
285 Ca 1 10.000 10.899 -0.899
286 Ca 1 10.000 10.926 -0.926
287 Ca 1 10.000 10.566 -0.566
288 Ca 1 10.000 10.566 -0.566
289 F 2 7.000 6.866 0.134
290 F 2 7.000 6.653 0.347
291 F 2 7.000 6.653 0.347
292 F 2 7.000 6.774 0.226
293 F 2 7.000 6.684 0.316
294 F 2 7.000 6.690 0.310
295 F 2 7.000 6.690 0.310
296 F 2 7.000 6.712 0.288
297 F 2 7.000 6.575 0.425
298 F 2 7.000 6.736 0.264
299 F 2 7.000 6.638 0.362
300 F 2 7.000 6.721 0.279
301 F 2 7.000 6.684 0.316
302 F 2 7.000 6.690 0.310
303 F 2 7.000 6.690 0.310
304 F 2 7.000 6.712 0.288
305 F 2 7.000 6.709 0.291
306 F 2 7.000 6.704 0.296
307 F 2 7.000 6.704 0.296
308 F 2 7.000 6.751 0.249
309 F 2 7.000 6.629 0.371
310 F 2 7.000 6.741 0.259
311 F 2 7.000 6.653 0.347
312 F 2 7.000 6.749 0.251
313 F 2 7.000 6.575 0.425
314 F 2 7.000 6.638 0.362
315 F 2 7.000 6.736 0.264
316 F 2 7.000 6.721 0.279
317 F 2 7.000 6.629 0.371
318 F 2 7.000 6.653 0.347
319 F 2 7.000 6.741 0.259
320 F 2 7.000 6.749 0.251
321 F 2 7.000 6.470 0.530
322 F 2 7.000 6.783 0.217
323 F 2 7.000 6.783 0.217
324 F 2 7.000 6.655 0.345
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9160.070273162324156
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -9160.0702731623
Real energy change = -0.6751565407
Predicted change in energy = -0.7885989813
Scaling factor = 0.2163699698
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 221405.588
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.1013030234
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.0829468482
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0152334163
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Step is scaled; Scaling factor = 0.25672
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 216.1 1.25429914 -9160.9348273683 -9.16E+03
2 Broy./Diag. 0.10E+00 215.2 1.17149382 -9162.4331112386 -1.50E+00
3 Broy./Diag. 0.10E+00 215.2 1.01557885 -9177.3710759543 -1.49E+01
4 Broy./Diag. 0.10E+00 215.6 0.79599139 -9163.5556971970 1.38E+01
5 Broy./Diag. 0.10E+00 215.6 0.52762129 -9166.3885235861 -2.83E+00
6 Broy./Diag. 0.10E+00 215.6 0.29368937 -9168.1798961358 -1.79E+00
7 Broy./Diag. 0.10E+00 215.5 0.19252575 -9163.6594386589 4.52E+00
8 Broy./Diag. 0.10E+00 215.6 0.13782386 -9166.3997654490 -2.74E+00
9 Broy./Diag. 0.10E+00 215.8 0.26363034 -9164.1476055719 2.25E+00
10 Broy./Diag. 0.10E+00 215.5 0.28465889 -9163.3770118421 7.71E-01
11 Broy./Diag. 0.10E+00 215.7 0.11346697 -9164.2102830695 -8.33E-01
12 Broy./Diag. 0.10E+00 215.7 0.05680319 -9163.0273502895 1.18E+00
13 Broy./Diag. 0.10E+00 215.7 0.07598961 -9162.1595799928 8.68E-01
14 Broy./Diag. 0.10E+00 215.8 0.08904000 -9162.2812572348 -1.22E-01
15 Broy./Diag. 0.10E+00 215.7 0.07301578 -9161.8151189686 4.66E-01
16 Broy./Diag. 0.10E+00 215.6 0.06410487 -9161.3603165051 4.55E-01
17 Broy./Diag. 0.10E+00 215.7 0.03910729 -9160.9121055240 4.48E-01
18 Broy./Diag. 0.10E+00 215.8 0.02398407 -9161.0259577548 -1.14E-01
19 Broy./Diag. 0.10E+00 215.6 0.02556021 -9160.9780223241 4.79E-02
20 Broy./Diag. 0.10E+00 215.6 0.02692009 -9161.0138159429 -3.58E-02
21 Broy./Diag. 0.10E+00 215.9 0.02360573 -9160.9610180339 5.28E-02
22 Broy./Diag. 0.10E+00 215.6 0.02701871 -9160.8975622633 6.35E-02
23 Broy./Diag. 0.10E+00 215.5 0.02274729 -9161.1032136797 -2.06E-01
24 Broy./Diag. 0.10E+00 215.9 0.01663279 -9161.2789270211 -1.76E-01
25 Broy./Diag. 0.10E+00 216.0 0.00680073 -9161.0438115442 2.35E-01
26 Broy./Diag. 0.10E+00 216.1 0.01053947 -9161.0590887088 -1.53E-02
27 Broy./Diag. 0.10E+00 215.9 0.01200228 -9161.0852948500 -2.62E-02
28 Broy./Diag. 0.10E+00 215.9 0.01472702 -9161.0377949096 4.75E-02
29 Broy./Diag. 0.10E+00 216.1 0.01145012 -9160.9560510386 8.17E-02
30 Broy./Diag. 0.10E+00 216.0 0.00748991 -9160.9202750447 3.58E-02
31 Broy./Diag. 0.10E+00 216.0 0.00505237 -9160.8776856536 4.26E-02
32 Broy./Diag. 0.10E+00 216.0 0.00544426 -9160.8221195315 5.56E-02
33 Broy./Diag. 0.10E+00 216.1 0.00473700 -9160.7887442608 3.34E-02
34 Broy./Diag. 0.10E+00 215.4 0.00520562 -9160.7134288068 7.53E-02
35 Broy./Diag. 0.10E+00 214.9 0.00740059 -9160.7115028367 1.93E-03
36 Broy./Diag. 0.10E+00 215.2 0.00711837 -9160.7087539386 2.75E-03
37 Broy./Diag. 0.10E+00 215.1 0.00949064 -9160.6792804109 2.95E-02
38 Broy./Diag. 0.10E+00 215.2 0.00787291 -9160.6912802955 -1.20E-02
39 Broy./Diag. 0.10E+00 215.1 0.00395835 -9160.6836395859 7.64E-03
40 Broy./Diag. 0.10E+00 214.8 0.00497113 -9160.7042553132 -2.06E-02
41 Broy./Diag. 0.10E+00 214.9 0.00559597 -9160.7104512703 -6.20E-03
42 Broy./Diag. 0.10E+00 215.0 0.00602024 -9160.6987382267 1.17E-02
43 Broy./Diag. 0.10E+00 215.0 0.00389860 -9160.7368051158 -3.81E-02
44 Broy./Diag. 0.10E+00 214.8 0.00137647 -9160.7246805078 1.21E-02
45 Broy./Diag. 0.10E+00 298.8 0.00429946 -9160.7277234274 -3.04E-03
46 Broy./Diag. 0.10E+00 362.1 0.00422596 -9160.7113006697 1.64E-02
47 Broy./Diag. 0.10E+00 353.9 0.00515625 -9160.7015506916 9.75E-03
48 Broy./Diag. 0.10E+00 353.9 0.00493947 -9160.6861269696 1.54E-02
49 Broy./Diag. 0.10E+00 352.4 0.00243370 -9160.6761763614 9.95E-03
50 Broy./Diag. 0.10E+00 353.4 0.00199902 -9160.6666840819 9.49E-03
51 Broy./Diag. 0.10E+00 418.8 0.00263715 -9160.6534753641 1.32E-02
52 Broy./Diag. 0.10E+00 424.1 0.00262493 -9160.6398664442 1.36E-02
53 Broy./Diag. 0.10E+00 420.9 0.00171104 -9160.6362257332 3.64E-03
54 Broy./Diag. 0.10E+00 422.7 0.00148211 -9160.6294979743 6.73E-03
55 Broy./Diag. 0.10E+00 421.0 0.00143424 -9160.6085023328 2.10E-02
56 Broy./Diag. 0.10E+00 418.7 0.00154742 -9160.6246640220 -1.62E-02
57 Broy./Diag. 0.10E+00 404.2 0.00178198 -9160.6225912517 2.07E-03
58 Broy./Diag. 0.10E+00 402.4 0.00157955 -9160.6220129032 5.78E-04
59 Broy./Diag. 0.10E+00 402.1 0.00239033 -9160.6240150443 -2.00E-03
60 Broy./Diag. 0.10E+00 403.3 0.00147703 -9160.6280735088 -4.06E-03
61 Broy./Diag. 0.10E+00 403.2 0.00107500 -9160.6317303270 -3.66E-03
62 Broy./Diag. 0.10E+00 402.6 0.00153503 -9160.6353438781 -3.61E-03
63 Broy./Diag. 0.10E+00 401.1 0.00174524 -9160.6384765113 -3.13E-03
64 Broy./Diag. 0.10E+00 402.9 0.00101120 -9160.6374541389 1.02E-03
65 Broy./Diag. 0.10E+00 403.1 0.00117654 -9160.6384250114 -9.71E-04
66 Broy./Diag. 0.10E+00 401.1 0.00075684 -9160.6480123716 -9.59E-03
67 Broy./Diag. 0.10E+00 401.8 0.00075573 -9160.6366795524 1.13E-02
68 Broy./Diag. 0.10E+00 367.2 0.00101824 -9160.6384757226 -1.80E-03
69 Broy./Diag. 0.10E+00 360.6 0.00111466 -9160.6314262896 7.05E-03
70 Broy./Diag. 0.10E+00 360.4 0.00147838 -9160.6319167233 -4.90E-04
71 Broy./Diag. 0.10E+00 360.0 0.00096899 -9160.6305114243 1.41E-03
72 Broy./Diag. 0.10E+00 360.4 0.00057512 -9160.6273575416 3.15E-03
73 Broy./Diag. 0.10E+00 359.2 0.00100149 -9160.6245762578 2.78E-03
74 Broy./Diag. 0.10E+00 360.4 0.00117739 -9160.6227606525 1.82E-03
75 Broy./Diag. 0.10E+00 359.7 0.00075120 -9160.6229715743 -2.11E-04
76 Broy./Diag. 0.10E+00 361.9 0.00069601 -9160.6236907256 -7.19E-04
77 Broy./Diag. 0.10E+00 359.7 0.00038948 -9160.6176217353 6.07E-03
78 Broy./Diag. 0.10E+00 360.9 0.00032947 -9160.6223555618 -4.73E-03
79 Broy./Diag. 0.10E+00 360.1 0.00054050 -9160.6216204724 7.35E-04
80 Broy./Diag. 0.10E+00 361.4 0.00076508 -9160.6235133189 -1.89E-03
81 Broy./Diag. 0.10E+00 360.0 0.00104938 -9160.6246767295 -1.16E-03
82 Broy./Diag. 0.10E+00 360.3 0.00055758 -9160.6247636352 -8.69E-05
83 Broy./Diag. 0.10E+00 360.2 0.00035578 -9160.6240734290 6.90E-04
84 Broy./Diag. 0.10E+00 359.2 0.00069274 -9160.6238247111 2.49E-04
85 Broy./Diag. 0.10E+00 360.2 0.00048426 -9160.6253984654 -1.57E-03
86 Broy./Diag. 0.10E+00 362.9 0.00048379 -9160.6237612898 1.64E-03
87 Broy./Diag. 0.10E+00 361.7 0.00040492 -9160.6197074074 4.05E-03
88 Broy./Diag. 0.10E+00 361.5 0.00020451 -9160.6240801125 -4.37E-03
89 Broy./Diag. 0.10E+00 305.6 0.00022686 -9160.6212846076 2.80E-03
90 Broy./Diag. 0.10E+00 244.0 0.00024295 -9160.6217856506 -5.01E-04
91 Broy./Diag. 0.10E+00 361.9 0.00040719 -9160.6202121945 1.57E-03
92 Broy./Diag. 0.10E+00 413.5 0.00034206 -9160.6200701993 1.42E-04
93 Broy./Diag. 0.10E+00 421.9 0.00023968 -9160.6199397786 1.30E-04
94 Broy./Diag. 0.10E+00 422.5 0.00034461 -9160.6194509795 4.89E-04
95 Broy./Diag. 0.10E+00 421.9 0.00031861 -9160.6198035762 -3.53E-04
96 Broy./Diag. 0.10E+00 417.3 0.00012458 -9160.6187269320 1.08E-03
97 Broy./Diag. 0.10E+00 377.0 0.00016289 -9160.6189022559 -1.75E-04
98 Broy./Diag. 0.10E+00 350.7 0.00015573 -9160.6203036858 -1.40E-03
99 Broy./Diag. 0.10E+00 352.5 0.00007598 -9160.6188124008 1.49E-03
100 Broy./Diag. 0.10E+00 353.8 0.00008443 -9160.6192124958 -4.00E-04
101 Broy./Diag. 0.10E+00 359.9 0.00008470 -9160.6190606595 1.52E-04
102 Broy./Diag. 0.10E+00 360.7 0.00014094 -9160.6193629506 -3.02E-04
103 Broy./Diag. 0.10E+00 360.8 0.00009879 -9160.6193535535 9.40E-06
104 Broy./Diag. 0.10E+00 359.3 0.00008400 -9160.6192638882 8.97E-05
105 Broy./Diag. 0.10E+00 359.8 0.00012444 -9160.6193634212 -9.95E-05
106 Broy./Diag. 0.10E+00 360.3 0.00006738 -9160.6193739259 -1.05E-05
107 Broy./Diag. 0.10E+00 360.4 0.00006018 -9160.6194730372 -9.91E-05
108 Broy./Diag. 0.10E+00 360.5 0.00005908 -9160.6194591829 1.39E-05
109 Broy./Diag. 0.10E+00 358.1 0.00003933 -9160.6190827386 3.76E-04
110 Broy./Diag. 0.10E+00 359.4 0.00004469 -9160.6195141166 -4.31E-04
111 Broy./Diag. 0.10E+00 360.4 0.00003556 -9160.6193020492 2.12E-04
112 Broy./Diag. 0.10E+00 362.2 0.00007299 -9160.6192805465 2.15E-05
113 Broy./Diag. 0.10E+00 362.4 0.00004388 -9160.6191611997 1.19E-04
114 Broy./Diag. 0.10E+00 362.2 0.00003534 -9160.6191587325 2.47E-06
115 Broy./Diag. 0.10E+00 362.1 0.00006170 -9160.6192201903 -6.15E-05
116 Broy./Diag. 0.10E+00 360.4 0.00003703 -9160.6191969369 2.33E-05
117 Broy./Diag. 0.10E+00 361.1 0.00003156 -9160.6190294117 1.68E-04
118 Broy./Diag. 0.10E+00 360.9 0.00004502 -9160.6190536223 -2.42E-05
119 Broy./Diag. 0.10E+00 357.9 0.00003300 -9160.6187916381 2.62E-04
120 Broy./Diag. 0.10E+00 360.6 0.00003521 -9160.6191987580 -4.07E-04
121 Broy./Diag. 0.10E+00 359.9 0.00002875 -9160.6188896500 3.09E-04
122 Broy./Diag. 0.10E+00 363.2 0.00004185 -9160.6189194951 -2.98E-05
123 Broy./Diag. 0.10E+00 359.4 0.00002975 -9160.6189407121 -2.12E-05
124 Broy./Diag. 0.10E+00 362.4 0.00002682 -9160.6189989364 -5.82E-05
125 Broy./Diag. 0.10E+00 360.6 0.00003856 -9160.6190516865 -5.28E-05
126 Broy./Diag. 0.10E+00 359.9 0.00003245 -9160.6189967358 5.50E-05
127 Broy./Diag. 0.10E+00 361.1 0.00002346 -9160.6189515064 4.52E-05
128 Broy./Diag. 0.10E+00 361.5 0.00002042 -9160.6190974059 -1.46E-04
129 Broy./Diag. 0.10E+00 361.3 0.00002011 -9160.6190134730 8.39E-05
130 Broy./Diag. 0.10E+00 361.2 0.00002208 -9160.6192715424 -2.58E-04
131 Broy./Diag. 0.10E+00 235.6 0.00001801 -9160.6190960386 1.76E-04
132 Broy./Diag. 0.10E+00 217.4 0.00002340 -9160.6192035341 -1.07E-04
133 Broy./Diag. 0.10E+00 216.3 0.00002185 -9160.6192386862 -3.52E-05
134 Broy./Diag. 0.10E+00 216.1 0.00001903 -9160.6192782200 -3.95E-05
135 Broy./Diag. 0.10E+00 216.1 0.00002261 -9160.6193166946 -3.85E-05
136 Broy./Diag. 0.10E+00 216.0 0.00002419 -9160.6192751291 4.16E-05
137 Broy./Diag. 0.10E+00 215.9 0.00001606 -9160.6192918457 -1.67E-05
138 Broy./Diag. 0.10E+00 216.1 0.00001511 -9160.6194078297 -1.16E-04
139 Broy./Diag. 0.10E+00 216.0 0.00001408 -9160.6193469380 6.09E-05
140 Broy./Diag. 0.10E+00 215.4 0.00001578 -9160.6195090933 -1.62E-04
141 Broy./Diag. 0.10E+00 215.1 0.00001801 -9160.6193638768 1.45E-04
142 Broy./Diag. 0.10E+00 215.2 0.00002057 -9160.6195003757 -1.36E-04
143 Broy./Diag. 0.10E+00 215.0 0.00001887 -9160.6195178737 -1.75E-05
144 Broy./Diag. 0.10E+00 215.1 0.00001578 -9160.6195337807 -1.59E-05
145 Broy./Diag. 0.10E+00 215.0 0.00001816 -9160.6195677099 -3.39E-05
146 Broy./Diag. 0.10E+00 215.0 0.00002311 -9160.6195247101 4.30E-05
147 Broy./Diag. 0.10E+00 215.0 0.00001453 -9160.6195503600 -2.56E-05
148 Broy./Diag. 0.10E+00 215.0 0.00001262 -9160.6196303554 -8.00E-05
149 Broy./Diag. 0.10E+00 215.2 0.00001178 -9160.6195812384 4.91E-05
150 Broy./Diag. 0.10E+00 215.0 0.00001147 -9160.6196971773 -1.16E-04
151 Broy./Diag. 0.10E+00 215.1 0.00001732 -9160.6195549798 1.42E-04
152 Broy./Diag. 0.10E+00 215.0 0.00001423 -9160.6196837014 -1.29E-04
153 Broy./Diag. 0.10E+00 215.0 0.00001558 -9160.6196833722 3.29E-07
154 Broy./Diag. 0.10E+00 215.0 0.00001089 -9160.6196996428 -1.63E-05
155 Broy./Diag. 0.10E+00 215.0 0.00001200 -9160.6197205804 -2.09E-05
156 Broy./Diag. 0.10E+00 215.1 0.00001356 -9160.6196964276 2.42E-05
157 Broy./Diag. 0.10E+00 214.9 0.00001003 -9160.6197177676 -2.13E-05
158 Broy./Diag. 0.10E+00 214.9 0.00001346 -9160.6197817811 -6.40E-05
159 Broy./Diag. 0.10E+00 215.1 0.00000857 -9160.6197400566 4.17E-05
160 Broy./Diag. 0.10E+00 215.1 0.00000991 -9160.6198300538 -9.00E-05
161 Broy./Diag. 0.10E+00 215.4 0.00001517 -9160.6197208867 1.09E-04
162 Broy./Diag. 0.10E+00 215.2 0.00001241 -9160.6198512537 -1.30E-04
163 Broy./Diag. 0.10E+00 215.2 0.00001442 -9160.6198419292 9.32E-06
164 Broy./Diag. 0.10E+00 214.8 0.00000639 -9160.6198519411 -1.00E-05
165 Broy./Diag. 0.10E+00 214.7 0.00000696 -9160.6198662925 -1.44E-05
166 Broy./Diag. 0.10E+00 215.1 0.00001236 -9160.6198585028 7.79E-06
167 Broy./Diag. 0.10E+00 215.3 0.00000902 -9160.6198821238 -2.36E-05
168 Broy./Diag. 0.10E+00 215.8 0.00001078 -9160.6199214382 -3.93E-05
169 Broy./Diag. 0.10E+00 215.3 0.00000958 -9160.6198772034 4.42E-05
170 Broy./Diag. 0.10E+00 214.8 0.00000893 -9160.6199465222 -6.93E-05
171 Broy./Diag. 0.10E+00 214.9 0.00001481 -9160.6198473235 9.92E-05
172 Broy./Diag. 0.10E+00 214.7 0.00001324 -9160.6199801140 -1.33E-04
173 Broy./Diag. 0.10E+00 215.2 0.00001257 -9160.6199449696 3.51E-05
174 Broy./Diag. 0.10E+00 214.9 0.00000638 -9160.6199397567 5.21E-06
175 Broy./Diag. 0.10E+00 214.8 0.00000613 -9160.6199534295 -1.37E-05
176 Broy./Diag. 0.10E+00 215.0 0.00001053 -9160.6199471659 6.26E-06
177 Broy./Diag. 0.10E+00 215.3 0.00000804 -9160.6199598832 -1.27E-05
178 Broy./Diag. 0.10E+00 215.1 0.00000789 -9160.6199614004 -1.52E-06
179 Broy./Diag. 0.10E+00 215.0 0.00001108 -9160.6199243678 3.70E-05
180 Broy./Diag. 0.10E+00 215.1 0.00000644 -9160.6199850670 -6.07E-05
181 Broy./Diag. 0.10E+00 215.3 0.00001301 -9160.6198874773 9.76E-05
182 Broy./Diag. 0.10E+00 215.0 0.00001243 -9160.6199896948 -1.02E-04
183 Broy./Diag. 0.10E+00 215.1 0.00001074 -9160.6199266560 6.30E-05
184 Broy./Diag. 0.10E+00 215.2 0.00000559 -9160.6199124560 1.42E-05
185 Broy./Diag. 0.10E+00 214.8 0.00000442 -9160.6199277049 -1.52E-05
186 Broy./Diag. 0.10E+00 214.7 0.00000717 -9160.6199133150 1.44E-05
187 Broy./Diag. 0.10E+00 215.2 0.00000740 -9160.6199149594 -1.64E-06
188 Broy./Diag. 0.10E+00 215.0 0.00000574 -9160.6199045791 1.04E-05
189 Broy./Diag. 0.10E+00 214.9 0.00000881 -9160.6198851759 1.94E-05
190 Broy./Diag. 0.10E+00 214.7 0.00000581 -9160.6199289597 -4.38E-05
191 Broy./Diag. 0.10E+00 215.1 0.00001023 -9160.6198358192 9.31E-05
192 Broy./Diag. 0.10E+00 215.1 0.00001056 -9160.6199042765 -6.85E-05
193 Broy./Diag. 0.10E+00 215.0 0.00000878 -9160.6198398176 6.45E-05
194 Broy./Diag. 0.10E+00 214.8 0.00000544 -9160.6198315800 8.24E-06
195 Broy./Diag. 0.10E+00 215.0 0.00000431 -9160.6198424879 -1.09E-05
