[CP2K-user] Calculation of EPR hyperfine coupling tensors

ma...@gmail.com ma455... at gmail.com
Thu Apr 15 01:16:32 UTC 2021


Hi,

I'm a beginner in cp2k. I'm currently trying to calculate the hyperfine 
constant of Si:1P system using cp2k. But no matter what I did, the 
isotropic hyperfine constant of the P atom is always zero, which should 
clearly be wrong, because for this small supercell, it should be around 800 
Mhz or higher. 
[image: 微信截图_20210415111335.png]

I suspect that the issue may be caused by the incorrect calculated spin 
moment. I would expect a spin moment of 1 for P and 0 for Si, but the 
results are different:
[image: 微信截图_20210415111301.png]
I also tried using RELAX_MULTIPLICITY 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#list_RELAX_MULTIPLICITY>=0.01 
but this does not improve the results.
Could someone please provide me some suggestions? Thank you!

By the way, I'm wondering what do Sca-Rel A_iso and Non-Rel A_iso mean, 
respecitvely, in the hyperfine coupling tensor?

Thanks&Regards,
Hongyang
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 DBCSR| CPU Multiplication driver                                           BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2021-04-15 10:03:30.082
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-0431.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                                643580
  **** **  *******  **  PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
                                           rcell_c_cell/HSE/2x2x2/Si-1P

 CP2K| version string:                                          CP2K version 7.1
 CP2K| source code revision number:                                  git:e635599
 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl       
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Fri Sep  4 13:25:29 AEST 2020
 CP2K| Program compiled on                     gadi-cpu-clx-0324.gadi.nci.org.au
 CP2K| Program compiled for                               Linux-x86-64-intel-nci
 CP2K| Data directory path                                 /apps/cp2k/7.1.0/data
 CP2K| Input file name                                               Si_bulk.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    Si-S-01
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 GLOBAL| Run type                                                       CELL_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                            48
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
 GLOBAL| CPUID                                                              1002

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197732500     197732500     197732500     197732500
 MEMORY| MemFree             185488612     185488612     185488612     185488612
 MEMORY| Buffers                     4             4             4             4
 MEMORY| Cached                 610520        610520        610520        610520
 MEMORY| Slab                  2578244       2578244       2578244       2578244
 MEMORY| SReclaimable           455204        455204        455204        455204
 MEMORY| MemLikelyFree       186554340     186554340     186554340     186554340


 *** 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]:                                         1281.447
 CELL_TOP| Vector a [angstrom    10.862     0.000     0.000    |a| =      10.862
 CELL_TOP| Vector b [angstrom     0.000    10.862     0.000    |b| =      10.862
 CELL_TOP| Vector c [angstrom     0.000     0.000    10.862    |c| =      10.862
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                             1281.447
 CELL| Vector a [angstrom]:      10.862     0.000     0.000    |a| =      10.862
 CELL| Vector b [angstrom]:       0.000    10.862     0.000    |b| =      10.862
 CELL| Vector c [angstrom]:       0.000     0.000    10.862    |c| =      10.862
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                         1281.447
 CELL_REF| Vector a [angstrom    10.862     0.000     0.000    |a| =      10.862
 CELL_REF| Vector b [angstrom     0.000    10.862     0.000    |b| =      10.862
 CELL_REF| Vector c [angstrom     0.000     0.000    10.862    |c| =      10.862
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

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

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             2
 DFT| Number of spin states                                                    2
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996)sx=0.000sc=1.000{spin polarized}             
 FUNCTIONAL| XWPBE:
 FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LSD
 FUNCTIONAL|  version}                                                          

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                175.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               175.0
 QS|                           2) grid level                                58.3
 QS|                           3) grid level                                19.4
 QS|                           4) grid level                                 6.5
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-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: P                                     Number of atoms:       1

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                4
       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                1.631862       0.315960
                                                         0.708433      -0.011644
                                                         0.284968      -0.248059
                                                         0.098012      -0.033509

                          1       2    3s                1.631862       0.419007
                                                         0.708433       0.005279
                                                         0.284968      -0.282133
                                                         0.098012       0.197813

                          1       3    3px               1.631862       0.226606
                                                         0.708433      -0.227650
                                                         0.284968      -0.167400
                                                         0.098012      -0.028303
                          1       3    3py               1.631862       0.226606
                                                         0.708433      -0.227650
                                                         0.284968      -0.167400
                                                         0.098012      -0.028303
                          1       3    3pz               1.631862       0.226606
                                                         0.708433      -0.227650
                                                         0.284968      -0.167400
                                                         0.098012      -0.028303

                          1       4    4px               1.631862       0.384208
                                                         0.708433      -0.392252
                                                         0.284968      -0.044799
                                                         0.098012       0.090234
                          1       4    4py               1.631862       0.384208
                                                         0.708433      -0.392252
                                                         0.284968      -0.044799
                                                         0.098012       0.090234
                          1       4    4pz               1.631862       0.384208
                                                         0.708433      -0.392252
                                                         0.284968      -0.044799
                                                         0.098012       0.090234

                          1       5    4dx2              1.631862       0.468049
                                                         0.708433       0.312960
                                                         0.284968       0.088381
                                                         0.098012       0.007956
                          1       5    4dxy              1.631862       0.810685
                                                         0.708433       0.542063
                                                         0.284968       0.153081
                                                         0.098012       0.013780
                          1       5    4dxz              1.631862       0.810685
                                                         0.708433       0.542063
                                                         0.284968       0.153081
                                                         0.098012       0.013780
                          1       5    4dy2              1.631862       0.468049
                                                         0.708433       0.312960
                                                         0.284968       0.088381
                                                         0.098012       0.007956
                          1       5    4dyz              1.631862       0.810685
                                                         0.708433       0.542063
                                                         0.284968       0.153081
                                                         0.098012       0.013780
                          1       5    4dz2              1.631862       0.468049
                                                         0.708433       0.312960
                                                         0.284968       0.088381
                                                         0.098012       0.007956

     Auxiliary Fit Basis Set                                                FIT3

       Number of orbital shell sets:                                           6
       Number of orbital shells:                                               6
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   12
       Number of spherical basis functions:                                   12
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                0.127650       0.152204

                          2       1    1s                0.331370       0.311276

                          3       1    1s                1.581420       1.005068

                          4       1    1px               0.121750       0.102512
                          4       1    1py               0.121750       0.102512
                          4       1    1pz               0.121750       0.102512

                          5       1    1px               0.402170       0.456512
                          5       1    1py               0.402170       0.456512
                          5       1    1pz               0.402170       0.456512

                          6       1    1px               3.076840       5.808597
                          6       1    1py               3.076840       5.808597
                          6       1    1pz               3.076840       5.808597

     GTH Potential information for                                       GTH-PBE

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

       Gaussian exponent of the core charge distribution:               2.704164
       Electronic configuration (s p d ...):                               2   3

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.430000   -5.875943

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

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

                   0    0.396377   11.008862   -3.470356
                                   -3.470356    4.480210
                   1    0.448298    3.056064

  2. Atomic kind: Si                                    Number of atoms:      63

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                4
       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                1.256768       0.294045
                                                         0.506394      -0.015884
                                                         0.238884      -0.207657
                                                         0.087337      -0.036225

                          1       2    3s                1.256768      -1.532347
                                                         0.506394       0.524539
                                                         0.238884       0.025013
                                                         0.087337      -0.052203

                          1       3    3px               1.256768       0.152274
                                                         0.506394      -0.154145
                                                         0.238884      -0.115581
                                                         0.087337      -0.028372
                          1       3    3py               1.256768       0.152274
                                                         0.506394      -0.154145
                                                         0.238884      -0.115581
                                                         0.087337      -0.028372
                          1       3    3pz               1.256768       0.152274
                                                         0.506394      -0.154145
                                                         0.238884      -0.115581
                                                         0.087337      -0.028372

                          1       4    4px               1.256768       0.313378
                                                         0.506394      -0.415360
                                                         0.238884      -0.022539
                                                         0.087337       0.078473
                          1       4    4py               1.256768       0.313378
                                                         0.506394      -0.415360
                                                         0.238884      -0.022539
                                                         0.087337       0.078473
                          1       4    4pz               1.256768       0.313378
                                                         0.506394      -0.415360
                                                         0.238884      -0.022539
                                                         0.087337       0.078473

                          1       5    4dx2              1.256768       0.325879
                                                         0.506394       0.163831
                                                         0.238884       0.044076
                                                         0.087337       0.010608
                          1       5    4dxy              1.256768       0.564439
                                                         0.506394       0.283764
                                                         0.238884       0.076342
                                                         0.087337       0.018373
                          1       5    4dxz              1.256768       0.564439
                                                         0.506394       0.283764
                                                         0.238884       0.076342
                                                         0.087337       0.018373
                          1       5    4dy2              1.256768       0.325879
                                                         0.506394       0.163831
                                                         0.238884       0.044076
                                                         0.087337       0.010608
                          1       5    4dyz              1.256768       0.564439
                                                         0.506394       0.283764
                                                         0.238884       0.076342
                                                         0.087337       0.018373
                          1       5    4dz2              1.256768       0.325879
                                                         0.506394       0.163831
                                                         0.238884       0.044076
                                                         0.087337       0.010608

     Auxiliary Fit Basis Set                                                FIT3

       Number of orbital shell sets:                                           6
       Number of orbital shells:                                               6
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   12
       Number of spherical basis functions:                                   12
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                0.096480       0.123378

                          2       1    1s                0.246960       0.249678

                          3       1    1s                1.277560       0.856438

                          4       1    1px               0.089490       0.069768
                          4       1    1py               0.089490       0.069768
                          4       1    1pz               0.089490       0.069768

                          5       1    1px               0.295630       0.310725
                          5       1    1py               0.295630       0.310725
                          5       1    1pz               0.295630       0.310725

                          6       1    1px               2.202470       3.824526
                          6       1    1py               2.202470       3.824526
                          6       1    1pz               2.202470       3.824526

     GTH Potential information for                                       GTH-PBE

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

       Gaussian exponent of the core charge distribution:               2.582645
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.440000   -6.269288

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

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

                   0    0.435634    8.951742   -2.706271
                                   -2.706271    3.493781
                   1    0.497942    2.431277


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                         64
                             - Shell sets:                                    64
                             - Shells:                                       320
                             - Primitive Cartesian functions:                256
                             - Cartesian basis functions:                    896
                             - Spherical basis functions:                    832

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          0
                             - Non-local part of the GTH pseudopotential:      2

  AUX_FIT ADMM-Basis: 
  Total number of            - Shell sets:                                   384
                             - Shells:                                       384
                             - Primitive Cartesian functions:                384
                             - Cartesian basis functions:                    768
                             - Spherical basis functions:                    768
                               Maximum angular momentum                        1


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 P   15    0.678860    0.678860    0.678860      5.00      30.9738
       2     2 Si  14    2.036580    2.036580    4.752020      4.00      28.0855
       3     2 Si  14    4.752020    2.036580    2.036580      4.00      28.0855
       4     2 Si  14    2.036580    4.752020    2.036580      4.00      28.0855
       5     2 Si  14    0.678860    3.394300    3.394300      4.00      28.0855
       6     2 Si  14    3.394300    0.678860    3.394300      4.00      28.0855
       7     2 Si  14    3.394300    3.394300    0.678860      4.00      28.0855
       8     2 Si  14    4.752020    4.752020    4.752020      4.00      28.0855
       9     2 Si  14    0.678860    0.678860    6.109740      4.00      28.0855
      10     2 Si  14    2.036580    2.036580   10.182900      4.00      28.0855
      11     2 Si  14    4.752020    2.036580    7.467460      4.00      28.0855
      12     2 Si  14    2.036580    4.752020    7.467460      4.00      28.0855
      13     2 Si  14    0.678860    3.394300    8.825180      4.00      28.0855
      14     2 Si  14    3.394300    0.678860    8.825180      4.00      28.0855
      15     2 Si  14    3.394300    3.394300    6.109740      4.00      28.0855
      16     2 Si  14    4.752020    4.752020   10.182900      4.00      28.0855
      17     2 Si  14    0.678860    6.109740    0.678860      4.00      28.0855
      18     2 Si  14    2.036580    7.467460    4.752020      4.00      28.0855
      19     2 Si  14    4.752020    7.467460    2.036580      4.00      28.0855
      20     2 Si  14    2.036580   10.182900    2.036580      4.00      28.0855
      21     2 Si  14    0.678860    8.825180    3.394300      4.00      28.0855
      22     2 Si  14    3.394300    6.109740    3.394300      4.00      28.0855
      23     2 Si  14    3.394300    8.825180    0.678860      4.00      28.0855
      24     2 Si  14    4.752020   10.182900    4.752020      4.00      28.0855
      25     2 Si  14    0.678860    6.109740    6.109740      4.00      28.0855
      26     2 Si  14    2.036580    7.467460   10.182900      4.00      28.0855
      27     2 Si  14    4.752020    7.467460    7.467460      4.00      28.0855
      28     2 Si  14    2.036580   10.182900    7.467460      4.00      28.0855
      29     2 Si  14    0.678860    8.825180    8.825180      4.00      28.0855
      30     2 Si  14    3.394300    6.109740    8.825180      4.00      28.0855
      31     2 Si  14    3.394300    8.825180    6.109740      4.00      28.0855
      32     2 Si  14    4.752020   10.182900   10.182900      4.00      28.0855
      33     2 Si  14    6.109740    0.678860    0.678860      4.00      28.0855
      34     2 Si  14    7.467460    2.036580    4.752020      4.00      28.0855
      35     2 Si  14   10.182900    2.036580    2.036580      4.00      28.0855
      36     2 Si  14    7.467460    4.752020    2.036580      4.00      28.0855
      37     2 Si  14    6.109740    3.394300    3.394300      4.00      28.0855
      38     2 Si  14    8.825180    0.678860    3.394300      4.00      28.0855
      39     2 Si  14    8.825180    3.394300    0.678860      4.00      28.0855
      40     2 Si  14   10.182900    4.752020    4.752020      4.00      28.0855
      41     2 Si  14    6.109740    0.678860    6.109740      4.00      28.0855
      42     2 Si  14    7.467460    2.036580   10.182900      4.00      28.0855
      43     2 Si  14   10.182900    2.036580    7.467460      4.00      28.0855
      44     2 Si  14    7.467460    4.752020    7.467460      4.00      28.0855
      45     2 Si  14    6.109740    3.394300    8.825180      4.00      28.0855
      46     2 Si  14    8.825180    0.678860    8.825180      4.00      28.0855
      47     2 Si  14    8.825180    3.394300    6.109740      4.00      28.0855
      48     2 Si  14   10.182900    4.752020   10.182900      4.00      28.0855
      49     2 Si  14    6.109740    6.109740    0.678860      4.00      28.0855
      50     2 Si  14    7.467460    7.467460    4.752020      4.00      28.0855
      51     2 Si  14   10.182900    7.467460    2.036580      4.00      28.0855
      52     2 Si  14    7.467460   10.182900    2.036580      4.00      28.0855
      53     2 Si  14    6.109740    8.825180    3.394300      4.00      28.0855
      54     2 Si  14    8.825180    6.109740    3.394300      4.00      28.0855
      55     2 Si  14    8.825180    8.825180    0.678860      4.00      28.0855
      56     2 Si  14   10.182900   10.182900    4.752020      4.00      28.0855
      57     2 Si  14    6.109740    6.109740    6.109740      4.00      28.0855
      58     2 Si  14    7.467460    7.467460   10.182900      4.00      28.0855
      59     2 Si  14   10.182900    7.467460    7.467460      4.00      28.0855
      60     2 Si  14    7.467460   10.182900    7.467460      4.00      28.0855
      61     2 Si  14    6.109740    8.825180    8.825180      4.00      28.0855
      62     2 Si  14    8.825180    6.109740    8.825180      4.00      28.0855
      63     2 Si  14    8.825180    8.825180    6.109740      4.00      28.0855
      64     2 Si  14   10.182900   10.182900   10.182900      4.00      28.0855




