[CP2K-user] [CP2K:16208] DIRECT_P_MIXING Approach
ma455...@gmail.com
ma455173220 at gmail.com
Thu Nov 11 06:13:36 UTC 2021
Hi all,
I'm a newbie of using cp2k. I'm currently trying to perform all-electron
basis sets calculations with the consideration of relativistic effect for
heavy elements. I have tried all mixing approaches and found that only
DIRECT_P_MIXING works. However, the convergence is slow. It seems the
"P_Mix/Diag." SCF steps do not work well. When it changes to "DIIS/Diag."
SCF, the convergence is much faster.
[image: 微信截图_20211111171000.png]
I'm wondering are there any keywords that can make the DIIS/Diag. steps
starting earlier?
Additionally, I'm new in relativistic effect calculation, I would really
appreciate if there are any suggestions associated with that.
Thanks & Regards,
Hongyang
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JOBID| JOBFS 31082557.gadi-pbs
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 48
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-11-11 16:35:37.067
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-0571.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 1797311
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/c_ce
ll/PBE/x2c-SV(P)all-s/supercell/1Bi/3
x3x3
CP2K| version string: CP2K version 8.2
CP2K| source code revision number: git:310b7ab
CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm
CP2K| max_contr=4 plumed2 spglib mkl check_diag libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jul 15 10:54:38 AEST 2021
CP2K| Program compiled on gadi-cpu-clx-2916.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /home/561/hm1876/cp2k/data
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SELF_SUMMARIZED
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14
GLOBAL| Matrix multiplication library SCALAP
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 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 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197733700 197733700 197733700 197733700
MEMORY| MemFree 175219752 175219752 175219752 175219752
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 3628380 3628380 3628380 3628380
MEMORY| Slab 3180804 3180804 3180804 3180804
MEMORY| SReclaimable 216632 216632 216632 216632
MEMORY| MemLikelyFree 179064764 179064764 179064764 179064764
*** 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]: 4435.280194
CELL_TOP| Vector a [angstrom 16.430 0.000 0.000 |a| = 16.430106
CELL_TOP| Vector b [angstrom 0.000 16.430 0.000 |b| = 16.430106
CELL_TOP| Vector c [angstrom 0.000 0.000 16.430 |c| = 16.430106
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 4435.280194
CELL| Vector a [angstrom]: 16.430 0.000 0.000 |a| = 16.430106
CELL| Vector b [angstrom]: 0.000 16.430 0.000 |b| = 16.430106
CELL| Vector c [angstrom]: 0.000 0.000 16.430 |c| = 16.430106
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 4435.280194
CELL_REF| Vector a [angstrom 16.430 0.000 0.000 |a| = 16.430106
CELL_REF| Vector b [angstrom 0.000 16.430 0.000 |b| = 16.430106
CELL_REF| Vector c [angstrom 0.000 0.000 16.430 |c| = 16.430106
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
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** ## ## ## ## ## **
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** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 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){spin polarized}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-14
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 6
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: Bi Number of atoms: 1
Orbital Basis Set x2c-SV(P)all-s
Number of orbital shell sets: 24
Number of orbital shells: 24
Number of primitive Cartesian functions: 64
Number of Cartesian basis functions: 87
Number of spherical basis functions: 76
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 17145565.680000 555.201991
2307934.115200 353.625555
434778.647710 252.955641
100186.686830 202.716488
26676.025968 176.480499
7967.709600 151.559399
2588.435105 110.317992
864.987456 38.350109
2 1 1s 7981.669787 -9.343312
1976.504929 -14.193036
297.571662 22.899362
122.208579 16.137895
3 1 1s 202.276420 -9.489099
36.727952 8.833233
17.646412 1.901349
4 1 1s 34.804684 -3.859519
9.326260 2.805916
5.007254 1.182586
5 1 1s 7.381457 -1.188259
1.838279 0.905485
0.913090 0.280450
6 1 1s 0.241798 0.245754
7 1 1s 0.092581 0.119619
8 1 1px 1183753.693800 19751.417176
182115.952900 9762.960328
28573.026323 5170.461293
6938.976357 3587.321148
2144.518055 2966.355549
773.796794 2342.511553
303.339747 1003.657409
8 1 1py 1183753.693800 19751.417176
182115.952900 9762.960328
28573.026323 5170.461293
6938.976357 3587.321148
2144.518055 2966.355549
773.796794 2342.511553
303.339747 1003.657409
8 1 1pz 1183753.693800 19751.417176
182115.952900 9762.960328
28573.026323 5170.461293
6938.976357 3587.321148
2144.518055 2966.355549
773.796794 2342.511553
303.339747 1003.657409
9 1 1px 537.978372 -60.233122
79.433350 112.330154
38.126506 72.289971
18.573777 11.431553
9 1 1py 537.978372 -60.233122
79.433350 112.330154
38.126506 72.289971
18.573777 11.431553
9 1 1pz 537.978372 -60.233122
79.433350 112.330154
38.126506 72.289971
18.573777 11.431553
10 1 1px 13.703746 17.968389
6.382441 7.500261
2.614243 0.313157
10 1 1py 13.703746 17.968389
6.382441 7.500261
2.614243 0.313157
10 1 1pz 13.703746 17.968389
6.382441 7.500261
2.614243 0.313157
11 1 1px 10.550579 -3.545208
2.269916 4.210768
11 1 1py 10.550579 -3.545208
2.269916 4.210768
11 1 1pz 10.550579 -3.545208
2.269916 4.210768
12 1 1px 299.240000 1774.045056
12 1 1py 299.240000 1774.045056
12 1 1pz 299.240000 1774.045056
13 1 1px 122.723790 582.238660
13 1 1py 122.723790 582.238660
13 1 1pz 122.723790 582.238660
14 1 1px 1.072000 1.554832
14 1 1py 1.072000 1.554832
14 1 1pz 1.072000 1.554832
15 1 1px 0.996350 1.418911
15 1 1py 0.996350 1.418911
15 1 1pz 0.996350 1.418911
16 1 1px 0.288416 0.301276
16 1 1py 0.288416 0.301276
16 1 1pz 0.288416 0.301276
17 1 1px 0.095173 0.075350
17 1 1py 0.095173 0.075350
17 1 1pz 0.095173 0.075350
18 1 1dx2 1584.149785 7231.101362
437.100894 5410.321835
159.712284 3372.463240
65.055823 1246.255491
27.430711 172.807117
18 1 1dxy 1584.149785 12524.634953
437.100894 9370.952303
159.712284 5841.277679
65.055823 2158.577829
27.430711 299.310706
18 1 1dxz 1584.149785 12524.634953
437.100894 9370.952303
159.712284 5841.277679
65.055823 2158.577829
27.430711 299.310706
18 1 1dy2 1584.149785 7231.101362
437.100894 5410.321835
159.712284 3372.463240
65.055823 1246.255491
27.430711 172.807117
18 1 1dyz 1584.149785 12524.634953
437.100894 9370.952303
159.712284 5841.277679
65.055823 2158.577829
27.430711 299.310706
18 1 1dz2 1584.149785 7231.101362
437.100894 5410.321835
159.712284 3372.463240
65.055823 1246.255491
27.430711 172.807117
19 1 1dx2 27.459834 115.354309
11.695265 67.686680
4.838801 9.473052
19 1 1dxy 27.459834 199.799523
11.695265 117.236768
4.838801 16.407807
19 1 1dxz 27.459834 199.799523
11.695265 117.236768
4.838801 16.407807
19 1 1dy2 27.459834 115.354309
11.695265 67.686680
4.838801 9.473052
19 1 1dyz 27.459834 199.799523
11.695265 117.236768
4.838801 16.407807
19 1 1dz2 27.459834 115.354309
11.695265 67.686680
4.838801 9.473052
20 1 1dx2 3.032369 3.650761
1.204458 1.284117
0.439888 0.110562
20 1 1dxy 3.032369 6.323303
1.204458 2.224156
0.439888 0.191499
20 1 1dxz 3.032369 6.323303
1.204458 2.224156
0.439888 0.191499
20 1 1dy2 3.032369 3.650761
1.204458 1.284117
0.439888 0.110562
20 1 1dyz 3.032369 6.323303
1.204458 2.224156
0.439888 0.191499
20 1 1dz2 3.032369 3.650761
1.204458 1.284117
0.439888 0.110562
21 1 1dx2 46.180000 1346.492167
21 1 1dxy 46.180000 2332.192845
21 1 1dxz 46.180000 2332.192845
21 1 1dy2 46.180000 1346.492167