196 Broy./Diag. 0.10E+00 215.3 0.00000388 -9160.6198196789 2.28E-05
197 Broy./Diag. 0.10E+00 215.0 0.00000515 -9160.6198160299 3.65E-06
198 Broy./Diag. 0.10E+00 214.9 0.00000457 -9160.6198123955 3.63E-06
199 Broy./Diag. 0.10E+00 214.9 0.00000715 -9160.6198055705 6.83E-06
200 Broy./Diag. 0.10E+00 215.0 0.00000549 -9160.6198262187 -2.06E-05
201 Broy./Diag. 0.10E+00 215.2 0.00000712 -9160.6197433580 8.29E-05
202 Broy./Diag. 0.10E+00 214.9 0.00000918 -9160.6197949988 -5.16E-05
203 Broy./Diag. 0.10E+00 214.9 0.00000766 -9160.6197394603 5.55E-05
204 Broy./Diag. 0.10E+00 214.8 0.00000443 -9160.6197437875 -4.33E-06
205 Broy./Diag. 0.10E+00 214.7 0.00000387 -9160.6197431358 6.52E-07
206 Broy./Diag. 0.10E+00 214.9 0.00000259 -9160.6197163762 2.68E-05
207 Broy./Diag. 0.10E+00 215.0 0.00000366 -9160.6197173300 -9.54E-07
208 Broy./Diag. 0.10E+00 215.0 0.00000401 -9160.6197187639 -1.43E-06
209 Broy./Diag. 0.10E+00 214.9 0.00000537 -9160.6197126656 6.10E-06
210 Broy./Diag. 0.10E+00 215.0 0.00000528 -9160.6197151658 -2.50E-06
211 Broy./Diag. 0.10E+00 214.8 0.00000464 -9160.6196478681 6.73E-05
212 Broy./Diag. 0.10E+00 214.8 0.00000855 -9160.6197021232 -5.43E-05
213 Broy./Diag. 0.10E+00 214.9 0.00000677 -9160.6196571086 4.50E-05
214 Broy./Diag. 0.10E+00 215.1 0.00000458 -9160.6196701672 -1.31E-05
215 Broy./Diag. 0.10E+00 214.9 0.00000366 -9160.6196563346 1.38E-05
216 Broy./Diag. 0.10E+00 215.0 0.00000241 -9160.6196295783 2.68E-05
217 Broy./Diag. 0.10E+00 215.1 0.00000302 -9160.6196366212 -7.04E-06
218 Broy./Diag. 0.10E+00 215.1 0.00000298 -9160.6196398085 -3.19E-06
219 Broy./Diag. 0.10E+00 214.7 0.00000409 -9160.6196303464 9.46E-06
220 Broy./Diag. 0.10E+00 215.2 0.00000591 -9160.6196245469 5.80E-06
221 Broy./Diag. 0.10E+00 215.2 0.00000400 -9160.6195726693 5.19E-05
222 Broy./Diag. 0.10E+00 215.0 0.00000778 -9160.6196368227 -6.42E-05
223 Broy./Diag. 0.10E+00 214.9 0.00000595 -9160.6196035626 3.33E-05
224 Broy./Diag. 0.10E+00 215.2 0.00000501 -9160.6196188265 -1.53E-05
225 Broy./Diag. 0.10E+00 214.9 0.00000330 -9160.6195977333 2.11E-05
226 Broy./Diag. 0.10E+00 215.0 0.00000236 -9160.6195798093 1.79E-05
227 Broy./Diag. 0.10E+00 215.0 0.00000265 -9160.6195936484 -1.38E-05
228 Broy./Diag. 0.10E+00 215.0 0.00000256 -9160.6195959850 -2.34E-06
229 Broy./Diag. 0.10E+00 214.9 0.00000284 -9160.6195865384 9.45E-06
230 Broy./Diag. 0.10E+00 215.2 0.00000426 -9160.6195850425 1.50E-06
231 Broy./Diag. 0.10E+00 215.0 0.00000295 -9160.6195624317 2.26E-05
232 Broy./Diag. 0.10E+00 214.9 0.00000601 -9160.6196199535 -5.75E-05
233 Broy./Diag. 0.10E+00 214.9 0.00000476 -9160.6195981089 2.18E-05
234 Broy./Diag. 0.10E+00 215.1 0.00000419 -9160.6196108980 -1.28E-05
235 Broy./Diag. 0.10E+00 215.0 0.00000287 -9160.6195962647 1.46E-05
236 Broy./Diag. 0.10E+00 215.1 0.00000191 -9160.6195935763 2.69E-06
237 Broy./Diag. 0.10E+00 215.0 0.00000190 -9160.6196094629 -1.59E-05
238 Broy./Diag. 0.10E+00 215.2 0.00000171 -9160.6196094453 1.76E-08
239 Broy./Diag. 0.10E+00 215.0 0.00000215 -9160.6196037253 5.72E-06
240 Broy./Diag. 0.10E+00 215.0 0.00000248 -9160.6196059525 -2.23E-06
241 Broy./Diag. 0.10E+00 215.0 0.00000196 -9160.6196028313 3.12E-06
242 Broy./Diag. 0.10E+00 215.2 0.00000438 -9160.6196410732 -3.82E-05
243 Broy./Diag. 0.10E+00 214.8 0.00000393 -9160.6196229740 1.81E-05
244 Broy./Diag. 0.10E+00 214.7 0.00000335 -9160.6196331914 -1.02E-05
245 Broy./Diag. 0.10E+00 214.9 0.00000246 -9160.6196256357 7.56E-06
246 Broy./Diag. 0.10E+00 215.1 0.00000156 -9160.6196324966 -6.86E-06
247 Broy./Diag. 0.10E+00 214.8 0.00000136 -9160.6196458604 -1.34E-05
248 Broy./Diag. 0.10E+00 214.8 0.00000122 -9160.6196446601 1.20E-06
249 Broy./Diag. 0.10E+00 214.9 0.00000162 -9160.6196427231 1.94E-06
250 Broy./Diag. 0.10E+00 215.4 0.00000153 -9160.6196467606 -4.04E-06
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2592.0000029888 -0.0000029888
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: -0.0000030612
Total charge density g-space grids: -0.0000030612
Overlap energy of the core charge distribution: 0.02334999895451
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5948.98246548184034
Hartree energy: 8203.44351941439163
Exchange-correlation energy: -1607.79160130227865
Dispersion energy: -1.92749216771707
Electronic entropic energy: -0.00864795085813
Fermi energy: -0.04540935591480
Total energy: -9160.61964676059870
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.225827 -1.225827
2 Ca 1 9.955294 0.044706
3 Ca 1 10.154708 -0.154708
4 Ca 1 9.663454 0.336546
5 Ca 1 9.961001 0.038999
6 Ca 1 9.828478 0.171522
7 Ca 1 10.154714 -0.154714
8 Ca 1 9.663459 0.336541
9 Ca 1 9.360403 0.639597
10 Ca 1 9.393212 0.606788
11 Ca 1 9.411611 0.588389
12 Ca 1 9.884423 0.115577
13 Ca 1 9.961004 0.038996
14 Ca 1 9.828476 0.171524
15 Ca 1 9.411612 0.588388
16 Ca 1 9.884424 0.115576
17 Ca 1 9.375833 0.624167
18 Ca 1 10.354971 -0.354971
19 F 2 6.485217 0.514783
20 F 2 6.786647 0.213353
21 F 2 6.786646 0.213354
22 F 2 7.619872 -0.619872
23 F 2 6.790106 0.209894
24 F 2 6.790275 0.209725
25 F 2 7.622725 -0.622725
26 F 2 7.622861 -0.622861
27 F 2 6.800463 0.199537
28 F 2 6.598330 0.401670
29 F 2 7.584030 -0.584030
30 F 2 6.830019 0.169981
31 F 2 6.790106 0.209894
32 F 2 7.622725 -0.622725
33 F 2 6.790274 0.209726
34 F 2 7.622861 -0.622861
35 F 2 7.625978 -0.625978
36 F 2 7.626963 -0.626963
37 F 2 7.626963 -0.626963
38 F 2 7.627586 -0.627586
39 F 2 7.594283 -0.594283
40 F 2 6.836577 0.163423
41 F 2 7.591575 -0.591575
42 F 2 6.835892 0.164108
43 F 2 6.800463 0.199537
44 F 2 7.584030 -0.584030
45 F 2 6.598330 0.401670
46 F 2 6.830020 0.169980
47 F 2 7.594284 -0.594284
48 F 2 7.591576 -0.591576
49 F 2 6.836579 0.163421
50 F 2 6.835895 0.164105
51 F 2 7.535488 -0.535488
52 F 2 6.673399 0.326601
53 F 2 6.673401 0.326599
54 F 2 6.302088 0.697912
55 Ca 1 10.877875 -0.877875
56 Ca 1 10.877893 -0.877893
57 Ca 1 10.319200 -0.319200
58 Ca 1 9.374828 0.625172
59 Ca 1 11.115113 -1.115113
60 Ca 1 9.469800 0.530200
61 Ca 1 9.374828 0.625172
62 Ca 1 10.319228 -0.319228
63 Ca 1 8.706373 1.293627
64 Ca 1 8.706373 1.293627
65 Ca 1 9.786380 0.213620
66 Ca 1 8.729217 1.270783
67 Ca 1 9.469828 0.530172
68 Ca 1 11.115082 -1.115082
69 Ca 1 8.729212 1.270788
70 Ca 1 9.786369 0.213631
71 Ca 1 9.790981 0.209019
72 Ca 1 9.790956 0.209044
73 F 2 6.451193 0.548807
74 F 2 6.790837 0.209163
75 F 2 6.790836 0.209164
76 F 2 7.637772 -0.637772
77 F 2 6.751864 0.248136
78 F 2 6.785431 0.214569
79 F 2 7.634819 -0.634819
80 F 2 7.632321 -0.632321
81 F 2 6.767618 0.232382
82 F 2 6.519849 0.480151
83 F 2 7.580682 -0.580682
84 F 2 6.825537 0.174463
85 F 2 6.751860 0.248140
86 F 2 7.634819 -0.634819
87 F 2 6.785485 0.214515
88 F 2 7.632329 -0.632329
89 F 2 7.633805 -0.633805
90 F 2 7.626845 -0.626845
91 F 2 7.626845 -0.626845
92 F 2 7.620088 -0.620088
93 F 2 7.598040 -0.598040
94 F 2 6.860832 0.139168
95 F 2 7.598778 -0.598778
96 F 2 6.827356 0.172644
97 F 2 6.767620 0.232380
98 F 2 7.580686 -0.580686
99 F 2 6.519857 0.480143
100 F 2 6.825537 0.174463
101 F 2 7.598049 -0.598049
102 F 2 7.598783 -0.598783
103 F 2 6.860832 0.139168
104 F 2 6.827388 0.172612
105 F 2 7.535806 -0.535806
106 F 2 6.752676 0.247324
107 F 2 6.752646 0.247354
108 F 2 6.468629 0.531371
109 Ca 1 9.984607 0.015393
110 Ca 1 8.973582 1.026418
111 Ca 1 9.235703 0.764297
112 Ca 1 8.948547 1.051453
113 Ca 1 9.384659 0.615341
114 Ca 1 9.295344 0.704656
115 Ca 1 9.235743 0.764257
116 Ca 1 8.948595 1.051405
117 Ca 1 8.799586 1.200414
118 Ca 1 8.815066 1.184934
119 Ca 1 8.845051 1.154949
120 Ca 1 9.156998 0.843002
121 Ca 1 9.384615 0.615385
122 Ca 1 9.295309 0.704691
123 Ca 1 8.845052 1.154948
124 Ca 1 9.156970 0.843030
125 Ca 1 9.091082 0.908918
126 Ca 1 9.646288 0.353712
127 F 2 7.523691 -0.523691
128 F 2 7.589212 -0.589212
129 F 2 7.589204 -0.589204
130 F 2 7.550476 -0.550476
131 F 2 7.598670 -0.598670
132 F 2 7.580475 -0.580475
133 F 2 7.578668 -0.578668
134 F 2 7.568359 -0.568359
135 F 2 7.483704 -0.483704
136 F 2 7.540827 -0.540827
137 F 2 7.571202 -0.571202
138 F 2 7.494091 -0.494091
139 F 2 7.598686 -0.598686
140 F 2 7.578672 -0.578672
141 F 2 7.580396 -0.580396
142 F 2 7.568354 -0.568354
143 F 2 7.592945 -0.592945
144 F 2 7.581647 -0.581647
145 F 2 7.581644 -0.581644
146 F 2 7.570338 -0.570338
147 F 2 7.553755 -0.553755
148 F 2 7.415275 -0.415275
149 F 2 7.534261 -0.534261
150 F 2 7.492863 -0.492863
151 F 2 7.483681 -0.483681
152 F 2 7.571205 -0.571205
153 F 2 7.540825 -0.540825
154 F 2 7.494088 -0.494088
155 F 2 7.553747 -0.553747
156 F 2 7.534259 -0.534259
157 F 2 7.415302 -0.415302
158 F 2 7.492831 -0.492831
159 F 2 7.487169 -0.487169
160 F 2 7.456005 -0.456005
161 F 2 7.456043 -0.456043
162 F 2 7.500772 -0.500772
163 Ca 1 9.037528 0.962472
164 Ca 1 9.037510 0.962490
165 Ca 1 9.023692 0.976308
166 Ca 1 8.847102 1.152898
167 Ca 1 9.145190 0.854810
168 Ca 1 8.790217 1.209783
169 Ca 1 8.846944 1.153056
170 Ca 1 9.023593 0.976407
171 Ca 1 8.836808 1.163192
172 Ca 1 8.836804 1.163196
173 Ca 1 8.982957 1.017043
174 Ca 1 8.818618 1.181382
175 Ca 1 8.790096 1.209904
176 Ca 1 9.145212 0.854788
177 Ca 1 8.818585 1.181415
178 Ca 1 8.982942 1.017058
179 Ca 1 9.084027 0.915973
180 Ca 1 9.084024 0.915976
181 F 2 7.359122 -0.359122
182 F 2 7.518441 -0.518441
183 F 2 7.518597 -0.518597
184 F 2 7.612815 -0.612815
185 F 2 7.535338 -0.535338
186 F 2 7.533407 -0.533407
187 F 2 7.590732 -0.590732
188 F 2 7.600642 -0.600642
189 F 2 7.484883 -0.484883
190 F 2 7.486398 -0.486398
191 F 2 7.564007 -0.564007
192 F 2 7.468571 -0.468571
193 F 2 7.535375 -0.535375
194 F 2 7.590747 -0.590747
195 F 2 7.533514 -0.533514
196 F 2 7.600638 -0.600638
197 F 2 7.565150 -0.565150
198 F 2 7.588201 -0.588201
199 F 2 7.588215 -0.588215
200 F 2 7.587971 -0.587971
201 F 2 7.583118 -0.583118
202 F 2 7.474866 -0.474866
203 F 2 7.516101 -0.516101
204 F 2 7.493345 -0.493345
205 F 2 7.484892 -0.484892
206 F 2 7.564032 -0.564032
207 F 2 7.486364 -0.486364
208 F 2 7.468556 -0.468556
209 F 2 7.583125 -0.583125
210 F 2 7.516111 -0.516111
211 F 2 7.474852 -0.474852
212 F 2 7.493326 -0.493326
213 F 2 7.520060 -0.520060
214 F 2 7.520162 -0.520162
215 F 2 7.520237 -0.520237
216 F 2 7.449036 -0.449036
217 Ca 1 9.049564 0.950436
218 Ca 1 8.773583 1.226417
219 Ca 1 9.011482 0.988518
220 Ca 1 8.797935 1.202065
221 Ca 1 9.030428 0.969572
222 Ca 1 8.992941 1.007059
223 Ca 1 9.011401 0.988599
224 Ca 1 8.798328 1.201672
225 Ca 1 8.787599 1.212401
226 Ca 1 8.834961 1.165039
227 Ca 1 8.847201 1.152799
228 Ca 1 8.943724 1.056276
229 Ca 1 9.030502 0.969498
230 Ca 1 8.992826 1.007174
231 Ca 1 8.847205 1.152795
232 Ca 1 8.943838 1.056162
233 Ca 1 8.810190 1.189810
234 Ca 1 9.121739 0.878261
235 F 2 7.062489 -0.062489
236 F 2 7.549866 -0.549866
237 F 2 7.549937 -0.549937
238 F 2 7.592704 -0.592704
239 F 2 7.499780 -0.499780
240 F 2 7.459145 -0.459145
241 F 2 7.625967 -0.625967
242 F 2 7.606093 -0.606093
243 F 2 7.533733 -0.533733
244 F 2 7.409546 -0.409546
245 F 2 7.586053 -0.586053
246 F 2 7.507559 -0.507559
247 F 2 7.499750 -0.499750
248 F 2 7.625998 -0.625998
249 F 2 7.458844 -0.458844
250 F 2 7.606111 -0.606111
251 F 2 7.602111 -0.602111
252 F 2 7.596051 -0.596051
253 F 2 7.596055 -0.596055
254 F 2 7.601889 -0.601889
255 F 2 7.555620 -0.555620
256 F 2 7.519034 -0.519034
257 F 2 7.582099 -0.582099
258 F 2 7.518515 -0.518515
259 F 2 7.533737 -0.533737
260 F 2 7.586050 -0.586050
261 F 2 7.409542 -0.409542
262 F 2 7.507550 -0.507550
263 F 2 7.555618 -0.555618
264 F 2 7.582104 -0.582104
265 F 2 7.519004 -0.519004
266 F 2 7.518419 -0.518419
267 F 2 7.523661 -0.523661
268 F 2 7.555106 -0.555106
269 F 2 7.555119 -0.555119
270 F 2 7.539351 -0.539351
271 Ca 1 8.915283 1.084717
272 Ca 1 8.915267 1.084733
273 Ca 1 8.889642 1.110358
274 Ca 1 8.699123 1.300877
275 Ca 1 9.014779 0.985221
276 Ca 1 8.804618 1.195382
277 Ca 1 8.699219 1.300781
278 Ca 1 8.889644 1.110356
279 Ca 1 8.794392 1.205608
280 Ca 1 8.794385 1.205615
281 Ca 1 8.904002 1.095998
282 Ca 1 8.806248 1.193752
283 Ca 1 8.804687 1.195313
284 Ca 1 9.014763 0.985237
285 Ca 1 8.806252 1.193748
286 Ca 1 8.904034 1.095966
287 Ca 1 8.826282 1.173718
288 Ca 1 8.826254 1.173746
289 F 2 6.974408 0.025592
290 F 2 7.217615 -0.217615
291 F 2 7.217583 -0.217583
292 F 2 7.400180 -0.400180
293 F 2 7.361764 -0.361764
294 F 2 7.421807 -0.421807
295 F 2 7.368913 -0.368913
296 F 2 7.394094 -0.394094
297 F 2 7.503628 -0.503628
298 F 2 7.204333 -0.204333
299 F 2 7.516446 -0.516446
300 F 2 7.345058 -0.345058
301 F 2 7.361793 -0.361793
302 F 2 7.368874 -0.368874
303 F 2 7.421876 -0.421876
304 F 2 7.394125 -0.394125
305 F 2 7.423777 -0.423777
306 F 2 7.426871 -0.426871
307 F 2 7.426873 -0.426873
308 F 2 7.504436 -0.504436
309 F 2 7.544190 -0.544190
310 F 2 7.319029 -0.319029
311 F 2 7.508908 -0.508908
312 F 2 7.339402 -0.339402
313 F 2 7.503612 -0.503612
314 F 2 7.516440 -0.516440
315 F 2 7.204402 -0.204402
316 F 2 7.345062 -0.345062
317 F 2 7.544205 -0.544205
318 F 2 7.508906 -0.508906
319 F 2 7.319006 -0.319006
320 F 2 7.339454 -0.339454
321 F 2 7.542723 -0.542723
322 F 2 7.368921 -0.368921
323 F 2 7.368948 -0.368948
324 F 2 7.287551 -0.287551
# Total charge 2592.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.323 -1.323
2 Ca 1 10.000 10.824 -0.824
3 Ca 1 10.000 10.681 -0.681
4 Ca 1 10.000 10.553 -0.553
5 Ca 1 10.000 10.474 -0.474
6 Ca 1 10.000 10.541 -0.541
7 Ca 1 10.000 10.681 -0.681
8 Ca 1 10.000 10.553 -0.553
9 Ca 1 10.000 10.312 -0.312
10 Ca 1 10.000 10.319 -0.319
11 Ca 1 10.000 10.338 -0.338
12 Ca 1 10.000 10.535 -0.535
13 Ca 1 10.000 10.474 -0.474
14 Ca 1 10.000 10.541 -0.541
15 Ca 1 10.000 10.338 -0.338
16 Ca 1 10.000 10.535 -0.535
17 Ca 1 10.000 10.291 -0.291
18 Ca 1 10.000 10.988 -0.988
19 F 2 7.000 6.179 0.821
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.374 0.626
25 F 2 7.000 6.645 0.355
26 F 2 7.000 6.646 0.354
27 F 2 7.000 6.310 0.690
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.577 0.423
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.645 0.355
33 F 2 7.000 6.374 0.626
34 F 2 7.000 6.646 0.354
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.645 0.355
39 F 2 7.000 6.576 0.424
40 F 2 7.000 6.259 0.741
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.261 0.739
43 F 2 7.000 6.310 0.690
44 F 2 7.000 6.577 0.423
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.576 0.424
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.259 0.741
50 F 2 7.000 6.261 0.739
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.840 -1.840
56 Ca 1 10.000 11.841 -1.841
57 Ca 1 10.000 11.286 -1.286
58 Ca 1 10.000 11.151 -1.151
59 Ca 1 10.000 11.980 -1.980
60 Ca 1 10.000 11.084 -1.084
61 Ca 1 10.000 11.151 -1.151
62 Ca 1 10.000 11.286 -1.286
63 Ca 1 10.000 10.711 -0.711
64 Ca 1 10.000 10.711 -0.711
65 Ca 1 10.000 11.079 -1.079
66 Ca 1 10.000 10.655 -0.655
67 Ca 1 10.000 11.084 -1.084
68 Ca 1 10.000 11.980 -1.980
69 Ca 1 10.000 10.655 -0.655
70 Ca 1 10.000 11.079 -1.079
71 Ca 1 10.000 10.930 -0.930
72 Ca 1 10.000 10.930 -0.930
73 F 2 7.000 6.309 0.691
74 F 2 7.000 6.499 0.501
75 F 2 7.000 6.499 0.501