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              20
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                               20
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    175.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -62      62                Points:         125
 PW_GRID|   Bounds   2            -62      62                Points:         125
 PW_GRID|   Bounds   3            -62      62                Points:         125
 PW_GRID| Volume element (a.u.^3)  0.4428E-02     Volume (a.u.^3)      8647.6323
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            40690.1       40750       40625
 PW_GRID|   G-Rays                                 325.5         326         325
 PW_GRID|   Real Space Points                    40690.1       46875       31250

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     58.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.2317E-01     Volume (a.u.^3)      8647.6323
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             7776.0        7920        7704
 PW_GRID|   G-Rays                                 108.0         110         107
 PW_GRID|   Real Space Points                     7776.0       10368        5184

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     19.4
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.9490E-01     Volume (a.u.^3)      8647.6323
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1898.4        2115        1710
 PW_GRID|   G-Rays                                  42.2          47          38
 PW_GRID|   Real Space Points                     1898.4        2160        1575

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.5
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.6256         Volume (a.u.^3)      8647.6323
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -62      62                Points:         125
 RS_GRID|   Bounds   2            -62      62                Points:         125
 RS_GRID|   Bounds   3            -62      62                Points:         125
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         26
 RS_GRID| Real space distribution over                                  8 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         26
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  72.8          73          72
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  67.6          68          67

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

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

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 *** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation      ***
 *** requested with use of a truncated or shortrange potential. The cutoff ***
 *** radius is larger than half the minimal cell dimension. This may lead  ***
 *** to unphysical total energies. Reduce the cutoff radius in order to    ***
 *** avoid possible problems.                                              ***


  HFX_INFO| Replica ID:                                                        1
  HFX_INFO| EPS_SCHWARZ:                                                 1.0E-06
  HFX_INFO| EPS_SCHWARZ_FORCES                                           1.0E-04
  HFX_INFO| EPS_STORAGE_SCALING:                                         1.0E-01
  HFX_INFO| NBINS:                                                            64
  HFX_INFO| BLOCK_SIZE:                                                        1
  HFX_INFO| FRACTION:                                               0.2500000000
  HFX_INFO| Interaction Potential:                                    SHORTRANGE
  HFX_INFO| Omega:                                                  0.1100000000
  HFX_INFO| Cutoff Radius [angstrom]:                              14.2786927855
  HFX_INFO| NUMBER_OF_SHELLS:                                               AUTO
  HFX_INFO| Number of periodic shells considered:                             -1
  HFX_INFO| Number of periodic cells considered:                             117


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

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.378

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

 CELL| Volume [angstrom^3]:                                             1281.447
 CELL| Vector a [angstrom]:      10.862     0.000     0.000    |a| =      10.862
 CELL| Vector b [angstrom]:       0.000    10.862     0.000    |b| =      10.862
 CELL| Vector c [angstrom]:       0.000     0.000    10.862    |c| =      10.862
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 Spin 1

 Number of electrons:                                                        129
 Number of occupied orbitals:                                                129
 Number of molecular orbitals:                                               129

 Spin 2

 Number of electrons:                                                        128
 Number of occupied orbitals:                                                128
 Number of molecular orbitals:                                               128

 Number of orbital functions:                                                832
 Number of independent orbital functions:                                    832

 Extrapolation method: initial_guess

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

 Guess for atomic kind: P

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       5.00
    Total number of electrons                                              15.00
    Multiplicity                                                         doublet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 2.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 1.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.900044                      -5.973612023154
                          2        0.401972                      -6.256658400968
                          3        0.730507E-02                  -6.303310577524
                          4        0.320861E-03                  -6.303324039248
                          5        0.202753E-03                  -6.303324055252
                          6        0.154250E-03                  -6.303324060412
                          7        0.533625E-04                  -6.303324067065
                          8        0.427815E-04                  -6.303324067499
                          9        0.386978E-04                  -6.303324068328
                         10        0.823710E-05                  -6.303324069109
                         11        0.521439E-05                  -6.303324069130
                         12        0.324508E-05                  -6.303324069139
                         13        0.184910E-05                  -6.303324069142
                         14        0.806600E-06                  -6.303324069144

 Energy components [Hartree]           Total Energy ::           -6.303324069144
                                        Band Energy ::           -1.507911890925
                                     Kinetic Energy ::            2.378966422948
                                   Potential Energy ::           -8.682290492092
                                      Virial (-V/T) ::            3.649606151789
                                        Core Energy ::          -10.078393638696
                                          XC Energy ::           -1.468428489773
                                     Coulomb Energy ::            5.243498059325
                       Total Pseudopotential Energy ::          -12.517382292730
                       Local Pseudopotential Energy ::          -13.874507132712
                    Nonlocal Pseudopotential Energy ::            1.357124839982
                                        Confinement ::            0.600222310862

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

                       1    alpha  0          1.000      -0.502073    -13.662110
                       1     beta  0          1.000      -0.468510    -12.748815
 
                       1    alpha  1          2.000      -0.188749     -5.136120
                       1     beta  1          1.000      -0.159830     -4.349204
 

 Total Electron Density at R=0:                                         0.000062

 Guess for atomic kind: Si

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                              14.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 2.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.526541E-01                  -3.659692963728
                          2        0.125823E-01                  -3.661785675622
                          3        0.408986E-04                  -3.661911567360
                          4        0.675570E-07                  -3.661911568709

 Energy components [Hartree]           Total Energy ::           -3.661911568709
                                        Band Energy ::           -0.941881516273
                                     Kinetic Energy ::            1.409736465412
                                   Potential Energy ::           -5.071648034121
                                      Virial (-V/T) ::            3.597585902439
                                        Core Energy ::           -5.690149137281
                                          XC Energy ::           -0.992569238249
                                     Coulomb Energy ::            3.020806806821
                       Total Pseudopotential Energy ::           -7.143143335066
                       Local Pseudopotential Energy ::           -8.006124475851
                    Nonlocal Pseudopotential Energy ::            0.862981140786
                                        Confinement ::            0.432577323720

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

                       1     0          2.000      -0.357276           -9.721984
 
                       1     1          2.000      -0.113664           -3.092965
 

 Total Electron Density at R=0:                                         0.000026

 Spin 1
 Re-scaling the density matrix to get the right number of electrons for spin 1
                  # Electrons              Trace(P)               Scaling factor
                          129               129.000                        1.000

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                          128               128.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     237
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         236653704276
  HFX_MEM_INFO| Number of sph. ERI's calculated:                      6297976503
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                  4279289800
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                   3573
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                      230
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         9.14
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             8
  HFX_MEM_INFO| Size of buffers [MiB]:                                         1
  HFX_MEM_INFO| Number of periodic image cells considered:                   117
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     370

     1 OT DIIS     0.15E+00   59.9     0.01660658      -242.1305509848 -2.42E+02
     2 OT DIIS     0.15E+00    4.5     0.02062285      -248.0329463276 -5.90E+00
     3 OT DIIS     0.15E+00    4.5     0.01423935      -249.8982652624 -1.87E+00
     4 OT DIIS     0.15E+00    4.4     0.00724259      -252.5250329288 -2.63E+00
     5 OT DIIS     0.15E+00    4.4     0.00421606      -253.1155798186 -5.91E-01
     6 OT DIIS     0.15E+00    4.4     0.00382916      -253.3995009488 -2.84E-01
     7 OT DIIS     0.15E+00    4.4     0.00280715      -253.6569848434 -2.57E-01
     8 OT DIIS     0.15E+00    4.4     0.00173889      -253.8076829178 -1.51E-01
     9 OT DIIS     0.15E+00    4.4     0.00154014      -253.8860174475 -7.83E-02
    10 OT DIIS     0.15E+00    4.4     0.00133332      -253.9693900671 -8.34E-02
    11 OT DIIS     0.15E+00    4.4     0.00123932      -254.0273024504 -5.79E-02
    12 OT DIIS     0.15E+00    4.4     0.00111903      -254.0871343609 -5.98E-02
    13 OT DIIS     0.15E+00    4.4     0.00093396      -254.1396616825 -5.25E-02
    14 OT DIIS     0.15E+00    4.4     0.00086762      -254.1781961858 -3.85E-02
    15 OT DIIS     0.15E+00    4.4     0.00080819      -254.2011128154 -2.29E-02
    16 OT DIIS     0.15E+00    4.4     0.00059751      -254.2344502385 -3.33E-02
    17 OT DIIS     0.15E+00    4.4     0.00052366      -254.2533092889 -1.89E-02
    18 OT DIIS     0.15E+00    4.4     0.00061577      -254.2554779472 -2.17E-03
    19 OT DIIS     0.15E+00    4.4     0.00037684      -254.2793113184 -2.38E-02
    20 OT DIIS     0.15E+00    4.4     0.00031875      -254.2873050868 -7.99E-03

  Leaving inner SCF loop after reaching    20 steps.


  Electronic density on regular grids:       -257.0000000000        0.0000000000
  Core density on regular grids:              256.9999999560       -0.0000000440
  Total charge density on r-space grids:       -0.0000000440
  Total charge density g-space grids:          -0.0000000440

  Overlap energy of the core charge distribution:               0.00000000042066
  Self energy of the core charge distribution:               -662.65438295973797
  Core Hamiltonian energy:                                    139.99902293540896
  Hartree energy:                                             346.04914685641984
  Exchange-correlation energy:                                -64.57726699328565
  Hartree-Fock Exchange energy:                               -13.10382492604108

  Total energy:                                              -254.28730508681517

  outer SCF iter =    1 RMS gradient =   0.32E-03 energy =       -254.2873050868

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    9.0     0.00050207      -254.2931785832 -5.87E-03
     2 OT DIIS     0.15E+00    4.4     0.00039143      -254.3001544347 -6.98E-03
     3 OT DIIS     0.15E+00    4.4     0.00030058      -254.3068267582 -6.67E-03
     4 OT DIIS     0.15E+00    4.4     0.00016506      -254.3115618606 -4.74E-03
     5 OT DIIS     0.15E+00    4.6     0.00011918      -254.3135067809 -1.94E-03
     6 OT DIIS     0.15E+00    4.4     0.00008312      -254.3146278266 -1.12E-03
     7 OT DIIS     0.15E+00    4.4     0.00006978      -254.3150821101 -4.54E-04
     8 OT DIIS     0.15E+00    4.4     0.00006267      -254.3154476859 -3.66E-04
     9 OT DIIS     0.15E+00    4.4     0.00005620      -254.3158818540 -4.34E-04
    10 OT DIIS     0.15E+00    4.4     0.00005245      -254.3162705653 -3.89E-04
    11 OT DIIS     0.15E+00    4.4     0.00005083      -254.3165538801 -2.83E-04
    12 OT DIIS     0.15E+00    4.4     0.00004936      -254.3167851272 -2.31E-04
    13 OT DIIS     0.15E+00    4.4     0.00004881      -254.3170356824 -2.51E-04
    14 OT DIIS     0.15E+00    4.4     0.00004861      -254.3171650562 -1.29E-04
    15 OT DIIS     0.15E+00    4.4     0.00004841      -254.3173237248 -1.59E-04
    16 OT DIIS     0.15E+00    4.4     0.00004794      -254.3176209730 -2.97E-04
    17 OT DIIS     0.15E+00    4.4     0.00004627      -254.3181587778 -5.38E-04
    18 OT DIIS     0.15E+00    4.4     0.00004200      -254.3188799340 -7.21E-04
    19 OT DIIS     0.15E+00    4.4     0.00003932      -254.3191840800 -3.04E-04
    20 OT DIIS     0.15E+00    4.4     0.00003562      -254.3196579157 -4.74E-04

  Leaving inner SCF loop after reaching    20 steps.