21 1 1dyz 46.180000 2332.192845
21 1 1dz2 46.180000 1346.492167
22 1 1dx2 0.200000 0.098449
22 1 1dxy 0.200000 0.170519
22 1 1dxz 0.200000 0.170519
22 1 1dy2 0.200000 0.098449
22 1 1dyz 0.200000 0.170519
22 1 1dz2 0.200000 0.098449
23 1 1fx3 166.215474 4013.417282
54.948607 1865.690772
21.430321 567.629479
8.564308 89.776999
3.207395 5.000429
23 1 1fx2y 166.215474 8974.273864
54.948607 4171.811390
21.430321 1269.258102
8.564308 200.747473
3.207395 11.181299
23 1 1fx2z 166.215474 8974.273864
54.948607 4171.811390
21.430321 1269.258102
8.564308 200.747473
3.207395 11.181299
23 1 1fxy2 166.215474 8974.273864
54.948607 4171.811390
21.430321 1269.258102
8.564308 200.747473
3.207395 11.181299
23 1 1fxyz 166.215474 15543.898293
54.948607 7225.789287
21.430321 2198.419521
8.564308 347.704823
3.207395 19.366577
23 1 1fxz2 166.215474 8974.273864
54.948607 4171.811390
21.430321 1269.258102
8.564308 200.747473
3.207395 11.181299
23 1 1fy3 166.215474 4013.417282
54.948607 1865.690772
21.430321 567.629479
8.564308 89.776999
3.207395 5.000429
23 1 1fy2z 166.215474 8974.273864
54.948607 4171.811390
21.430321 1269.258102
8.564308 200.747473
3.207395 11.181299
23 1 1fyz2 166.215474 8974.273864
54.948607 4171.811390
21.430321 1269.258102
8.564308 200.747473
3.207395 11.181299
23 1 1fz3 166.215474 4013.417282
54.948607 1865.690772
21.430321 567.629479
8.564308 89.776999
3.207395 5.000429
24 1 1fx3 1.050000 1.642973
24 1 1fx2y 1.050000 3.673799
24 1 1fx2z 1.050000 3.673799
24 1 1fxy2 1.050000 3.673799
24 1 1fxyz 1.050000 6.363206
24 1 1fxz2 1.050000 3.673799
24 1 1fy3 1.050000 1.642973
24 1 1fy2z 1.050000 3.673799
24 1 1fyz2 1.050000 3.673799
24 1 1fz3 1.050000 1.642973
Atomic covalent radius [Angstrom]: 1.460
Atomic van der Waals radius [Angstrom]: 2.070
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set x2c-SV(P)all-s_soft
Number of orbital shell sets: 24
Number of orbital shells: 24
Number of primitive Cartesian functions: 16
Number of Cartesian basis functions: 87
Number of spherical basis functions: 76
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s
4 1 1s
5 1 1s 1.838279 0.905485
0.913090 0.280450
6 1 1s 0.241798 0.245754
7 1 1s 0.092581 0.119619
8 1 1px
8 1 1py
8 1 1pz
9 1 1px
9 1 1py
9 1 1pz
10 1 1px 2.614243 0.313157
10 1 1py 2.614243 0.313157
10 1 1pz 2.614243 0.313157
11 1 1px 2.269916 4.210768
11 1 1py 2.269916 4.210768
11 1 1pz 2.269916 4.210768
12 1 1px
12 1 1py
12 1 1pz
13 1 1px
13 1 1py
13 1 1pz
14 1 1px 1.072000 1.554832
14 1 1py 1.072000 1.554832
14 1 1pz 1.072000 1.554832
15 1 1px 0.996350 1.418911
15 1 1py 0.996350 1.418911
15 1 1pz 0.996350 1.418911
16 1 1px 0.288416 0.301276
16 1 1py 0.288416 0.301276
16 1 1pz 0.288416 0.301276
17 1 1px 0.095173 0.075350
17 1 1py 0.095173 0.075350
17 1 1pz 0.095173 0.075350
18 1 1dx2
18 1 1dxy
18 1 1dxz
18 1 1dy2
18 1 1dyz
18 1 1dz2
19 1 1dx2
19 1 1dxy
19 1 1dxz
19 1 1dy2
19 1 1dyz
19 1 1dz2
20 1 1dx2 3.032369 3.650761
1.204458 1.284117
0.439888 0.110562
20 1 1dxy 3.032369 6.323303
1.204458 2.224156
0.439888 0.191499
20 1 1dxz 3.032369 6.323303
1.204458 2.224156
0.439888 0.191499
20 1 1dy2 3.032369 3.650761
1.204458 1.284117
0.439888 0.110562
20 1 1dyz 3.032369 6.323303
1.204458 2.224156
0.439888 0.191499
20 1 1dz2 3.032369 3.650761
1.204458 1.284117
0.439888 0.110562
21 1 1dx2
21 1 1dxy
21 1 1dxz
21 1 1dy2
21 1 1dyz
21 1 1dz2
22 1 1dx2 0.200000 0.098449
22 1 1dxy 0.200000 0.170519
22 1 1dxz 0.200000 0.170519
22 1 1dy2 0.200000 0.098449
22 1 1dyz 0.200000 0.170519
22 1 1dz2 0.200000 0.098449
23 1 1fx3 3.207395 5.000429
23 1 1fx2y 3.207395 11.181299
23 1 1fx2z 3.207395 11.181299
23 1 1fxy2 3.207395 11.181299
23 1 1fxyz 3.207395 19.366577
23 1 1fxz2 3.207395 11.181299
23 1 1fy3 3.207395 5.000429
23 1 1fy2z 3.207395 11.181299
23 1 1fyz2 3.207395 11.181299
23 1 1fz3 3.207395 5.000429
24 1 1fx3 1.050000 1.642973
24 1 1fx2y 1.050000 3.673799
24 1 1fx2z 1.050000 3.673799
24 1 1fxy2 1.050000 3.673799
24 1 1fxyz 1.050000 6.363206
24 1 1fxz2 1.050000 3.673799
24 1 1fy3 1.050000 1.642973
24 1 1fy2z 1.050000 3.673799
24 1 1fyz2 1.050000 3.673799
24 1 1fz3 1.050000 1.642973
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.000000
Electronic configuration (s p d ...): 12 27 30 14
2. Atomic kind: Si Number of atoms: 215
Orbital Basis Set x2c-SV(P)all-s
Number of orbital shell sets: 9
Number of orbital shells: 9
Number of primitive Cartesian functions: 19
Number of Cartesian basis functions: 22
Number of spherical basis functions: 21
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 7407.879457 3.697323
1087.555214 5.669729
243.393703 8.153104
67.461058 8.004030
20.510912 2.980670
2 1 1s 34.782501 -0.903563
3.663524 1.028951
1.407493 0.483453
3 1 1s 0.206480 0.218308
4 1 1s 0.078830 0.106030
5 1 1px 1190.505461 8.202261
183.154686 13.129341
42.297195 15.218969
13.025510 12.481319
4.453249 6.149424
5 1 1py 1190.505461 8.202261
183.154686 13.129341
42.297195 15.218969
13.025510 12.481319
4.453249 6.149424
5 1 1pz 1190.505461 8.202261
183.154686 13.129341
42.297195 15.218969
13.025510 12.481319
4.453249 6.149424
6 1 1px 1.549392 2.464005
6 1 1py 1.549392 2.464005
6 1 1pz 1.549392 2.464005
7 1 1px 0.356558 0.392737
7 1 1py 0.356558 0.392737
7 1 1pz 0.356558 0.392737
8 1 1px 0.100116 0.080273
8 1 1py 0.100116 0.080273
8 1 1pz 0.100116 0.080273
9 1 1dx2 0.350000 0.262137
9 1 1dxy 0.350000 0.454035
9 1 1dxz 0.350000 0.454035
9 1 1dy2 0.350000 0.262137
9 1 1dyz 0.350000 0.454035
9 1 1dz2 0.350000 0.262137
Atomic covalent radius [Angstrom]: 1.110
Atomic van der Waals radius [Angstrom]: 2.100
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set x2c-SV(P)all-s_soft
Number of orbital shell sets: 9
Number of orbital shells: 9
Number of primitive Cartesian functions: 8
Number of Cartesian basis functions: 22
Number of spherical basis functions: 21
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s 3.663524 1.028951
1.407493 0.483453
3 1 1s 0.206480 0.218308
4 1 1s 0.078830 0.106030
5 1 1px
5 1 1py
5 1 1pz
6 1 1px 1.549392 2.464005
6 1 1py 1.549392 2.464005
6 1 1pz 1.549392 2.464005
7 1 1px 0.356558 0.392737
7 1 1py 0.356558 0.392737
7 1 1pz 0.356558 0.392737
8 1 1px 0.100116 0.080273
8 1 1py 0.100116 0.080273
8 1 1pz 0.100116 0.080273
9 1 1dx2 0.350000 0.262137
9 1 1dxy 0.350000 0.454035
9 1 1dxz 0.350000 0.454035
9 1 1dy2 0.350000 0.262137
9 1 1dyz 0.350000 0.454035
9 1 1dz2 0.350000 0.262137
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 6 8 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 216
- Shell sets: 1959
- Shells: 1959
- Primitive Cartesian functions: 4149
- Cartesian basis functions: 4817
- Spherical basis functions: 4591
Maximum angular momentum of the orbital basis functions: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Bi 83 8.899641 8.899641 11.637991 83.0000 208.9804
2 2 Si 14 0.684588 0.684588 0.684588 14.0000 28.0855
3 2 Si 14 2.053763 2.053763 4.792114 14.0000 28.0855
4 2 Si 14 4.792114 2.053763 2.053763 14.0000 28.0855
5 2 Si 14 2.053763 4.792114 2.053763 14.0000 28.0855
6 2 Si 14 0.684588 3.422939 3.422939 14.0000 28.0855
7 2 Si 14 3.422939 0.684588 3.422939 14.0000 28.0855
8 2 Si 14 3.422939 3.422939 0.684588 14.0000 28.0855
9 2 Si 14 4.792114 4.792114 4.792114 14.0000 28.0855
10 2 Si 14 0.684588 0.684588 6.161290 14.0000 28.0855
11 2 Si 14 2.053763 2.053763 10.268816 14.0000 28.0855
12 2 Si 14 4.792114 2.053763 7.530465 14.0000 28.0855
13 2 Si 14 2.053763 4.792114 7.530465 14.0000 28.0855
14 2 Si 14 0.684588 3.422939 8.899641 14.0000 28.0855
15 2 Si 14 3.422939 0.684588 8.899641 14.0000 28.0855
16 2 Si 14 3.422939 3.422939 6.161290 14.0000 28.0855
17 2 Si 14 4.792114 4.792114 10.268816 14.0000 28.0855
18 2 Si 14 0.684588 0.684588 11.637991 14.0000 28.0855
19 2 Si 14 2.053763 2.053763 15.745518 14.0000 28.0855