76 F 2 7.000 6.679 0.321
77 F 2 7.000 6.504 0.496
78 F 2 7.000 6.477 0.523
79 F 2 7.000 6.688 0.312
80 F 2 7.000 6.633 0.367
81 F 2 7.000 6.362 0.638
82 F 2 7.000 6.195 0.805
83 F 2 7.000 6.529 0.471
84 F 2 7.000 6.344 0.656
85 F 2 7.000 6.504 0.496
86 F 2 7.000 6.688 0.312
87 F 2 7.000 6.477 0.523
88 F 2 7.000 6.633 0.367
89 F 2 7.000 6.609 0.391
90 F 2 7.000 6.603 0.397
91 F 2 7.000 6.603 0.397
92 F 2 7.000 6.603 0.397
93 F 2 7.000 6.517 0.483
94 F 2 7.000 6.356 0.644
95 F 2 7.000 6.490 0.510
96 F 2 7.000 6.331 0.669
97 F 2 7.000 6.362 0.638
98 F 2 7.000 6.529 0.471
99 F 2 7.000 6.195 0.805
100 F 2 7.000 6.344 0.656
101 F 2 7.000 6.517 0.483
102 F 2 7.000 6.490 0.510
103 F 2 7.000 6.356 0.644
104 F 2 7.000 6.331 0.669
105 F 2 7.000 6.470 0.530
106 F 2 7.000 6.274 0.726
107 F 2 7.000 6.274 0.726
108 F 2 7.000 6.091 0.909
109 Ca 1 10.000 10.837 -0.837
110 Ca 1 10.000 11.007 -1.007
111 Ca 1 10.000 10.915 -0.915
112 Ca 1 10.000 11.042 -1.042
113 Ca 1 10.000 10.817 -0.817
114 Ca 1 10.000 11.176 -1.176
115 Ca 1 10.000 10.915 -0.915
116 Ca 1 10.000 11.041 -1.041
117 Ca 1 10.000 10.847 -0.847
118 Ca 1 10.000 10.886 -0.886
119 Ca 1 10.000 10.821 -0.821
120 Ca 1 10.000 10.884 -0.884
121 Ca 1 10.000 10.817 -0.817
122 Ca 1 10.000 11.176 -1.176
123 Ca 1 10.000 10.821 -0.821
124 Ca 1 10.000 10.884 -0.884
125 Ca 1 10.000 10.720 -0.720
126 Ca 1 10.000 10.640 -0.640
127 F 2 7.000 6.659 0.341
128 F 2 7.000 6.832 0.168
129 F 2 7.000 6.832 0.168
130 F 2 7.000 6.561 0.439
131 F 2 7.000 6.914 0.086
132 F 2 7.000 6.876 0.124
133 F 2 7.000 6.549 0.451
134 F 2 7.000 6.504 0.496
135 F 2 7.000 6.647 0.353
136 F 2 7.000 6.906 0.094
137 F 2 7.000 6.462 0.538
138 F 2 7.000 6.519 0.481
139 F 2 7.000 6.914 0.086
140 F 2 7.000 6.549 0.451
141 F 2 7.000 6.876 0.124
142 F 2 7.000 6.504 0.496
143 F 2 7.000 6.594 0.406
144 F 2 7.000 6.586 0.414
145 F 2 7.000 6.586 0.414
146 F 2 7.000 6.588 0.412
147 F 2 7.000 6.542 0.458
148 F 2 7.000 6.476 0.524
149 F 2 7.000 6.463 0.537
150 F 2 7.000 6.628 0.372
151 F 2 7.000 6.647 0.353
152 F 2 7.000 6.462 0.538
153 F 2 7.000 6.906 0.094
154 F 2 7.000 6.519 0.481
155 F 2 7.000 6.542 0.458
156 F 2 7.000 6.463 0.537
157 F 2 7.000 6.476 0.524
158 F 2 7.000 6.628 0.372
159 F 2 7.000 6.480 0.520
160 F 2 7.000 6.398 0.602
161 F 2 7.000 6.398 0.602
162 F 2 7.000 6.421 0.579
163 Ca 1 10.000 11.024 -1.024
164 Ca 1 10.000 11.024 -1.024
165 Ca 1 10.000 10.918 -0.918
166 Ca 1 10.000 10.760 -0.760
167 Ca 1 10.000 10.800 -0.800
168 Ca 1 10.000 10.784 -0.784
169 Ca 1 10.000 10.760 -0.760
170 Ca 1 10.000 10.918 -0.918
171 Ca 1 10.000 10.874 -0.874
172 Ca 1 10.000 10.874 -0.874
173 Ca 1 10.000 10.867 -0.867
174 Ca 1 10.000 10.890 -0.890
175 Ca 1 10.000 10.784 -0.784
176 Ca 1 10.000 10.800 -0.800
177 Ca 1 10.000 10.890 -0.890
178 Ca 1 10.000 10.867 -0.867
179 Ca 1 10.000 10.793 -0.793
180 Ca 1 10.000 10.793 -0.793
181 F 2 7.000 6.510 0.490
182 F 2 7.000 6.741 0.259
183 F 2 7.000 6.741 0.259
184 F 2 7.000 6.609 0.391
185 F 2 7.000 6.617 0.383
186 F 2 7.000 6.766 0.234
187 F 2 7.000 6.544 0.456
188 F 2 7.000 6.548 0.452
189 F 2 7.000 6.536 0.464
190 F 2 7.000 6.608 0.392
191 F 2 7.000 6.552 0.448
192 F 2 7.000 6.479 0.521
193 F 2 7.000 6.617 0.383
194 F 2 7.000 6.544 0.456
195 F 2 7.000 6.766 0.234
196 F 2 7.000 6.549 0.451
197 F 2 7.000 6.556 0.444
198 F 2 7.000 6.552 0.448
199 F 2 7.000 6.552 0.448
200 F 2 7.000 6.588 0.412
201 F 2 7.000 6.676 0.324
202 F 2 7.000 6.535 0.465
203 F 2 7.000 6.592 0.408
204 F 2 7.000 6.500 0.500
205 F 2 7.000 6.536 0.464
206 F 2 7.000 6.552 0.448
207 F 2 7.000 6.608 0.392
208 F 2 7.000 6.479 0.521
209 F 2 7.000 6.676 0.324
210 F 2 7.000 6.592 0.408
211 F 2 7.000 6.535 0.465
212 F 2 7.000 6.500 0.500
213 F 2 7.000 6.534 0.466
214 F 2 7.000 6.454 0.546
215 F 2 7.000 6.454 0.546
216 F 2 7.000 6.447 0.553
217 Ca 1 10.000 10.917 -0.917
218 Ca 1 10.000 10.941 -0.941
219 Ca 1 10.000 10.867 -0.867
220 Ca 1 10.000 10.762 -0.762
221 Ca 1 10.000 10.939 -0.939
222 Ca 1 10.000 10.927 -0.927
223 Ca 1 10.000 10.867 -0.867
224 Ca 1 10.000 10.763 -0.763
225 Ca 1 10.000 10.808 -0.808
226 Ca 1 10.000 10.873 -0.873
227 Ca 1 10.000 10.909 -0.909
228 Ca 1 10.000 10.797 -0.797
229 Ca 1 10.000 10.939 -0.939
230 Ca 1 10.000 10.927 -0.927
231 Ca 1 10.000 10.909 -0.909
232 Ca 1 10.000 10.797 -0.797
233 Ca 1 10.000 10.852 -0.852
234 Ca 1 10.000 10.840 -0.840
235 F 2 7.000 6.690 0.310
236 F 2 7.000 6.723 0.277
237 F 2 7.000 6.723 0.277
238 F 2 7.000 6.569 0.431
239 F 2 7.000 6.669 0.331
240 F 2 7.000 6.650 0.350
241 F 2 7.000 6.625 0.375
242 F 2 7.000 6.534 0.466
243 F 2 7.000 6.684 0.316
244 F 2 7.000 6.577 0.423
245 F 2 7.000 6.599 0.401
246 F 2 7.000 6.503 0.497
247 F 2 7.000 6.669 0.331
248 F 2 7.000 6.625 0.375
249 F 2 7.000 6.650 0.350
250 F 2 7.000 6.534 0.466
251 F 2 7.000 6.599 0.401
252 F 2 7.000 6.593 0.407
253 F 2 7.000 6.593 0.407
254 F 2 7.000 6.558 0.442
255 F 2 7.000 6.592 0.408
256 F 2 7.000 6.474 0.526
257 F 2 7.000 6.587 0.413
258 F 2 7.000 6.555 0.445
259 F 2 7.000 6.683 0.317
260 F 2 7.000 6.599 0.401
261 F 2 7.000 6.577 0.423
262 F 2 7.000 6.503 0.497
263 F 2 7.000 6.592 0.408
264 F 2 7.000 6.587 0.413
265 F 2 7.000 6.474 0.526
266 F 2 7.000 6.555 0.445
267 F 2 7.000 6.705 0.295
268 F 2 7.000 6.555 0.445
269 F 2 7.000 6.555 0.445
270 F 2 7.000 6.500 0.500
271 Ca 1 10.000 11.104 -1.104
272 Ca 1 10.000 11.104 -1.104
273 Ca 1 10.000 11.012 -1.012
274 Ca 1 10.000 10.839 -0.839
275 Ca 1 10.000 10.951 -0.951
276 Ca 1 10.000 10.889 -0.889
277 Ca 1 10.000 10.840 -0.840
278 Ca 1 10.000 11.012 -1.012
279 Ca 1 10.000 10.997 -0.997
280 Ca 1 10.000 10.997 -0.997
281 Ca 1 10.000 10.915 -0.915
282 Ca 1 10.000 10.896 -0.896
283 Ca 1 10.000 10.888 -0.888
284 Ca 1 10.000 10.951 -0.951
285 Ca 1 10.000 10.896 -0.896
286 Ca 1 10.000 10.915 -0.915
287 Ca 1 10.000 10.560 -0.560
288 Ca 1 10.000 10.560 -0.560
289 F 2 7.000 6.880 0.120
290 F 2 7.000 6.664 0.336
291 F 2 7.000 6.664 0.336
292 F 2 7.000 6.798 0.202
293 F 2 7.000 6.709 0.291
294 F 2 7.000 6.705 0.295
295 F 2 7.000 6.698 0.302
296 F 2 7.000 6.719 0.281
297 F 2 7.000 6.571 0.429
298 F 2 7.000 6.771 0.229
299 F 2 7.000 6.656 0.344
300 F 2 7.000 6.720 0.280
301 F 2 7.000 6.709 0.291
302 F 2 7.000 6.698 0.302
303 F 2 7.000 6.705 0.295
304 F 2 7.000 6.719 0.281
305 F 2 7.000 6.717 0.283
306 F 2 7.000 6.706 0.294
307 F 2 7.000 6.706 0.294
308 F 2 7.000 6.747 0.253
309 F 2 7.000 6.645 0.355
310 F 2 7.000 6.751 0.249
311 F 2 7.000 6.665 0.335
312 F 2 7.000 6.760 0.240
313 F 2 7.000 6.571 0.429
314 F 2 7.000 6.656 0.344
315 F 2 7.000 6.772 0.228
316 F 2 7.000 6.720 0.280
317 F 2 7.000 6.645 0.355
318 F 2 7.000 6.665 0.335
319 F 2 7.000 6.751 0.249
320 F 2 7.000 6.760 0.240
321 F 2 7.000 6.478 0.522
322 F 2 7.000 6.786 0.214
323 F 2 7.000 6.786 0.214
324 F 2 7.000 6.666 0.334
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9160.619687294292817
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -9160.6196872943
Real energy change = -0.5494141320
Predicted change in energy = -0.6428758025
Scaling factor = 0.2567158314
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 67480.017
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.1004450992
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.0756249363
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0145487533
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Step is scaled; Scaling factor = 0.35452
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 211.4 1.24516810 -9161.3165475022 -9.16E+03
2 Broy./Diag. 0.10E+00 214.9 1.12671496 -9163.6475180844 -2.33E+00
3 Broy./Diag. 0.10E+00 215.0 1.11190040 -9181.2430488818 -1.76E+01
4 Broy./Diag. 0.10E+00 215.1 0.78346360 -9162.1532751278 1.91E+01
5 Broy./Diag. 0.10E+00 215.3 0.55445574 -9168.4873732179 -6.33E+00
6 Broy./Diag. 0.10E+00 215.4 0.31892139 -9166.5706334195 1.92E+00
7 Broy./Diag. 0.10E+00 215.3 0.22252198 -9164.8494942285 1.72E+00
8 Broy./Diag. 0.10E+00 215.2 0.19536331 -9168.0920966196 -3.24E+00
9 Broy./Diag. 0.10E+00 215.6 0.36313628 -9165.2707197306 2.82E+00
10 Broy./Diag. 0.10E+00 215.5 0.24065401 -9163.8105029695 1.46E+00
11 Broy./Diag. 0.10E+00 215.5 0.08123191 -9163.9855967590 -1.75E-01
12 Broy./Diag. 0.10E+00 326.4 0.05400361 -9164.2333500614 -2.48E-01
13 Broy./Diag. 0.10E+00 390.9 0.05561837 -9162.8596594059 1.37E+00
14 Broy./Diag. 0.10E+00 236.0 0.07558960 -9162.6647400028 1.95E-01
15 Broy./Diag. 0.10E+00 336.7 0.06835380 -9162.6270105800 3.77E-02
16 Broy./Diag. 0.10E+00 289.2 0.03605357 -9161.9862376254 6.41E-01
17 Broy./Diag. 0.10E+00 296.3 0.05003091 -9161.7657715668 2.20E-01
18 Broy./Diag. 0.10E+00 327.2 0.04049514 -9161.9380617314 -1.72E-01
19 Broy./Diag. 0.10E+00 327.4 0.05153971 -9161.3312862423 6.07E-01
20 Broy./Diag. 0.10E+00 334.8 0.05496691 -9161.3578910593 -2.66E-02
21 Broy./Diag. 0.10E+00 342.8 0.02863384 -9161.4636073669 -1.06E-01
22 Broy./Diag. 0.10E+00 354.3 0.02344287 -9161.6231973568 -1.60E-01
23 Broy./Diag. 0.10E+00 352.6 0.02315667 -9161.3599943552 2.63E-01
24 Broy./Diag. 0.10E+00 352.1 0.02516908 -9161.5594394433 -1.99E-01
25 Broy./Diag. 0.10E+00 351.6 0.02452598 -9161.5001257438 5.93E-02
26 Broy./Diag. 0.10E+00 354.9 0.01992014 -9161.4952887501 4.84E-03
27 Broy./Diag. 0.10E+00 351.5 0.01390980 -9161.5621655890 -6.69E-02
28 Broy./Diag. 0.10E+00 353.8 0.01579460 -9161.4790066141 8.32E-02
29 Broy./Diag. 0.10E+00 352.4 0.01657553 -9161.3912922665 8.77E-02
30 Broy./Diag. 0.10E+00 352.4 0.02212906 -9161.4986943747 -1.07E-01
31 Broy./Diag. 0.10E+00 352.3 0.01680628 -9161.4973417835 1.35E-03
32 Broy./Diag. 0.10E+00 353.0 0.01327207 -9161.4305838375 6.68E-02
33 Broy./Diag. 0.10E+00 350.2 0.00966607 -9161.3351650655 9.54E-02
34 Broy./Diag. 0.10E+00 352.1 0.00963605 -9161.4107522763 -7.56E-02
35 Broy./Diag. 0.10E+00 352.9 0.00766316 -9161.3304366237 8.03E-02
36 Broy./Diag. 0.10E+00 351.2 0.00877386 -9161.2984534247 3.20E-02
37 Broy./Diag. 0.10E+00 351.6 0.00750931 -9161.3003248562 -1.87E-03
38 Broy./Diag. 0.10E+00 352.7 0.00645821 -9161.2113066220 8.90E-02
39 Broy./Diag. 0.10E+00 352.4 0.00863936 -9161.2153511442 -4.04E-03
40 Broy./Diag. 0.10E+00 351.7 0.01804871 -9161.2630423204 -4.77E-02
41 Broy./Diag. 0.10E+00 350.9 0.01226475 -9161.1892681113 7.38E-02
42 Broy./Diag. 0.10E+00 351.7 0.00821567 -9161.1242520161 6.50E-02
43 Broy./Diag. 0.10E+00 354.8 0.00693470 -9161.1175093442 6.74E-03
44 Broy./Diag. 0.10E+00 351.3 0.00599322 -9161.1678781613 -5.04E-02
45 Broy./Diag. 0.10E+00 351.5 0.00481511 -9161.0981734597 6.97E-02
46 Broy./Diag. 0.10E+00 229.7 0.00662906 -9161.0942715304 3.90E-03
47 Broy./Diag. 0.10E+00 216.4 0.00531340 -9161.0983088804 -4.04E-03
48 Broy./Diag. 0.10E+00 216.8 0.00431516 -9161.0492493784 4.91E-02
49 Broy./Diag. 0.10E+00 216.7 0.00426442 -9161.0803035046 -3.11E-02
50 Broy./Diag. 0.10E+00 216.5 0.01021291 -9161.0978092451 -1.75E-02
51 Broy./Diag. 0.10E+00 216.7 0.00728724 -9161.0460574091 5.18E-02
52 Broy./Diag. 0.10E+00 216.6 0.00653217 -9161.0361416330 9.92E-03
53 Broy./Diag. 0.10E+00 216.5 0.00438638 -9161.0534837271 -1.73E-02
54 Broy./Diag. 0.10E+00 215.8 0.00329687 -9161.0775807758 -2.41E-02
55 Broy./Diag. 0.10E+00 215.6 0.00358452 -9161.0385587228 3.90E-02
56 Broy./Diag. 0.10E+00 215.6 0.00422056 -9161.0512018610 -1.26E-02
57 Broy./Diag. 0.10E+00 215.6 0.00357074 -9161.0628017864 -1.16E-02
58 Broy./Diag. 0.10E+00 215.8 0.00311702 -9161.0376019036 2.52E-02
59 Broy./Diag. 0.10E+00 215.9 0.00213605 -9161.0652063598 -2.76E-02
60 Broy./Diag. 0.10E+00 215.8 0.00571831 -9161.0649794630 2.27E-04
61 Broy./Diag. 0.10E+00 215.8 0.00583003 -9161.0352992987 2.97E-02
62 Broy./Diag. 0.10E+00 215.9 0.00403027 -9161.0394715708 -4.17E-03
63 Broy./Diag. 0.10E+00 216.0 0.00316750 -9161.0543373756 -1.49E-02
64 Broy./Diag. 0.10E+00 215.9 0.00265643 -9161.0640337986 -9.70E-03
65 Broy./Diag. 0.10E+00 215.8 0.00280529 -9161.0313165077 3.27E-02
66 Broy./Diag. 0.10E+00 215.9 0.00225132 -9161.0453769367 -1.41E-02
67 Broy./Diag. 0.10E+00 216.0 0.00199533 -9161.0506473191 -5.27E-03
68 Broy./Diag. 0.10E+00 215.7 0.00205486 -9161.0378114821 1.28E-02
69 Broy./Diag. 0.10E+00 215.7 0.00147306 -9161.0539724897 -1.62E-02
70 Broy./Diag. 0.10E+00 215.9 0.00315487 -9161.0482586595 5.71E-03
71 Broy./Diag. 0.10E+00 215.8 0.00373992 -9161.0349498248 1.33E-02
72 Broy./Diag. 0.10E+00 216.0 0.00200126 -9161.0423585981 -7.41E-03
73 Broy./Diag. 0.10E+00 215.8 0.00224827 -9161.0488877571 -6.53E-03
74 Broy./Diag. 0.10E+00 216.0 0.00180323 -9161.0527850590 -3.90E-03
75 Broy./Diag. 0.10E+00 216.0 0.00147398 -9161.0392001052 1.36E-02
76 Broy./Diag. 0.10E+00 215.9 0.00143830 -9161.0473961819 -8.20E-03
77 Broy./Diag. 0.10E+00 215.7 0.00140084 -9161.0503124218 -2.92E-03
78 Broy./Diag. 0.10E+00 215.7 0.00171056 -9161.0452242279 5.09E-03
79 Broy./Diag. 0.10E+00 215.9 0.00135144 -9161.0591471067 -1.39E-02
80 Broy./Diag. 0.10E+00 216.0 0.00214284 -9161.0515209894 7.63E-03
81 Broy./Diag. 0.10E+00 215.6 0.00254609 -9161.0463645087 5.16E-03
82 Broy./Diag. 0.10E+00 215.9 0.00122799 -9161.0548584786 -8.49E-03
83 Broy./Diag. 0.10E+00 215.7 0.00140727 -9161.0577360941 -2.88E-03
84 Broy./Diag. 0.10E+00 215.8 0.00105628 -9161.0580605956 -3.25E-04
85 Broy./Diag. 0.10E+00 215.7 0.00094206 -9161.0543437853 3.72E-03
86 Broy./Diag. 0.10E+00 215.9 0.00104018 -9161.0617216444 -7.38E-03
87 Broy./Diag. 0.10E+00 215.8 0.00096791 -9161.0626996067 -9.78E-04
88 Broy./Diag. 0.10E+00 216.0 0.00103235 -9161.0600938477 2.61E-03
89 Broy./Diag. 0.10E+00 215.9 0.00099790 -9161.0697392265 -9.65E-03
90 Broy./Diag. 0.10E+00 216.0 0.00111050 -9161.0629911069 6.75E-03
91 Broy./Diag. 0.10E+00 216.2 0.00139753 -9161.0636018678 -6.11E-04
92 Broy./Diag. 0.10E+00 215.8 0.00080684 -9161.0690644069 -5.46E-03
93 Broy./Diag. 0.10E+00 215.9 0.00094929 -9161.0691385276 -7.41E-05
94 Broy./Diag. 0.10E+00 215.9 0.00100247 -9161.0684085881 7.30E-04
95 Broy./Diag. 0.10E+00 216.1 0.00078458 -9161.0674074275 1.00E-03
96 Broy./Diag. 0.10E+00 215.9 0.00070486 -9161.0753711354 -7.96E-03
97 Broy./Diag. 0.10E+00 215.9 0.00068072 -9161.0733991557 1.97E-03
98 Broy./Diag. 0.10E+00 216.1 0.00065051 -9161.0707263651 2.67E-03
99 Broy./Diag. 0.10E+00 216.0 0.00073850 -9161.0773887544 -6.66E-03
100 Broy./Diag. 0.10E+00 215.9 0.00055806 -9161.0728560624 4.53E-03
101 Broy./Diag. 0.10E+00 215.8 0.00098745 -9161.0762575929 -3.40E-03
102 Broy./Diag. 0.10E+00 215.6 0.00079287 -9161.0792808756 -3.02E-03
103 Broy./Diag. 0.10E+00 215.8 0.00081062 -9161.0771673756 2.11E-03
104 Broy./Diag. 0.10E+00 216.0 0.00099397 -9161.0772439555 -7.66E-05
105 Broy./Diag. 0.10E+00 216.0 0.00064212 -9161.0785414225 -1.30E-03
106 Broy./Diag. 0.10E+00 216.1 0.00057418 -9161.0841801213 -5.64E-03
107 Broy./Diag. 0.10E+00 216.1 0.00054141 -9161.0806706007 3.51E-03
108 Broy./Diag. 0.10E+00 215.8 0.00049142 -9161.0785370177 2.13E-03
109 Broy./Diag. 0.10E+00 215.9 0.00056944 -9161.0841496135 -5.61E-03
110 Broy./Diag. 0.10E+00 215.9 0.00049052 -9161.0817152419 2.43E-03
111 Broy./Diag. 0.10E+00 216.0 0.00095807 -9161.0846199790 -2.90E-03
112 Broy./Diag. 0.10E+00 215.8 0.00090685 -9161.0867380585 -2.12E-03