  Electronic density on regular grids:       -257.0000000000        0.0000000000
  Core density on regular grids:              256.9999999560       -0.0000000440
  Total charge density on r-space grids:       -0.0000000440
  Total charge density g-space grids:          -0.0000000440

  Overlap energy of the core charge distribution:               0.00000000042066
  Self energy of the core charge distribution:               -662.65438295973797
  Core Hamiltonian energy:                                    140.04145925609390
  Hartree energy:                                             346.00831645913104
  Exchange-correlation energy:                                -64.59633128655612
  Hartree-Fock Exchange energy:                               -13.11871938503835

  Total energy:                                              -254.31965791568689

  outer SCF iter =    2 RMS gradient =   0.36E-04 energy =       -254.3196579157

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    9.0     0.00003986      -254.3196501538  7.76E-06
     2 OT DIIS     0.15E+00    4.4     0.00003751      -254.3196958610 -4.57E-05
     3 OT DIIS     0.15E+00    4.4     0.00003546      -254.3197254330 -2.96E-05
     4 OT DIIS     0.15E+00    4.4     0.00003059      -254.3199069815 -1.82E-04
     5 OT DIIS     0.15E+00    4.4     0.00002648      -254.3200917142 -1.85E-04
     6 OT DIIS     0.15E+00    4.4     0.00002177      -254.3202597119 -1.68E-04
     7 OT DIIS     0.15E+00    4.4     0.00001661      -254.3203983201 -1.39E-04
     8 OT DIIS     0.15E+00    4.4     0.00001324      -254.3204553314 -5.70E-05
     9 OT DIIS     0.15E+00    4.4     0.00000992      -254.3204869907 -3.17E-05
    10 OT DIIS     0.15E+00    4.4     0.00000678      -254.3205084752 -2.15E-05
    11 OT DIIS     0.15E+00    4.4     0.00000534      -254.3205142412 -5.77E-06
    12 OT DIIS     0.15E+00    4.5     0.00000416      -254.3205169533 -2.71E-06
    13 OT DIIS     0.15E+00    4.6     0.00000300      -254.3205186752 -1.72E-06
    14 OT DIIS     0.15E+00    4.4     0.00000236      -254.3205193539 -6.79E-07
    15 OT DIIS     0.15E+00    4.4     0.00000198      -254.3205195923 -2.38E-07
    16 OT DIIS     0.15E+00    4.4     0.00000176      -254.3205197500 -1.58E-07
    17 OT DIIS     0.15E+00    4.4     0.00000151      -254.3205199413 -1.91E-07
    18 OT DIIS     0.15E+00    4.4     0.00000131      -254.3205201403 -1.99E-07
    19 OT DIIS     0.15E+00    4.4     0.00000121      -254.3205202626 -1.22E-07
    20 OT DIIS     0.15E+00    4.4     0.00000110      -254.3205203848 -1.22E-07

  Leaving inner SCF loop after reaching    20 steps.


  Electronic density on regular grids:       -257.0000000000        0.0000000000
  Core density on regular grids:              256.9999999560       -0.0000000440
  Total charge density on r-space grids:       -0.0000000440
  Total charge density g-space grids:          -0.0000000440

  Overlap energy of the core charge distribution:               0.00000000042066
  Self energy of the core charge distribution:               -662.65438295973797
  Core Hamiltonian energy:                                    140.04401182019200
  Hartree energy:                                             346.00563349870890
  Exchange-correlation energy:                                -64.59670844731249
  Hartree-Fock Exchange energy:                               -13.11907429703727

  Total energy:                                              -254.32052038476627

  outer SCF iter =    3 RMS gradient =   0.11E-05 energy =       -254.3205203848

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    9.0     0.00000094      -254.3205205813 -1.97E-07

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


  Electronic density on regular grids:       -257.0000000000        0.0000000000
  Core density on regular grids:              256.9999999560       -0.0000000440
  Total charge density on r-space grids:       -0.0000000440
  Total charge density g-space grids:          -0.0000000440

  Overlap energy of the core charge distribution:               0.00000000042066
  Self energy of the core charge distribution:               -662.65438295973797
  Core Hamiltonian energy:                                    140.04394294918592
  Hartree energy:                                             346.00569000088507
  Exchange-correlation energy:                                -64.59669882091343
  Hartree-Fock Exchange energy:                               -13.11907175113555

  Total energy:                                              -254.32052058129537

  outer SCF iter =    4 RMS gradient =   0.94E-06 energy =       -254.3205205813
  outer SCF loop converged in   4 iterations or   61 steps


  Integrated absolute spin density  :                               1.1286163538
  Ideal and single determinant S**2 :                    0.750000       0.751728

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     P        1         2.491804     2.491985     0.016211    -0.000181
       2     Si       2         2.007735     1.994226    -0.001961     0.013510
       3     Si       2         2.007368     1.994066    -0.001434     0.013302
       4     Si       2         2.007305     1.994328    -0.001632     0.012977
       5     Si       2         2.006210     1.997216    -0.003427     0.008994
       6     Si       2         2.006464     1.997376    -0.003841     0.009088
       7     Si       2         2.006416     1.997487    -0.003903     0.008929
       8     Si       2         2.003472     1.998813    -0.002285     0.004659
       9     Si       2         1.997728     1.999698     0.002574    -0.001970
      10     Si       2         2.035013     1.948792     0.016195     0.086221
      11     Si       2         2.013165     1.990151    -0.003316     0.023014
      12     Si       2         2.012474     1.990007    -0.002482     0.022467
      13     Si       2         2.005818     1.997066    -0.002884     0.008752
      14     Si       2         2.006108     1.997258    -0.003366     0.008849
      15     Si       2         2.001343     1.996498     0.002159     0.004845
      16     Si       2         2.012715     1.989795    -0.002510     0.022920
      17     Si       2         1.997510     1.999595     0.002895    -0.002085
      18     Si       2         2.012946     1.990497    -0.003442     0.022449
      19     Si       2         2.012451     1.990200    -0.002651     0.022251
      20     Si       2         2.033950     1.948769     0.017281     0.085180
      21     Si       2         2.006203     1.997287    -0.003491     0.008916
      22     Si       2         2.001908     1.997578     0.000514     0.004330
      23     Si       2         2.006892     1.997236    -0.004128     0.009656
      24     Si       2         2.012826     1.990718    -0.003544     0.022108
      25     Si       2         2.007921     1.990491     0.001588     0.017430
      26     Si       2         2.007309     1.994056    -0.001365     0.013252
      27     Si       2         2.002932     1.998279    -0.001211     0.004653
      28     Si       2         2.007813     1.994427    -0.002239     0.013386
      29     Si       2         2.006632     1.997501    -0.004133     0.009131
      30     Si       2         2.001934     1.997395     0.000671     0.004539
      31     Si       2         2.001382     1.997136     0.001482     0.004246
      32     Si       2         2.007988     1.994617    -0.002605     0.013371
      33     Si       2         1.998108     1.999931     0.001961    -0.001823
      34     Si       2         2.013309     1.990357    -0.003666     0.022952
      35     Si       2         2.035973     1.948291     0.015736     0.087681
      36     Si       2         2.012606     1.990485    -0.003091     0.022120
      37     Si       2         2.001153     1.996768     0.002079     0.004385
      38     Si       2         2.005694     1.997061    -0.002755     0.008633
      39     Si       2         2.006538     1.997625    -0.004163     0.008914
      40     Si       2         2.013657     1.990326    -0.003984     0.023331
      41     Si       2         2.007257     1.990632     0.002111     0.016624
      42     Si       2         2.007052     1.994062    -0.001114     0.012990
      43     Si       2         2.007633     1.993800    -0.001432     0.013833
      44     Si       2         2.003344     1.998962    -0.002307     0.004382
      45     Si       2         2.001818     1.997240     0.000942     0.004578
      46     Si       2         2.006440     1.997793    -0.004233     0.008647
      47     Si       2         2.001571     1.997022     0.001408     0.004549
      48     Si       2         2.008107     1.994520    -0.002626     0.013587
      49     Si       2         2.007845     1.991053     0.001102     0.016792
      50     Si       2         2.003115     1.998793    -0.001909     0.004322
      51     Si       2         2.007905     1.994378    -0.002283     0.013528
      52     Si       2         2.007225     1.994143    -0.001368     0.013081
      53     Si       2         2.001381     1.997194     0.001425     0.004187
      54     Si       2         2.001621     1.997146     0.001233     0.004476
      55     Si       2         2.005835     1.997067    -0.002903     0.008768
      56     Si       2         2.007952     1.994313    -0.002265     0.013639
      57     Si       2         1.999406     1.999906     0.000688    -0.000500
      58     Si       2         2.012690     1.990588    -0.003278     0.022102
      59     Si       2         2.013121     1.989481    -0.002602     0.023640
      60     Si       2         2.012683     1.990778    -0.003462     0.021905
      61     Si       2         2.001174     1.996893     0.001933     0.004281
      62     Si       2         2.001042     1.996791     0.002168     0.004251
      63     Si       2         2.001889     1.997448     0.000663     0.004441
      64     Si       2         2.035120     1.948605     0.016275     0.086515
 # Total charge and spin      129.000000   128.000000    -0.000000     1.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       P      1       5.000    2.569   2.527            0.042     -0.096
      2       Si     2       4.000    2.008   1.996            0.012     -0.005
      3       Si     2       4.000    2.008   1.996            0.012     -0.005
      4       Si     2       4.000    2.008   1.996            0.012     -0.005
      5       Si     2       4.000    2.008   1.993            0.014     -0.001
      6       Si     2       4.000    2.007   1.993            0.014     -0.001
      7       Si     2       4.000    2.007   1.993            0.014     -0.001
      8       Si     2       4.000    2.003   1.998            0.004     -0.001
      9       Si     2       4.000    2.002   2.000            0.002     -0.002
     10       Si     2       4.000    2.003   1.943            0.060      0.054
     11       Si     2       4.000    2.011   1.991            0.020     -0.003
     12       Si     2       4.000    2.011   1.992            0.020     -0.003
     13       Si     2       4.000    2.007   1.993            0.014     -0.001
     14       Si     2       4.000    2.007   1.993            0.014     -0.001
     15       Si     2       4.000    2.004   1.997            0.008     -0.001
     16       Si     2       4.000    2.011   1.992            0.019     -0.003
     17       Si     2       4.000    2.002   2.000            0.001     -0.002
     18       Si     2       4.000    2.011   1.992            0.019     -0.003
     19       Si     2       4.000    2.011   1.992            0.019     -0.002
     20       Si     2       4.000    2.003   1.943            0.060      0.054
     21       Si     2       4.000    2.007   1.993            0.014     -0.001
     22       Si     2       4.000    2.004   1.997            0.007     -0.001
     23       Si     2       4.000    2.008   1.993            0.014     -0.001
     24       Si     2       4.000    2.011   1.992            0.019     -0.002
     25       Si     2       4.000    2.010   1.990            0.020     -0.000
     26       Si     2       4.000    2.008   1.996            0.012     -0.005
     27       Si     2       4.000    2.003   1.998            0.004     -0.001
     28       Si     2       4.000    2.008   1.996            0.012     -0.005
     29       Si     2       4.000    2.008   1.993            0.014     -0.001
     30       Si     2       4.000    2.004   1.997            0.008     -0.001
     31       Si     2       4.000    2.004   1.997            0.007     -0.001
     32       Si     2       4.000    2.008   1.996            0.012     -0.005
     33       Si     2       4.000    2.002   2.000            0.001     -0.002
     34       Si     2       4.000    2.011   1.992            0.020     -0.003
     35       Si     2       4.000    2.003   1.943            0.061      0.054
     36       Si     2       4.000    2.011   1.992            0.019     -0.002
     37       Si     2       4.000    2.004   1.997            0.008     -0.001
     38       Si     2       4.000    2.007   1.994            0.014     -0.001
     39       Si     2       4.000    2.007   1.993            0.014     -0.001
     40       Si     2       4.000    2.011   1.991            0.020     -0.003
     41       Si     2       4.000    2.010   1.990            0.020     -0.000
     42       Si     2       4.000    2.008   1.996            0.012     -0.005
     43       Si     2       4.000    2.008   1.996            0.012     -0.005
     44       Si     2       4.000    2.003   1.999            0.004     -0.001
     45       Si     2       4.000    2.004   1.997            0.008     -0.001
     46       Si     2       4.000    2.007   1.994            0.014     -0.001
     47       Si     2       4.000    2.004   1.997            0.008     -0.001
     48       Si     2       4.000    2.008   1.996            0.012     -0.005
     49       Si     2       4.000    2.010   1.990            0.020     -0.000
     50       Si     2       4.000    2.003   1.999            0.004     -0.001
     51       Si     2       4.000    2.008   1.996            0.012     -0.005
     52       Si     2       4.000    2.008   1.996            0.012     -0.005
     53       Si     2       4.000    2.004   1.997            0.007     -0.001
     54       Si     2       4.000    2.004   1.997            0.008     -0.001
     55       Si     2       4.000    2.007   1.993            0.014     -0.001
     56       Si     2       4.000    2.008   1.996            0.012     -0.005
     57       Si     2       4.000    2.001   2.000            0.001     -0.001
     58       Si     2       4.000    2.011   1.992            0.019     -0.002
     59       Si     2       4.000    2.011   1.991            0.020     -0.003
     60       Si     2       4.000    2.011   1.992            0.019     -0.002
     61       Si     2       4.000    2.004   1.997            0.007     -0.001
     62       Si     2       4.000    2.004   1.997            0.007     -0.001
     63       Si     2       4.000    2.004   1.997            0.008     -0.001
     64       Si     2       4.000    2.003   1.943            0.061      0.054