20 2 Si 14 4.792114 2.053763 13.007167 14.0000 28.0855
21 2 Si 14 2.053763 4.792114 13.007167 14.0000 28.0855
22 2 Si 14 0.684588 3.422939 14.376342 14.0000 28.0855
23 2 Si 14 3.422939 0.684588 14.376342 14.0000 28.0855
24 2 Si 14 3.422939 3.422939 11.637991 14.0000 28.0855
25 2 Si 14 4.792114 4.792114 15.745518 14.0000 28.0855
26 2 Si 14 0.684588 6.161290 0.684588 14.0000 28.0855
27 2 Si 14 2.053763 7.530465 4.792114 14.0000 28.0855
28 2 Si 14 4.792114 7.530465 2.053763 14.0000 28.0855
29 2 Si 14 2.053763 10.268816 2.053763 14.0000 28.0855
30 2 Si 14 0.684588 8.899641 3.422939 14.0000 28.0855
31 2 Si 14 3.422939 6.161290 3.422939 14.0000 28.0855
32 2 Si 14 3.422939 8.899641 0.684588 14.0000 28.0855
33 2 Si 14 4.792114 10.268816 4.792114 14.0000 28.0855
34 2 Si 14 0.684588 6.161290 6.161290 14.0000 28.0855
35 2 Si 14 2.053763 7.530465 10.268816 14.0000 28.0855
36 2 Si 14 4.792114 7.530465 7.530465 14.0000 28.0855
37 2 Si 14 2.053763 10.268816 7.530465 14.0000 28.0855
38 2 Si 14 0.684588 8.899641 8.899641 14.0000 28.0855
39 2 Si 14 3.422939 6.161290 8.899641 14.0000 28.0855
40 2 Si 14 3.422939 8.899641 6.161290 14.0000 28.0855
41 2 Si 14 4.792114 10.268816 10.268816 14.0000 28.0855
42 2 Si 14 0.684588 6.161290 11.637991 14.0000 28.0855
43 2 Si 14 2.053763 7.530465 15.745518 14.0000 28.0855
44 2 Si 14 4.792114 7.530465 13.007167 14.0000 28.0855
45 2 Si 14 2.053763 10.268816 13.007167 14.0000 28.0855
46 2 Si 14 0.684588 8.899641 14.376342 14.0000 28.0855
47 2 Si 14 3.422939 6.161290 14.376342 14.0000 28.0855
48 2 Si 14 3.422939 8.899641 11.637991 14.0000 28.0855
49 2 Si 14 4.792114 10.268816 15.745518 14.0000 28.0855
50 2 Si 14 0.684588 11.637991 0.684588 14.0000 28.0855
51 2 Si 14 2.053763 13.007167 4.792114 14.0000 28.0855
52 2 Si 14 4.792114 13.007167 2.053763 14.0000 28.0855
53 2 Si 14 2.053763 15.745518 2.053763 14.0000 28.0855
54 2 Si 14 0.684588 14.376342 3.422939 14.0000 28.0855
55 2 Si 14 3.422939 11.637991 3.422939 14.0000 28.0855
56 2 Si 14 3.422939 14.376342 0.684588 14.0000 28.0855
57 2 Si 14 4.792114 15.745518 4.792114 14.0000 28.0855
58 2 Si 14 0.684588 11.637991 6.161290 14.0000 28.0855
59 2 Si 14 2.053763 13.007167 10.268816 14.0000 28.0855
60 2 Si 14 4.792114 13.007167 7.530465 14.0000 28.0855
61 2 Si 14 2.053763 15.745518 7.530465 14.0000 28.0855
62 2 Si 14 0.684588 14.376342 8.899641 14.0000 28.0855
63 2 Si 14 3.422939 11.637991 8.899641 14.0000 28.0855
64 2 Si 14 3.422939 14.376342 6.161290 14.0000 28.0855
65 2 Si 14 4.792114 15.745518 10.268816 14.0000 28.0855
66 2 Si 14 0.684588 11.637991 11.637991 14.0000 28.0855
67 2 Si 14 2.053763 13.007167 15.745518 14.0000 28.0855
68 2 Si 14 4.792114 13.007167 13.007167 14.0000 28.0855
69 2 Si 14 2.053763 15.745518 13.007167 14.0000 28.0855
70 2 Si 14 0.684588 14.376342 14.376342 14.0000 28.0855
71 2 Si 14 3.422939 11.637991 14.376342 14.0000 28.0855
72 2 Si 14 3.422939 14.376342 11.637991 14.0000 28.0855
73 2 Si 14 4.792114 15.745518 15.745518 14.0000 28.0855
74 2 Si 14 6.161290 0.684588 0.684588 14.0000 28.0855
75 2 Si 14 7.530465 2.053763 4.792114 14.0000 28.0855
76 2 Si 14 10.268816 2.053763 2.053763 14.0000 28.0855
77 2 Si 14 7.530465 4.792114 2.053763 14.0000 28.0855
78 2 Si 14 6.161290 3.422939 3.422939 14.0000 28.0855
79 2 Si 14 8.899641 0.684588 3.422939 14.0000 28.0855
80 2 Si 14 8.899641 3.422939 0.684588 14.0000 28.0855
81 2 Si 14 10.268816 4.792114 4.792114 14.0000 28.0855
82 2 Si 14 6.161290 0.684588 6.161290 14.0000 28.0855
83 2 Si 14 7.530465 2.053763 10.268816 14.0000 28.0855
84 2 Si 14 10.268816 2.053763 7.530465 14.0000 28.0855
85 2 Si 14 7.530465 4.792114 7.530465 14.0000 28.0855
86 2 Si 14 6.161290 3.422939 8.899641 14.0000 28.0855
87 2 Si 14 8.899641 0.684588 8.899641 14.0000 28.0855
88 2 Si 14 8.899641 3.422939 6.161290 14.0000 28.0855
89 2 Si 14 10.268816 4.792114 10.268816 14.0000 28.0855
90 2 Si 14 6.161290 0.684588 11.637991 14.0000 28.0855
91 2 Si 14 7.530465 2.053763 15.745518 14.0000 28.0855
92 2 Si 14 10.268816 2.053763 13.007167 14.0000 28.0855
93 2 Si 14 7.530465 4.792114 13.007167 14.0000 28.0855
94 2 Si 14 6.161290 3.422939 14.376342 14.0000 28.0855
95 2 Si 14 8.899641 0.684588 14.376342 14.0000 28.0855
96 2 Si 14 8.899641 3.422939 11.637991 14.0000 28.0855
97 2 Si 14 10.268816 4.792114 15.745518 14.0000 28.0855
98 2 Si 14 6.161290 6.161290 0.684588 14.0000 28.0855
99 2 Si 14 7.530465 7.530465 4.792114 14.0000 28.0855
100 2 Si 14 10.268816 7.530465 2.053763 14.0000 28.0855
101 2 Si 14 7.530465 10.268816 2.053763 14.0000 28.0855
102 2 Si 14 6.161290 8.899641 3.422939 14.0000 28.0855
103 2 Si 14 8.899641 6.161290 3.422939 14.0000 28.0855
104 2 Si 14 8.899641 8.899641 0.684588 14.0000 28.0855
105 2 Si 14 10.268816 10.268816 4.792114 14.0000 28.0855
106 2 Si 14 6.161290 6.161290 6.161290 14.0000 28.0855
107 2 Si 14 7.530465 7.530465 10.268816 14.0000 28.0855
108 2 Si 14 10.268816 7.530465 7.530465 14.0000 28.0855
109 2 Si 14 7.530465 10.268816 7.530465 14.0000 28.0855
110 2 Si 14 6.161290 8.899641 8.899641 14.0000 28.0855
111 2 Si 14 8.899641 6.161290 8.899641 14.0000 28.0855
112 2 Si 14 8.899641 8.899641 6.161290 14.0000 28.0855
113 2 Si 14 10.268816 10.268816 10.268816 14.0000 28.0855
114 2 Si 14 6.161290 6.161290 11.637991 14.0000 28.0855
115 2 Si 14 7.530465 7.530465 15.745518 14.0000 28.0855
116 2 Si 14 10.268816 7.530465 13.007167 14.0000 28.0855
117 2 Si 14 7.530465 10.268816 13.007167 14.0000 28.0855
118 2 Si 14 6.161290 8.899641 14.376342 14.0000 28.0855
119 2 Si 14 8.899641 6.161290 14.376342 14.0000 28.0855
120 2 Si 14 10.268816 10.268816 15.745518 14.0000 28.0855
121 2 Si 14 6.161290 11.637991 0.684588 14.0000 28.0855
122 2 Si 14 7.530465 13.007167 4.792114 14.0000 28.0855
123 2 Si 14 10.268816 13.007167 2.053763 14.0000 28.0855
124 2 Si 14 7.530465 15.745518 2.053763 14.0000 28.0855
125 2 Si 14 6.161290 14.376342 3.422939 14.0000 28.0855
126 2 Si 14 8.899641 11.637991 3.422939 14.0000 28.0855
127 2 Si 14 8.899641 14.376342 0.684588 14.0000 28.0855
128 2 Si 14 10.268816 15.745518 4.792114 14.0000 28.0855
129 2 Si 14 6.161290 11.637991 6.161290 14.0000 28.0855
130 2 Si 14 7.530465 13.007167 10.268816 14.0000 28.0855
131 2 Si 14 10.268816 13.007167 7.530465 14.0000 28.0855
132 2 Si 14 7.530465 15.745518 7.530465 14.0000 28.0855
133 2 Si 14 6.161290 14.376342 8.899641 14.0000 28.0855
134 2 Si 14 8.899641 11.637991 8.899641 14.0000 28.0855
135 2 Si 14 8.899641 14.376342 6.161290 14.0000 28.0855
136 2 Si 14 10.268816 15.745518 10.268816 14.0000 28.0855
137 2 Si 14 6.161290 11.637991 11.637991 14.0000 28.0855
138 2 Si 14 7.530465 13.007167 15.745518 14.0000 28.0855
139 2 Si 14 10.268816 13.007167 13.007167 14.0000 28.0855
140 2 Si 14 7.530465 15.745518 13.007167 14.0000 28.0855
141 2 Si 14 6.161290 14.376342 14.376342 14.0000 28.0855
142 2 Si 14 8.899641 11.637991 14.376342 14.0000 28.0855
143 2 Si 14 8.899641 14.376342 11.637991 14.0000 28.0855
144 2 Si 14 10.268816 15.745518 15.745518 14.0000 28.0855
145 2 Si 14 11.637991 0.684588 0.684588 14.0000 28.0855
146 2 Si 14 13.007167 2.053763 4.792114 14.0000 28.0855
147 2 Si 14 15.745518 2.053763 2.053763 14.0000 28.0855
148 2 Si 14 13.007167 4.792114 2.053763 14.0000 28.0855
149 2 Si 14 11.637991 3.422939 3.422939 14.0000 28.0855
150 2 Si 14 14.376342 0.684588 3.422939 14.0000 28.0855
151 2 Si 14 14.376342 3.422939 0.684588 14.0000 28.0855
152 2 Si 14 15.745518 4.792114 4.792114 14.0000 28.0855
153 2 Si 14 11.637991 0.684588 6.161290 14.0000 28.0855
154 2 Si 14 13.007167 2.053763 10.268816 14.0000 28.0855
155 2 Si 14 15.745518 2.053763 7.530465 14.0000 28.0855
156 2 Si 14 13.007167 4.792114 7.530465 14.0000 28.0855
157 2 Si 14 11.637991 3.422939 8.899641 14.0000 28.0855
158 2 Si 14 14.376342 0.684588 8.899641 14.0000 28.0855
159 2 Si 14 14.376342 3.422939 6.161290 14.0000 28.0855