113 Broy./Diag. 0.10E+00 215.6 0.00059695 -9161.0832999558 3.44E-03
114 Broy./Diag. 0.10E+00 216.0 0.00097895 -9161.0846563680 -1.36E-03
115 Broy./Diag. 0.10E+00 216.0 0.00054000 -9161.0867307739 -2.07E-03
116 Broy./Diag. 0.10E+00 215.8 0.00053386 -9161.0900753223 -3.34E-03
117 Broy./Diag. 0.10E+00 215.7 0.00040298 -9161.0857887171 4.29E-03
118 Broy./Diag. 0.10E+00 215.9 0.00042054 -9161.0848656610 9.23E-04
119 Broy./Diag. 0.10E+00 215.9 0.00042149 -9161.0896034979 -4.74E-03
120 Broy./Diag. 0.10E+00 215.9 0.00044493 -9161.0878563086 1.75E-03
121 Broy./Diag. 0.10E+00 216.1 0.00072658 -9161.0893798184 -1.52E-03
122 Broy./Diag. 0.10E+00 216.1 0.00075723 -9161.0900809343 -7.01E-04
123 Broy./Diag. 0.10E+00 216.0 0.00047200 -9161.0874177186 2.66E-03
124 Broy./Diag. 0.10E+00 215.8 0.00079549 -9161.0895397758 -2.12E-03
125 Broy./Diag. 0.10E+00 215.8 0.00044283 -9161.0906724119 -1.13E-03
126 Broy./Diag. 0.10E+00 216.0 0.00044651 -9161.0919982082 -1.33E-03
127 Broy./Diag. 0.10E+00 215.9 0.00028451 -9161.0881965401 3.80E-03
128 Broy./Diag. 0.10E+00 215.5 0.00038982 -9161.0882759065 -7.94E-05
129 Broy./Diag. 0.10E+00 215.7 0.00025524 -9161.0922710539 -4.00E-03
130 Broy./Diag. 0.10E+00 216.0 0.00040477 -9161.0902820138 1.99E-03
131 Broy./Diag. 0.10E+00 215.8 0.00042273 -9161.0911091728 -8.27E-04
132 Broy./Diag. 0.10E+00 215.9 0.00056412 -9161.0908012815 3.08E-04
133 Broy./Diag. 0.10E+00 215.9 0.00038084 -9161.0890959230 1.71E-03
134 Broy./Diag. 0.10E+00 231.5 0.00047720 -9161.0910705720 -1.97E-03
135 Broy./Diag. 0.10E+00 355.9 0.00039485 -9161.0911198602 -4.93E-05
136 Broy./Diag. 0.10E+00 356.7 0.00039453 -9161.0914987768 -3.79E-04
137 Broy./Diag. 0.10E+00 356.2 0.00027092 -9161.0884009097 3.10E-03
138 Broy./Diag. 0.10E+00 354.0 0.00034721 -9161.0892405416 -8.40E-04
139 Broy./Diag. 0.10E+00 354.5 0.00022075 -9161.0921790110 -2.94E-03
140 Broy./Diag. 0.10E+00 352.7 0.00036819 -9161.0899458880 2.23E-03
141 Broy./Diag. 0.10E+00 355.4 0.00022470 -9161.0903651101 -4.19E-04
142 Broy./Diag. 0.10E+00 978.5 0.00039996 -9161.0898497579 5.15E-04
143 Broy./Diag. 0.10E+00 1362.1 0.00032218 -9161.0889227943 9.27E-04
144 Broy./Diag. 0.10E+00 1277.7 0.00032966 -9161.0902422670 -1.32E-03
145 Broy./Diag. 0.10E+00 617.5 0.00040182 -9161.0899229764 3.19E-04
146 Broy./Diag. 0.10E+00 608.5 0.00028559 -9161.0897030545 2.20E-04
147 Broy./Diag. 0.10E+00 622.8 0.00025220 -9161.0876350349 2.07E-03
148 Broy./Diag. 0.10E+00 701.1 0.00025446 -9161.0888023275 -1.17E-03
149 Broy./Diag. 0.10E+00 984.4 0.00019000 -9161.0903766774 -1.57E-03
150 Broy./Diag. 0.10E+00 983.9 0.00027273 -9161.0883130698 2.06E-03
151 Broy./Diag. 0.10E+00 951.6 0.00018027 -9161.0883974069 -8.43E-05
152 Broy./Diag. 0.10E+00 1000.6 0.00029376 -9161.0880329918 3.64E-04
153 Broy./Diag. 0.10E+00 678.8 0.00027797 -9161.0876002889 4.33E-04
154 Broy./Diag. 0.10E+00 578.0 0.00024152 -9161.0885621194 -9.62E-04
155 Broy./Diag. 0.10E+00 575.9 0.00033639 -9161.0878883472 6.74E-04
156 Broy./Diag. 0.10E+00 278.9 0.00017380 -9161.0874686802 4.20E-04
157 Broy./Diag. 0.10E+00 218.7 0.00022124 -9161.0862739716 1.19E-03
158 Broy./Diag. 0.10E+00 218.7 0.00018084 -9161.0874286627 -1.15E-03
159 Broy./Diag. 0.10E+00 216.3 0.00017717 -9161.0881449858 -7.16E-04
160 Broy./Diag. 0.10E+00 218.8 0.00022046 -9161.0861569183 1.99E-03
161 Broy./Diag. 0.10E+00 324.6 0.00020258 -9161.0862667573 -1.10E-04
162 Broy./Diag. 0.10E+00 300.3 0.00023477 -9161.0859599953 3.07E-04
163 Broy./Diag. 0.10E+00 298.2 0.00026722 -9161.0857892705 1.71E-04
164 Broy./Diag. 0.10E+00 262.8 0.00019072 -9161.0866867652 -8.97E-04
165 Broy./Diag. 0.10E+00 261.4 0.00025784 -9161.0856921426 9.95E-04
166 Broy./Diag. 0.10E+00 258.3 0.00013496 -9161.0853163045 3.76E-04
167 Broy./Diag. 0.10E+00 252.0 0.00020606 -9161.0843755690 9.41E-04
168 Broy./Diag. 0.10E+00 263.2 0.00014001 -9161.0855829468 -1.21E-03
169 Broy./Diag. 0.10E+00 223.8 0.00017502 -9161.0858721139 -2.89E-04
170 Broy./Diag. 0.10E+00 226.9 0.00017478 -9161.0839510612 1.92E-03
171 Broy./Diag. 0.10E+00 317.3 0.00021083 -9161.0843473475 -3.96E-04
172 Broy./Diag. 0.10E+00 301.3 0.00017868 -9161.0840128955 3.34E-04
173 Broy./Diag. 0.10E+00 336.5 0.00022396 -9161.0840579395 -4.50E-05
174 Broy./Diag. 0.10E+00 260.9 0.00017661 -9161.0847224081 -6.64E-04
175 Broy./Diag. 0.10E+00 260.3 0.00019842 -9161.0837694139 9.53E-04
176 Broy./Diag. 0.10E+00 264.8 0.00015410 -9161.0835306671 2.39E-04
177 Broy./Diag. 0.10E+00 264.1 0.00016085 -9161.0828706792 6.60E-04
178 Broy./Diag. 0.10E+00 305.6 0.00011441 -9161.0840148533 -1.14E-03
179 Broy./Diag. 0.10E+00 315.5 0.00014298 -9161.0840425857 -2.77E-05
180 Broy./Diag. 0.10E+00 339.6 0.00011668 -9161.0826102593 1.43E-03
181 Broy./Diag. 0.10E+00 257.0 0.00016150 -9161.0831624609 -5.52E-04
182 Broy./Diag. 0.10E+00 257.3 0.00011360 -9161.0829312951 2.31E-04
183 Broy./Diag. 0.10E+00 282.1 0.00014691 -9161.0830692220 -1.38E-04
184 Broy./Diag. 0.10E+00 256.8 0.00013222 -9161.0833745057 -3.05E-04
185 Broy./Diag. 0.10E+00 233.0 0.00014003 -9161.0827297002 6.45E-04
186 Broy./Diag. 0.10E+00 272.5 0.00014333 -9161.0827252932 4.41E-06
187 Broy./Diag. 0.10E+00 322.4 0.00010720 -9161.0824138596 3.11E-04
188 Broy./Diag. 0.10E+00 326.7 0.00009578 -9161.0832888911 -8.75E-04
189 Broy./Diag. 0.10E+00 277.0 0.00010336 -9161.0831545027 1.34E-04
190 Broy./Diag. 0.10E+00 263.9 0.00007503 -9161.0822579759 8.97E-04
191 Broy./Diag. 0.10E+00 267.2 0.00011058 -9161.0828271766 -5.69E-04
192 Broy./Diag. 0.10E+00 263.2 0.00007967 -9161.0827195639 1.08E-04
193 Broy./Diag. 0.10E+00 241.7 0.00009881 -9161.0828352229 -1.16E-04
194 Broy./Diag. 0.10E+00 285.3 0.00010245 -9161.0829294524 -9.42E-05
195 Broy./Diag. 0.10E+00 308.8 0.00010792 -9161.0825179968 4.11E-04
196 Broy./Diag. 0.10E+00 334.1 0.00012730 -9161.0827075923 -1.90E-04
197 Broy./Diag. 0.10E+00 273.7 0.00007660 -9161.0825906888 1.17E-04
198 Broy./Diag. 0.10E+00 271.2 0.00008640 -9161.0832462580 -6.56E-04
199 Broy./Diag. 0.10E+00 269.2 0.00007725 -9161.0829896972 2.57E-04
200 Broy./Diag. 0.10E+00 263.6 0.00006408 -9161.0824422328 5.47E-04
201 Broy./Diag. 0.10E+00 231.9 0.00008898 -9161.0830614987 -6.19E-04
202 Broy./Diag. 0.10E+00 258.1 0.00006707 -9161.0829601453 1.01E-04
203 Broy./Diag. 0.10E+00 330.0 0.00008639 -9161.0830504820 -9.03E-05
204 Broy./Diag. 0.10E+00 318.4 0.00009673 -9161.0830665126 -1.60E-05
205 Broy./Diag. 0.10E+00 283.4 0.00007495 -9161.0827994193 2.67E-04
206 Broy./Diag. 0.10E+00 254.7 0.00011243 -9161.0831474387 -3.48E-04
207 Broy./Diag. 0.10E+00 266.8 0.00006386 -9161.0830493650 9.81E-05
208 Broy./Diag. 0.10E+00 273.1 0.00008380 -9161.0835765675 -5.27E-04
209 Broy./Diag. 0.10E+00 247.6 0.00006614 -9161.0832186970 3.58E-04
210 Broy./Diag. 0.10E+00 228.8 0.00006697 -9161.0828870941 3.32E-04
211 Broy./Diag. 0.10E+00 272.8 0.00008643 -9161.0836551987 -7.68E-04
212 Broy./Diag. 0.10E+00 318.8 0.00006942 -9161.0834724790 1.83E-04
213 Broy./Diag. 0.10E+00 332.4 0.00008449 -9161.0835344632 -6.20E-05
214 Broy./Diag. 0.10E+00 273.9 0.00008929 -9161.0835203704 1.41E-05
215 Broy./Diag. 0.10E+00 269.6 0.00007427 -9161.0834223810 9.80E-05
216 Broy./Diag. 0.10E+00 268.6 0.00009947 -9161.0837906120 -3.68E-04
217 Broy./Diag. 0.10E+00 265.8 0.00005756 -9161.0836392509 1.51E-04
218 Broy./Diag. 0.10E+00 231.8 0.00007920 -9161.0840632220 -4.24E-04
219 Broy./Diag. 0.10E+00 279.0 0.00005735 -9161.0836442909 4.19E-04
220 Broy./Diag. 0.10E+00 317.8 0.00007168 -9161.0834902229 1.54E-04
221 Broy./Diag. 0.10E+00 333.5 0.00007748 -9161.0843227389 -8.33E-04
222 Broy./Diag. 0.10E+00 266.7 0.00007303 -9161.0840181594 3.05E-04
223 Broy./Diag. 0.10E+00 264.4 0.00007257 -9161.0840288883 -1.07E-05
224 Broy./Diag. 0.10E+00 269.2 0.00007317 -9161.0840120009 1.69E-05
225 Broy./Diag. 0.10E+00 268.0 0.00006198 -9161.0840345622 -2.26E-05
226 Broy./Diag. 0.10E+00 237.1 0.00007908 -9161.0842969944 -2.62E-04
227 Broy./Diag. 0.10E+00 238.0 0.00005754 -9161.0840810735 2.16E-04
228 Broy./Diag. 0.10E+00 331.0 0.00006219 -9161.0843761130 -2.95E-04
229 Broy./Diag. 0.10E+00 317.7 0.00005346 -9161.0839956334 3.80E-04
230 Broy./Diag. 0.10E+00 304.2 0.00006292 -9161.0839768777 1.88E-05
231 Broy./Diag. 0.10E+00 255.7 0.00005229 -9161.0846653879 -6.89E-04
232 Broy./Diag. 0.10E+00 267.6 0.00006005 -9161.0842885192 3.77E-04
233 Broy./Diag. 0.10E+00 258.7 0.00005337 -9161.0842692893 1.92E-05
234 Broy./Diag. 0.10E+00 259.9 0.00005038 -9161.0842656646 3.62E-06
235 Broy./Diag. 0.10E+00 229.3 0.00004614 -9161.0843167868 -5.11E-05
236 Broy./Diag. 0.10E+00 234.3 0.00005131 -9161.0844580418 -1.41E-04
237 Broy./Diag. 0.10E+00 335.7 0.00004926 -9161.0842335955 2.24E-04
238 Broy./Diag. 0.10E+00 334.8 0.00004599 -9161.0844240217 -1.90E-04
239 Broy./Diag. 0.10E+00 286.5 0.00004431 -9161.0841343237 2.90E-04
240 Broy./Diag. 0.10E+00 254.5 0.00004684 -9161.0841798420 -4.55E-05
241 Broy./Diag. 0.10E+00 262.2 0.00003076 -9161.0846369116 -4.57E-04
242 Broy./Diag. 0.10E+00 263.0 0.00004522 -9161.0842550608 3.82E-04
243 Broy./Diag. 0.10E+00 255.2 0.00003718 -9161.0842471862 7.87E-06
244 Broy./Diag. 0.10E+00 240.8 0.00003477 -9161.0842623818 -1.52E-05
245 Broy./Diag. 0.10E+00 305.3 0.00003396 -9161.0843027727 -4.04E-05
246 Broy./Diag. 0.10E+00 304.0 0.00003221 -9161.0843585716 -5.58E-05
247 Broy./Diag. 0.10E+00 318.6 0.00003930 -9161.0841732357 1.85E-04
248 Broy./Diag. 0.10E+00 265.8 0.00003470 -9161.0843190656 -1.46E-04
249 Broy./Diag. 0.10E+00 268.2 0.00003529 -9161.0841078964 2.11E-04
250 Broy./Diag. 0.10E+00 267.3 0.00003535 -9161.0841781707 -7.03E-05
Leaving inner SCF loop after reaching 250 steps.
Electronic density on regular grids: -2592.0000056475 -0.0000056475
Core density on regular grids: 2591.9999999277 -0.0000000723
Total charge density on r-space grids: -0.0000057199
Total charge density g-space grids: -0.0000057199
Overlap energy of the core charge distribution: 0.02334999895425
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5946.71914494987413
Hartree energy: 8204.76418731722515
Exchange-correlation energy: -1607.32294134142921
Dispersion energy: -1.91796216564218
Electronic entropic energy: -0.00871673760821
Fermi energy: -0.04463162990656
Total energy: -9161.08417817070040
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.227034 -1.227034
2 Ca 1 9.955646 0.044354
3 Ca 1 10.154237 -0.154237
4 Ca 1 9.663891 0.336109
5 Ca 1 9.960888 0.039112
6 Ca 1 9.826763 0.173237
7 Ca 1 10.154244 -0.154244
8 Ca 1 9.663881 0.336119
9 Ca 1 9.361231 0.638769
10 Ca 1 9.394335 0.605665
11 Ca 1 9.412648 0.587352
12 Ca 1 9.884030 0.115970
13 Ca 1 9.960893 0.039107
14 Ca 1 9.826759 0.173241
15 Ca 1 9.412648 0.587352
16 Ca 1 9.884030 0.115970
17 Ca 1 9.375723 0.624277
18 Ca 1 10.354676 -0.354676
19 F 2 6.485152 0.514848
20 F 2 6.787005 0.212995
21 F 2 6.787005 0.212995
22 F 2 7.620020 -0.620020
23 F 2 6.790427 0.209573
24 F 2 6.790420 0.209580
25 F 2 7.622806 -0.622806
26 F 2 7.622910 -0.622910
27 F 2 6.800362 0.199638
28 F 2 6.598591 0.401409
29 F 2 7.584317 -0.584317
30 F 2 6.830426 0.169574
31 F 2 6.790432 0.209568
32 F 2 7.622807 -0.622807
33 F 2 6.790425 0.209575
34 F 2 7.622912 -0.622912
35 F 2 7.625952 -0.625952
36 F 2 7.626874 -0.626874
37 F 2 7.626874 -0.626874
38 F 2 7.627542 -0.627542
39 F 2 7.594484 -0.594484
40 F 2 6.836739 0.163261
41 F 2 7.591811 -0.591811
42 F 2 6.836522 0.163478
43 F 2 6.800362 0.199638
44 F 2 7.584318 -0.584318
45 F 2 6.598591 0.401409
46 F 2 6.830427 0.169573
47 F 2 7.594485 -0.594485
48 F 2 7.591811 -0.591811
49 F 2 6.836739 0.163261
50 F 2 6.836520 0.163480
51 F 2 7.535407 -0.535407
52 F 2 6.674093 0.325907
53 F 2 6.674095 0.325905
54 F 2 6.300526 0.699474
55 Ca 1 10.898755 -0.898755
56 Ca 1 10.898771 -0.898771
57 Ca 1 10.309995 -0.309995
58 Ca 1 9.377443 0.622557
59 Ca 1 11.121041 -1.121041
60 Ca 1 9.465913 0.534087
61 Ca 1 9.377444 0.622556
62 Ca 1 10.309965 -0.309965
63 Ca 1 8.707168 1.292832
64 Ca 1 8.707174 1.292826
65 Ca 1 9.780888 0.219112
66 Ca 1 8.728957 1.271043
67 Ca 1 9.465899 0.534101
68 Ca 1 11.121003 -1.121003
69 Ca 1 8.728953 1.271047
70 Ca 1 9.780864 0.219136
71 Ca 1 9.782645 0.217355
72 Ca 1 9.782633 0.217367
73 F 2 6.449953 0.550047
74 F 2 6.786135 0.213865
75 F 2 6.786133 0.213867
76 F 2 7.635148 -0.635148
77 F 2 6.754499 0.245501
78 F 2 6.778530 0.221470
79 F 2 7.634759 -0.634759
80 F 2 7.631688 -0.631688
81 F 2 6.770178 0.229822
82 F 2 6.520146 0.479854
83 F 2 7.581508 -0.581508
84 F 2 6.830480 0.169520
85 F 2 6.754494 0.245506
86 F 2 7.634759 -0.634759
87 F 2 6.778513 0.221487
88 F 2 7.631684 -0.631684
89 F 2 7.633315 -0.633315
90 F 2 7.624740 -0.624740
91 F 2 7.624743 -0.624743
92 F 2 7.619827 -0.619827
93 F 2 7.597356 -0.597356
94 F 2 6.859532 0.140468
95 F 2 7.599467 -0.599467
96 F 2 6.832862 0.167138
97 F 2 6.770171 0.229829
98 F 2 7.581509 -0.581509
99 F 2 6.520144 0.479856
100 F 2 6.830481 0.169519
101 F 2 7.597360 -0.597360
102 F 2 7.599475 -0.599475
103 F 2 6.859531 0.140469
104 F 2 6.832851 0.167149
105 F 2 7.536931 -0.536931
106 F 2 6.753390 0.246610
107 F 2 6.753361 0.246639
108 F 2 6.450439 0.549561
109 Ca 1 9.977284 0.022716
110 Ca 1 8.958472 1.041528
111 Ca 1 9.224181 0.775819
112 Ca 1 8.947704 1.052296
113 Ca 1 9.365223 0.634777
114 Ca 1 9.247815 0.752185
115 Ca 1 9.224218 0.775782
116 Ca 1 8.947649 1.052351
117 Ca 1 8.797988 1.202012
118 Ca 1 8.824974 1.175026
119 Ca 1 8.848831 1.151169
120 Ca 1 9.133873 0.866127
121 Ca 1 9.365098 0.634902
122 Ca 1 9.247769 0.752231
123 Ca 1 8.848835 1.151165
124 Ca 1 9.133830 0.866170
125 Ca 1 9.098841 0.901159
126 Ca 1 9.591535 0.408465
127 F 2 7.521923 -0.521923
128 F 2 7.596430 -0.596430
129 F 2 7.596444 -0.596444
130 F 2 7.549967 -0.549967
131 F 2 7.590369 -0.590369
132 F 2 7.600391 -0.600391
133 F 2 7.575136 -0.575136
134 F 2 7.573286 -0.573286
135 F 2 7.479292 -0.479292
136 F 2 7.546705 -0.546705
137 F 2 7.575798 -0.575798
138 F 2 7.497736 -0.497736
139 F 2 7.590396 -0.590396
140 F 2 7.575141 -0.575141
141 F 2 7.600384 -0.600384
142 F 2 7.573301 -0.573301
143 F 2 7.593234 -0.593234
144 F 2 7.581270 -0.581270
145 F 2 7.581271 -0.581271
146 F 2 7.552620 -0.552620
147 F 2 7.549289 -0.549289
148 F 2 7.443511 -0.443511
149 F 2 7.537579 -0.537579
150 F 2 7.498311 -0.498311
151 F 2 7.479246 -0.479246
152 F 2 7.575816 -0.575816
153 F 2 7.546706 -0.546706
154 F 2 7.497727 -0.497727
155 F 2 7.549265 -0.549265
156 F 2 7.537574 -0.537574
157 F 2 7.443466 -0.443466
158 F 2 7.498300 -0.498300
159 F 2 7.501893 -0.501893
160 F 2 7.453978 -0.453978
161 F 2 7.454036 -0.454036
162 F 2 7.514786 -0.514786
163 Ca 1 9.002577 0.997423
164 Ca 1 9.002658 0.997342
165 Ca 1 8.992089 1.007911
166 Ca 1 8.839624 1.160376
167 Ca 1 9.133028 0.866972
168 Ca 1 8.765237 1.234763
169 Ca 1 8.839601 1.160399
170 Ca 1 8.991752 1.008248
171 Ca 1 8.834820 1.165180
172 Ca 1 8.834829 1.165171
173 Ca 1 8.979828 1.020172
174 Ca 1 8.842706 1.157294
175 Ca 1 8.765274 1.234726
176 Ca 1 9.133087 0.866913
177 Ca 1 8.842627 1.157373
178 Ca 1 8.979783 1.020217
179 Ca 1 9.055465 0.944535
180 Ca 1 9.055485 0.944515
181 F 2 7.372232 -0.372232
182 F 2 7.517504 -0.517504