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

 Calculation of EPR hyperfine coupling tensors
 -------------------------------------------------------------------------------
    1 P   31    17.2514409015 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0675289551         0.0371280937         0.0296323681
     A_ani [Mhz]         0.0371280937        -0.0310981093        -0.0548127124
                         0.0296323681        -0.0548127124        -0.0364308458
    2 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0132201452        -0.1327771834         0.0941686599
     A_ani [Mhz]        -0.1327771834         0.0162711972         0.0926332403
                         0.0941686599         0.0926332403        -0.0294913424
    3 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0290601546         0.0946425830         0.0967693499
     A_ani [Mhz]         0.0946425830         0.0121167341        -0.1257205147
                         0.0967693499        -0.1257205147         0.0169434205
    4 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0097869998         0.0936911620        -0.1256210161
     A_ani [Mhz]         0.0936911620        -0.0287982344         0.0879138074
                        -0.1256210161         0.0879138074         0.0190112346
    5 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1350819342         0.0034662088        -0.0053538303
     A_ani [Mhz]         0.0034662088         0.0666137422        -0.1511013326
                        -0.0053538303        -0.1511013326         0.0684681920
    6 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0502391123         0.0034484742        -0.1509536244
     A_ani [Mhz]         0.0034484742        -0.1147080256         0.0038998157
                        -0.1509536244         0.0038998157         0.0644689133
    7 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0505400834        -0.1583979142         0.0007335077
     A_ani [Mhz]        -0.1583979142         0.0657106919         0.0016055882
                         0.0007335077         0.0016055882        -0.1162507753
    8 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0019623384        -0.0260028967        -0.0196145719
     A_ani [Mhz]        -0.0260028967        -0.0017546894        -0.0231419612
                        -0.0196145719        -0.0231419612         0.0037170278
    9 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0229892912         0.0071684837         0.0027768623
     A_ani [Mhz]         0.0071684837         0.0367644830         0.0038898022
                         0.0027768623         0.0038898022        -0.0597537742
   10 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0023585738        -0.4262876128         0.4184407774
     A_ani [Mhz]        -0.4262876128         0.0007970963         0.4083538568
                         0.4184407774         0.4083538568         0.0015614774
   11 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0108083689         0.0925420938         0.0025858921
     A_ani [Mhz]         0.0925420938        -0.0228565185        -0.0839022981
                         0.0025858921        -0.0839022981         0.0120481496
   12 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0228895647         0.0930179223        -0.0854643936
     A_ani [Mhz]         0.0930179223         0.0075505897         0.0047130100
                        -0.0854643936         0.0047130100         0.0153389750
   13 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1251507213        -0.0005524500        -0.0056284296
     A_ani [Mhz]        -0.0005524500         0.0624436059         0.1476940442
                        -0.0056284296         0.1476940442         0.0627071155
   14 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0544052228         0.0004648442         0.1490144526
     A_ani [Mhz]         0.0004648442        -0.1232044997        -0.0065275028
                         0.1490144526        -0.0065275028         0.0687992769
   15 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0224778465         0.0527644961         0.0121984957
     A_ani [Mhz]         0.0527644961         0.0353303660         0.0142566486
                         0.0121984957         0.0142566486        -0.0578082126
   16 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0113677328         0.0000883749        -0.0809431194
     A_ani [Mhz]         0.0000883749         0.0067883676        -0.0799002392
                        -0.0809431194        -0.0799002392        -0.0181561003
   17 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0269585101        -0.0004243890         0.0089722512
     A_ani [Mhz]        -0.0004243890        -0.0573357747         0.0049030549
                         0.0089722512         0.0049030549         0.0303772646
   18 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0276852250        -0.0984502934         0.0919646561
     A_ani [Mhz]        -0.0984502934         0.0147136633         0.0101123612
                         0.0919646561         0.0101123612         0.0129715617
   19 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0158451813         0.0015377877         0.0907451723
     A_ani [Mhz]         0.0015377877         0.0104079900        -0.0738225696
                         0.0907451723        -0.0738225696        -0.0262531713
   20 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0028573716         0.4133015748        -0.4204872408
     A_ani [Mhz]         0.4133015748        -0.0019607614         0.4062649425
                        -0.4204872408         0.4062649425        -0.0008966102
   21 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1236950668        -0.0040973129         0.0068331034
     A_ani [Mhz]        -0.0040973129         0.0603902483         0.1426524479
                         0.0068331034         0.1426524479         0.0633048186
   22 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0222960705         0.0079303394         0.0502585887
     A_ani [Mhz]         0.0079303394        -0.0532102920         0.0217769101
                         0.0502585887         0.0217769101         0.0309142214
   23 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0571187385         0.1540032209        -0.0075067331
     A_ani [Mhz]         0.1540032209         0.0641484894        -0.0007698326
                        -0.0075067331        -0.0007698326        -0.1212672279
   24 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0094413405        -0.0903672338         0.0000398358
     A_ani [Mhz]        -0.0903672338        -0.0216662747        -0.0846630309
                         0.0000398358        -0.0846630309         0.0122249342
   25 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1484823645         0.0053601421         0.0030461957
     A_ani [Mhz]         0.0053601421         0.0708507681         0.0102829521
                         0.0030461957         0.0102829521         0.0776315964
   26 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0138315198        -0.0934889523         0.1257543711
     A_ani [Mhz]        -0.0934889523        -0.0322662890         0.0896660443
                         0.1257543711         0.0896660443         0.0184347691
   27 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0004235058         0.0283337034         0.0156441190
     A_ani [Mhz]         0.0283337034         0.0000811310        -0.0293059609
                         0.0156441190        -0.0293059609        -0.0005046368
   28 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0178677975         0.1260274910        -0.0969068988
     A_ani [Mhz]         0.1260274910         0.0147574879         0.0876835640
                        -0.0969068988         0.0876835640        -0.0326252854
   29 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1367953170         0.0003742350         0.0064268303
     A_ani [Mhz]         0.0003742350         0.0652402264        -0.1492745295
                         0.0064268303        -0.1492745295         0.0715550906
   30 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0179901398        -0.0046786355        -0.0621926226
     A_ani [Mhz]        -0.0046786355        -0.0497549594         0.0100770706
                        -0.0621926226         0.0100770706         0.0317648196
   31 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0186042150        -0.0499047394        -0.0132598556
     A_ani [Mhz]        -0.0499047394         0.0322852999         0.0140335219
                        -0.0132598556         0.0140335219        -0.0508895148
   32 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0332948211        -0.0911886377        -0.0896689396
     A_ani [Mhz]        -0.0911886377         0.0167791987        -0.1237711691
                        -0.0896689396        -0.1237711691         0.0165156225
   33 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0646810474         0.0002909433        -0.0009762937
     A_ani [Mhz]         0.0002909433         0.0310403795         0.0047833061
                        -0.0009762937         0.0047833061         0.0336406679
   34 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0127232665        -0.0976195429         0.0118843870
     A_ani [Mhz]        -0.0976195429        -0.0268405724         0.0837290390
                         0.0118843870         0.0837290390         0.0141173059
   35 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0135799468         0.4223041442         0.4213842300
     A_ani [Mhz]         0.4223041442         0.0076974733        -0.3936460953
                         0.4213842300        -0.3936460953         0.0058824735
   36 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0142183607         0.0101620472        -0.0852135985
     A_ani [Mhz]         0.0101620472         0.0136921726         0.0834143612
                        -0.0852135985         0.0834143612        -0.0279105334
   37 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0528069612         0.0065006136         0.0137951576
     A_ani [Mhz]         0.0065006136         0.0272564137         0.0573433273
                         0.0137951576         0.0573433273         0.0255505475
   38 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0497217527        -0.0018751242         0.1485355743
     A_ani [Mhz]        -0.0018751242        -0.1174822232         0.0058739936
                         0.1485355743         0.0058739936         0.0677604706
   39 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0483632245         0.1552392412         0.0022138557
     A_ani [Mhz]         0.1552392412         0.0679832944        -0.0029326896
                         0.0022138557        -0.0029326896        -0.1163465190
   40 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0254795684        -0.0898534853        -0.0799806654
     A_ani [Mhz]        -0.0898534853         0.0128771518         0.0111448004
                        -0.0799806654         0.0111448004         0.0126024166
   41 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0581812910        -0.0066230611         0.0021624903
     A_ani [Mhz]        -0.0066230611        -0.1325096876         0.0209818458
                         0.0021624903         0.0209818458         0.0743283966
   42 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0345039899        -0.1005126985         0.0957220635
     A_ani [Mhz]        -0.1005126985         0.0152131911         0.1202497715
                         0.0957220635         0.1202497715         0.0192907988
   43 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0201186442         0.1335709336         0.0891274260
     A_ani [Mhz]         0.1335709336         0.0123201392        -0.0936195541
                         0.0891274260        -0.0936195541        -0.0324387834
   44 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0030976601         0.0232100294        -0.0235403136
     A_ani [Mhz]         0.0232100294         0.0015521206         0.0138820755
                        -0.0235403136         0.0138820755        -0.0046497807
   45 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0596455147        -0.0106554559         0.0137893188
     A_ani [Mhz]        -0.0106554559         0.0289119825        -0.0542933953
                         0.0137893188        -0.0542933953         0.0307335322
   46 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0498746411         0.0045360830        -0.1547626480
     A_ani [Mhz]         0.0045360830        -0.1127319479         0.0005681781
                        -0.1547626480         0.0005681781         0.0628573068
   47 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0166257192        -0.0555869105         0.0173885111
     A_ani [Mhz]        -0.0555869105         0.0332468763        -0.0068065497
                         0.0173885111        -0.0068065497        -0.0498725954
   48 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0151441059        -0.0901792911        -0.1261192924
     A_ani [Mhz]        -0.0901792911        -0.0324312466        -0.0864649165
                        -0.1261192924        -0.0864649165         0.0172871406
   49 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0687034110         0.0037379629         0.0082316722
     A_ani [Mhz]         0.0037379629         0.0664857841         0.0167334869
                         0.0082316722         0.0167334869        -0.1351891951
   50 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0006709007        -0.0273149168         0.0225511818
     A_ani [Mhz]        -0.0273149168        -0.0033402569         0.0134390345
                         0.0225511818         0.0134390345         0.0040111576
   51 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0198084898         0.0950461738         0.1307588764
     A_ani [Mhz]         0.0950461738        -0.0320310374        -0.0961801408
                         0.1307588764        -0.0961801408         0.0122225476
   52 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0371479788         0.0945231614        -0.1010392540
     A_ani [Mhz]         0.0945231614         0.0207896254         0.1267160037
                        -0.1010392540         0.1267160037         0.0163583534
   53 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0607995021         0.0067698800        -0.0136692042
     A_ani [Mhz]         0.0067698800         0.0297978432        -0.0553053748
                        -0.0136692042        -0.0553053748         0.0310016589
   54 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0204938959         0.0149018803        -0.0545028430
     A_ani [Mhz]         0.0149018803        -0.0573496223        -0.0123385067
                        -0.0545028430        -0.0123385067         0.0368557265
   55 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0496173536        -0.1554146778         0.0026575323
     A_ani [Mhz]        -0.1554146778         0.0641418709        -0.0000115753
                         0.0026575323        -0.0000115753        -0.1137592245
   56 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0180609980        -0.1292233958        -0.0925511505
     A_ani [Mhz]        -0.1292233958         0.0152662135        -0.0903937077
                        -0.0925511505        -0.0903937077        -0.0333272114
   57 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0001568407        -0.0000427712         0.0088476866
     A_ani [Mhz]        -0.0000427712         0.0020294030        -0.0062922756
                         0.0088476866        -0.0062922756        -0.0021862437
   58 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0085775077        -0.0101623837         0.0902126118
     A_ani [Mhz]        -0.0101623837         0.0115874213         0.0824267190
                         0.0902126118         0.0824267190        -0.0201649290
   59 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0303500091         0.0849986188         0.0903291939
     A_ani [Mhz]         0.0849986188         0.0182937336         0.0043329374
                         0.0903291939         0.0043329374         0.0120562755
   60 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0118684868         0.0853557764        -0.0074236794
     A_ani [Mhz]         0.0853557764        -0.0289521847         0.0908596263
                        -0.0074236794         0.0908596263         0.0170836978
   61 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0534119537        -0.0103565141        -0.0144521938
     A_ani [Mhz]        -0.0103565141         0.0275699737         0.0506434553
                        -0.0144521938         0.0506434553         0.0258419799
   62 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0181060320        -0.0213955325         0.0513512398
     A_ani [Mhz]        -0.0213955325        -0.0497854345        -0.0175152752
                         0.0513512398        -0.0175152752         0.0316794025
   63 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0164817078         0.0466187992        -0.0155362775
     A_ani [Mhz]         0.0466187992         0.0353955085        -0.0156184246
                        -0.0155362775        -0.0156184246        -0.0518772163
   64 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0114951951        -0.4200605915        -0.4177427319
     A_ani [Mhz]        -0.4200605915         0.0075437408        -0.4014597755
                        -0.4177427319        -0.4014597755         0.0039514543

  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:       678281369712
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                   16684731912
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:        16684731912
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -254.320520608803406


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -254.3205206088
  Internal Pressure [bar]    =      7026.5473859490
  Used time                  =              404.480
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                             1283.332
 CELL| Vector a [angstrom]:      10.867     0.000     0.000    |a| =      10.867
 CELL| Vector b [angstrom]:      -0.000    10.867     0.000    |b| =      10.867
 CELL| Vector c [angstrom]:       0.000     0.000    10.867    |c| =      10.867
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.001
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:          71076          cutoff [a.u.]          175.00
 count for grid        2:         204668          cutoff [a.u.]           58.33
 count for grid        3:         166714          cutoff [a.u.]           19.44
 count for grid        4:          75284          cutoff [a.u.]            6.48
 total gridlevel count  :         517742