160 2 Si 14 15.745518 4.792114 10.268816 14.0000 28.0855
161 2 Si 14 11.637991 0.684588 11.637991 14.0000 28.0855
162 2 Si 14 13.007167 2.053763 15.745518 14.0000 28.0855
163 2 Si 14 15.745518 2.053763 13.007167 14.0000 28.0855
164 2 Si 14 13.007167 4.792114 13.007167 14.0000 28.0855
165 2 Si 14 11.637991 3.422939 14.376342 14.0000 28.0855
166 2 Si 14 14.376342 0.684588 14.376342 14.0000 28.0855
167 2 Si 14 14.376342 3.422939 11.637991 14.0000 28.0855
168 2 Si 14 15.745518 4.792114 15.745518 14.0000 28.0855
169 2 Si 14 11.637991 6.161290 0.684588 14.0000 28.0855
170 2 Si 14 13.007167 7.530465 4.792114 14.0000 28.0855
171 2 Si 14 15.745518 7.530465 2.053763 14.0000 28.0855
172 2 Si 14 13.007167 10.268816 2.053763 14.0000 28.0855
173 2 Si 14 11.637991 8.899641 3.422939 14.0000 28.0855
174 2 Si 14 14.376342 6.161290 3.422939 14.0000 28.0855
175 2 Si 14 14.376342 8.899641 0.684588 14.0000 28.0855
176 2 Si 14 15.745518 10.268816 4.792114 14.0000 28.0855
177 2 Si 14 11.637991 6.161290 6.161290 14.0000 28.0855
178 2 Si 14 13.007167 7.530465 10.268816 14.0000 28.0855
179 2 Si 14 15.745518 7.530465 7.530465 14.0000 28.0855
180 2 Si 14 13.007167 10.268816 7.530465 14.0000 28.0855
181 2 Si 14 11.637991 8.899641 8.899641 14.0000 28.0855
182 2 Si 14 14.376342 6.161290 8.899641 14.0000 28.0855
183 2 Si 14 14.376342 8.899641 6.161290 14.0000 28.0855
184 2 Si 14 15.745518 10.268816 10.268816 14.0000 28.0855
185 2 Si 14 11.637991 6.161290 11.637991 14.0000 28.0855
186 2 Si 14 13.007167 7.530465 15.745518 14.0000 28.0855
187 2 Si 14 15.745518 7.530465 13.007167 14.0000 28.0855
188 2 Si 14 13.007167 10.268816 13.007167 14.0000 28.0855
189 2 Si 14 11.637991 8.899641 14.376342 14.0000 28.0855
190 2 Si 14 14.376342 6.161290 14.376342 14.0000 28.0855
191 2 Si 14 14.376342 8.899641 11.637991 14.0000 28.0855
192 2 Si 14 15.745518 10.268816 15.745518 14.0000 28.0855
193 2 Si 14 11.637991 11.637991 0.684588 14.0000 28.0855
194 2 Si 14 13.007167 13.007167 4.792114 14.0000 28.0855
195 2 Si 14 15.745518 13.007167 2.053763 14.0000 28.0855
196 2 Si 14 13.007167 15.745518 2.053763 14.0000 28.0855
197 2 Si 14 11.637991 14.376342 3.422939 14.0000 28.0855
198 2 Si 14 14.376342 11.637991 3.422939 14.0000 28.0855
199 2 Si 14 14.376342 14.376342 0.684588 14.0000 28.0855
200 2 Si 14 15.745518 15.745518 4.792114 14.0000 28.0855
201 2 Si 14 11.637991 11.637991 6.161290 14.0000 28.0855
202 2 Si 14 13.007167 13.007167 10.268816 14.0000 28.0855
203 2 Si 14 15.745518 13.007167 7.530465 14.0000 28.0855
204 2 Si 14 13.007167 15.745518 7.530465 14.0000 28.0855
205 2 Si 14 11.637991 14.376342 8.899641 14.0000 28.0855
206 2 Si 14 14.376342 11.637991 8.899641 14.0000 28.0855
207 2 Si 14 14.376342 14.376342 6.161290 14.0000 28.0855
208 2 Si 14 15.745518 15.745518 10.268816 14.0000 28.0855
209 2 Si 14 11.637991 11.637991 11.637991 14.0000 28.0855
210 2 Si 14 13.007167 13.007167 15.745518 14.0000 28.0855
211 2 Si 14 15.745518 13.007167 13.007167 14.0000 28.0855
212 2 Si 14 13.007167 15.745518 13.007167 14.0000 28.0855
213 2 Si 14 11.637991 14.376342 14.376342 14.0000 28.0855
214 2 Si 14 14.376342 11.637991 14.376342 14.0000 28.0855
215 2 Si 14 14.376342 14.376342 11.637991 14.0000 28.0855
216 2 Si 14 15.745518 15.745518 15.745518 14.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 100 100
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
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.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -121 121 Points: 243
PW_GRID| Bounds 2 -121 121 Points: 243
PW_GRID| Bounds 3 -121 121 Points: 243
PW_GRID| Volume element (a.u.^3) 0.2086E-02 Volume (a.u.^3) 29930.7547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 298935.6 299133 298890
PW_GRID| G-Rays 1230.2 1231 1230
PW_GRID| Real Space Points 298935.6 354294 295245
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.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.1002E-01 Volume (a.u.^3) 29930.7547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 62208.0 62640 61920
PW_GRID| G-Rays 432.0 435 430
PW_GRID| Real Space Points 62208.0 62208 62208
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 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.5632E-01 Volume (a.u.^3) 29930.7547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 11071.7 11259 10935
PW_GRID| G-Rays 136.7 139 135
PW_GRID| Real Space Points 11071.7 13122 6561
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 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -24 23 Points: 48
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -24 23 Points: 48
PW_GRID| Volume element (a.u.^3) 0.2706 Volume (a.u.^3) 29930.7547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2304.0 2448 2208
PW_GRID| G-Rays 48.0 51 46
PW_GRID| Real Space Points 2304.0 2304 2304
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -121 121 Points: 243
RS_GRID| Bounds 2 -121 121 Points: 243
RS_GRID| Bounds 3 -121 121 Points: 243
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 36
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 36
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 36
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 153.0 153 153
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 132.8 133 132
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 132.8 133 132
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 30
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 108.0 108 108
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.0 96 96
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.0 96 96
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -24 23 Points: 48
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -24 23 Points: 48
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 1547
Number of occupied orbitals: 1547
Number of molecular orbitals: 1647
Spin 2
Number of electrons: 1546
Number of occupied orbitals: 1546
Number of molecular orbitals: 1646
Number of orbital functions: 4591
Number of independent orbital functions: 4591
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: Bi
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 83.00
Total number of electrons 83.00
Multiplicity doublet
Alpha Electrons
S 1.00 1.00 1.00 1.00 1.00 1.00
P 3.00 3.00 3.00 3.00 2.00
D 5.00 5.00 5.00
F 7.00
Beta Electrons
S 1.00 1.00 1.00 1.00 1.00 1.00
P 3.00 3.00 3.00 3.00 1.00
D 5.00 5.00 5.00
F 7.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 188.686 -16955.288867346222
2 50.5852 -17199.124192486979
3 2.47065 -17219.980351383481
4 0.228742 -17220.008789635605
5 0.445752E-02 -17220.010701489005
6 0.130764E-02 -17220.010702819050
7 0.287787E-03 -17220.010702871339
8 0.107624E-03 -17220.010702874384
9 0.849731E-05 -17220.010702874752
10 0.312919E-05 -17220.010702874770
11 0.675554E-06 -17220.010702874799
Energy components [Hartree] Total Energy :: -17220.010702874799
Band Energy :: -9822.673079039027
Kinetic Energy :: 18933.786573764275
Potential Energy :: -36153.797276639074
Virial (-V/T) :: 1.909485835587
Core Energy :: -24393.866935187561
XC Energy :: -331.993959999392
Coulomb Energy :: 7505.850192312156
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -1923.927198 -52352.721492
2 alpha 0 1.000 -278.124430 -7568.150612
3 alpha 0 1.000 -56.338643 -1533.052440
4 alpha 0 1.000 -9.878671 -268.812296
5 alpha 0 1.000 -1.166229 -31.734710
6 alpha 0 1.000 -0.062338 -1.696306
1 beta 0 1.000 -1923.926332 -52352.697930
2 beta 0 1.000 -278.123813 -7568.133839
3 beta 0 1.000 -56.337748 -1533.028100
4 beta 0 1.000 -9.876261 -268.746730
5 beta 0 1.000 -1.147431 -31.223176
6 beta 0 1.000 -0.053088 -1.444594
1 alpha 1 3.000 -500.875095 -13629.504488
2 alpha 1 3.000 -119.043842 -3239.347679
3 alpha 1 3.000 -26.259764 -714.564516