183 F 2 7.517552 -0.517552
184 F 2 7.609148 -0.609148
185 F 2 7.545451 -0.545451
186 F 2 7.544187 -0.544187
187 F 2 7.591573 -0.591573
188 F 2 7.599720 -0.599720
189 F 2 7.504253 -0.504253
190 F 2 7.496613 -0.496613
191 F 2 7.559761 -0.559761
192 F 2 7.489871 -0.489871
193 F 2 7.545371 -0.545371
194 F 2 7.591533 -0.591533
195 F 2 7.543946 -0.543946
196 F 2 7.599700 -0.599700
197 F 2 7.563174 -0.563174
198 F 2 7.588729 -0.588729
199 F 2 7.588739 -0.588739
200 F 2 7.580929 -0.580929
201 F 2 7.571011 -0.571011
202 F 2 7.503196 -0.503196
203 F 2 7.514139 -0.514139
204 F 2 7.521077 -0.521077
205 F 2 7.504199 -0.504199
206 F 2 7.559798 -0.559798
207 F 2 7.496568 -0.496568
208 F 2 7.489844 -0.489844
209 F 2 7.571035 -0.571035
210 F 2 7.514145 -0.514145
211 F 2 7.503179 -0.503179
212 F 2 7.521101 -0.521101
213 F 2 7.510270 -0.510270
214 F 2 7.522780 -0.522780
215 F 2 7.522889 -0.522889
216 F 2 7.479433 -0.479433
217 Ca 1 9.018510 0.981490
218 Ca 1 8.790070 1.209930
219 Ca 1 9.049926 0.950074
220 Ca 1 8.823198 1.176802
221 Ca 1 9.013469 0.986531
222 Ca 1 8.955037 1.044963
223 Ca 1 9.050075 0.949925
224 Ca 1 8.823621 1.176379
225 Ca 1 8.789008 1.210992
226 Ca 1 8.829123 1.170877
227 Ca 1 8.857123 1.142877
228 Ca 1 8.931694 1.068306
229 Ca 1 9.013702 0.986298
230 Ca 1 8.955030 1.044970
231 Ca 1 8.857099 1.142901
232 Ca 1 8.931784 1.068216
233 Ca 1 8.829029 1.170971
234 Ca 1 9.098462 0.901538
235 F 2 7.095034 -0.095034
236 F 2 7.520253 -0.520253
237 F 2 7.520378 -0.520378
238 F 2 7.596049 -0.596049
239 F 2 7.474553 -0.474553
240 F 2 7.483959 -0.483959
241 F 2 7.621902 -0.621902
242 F 2 7.605780 -0.605780
243 F 2 7.526709 -0.526709
244 F 2 7.427228 -0.427228
245 F 2 7.582823 -0.582823
246 F 2 7.530304 -0.530304
247 F 2 7.474543 -0.474543
248 F 2 7.621895 -0.621895
249 F 2 7.483803 -0.483803
250 F 2 7.605840 -0.605840
251 F 2 7.601051 -0.601051
252 F 2 7.594423 -0.594423
253 F 2 7.594422 -0.594422
254 F 2 7.603016 -0.603016
255 F 2 7.546306 -0.546306
256 F 2 7.541268 -0.541268
257 F 2 7.574444 -0.574444
258 F 2 7.528872 -0.528872
259 F 2 7.526647 -0.526647
260 F 2 7.582841 -0.582841
261 F 2 7.427245 -0.427245
262 F 2 7.530310 -0.530310
263 F 2 7.546290 -0.546290
264 F 2 7.574456 -0.574456
265 F 2 7.541185 -0.541185
266 F 2 7.528823 -0.528823
267 F 2 7.518398 -0.518398
268 F 2 7.558022 -0.558022
269 F 2 7.558023 -0.558023
270 F 2 7.551692 -0.551692
271 Ca 1 8.883982 1.116018
272 Ca 1 8.883956 1.116044
273 Ca 1 8.872151 1.127849
274 Ca 1 8.700905 1.299095
275 Ca 1 8.998449 1.001551
276 Ca 1 8.804744 1.195256
277 Ca 1 8.700981 1.299019
278 Ca 1 8.872137 1.127863
279 Ca 1 8.800388 1.199612
280 Ca 1 8.800360 1.199640
281 Ca 1 8.889893 1.110107
282 Ca 1 8.800936 1.199064
283 Ca 1 8.804981 1.195019
284 Ca 1 8.998420 1.001580
285 Ca 1 8.800959 1.199041
286 Ca 1 8.889895 1.110105
287 Ca 1 8.832493 1.167507
288 Ca 1 8.832482 1.167518
289 F 2 7.015068 -0.015068
290 F 2 7.225548 -0.225548
291 F 2 7.225497 -0.225497
292 F 2 7.378635 -0.378635
293 F 2 7.385769 -0.385769
294 F 2 7.442475 -0.442475
295 F 2 7.360292 -0.360292
296 F 2 7.389412 -0.389412
297 F 2 7.520254 -0.520254
298 F 2 7.224765 -0.224765
299 F 2 7.521935 -0.521935
300 F 2 7.340890 -0.340890
301 F 2 7.385805 -0.385805
302 F 2 7.360288 -0.360288
303 F 2 7.442662 -0.442662
304 F 2 7.389432 -0.389432
305 F 2 7.421503 -0.421503
306 F 2 7.421169 -0.421169
307 F 2 7.421179 -0.421179
308 F 2 7.497784 -0.497784
309 F 2 7.546363 -0.546363
310 F 2 7.331085 -0.331085
311 F 2 7.506377 -0.506377
312 F 2 7.354038 -0.354038
313 F 2 7.520208 -0.520208
314 F 2 7.521942 -0.521942
315 F 2 7.224846 -0.224846
316 F 2 7.340905 -0.340905
317 F 2 7.546364 -0.546364
318 F 2 7.506388 -0.506388
319 F 2 7.331061 -0.331061
320 F 2 7.354081 -0.354081
321 F 2 7.545105 -0.545105
322 F 2 7.368931 -0.368931
323 F 2 7.368993 -0.368993
324 F 2 7.292929 -0.292929
# Total charge 2592.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.322 -1.322
2 Ca 1 10.000 10.824 -0.824
3 Ca 1 10.000 10.681 -0.681
4 Ca 1 10.000 10.553 -0.553
5 Ca 1 10.000 10.474 -0.474
6 Ca 1 10.000 10.541 -0.541
7 Ca 1 10.000 10.681 -0.681
8 Ca 1 10.000 10.553 -0.553
9 Ca 1 10.000 10.313 -0.313
10 Ca 1 10.000 10.320 -0.320
11 Ca 1 10.000 10.338 -0.338
12 Ca 1 10.000 10.535 -0.535
13 Ca 1 10.000 10.474 -0.474
14 Ca 1 10.000 10.541 -0.541
15 Ca 1 10.000 10.338 -0.338
16 Ca 1 10.000 10.535 -0.535
17 Ca 1 10.000 10.291 -0.291
18 Ca 1 10.000 10.988 -0.988
19 F 2 7.000 6.179 0.821
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.374 0.626
25 F 2 7.000 6.645 0.355
26 F 2 7.000 6.646 0.354
27 F 2 7.000 6.310 0.690
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.577 0.423
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.645 0.355
33 F 2 7.000 6.374 0.626
34 F 2 7.000 6.646 0.354
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.645 0.355
39 F 2 7.000 6.576 0.424
40 F 2 7.000 6.259 0.741
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.261 0.739
43 F 2 7.000 6.310 0.690
44 F 2 7.000 6.577 0.423
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.576 0.424
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.259 0.741
50 F 2 7.000 6.261 0.739
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.855 -1.855
56 Ca 1 10.000 11.855 -1.855
57 Ca 1 10.000 11.288 -1.288
58 Ca 1 10.000 11.161 -1.161
59 Ca 1 10.000 11.984 -1.984
60 Ca 1 10.000 11.091 -1.091
61 Ca 1 10.000 11.161 -1.161
62 Ca 1 10.000 11.288 -1.288
63 Ca 1 10.000 10.712 -0.712
64 Ca 1 10.000 10.712 -0.712
65 Ca 1 10.000 11.084 -1.084
66 Ca 1 10.000 10.654 -0.654
67 Ca 1 10.000 11.091 -1.091
68 Ca 1 10.000 11.984 -1.984
69 Ca 1 10.000 10.654 -0.654
70 Ca 1 10.000 11.084 -1.084
71 Ca 1 10.000 10.931 -0.931
72 Ca 1 10.000 10.931 -0.931
73 F 2 7.000 6.311 0.689
74 F 2 7.000 6.505 0.495
75 F 2 7.000 6.505 0.495
76 F 2 7.000 6.690 0.310
77 F 2 7.000 6.504 0.496
78 F 2 7.000 6.483 0.517
79 F 2 7.000 6.697 0.303
80 F 2 7.000 6.640 0.360
81 F 2 7.000 6.364 0.636
82 F 2 7.000 6.199 0.801
83 F 2 7.000 6.538 0.462
84 F 2 7.000 6.348 0.652
85 F 2 7.000 6.504 0.496
86 F 2 7.000 6.697 0.303
87 F 2 7.000 6.483 0.517
88 F 2 7.000 6.640 0.360
89 F 2 7.000 6.604 0.396
90 F 2 7.000 6.595 0.405
91 F 2 7.000 6.595 0.405
92 F 2 7.000 6.599 0.401
93 F 2 7.000 6.521 0.479
94 F 2 7.000 6.355 0.645
95 F 2 7.000 6.502 0.498
96 F 2 7.000 6.337 0.663
97 F 2 7.000 6.364 0.636
98 F 2 7.000 6.538 0.462
99 F 2 7.000 6.199 0.801
100 F 2 7.000 6.348 0.652
101 F 2 7.000 6.521 0.479
102 F 2 7.000 6.502 0.498
103 F 2 7.000 6.355 0.645
104 F 2 7.000 6.337 0.663
105 F 2 7.000 6.479 0.521
106 F 2 7.000 6.274 0.726
107 F 2 7.000 6.274 0.726
108 F 2 7.000 6.091 0.909
109 Ca 1 10.000 10.817 -0.817
110 Ca 1 10.000 10.919 -0.919
111 Ca 1 10.000 10.896 -0.896
112 Ca 1 10.000 11.041 -1.041
113 Ca 1 10.000 10.819 -0.819
114 Ca 1 10.000 11.136 -1.136
115 Ca 1 10.000 10.896 -0.896
116 Ca 1 10.000 11.041 -1.041
117 Ca 1 10.000 10.840 -0.840
118 Ca 1 10.000 10.894 -0.894
119 Ca 1 10.000 10.831 -0.831
120 Ca 1 10.000 10.870 -0.870
121 Ca 1 10.000 10.819 -0.819
122 Ca 1 10.000 11.136 -1.136
123 Ca 1 10.000 10.831 -0.831
124 Ca 1 10.000 10.870 -0.870
125 Ca 1 10.000 10.738 -0.738
126 Ca 1 10.000 10.619 -0.619
127 F 2 7.000 6.618 0.382
128 F 2 7.000 6.845 0.155
129 F 2 7.000 6.845 0.155
130 F 2 7.000 6.564 0.436
131 F 2 7.000 6.901 0.099
132 F 2 7.000 6.888 0.112
133 F 2 7.000 6.553 0.447
134 F 2 7.000 6.512 0.488
135 F 2 7.000 6.595 0.405
136 F 2 7.000 6.920 0.080
137 F 2 7.000 6.476 0.524
138 F 2 7.000 6.514 0.486
139 F 2 7.000 6.901 0.099
140 F 2 7.000 6.553 0.447
141 F 2 7.000 6.888 0.112
142 F 2 7.000 6.512 0.488
143 F 2 7.000 6.591 0.409
144 F 2 7.000 6.591 0.409
145 F 2 7.000 6.591 0.409
146 F 2 7.000 6.585 0.415
147 F 2 7.000 6.549 0.451
148 F 2 7.000 6.484 0.516
149 F 2 7.000 6.460 0.540
150 F 2 7.000 6.635 0.365
151 F 2 7.000 6.595 0.405
152 F 2 7.000 6.476 0.524
153 F 2 7.000 6.920 0.080
154 F 2 7.000 6.514 0.486
155 F 2 7.000 6.549 0.451
156 F 2 7.000 6.460 0.540
157 F 2 7.000 6.484 0.516
158 F 2 7.000 6.635 0.365
159 F 2 7.000 6.504 0.496
160 F 2 7.000 6.398 0.602
161 F 2 7.000 6.398 0.602
162 F 2 7.000 6.447 0.553
163 Ca 1 10.000 11.030 -1.030
164 Ca 1 10.000 11.030 -1.030
165 Ca 1 10.000 10.894 -0.894
166 Ca 1 10.000 10.697 -0.697
167 Ca 1 10.000 10.894 -0.894
168 Ca 1 10.000 10.745 -0.745
169 Ca 1 10.000 10.697 -0.697
170 Ca 1 10.000 10.894 -0.894
171 Ca 1 10.000 10.892 -0.892
172 Ca 1 10.000 10.892 -0.892
173 Ca 1 10.000 10.911 -0.911
174 Ca 1 10.000 10.916 -0.916
175 Ca 1 10.000 10.745 -0.745
176 Ca 1 10.000 10.894 -0.894
177 Ca 1 10.000 10.916 -0.916
178 Ca 1 10.000 10.911 -0.911
179 Ca 1 10.000 10.809 -0.809
180 Ca 1 10.000 10.809 -0.809
181 F 2 7.000 6.495 0.505
182 F 2 7.000 6.728 0.272
183 F 2 7.000 6.728 0.272
184 F 2 7.000 6.622 0.378
185 F 2 7.000 6.593 0.407
186 F 2 7.000 6.736 0.264
187 F 2 7.000 6.541 0.459
188 F 2 7.000 6.555 0.445
189 F 2 7.000 6.542 0.458
190 F 2 7.000 6.625 0.375
191 F 2 7.000 6.554 0.446
192 F 2 7.000 6.502 0.498
193 F 2 7.000 6.593 0.407
194 F 2 7.000 6.541 0.459
195 F 2 7.000 6.736 0.264
196 F 2 7.000 6.555 0.445
197 F 2 7.000 6.555 0.445
198 F 2 7.000 6.548 0.452
199 F 2 7.000 6.548 0.452
200 F 2 7.000 6.596 0.404
201 F 2 7.000 6.672 0.328
202 F 2 7.000 6.578 0.422
203 F 2 7.000 6.586 0.414
204 F 2 7.000 6.506 0.494
205 F 2 7.000 6.542 0.458
206 F 2 7.000 6.554 0.446
207 F 2 7.000 6.625 0.375
208 F 2 7.000 6.502 0.498
209 F 2 7.000 6.672 0.328
210 F 2 7.000 6.586 0.414
211 F 2 7.000 6.578 0.422
212 F 2 7.000 6.506 0.494
213 F 2 7.000 6.514 0.486
214 F 2 7.000 6.465 0.535
215 F 2 7.000 6.465 0.535
216 F 2 7.000 6.491 0.509
217 Ca 1 10.000 10.939 -0.939
218 Ca 1 10.000 10.879 -0.879
219 Ca 1 10.000 10.863 -0.863
220 Ca 1 10.000 10.749 -0.749
221 Ca 1 10.000 10.904 -0.904
222 Ca 1 10.000 10.902 -0.902
223 Ca 1 10.000 10.863 -0.863
224 Ca 1 10.000 10.749 -0.749
225 Ca 1 10.000 10.797 -0.797
226 Ca 1 10.000 10.867 -0.867
227 Ca 1 10.000 10.926 -0.926
228 Ca 1 10.000 10.777 -0.777
229 Ca 1 10.000 10.905 -0.905
230 Ca 1 10.000 10.902 -0.902
231 Ca 1 10.000 10.926 -0.926
232 Ca 1 10.000 10.777 -0.777
233 Ca 1 10.000 10.902 -0.902
234 Ca 1 10.000 10.831 -0.831
235 F 2 7.000 6.701 0.299
236 F 2 7.000 6.645 0.355
237 F 2 7.000 6.645 0.355
238 F 2 7.000 6.535 0.465
239 F 2 7.000 6.636 0.364
240 F 2 7.000 6.652 0.348
241 F 2 7.000 6.614 0.386
242 F 2 7.000 6.530 0.470
243 F 2 7.000 6.658 0.342
244 F 2 7.000 6.589 0.411
245 F 2 7.000 6.625 0.375
246 F 2 7.000 6.521 0.479
247 F 2 7.000 6.636 0.364
248 F 2 7.000 6.614 0.386
249 F 2 7.000 6.652 0.348
250 F 2 7.000 6.530 0.470
251 F 2 7.000 6.602 0.398
252 F 2 7.000 6.588 0.412
253 F 2 7.000 6.588 0.412
254 F 2 7.000 6.556 0.444
255 F 2 7.000 6.594 0.406
256 F 2 7.000 6.490 0.510
257 F 2 7.000 6.604 0.396
258 F 2 7.000 6.563 0.437
259 F 2 7.000 6.658 0.342
260 F 2 7.000 6.625 0.375
261 F 2 7.000 6.589 0.411
262 F 2 7.000 6.521 0.479
263 F 2 7.000 6.593 0.407
264 F 2 7.000 6.604 0.396
265 F 2 7.000 6.490 0.510
266 F 2 7.000 6.563 0.437
267 F 2 7.000 6.697 0.303
268 F 2 7.000 6.569 0.431
269 F 2 7.000 6.569 0.431
270 F 2 7.000 6.496 0.504
271 Ca 1 10.000 11.059 -1.059
272 Ca 1 10.000 11.059 -1.059
273 Ca 1 10.000 10.971 -0.971
274 Ca 1 10.000 10.789 -0.789
275 Ca 1 10.000 10.911 -0.911
276 Ca 1 10.000 10.868 -0.868
277 Ca 1 10.000 10.790 -0.790
278 Ca 1 10.000 10.971 -0.971
279 Ca 1 10.000 11.015 -1.015
280 Ca 1 10.000 11.014 -1.014
281 Ca 1 10.000 10.884 -0.884
282 Ca 1 10.000 10.893 -0.893
283 Ca 1 10.000 10.867 -0.867
284 Ca 1 10.000 10.911 -0.911
285 Ca 1 10.000 10.893 -0.893
286 Ca 1 10.000 10.884 -0.884
287 Ca 1 10.000 10.564 -0.564
288 Ca 1 10.000 10.564 -0.564
289 F 2 7.000 6.892 0.108
290 F 2 7.000 6.683 0.317
291 F 2 7.000 6.683 0.317
292 F 2 7.000 6.817 0.183
293 F 2 7.000 6.729 0.271
294 F 2 7.000 6.719 0.281
295 F 2 7.000 6.709 0.291
296 F 2 7.000 6.723 0.277
297 F 2 7.000 6.581 0.419
298 F 2 7.000 6.806 0.194
299 F 2 7.000 6.674 0.326
300 F 2 7.000 6.725 0.275
301 F 2 7.000 6.729 0.271
302 F 2 7.000 6.709 0.291
303 F 2 7.000 6.719 0.281
304 F 2 7.000 6.723 0.277
305 F 2 7.000 6.715 0.285
306 F 2 7.000 6.707 0.293
307 F 2 7.000 6.707 0.293
308 F 2 7.000 6.740 0.260
309 F 2 7.000 6.658 0.342
310 F 2 7.000 6.765 0.235
311 F 2 7.000 6.676 0.324
312 F 2 7.000 6.772 0.228
313 F 2 7.000 6.581 0.419
314 F 2 7.000 6.674 0.326
315 F 2 7.000 6.807 0.193
316 F 2 7.000 6.725 0.275
317 F 2 7.000 6.658 0.342
318 F 2 7.000 6.676 0.324
319 F 2 7.000 6.765 0.235
320 F 2 7.000 6.772 0.228
321 F 2 7.000 6.488 0.512
322 F 2 7.000 6.787 0.213
323 F 2 7.000 6.787 0.213
324 F 2 7.000 6.680 0.320
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9161.084066975465248
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -9161.0840669755
Real energy change = -0.4643796812
Predicted change in energy = -0.5027700771
Scaling factor = 0.3545176473
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 74405.055
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.0953576554
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.0755433405
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0134772158
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Step is scaled; Scaling factor = 0.30412
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 234.2 1.21561020 -9162.4139383399 -9.16E+03
2 Broy./Diag. 0.10E+00 235.7 0.91696625 -9164.2372183599 -1.82E+00
3 Broy./Diag. 0.10E+00 337.6 1.26531142 -9168.9741580414 -4.74E+00
4 Broy./Diag. 0.10E+00 312.7 1.23047886 -9181.1430925818 -1.22E+01
5 Broy./Diag. 0.10E+00 303.0 1.04140270 -9165.8893175265 1.53E+01
6 Broy./Diag. 0.10E+00 251.2 0.54701325 -9180.8293922809 -1.49E+01
7 Broy./Diag. 0.10E+00 259.1 0.45196300 -9172.3170046940 8.51E+00
8 Broy./Diag. 0.10E+00 266.3 0.64244848 -9165.2127674390 7.10E+00
9 Broy./Diag. 0.10E+00 264.7 0.29119246 -9166.5021202969 -1.29E+00
10 Broy./Diag. 0.10E+00 233.5 0.20022582 -9170.6851347870 -4.18E+00
11 Broy./Diag. 0.10E+00 237.0 0.14778634 -9167.7085464355 2.98E+00
12 Broy./Diag. 0.10E+00 325.1 0.09005269 -9166.8748336230 8.34E-01
13 Broy./Diag. 0.10E+00 377.0 0.08687727 -9165.4684639754 1.41E+00
14 Broy./Diag. 0.10E+00 270.1 0.04689600 -9163.6703272882 1.80E+00
15 Broy./Diag. 0.10E+00 252.1 0.06439246 -9162.6935482960 9.77E-01
16 Broy./Diag. 0.10E+00 222.6 0.05473406 -9162.8481408342 -1.55E-01
17 Broy./Diag. 0.10E+00 216.4 0.16579714 -9162.3179841294 5.30E-01
18 Broy./Diag. 0.10E+00 316.0 0.20947999 -9161.1162922592 1.20E+00
19 Broy./Diag. 0.10E+00 217.8 0.05887373 -9162.3150419005 -1.20E+00
20 Broy./Diag. 0.10E+00 217.5 0.01895809 -9162.4437579376 -1.29E-01
21 Broy./Diag. 0.10E+00 218.5 0.00954474 -9162.2239109137 2.20E-01
22 Broy./Diag. 0.10E+00 473.4 0.02806623 -9162.3538850213 -1.30E-01
23 Broy./Diag. 0.10E+00 342.1 0.02500728 -9162.3316588000 2.22E-02
24 Broy./Diag. 0.10E+00 591.0 0.01785329 -9162.3110333521 2.06E-02
25 Broy./Diag. 0.10E+00 590.3 0.01770968 -9162.3226368461 -1.16E-02
26 Broy./Diag. 0.10E+00 275.8 0.00867839 -9162.2134362472 1.09E-01
27 Broy./Diag. 0.10E+00 570.7 0.01370654 -9161.9969067691 2.17E-01