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    175.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -62      62                Points:         125
 PW_GRID|   Bounds   2            -62      62                Points:         125
 PW_GRID|   Bounds   3            -62      62                Points:         125
 PW_GRID| Volume element (a.u.^3)  0.4434E-02     Volume (a.u.^3)      8660.3542
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            40690.1       40750       40625
 PW_GRID|   G-Rays                                 325.5         326         325
 PW_GRID|   Real Space Points                    40690.1       46875       31250

 PW_GRID| Information for grid number                                          6
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     58.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.2320E-01     Volume (a.u.^3)      8660.3542
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             7776.0        7920        7704
 PW_GRID|   G-Rays                                 108.0         110         107
 PW_GRID|   Real Space Points                     7776.0       10368        5184

 PW_GRID| Information for grid number                                          7
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     19.4
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.9504E-01     Volume (a.u.^3)      8660.3542
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1898.4        2115        1710
 PW_GRID|   G-Rays                                  42.2          47          38
 PW_GRID|   Real Space Points                     1898.4        2160        1575

 PW_GRID| Information for grid number                                          8
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.5
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.6265         Volume (a.u.^3)      8660.3542
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1            -62      62                Points:         125
 RS_GRID|   Bounds   2            -62      62                Points:         125
 RS_GRID|   Bounds   3            -62      62                Points:         125
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         26
 RS_GRID| Real space distribution over                                  8 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         26
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  72.8          73          72
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  67.6          68          67

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                        129
 Number of occupied orbitals:                                                129
 Number of molecular orbitals:                                               129

 Spin 2

 Number of electrons:                                                        128
 Number of occupied orbitals:                                                128
 Number of molecular orbitals:                                               128

 Number of orbital functions:                                                832
 Number of independent orbital functions:                                    832

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

  ASPC order: 0

  B(1) =   1.000000

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

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     438
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         247013001241
  HFX_MEM_INFO| Number of sph. ERI's calculated:                      6353942183
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                  4568766767
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                   3979
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                      232
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         8.76
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             8
  HFX_MEM_INFO| Size of buffers [MiB]:                                         1
  HFX_MEM_INFO| Number of periodic image cells considered:                   117
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     447

     1 OT DIIS     0.15E+00   60.6     0.00012087      -254.3189188502 -2.54E+02
     2 OT DIIS     0.15E+00    5.3     0.00008369      -254.3193133802 -3.95E-04
     3 OT DIIS     0.15E+00    5.3     0.00002751      -254.3196725701 -3.59E-04
     4 OT DIIS     0.15E+00    5.3     0.00001205      -254.3196871426 -1.46E-05
     5 OT DIIS     0.15E+00    5.3     0.00000940      -254.3196919903 -4.85E-06
     6 OT DIIS     0.15E+00    5.3     0.00000643      -254.3196981671 -6.18E-06
     7 OT DIIS     0.15E+00    5.3     0.00000356      -254.3197026724 -4.51E-06
     8 OT DIIS     0.15E+00    5.3     0.00000238      -254.3197038602 -1.19E-06
     9 OT DIIS     0.15E+00    5.3     0.00000197      -254.3197042627 -4.03E-07
    10 OT DIIS     0.15E+00    5.3     0.00000165      -254.3197044825 -2.20E-07
    11 OT DIIS     0.15E+00    5.3     0.00000143      -254.3197047348 -2.52E-07
    12 OT DIIS     0.15E+00    5.3     0.00000120      -254.3197050301 -2.95E-07
    13 OT DIIS     0.15E+00    5.5     0.00000101      -254.3197052363 -2.06E-07
    14 OT DIIS     0.15E+00    5.3     0.00000080      -254.3197054131 -1.77E-07

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:       -256.9999999998        0.0000000002
  Core density on regular grids:              256.9999999562       -0.0000000438
  Total charge density on r-space grids:       -0.0000000437
  Total charge density g-space grids:          -0.0000000437

  Overlap energy of the core charge distribution:               0.00000000041022
  Self energy of the core charge distribution:               -662.65438295973797
  Core Hamiltonian energy:                                    139.96973184590297
  Hartree energy:                                             346.05144949521110
  Exchange-correlation energy:                                -64.57597935871398
  Hartree-Fock Exchange energy:                               -13.11052443618242

  Total energy:                                              -254.31970541311011

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =       -254.3197054131
  outer SCF loop converged in   1 iterations or   14 steps


  Integrated absolute spin density  :                               1.1337168829
  Ideal and single determinant S**2 :                    0.750000       0.751671

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     P        1         2.491941     2.493423     0.014635    -0.001482
       2     Si       2         2.008082     1.993585    -0.001668     0.014497
       3     Si       2         2.008080     1.993718    -0.001797     0.014362
       4     Si       2         2.008247     1.993705    -0.001952     0.014542
       5     Si       2         2.006102     1.997284    -0.003386     0.008818
       6     Si       2         2.006001     1.997221    -0.003222     0.008780
       7     Si       2         2.006033     1.997301    -0.003334     0.008732
       8     Si       2         2.002579     1.998170    -0.000749     0.004408
       9     Si       2         1.998838     1.999510     0.001652    -0.000673
      10     Si       2         2.036657     1.947706     0.015637     0.088951
      11     Si       2         2.012173     1.990762    -0.002935     0.021411
      12     Si       2         2.012204     1.990700    -0.002904     0.021503
      13     Si       2         2.005925     1.997207    -0.003133     0.008718
      14     Si       2         2.006098     1.997372    -0.003470     0.008726
      15     Si       2         2.001473     1.997482     0.001045     0.003990
      16     Si       2         2.012151     1.990742    -0.002893     0.021408
      17     Si       2         1.998751     1.999481     0.001767    -0.000730
      18     Si       2         2.012272     1.990758    -0.003030     0.021514
      19     Si       2         2.012084     1.990700    -0.002784     0.021383
      20     Si       2         2.036685     1.947599     0.015716     0.089086
      21     Si       2         2.005951     1.997291    -0.003242     0.008661
      22     Si       2         2.001331     1.997375     0.001294     0.003955
      23     Si       2         2.005933     1.997221    -0.003154     0.008711
      24     Si       2         2.012227     1.990796    -0.003023     0.021431
      25     Si       2         2.006826     1.991821     0.001352     0.015005
      26     Si       2         2.008125     1.993626    -0.001750     0.014499
      27     Si       2         2.002672     1.998214    -0.000887     0.004458
      28     Si       2         2.008057     1.993583    -0.001640     0.014475
      29     Si       2         2.006033     1.997255    -0.003288     0.008778
      30     Si       2         2.001528     1.997535     0.000937     0.003992
      31     Si       2         2.001309     1.997407     0.001285     0.003902
      32     Si       2         2.008125     1.993712    -0.001836     0.014413
      33     Si       2         1.998695     1.999472     0.001832    -0.000777
      34     Si       2         2.012157     1.990835    -0.002992     0.021321
      35     Si       2         2.036768     1.947448     0.015784     0.089320
      36     Si       2         2.012155     1.990727    -0.002882     0.021427
      37     Si       2         2.001464     1.997460     0.001076     0.004005
      38     Si       2         2.005973     1.997295    -0.003268     0.008679
      39     Si       2         2.006053     1.997309    -0.003361     0.008744
      40     Si       2         2.012289     1.990690    -0.002980     0.021599
      41     Si       2         2.006818     1.991849     0.001334     0.014969
      42     Si       2         2.008095     1.993637    -0.001732     0.014457
      43     Si       2         2.008105     1.993667    -0.001772     0.014437
      44     Si       2         2.002777     1.998285    -0.001061     0.004492
      45     Si       2         2.001417     1.997442     0.001141     0.003974
      46     Si       2         2.005969     1.997251    -0.003220     0.008718
      47     Si       2         2.001363     1.997466     0.001170     0.003897
      48     Si       2         2.008150     1.993656    -0.001806     0.014495
      49     Si       2         2.006980     1.991997     0.001022     0.014983
      50     Si       2         2.002737     1.998235    -0.000972     0.004502
      51     Si       2         2.008163     1.993612    -0.001775     0.014551
      52     Si       2         2.008281     1.993771    -0.002052     0.014510
      53     Si       2         2.001383     1.997454     0.001163     0.003929
      54     Si       2         2.001406     1.997509     0.001085     0.003896
      55     Si       2         2.005943     1.997295    -0.003238     0.008648
      56     Si       2         2.008192     1.993692    -0.001884     0.014500
      57     Si       2         2.000553     1.999667    -0.000221     0.000886
      58     Si       2         2.012062     1.990718    -0.002780     0.021344
      59     Si       2         2.012357     1.990739    -0.003096     0.021618
      60     Si       2         2.012308     1.990827    -0.003135     0.021482
      61     Si       2         2.001448     1.997523     0.001028     0.003925
      62     Si       2         2.001348     1.997395     0.001257     0.003953
      63     Si       2         2.001305     1.997399     0.001297     0.003906
      64     Si       2         2.036794     1.947412     0.015794     0.089383
 # Total charge and spin      129.000000   128.000000    -0.000000     1.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       P      1       5.000    2.570   2.528            0.042     -0.098
      2       Si     2       4.000    2.009   1.996            0.013     -0.005
      3       Si     2       4.000    2.009   1.996            0.013     -0.005
      4       Si     2       4.000    2.009   1.996            0.013     -0.005
      5       Si     2       4.000    2.007   1.993            0.014     -0.001
      6       Si     2       4.000    2.007   1.993            0.014     -0.001
      7       Si     2       4.000    2.007   1.993            0.014     -0.001
      8       Si     2       4.000    2.003   1.998            0.004     -0.001
      9       Si     2       4.000    2.002   2.000            0.002     -0.003
     10       Si     2       4.000    2.004   1.942            0.062      0.054
     11       Si     2       4.000    2.010   1.992            0.018     -0.002
     12       Si     2       4.000    2.010   1.992            0.018     -0.002
     13       Si     2       4.000    2.007   1.993            0.014     -0.001
     14       Si     2       4.000    2.007   1.993            0.014     -0.001
     15       Si     2       4.000    2.004   1.997            0.007     -0.001
     16       Si     2       4.000    2.010   1.992            0.018     -0.002
     17       Si     2       4.000    2.002   2.000            0.002     -0.003
     18       Si     2       4.000    2.010   1.992            0.018     -0.002
     19       Si     2       4.000    2.010   1.992            0.018     -0.002
     20       Si     2       4.000    2.004   1.942            0.062      0.054
     21       Si     2       4.000    2.007   1.993            0.014     -0.001
     22       Si     2       4.000    2.004   1.997            0.007     -0.001
     23       Si     2       4.000    2.007   1.993            0.014     -0.001
     24       Si     2       4.000    2.010   1.992            0.018     -0.002
     25       Si     2       4.000    2.009   1.991            0.018     -0.001
     26       Si     2       4.000    2.009   1.996            0.013     -0.005
     27       Si     2       4.000    2.003   1.998            0.004     -0.001
     28       Si     2       4.000    2.009   1.996            0.013     -0.005
     29       Si     2       4.000    2.007   1.993            0.014     -0.001
     30       Si     2       4.000    2.004   1.997            0.007     -0.001
     31       Si     2       4.000    2.004   1.997            0.007     -0.001
     32       Si     2       4.000    2.009   1.996            0.013     -0.005
     33       Si     2       4.000    2.002   2.000            0.002     -0.003
     34       Si     2       4.000    2.010   1.992            0.018     -0.002
     35       Si     2       4.000    2.004   1.942            0.062      0.054
     36       Si     2       4.000    2.010   1.992            0.018     -0.002
     37       Si     2       4.000    2.004   1.997            0.007     -0.001
     38       Si     2       4.000    2.007   1.993            0.014     -0.001
     39       Si     2       4.000    2.007   1.993            0.014     -0.001
     40       Si     2       4.000    2.010   1.992            0.018     -0.002
     41       Si     2       4.000    2.009   1.991            0.018     -0.001
     42       Si     2       4.000    2.009   1.996            0.013     -0.005
     43       Si     2       4.000    2.009   1.996            0.013     -0.005
     44       Si     2       4.000    2.003   1.998            0.004     -0.001
     45       Si     2       4.000    2.004   1.997            0.007     -0.001
     46       Si     2       4.000    2.007   1.993            0.014     -0.001
     47       Si     2       4.000    2.004   1.997            0.007     -0.001
     48       Si     2       4.000    2.009   1.996            0.013     -0.005
     49       Si     2       4.000    2.009   1.991            0.018     -0.001
     50       Si     2       4.000    2.003   1.998            0.004     -0.001
     51       Si     2       4.000    2.009   1.996            0.013     -0.005
     52       Si     2       4.000    2.009   1.996            0.013     -0.005
     53       Si     2       4.000    2.004   1.997            0.007     -0.001
     54       Si     2       4.000    2.004   1.997            0.007     -0.001
     55       Si     2       4.000    2.007   1.993            0.014     -0.001
     56       Si     2       4.000    2.009   1.996            0.013     -0.005
     57       Si     2       4.000    2.001   2.000            0.002     -0.001
     58       Si     2       4.000    2.010   1.992            0.018     -0.002
     59       Si     2       4.000    2.010   1.992            0.018     -0.002
     60       Si     2       4.000    2.010   1.992            0.018     -0.002
     61       Si     2       4.000    2.004   1.997            0.007     -0.001
     62       Si     2       4.000    2.004   1.997            0.007     -0.001
     63       Si     2       4.000    2.004   1.997            0.007     -0.001
     64       Si     2       4.000    2.004   1.942            0.062      0.054