4 alpha 1 3.000 -4.298904 -116.979120
5 alpha 1 2.000 -0.353614 -9.622321
1 beta 1 3.000 -500.874440 -13629.486645
2 beta 1 3.000 -119.043194 -3239.330043
3 beta 1 3.000 -26.258783 -714.537829
4 beta 1 3.000 -4.296220 -116.906100
5 beta 1 1.000 -0.334310 -9.097038
1 alpha 2 5.000 -104.022896 -2830.606966
2 alpha 2 5.000 -19.243921 -523.653728
3 alpha 2 5.000 -1.875427 -51.032961
1 beta 2 5.000 -104.022288 -2830.590396
2 beta 2 5.000 -19.242902 -523.626004
3 beta 2 5.000 -1.870101 -50.888029
1 alpha 3 7.000 -9.174202 -249.642735
1 beta 3 7.000 -9.173077 -249.612132
Total Electron Density at R=0: 3095353.725747
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 14.00
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 0.704593 -287.982705089520
2 0.358467 -288.009832366211
3 0.127879E-01 -288.020040150547
4 0.314545E-02 -288.020113367242
5 0.556716E-05 -288.020116338529
6 0.107542E-07 -288.020116338568
Energy components [Hartree] Total Energy :: -288.020116338568
Band Energy :: -162.154936075536
Kinetic Energy :: 292.472910011745
Potential Energy :: -580.493026350313
Virial (-V/T) :: 1.984775363732
Core Energy :: -400.549179749037
XC Energy :: -19.647869732810
Coulomb Energy :: 132.176933143279
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -65.030319 -1769.564981
2 0 2.000 -5.040270 -137.152710
3 0 2.000 -0.387370 -10.540867
1 1 6.000 -3.491469 -95.007693
2 1 2.000 -0.145104 -3.948469
Total Electron Density at R=0: 1738.330602
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
1547 1547.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
1546 1546.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.10E+00 10.4 3.08823752 -81631.6493891942 -8.16E+04
2 P_Mix/Diag. 0.10E+00 16.5 3.29327592 -81839.9685428927 -2.08E+02
3 P_Mix/Diag. 0.10E+00 16.3 3.45063338 -82026.3675172310 -1.86E+02
4 P_Mix/Diag. 0.10E+00 16.3 3.47412611 -82193.2748976109 -1.67E+02
5 P_Mix/Diag. 0.10E+00 16.3 3.42080879 -82342.8236851542 -1.50E+02
6 P_Mix/Diag. 0.10E+00 16.3 3.31174768 -82476.8932968664 -1.34E+02
7 P_Mix/Diag. 0.10E+00 16.3 3.15636363 -82597.1439689654 -1.20E+02
8 P_Mix/Diag. 0.10E+00 16.2 2.97435176 -82705.0455735688 -1.08E+02
9 P_Mix/Diag. 0.10E+00 16.2 2.77901424 -82801.9019896703 -9.69E+01
10 P_Mix/Diag. 0.10E+00 16.2 2.57940647 -82888.8718515000 -8.70E+01
11 P_Mix/Diag. 0.10E+00 16.3 2.38165518 -82966.9863080763 -7.81E+01
12 P_Mix/Diag. 0.10E+00 16.2 2.18983143 -83037.1642966522 -7.02E+01
13 P_Mix/Diag. 0.10E+00 16.2 2.00655126 -83100.2257353262 -6.31E+01
14 P_Mix/Diag. 0.10E+00 16.4 1.83339780 -83156.9029646776 -5.67E+01
15 P_Mix/Diag. 0.10E+00 16.3 1.67122179 -83207.8507085600 -5.09E+01
16 P_Mix/Diag. 0.10E+00 16.2 1.52035752 -83253.6547763339 -4.58E+01
17 P_Mix/Diag. 0.10E+00 16.2 1.38077901 -83294.8396902634 -4.12E+01
18 P_Mix/Diag. 0.10E+00 16.2 1.25221345 -83331.8753906269 -3.70E+01
19 P_Mix/Diag. 0.10E+00 16.2 1.13422383 -83365.1831458414 -3.33E+01
20 P_Mix/Diag. 0.10E+00 16.2 1.02626904 -83395.1407743760 -3.00E+01
21 P_Mix/Diag. 0.10E+00 16.3 0.92774762 -83422.0872684937 -2.69E+01
22 P_Mix/Diag. 0.10E+00 16.3 0.83802927 -83446.3268961580 -2.42E+01
23 P_Mix/Diag. 0.10E+00 16.2 0.75647737 -83468.1328461550 -2.18E+01
24 P_Mix/Diag. 0.10E+00 16.2 0.68246488 -83487.7504721500 -1.96E+01
25 P_Mix/Diag. 0.10E+00 16.3 0.61538517 -83505.4001836241 -1.76E+01
26 P_Mix/Diag. 0.10E+00 16.3 0.55465922 -83521.2800251386 -1.59E+01
27 P_Mix/Diag. 0.10E+00 16.3 0.49974006 -83535.5679798947 -1.43E+01
28 P_Mix/Diag. 0.10E+00 16.2 0.45011523 -83548.4240289278 -1.29E+01
29 P_Mix/Diag. 0.10E+00 16.3 0.40530772 -83559.9919933305 -1.16E+01
30 P_Mix/Diag. 0.10E+00 16.2 0.36487594 -83570.4011835258 -1.04E+01
31 P_Mix/Diag. 0.10E+00 16.3 0.32841284 -83579.7678767174 -9.37E+00
32 P_Mix/Diag. 0.10E+00 16.3 0.29554467 -83588.1966411401 -8.43E+00
33 P_Mix/Diag. 0.10E+00 16.2 0.26592924 -83595.7815235682 -7.58E+00
34 P_Mix/Diag. 0.10E+00 16.2 0.24326413 -83602.6071146540 -6.83E+00
35 P_Mix/Diag. 0.10E+00 16.3 0.22838540 -83608.7495050217 -6.14E+00
36 P_Mix/Diag. 0.10E+00 16.3 0.21388476 -83614.2771436038 -5.53E+00
37 P_Mix/Diag. 0.10E+00 16.3 0.19985161 -83619.2516084374 -4.97E+00
38 P_Mix/Diag. 0.10E+00 16.3 0.18635255 -83623.7282990277 -4.48E+00
39 P_Mix/Diag. 0.10E+00 16.3 0.17343503 -83627.7570583990 -4.03E+00
40 P_Mix/Diag. 0.10E+00 16.2 0.16113050 -83631.3827320857 -3.63E+00
41 P_Mix/Diag. 0.10E+00 16.2 0.14945716 -83634.6456705455 -3.26E+00
42 P_Mix/Diag. 0.10E+00 16.3 0.13842232 -83637.5821807889 -2.94E+00
43 P_Mix/Diag. 0.10E+00 16.3 0.12802451 -83640.2249324170 -2.64E+00
44 P_Mix/Diag. 0.10E+00 16.3 0.11825518 -83642.6033227119 -2.38E+00
45 P_Mix/Diag. 0.10E+00 16.3 0.10910024 -83644.7438049458 -2.14E+00
46 P_Mix/Diag. 0.10E+00 16.3 0.10054133 -83646.6701836413 -1.93E+00
47 P_Mix/Diag. 0.10E+00 16.2 0.09255686 -83648.4038801326 -1.73E+00
48 DIIS/Diag. 0.52E-02 16.3 0.09845454 -83649.9641714325 -1.56E+00
49 DIIS/Diag. 0.91E-04 16.3 0.00001669 -83664.0053476825 -1.40E+01
50 DIIS/Diag. 0.99E-04 16.3 0.00018664 -83664.0053476835 -9.46E-10
51 DIIS/Diag. 0.67E-03 16.3 0.00064830 -83664.0053477600 -7.65E-08
52 DIIS/Diag. 0.17E-02 16.4 0.00049451 -83664.0053473369 4.23E-07
53 DIIS/Diag. 0.20E-05 16.3 0.00002601 -83664.0053476677 -3.31E-07
54 DIIS/Diag. 0.18E-05 16.3 0.00001895 -83664.0053476658 1.91E-09
55 DIIS/Diag. 0.12E-05 16.3 0.00000231 -83664.0053476642 1.57E-09
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1585.9120530291 1507.0879469709
Core density on regular grids: 3093.0000000000 0.0000000000
Hard and soft densities (Lebedev): -3590.5048031995 -2083.4175687273
Total Rho_soft + Rho1_hard - Rho1_soft -3092.9992875013
Total charge density (r-space): 0.0007124987
Total Rho_soft + Rho0_soft (g-space): 0.0000336018
Overlap energy of the core charge distribution: 0.00000002888046
Self energy of the core charge distribution: -30903.68959867691956
Core Hamiltonian energy: -55131.26930453094246
Hartree energy: 3783.75060789844611
Exchange-correlation energy: -891.75258873283019
GAPW| Exc from hard and soft atomic rho1: -3998.69279713416017
GAPW| local Eh = 1 center integrals: 3477.64833348333559
Total energy: -83664.00534766419150
Integrated absolute spin density : 1.1306342171
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.750000 0.830645
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Bi 1 41.439468 41.474702 0.085830 -0.035233
2 Si 2 7.000661 6.999473 -0.000134 0.001188
3 Si 2 6.999307 7.000168 0.000525 -0.000860
4 Si 2 7.000021 7.000209 -0.000230 -0.000188
5 Si 2 7.000021 7.000209 -0.000230 -0.000188
6 Si 2 7.000661 6.999473 -0.000134 0.001188
7 Si 2 7.000661 6.999473 -0.000134 0.001188
8 Si 2 7.002991 6.998420 -0.001412 0.004571
9 Si 2 7.000661 6.999556 -0.000217 0.001105
10 Si 2 7.000661 6.999473 -0.000134 0.001188
11 Si 2 7.005268 6.996899 -0.002167 0.008370
12 Si 2 7.000661 6.999556 -0.000217 0.001105
13 Si 2 7.000661 6.999556 -0.000217 0.001105
14 Si 2 7.000658 6.999142 0.000199 0.001516
15 Si 2 7.000658 6.999142 0.000199 0.001516
16 Si 2 7.002899 6.998203 -0.001101 0.004696
17 Si 2 7.006423 6.994204 -0.000627 0.012219
18 Si 2 6.996472 6.998735 0.004794 -0.002263
19 Si 2 7.000021 7.000209 -0.000230 -0.000188
20 Si 2 7.004356 6.997407 -0.001763 0.006949
21 Si 2 7.004356 6.997407 -0.001763 0.006949
22 Si 2 7.000658 6.999142 0.000199 0.001516
23 Si 2 7.000658 6.999142 0.000199 0.001516
24 Si 2 7.000655 6.998647 0.000698 0.002009
25 Si 2 7.000577 6.997448 0.001975 0.003128
26 Si 2 7.000658 6.999142 0.000199 0.001516
27 Si 2 7.005268 6.996899 -0.002167 0.008370
28 Si 2 7.004356 6.997407 -0.001763 0.006949
29 Si 2 7.005268 6.996899 -0.002167 0.008370
30 Si 2 6.996472 6.998735 0.004794 -0.002263
31 Si 2 7.000658 6.999142 0.000199 0.001516
32 Si 2 7.000656 6.998647 0.000698 0.002009
33 Si 2 7.004356 6.997407 -0.001763 0.006949