28 Broy./Diag. 0.10E+00 583.3 0.04622220 -9161.9276260206 6.93E-02
29 Broy./Diag. 0.10E+00 390.6 0.04244213 -9161.7497706055 1.78E-01
30 Broy./Diag. 0.10E+00 216.0 0.01700507 -9161.7836782780 -3.39E-02
31 Broy./Diag. 0.10E+00 215.8 0.00645929 -9161.6771755884 1.07E-01
32 Broy./Diag. 0.10E+00 215.6 0.00588254 -9161.6676780364 9.50E-03
33 Broy./Diag. 0.10E+00 215.5 0.00878355 -9161.7454952206 -7.78E-02
34 Broy./Diag. 0.10E+00 215.4 0.00935740 -9161.6643133360 8.12E-02
35 Broy./Diag. 0.10E+00 215.3 0.00552716 -9161.6286499524 3.57E-02
36 Broy./Diag. 0.10E+00 215.5 0.00565441 -9161.6552006690 -2.66E-02
37 Broy./Diag. 0.10E+00 215.6 0.00397698 -9161.6918323236 -3.66E-02
38 Broy./Diag. 0.10E+00 215.5 0.00557836 -9161.7374478426 -4.56E-02
39 Broy./Diag. 0.10E+00 215.6 0.01365830 -9161.6829273116 5.45E-02
40 Broy./Diag. 0.10E+00 215.5 0.01899207 -9161.7139259279 -3.10E-02
41 Broy./Diag. 0.10E+00 215.4 0.00638833 -9161.7045132651 9.41E-03
42 Broy./Diag. 0.10E+00 215.6 0.00462345 -9161.6702431094 3.43E-02
43 Broy./Diag. 0.10E+00 215.5 0.00470786 -9161.6168111825 5.34E-02
44 Broy./Diag. 0.10E+00 215.3 0.00288547 -9161.6403020462 -2.35E-02
45 Broy./Diag. 0.10E+00 215.5 0.00244227 -9161.5954228798 4.49E-02
46 Broy./Diag. 0.10E+00 215.5 0.00328242 -9161.5692233448 2.62E-02
47 Broy./Diag. 0.10E+00 215.4 0.00434941 -9161.5543390970 1.49E-02
48 Broy./Diag. 0.10E+00 215.6 0.00234561 -9161.5270681058 2.73E-02
49 Broy./Diag. 0.10E+00 215.5 0.00305068 -9161.5267405662 3.28E-04
50 Broy./Diag. 0.10E+00 215.6 0.00465559 -9161.5177220870 9.02E-03
51 Broy./Diag. 0.10E+00 215.4 0.00553629 -9161.5109914718 6.73E-03
52 Broy./Diag. 0.10E+00 215.4 0.00275902 -9161.5246086645 -1.36E-02
53 Broy./Diag. 0.10E+00 215.5 0.00234090 -9161.5584452892 -3.38E-02
54 Broy./Diag. 0.10E+00 215.5 0.00242040 -9161.5165577858 4.19E-02
55 Broy./Diag. 0.10E+00 215.4 0.00170906 -9161.5413799877 -2.48E-02
56 Broy./Diag. 0.10E+00 215.5 0.00182833 -9161.5420504875 -6.70E-04
57 Broy./Diag. 0.10E+00 215.4 0.00222685 -9161.5375138849 4.54E-03
58 Broy./Diag. 0.10E+00 215.4 0.00309124 -9161.5405351140 -3.02E-03
59 Broy./Diag. 0.10E+00 215.3 0.00246033 -9161.5380136041 2.52E-03
60 Broy./Diag. 0.10E+00 215.4 0.00183476 -9161.5305240987 7.49E-03
61 Broy./Diag. 0.10E+00 215.8 0.00132219 -9161.5308053436 -2.81E-04
62 Broy./Diag. 0.10E+00 215.5 0.00109947 -9161.5204336473 1.04E-02
63 Broy./Diag. 0.10E+00 215.4 0.00091587 -9161.5104732298 9.96E-03
64 Broy./Diag. 0.10E+00 224.2 0.00085848 -9161.5196688012 -9.20E-03
65 Broy./Diag. 0.10E+00 355.3 0.00108406 -9161.5036591672 1.60E-02
66 Broy./Diag. 0.10E+00 355.6 0.00156808 -9161.5065579734 -2.90E-03
67 Broy./Diag. 0.10E+00 355.7 0.00139105 -9161.5089877535 -2.43E-03
68 Broy./Diag. 0.10E+00 353.2 0.00076556 -9161.5074430920 1.54E-03
69 Broy./Diag. 0.10E+00 353.8 0.00131958 -9161.5040238486 3.42E-03
70 Broy./Diag. 0.10E+00 353.4 0.00131385 -9161.5110705987 -7.05E-03
71 Broy./Diag. 0.10E+00 353.8 0.00127789 -9161.5116659362 -5.95E-04
72 Broy./Diag. 0.10E+00 350.3 0.00063582 -9161.5107802635 8.86E-04
73 Broy./Diag. 0.10E+00 354.2 0.00036490 -9161.5173484239 -6.57E-03
74 Broy./Diag. 0.10E+00 352.5 0.00039202 -9161.5151961864 2.15E-03
75 Broy./Diag. 0.10E+00 354.2 0.00046747 -9161.5224067082 -7.21E-03
76 Broy./Diag. 0.10E+00 353.4 0.00118983 -9161.5224070620 -3.54E-07
77 Broy./Diag. 0.10E+00 353.5 0.00091743 -9161.5182714291 4.14E-03
78 Broy./Diag. 0.10E+00 356.0 0.00039242 -9161.5198820378 -1.61E-03
79 Broy./Diag. 0.10E+00 355.7 0.00066953 -9161.5237313053 -3.85E-03
80 Broy./Diag. 0.10E+00 350.6 0.00074334 -9161.5182242964 5.51E-03
81 Broy./Diag. 0.10E+00 356.1 0.00077712 -9161.5180586573 1.66E-04
82 Broy./Diag. 0.10E+00 356.6 0.00047903 -9161.5192701009 -1.21E-03
83 Broy./Diag. 0.10E+00 357.3 0.00024970 -9161.5163660522 2.90E-03
84 Broy./Diag. 0.10E+00 363.9 0.00038219 -9161.5173917181 -1.03E-03
85 Broy./Diag. 0.10E+00 359.0 0.00029805 -9161.5152250617 2.17E-03
86 Broy./Diag. 0.10E+00 358.2 0.00072628 -9161.5143398711 8.85E-04
87 Broy./Diag. 0.10E+00 360.6 0.00059185 -9161.5180334018 -3.69E-03
88 Broy./Diag. 0.10E+00 360.2 0.00030515 -9161.5170555825 9.78E-04
89 Broy./Diag. 0.10E+00 352.4 0.00019638 -9161.5150697822 1.99E-03
90 Broy./Diag. 0.10E+00 351.3 0.00020276 -9161.5178966539 -2.83E-03
91 Broy./Diag. 0.10E+00 360.8 0.00037393 -9161.5197310175 -1.83E-03
92 Broy./Diag. 0.10E+00 357.1 0.00036437 -9161.5188499971 8.81E-04
93 Broy./Diag. 0.10E+00 355.6 0.00016155 -9161.5184803987 3.70E-04
94 Broy./Diag. 0.10E+00 350.8 0.00011643 -9161.5198431847 -1.36E-03
95 Broy./Diag. 0.10E+00 356.9 0.00008332 -9161.5192792634 5.64E-04
96 Broy./Diag. 0.10E+00 356.9 0.00025866 -9161.5195208635 -2.42E-04
97 Broy./Diag. 0.10E+00 354.0 0.00028923 -9161.5180613396 1.46E-03
98 Broy./Diag. 0.10E+00 353.6 0.00015677 -9161.5181426248 -8.13E-05
99 Broy./Diag. 0.10E+00 352.3 0.00006291 -9161.5184355087 -2.93E-04
100 Broy./Diag. 0.10E+00 351.1 0.00008791 -9161.5177212685 7.14E-04
101 Broy./Diag. 0.10E+00 358.5 0.00011497 -9161.5163908467 1.33E-03
102 Broy./Diag. 0.10E+00 358.8 0.00020268 -9161.5168697248 -4.79E-04
103 Broy./Diag. 0.10E+00 358.4 0.00011016 -9161.5168030693 6.67E-05
104 Broy./Diag. 0.10E+00 361.6 0.00007192 -9161.5163784710 4.25E-04
105 Broy./Diag. 0.10E+00 359.0 0.00007985 -9161.5162256455 1.53E-04
106 Broy./Diag. 0.10E+00 359.5 0.00007821 -9161.5164893964 -2.64E-04
107 Broy./Diag. 0.10E+00 363.3 0.00008413 -9161.5165210943 -3.17E-05
108 Broy./Diag. 0.10E+00 354.8 0.00015439 -9161.5167029863 -1.82E-04
109 Broy./Diag. 0.10E+00 350.7 0.00010649 -9161.5170172901 -3.14E-04
110 Broy./Diag. 0.10E+00 354.5 0.00003744 -9161.5164629530 5.54E-04
111 Broy./Diag. 0.10E+00 354.9 0.00002655 -9161.5170013749 -5.38E-04
112 Broy./Diag. 0.10E+00 352.7 0.00004337 -9161.5166727608 3.29E-04
113 Broy./Diag. 0.10E+00 353.1 0.00003170 -9161.5167165362 -4.38E-05
114 Broy./Diag. 0.10E+00 354.2 0.00001537 -9161.5167026850 1.39E-05
115 Broy./Diag. 0.10E+00 346.3 0.00001936 -9161.5165881532 1.15E-04
116 Broy./Diag. 0.10E+00 341.8 0.00002035 -9161.5164316684 1.56E-04
117 Broy./Diag. 0.10E+00 349.4 0.00001914 -9161.5163061719 1.25E-04
118 Broy./Diag. 0.10E+00 353.5 0.00002650 -9161.5162314706 7.47E-05
119 Broy./Diag. 0.10E+00 354.4 0.00004267 -9161.5161300612 1.01E-04
120 Broy./Diag. 0.10E+00 354.1 0.00003444 -9161.5162963784 -1.66E-04
121 Broy./Diag. 0.10E+00 352.3 0.00003632 -9161.5160036520 2.93E-04
122 Broy./Diag. 0.10E+00 352.6 0.00002027 -9161.5161737011 -1.70E-04
123 Broy./Diag. 0.10E+00 352.6 0.00001655 -9161.5160779291 9.58E-05
124 Broy./Diag. 0.10E+00 360.2 0.00001780 -9161.5162104422 -1.33E-04
125 Broy./Diag. 0.10E+00 356.5 0.00001350 -9161.5161027495 1.08E-04
126 Broy./Diag. 0.10E+00 363.2 0.00001040 -9161.5162912239 -1.88E-04
127 Broy./Diag. 0.10E+00 357.2 0.00001268 -9161.5162487911 4.24E-05
128 Broy./Diag. 0.10E+00 359.4 0.00000871 -9161.5162417098 7.08E-06
129 Broy./Diag. 0.10E+00 356.0 0.00001587 -9161.5163022163 -6.05E-05
130 Broy./Diag. 0.10E+00 365.5 0.00001590 -9161.5162357675 6.64E-05
131 Broy./Diag. 0.10E+00 366.3 0.00001394 -9161.5162714125 -3.56E-05
132 Broy./Diag. 0.10E+00 358.8 0.00000607 -9161.5162099007 6.15E-05
133 Broy./Diag. 0.10E+00 355.2 0.00000419 -9161.5162253480 -1.54E-05
134 Broy./Diag. 0.10E+00 354.2 0.00000473 -9161.5161672519 5.81E-05
135 Broy./Diag. 0.10E+00 358.6 0.00000327 -9161.5161729308 -5.68E-06
136 Broy./Diag. 0.10E+00 364.3 0.00000377 -9161.5161652381 7.69E-06
137 Broy./Diag. 0.10E+00 367.7 0.00000738 -9161.5161287550 3.65E-05
138 Broy./Diag. 0.10E+00 367.0 0.00000468 -9161.5161528511 -2.41E-05
139 Broy./Diag. 0.10E+00 363.8 0.00000762 -9161.5161674613 -1.46E-05
140 Broy./Diag. 0.10E+00 362.8 0.00000873 -9161.5161476788 1.98E-05
141 Broy./Diag. 0.10E+00 363.1 0.00001093 -9161.5161889862 -4.13E-05
142 Broy./Diag. 0.10E+00 363.7 0.00001002 -9161.5162586645 -6.97E-05
143 Broy./Diag. 0.10E+00 365.9 0.00000866 -9161.5162359094 2.28E-05
144 Broy./Diag. 0.10E+00 358.2 0.00000895 -9161.5163185176 -8.26E-05
145 Broy./Diag. 0.10E+00 363.0 0.00000563 -9161.5163468892 -2.84E-05
146 Broy./Diag. 0.10E+00 359.2 0.00000256 -9161.5163411065 5.78E-06
147 Broy./Diag. 0.10E+00 365.1 0.00000423 -9161.5163889373 -4.78E-05
148 Broy./Diag. 0.10E+00 360.3 0.00000335 -9161.5163566544 3.23E-05
149 Broy./Diag. 0.10E+00 365.0 0.00000362 -9161.5163718866 -1.52E-05
150 Broy./Diag. 0.10E+00 353.3 0.00000294 -9161.5163565488 1.53E-05
151 Broy./Diag. 0.10E+00 358.8 0.00000301 -9161.5163562978 2.51E-07
152 Broy./Diag. 0.10E+00 358.8 0.00000290 -9161.5163499868 6.31E-06
153 Broy./Diag. 0.10E+00 361.3 0.00000235 -9161.5163346650 1.53E-05
154 Broy./Diag. 0.10E+00 359.0 0.00000262 -9161.5163355500 -8.85E-07
155 Broy./Diag. 0.10E+00 364.7 0.00000180 -9161.5163304206 5.13E-06
156 Broy./Diag. 0.10E+00 363.6 0.00000099 -9161.5163288267 1.59E-06
*** SCF run converged in 156 steps ***
Electronic density on regular grids: -2592.0000050505 -0.0000050505
Core density on regular grids: 2591.9999999276 -0.0000000724
Total charge density on r-space grids: -0.0000051230
Total charge density g-space grids: -0.0000051230
Overlap energy of the core charge distribution: 0.02334999895406
Self energy of the core charge distribution: -21703.34124023007826
Core Hamiltonian energy: 5943.62360301546141
Hartree energy: 8206.78124569992724
Exchange-correlation energy: -1606.68756639410685
Dispersion energy: -1.90689845204262
Electronic entropic energy: -0.00882246727333
Fermi energy: -0.04315977372035
Total energy: -9161.51632882667764
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ca 1 11.227824 -1.227824
2 Ca 1 9.955730 0.044270
3 Ca 1 10.153703 -0.153703
4 Ca 1 9.664659 0.335341
5 Ca 1 9.961658 0.038342
6 Ca 1 9.825268 0.174732
7 Ca 1 10.153701 -0.153701
8 Ca 1 9.664658 0.335342
9 Ca 1 9.362696 0.637304
10 Ca 1 9.395963 0.604037
11 Ca 1 9.413273 0.586727
12 Ca 1 9.883267 0.116733
13 Ca 1 9.961669 0.038331
14 Ca 1 9.825255 0.174745
15 Ca 1 9.413276 0.586724
16 Ca 1 9.883263 0.116737
17 Ca 1 9.376126 0.623874
18 Ca 1 10.353694 -0.353694
19 F 2 6.484803 0.515197
20 F 2 6.786921 0.213079
21 F 2 6.786922 0.213078
22 F 2 7.620101 -0.620101
23 F 2 6.790598 0.209402
24 F 2 6.790134 0.209866
25 F 2 7.622807 -0.622807
26 F 2 7.623078 -0.623078
27 F 2 6.800370 0.199630
28 F 2 6.599266 0.400734
29 F 2 7.584763 -0.584763
30 F 2 6.831348 0.168652
31 F 2 6.790596 0.209404
32 F 2 7.622806 -0.622806
33 F 2 6.790130 0.209870
34 F 2 7.623077 -0.623077
35 F 2 7.625822 -0.625822
36 F 2 7.626809 -0.626809
37 F 2 7.626809 -0.626809
38 F 2 7.627494 -0.627494
39 F 2 7.594850 -0.594850
40 F 2 6.836983 0.163017
41 F 2 7.592089 -0.592089
42 F 2 6.836992 0.163008
43 F 2 6.800370 0.199630
44 F 2 7.584763 -0.584763
45 F 2 6.599269 0.400731
46 F 2 6.831352 0.168648
47 F 2 7.594852 -0.594852
48 F 2 7.592091 -0.592091
49 F 2 6.836990 0.163010
50 F 2 6.836996 0.163004
51 F 2 7.535317 -0.535317
52 F 2 6.674794 0.325206
53 F 2 6.674798 0.325202
54 F 2 6.299042 0.700958
55 Ca 1 10.918371 -0.918371
56 Ca 1 10.918396 -0.918396
57 Ca 1 10.307408 -0.307408
58 Ca 1 9.380195 0.619805
59 Ca 1 11.128825 -1.128825
60 Ca 1 9.459512 0.540488
61 Ca 1 9.380223 0.619777
62 Ca 1 10.307489 -0.307489
63 Ca 1 8.707856 1.292144
64 Ca 1 8.707864 1.292136
65 Ca 1 9.767750 0.232250
66 Ca 1 8.728672 1.271328
67 Ca 1 9.459531 0.540469
68 Ca 1 11.128795 -1.128795
69 Ca 1 8.728657 1.271343
70 Ca 1 9.767715 0.232285
71 Ca 1 9.772689 0.227311
72 Ca 1 9.772675 0.227325
73 F 2 6.443652 0.556348
74 F 2 6.780090 0.219910
75 F 2 6.780085 0.219915
76 F 2 7.631899 -0.631899
77 F 2 6.758618 0.241382
78 F 2 6.774139 0.225861
79 F 2 7.634572 -0.634572
80 F 2 7.631146 -0.631146
81 F 2 6.768591 0.231409
82 F 2 6.522105 0.477895
83 F 2 7.585118 -0.585118
84 F 2 6.836032 0.163968
85 F 2 6.758642 0.241358
86 F 2 7.634579 -0.634579
87 F 2 6.774150 0.225850
88 F 2 7.631137 -0.631137
89 F 2 7.631916 -0.631916
90 F 2 7.624427 -0.624427
91 F 2 7.624436 -0.624436
92 F 2 7.620015 -0.620015
93 F 2 7.598632 -0.598632
94 F 2 6.858739 0.141261
95 F 2 7.600632 -0.600632
96 F 2 6.836942 0.163058
97 F 2 6.768593 0.231407
98 F 2 7.585129 -0.585129
99 F 2 6.522101 0.477899
100 F 2 6.836035 0.163965
101 F 2 7.598662 -0.598662
102 F 2 7.600650 -0.600650
103 F 2 6.858750 0.141250
104 F 2 6.836952 0.163048
105 F 2 7.538030 -0.538030
106 F 2 6.755611 0.244389
107 F 2 6.755585 0.244415
108 F 2 6.431703 0.568297
109 Ca 1 9.975999 0.024001
110 Ca 1 8.944953 1.055047
111 Ca 1 9.205417 0.794583
112 Ca 1 8.922210 1.077790
113 Ca 1 9.343488 0.656512
114 Ca 1 9.211984 0.788016
115 Ca 1 9.205448 0.794552
116 Ca 1 8.921782 1.078218
117 Ca 1 8.806642 1.193358
118 Ca 1 8.831920 1.168080
119 Ca 1 8.853937 1.146063
120 Ca 1 9.104931 0.895069
121 Ca 1 9.343299 0.656701
122 Ca 1 9.211872 0.788128
123 Ca 1 8.853918 1.146082
124 Ca 1 9.104853 0.895147
125 Ca 1 9.102637 0.897363
126 Ca 1 9.528417 0.471583
127 F 2 7.523399 -0.523399
128 F 2 7.607059 -0.607059
129 F 2 7.607077 -0.607077
130 F 2 7.554375 -0.554375
131 F 2 7.599962 -0.599962
132 F 2 7.622680 -0.622680
133 F 2 7.575519 -0.575519
134 F 2 7.572631 -0.572631
135 F 2 7.451511 -0.451511
136 F 2 7.549943 -0.549943
137 F 2 7.573709 -0.573709
138 F 2 7.502902 -0.502902
139 F 2 7.600082 -0.600082
140 F 2 7.575498 -0.575498
141 F 2 7.622700 -0.622700
142 F 2 7.572658 -0.572658
143 F 2 7.591952 -0.591952
144 F 2 7.581381 -0.581381
145 F 2 7.581386 -0.581386
146 F 2 7.540504 -0.540504
147 F 2 7.545907 -0.545907
148 F 2 7.471221 -0.471221
149 F 2 7.543502 -0.543502
150 F 2 7.504853 -0.504853
151 F 2 7.451427 -0.451427
152 F 2 7.573738 -0.573738
153 F 2 7.549959 -0.549959
154 F 2 7.502866 -0.502866
155 F 2 7.545904 -0.545904
156 F 2 7.543485 -0.543485
157 F 2 7.471148 -0.471148
158 F 2 7.504744 -0.504744
159 F 2 7.521720 -0.521720
160 F 2 7.456294 -0.456294
161 F 2 7.456431 -0.456431
162 F 2 7.525982 -0.525982
163 Ca 1 8.981698 1.018302
164 Ca 1 8.981735 1.018265
165 Ca 1 8.934443 1.065557
166 Ca 1 8.835420 1.164580
167 Ca 1 9.128631 0.871369
168 Ca 1 8.756013 1.243987
169 Ca 1 8.835724 1.164276
170 Ca 1 8.933738 1.066262
171 Ca 1 8.823356 1.176644
172 Ca 1 8.823407 1.176593
173 Ca 1 8.978214 1.021786
174 Ca 1 8.864970 1.135030
175 Ca 1 8.755926 1.244074
176 Ca 1 9.128892 0.871108
177 Ca 1 8.865011 1.134989
178 Ca 1 8.978300 1.021700
179 Ca 1 9.035403 0.964597
180 Ca 1 9.035210 0.964790
181 F 2 7.411603 -0.411603
182 F 2 7.514527 -0.514527
183 F 2 7.514352 -0.514352
184 F 2 7.603737 -0.603737
185 F 2 7.567796 -0.567796
186 F 2 7.551549 -0.551549
187 F 2 7.590220 -0.590220
188 F 2 7.595965 -0.595965
189 F 2 7.522482 -0.522482
190 F 2 7.502694 -0.502694
191 F 2 7.559253 -0.559253
192 F 2 7.502563 -0.502563
193 F 2 7.567856 -0.567856
194 F 2 7.590129 -0.590129
195 F 2 7.551759 -0.551759
196 F 2 7.595949 -0.595949
197 F 2 7.566038 -0.566038
198 F 2 7.588135 -0.588135
199 F 2 7.588121 -0.588121
200 F 2 7.571632 -0.571632
201 F 2 7.556133 -0.556133
202 F 2 7.529644 -0.529644
203 F 2 7.512305 -0.512305
204 F 2 7.538621 -0.538621
205 F 2 7.522366 -0.522366