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

 Calculation of EPR hyperfine coupling tensors
 -------------------------------------------------------------------------------
    1 P   31    17.2514409015 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0142507872        -0.0015207854        -0.0083181339
     A_ani [Mhz]        -0.0015207854        -0.0038474664        -0.0080282552
                        -0.0083181339        -0.0080282552        -0.0104033207
    2 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0180708429        -0.1374609791         0.0980313129
     A_ani [Mhz]        -0.1374609791         0.0186158498         0.0972763829
                         0.0980313129         0.0972763829        -0.0366866927
    3 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0377830368         0.0968027132         0.0973033339
     A_ani [Mhz]         0.0968027132         0.0188760444        -0.1360703679
                         0.0973033339        -0.1360703679         0.0189069924
    4 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0175314963         0.0978212138        -0.1372827096
     A_ani [Mhz]         0.0978212138        -0.0363634163         0.0967593103
                        -0.1372827096         0.0967593103         0.0188319200
    5 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1282608666        -0.0038509849        -0.0036441129
     A_ani [Mhz]        -0.0038509849         0.0642260412        -0.1415510463
                        -0.0036441129        -0.1415510463         0.0640348254
    6 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0600457281        -0.0025382016        -0.1422644945
     A_ani [Mhz]        -0.0025382016        -0.1243334061        -0.0036048447
                        -0.1422644945        -0.0036048447         0.0642876779
    7 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0598869129        -0.1414479575        -0.0025348466
     A_ani [Mhz]        -0.1414479575         0.0631108654        -0.0032674907
                        -0.0025348466        -0.0032674907        -0.1229977783
    8 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0002644499        -0.0197565904        -0.0194121997
     A_ani [Mhz]        -0.0197565904         0.0000251112        -0.0189760847
                        -0.0194121997        -0.0189760847         0.0002393387
    9 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0306958220         0.0002607500         0.0010497043
     A_ani [Mhz]         0.0002607500         0.0327302397         0.0008567904
                         0.0010497043         0.0008567904        -0.0634260616
   10 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0016849548        -0.4355933625         0.4354405683
     A_ani [Mhz]        -0.4355933625         0.0013285427         0.4310180866
                         0.4354405683         0.4310180866         0.0003564121
   11 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0129382017         0.0814239690        -0.0041902147
     A_ani [Mhz]         0.0814239690        -0.0273137456        -0.0785524173
                        -0.0041902147        -0.0785524173         0.0143755439
   12 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0273897205         0.0808002424        -0.0803914973
     A_ani [Mhz]         0.0808002424         0.0128583747        -0.0060041846
                        -0.0803914973        -0.0060041846         0.0145313458
   13 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1275348845         0.0038581798        -0.0040064989
     A_ani [Mhz]         0.0038581798         0.0640294166         0.1392827947
                        -0.0040064989         0.1392827947         0.0635054680
   14 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0603710941         0.0020408863         0.1411256278
     A_ani [Mhz]         0.0020408863        -0.1236823413        -0.0033280661
                         0.1411256278        -0.0033280661         0.0633112472
   15 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0242416346         0.0308821616         0.0183080296
     A_ani [Mhz]         0.0308821616         0.0276468855         0.0195662648
                         0.0183080296         0.0195662648        -0.0518885201
   16 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0136236761         0.0043933274        -0.0809561657
     A_ani [Mhz]         0.0043933274         0.0139112879        -0.0790602374
                        -0.0809561657        -0.0790602374        -0.0275349640
   17 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0309632066        -0.0007904628         0.0013258485
     A_ani [Mhz]        -0.0007904628        -0.0636910970         0.0014259568
                         0.0013258485         0.0014259568         0.0327278904
   18 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0273057586        -0.0814415325         0.0805184853
     A_ani [Mhz]        -0.0814415325         0.0137957429        -0.0047764450
                         0.0805184853        -0.0047764450         0.0135100157
   19 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0133827616        -0.0031697335         0.0805624400
     A_ani [Mhz]        -0.0031697335         0.0140370794        -0.0794371942
                         0.0805624400        -0.0794371942        -0.0274198410
   20 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0009143351         0.4357632650        -0.4348937681
     A_ani [Mhz]         0.4357632650        -0.0003940172         0.4302144217
                        -0.4348937681         0.4302144217         0.0013083523
   21 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1278574780        -0.0047313289         0.0040652746
     A_ani [Mhz]        -0.0047313289         0.0634101444         0.1387773171
                         0.0040652746         0.1387773171         0.0644473336
   22 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0243392309         0.0188091800         0.0300547132
     A_ani [Mhz]         0.0188091800        -0.0524544028         0.0193574639
                         0.0300547132         0.0193574639         0.0281151719
   23 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0599414537         0.1411694281         0.0025539974
     A_ani [Mhz]         0.1411694281         0.0636798103        -0.0036066831
                         0.0025539974        -0.0036066831        -0.1236212640
   24 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0138495965        -0.0812026495         0.0044173208
     A_ani [Mhz]        -0.0812026495        -0.0279210525        -0.0790611640
                         0.0044173208        -0.0790611640         0.0140714560
   25 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1610799206        -0.0006709148         0.0013379109
     A_ani [Mhz]        -0.0006709148         0.0805576520         0.0008153295
                         0.0013379109         0.0008153295         0.0805222686
   26 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0179092004        -0.0986008307         0.1376444855
     A_ani [Mhz]        -0.0986008307        -0.0372123813         0.0972538135
                         0.1376444855         0.0972538135         0.0193031809
   27 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0002804680         0.0197326088         0.0195868521
     A_ani [Mhz]         0.0197326088         0.0003449261        -0.0184751449
                         0.0195868521        -0.0184751449        -0.0000644582
   28 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0177281824         0.1376229703        -0.0969170781
     A_ani [Mhz]         0.1376229703         0.0193831648         0.0968413518
                        -0.0969170781         0.0968413518        -0.0371113472
   29 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1278711285         0.0037627382         0.0034455194
     A_ani [Mhz]         0.0037627382         0.0635824029        -0.1414141693
                         0.0034455194        -0.1414141693         0.0642887256
   30 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0246776415        -0.0180769789        -0.0316125366
     A_ani [Mhz]        -0.0180769789        -0.0522094690         0.0187520692
                        -0.0316125366         0.0187520692         0.0275318276
   31 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0241071766        -0.0312902933        -0.0184462896
     A_ani [Mhz]        -0.0312902933         0.0282824827         0.0184526728
                        -0.0184462896         0.0184526728        -0.0523896593
   32 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0369716227        -0.0966416356        -0.0964976170
     A_ani [Mhz]        -0.0966416356         0.0185136656        -0.1361075731
                        -0.0964976170        -0.1361075731         0.0184579570
   33 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0643469569        -0.0000469171         0.0003149658
     A_ani [Mhz]        -0.0000469171         0.0320004608        -0.0000326971
                         0.0003149658        -0.0000326971         0.0323464961
   34 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0136616177        -0.0822581937        -0.0025714763
     A_ani [Mhz]        -0.0822581937        -0.0274701555         0.0781145919
                        -0.0025714763         0.0781145919         0.0138085378
   35 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0032943317         0.4363086997         0.4360275774
     A_ani [Mhz]         0.4363086997         0.0013790667        -0.4312315953
                         0.4360275774        -0.4312315953         0.0019152649
   36 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0142578912        -0.0032380129        -0.0814349448
     A_ani [Mhz]        -0.0032380129         0.0136889218         0.0778591453
                        -0.0814349448         0.0778591453        -0.0279468130
   37 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0551973209         0.0179480403         0.0183643670
     A_ani [Mhz]         0.0179480403         0.0274510553         0.0300552748
                         0.0183643670         0.0300552748         0.0277462656
   38 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0595523026        -0.0039870589         0.1408317095
     A_ani [Mhz]        -0.0039870589        -0.1236749210         0.0035114690
                         0.1408317095         0.0035114690         0.0641226184
   39 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0597882413         0.1412190308        -0.0036304612
     A_ani [Mhz]         0.1412190308         0.0637507198         0.0030682685
                        -0.0036304612         0.0030682685        -0.1235389612
   40 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0290817500        -0.0802084116        -0.0799312135
     A_ani [Mhz]        -0.0802084116         0.0143327099         0.0050302301
                        -0.0799312135         0.0050302301         0.0147490401
   41 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0760961005        -0.0009460985         0.0000885324
     A_ani [Mhz]        -0.0009460985        -0.1552913171         0.0004322807
                         0.0000885324         0.0004322807         0.0791952165
   42 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0372080706        -0.0981871477         0.0983431616
     A_ani [Mhz]        -0.0981871477         0.0183070814         0.1358237283
                         0.0983431616         0.1358237283         0.0189009892
   43 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0186040549         0.1371507993         0.0970752329
     A_ani [Mhz]         0.1371507993         0.0186078718        -0.0967420063
                         0.0970752329        -0.0967420063        -0.0372119267
   44 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0001907095         0.0191361128        -0.0194739966
     A_ani [Mhz]         0.0191361128        -0.0001262388         0.0184751814
                        -0.0194739966         0.0184751814         0.0003169483
   45 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0543524027        -0.0177538472         0.0179455385
     A_ani [Mhz]        -0.0177538472         0.0274633841        -0.0315769767
                         0.0179455385        -0.0315769767         0.0268890185
   46 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0599707545         0.0036955936        -0.1415897731
     A_ani [Mhz]         0.0036955936        -0.1239053925         0.0034113813
                        -0.1415897731         0.0034113813         0.0639346380
   47 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0244511761        -0.0304264537         0.0191861051
     A_ani [Mhz]        -0.0304264537         0.0276118855        -0.0184512979
                         0.0191861051        -0.0184512979        -0.0520630615
   48 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0181131650        -0.0966048179        -0.1372706283
     A_ani [Mhz]        -0.0966048179        -0.0365403155        -0.0962914673
                        -0.1372706283        -0.0962914673         0.0184271505
   49 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0754817053        -0.0004604188         0.0005880462
     A_ani [Mhz]        -0.0004604188         0.0788871312         0.0011114972
                         0.0005880462         0.0011114972        -0.1543688365
   50 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0002474265        -0.0201885641         0.0202831628
     A_ani [Mhz]        -0.0201885641         0.0007744306         0.0193080587
                         0.0202831628         0.0193080587        -0.0005270042
   51 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0184463610         0.0972838386         0.1371536653
     A_ani [Mhz]         0.0972838386        -0.0371485951        -0.0966015204
                         0.1371536653        -0.0966015204         0.0187022341
   52 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0371510765         0.0974708701        -0.0978748150
     A_ani [Mhz]         0.0974708701         0.0187958414         0.1363097725
                        -0.0978748150         0.1363097725         0.0183552351
   53 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0547311825         0.0174934083        -0.0174050543
     A_ani [Mhz]         0.0174934083         0.0269563375        -0.0319123403
                        -0.0174050543        -0.0319123403         0.0277748450
   54 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0244617882         0.0189499648        -0.0315886743
     A_ani [Mhz]         0.0189499648        -0.0523635361        -0.0180044335
                        -0.0315886743        -0.0180044335         0.0279017479
   55 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0600096870        -0.1409583457         0.0039934631
     A_ani [Mhz]        -0.1409583457         0.0634961451         0.0036932797
                         0.0039934631         0.0036932797        -0.1235058321
   56 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0178730982        -0.1372519169        -0.0968346338
     A_ani [Mhz]        -0.1372519169         0.0188642059        -0.0962605093
                        -0.0968346338        -0.0962605093        -0.0367373041
   57 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0006210262         0.0001214130         0.0020416199
     A_ani [Mhz]         0.0001214130        -0.0000869344         0.0009339776
                         0.0020416199         0.0009339776         0.0007079606
   58 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0138506055         0.0030751064         0.0820728258
     A_ani [Mhz]         0.0030751064         0.0139153545         0.0796832251
                         0.0820728258         0.0796832251        -0.0277659600
   59 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0292365370         0.0817383543         0.0798024599
     A_ani [Mhz]         0.0817383543         0.0147522776         0.0044788802
                         0.0798024599         0.0044788802         0.0144842594
   60 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0143181211         0.0822009104         0.0041424087
     A_ani [Mhz]         0.0822009104        -0.0287935359         0.0784324396
                         0.0041424087         0.0784324396         0.0144754148
   61 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0552979369        -0.0185014473        -0.0180341983
     A_ani [Mhz]        -0.0185014473         0.0277254129         0.0302978114
                        -0.0180341983         0.0302978114         0.0275725240
   62 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0248234038        -0.0193063436         0.0309026303
     A_ani [Mhz]        -0.0193063436        -0.0528131652        -0.0181195664
                         0.0309026303        -0.0181195664         0.0279897615
   63 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0244939843         0.0311660810        -0.0187532086
     A_ani [Mhz]         0.0311660810         0.0278651499        -0.0185247888
                        -0.0187532086        -0.0185247888        -0.0523591342
   64 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0021930117        -0.4360362720        -0.4355903478
     A_ani [Mhz]        -0.4360362720         0.0005177502        -0.4313659314
                        -0.4355903478        -0.4313659314         0.0016752614

  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:       666212656908
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                   16432763076
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:        16432763076
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -254.319705524779323


 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -254.3197055248
  Internal Pressure [bar]    =      6313.9446684192
  Real energy change         =         0.0008150840
  Predicted change in energy =        -0.0003675437
  Scaling factor             =         0.0000000000
  Step size                  =         0.0102497085
  Trust radius               =         0.3779452266
  Decrease in energy         =                   NO
  Used time                  =              205.149