34 Si 2 7.000658 6.999142 0.000199 0.001516
35 Si 2 7.006421 6.995718 -0.002140 0.010703
36 Si 2 7.006423 6.994204 -0.000627 0.012219
37 Si 2 7.004356 6.997407 -0.001763 0.006949
38 Si 2 6.998099 6.999818 0.002083 -0.001719
39 Si 2 6.998011 6.998165 0.003824 -0.000155
40 Si 2 7.000656 6.998647 0.000698 0.002009
41 Si 2 7.007710 6.991387 0.000903 0.016323
42 Si 2 6.998099 6.999818 0.002083 -0.001719
43 Si 2 7.004356 6.997407 -0.001763 0.006949
44 Si 2 7.007710 6.991387 0.000903 0.016323
45 Si 2 7.006421 6.995718 -0.002140 0.010703
46 Si 2 6.998099 6.999818 0.002083 -0.001719
47 Si 2 6.999582 6.997678 0.002740 0.001904
48 Si 2 6.991511 6.995743 0.012746 -0.004232
49 Si 2 7.006423 6.994204 -0.000627 0.012219
50 Si 2 7.000658 6.999142 0.000199 0.001516
51 Si 2 7.000021 7.000209 -0.000230 -0.000188
52 Si 2 7.000661 6.999556 -0.000217 0.001105
53 Si 2 6.999307 7.000168 0.000525 -0.000860
54 Si 2 7.000661 6.999473 -0.000134 0.001188
55 Si 2 7.000658 6.999142 0.000199 0.001516
56 Si 2 7.002899 6.998203 -0.001101 0.004696
57 Si 2 7.000021 7.000209 -0.000230 -0.000188
58 Si 2 7.000658 6.999142 0.000199 0.001516
59 Si 2 7.004356 6.997407 -0.001763 0.006949
60 Si 2 7.000577 6.997448 0.001975 0.003128
61 Si 2 7.000021 7.000209 -0.000230 -0.000188
62 Si 2 7.000658 6.999142 0.000199 0.001516
63 Si 2 6.999582 6.997678 0.002740 0.001904
64 Si 2 7.002991 6.998420 -0.001412 0.004571
65 Si 2 7.004356 6.997407 -0.001763 0.006949
66 Si 2 6.998099 6.999818 0.002083 -0.001719
67 Si 2 7.000661 6.999556 -0.000217 0.001105
68 Si 2 7.006423 6.994204 -0.000627 0.012219
69 Si 2 7.005268 6.996899 -0.002167 0.008370
70 Si 2 7.000658 6.999142 0.000199 0.001516
71 Si 2 6.998011 6.998165 0.003824 -0.000155
72 Si 2 7.000655 6.998647 0.000698 0.002009
73 Si 2 7.000661 6.999556 -0.000217 0.001105
74 Si 2 7.000658 6.999142 0.000199 0.001516
75 Si 2 7.005268 6.996899 -0.002167 0.008370
76 Si 2 7.005268 6.996899 -0.002167 0.008370
77 Si 2 7.004356 6.997407 -0.001763 0.006949
78 Si 2 7.000658 6.999142 0.000199 0.001516
79 Si 2 6.996472 6.998735 0.004794 -0.002263
80 Si 2 7.000656 6.998647 0.000698 0.002009
81 Si 2 7.004356 6.997407 -0.001763 0.006949
82 Si 2 7.000658 6.999142 0.000199 0.001516
83 Si 2 7.006421 6.995718 -0.002140 0.010703
84 Si 2 7.004356 6.997407 -0.001763 0.006949
85 Si 2 7.006423 6.994204 -0.000627 0.012219
86 Si 2 6.998011 6.998165 0.003824 -0.000155
87 Si 2 6.998099 6.999818 0.002083 -0.001719
88 Si 2 7.000656 6.998647 0.000698 0.002009
89 Si 2 7.007710 6.991387 0.000903 0.016323
90 Si 2 6.998099 6.999818 0.002083 -0.001719
91 Si 2 7.004356 6.997407 -0.001763 0.006949
92 Si 2 7.006421 6.995718 -0.002140 0.010703
93 Si 2 7.007710 6.991387 0.000903 0.016323
94 Si 2 6.999582 6.997678 0.002740 0.001904
95 Si 2 6.998099 6.999818 0.002083 -0.001719
96 Si 2 6.991511 6.995743 0.012746 -0.004232
97 Si 2 7.006423 6.994204 -0.000627 0.012219
98 Si 2 6.999582 6.997678 0.002740 0.001904
99 Si 2 7.006421 6.995718 -0.002140 0.010703
100 Si 2 7.006421 6.995718 -0.002140 0.010703
101 Si 2 7.006421 6.995718 -0.002140 0.010703
102 Si 2 6.998099 6.999818 0.002083 -0.001719
103 Si 2 6.998099 6.999818 0.002083 -0.001719
104 Si 2 6.991511 6.995743 0.012746 -0.004232
105 Si 2 7.006421 6.995718 -0.002140 0.010703
106 Si 2 6.998011 6.998165 0.003824 -0.000155
107 Si 2 7.044232 6.975749 -0.019981 0.068483
108 Si 2 7.007710 6.991387 0.000903 0.016323
109 Si 2 7.007710 6.991387 0.000903 0.016323
110 Si 2 7.001958 7.007774 -0.009733 -0.005816
111 Si 2 7.001958 7.007774 -0.009733 -0.005816
112 Si 2 6.991511 6.995743 0.012746 -0.004232
113 Si 2 7.044232 6.975749 -0.019981 0.068483
114 Si 2 7.001958 7.007774 -0.009733 -0.005816
115 Si 2 7.007710 6.991387 0.000903 0.016323
116 Si 2 7.044232 6.975749 -0.019981 0.068483
117 Si 2 7.044232 6.975749 -0.019981 0.068483
118 Si 2 7.001958 7.007774 -0.009733 -0.005816
119 Si 2 7.001958 7.007774 -0.009733 -0.005816
120 Si 2 7.007710 6.991387 0.000903 0.016323
121 Si 2 6.998011 6.998165 0.003824 -0.000155
122 Si 2 7.004356 6.997407 -0.001763 0.006949
123 Si 2 7.004356 6.997407 -0.001763 0.006949
124 Si 2 7.005268 6.996899 -0.002167 0.008370
125 Si 2 7.000658 6.999142 0.000199 0.001516
126 Si 2 6.998099 6.999818 0.002083 -0.001719
127 Si 2 7.000656 6.998647 0.000698 0.002009
128 Si 2 7.005268 6.996899 -0.002167 0.008370
129 Si 2 6.999582 6.997678 0.002740 0.001904
130 Si 2 7.007710 6.991387 0.000903 0.016323
131 Si 2 7.006423 6.994204 -0.000627 0.012219
132 Si 2 7.004356 6.997407 -0.001763 0.006949
133 Si 2 6.999582 6.997678 0.002740 0.001904
134 Si 2 7.001958 7.007774 -0.009733 -0.005816
135 Si 2 7.000656 6.998647 0.000698 0.002009
136 Si 2 7.006421 6.995718 -0.002140 0.010703
137 Si 2 7.001958 7.007774 -0.009733 -0.005816
138 Si 2 7.006423 6.994204 -0.000627 0.012219
139 Si 2 7.007710 6.991387 0.000903 0.016323
140 Si 2 7.006421 6.995718 -0.002140 0.010703
141 Si 2 6.998011 6.998165 0.003824 -0.000155
142 Si 2 7.001958 7.007774 -0.009733 -0.005816
143 Si 2 6.991511 6.995743 0.012746 -0.004232
144 Si 2 7.004356 6.997407 -0.001763 0.006949
145 Si 2 7.000658 6.999142 0.000199 0.001516
146 Si 2 7.000021 7.000209 -0.000230 -0.000188
147 Si 2 6.999307 7.000168 0.000525 -0.000860
148 Si 2 7.000661 6.999556 -0.000217 0.001105
149 Si 2 7.000658 6.999142 0.000199 0.001516
150 Si 2 7.000661 6.999473 -0.000134 0.001188
151 Si 2 7.002899 6.998203 -0.001101 0.004696
152 Si 2 7.000021 7.000209 -0.000230 -0.000188
153 Si 2 7.000658 6.999142 0.000199 0.001516
154 Si 2 7.004356 6.997407 -0.001763 0.006949
155 Si 2 7.000021 7.000209 -0.000230 -0.000188
156 Si 2 7.000577 6.997448 0.001975 0.003128
157 Si 2 6.999582 6.997678 0.002740 0.001904
158 Si 2 7.000658 6.999142 0.000199 0.001516
159 Si 2 7.002991 6.998420 -0.001412 0.004571
160 Si 2 7.004356 6.997407 -0.001763 0.006949
161 Si 2 6.998099 6.999818 0.002083 -0.001719
162 Si 2 7.000661 6.999556 -0.000217 0.001105
163 Si 2 7.005268 6.996899 -0.002167 0.008370
164 Si 2 7.006423 6.994204 -0.000627 0.012219
165 Si 2 6.998011 6.998165 0.003824 -0.000155
166 Si 2 7.000658 6.999142 0.000199 0.001516
167 Si 2 7.000655 6.998647 0.000698 0.002009
168 Si 2 7.000661 6.999556 -0.000217 0.001105
169 Si 2 6.998011 6.998165 0.003824 -0.000155
170 Si 2 7.004356 6.997407 -0.001763 0.006949
171 Si 2 7.005268 6.996899 -0.002167 0.008370
172 Si 2 7.004356 6.997407 -0.001763 0.006949
173 Si 2 6.998099 6.999818 0.002083 -0.001719
174 Si 2 7.000658 6.999142 0.000199 0.001516
175 Si 2 7.000656 6.998647 0.000698 0.002009
176 Si 2 7.005268 6.996899 -0.002167 0.008370
177 Si 2 6.999582 6.997678 0.002740 0.001904
178 Si 2 7.007710 6.991387 0.000903 0.016323
179 Si 2 7.004356 6.997407 -0.001763 0.006949
180 Si 2 7.006423 6.994204 -0.000627 0.012219
181 Si 2 7.001958 7.007774 -0.009733 -0.005816
182 Si 2 6.999582 6.997678 0.002740 0.001904
183 Si 2 7.000656 6.998647 0.000698 0.002009
184 Si 2 7.006421 6.995718 -0.002140 0.010703
185 Si 2 7.001958 7.007774 -0.009733 -0.005816
186 Si 2 7.006423 6.994204 -0.000627 0.012219
187 Si 2 7.006421 6.995718 -0.002140 0.010703
188 Si 2 7.007710 6.991387 0.000903 0.016323
189 Si 2 7.001958 7.007774 -0.009733 -0.005816
190 Si 2 6.998011 6.998165 0.003824 -0.000155
191 Si 2 6.991511 6.995743 0.012746 -0.004232
192 Si 2 7.004356 6.997407 -0.001763 0.006949
193 Si 2 6.999582 6.997678 0.002740 0.001904
194 Si 2 7.000661 6.999556 -0.000217 0.001105
195 Si 2 7.000021 7.000209 -0.000230 -0.000188
196 Si 2 7.000021 7.000209 -0.000230 -0.000188
197 Si 2 7.000658 6.999142 0.000199 0.001516
198 Si 2 7.000658 6.999142 0.000199 0.001516
199 Si 2 7.002991 6.998420 -0.001412 0.004571
200 Si 2 6.999307 7.000168 0.000525 -0.000860
201 Si 2 6.998011 6.998165 0.003824 -0.000155
202 Si 2 7.006423 6.994204 -0.000627 0.012219
203 Si 2 7.000661 6.999556 -0.000217 0.001105