206 F 2 7.559230 -0.559230
207 F 2 7.502657 -0.502657
208 F 2 7.502518 -0.502518
209 F 2 7.556145 -0.556145
210 F 2 7.512351 -0.512351
211 F 2 7.529604 -0.529604
212 F 2 7.538541 -0.538541
213 F 2 7.496153 -0.496153
214 F 2 7.521805 -0.521805
215 F 2 7.521950 -0.521950
216 F 2 7.501430 -0.501430
217 Ca 1 8.974330 1.025670
218 Ca 1 8.814111 1.185889
219 Ca 1 9.045052 0.954948
220 Ca 1 8.865326 1.134674
221 Ca 1 8.973711 1.026289
222 Ca 1 8.926254 1.073746
223 Ca 1 9.045218 0.954782
224 Ca 1 8.864719 1.135281
225 Ca 1 8.792635 1.207365
226 Ca 1 8.828369 1.171631
227 Ca 1 8.850118 1.149882
228 Ca 1 8.924228 1.075772
229 Ca 1 8.974270 1.025730
230 Ca 1 8.926174 1.073826
231 Ca 1 8.850168 1.149832
232 Ca 1 8.924163 1.075837
233 Ca 1 8.848469 1.151531
234 Ca 1 9.084213 0.915787
235 F 2 7.125407 -0.125407
236 F 2 7.484377 -0.484377
237 F 2 7.484031 -0.484031
238 F 2 7.601603 -0.601603
239 F 2 7.495439 -0.495439
240 F 2 7.515724 -0.515724
241 F 2 7.615667 -0.615667
242 F 2 7.603808 -0.603808
243 F 2 7.524364 -0.524364
244 F 2 7.441636 -0.441636
245 F 2 7.580646 -0.580646
246 F 2 7.549723 -0.549723
247 F 2 7.495641 -0.495641
248 F 2 7.615618 -0.615618
249 F 2 7.516376 -0.516376
250 F 2 7.603837 -0.603837
251 F 2 7.599147 -0.599147
252 F 2 7.592075 -0.592075
253 F 2 7.592064 -0.592064
254 F 2 7.600328 -0.600328
255 F 2 7.546306 -0.546306
256 F 2 7.554085 -0.554085
257 F 2 7.569427 -0.569427
258 F 2 7.539562 -0.539562
259 F 2 7.524142 -0.524142
260 F 2 7.580665 -0.580665
261 F 2 7.441574 -0.441574
262 F 2 7.549727 -0.549727
263 F 2 7.546299 -0.546299
264 F 2 7.569442 -0.569442
265 F 2 7.553977 -0.553977
266 F 2 7.539674 -0.539674
267 F 2 7.504513 -0.504513
268 F 2 7.557776 -0.557776
269 F 2 7.557803 -0.557803
270 F 2 7.561038 -0.561038
271 Ca 1 8.861640 1.138360
272 Ca 1 8.861632 1.138368
273 Ca 1 8.852117 1.147883
274 Ca 1 8.710885 1.289115
275 Ca 1 8.975824 1.024176
276 Ca 1 8.807602 1.192398
277 Ca 1 8.710874 1.289126
278 Ca 1 8.852066 1.147934
279 Ca 1 8.813833 1.186167
280 Ca 1 8.813851 1.186149
281 Ca 1 8.862431 1.137569
282 Ca 1 8.795867 1.204133
283 Ca 1 8.807556 1.192444
284 Ca 1 8.975700 1.024300
285 Ca 1 8.795856 1.204144
286 Ca 1 8.862458 1.137542
287 Ca 1 8.843418 1.156582
288 Ca 1 8.843429 1.156571
289 F 2 7.063440 -0.063440
290 F 2 7.232254 -0.232254
291 F 2 7.232255 -0.232255
292 F 2 7.360105 -0.360105
293 F 2 7.411461 -0.411461
294 F 2 7.463719 -0.463719
295 F 2 7.351424 -0.351424
296 F 2 7.384918 -0.384918
297 F 2 7.541031 -0.541031
298 F 2 7.249166 -0.249166
299 F 2 7.530067 -0.530067
300 F 2 7.336029 -0.336029
301 F 2 7.411501 -0.411501
302 F 2 7.351431 -0.351431
303 F 2 7.463639 -0.463639
304 F 2 7.384923 -0.384923
305 F 2 7.416660 -0.416660
306 F 2 7.418605 -0.418605
307 F 2 7.418603 -0.418603
308 F 2 7.493640 -0.493640
309 F 2 7.551632 -0.551632
310 F 2 7.344983 -0.344983
311 F 2 7.500792 -0.500792
312 F 2 7.375495 -0.375495
313 F 2 7.541014 -0.541014
314 F 2 7.530067 -0.530067
315 F 2 7.249214 -0.249214
316 F 2 7.335983 -0.335983
317 F 2 7.551647 -0.551647
318 F 2 7.500764 -0.500764
319 F 2 7.344944 -0.344944
320 F 2 7.375556 -0.375556
321 F 2 7.551198 -0.551198
322 F 2 7.369933 -0.369933
323 F 2 7.370038 -0.370038
324 F 2 7.293458 -0.293458
# Total charge 2592.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ca 1 10.000 11.321 -1.321
2 Ca 1 10.000 10.824 -0.824
3 Ca 1 10.000 10.681 -0.681
4 Ca 1 10.000 10.553 -0.553
5 Ca 1 10.000 10.475 -0.475
6 Ca 1 10.000 10.542 -0.542
7 Ca 1 10.000 10.681 -0.681
8 Ca 1 10.000 10.553 -0.553
9 Ca 1 10.000 10.314 -0.314
10 Ca 1 10.000 10.322 -0.322
11 Ca 1 10.000 10.339 -0.339
12 Ca 1 10.000 10.535 -0.535
13 Ca 1 10.000 10.475 -0.475
14 Ca 1 10.000 10.542 -0.542
15 Ca 1 10.000 10.339 -0.339
16 Ca 1 10.000 10.535 -0.535
17 Ca 1 10.000 10.291 -0.291
18 Ca 1 10.000 10.987 -0.987
19 F 2 7.000 6.179 0.821
20 F 2 7.000 6.372 0.628
21 F 2 7.000 6.372 0.628
22 F 2 7.000 6.646 0.354
23 F 2 7.000 6.371 0.629
24 F 2 7.000 6.374 0.626
25 F 2 7.000 6.645 0.355
26 F 2 7.000 6.646 0.354
27 F 2 7.000 6.310 0.690
28 F 2 7.000 6.065 0.935
29 F 2 7.000 6.578 0.422
30 F 2 7.000 6.260 0.740
31 F 2 7.000 6.371 0.629
32 F 2 7.000 6.645 0.355
33 F 2 7.000 6.374 0.626
34 F 2 7.000 6.646 0.354
35 F 2 7.000 6.646 0.354
36 F 2 7.000 6.646 0.354
37 F 2 7.000 6.646 0.354
38 F 2 7.000 6.645 0.355
39 F 2 7.000 6.576 0.424
40 F 2 7.000 6.259 0.741
41 F 2 7.000 6.578 0.422
42 F 2 7.000 6.261 0.739
43 F 2 7.000 6.310 0.690
44 F 2 7.000 6.578 0.422
45 F 2 7.000 6.065 0.935
46 F 2 7.000 6.260 0.740
47 F 2 7.000 6.576 0.424
48 F 2 7.000 6.578 0.422
49 F 2 7.000 6.259 0.741
50 F 2 7.000 6.261 0.739
51 F 2 7.000 6.496 0.504
52 F 2 7.000 6.166 0.834
53 F 2 7.000 6.166 0.834
54 F 2 7.000 6.108 0.892
55 Ca 1 10.000 11.868 -1.868
56 Ca 1 10.000 11.868 -1.868
57 Ca 1 10.000 11.293 -1.293
58 Ca 1 10.000 11.172 -1.172
59 Ca 1 10.000 11.987 -1.987
60 Ca 1 10.000 11.102 -1.102
61 Ca 1 10.000 11.173 -1.173
62 Ca 1 10.000 11.294 -1.294
63 Ca 1 10.000 10.713 -0.713
64 Ca 1 10.000 10.713 -0.713
65 Ca 1 10.000 11.087 -1.087
66 Ca 1 10.000 10.657 -0.657
67 Ca 1 10.000 11.102 -1.102
68 Ca 1 10.000 11.987 -1.987
69 Ca 1 10.000 10.657 -0.657
70 Ca 1 10.000 11.087 -1.087
71 Ca 1 10.000 10.931 -0.931
72 Ca 1 10.000 10.931 -0.931
73 F 2 7.000 6.311 0.689
74 F 2 7.000 6.510 0.490
75 F 2 7.000 6.510 0.490
76 F 2 7.000 6.696 0.304
77 F 2 7.000 6.506 0.494
78 F 2 7.000 6.489 0.511
79 F 2 7.000 6.705 0.295
80 F 2 7.000 6.645 0.355
81 F 2 7.000 6.367 0.633
82 F 2 7.000 6.201 0.799
83 F 2 7.000 6.553 0.447
84 F 2 7.000 6.353 0.647
85 F 2 7.000 6.506 0.494
86 F 2 7.000 6.705 0.295
87 F 2 7.000 6.489 0.511
88 F 2 7.000 6.645 0.355
89 F 2 7.000 6.597 0.403
90 F 2 7.000 6.593 0.407
91 F 2 7.000 6.593 0.407
92 F 2 7.000 6.595 0.405
93 F 2 7.000 6.533 0.467
94 F 2 7.000 6.357 0.643
95 F 2 7.000 6.516 0.484
96 F 2 7.000 6.342 0.658
97 F 2 7.000 6.367 0.633
98 F 2 7.000 6.553 0.447
99 F 2 7.000 6.201 0.799
100 F 2 7.000 6.353 0.647
101 F 2 7.000 6.533 0.467
102 F 2 7.000 6.516 0.484
103 F 2 7.000 6.357 0.643
104 F 2 7.000 6.342 0.658
105 F 2 7.000 6.489 0.511
106 F 2 7.000 6.276 0.724
107 F 2 7.000 6.276 0.724
108 F 2 7.000 6.090 0.910
109 Ca 1 10.000 10.802 -0.802
110 Ca 1 10.000 10.844 -0.844
111 Ca 1 10.000 10.881 -0.881
112 Ca 1 10.000 11.000 -1.000
113 Ca 1 10.000 10.838 -0.838
114 Ca 1 10.000 11.118 -1.118
115 Ca 1 10.000 10.881 -0.881
116 Ca 1 10.000 10.999 -0.999
117 Ca 1 10.000 10.860 -0.860
118 Ca 1 10.000 10.898 -0.898
119 Ca 1 10.000 10.838 -0.838
120 Ca 1 10.000 10.849 -0.849
121 Ca 1 10.000 10.838 -0.838
122 Ca 1 10.000 11.118 -1.118
123 Ca 1 10.000 10.838 -0.838
124 Ca 1 10.000 10.849 -0.849
125 Ca 1 10.000 10.747 -0.747
126 Ca 1 10.000 10.608 -0.608
127 F 2 7.000 6.613 0.387
128 F 2 7.000 6.855 0.145
129 F 2 7.000 6.855 0.145
130 F 2 7.000 6.567 0.433
131 F 2 7.000 6.891 0.109
132 F 2 7.000 6.898 0.102
133 F 2 7.000 6.562 0.438
134 F 2 7.000 6.512 0.488
135 F 2 7.000 6.571 0.429
136 F 2 7.000 6.938 0.062
137 F 2 7.000 6.487 0.513
138 F 2 7.000 6.513 0.487
139 F 2 7.000 6.891 0.109
140 F 2 7.000 6.562 0.438
141 F 2 7.000 6.898 0.102
142 F 2 7.000 6.512 0.488
143 F 2 7.000 6.595 0.405
144 F 2 7.000 6.591 0.409
145 F 2 7.000 6.591 0.409
146 F 2 7.000 6.576 0.424
147 F 2 7.000 6.556 0.444
148 F 2 7.000 6.493 0.507
149 F 2 7.000 6.461 0.539
150 F 2 7.000 6.641 0.359
151 F 2 7.000 6.571 0.429
152 F 2 7.000 6.487 0.513
153 F 2 7.000 6.938 0.062
154 F 2 7.000 6.513 0.487
155 F 2 7.000 6.556 0.444
156 F 2 7.000 6.461 0.539
157 F 2 7.000 6.493 0.507
158 F 2 7.000 6.641 0.359
159 F 2 7.000 6.539 0.461
160 F 2 7.000 6.406 0.594
161 F 2 7.000 6.406 0.594
162 F 2 7.000 6.485 0.515
163 Ca 1 10.000 11.044 -1.044
164 Ca 1 10.000 11.044 -1.044
165 Ca 1 10.000 10.825 -0.825
166 Ca 1 10.000 10.642 -0.642
167 Ca 1 10.000 10.958 -0.958
168 Ca 1 10.000 10.724 -0.724
169 Ca 1 10.000 10.642 -0.642
170 Ca 1 10.000 10.824 -0.824
171 Ca 1 10.000 10.878 -0.878
172 Ca 1 10.000 10.878 -0.878
173 Ca 1 10.000 10.952 -0.952
174 Ca 1 10.000 10.920 -0.920
175 Ca 1 10.000 10.724 -0.724
176 Ca 1 10.000 10.959 -0.959
177 Ca 1 10.000 10.920 -0.920
178 Ca 1 10.000 10.953 -0.953
179 Ca 1 10.000 10.843 -0.843
180 Ca 1 10.000 10.843 -0.843
181 F 2 7.000 6.496 0.504
182 F 2 7.000 6.719 0.281
183 F 2 7.000 6.719 0.281
184 F 2 7.000 6.623 0.377
185 F 2 7.000 6.570 0.430
186 F 2 7.000 6.702 0.298
187 F 2 7.000 6.529 0.471
188 F 2 7.000 6.552 0.448
189 F 2 7.000 6.540 0.460
190 F 2 7.000 6.638 0.362
191 F 2 7.000 6.551 0.449
192 F 2 7.000 6.514 0.486
193 F 2 7.000 6.570 0.430
194 F 2 7.000 6.529 0.471
195 F 2 7.000 6.702 0.298
196 F 2 7.000 6.552 0.448
197 F 2 7.000 6.553 0.447
198 F 2 7.000 6.540 0.460
199 F 2 7.000 6.540 0.460
200 F 2 7.000 6.605 0.395
201 F 2 7.000 6.665 0.335
202 F 2 7.000 6.619 0.381
203 F 2 7.000 6.585 0.415
204 F 2 7.000 6.494 0.506
205 F 2 7.000 6.540 0.460
206 F 2 7.000 6.551 0.449
207 F 2 7.000 6.638 0.362
208 F 2 7.000 6.514 0.486
209 F 2 7.000 6.665 0.335
210 F 2 7.000 6.585 0.415
211 F 2 7.000 6.619 0.381
212 F 2 7.000 6.494 0.506
213 F 2 7.000 6.496 0.504
214 F 2 7.000 6.476 0.524
215 F 2 7.000 6.476 0.524
216 F 2 7.000 6.533 0.467
217 Ca 1 10.000 10.968 -0.968
218 Ca 1 10.000 10.866 -0.866
219 Ca 1 10.000 10.797 -0.797
220 Ca 1 10.000 10.782 -0.782
221 Ca 1 10.000 10.821 -0.821
222 Ca 1 10.000 10.863 -0.863
223 Ca 1 10.000 10.797 -0.797
224 Ca 1 10.000 10.782 -0.782
225 Ca 1 10.000 10.789 -0.789
226 Ca 1 10.000 10.878 -0.878
227 Ca 1 10.000 10.900 -0.900
228 Ca 1 10.000 10.759 -0.759
229 Ca 1 10.000 10.822 -0.822
230 Ca 1 10.000 10.863 -0.863
231 Ca 1 10.000 10.900 -0.900
232 Ca 1 10.000 10.759 -0.759
233 Ca 1 10.000 10.944 -0.944
234 Ca 1 10.000 10.829 -0.829
235 F 2 7.000 6.716 0.284
236 F 2 7.000 6.604 0.396
237 F 2 7.000 6.604 0.396
238 F 2 7.000 6.526 0.474
239 F 2 7.000 6.643 0.357
240 F 2 7.000 6.667 0.333
241 F 2 7.000 6.610 0.390
242 F 2 7.000 6.524 0.476
243 F 2 7.000 6.643 0.357
244 F 2 7.000 6.605 0.395
245 F 2 7.000 6.638 0.362
246 F 2 7.000 6.554 0.446
247 F 2 7.000 6.643 0.357
248 F 2 7.000 6.609 0.391
249 F 2 7.000 6.667 0.333
250 F 2 7.000 6.524 0.476
251 F 2 7.000 6.606 0.394
252 F 2 7.000 6.588 0.412
253 F 2 7.000 6.588 0.412
254 F 2 7.000 6.559 0.441
255 F 2 7.000 6.597 0.403
256 F 2 7.000 6.527 0.473
257 F 2 7.000 6.620 0.380
258 F 2 7.000 6.573 0.427
259 F 2 7.000 6.643 0.357
260 F 2 7.000 6.638 0.362
261 F 2 7.000 6.605 0.395
262 F 2 7.000 6.554 0.446
263 F 2 7.000 6.597 0.403
264 F 2 7.000 6.620 0.380
265 F 2 7.000 6.527 0.473
266 F 2 7.000 6.573 0.427
267 F 2 7.000 6.680 0.320
268 F 2 7.000 6.590 0.410
269 F 2 7.000 6.590 0.410
270 F 2 7.000 6.494 0.506
271 Ca 1 10.000 11.008 -1.008
272 Ca 1 10.000 11.008 -1.008
273 Ca 1 10.000 10.915 -0.915
274 Ca 1 10.000 10.774 -0.774
275 Ca 1 10.000 10.838 -0.838
276 Ca 1 10.000 10.856 -0.856
277 Ca 1 10.000 10.774 -0.774
278 Ca 1 10.000 10.914 -0.914
279 Ca 1 10.000 11.048 -1.048
280 Ca 1 10.000 11.048 -1.048
281 Ca 1 10.000 10.833 -0.833
282 Ca 1 10.000 10.901 -0.901
283 Ca 1 10.000 10.856 -0.856
284 Ca 1 10.000 10.838 -0.838
285 Ca 1 10.000 10.901 -0.901
286 Ca 1 10.000 10.833 -0.833
287 Ca 1 10.000 10.572 -0.572
288 Ca 1 10.000 10.572 -0.572
289 F 2 7.000 6.898 0.102
290 F 2 7.000 6.701 0.299
291 F 2 7.000 6.701 0.299
292 F 2 7.000 6.822 0.178
293 F 2 7.000 6.735 0.265
294 F 2 7.000 6.729 0.271
295 F 2 7.000 6.712 0.288
296 F 2 7.000 6.721 0.279
297 F 2 7.000 6.608 0.392
298 F 2 7.000 6.838 0.162
299 F 2 7.000 6.694 0.306
300 F 2 7.000 6.718 0.282
301 F 2 7.000 6.735 0.265
302 F 2 7.000 6.712 0.288
303 F 2 7.000 6.729 0.271
304 F 2 7.000 6.720 0.280
305 F 2 7.000 6.707 0.293
306 F 2 7.000 6.706 0.294
307 F 2 7.000 6.706 0.294
308 F 2 7.000 6.734 0.266
309 F 2 7.000 6.672 0.328
310 F 2 7.000 6.779 0.221
311 F 2 7.000 6.689 0.311
312 F 2 7.000 6.780 0.220
313 F 2 7.000 6.608 0.392
314 F 2 7.000 6.694 0.306
315 F 2 7.000 6.838 0.162
316 F 2 7.000 6.718 0.282
317 F 2 7.000 6.672 0.328
318 F 2 7.000 6.689 0.311
319 F 2 7.000 6.779 0.221
320 F 2 7.000 6.780 0.220
321 F 2 7.000 6.509 0.491
322 F 2 7.000 6.792 0.208
323 F 2 7.000 6.792 0.208
324 F 2 7.000 6.699 0.301
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -9161.516339453368346
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -9161.5163394534
Real energy change = -0.4322724779
Predicted change in energy = -0.5082705131
Scaling factor = 0.3041181662
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 50395.683
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0100000000
Convergence in step size = NO
RMS step size = 0.1020886368
Conv. limit for RMS step = 0.0050000000
Convergence in RMS step = NO
Max. gradient = 0.0647539713
Conv. limit for gradients = 0.0020000000
Conv. for gradients = NO
RMS gradient = 0.0132419268
Conv. limit for RMS grad. = 0.0015000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Step is scaled; Scaling factor = 0.37032
Number of electrons: 2592
Number of occupied orbitals: 1296
Number of molecular orbitals: 1316
Number of orbital functions: 4320
Number of independent orbital functions: 4320
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 358.5 1.13759875 -9162.1075527616 -9.16E+03
2 Broy./Diag. 0.10E+00 365.9 0.91257457 -9161.3059993255 8.02E-01
3 Broy./Diag. 0.10E+00 365.0 0.72184919 -9176.3380379345 -1.50E+01
4 Broy./Diag. 0.10E+00 361.7 0.72526193 -9171.1579831506 5.18E+00
5 Broy./Diag. 0.10E+00 361.2 0.94989916 -9170.4454086927 7.13E-01
6 Broy./Diag. 0.10E+00 353.6 0.30286988 -9169.2347689326 1.21E+00
7 Broy./Diag. 0.10E+00 358.3 0.21312506 -9169.3315484666 -9.68E-02
8 Broy./Diag. 0.10E+00 357.8 0.42813849 -9166.6759749789 2.66E+00
9 Broy./Diag. 0.10E+00 354.1 0.11581668 -9169.0106764600 -2.33E+00
10 Broy./Diag. 0.10E+00 353.9 0.44545993 -9166.4598308586 2.55E+00
11 Broy./Diag. 0.10E+00 353.0 0.35130750 -9164.3509707600 2.11E+00
12 Broy./Diag. 0.10E+00 354.6 0.07918583 -9165.3001569699 -9.49E-01
13 Broy./Diag. 0.10E+00 355.4 0.21296884 -9163.5044601365 1.80E+00
14 Broy./Diag. 0.10E+00 357.6 0.04662219 -9163.2276493528 2.77E-01
15 Broy./Diag. 0.10E+00 352.9 0.02831133 -9163.3344779375 -1.07E-01
16 Broy./Diag. 0.10E+00 359.0 0.03687932 -9162.8402931325 4.94E-01
17 Broy./Diag. 0.10E+00 229.3 0.02505676 -9162.6492797525 1.91E-01
18 Broy./Diag. 0.10E+00 216.4 0.02699777 -9162.3020679694 3.47E-01
19 Broy./Diag. 0.10E+00 215.1 0.02891753 -9162.1660501665 1.36E-01
20 Broy./Diag. 0.10E+00 214.9 0.01605774 -9162.3110320796 -1.45E-01
21 Broy./Diag. 0.10E+00 215.5 0.02246956 -9162.4119280018 -1.01E-01
22 Broy./Diag. 0.10E+00 215.9 0.01190634 -9162.3701725910 4.18E-02
23 Broy./Diag. 0.10E+00 215.9 0.00933232 -9162.3591521801 1.10E-02
24 Broy./Diag. 0.10E+00 216.0 0.01103049 -9162.3286284798 3.05E-02
25 Broy./Diag. 0.10E+00 216.0 0.01686294 -9162.3970307991 -6.84E-02
26 Broy./Diag. 0.10E+00 216.1 0.02728407 -9162.4247649937 -2.77E-02
27 Broy./Diag. 0.10E+00 216.1 0.01764195 -9162.2649442344 1.60E-01
28 Broy./Diag. 0.10E+00 215.7 0.00721068 -9162.1899087666 7.50E-02
29 Broy./Diag. 0.10E+00 215.6 0.00641205 -9162.2600207819 -7.01E-02