  Convergence check :
  Max. step size             =         0.0102497085
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0019268011
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0090649826
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0017299212
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      6312.9314184192
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                             1300.465
 CELL| Vector a [angstrom]:      10.915     0.000     0.000    |a| =      10.915
 CELL| Vector b [angstrom]:      -0.001    10.915     0.000    |b| =      10.915
 CELL| Vector c [angstrom]:      -0.000    -0.000    10.915    |c| =      10.915
 CELL| Angle (b,c), alpha [degree]:                                       90.002
 CELL| Angle (a,c), beta  [degree]:                                       90.002
 CELL| Angle (a,b), gamma [degree]:                                       90.003
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:          71064          cutoff [a.u.]          175.00
 count for grid        2:         204668          cutoff [a.u.]           58.33
 count for grid        3:         166714          cutoff [a.u.]           19.44
 count for grid        4:          75284          cutoff [a.u.]            6.48
 total gridlevel count  :         517730

 PW_GRID| Information for grid number                                          9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    175.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -62      62                Points:         125
 PW_GRID|   Bounds   2            -62      62                Points:         125
 PW_GRID|   Bounds   3            -62      62                Points:         125
 PW_GRID| Volume element (a.u.^3)  0.4493E-02     Volume (a.u.^3)      8775.9748
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            40690.1       40750       40625
 PW_GRID|   G-Rays                                 325.5         326         325
 PW_GRID|   Real Space Points                    40690.1       46875       31250

 PW_GRID| Information for grid number                                         10
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     58.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.2351E-01     Volume (a.u.^3)      8775.9748
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             7776.0        7920        7704
 PW_GRID|   G-Rays                                 108.0         110         107
 PW_GRID|   Real Space Points                     7776.0       10368        5184

 PW_GRID| Information for grid number                                         11
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     19.4
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.9631E-01     Volume (a.u.^3)      8775.9748
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1898.4        2115        1710
 PW_GRID|   G-Rays                                  42.2          47          38
 PW_GRID|   Real Space Points                     1898.4        2160        1575

 PW_GRID| Information for grid number                                         12
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      6.5
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.6348         Volume (a.u.^3)      8775.9748
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          9
 RS_GRID|   Bounds   1            -62      62                Points:         125
 RS_GRID|   Bounds   2            -62      62                Points:         125
 RS_GRID|   Bounds   3            -62      62                Points:         125
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         26
 RS_GRID| Real space distribution over                                  8 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         26
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  72.8          73          72
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  67.6          68          67

 RS_GRID| Information for grid number                                         10
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         11
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         12
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                        129
 Number of occupied orbitals:                                                129
 Number of molecular orbitals:                                               129

 Spin 2

 Number of electrons:                                                        128
 Number of occupied orbitals:                                                128
 Number of molecular orbitals:                                               128

 Number of orbital functions:                                                832
 Number of independent orbital functions:                                    832

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

  ASPC order: 0

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

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

  ASPC order: 0

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

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     479
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         234226960859
  HFX_MEM_INFO| Number of sph. ERI's calculated:                      6182129562
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                  4368142130
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                   3810
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                      224
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         8.75
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             8
  HFX_MEM_INFO| Size of buffers [MiB]:                                         1
  HFX_MEM_INFO| Number of periodic image cells considered:                   117
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     483

     1 OT DIIS     0.15E+00   58.0     0.00022762      -254.3159117482 -2.54E+02
     2 OT DIIS     0.15E+00    5.0     0.00014277      -254.3172212115 -1.31E-03
     3 OT DIIS     0.15E+00    5.0     0.00007109      -254.3180485516 -8.27E-04
     4 OT DIIS     0.15E+00    5.0     0.00003605      -254.3182683208 -2.20E-04
     5 OT DIIS     0.15E+00    5.0     0.00001343      -254.3182972581 -2.89E-05
     6 OT DIIS     0.15E+00    5.0     0.00001027      -254.3183039192 -6.66E-06
     7 OT DIIS     0.15E+00    5.0     0.00000611      -254.3183117834 -7.86E-06
     8 OT DIIS     0.15E+00    5.1     0.00000346      -254.3183153859 -3.60E-06
     9 OT DIIS     0.15E+00    5.0     0.00000270      -254.3183161646 -7.79E-07
    10 OT DIIS     0.15E+00    5.0     0.00000216      -254.3183167097 -5.45E-07
    11 OT DIIS     0.15E+00    5.0     0.00000159      -254.3183170971 -3.87E-07
    12 OT DIIS     0.15E+00    5.0     0.00000122      -254.3183173299 -2.33E-07
    13 OT DIIS     0.15E+00    5.0     0.00000088      -254.3183175168 -1.87E-07

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


  Electronic density on regular grids:       -256.9999999999        0.0000000001
  Core density on regular grids:              256.9999999562       -0.0000000438
  Total charge density on r-space grids:       -0.0000000437
  Total charge density g-space grids:          -0.0000000437

  Overlap energy of the core charge distribution:               0.00000000033456
  Self energy of the core charge distribution:               -662.65438295973797
  Core Hamiltonian energy:                                    139.28956610240112
  Hartree energy:                                             346.49494616832374
  Exchange-correlation energy:                                -64.39605416719206
  Hartree-Fock Exchange energy:                               -13.05239266091359

  Total energy:                                              -254.31831751678425

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =       -254.3183175168
  outer SCF loop converged in   1 iterations or   13 steps


  Integrated absolute spin density  :                               1.1344184465
  Ideal and single determinant S**2 :                    0.750000       0.751762

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     P        1         2.499149     2.503556    -0.002705    -0.004407
       2     Si       2         2.009186     1.994105    -0.003291     0.015081
       3     Si       2         2.009177     1.994122    -0.003300     0.015055
       4     Si       2         2.009198     1.994167    -0.003365     0.015032
       5     Si       2         2.006324     1.998109    -0.004433     0.008214
       6     Si       2         2.006305     1.998120    -0.004425     0.008184
       7     Si       2         2.006261     1.998070    -0.004331     0.008191
       8     Si       2         2.001712     1.997343     0.000944     0.004369
       9     Si       2         1.997579     1.998149     0.004273    -0.000570
      10     Si       2         2.032851     1.944323     0.022826     0.088528
      11     Si       2         2.011754     1.990339    -0.002093     0.021415
      12     Si       2         2.011779     1.990400    -0.002180     0.021379
      13     Si       2         2.006244     1.998021    -0.004266     0.008223
      14     Si       2         2.006178     1.997997    -0.004175     0.008180
      15     Si       2         2.002372     1.998172    -0.000544     0.004200
      16     Si       2         2.011808     1.990359    -0.002167     0.021449
      17     Si       2         1.997514     1.998086     0.004400    -0.000572
      18     Si       2         2.011843     1.990388    -0.002231     0.021455
      19     Si       2         2.011870     1.990451    -0.002321     0.021419
      20     Si       2         2.033034     1.944228     0.022737     0.088806
      21     Si       2         2.006170     1.997962    -0.004132     0.008208
      22     Si       2         2.002353     1.998120    -0.000473     0.004234
      23     Si       2         2.006287     1.998032    -0.004319     0.008255
      24     Si       2         2.011801     1.990335    -0.002135     0.021466
      25     Si       2         2.004232     1.989082     0.006686     0.015150
      26     Si       2         2.009324     1.994176    -0.003501     0.015148
      27     Si       2         2.001920     1.997465     0.000615     0.004455
      28     Si       2         2.009300     1.994175    -0.003475     0.015126
      29     Si       2         2.006251     1.998074    -0.004325     0.008177
      30     Si       2         2.002353     1.998125    -0.000478     0.004229
      31     Si       2         2.002368     1.998162    -0.000530     0.004207
      32     Si       2         2.009271     1.994105    -0.003376     0.015166
      33     Si       2         1.997572     1.998144     0.004284    -0.000573
      34     Si       2         2.011756     1.990257    -0.002013     0.021500
      35     Si       2         2.032926     1.944303     0.022771     0.088624
      36     Si       2         2.011864     1.990364    -0.002228     0.021501
      37     Si       2         2.002370     1.998147    -0.000517     0.004222
      38     Si       2         2.006204     1.998012    -0.004216     0.008192
      39     Si       2         2.006339     1.998103    -0.004442     0.008236
      40     Si       2         2.011799     1.990314    -0.002114     0.021485
      41     Si       2         2.004486     1.989299     0.006215     0.015187
      42     Si       2         2.009262     1.994188    -0.003450     0.015074
      43     Si       2         2.009324     1.994217    -0.003541     0.015107
      44     Si       2         2.001807     1.997471     0.000722     0.004336
      45     Si       2         2.002324     1.998165    -0.000489     0.004159
      46     Si       2         2.006215     1.997977    -0.004192     0.008237
      47     Si       2         2.002318     1.998113    -0.000430     0.004205
      48     Si       2         2.009293     1.994202    -0.003495     0.015091
      49     Si       2         2.004288     1.989145     0.006567     0.015143
      50     Si       2         2.001925     1.997515     0.000559     0.004410
      51     Si       2         2.009405     1.994266    -0.003671     0.015138
      52     Si       2         2.009333     1.994178    -0.003512     0.015155
      53     Si       2         2.002290     1.998121    -0.000411     0.004170
      54     Si       2         2.002276     1.998089    -0.000365     0.004187
      55     Si       2         2.006164     1.997949    -0.004112     0.008215
      56     Si       2         2.009258     1.994146    -0.003404     0.015111
      57     Si       2         2.000097     1.999253     0.000649     0.000844
      58     Si       2         2.011938     1.990526    -0.002464     0.021412
      59     Si       2         2.011778     1.990408    -0.002186     0.021370
      60     Si       2         2.011728     1.990292    -0.002020     0.021435
      61     Si       2         2.002285     1.998065    -0.000350     0.004221
      62     Si       2         2.002300     1.998060    -0.000360     0.004240
      63     Si       2         2.002363     1.998126    -0.000489     0.004237
      64     Si       2         2.032943     1.944265     0.022793     0.088678
 # Total charge and spin      129.000000   128.000000    -0.000000     1.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       P      1       5.000    2.578   2.540            0.038     -0.118
      2       Si     2       4.000    2.008   1.995            0.013     -0.003
      3       Si     2       4.000    2.008   1.995            0.013     -0.003
      4       Si     2       4.000    2.008   1.995            0.013     -0.003
      5       Si     2       4.000    2.007   1.993            0.014      0.001
      6       Si     2       4.000    2.006   1.993            0.014      0.001
      7       Si     2       4.000    2.007   1.993            0.014      0.000
      8       Si     2       4.000    2.003   1.998            0.004     -0.001
      9       Si     2       4.000    2.003   2.001            0.003     -0.004
     10       Si     2       4.000    2.003   1.942            0.062      0.055
     11       Si     2       4.000    2.011   1.993            0.018     -0.004
     12       Si     2       4.000    2.011   1.993            0.018     -0.004
     13       Si     2       4.000    2.007   1.993            0.014      0.001
     14       Si     2       4.000    2.007   1.993            0.014      0.001
     15       Si     2       4.000    2.003   1.996            0.007      0.001
     16       Si     2       4.000    2.011   1.993            0.018     -0.004
     17       Si     2       4.000    2.003   2.001            0.003     -0.004
     18       Si     2       4.000    2.011   1.993            0.018     -0.004
     19       Si     2       4.000    2.011   1.993            0.018     -0.004
     20       Si     2       4.000    2.004   1.941            0.062      0.055
     21       Si     2       4.000    2.007   1.993            0.014      0.001
     22       Si     2       4.000    2.003   1.996            0.007      0.001
     23       Si     2       4.000    2.007   1.993            0.014      0.000
     24       Si     2       4.000    2.011   1.993            0.019     -0.004
     25       Si     2       4.000    2.013   1.995            0.018     -0.008
     26       Si     2       4.000    2.008   1.995            0.013     -0.003
     27       Si     2       4.000    2.003   1.998            0.004     -0.001
     28       Si     2       4.000    2.008   1.995            0.013     -0.003
     29       Si     2       4.000    2.007   1.993            0.014      0.001
     30       Si     2       4.000    2.003   1.996            0.007      0.001
     31       Si     2       4.000    2.003   1.996            0.007      0.001
     32       Si     2       4.000    2.008   1.995            0.013     -0.003
     33       Si     2       4.000    2.003   2.001            0.003     -0.004
     34       Si     2       4.000    2.011   1.993            0.019     -0.004
     35       Si     2       4.000    2.003   1.941            0.062      0.055
     36       Si     2       4.000    2.011   1.993            0.019     -0.004
     37       Si     2       4.000    2.003   1.996            0.007      0.001
     38       Si     2       4.000    2.007   1.993            0.014      0.001
     39       Si     2       4.000    2.007   1.993            0.014      0.001
     40       Si     2       4.000    2.011   1.993            0.019     -0.004
     41       Si     2       4.000    2.013   1.995            0.018     -0.008
     42       Si     2       4.000    2.008   1.995            0.013     -0.003
     43       Si     2       4.000    2.008   1.995            0.013     -0.003
     44       Si     2       4.000    2.003   1.998            0.004     -0.001
     45       Si     2       4.000    2.003   1.996            0.007      0.001
     46       Si     2       4.000    2.007   1.993            0.014      0.001
     47       Si     2       4.000    2.003   1.996            0.007      0.001
     48       Si     2       4.000    2.008   1.995            0.013     -0.003
     49       Si     2       4.000    2.013   1.995            0.018     -0.008
     50       Si     2       4.000    2.003   1.998            0.004     -0.001
     51       Si     2       4.000    2.008   1.995            0.013     -0.003
     52       Si     2       4.000    2.008   1.995            0.013     -0.003
     53       Si     2       4.000    2.003   1.996            0.007      0.001
     54       Si     2       4.000    2.003   1.996            0.007      0.001
     55       Si     2       4.000    2.007   1.993            0.014      0.001
     56       Si     2       4.000    2.008   1.995            0.013     -0.003
     57       Si     2       4.000    2.002   2.001            0.002     -0.003
     58       Si     2       4.000    2.011   1.993            0.018     -0.004
     59       Si     2       4.000    2.011   1.993            0.018     -0.004
     60       Si     2       4.000    2.011   1.993            0.019     -0.004
     61       Si     2       4.000    2.003   1.996            0.007      0.001
     62       Si     2       4.000    2.003   1.996            0.007      0.001
     63       Si     2       4.000    2.003   1.996            0.007      0.001
     64       Si     2       4.000    2.003   1.941            0.062      0.055