204 Si 2 7.000661 6.999556 -0.000217 0.001105
205 Si 2 6.998011 6.998165 0.003824 -0.000155
206 Si 2 6.998011 6.998165 0.003824 -0.000155
207 Si 2 7.002899 6.998203 -0.001101 0.004696
208 Si 2 7.005268 6.996899 -0.002167 0.008370
209 Si 2 7.001958 7.007774 -0.009733 -0.005816
210 Si 2 7.000577 6.997448 0.001975 0.003128
211 Si 2 7.004356 6.997407 -0.001763 0.006949
212 Si 2 7.004356 6.997407 -0.001763 0.006949
213 Si 2 6.999582 6.997678 0.002740 0.001904
214 Si 2 6.999582 6.997678 0.002740 0.001904
215 Si 2 7.000655 6.998647 0.000698 0.002009
216 Si 2 7.000021 7.000209 -0.000230 -0.000188
# Total charge and spin 1547.000000 1546.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Bi 1 83.000 43.242 43.193 0.048 -3.435
2 Si 2 14.000 7.000 7.000 0.001 -0.000
3 Si 2 14.000 7.000 7.000 0.000 0.000
4 Si 2 14.000 7.000 7.000 0.001 -0.000
5 Si 2 14.000 7.000 7.000 0.001 -0.000
6 Si 2 14.000 7.000 7.000 0.001 -0.000
7 Si 2 14.000 7.000 7.000 0.001 -0.000
8 Si 2 14.000 7.001 6.999 0.002 -0.000
9 Si 2 14.000 7.001 6.999 0.002 -0.000
10 Si 2 14.000 7.000 7.000 0.001 -0.000
11 Si 2 14.000 7.002 6.998 0.005 -0.000
12 Si 2 14.000 7.001 6.999 0.002 -0.000
13 Si 2 14.000 7.001 6.999 0.002 -0.000
14 Si 2 14.000 7.001 6.999 0.003 -0.000
15 Si 2 14.000 7.001 6.999 0.003 -0.000
16 Si 2 14.000 7.001 6.999 0.002 -0.001
17 Si 2 14.000 7.004 6.996 0.007 0.000
18 Si 2 14.000 7.002 6.997 0.004 0.001
19 Si 2 14.000 7.000 7.000 0.001 -0.000
20 Si 2 14.000 7.003 6.998 0.004 -0.001
21 Si 2 14.000 7.003 6.998 0.004 -0.001
22 Si 2 14.000 7.001 6.999 0.003 -0.000
23 Si 2 14.000 7.001 6.999 0.003 -0.000
24 Si 2 14.000 7.002 6.998 0.005 -0.000
25 Si 2 14.000 7.002 6.999 0.004 -0.001
26 Si 2 14.000 7.001 6.999 0.003 -0.000
27 Si 2 14.000 7.002 6.998 0.005 -0.000
28 Si 2 14.000 7.003 6.998 0.004 -0.001
29 Si 2 14.000 7.002 6.998 0.005 -0.000
30 Si 2 14.000 7.002 6.997 0.004 0.001
31 Si 2 14.000 7.001 6.999 0.003 -0.000
32 Si 2 14.000 7.002 6.998 0.005 -0.000
33 Si 2 14.000 7.003 6.998 0.004 -0.001
34 Si 2 14.000 7.001 6.999 0.003 -0.000
35 Si 2 14.000 7.004 6.998 0.006 -0.002
36 Si 2 14.000 7.004 6.996 0.007 0.000
37 Si 2 14.000 7.003 6.998 0.004 -0.001
38 Si 2 14.000 7.001 6.999 0.003 -0.000
39 Si 2 14.000 7.003 6.998 0.004 -0.001
40 Si 2 14.000 7.002 6.998 0.005 -0.000
41 Si 2 14.000 7.001 6.993 0.008 0.006
42 Si 2 14.000 7.001 6.999 0.003 -0.000
43 Si 2 14.000 7.003 6.998 0.004 -0.001
44 Si 2 14.000 7.001 6.993 0.008 0.006
45 Si 2 14.000 7.004 6.998 0.006 -0.002
46 Si 2 14.000 7.001 6.999 0.003 -0.000
47 Si 2 14.000 7.003 6.998 0.005 -0.000
48 Si 2 14.000 7.002 6.999 0.003 -0.001
49 Si 2 14.000 7.004 6.996 0.007 0.000
50 Si 2 14.000 7.001 6.999 0.003 -0.000
51 Si 2 14.000 7.000 7.000 0.001 -0.000
52 Si 2 14.000 7.001 6.999 0.002 -0.000
53 Si 2 14.000 7.000 7.000 0.000 0.000
54 Si 2 14.000 7.000 7.000 0.001 -0.000
55 Si 2 14.000 7.001 6.999 0.003 -0.000
56 Si 2 14.000 7.001 6.999 0.002 -0.001
57 Si 2 14.000 7.000 7.000 0.001 -0.000
58 Si 2 14.000 7.001 6.999 0.003 -0.000
59 Si 2 14.000 7.003 6.998 0.004 -0.001
60 Si 2 14.000 7.002 6.999 0.004 -0.001
61 Si 2 14.000 7.000 7.000 0.001 -0.000
62 Si 2 14.000 7.001 6.999 0.003 -0.000
63 Si 2 14.000 7.003 6.998 0.005 -0.000
64 Si 2 14.000 7.001 6.999 0.002 -0.000
65 Si 2 14.000 7.003 6.998 0.004 -0.001
66 Si 2 14.000 7.001 6.999 0.003 -0.000
67 Si 2 14.000 7.001 6.999 0.002 -0.000
68 Si 2 14.000 7.004 6.996 0.007 0.000
69 Si 2 14.000 7.002 6.998 0.005 -0.000
70 Si 2 14.000 7.001 6.999 0.003 -0.000
71 Si 2 14.000 7.003 6.998 0.004 -0.001
72 Si 2 14.000 7.002 6.998 0.005 -0.000
73 Si 2 14.000 7.001 6.999 0.002 -0.000
74 Si 2 14.000 7.001 6.999 0.003 -0.000
75 Si 2 14.000 7.002 6.998 0.005 -0.000
76 Si 2 14.000 7.002 6.998 0.005 -0.000
77 Si 2 14.000 7.003 6.998 0.004 -0.001
78 Si 2 14.000 7.001 6.999 0.003 -0.000
79 Si 2 14.000 7.002 6.997 0.004 0.001
80 Si 2 14.000 7.002 6.998 0.005 -0.000
81 Si 2 14.000 7.003 6.998 0.004 -0.001
82 Si 2 14.000 7.001 6.999 0.003 -0.000
83 Si 2 14.000 7.004 6.998 0.006 -0.002
84 Si 2 14.000 7.003 6.998 0.004 -0.001
85 Si 2 14.000 7.004 6.996 0.007 0.000
86 Si 2 14.000 7.003 6.998 0.004 -0.001
87 Si 2 14.000 7.001 6.999 0.003 -0.000
88 Si 2 14.000 7.002 6.998 0.005 -0.000
89 Si 2 14.000 7.001 6.993 0.008 0.006
90 Si 2 14.000 7.001 6.999 0.003 -0.000
91 Si 2 14.000 7.003 6.998 0.004 -0.001
92 Si 2 14.000 7.004 6.998 0.006 -0.002
93 Si 2 14.000 7.001 6.993 0.008 0.006
94 Si 2 14.000 7.003 6.998 0.005 -0.000
95 Si 2 14.000 7.001 6.999 0.003 -0.000
96 Si 2 14.000 7.002 6.999 0.003 -0.001
97 Si 2 14.000 7.004 6.996 0.007 0.000
98 Si 2 14.000 7.003 6.998 0.005 -0.000
99 Si 2 14.000 7.004 6.998 0.006 -0.002
100 Si 2 14.000 7.004 6.998 0.006 -0.002
101 Si 2 14.000 7.004 6.998 0.006 -0.002
102 Si 2 14.000 7.001 6.999 0.003 -0.000
103 Si 2 14.000 7.001 6.999 0.003 -0.000
104 Si 2 14.000 7.002 6.999 0.003 -0.001
105 Si 2 14.000 7.004 6.998 0.006 -0.002
106 Si 2 14.000 7.003 6.998 0.004 -0.001
107 Si 2 14.000 6.645 6.620 0.026 0.735
108 Si 2 14.000 7.001 6.993 0.008 0.006
109 Si 2 14.000 7.001 6.993 0.008 0.006
110 Si 2 14.000 6.982 6.975 0.007 0.042
111 Si 2 14.000 6.982 6.975 0.007 0.042
112 Si 2 14.000 7.002 6.999 0.003 -0.001
113 Si 2 14.000 6.645 6.620 0.026 0.735
114 Si 2 14.000 6.982 6.975 0.007 0.042
115 Si 2 14.000 7.001 6.993 0.008 0.006
116 Si 2 14.000 6.645 6.620 0.026 0.735
117 Si 2 14.000 6.645 6.620 0.026 0.735
118 Si 2 14.000 6.982 6.975 0.007 0.042
119 Si 2 14.000 6.982 6.975 0.007 0.042
120 Si 2 14.000 7.001 6.993 0.008 0.006
121 Si 2 14.000 7.003 6.998 0.004 -0.001
122 Si 2 14.000 7.003 6.998 0.004 -0.001
123 Si 2 14.000 7.003 6.998 0.004 -0.001
124 Si 2 14.000 7.002 6.998 0.005 -0.000
125 Si 2 14.000 7.001 6.999 0.003 -0.000
126 Si 2 14.000 7.001 6.999 0.003 -0.000
127 Si 2 14.000 7.002 6.998 0.005 -0.000
128 Si 2 14.000 7.002 6.998 0.005 -0.000
129 Si 2 14.000 7.003 6.998 0.005 -0.000
130 Si 2 14.000 7.001 6.993 0.008 0.006
131 Si 2 14.000 7.004 6.996 0.007 0.000
132 Si 2 14.000 7.003 6.998 0.004 -0.001
133 Si 2 14.000 7.003 6.998 0.005 -0.000
134 Si 2 14.000 6.982 6.975 0.007 0.042
135 Si 2 14.000 7.002 6.998 0.005 -0.000
136 Si 2 14.000 7.004 6.998 0.006 -0.002
137 Si 2 14.000 6.982 6.975 0.007 0.042
138 Si 2 14.000 7.004 6.996 0.007 0.000
139 Si 2 14.000 7.001 6.993 0.008 0.006
140 Si 2 14.000 7.004 6.998 0.006 -0.002
141 Si 2 14.000 7.003 6.998 0.004 -0.001
142 Si 2 14.000 6.982 6.975 0.007 0.042
143 Si 2 14.000 7.002 6.999 0.003 -0.001
144 Si 2 14.000 7.003 6.998 0.004 -0.001
145 Si 2 14.000 7.001 6.999 0.003 -0.000
146 Si 2 14.000 7.000 7.000 0.001 -0.000
147 Si 2 14.000 7.000 7.000 0.000 0.000
148 Si 2 14.000 7.001 6.999 0.002 -0.000
149 Si 2 14.000 7.001 6.999 0.003 -0.000
150 Si 2 14.000 7.000 7.000 0.001 -0.000
151 Si 2 14.000 7.001 6.999 0.002 -0.001
152 Si 2 14.000 7.000 7.000 0.001 -0.000
153 Si 2 14.000 7.001 6.999 0.003 -0.000
154 Si 2 14.000 7.003 6.998 0.004 -0.001
155 Si 2 14.000 7.000 7.000 0.001 -0.000
156 Si 2 14.000 7.002 6.999 0.004 -0.001
157 Si 2 14.000 7.003 6.998 0.005 -0.000
158 Si 2 14.000 7.001 6.999 0.003 -0.000
159 Si 2 14.000 7.001 6.999 0.002 -0.000
160 Si 2 14.000 7.003 6.998 0.004 -0.001
161 Si 2 14.000 7.001 6.999 0.003 -0.000
162 Si 2 14.000 7.001 6.999 0.002 -0.000
163 Si 2 14.000 7.002 6.998 0.005 -0.000
164 Si 2 14.000 7.004 6.996 0.007 0.000
165 Si 2 14.000 7.003 6.998 0.004 -0.001
166 Si 2 14.000 7.001 6.999 0.003 -0.000
167 Si 2 14.000 7.002 6.998 0.005 -0.000
168 Si 2 14.000 7.001 6.999 0.002 -0.000
169 Si 2 14.000 7.003 6.998 0.004 -0.001
170 Si 2 14.000 7.003 6.998 0.004 -0.001
171 Si 2 14.000 7.002 6.998 0.005 -0.000
172 Si 2 14.000 7.003 6.998 0.004 -0.001
173 Si 2 14.000 7.001 6.999 0.003 -0.000
174 Si 2 14.000 7.001 6.999 0.003 -0.000
175 Si 2 14.000 7.002 6.998 0.005 -0.000