30 Broy./Diag. 0.10E+00 215.5 0.00855212 -9162.1791050862 8.09E-02
31 Broy./Diag. 0.10E+00 215.3 0.00593587 -9162.1013053529 7.78E-02
32 Broy./Diag. 0.10E+00 215.0 0.00786250 -9162.0357063868 6.56E-02
33 Broy./Diag. 0.10E+00 215.5 0.00495223 -9162.0482930704 -1.26E-02
34 Broy./Diag. 0.10E+00 215.3 0.00531975 -9162.0279343364 2.04E-02
35 Broy./Diag. 0.10E+00 215.2 0.00896337 -9162.0204268060 7.51E-03
36 Broy./Diag. 0.10E+00 215.1 0.00931346 -9161.9932290726 2.72E-02
37 Broy./Diag. 0.10E+00 215.0 0.01213146 -9161.9574178734 3.58E-02
38 Broy./Diag. 0.10E+00 215.2 0.00647053 -9161.9902749889 -3.29E-02
39 Broy./Diag. 0.10E+00 215.1 0.00482299 -9162.0558084155 -6.55E-02
40 Broy./Diag. 0.10E+00 214.9 0.00508724 -9161.9722668408 8.35E-02
41 Broy./Diag. 0.10E+00 215.1 0.00616924 -9161.9544145562 1.79E-02
42 Broy./Diag. 0.10E+00 214.9 0.00475105 -9161.9739391880 -1.95E-02
43 Broy./Diag. 0.10E+00 214.8 0.00528782 -9161.9974094494 -2.35E-02
44 Broy./Diag. 0.10E+00 214.7 0.00397122 -9161.9768971802 2.05E-02
45 Broy./Diag. 0.10E+00 214.7 0.00580345 -9161.9660852141 1.08E-02
46 Broy./Diag. 0.10E+00 214.7 0.00569567 -9161.9578516883 8.23E-03
47 Broy./Diag. 0.10E+00 214.8 0.00556652 -9161.9530815028 4.77E-03
48 Broy./Diag. 0.10E+00 214.8 0.00375338 -9161.9649257119 -1.18E-02
49 Broy./Diag. 0.10E+00 214.9 0.00227391 -9161.9789268203 -1.40E-02
50 Broy./Diag. 0.10E+00 214.7 0.00305890 -9161.9390174460 3.99E-02
51 Broy./Diag. 0.10E+00 214.7 0.00421478 -9161.9374143011 1.60E-03
52 Broy./Diag. 0.10E+00 214.6 0.00212472 -9161.9522430228 -1.48E-02
53 Broy./Diag. 0.10E+00 214.7 0.00336238 -9161.9531642096 -9.21E-04
54 Broy./Diag. 0.10E+00 214.9 0.00185011 -9161.9331675934 2.00E-02
55 Broy./Diag. 0.10E+00 214.8 0.00306131 -9161.9288290598 4.34E-03
56 Broy./Diag. 0.10E+00 214.7 0.00325923 -9161.9290383911 -2.09E-04
57 Broy./Diag. 0.10E+00 214.8 0.00306185 -9161.9300874349 -1.05E-03
58 Broy./Diag. 0.10E+00 214.8 0.00220535 -9161.9313584012 -1.27E-03
59 Broy./Diag. 0.10E+00 214.7 0.00137165 -9161.9270104939 4.35E-03
60 Broy./Diag. 0.10E+00 214.9 0.00246343 -9161.9066703738 2.03E-02
61 Broy./Diag. 0.10E+00 215.4 0.00364112 -9161.9162536160 -9.58E-03
62 Broy./Diag. 0.10E+00 215.2 0.00277773 -9161.9329517868 -1.67E-02
63 Broy./Diag. 0.10E+00 215.8 0.00242491 -9161.9316955469 1.26E-03
64 Broy./Diag. 0.10E+00 215.8 0.00114071 -9161.9147462063 1.69E-02
65 Broy./Diag. 0.10E+00 214.9 0.00207813 -9161.9190361275 -4.29E-03
66 Broy./Diag. 0.10E+00 215.1 0.00229395 -9161.9233662304 -4.33E-03
67 Broy./Diag. 0.10E+00 215.0 0.00159913 -9161.9281439407 -4.78E-03
68 Broy./Diag. 0.10E+00 215.3 0.00154402 -9161.9245486432 3.60E-03
69 Broy./Diag. 0.10E+00 215.9 0.00092058 -9161.9250330336 -4.84E-04
70 Broy./Diag. 0.10E+00 215.4 0.00114478 -9161.9199748106 5.06E-03
71 Broy./Diag. 0.10E+00 215.2 0.00156887 -9161.9271594148 -7.18E-03
72 Broy./Diag. 0.10E+00 215.7 0.00155408 -9161.9350132303 -7.85E-03
73 Broy./Diag. 0.10E+00 215.0 0.00111641 -9161.9338952315 1.12E-03
74 Broy./Diag. 0.10E+00 215.1 0.00087520 -9161.9249781440 8.92E-03
75 Broy./Diag. 0.10E+00 215.2 0.00105400 -9161.9308252173 -5.85E-03
76 Broy./Diag. 0.10E+00 215.3 0.00142643 -9161.9352310481 -4.41E-03
77 Broy./Diag. 0.10E+00 215.3 0.00076996 -9161.9380973962 -2.87E-03
78 Broy./Diag. 0.10E+00 215.5 0.00076170 -9161.9324862625 5.61E-03
79 Broy./Diag. 0.10E+00 215.3 0.00062649 -9161.9350323070 -2.55E-03
80 Broy./Diag. 0.10E+00 215.0 0.00053353 -9161.9337780578 1.25E-03
81 Broy./Diag. 0.10E+00 214.9 0.00063265 -9161.9371684703 -3.39E-03
82 Broy./Diag. 0.10E+00 214.9 0.00100926 -9161.9396823289 -2.51E-03
83 Broy./Diag. 0.10E+00 215.2 0.00079619 -9161.9384479003 1.23E-03
84 Broy./Diag. 0.10E+00 214.9 0.00079417 -9161.9315727623 6.88E-03
85 Broy./Diag. 0.10E+00 215.2 0.00050722 -9161.9375847818 -6.01E-03
86 Broy./Diag. 0.10E+00 215.2 0.00089648 -9161.9407137587 -3.13E-03
87 Broy./Diag. 0.10E+00 214.9 0.00054496 -9161.9417305694 -1.02E-03
88 Broy./Diag. 0.10E+00 215.0 0.00050782 -9161.9358227376 5.91E-03
89 Broy./Diag. 0.10E+00 215.1 0.00046716 -9161.9397155121 -3.89E-03
90 Broy./Diag. 0.10E+00 215.2 0.00032824 -9161.9390613198 6.54E-04
91 Broy./Diag. 0.10E+00 215.2 0.00045291 -9161.9416374397 -2.58E-03
92 Broy./Diag. 0.10E+00 215.2 0.00081243 -9161.9427845604 -1.15E-03
93 Broy./Diag. 0.10E+00 215.2 0.00046072 -9161.9419029494 8.82E-04
94 Broy./Diag. 0.10E+00 215.1 0.00066389 -9161.9380504088 3.85E-03
95 Broy./Diag. 0.10E+00 215.6 0.00032021 -9161.9432824881 -5.23E-03
96 Broy./Diag. 0.10E+00 215.1 0.00065627 -9161.9455880544 -2.31E-03
97 Broy./Diag. 0.10E+00 214.9 0.00037954 -9161.9454476918 1.40E-04
98 Broy./Diag. 0.10E+00 215.1 0.00033012 -9161.9413834867 4.06E-03
99 Broy./Diag. 0.10E+00 215.2 0.00044153 -9161.9456385575 -4.26E-03
100 Broy./Diag. 0.10E+00 215.0 0.00032213 -9161.9447849516 8.54E-04
101 Broy./Diag. 0.10E+00 215.3 0.00039841 -9161.9468966017 -2.11E-03
102 Broy./Diag. 0.10E+00 215.1 0.00074699 -9161.9476708590 -7.74E-04
103 Broy./Diag. 0.10E+00 215.3 0.00030397 -9161.9470451357 6.26E-04
104 Broy./Diag. 0.10E+00 215.1 0.00055380 -9161.9450266560 2.02E-03
105 Broy./Diag. 0.10E+00 214.9 0.00027876 -9161.9491227307 -4.10E-03
106 Broy./Diag. 0.10E+00 215.3 0.00048611 -9161.9503622992 -1.24E-03
107 Broy./Diag. 0.10E+00 215.3 0.00031195 -9161.9492667640 1.10E-03
108 Broy./Diag. 0.10E+00 215.3 0.00024972 -9161.9468628356 2.40E-03
109 Broy./Diag. 0.10E+00 215.2 0.00036434 -9161.9507624673 -3.90E-03
110 Broy./Diag. 0.10E+00 215.1 0.00027378 -9161.9491240326 1.64E-03
111 Broy./Diag. 0.10E+00 214.8 0.00033598 -9161.9501594502 -1.04E-03
112 Broy./Diag. 0.10E+00 215.2 0.00055045 -9161.9504332540 -2.74E-04
113 Broy./Diag. 0.10E+00 215.1 0.00030590 -9161.9496529267 7.80E-04
114 Broy./Diag. 0.10E+00 215.3 0.00041993 -9161.9484904895 1.16E-03
115 Broy./Diag. 0.10E+00 215.3 0.00022898 -9161.9513244272 -2.83E-03
116 Broy./Diag. 0.10E+00 215.1 0.00038473 -9161.9515612742 -2.37E-04
117 Broy./Diag. 0.10E+00 215.3 0.00027053 -9161.9502321989 1.33E-03
118 Broy./Diag. 0.10E+00 215.1 0.00021397 -9161.9491634052 1.07E-03
119 Broy./Diag. 0.10E+00 215.1 0.00030022 -9161.9531721661 -4.01E-03
120 Broy./Diag. 0.10E+00 215.2 0.00024615 -9161.9505567666 2.62E-03
121 Broy./Diag. 0.10E+00 215.1 0.00027487 -9161.9512320731 -6.75E-04
122 Broy./Diag. 0.10E+00 215.5 0.00038697 -9161.9512750470 -4.30E-05
123 Broy./Diag. 0.10E+00 214.9 0.00028252 -9161.9506538736 6.21E-04
124 Broy./Diag. 0.10E+00 215.4 0.00031164 -9161.9499168278 7.37E-04
125 Broy./Diag. 0.10E+00 215.4 0.00019073 -9161.9520969937 -2.18E-03
126 Broy./Diag. 0.10E+00 214.8 0.00025982 -9161.9518559902 2.41E-04
127 Broy./Diag. 0.10E+00 215.2 0.00025920 -9161.9508395491 1.02E-03
128 Broy./Diag. 0.10E+00 215.0 0.00015000 -9161.9506288004 2.11E-04
129 Broy./Diag. 0.10E+00 214.9 0.00021679 -9161.9539186293 -3.29E-03
130 Broy./Diag. 0.10E+00 214.8 0.00017957 -9161.9511182209 2.80E-03
131 Broy./Diag. 0.10E+00 215.4 0.00016847 -9161.9517040859 -5.86E-04
132 Broy./Diag. 0.10E+00 215.1 0.00024467 -9161.9517310838 -2.70E-05
133 Broy./Diag. 0.10E+00 214.9 0.00022316 -9161.9513937513 3.37E-04
134 Broy./Diag. 0.10E+00 215.1 0.00014685 -9161.9509333356 4.60E-04
135 Broy./Diag. 0.10E+00 215.2 0.00012776 -9161.9521641827 -1.23E-03
136 Broy./Diag. 0.10E+00 215.3 0.00019117 -9161.9519388752 2.25E-04
137 Broy./Diag. 0.10E+00 215.1 0.00023577 -9161.9511421673 7.97E-04
138 Broy./Diag. 0.10E+00 215.1 0.00008505 -9161.9512280026 -8.58E-05
139 Broy./Diag. 0.10E+00 215.1 0.00017217 -9161.9528841638 -1.66E-03
140 Broy./Diag. 0.10E+00 215.1 0.00017352 -9161.9507461486 2.14E-03
141 Broy./Diag. 0.10E+00 216.0 0.00012199 -9161.9511855303 -4.39E-04
142 Broy./Diag. 0.10E+00 216.0 0.00018743 -9161.9512743194 -8.88E-05
143 Broy./Diag. 0.10E+00 216.0 0.00017530 -9161.9509894137 2.85E-04
144 Broy./Diag. 0.10E+00 216.1 0.00009593 -9161.9505526615 4.37E-04
145 Broy./Diag. 0.10E+00 216.1 0.00010285 -9161.9513162308 -7.64E-04
146 Broy./Diag. 0.10E+00 216.2 0.00007781 -9161.9511297542 1.86E-04
147 Broy./Diag. 0.10E+00 216.1 0.00017061 -9161.9505651581 5.65E-04
148 Broy./Diag. 0.10E+00 216.1 0.00006554 -9161.9506176085 -5.25E-05
149 Broy./Diag. 0.10E+00 216.2 0.00018151 -9161.9514213469 -8.04E-04
150 Broy./Diag. 0.10E+00 216.0 0.00023035 -9161.9493745375 2.05E-03
151 Broy./Diag. 0.10E+00 214.8 0.00013967 -9161.9501645676 -7.90E-04
152 Broy./Diag. 0.10E+00 214.8 0.00019463 -9161.9504950745 -3.31E-04
153 Broy./Diag. 0.10E+00 215.0 0.00017851 -9161.9501622894 3.33E-04
154 Broy./Diag. 0.10E+00 215.1 0.00009875 -9161.9496296749 5.33E-04
155 Broy./Diag. 0.10E+00 215.3 0.00008551 -9161.9502843740 -6.55E-04
156 Broy./Diag. 0.10E+00 214.9 0.00005750 -9161.9500216016 2.63E-04
157 Broy./Diag. 0.10E+00 215.0 0.00015953 -9161.9496120345 4.10E-04
158 Broy./Diag. 0.10E+00 215.1 0.00009314 -9161.9495539758 5.81E-05
159 Broy./Diag. 0.10E+00 214.8 0.00018324 -9161.9500886032 -5.35E-04
160 Broy./Diag. 0.10E+00 215.1 0.00026024 -9161.9480001133 2.09E-03
161 Broy./Diag. 0.10E+00 215.4 0.00012646 -9161.9492378746 -1.24E-03
162 Broy./Diag. 0.10E+00 215.2 0.00014143 -9161.9496276151 -3.90E-04
163 Broy./Diag. 0.10E+00 215.2 0.00012565 -9161.9492481674 3.79E-04
164 Broy./Diag. 0.10E+00 215.0 0.00006832 -9161.9488259231 4.22E-04
165 Broy./Diag. 0.10E+00 215.3 0.00005845 -9161.9491662440 -3.40E-04
166 Broy./Diag. 0.10E+00 214.9 0.00004229 -9161.9489718658 1.94E-04
167 Broy./Diag. 0.10E+00 214.9 0.00010112 -9161.9486997126 2.72E-04
168 Broy./Diag. 0.10E+00 215.1 0.00007696 -9161.9486493586 5.04E-05
169 Broy./Diag. 0.10E+00 215.2 0.00010932 -9161.9490385536 -3.89E-04
170 Broy./Diag. 0.10E+00 215.0 0.00016630 -9161.9476344638 1.40E-03
171 Broy./Diag. 0.10E+00 215.2 0.00007304 -9161.9485802767 -9.46E-04
172 Broy./Diag. 0.10E+00 214.9 0.00006829 -9161.9488165817 -2.36E-04
173 Broy./Diag. 0.10E+00 215.0 0.00006502 -9161.9485649998 2.52E-04
174 Broy./Diag. 0.10E+00 215.1 0.00003691 -9161.9483691147 1.96E-04
175 Broy./Diag. 0.10E+00 215.1 0.00003469 -9161.9485575426 -1.88E-04
176 Broy./Diag. 0.10E+00 215.1 0.00002880 -9161.9484874802 7.01E-05
177 Broy./Diag. 0.10E+00 215.2 0.00005127 -9161.9483004246 1.87E-04
178 Broy./Diag. 0.10E+00 215.4 0.00004940 -9161.9483276376 -2.72E-05
179 Broy./Diag. 0.10E+00 215.4 0.00004885 -9161.9486543695 -3.27E-04
180 Broy./Diag. 0.10E+00 215.3 0.00009127 -9161.9478969773 7.57E-04
181 Broy./Diag. 0.10E+00 216.1 0.00005105 -9161.9484239441 -5.27E-04
182 Broy./Diag. 0.10E+00 216.0 0.00004285 -9161.9485488049 -1.25E-04
183 Broy./Diag. 0.10E+00 216.0 0.00004878 -9161.9483414734 2.07E-04
184 Broy./Diag. 0.10E+00 215.4 0.00003071 -9161.9482491016 9.24E-05
185 Broy./Diag. 0.10E+00 215.0 0.00003052 -9161.9484402609 -1.91E-04
186 Broy./Diag. 0.10E+00 214.9 0.00002636 -9161.9484219268 1.83E-05
187 Broy./Diag. 0.10E+00 214.8 0.00003912 -9161.9482306647 1.91E-04
188 Broy./Diag. 0.10E+00 215.0 0.00003634 -9161.9482946213 -6.40E-05
189 Broy./Diag. 0.10E+00 215.4 0.00002469 -9161.9485757471 -2.81E-04
190 Broy./Diag. 0.10E+00 215.1 0.00007080 -9161.9480911517 4.85E-04
191 Broy./Diag. 0.10E+00 215.4 0.00005478 -9161.9484759844 -3.85E-04
192 Broy./Diag. 0.10E+00 214.9 0.00003673 -9161.9485525073 -7.65E-05
193 Broy./Diag. 0.10E+00 215.1 0.00005286 -9161.9483349695 2.18E-04
194 Broy./Diag. 0.10E+00 214.8 0.00003574 -9161.9483011863 3.38E-05
195 Broy./Diag. 0.10E+00 215.1 0.00003248 -9161.9485473323 -2.46E-04
196 Broy./Diag. 0.10E+00 215.0 0.00002687 -9161.9485577011 -1.04E-05
197 Broy./Diag. 0.10E+00 214.6 0.00003799 -9161.9483343308 2.23E-04
198 Broy./Diag. 0.10E+00 214.8 0.00003331 -9161.9484470282 -1.13E-04
199 Broy./Diag. 0.10E+00 214.8 0.00001791 -9161.9487234090 -2.76E-04
200 Broy./Diag. 0.10E+00 214.8 0.00006451 -9161.9483122410 4.11E-04
201 Broy./Diag. 0.10E+00 214.9 0.00006077 -9161.9486517053 -3.39E-04
202 Broy./Diag. 0.10E+00 215.8 0.00003282 -9161.9486959739 -4.43E-05
203 Broy./Diag. 0.10E+00 215.0 0.00005599 -9161.9484796471 2.16E-04
204 Broy./Diag. 0.10E+00 215.3 0.00003904 -9161.9485015389 -2.19E-05
205 Broy./Diag. 0.10E+00 215.3 0.00003035 -9161.9487389460 -2.37E-04
206 Broy./Diag. 0.10E+00 215.5 0.00002451 -9161.9487410430 -2.10E-06
207 Broy./Diag. 0.10E+00 215.4 0.00004018 -9161.9485002701 2.41E-04
208 Broy./Diag. 0.10E+00 215.6 0.00002940 -9161.9486564367 -1.56E-04
209 Broy./Diag. 0.10E+00 215.9 0.00001487 -9161.9488873204 -2.31E-04
210 Broy./Diag. 0.10E+00 215.0 0.00005079 -9161.9485320433 3.55E-04
211 Broy./Diag. 0.10E+00 215.3 0.00005162 -9161.9488043073 -2.72E-04
212 Broy./Diag. 0.10E+00 216.4 0.00002798 -9161.9488293604 -2.51E-05
213 Broy./Diag. 0.10E+00 359.8 0.00004456 -9161.9486729023 1.56E-04
214 Broy./Diag. 0.10E+00 368.4 0.00003486 -9161.9487138597 -4.10E-05
215 Broy./Diag. 0.10E+00 352.1 0.00002460 -9161.9488576528 -1.44E-04
216 Broy./Diag. 0.10E+00 352.6 0.00002086 -9161.9488310201 2.66E-05
217 Broy./Diag. 0.10E+00 352.6 0.00003737 -9161.9486128665 2.18E-04
218 Broy./Diag. 0.10E+00 350.9 0.00002286 -9161.9487866293 -1.74E-04
219 Broy./Diag. 0.10E+00 296.1 0.00001144 -9161.9489424475 -1.56E-04
220 Broy./Diag. 0.10E+00 215.0 0.00003272 -9161.9486481681 2.94E-04
221 Broy./Diag. 0.10E+00 214.9 0.00003202 -9161.9488336469 -1.85E-04
222 Broy./Diag. 0.10E+00 214.8 0.00002137 -9161.9488518186 -1.82E-05
223 Broy./Diag. 0.10E+00 224.7 0.00002935 -9161.9487524273 9.94E-05
224 Broy./Diag. 0.10E+00 363.3 0.00002986 -9161.9487844875 -3.21E-05
225 Broy./Diag. 0.10E+00 402.0 0.00002049 -9161.9488560882 -7.16E-05
226 Broy./Diag. 0.10E+00 420.7 0.00001857 -9161.9488128468 4.32E-05
227 Broy./Diag. 0.10E+00 421.6 0.00003384 -9161.9486341222 1.79E-04
228 Broy./Diag. 0.10E+00 421.0 0.00001835 -9161.9488103827 -1.76E-04
229 Broy./Diag. 0.10E+00 422.0 0.00000884 -9161.9489075266 -9.71E-05
230 Broy./Diag. 0.10E+00 421.9 0.00002166 -9161.9486649150 2.43E-04
231 Broy./Diag. 0.10E+00 421.0 0.00001869 -9161.9487955133 -1.31E-04
232 Broy./Diag. 0.10E+00 422.6 0.00001536 -9161.9488093252 -1.38E-05
233 Broy./Diag. 0.10E+00 420.1 0.00001927 -9161.9487323419 7.70E-05
234 Broy./Diag. 0.10E+00 421.2 0.00002689 -9161.9487624816 -3.01E-05
235 Broy./Diag. 0.10E+00 423.8 0.00001782 -9161.9488039589 -4.15E-05
236 Broy./Diag. 0.10E+00 423.3 0.00001688 -9161.9487653399 3.86E-05
237 Broy./Diag. 0.10E+00 412.2 0.00003028 -9161.9486289147 1.36E-04
238 Broy./Diag. 0.10E+00 414.3 0.00001624 -9161.9487974080 -1.68E-04
239 Broy./Diag. 0.10E+00 407.9 0.00000817 -9161.9488437874 -4.64E-05
240 Broy./Diag. 0.10E+00 415.3 0.00001643 -9161.9486335703 2.10E-04
241 Broy./Diag. 0.10E+00 415.4 0.00001257 -9161.9487441888 -1.11E-04
242 Broy./Diag. 0.10E+00 415.0 0.00001180 -9161.9487508303 -6.64E-06
243 Broy./Diag. 0.10E+00 417.5 0.00001268 -9161.9486787028 7.21E-05
244 Broy./Diag. 0.10E+00 413.7 0.00002471 -9161.9487189396 -4.02E-05
245 Broy./Diag. 0.10E+00 415.0 0.00001606 -9161.9487514809 -3.25E-05
246 Broy./Diag. 0.10E+00 414.6 0.00001542 -9161.9487261650 2.53E-05
247 Broy./Diag. 0.10E+00 415.9 0.00002708 -9161.9486227805 1.03E-04
248 Broy./Diag. 0.10E+00 415.0 0.00001610 -9161.9487763495 -1.54E-04