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

 Calculation of EPR hyperfine coupling tensors
 -------------------------------------------------------------------------------
    1 P   31    17.2514409015 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0003129744         0.0039957042         0.0002097670
     A_ani [Mhz]         0.0039957042         0.0018117571         0.0022026969
                         0.0002097670         0.0022026969        -0.0014987826
    2 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0172977803        -0.1426378771         0.1043551222
     A_ani [Mhz]        -0.1426378771         0.0163008182         0.1043364444
                         0.1043551222         0.1043364444        -0.0335985986
    3 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0331806888         0.1036014205         0.1033530040
     A_ani [Mhz]         0.1036014205         0.0164160462        -0.1421677092
                         0.1033530040        -0.1421677092         0.0167646426
    4 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0172933851         0.1029194604        -0.1415902581
     A_ani [Mhz]         0.1029194604        -0.0337114102         0.1030064752
                        -0.1415902581         0.1030064752         0.0164180252
    5 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1077315944        -0.0007471392        -0.0009523418
     A_ani [Mhz]        -0.0007471392         0.0542006495        -0.1362425448
                        -0.0009523418        -0.1362425448         0.0535309449
    6 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0538538541        -0.0009284133        -0.1365640150
     A_ani [Mhz]        -0.0009284133        -0.1078095502        -0.0009874489
                        -0.1365640150        -0.0009874489         0.0539556961
    7 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0541521696        -0.1364567035        -0.0007599454
     A_ani [Mhz]        -0.1364567035         0.0536092285        -0.0000737213
                        -0.0007599454        -0.0000737213        -0.1077613982
    8 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0005732057        -0.0217224451        -0.0213324599
     A_ani [Mhz]        -0.0217224451        -0.0007112448        -0.0206318568
                        -0.0213324599        -0.0206318568         0.0001380390
    9 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0290360279         0.0004041585         0.0000476732
     A_ani [Mhz]         0.0004041585         0.0296628390        -0.0001593222
                         0.0000476732        -0.0001593222        -0.0586988669
   10 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0002791845        -0.4673846026         0.4677773887
     A_ani [Mhz]        -0.4673846026        -0.0000717559         0.4683600646
                         0.4677773887         0.4683600646         0.0003509404
   11 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0151700678         0.0901346390         0.0085962496
     A_ani [Mhz]         0.0901346390        -0.0301173802        -0.0908962311
                         0.0085962496        -0.0908962311         0.0149473124
   12 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0306595213         0.0899179461        -0.0891224208
     A_ani [Mhz]         0.0899179461         0.0153142487         0.0072569800
                        -0.0891224208         0.0072569800         0.0153452726
   13 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1078762373         0.0003332653        -0.0000498500
     A_ani [Mhz]         0.0003332653         0.0538090198         0.1371473219
                        -0.0000498500         0.1371473219         0.0540672175
   14 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0544059921         0.0008962104         0.1353794185
     A_ani [Mhz]         0.0008962104        -0.1083479535        -0.0006869150
                         0.1353794185        -0.0006869150         0.0539419614
   15 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0243781186         0.0335793993         0.0167251456
     A_ani [Mhz]         0.0335793993         0.0243680712         0.0166835395
                         0.0167251456         0.0166835395        -0.0487461898
   16 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0155876322        -0.0081373312        -0.0893894736
     A_ani [Mhz]        -0.0081373312         0.0147096621        -0.0903418523
                        -0.0893894736        -0.0903418523        -0.0302972943
   17 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0290376237         0.0007817543        -0.0003481049
     A_ani [Mhz]         0.0007817543        -0.0586686971        -0.0010018837
                        -0.0003481049        -0.0010018837         0.0296310735
   18 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0312632666        -0.0900191871         0.0897749845
     A_ani [Mhz]        -0.0900191871         0.0159685535         0.0080724370
                         0.0897749845         0.0080724370         0.0152947131
   19 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0153391624         0.0079160327         0.0890402325
     A_ani [Mhz]         0.0079160327         0.0158139286        -0.0908230869
                         0.0890402325        -0.0908230869        -0.0311530910
   20 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0008790609         0.4684186836        -0.4685264221
     A_ani [Mhz]         0.4684186836         0.0002991002         0.4686577861
                        -0.4685264221         0.4686577861         0.0005799606
   21 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1078092212        -0.0008735088         0.0002974507
     A_ani [Mhz]        -0.0008735088         0.0540143714         0.1370144405
                         0.0002974507         0.1370144405         0.0537948498
   22 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0245827178         0.0168425590         0.0336218841
     A_ani [Mhz]         0.0168425590        -0.0486301598         0.0169197287
                         0.0336218841         0.0169197287         0.0240474420
   23 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0541805488         0.1358743755         0.0008458854
     A_ani [Mhz]         0.1358743755         0.0533741695        -0.0014238886
                         0.0008458854        -0.0014238886        -0.1075547183
   24 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0155341002        -0.0894800806        -0.0078885309
     A_ani [Mhz]        -0.0894800806        -0.0311275083        -0.0903146960
                        -0.0078885309        -0.0903146960         0.0155934081
   25 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1383701438        -0.0004720975         0.0007669934
     A_ani [Mhz]        -0.0004720975         0.0690728438        -0.0001411102
                         0.0007669934        -0.0001411102         0.0692973001
   26 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0173223105        -0.1032329591         0.1425377286
     A_ani [Mhz]        -0.1032329591        -0.0343644808         0.1040036527
                         0.1425377286         0.1040036527         0.0170421702
   27 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0002367432         0.0212529708         0.0207717753
     A_ani [Mhz]         0.0212529708         0.0005151596        -0.0213957859
                         0.0207717753        -0.0213957859        -0.0002784164
   28 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0170298632         0.1429451046        -0.1031250301
     A_ani [Mhz]         0.1429451046         0.0167927846         0.1032167011
                        -0.1031250301         0.1032167011        -0.0338226478
   29 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.1077193774         0.0008400426        -0.0000725830
     A_ani [Mhz]         0.0008400426         0.0542017905        -0.1362930918
                        -0.0000725830        -0.1362930918         0.0535175869
   30 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0244524860        -0.0167643384        -0.0339788864
     A_ani [Mhz]        -0.0167643384        -0.0485416496         0.0165778255
                        -0.0339788864         0.0165778255         0.0240891636
   31 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0248392751        -0.0337306693        -0.0169318508
     A_ani [Mhz]        -0.0337306693         0.0241408538         0.0165894449
                        -0.0169318508         0.0165894449        -0.0489801289
   32 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0340594478        -0.1035085580        -0.1036599795
     A_ani [Mhz]        -0.1035085580         0.0177192046        -0.1434956103
                        -0.1036599795        -0.1434956103         0.0163402432
   33 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0587674149         0.0000059011         0.0006491280
     A_ani [Mhz]         0.0000059011         0.0297164133        -0.0000974258
                         0.0006491280        -0.0000974258         0.0290510016
   34 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0148741529        -0.0897318961         0.0076329633
     A_ani [Mhz]        -0.0897318961        -0.0304098446         0.0906430781
                         0.0076329633         0.0906430781         0.0155356917
   35 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0000189214         0.4686128820         0.4687743947
     A_ani [Mhz]         0.4686128820         0.0005491514        -0.4679680866
                         0.4687743947        -0.4679680866        -0.0005302300
   36 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0154147152         0.0072376135        -0.0895590754
     A_ani [Mhz]         0.0072376135         0.0153393702         0.0904277403
                        -0.0895590754         0.0904277403        -0.0307540853
   37 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0480366785         0.0167438157         0.0170406954
     A_ani [Mhz]         0.0167438157         0.0240319781         0.0352410406
                         0.0170406954         0.0352410406         0.0240047004
   38 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0544401353        -0.0006179422         0.1361857386
     A_ani [Mhz]        -0.0006179422        -0.1078916138         0.0005665867
                         0.1361857386         0.0005665867         0.0534514786
   39 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0540478313         0.1365841343         0.0000030611
     A_ani [Mhz]         0.1365841343         0.0536538322         0.0008941180
                         0.0000030611         0.0008941180        -0.1077016635
   40 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0303676927        -0.0901689264        -0.0906460087
     A_ani [Mhz]        -0.0901689264         0.0147253192        -0.0082730046
                        -0.0906460087        -0.0082730046         0.0156423735
   41 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0702514101        -0.0004227688        -0.0001870911
     A_ani [Mhz]        -0.0004227688        -0.1387715003        -0.0010297759
                        -0.0001870911        -0.0010297759         0.0685200902
   42 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0340623919        -0.1031060303         0.1032298379
     A_ani [Mhz]        -0.1031060303         0.0168307618         0.1428533587
                         0.1032298379         0.1428533587         0.0172316301
   43 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0172261277         0.1427560516         0.1027034167
     A_ani [Mhz]         0.1427560516         0.0166425147        -0.1033086177
                         0.1027034167        -0.1033086177        -0.0338686424
   44 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0001613321         0.0215278431        -0.0215939562
     A_ani [Mhz]         0.0215278431        -0.0006299158         0.0211405489
                        -0.0215939562         0.0211405489         0.0004685836
   45 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0479354368        -0.0164304151         0.0170790021
     A_ani [Mhz]        -0.0164304151         0.0241241579        -0.0336543625
                         0.0170790021        -0.0336543625         0.0238112789
   46 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0544652009         0.0000337743        -0.1365642456
     A_ani [Mhz]         0.0000337743        -0.1081828703        -0.0000598173
                        -0.1365642456        -0.0000598173         0.0537176694
   47 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0244158183        -0.0339670675         0.0162579858
     A_ani [Mhz]        -0.0339670675         0.0248694172        -0.0166888536
                         0.0162579858        -0.0166888536        -0.0492852355
   48 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0171978233        -0.1034386209        -0.1429174140
     A_ani [Mhz]        -0.1034386209        -0.0340667212        -0.1032284463
                        -0.1429174140        -0.1032284463         0.0168688979
   49 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0699367893        -0.0001552140         0.0009099820
     A_ani [Mhz]        -0.0001552140         0.0682999279        -0.0007185745
                         0.0009099820        -0.0007185745        -0.1382367172
   50 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0002943894        -0.0209678289         0.0214609223
     A_ani [Mhz]        -0.0209678289        -0.0001202235         0.0212948821
                         0.0214609223         0.0212948821        -0.0001741658
   51 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0167164586         0.1036605590         0.1426228688
     A_ani [Mhz]         0.1036605590        -0.0335378609        -0.1041543190
                         0.1426228688        -0.1041543190         0.0168214023
   52 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0338289345         0.1031124413        -0.1030554483
     A_ani [Mhz]         0.1031124413         0.0171292960         0.1427888101
                        -0.1030554483         0.1427888101         0.0166996385
   53 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0485316145         0.0171704618        -0.0168386277
     A_ani [Mhz]         0.0171704618         0.0238057183        -0.0329055127
                        -0.0168386277        -0.0329055127         0.0247258962
   54 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0242241607         0.0164633364        -0.0344970817
     A_ani [Mhz]         0.0164633364        -0.0483406771        -0.0165339681
                        -0.0344970817        -0.0165339681         0.0241165164
   55 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0547041288        -0.1362101843        -0.0003400841
     A_ani [Mhz]        -0.1362101843         0.0534721202         0.0007495416
                        -0.0003400841         0.0007495416        -0.1081762489
   56 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0163609402        -0.1429216457        -0.1042505836
     A_ani [Mhz]        -0.1429216457         0.0170151458        -0.1038601928
                        -0.1042505836        -0.1038601928        -0.0333760860
   57 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0001786630         0.0009205565        -0.0004021216
     A_ani [Mhz]         0.0009205565         0.0004712558         0.0002193595
                        -0.0004021216         0.0002193595        -0.0006499188
   58 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0147789964        -0.0076150329         0.0893166158
     A_ani [Mhz]        -0.0076150329         0.0156591901         0.0905113511
                         0.0893166158         0.0905113511        -0.0304381865
   59 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0307107121         0.0902690266         0.0896836033
     A_ani [Mhz]         0.0902690266         0.0150971044        -0.0080436071
                         0.0896836033        -0.0080436071         0.0156136077
   60 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0157358994         0.0896354775        -0.0073672774
     A_ani [Mhz]         0.0896354775        -0.0311812201         0.0902335895
                        -0.0073672774         0.0902335895         0.0154453207
   61 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                        -0.0485756729        -0.0170979969        -0.0165184637
     A_ani [Mhz]        -0.0170979969         0.0240138336         0.0334907697
                        -0.0165184637         0.0334907697         0.0245618393
   62 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0245697753        -0.0164020498         0.0337628504
     A_ani [Mhz]        -0.0164020498        -0.0489731965        -0.0165400570
                         0.0337628504        -0.0165400570         0.0244034212
   63 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0247767157         0.0332005450        -0.0168209178
     A_ani [Mhz]         0.0332005450         0.0241009922        -0.0169525366
                        -0.0168209178        -0.0169525366        -0.0488777080
   64 Si  29    -8.4654514231 [Mhz/T]  Sca-Rel A_iso [Mhz]         0.0000000000
                                       Non-Rel A_iso [Mhz]         0.0000000000
                         0.0008376665        -0.4693884908        -0.4687113445
     A_ani [Mhz]        -0.4693884908        -0.0009881302        -0.4687089943
                        -0.4687113445        -0.4687089943         0.0001504637
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