176 Si 2 14.000 7.002 6.998 0.005 -0.000
177 Si 2 14.000 7.003 6.998 0.005 -0.000
178 Si 2 14.000 7.001 6.993 0.008 0.006
179 Si 2 14.000 7.003 6.998 0.004 -0.001
180 Si 2 14.000 7.004 6.996 0.007 0.000
181 Si 2 14.000 6.982 6.975 0.007 0.042
182 Si 2 14.000 7.003 6.998 0.005 -0.000
183 Si 2 14.000 7.002 6.998 0.005 -0.000
184 Si 2 14.000 7.004 6.998 0.006 -0.002
185 Si 2 14.000 6.982 6.975 0.007 0.042
186 Si 2 14.000 7.004 6.996 0.007 0.000
187 Si 2 14.000 7.004 6.998 0.006 -0.002
188 Si 2 14.000 7.001 6.993 0.008 0.006
189 Si 2 14.000 6.982 6.975 0.007 0.042
190 Si 2 14.000 7.003 6.998 0.004 -0.001
191 Si 2 14.000 7.002 6.999 0.003 -0.001
192 Si 2 14.000 7.003 6.998 0.004 -0.001
193 Si 2 14.000 7.003 6.998 0.005 -0.000
194 Si 2 14.000 7.001 6.999 0.002 -0.000
195 Si 2 14.000 7.000 7.000 0.001 -0.000
196 Si 2 14.000 7.000 7.000 0.001 -0.000
197 Si 2 14.000 7.001 6.999 0.003 -0.000
198 Si 2 14.000 7.001 6.999 0.003 -0.000
199 Si 2 14.000 7.001 6.999 0.002 -0.000
200 Si 2 14.000 7.000 7.000 0.000 0.000
201 Si 2 14.000 7.003 6.998 0.004 -0.001
202 Si 2 14.000 7.004 6.996 0.007 0.000
203 Si 2 14.000 7.001 6.999 0.002 -0.000
204 Si 2 14.000 7.001 6.999 0.002 -0.000
205 Si 2 14.000 7.003 6.998 0.004 -0.001
206 Si 2 14.000 7.003 6.998 0.004 -0.001
207 Si 2 14.000 7.001 6.999 0.002 -0.001
208 Si 2 14.000 7.002 6.998 0.005 -0.000
209 Si 2 14.000 6.982 6.975 0.007 0.042
210 Si 2 14.000 7.002 6.999 0.004 -0.001
211 Si 2 14.000 7.003 6.998 0.004 -0.001
212 Si 2 14.000 7.003 6.998 0.004 -0.001
213 Si 2 14.000 7.003 6.998 0.005 -0.000
214 Si 2 14.000 7.003 6.998 0.005 -0.000
215 Si 2 14.000 7.002 6.998 0.005 -0.000
216 Si 2 14.000 7.000 7.000 0.001 -0.000
Total Charge 0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-3296.61382496 -599.14451641 -492.86125123 -492.86125123
-492.86125123 -145.26863609 -114.07872208 -114.07872208
-114.07872208 -95.73355199 -95.73355199 -95.73355199
-95.73353430 -95.73353430 -65.21461575 -65.21461575
-65.21461575 -65.21452422 -65.20922562 -65.20922561
-65.20921574 -65.20921574 -65.20921574 -65.20919174
-65.20919174 -65.20919174 -65.20916707 -65.20916706
-65.20916706 -65.20911047 -65.20617409 -65.20617408
-65.20617408 -65.20617120 -65.20617120 -65.20617119
-65.20615438 -65.20615438 -65.20611586 -65.20611586
-65.20611586 -65.20609535 -65.20569360 -65.20569360
-65.20569360 -65.20568736 -65.20568736 -65.20568736
-65.20568617 -65.20568616 -65.20564513 -65.20564131
-65.20564131 -65.20564131 -65.20460218 -65.20460218
-65.20459894 -65.20459894 -65.20459893 -65.20459403
-65.20459402 -65.20459402 -65.20457485 -65.20455265
-65.20455265 -65.20455265 -65.20441284 -65.20440266
-65.20440266 -65.20440108 -65.20440108 -65.20440108
-65.20439849 -65.20439271 -65.20439271 -65.20439271
-65.20438510 -65.20438510 -65.20438510 -65.20438398
-65.20438398 -65.20438398 -65.20438320 -65.20438319
-65.20433217 -65.20433217 -65.20433217 -65.20432830
-65.20432829 -65.20432738 -65.20432738 -65.20432738
-65.20429345 -65.20428425 -65.20428425 -65.20428425
-65.20427270 -65.20427270 -65.20427270 -65.20427172
-65.20427172 -65.20427172 -65.20425671 -65.20425671
-65.20425671 -65.20425139 -65.20423750 -65.20423750
-65.20421145 -65.20421145 -65.20421145 -65.20420426
-65.20420425 -65.20420425 -65.20420211 -65.20419815
-65.20419815 -65.20419815 -65.20418969 -65.20418969
-65.20417920 -65.20417920 -65.20417920 -65.20417272
-65.20417272 -65.20417272 -65.20415715 -65.20415715
-65.20415715 -65.20415353 -65.20415353 -65.20414651
-65.20413379 -65.20413379 -65.20412995 -65.20412735
-65.20412735 -65.20412734 -65.20412697 -65.20412697
-65.20412697 -65.20412658 -65.20412658 -65.20411621
-65.20410041 -65.20410041 -65.20410041 -65.20409696
-65.20409696 -65.20409696 -65.20408874 -65.20408873
-65.20408597 -65.20408597 -65.20408597 -65.20408215
-65.20408215 -65.20408215 -65.20408192 -65.20407594
-65.20406844 -65.20406844 -65.20406844 -65.20406432
-65.20406432 -65.20406432 -65.20406202 -65.20406202
-65.20406058 -65.20405093 -65.20405093 -65.20404283
-65.20404282 -65.20404282 -65.20404116 -65.20404116
-65.20404116 -65.20403576 -65.20403576 -65.20403576
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0.09417561 0.09417562 0.09417562 0.11684820
0.11684821 0.11684821 0.11856547 0.11856547
0.11856548 0.11943214 0.12013279 0.12013280
0.12013280 0.12080735 0.12080736 0.12088473
0.12088474 0.12088474 0.12116704 0.12116705
0.12116706 0.12195364 0.12195366 0.12209654
0.12209654 0.12209655 0.12221528 0.12221529
0.12221529 0.12232821 0.12232822 0.12232823
0.12235150 0.13193875 0.13193876 0.13193876
0.13393501 0.13393502 0.13393502 0.13402184
0.13402184 0.13402184 0.13492172 0.13492172
0.13492172 0.13495391 0.13559175 0.13559175
0.13559175 0.13574255 0.13574255 0.13574255
0.13575825 0.13575825 0.13594578 0.13594578
0.13594578 0.13815045 0.13815046 0.13815547
0.13815548 0.13815548 0.13893723 0.13893723
0.13893724 0.13936753 0.13936754 0.13936754
0.13947601 0.13956796 0.13969554 0.13969556
0.13969556 0.13979814 0.13979814 0.13979815
0.13991936 0.13991936 0.13991937 0.13992758
0.13992759 0.14532433 0.14532433 0.14532433
0.14546491 0.14546491 0.14546491 0.14572190
0.14572190 0.14579618 0.14584287 0.14584287
0.14584287 0.14597854 0.14739483 0.14739483
0.14739483 0.14786364 0.14786364 0.15641101
0.15641101 0.15641101 0.15675508 0.15675508
0.15675508 0.15731061 0.15731061 0.15807908
0.15808976 0.15808976 0.15808977 0.15809127
0.15809128 0.15809128 0.15809268 0.15809269
0.15817035 0.15817035 0.15817035 0.15841305
0.15841306 0.15841306 0.15845141 0.17839970
0.17839970 0.17839970 0.17905909 0.17905909
0.17905909 0.17977707 0.17977707 0.17977707
0.18002745 0.18002745 0.18002745 0.18538532
0.18538532 0.18538532 0.18566533 0.18566533
0.18566533 0.18589242 0.18589242 0.18636058
0.18636058 0.18639752 0.18639752 0.18639752
0.18640264 0.18640264 0.18640264 0.20140209
0.20140209 0.20140209 0.20166916 0.20166916
0.20211936 0.20211936 0.20211936 0.20251578
0.20251578 0.20251578 0.20268935 0.22331286
0.22331286 0.22331286 0.24913433
Fermi Energy [eV] : 6.779290
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
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-3.07368655 -3.07368655 -3.07368655 -3.07367702
-3.07367702 -3.07367702 -3.07367290 -3.07367290
-3.07367290 -3.07366947 -3.07366946 -3.07366946
-3.07366787 -3.07366657 -3.07366657 -3.07366657
-3.07366554 -3.07366554 -3.07366554 -3.07366457
-3.07366457 -3.07365544 -3.07365544 -3.07365544
-3.07364905 -3.07364904 -3.07364864 -3.07364700
-3.07364589 -3.07364589 -3.07363827 -3.07363827
-3.07363827 -3.07363368 -3.07363237 -3.07363237
-3.07363237 -3.07361711 -3.07361711 -3.07361711
-3.07361295 -3.07361295 -3.07361295 -3.07360855
-3.07360855 -3.07360855 -3.07360346 -3.07360346
-3.07360346 -3.07360345 -3.07360345 -3.07360345
-3.07360179 -3.07360179 -3.07359635 -3.07359634
-3.07359466 -3.07359466 -3.07359466 -3.07359150
-3.07357667 -3.07357667 -3.07357667 -3.07357187
-3.07357187 -3.07357187 -3.07352400 -3.07352400
-3.07351954 -3.07351954 -3.07351954 -3.07350116
-3.07350116 -3.07350116 -3.07348420 -3.07348420
-3.07348420 -3.07346336 -2.96995957 -2.96995957
-2.96995956 -0.71414227 -0.71414226 -0.71414226
-0.70960361 -0.70960360 -0.30303787 -0.21023635
-0.19434368 -0.19434368 -0.19434368 -0.19357299
-0.19357298 -0.19026304 -0.17865195 -0.17865195
-0.17865195 -0.17719732 -0.17719732 -0.17719732
-0.17683260 -0.17683260 -0.17683260 -0.17675449
-0.17675449 -0.17024736 -0.16257927 -0.16257926
-0.16257926 -0.16190025 -0.16190025 -0.16190025
-0.16152830 -0.15533639 -0.14383030 -0.14383030
-0.14383030 -0.14291990 -0.14291990 -0.14009402
-0.13307845 -0.13307844 -0.13307844 -0.12945775
-0.12945775 -0.12945774 -0.12936183 -0.12936183
-0.12931947 -0.12931946 -0.12931946 -0.12870144
-0.12870144 -0.12870143 -0.12864678 -0.12864677
-0.12859536 -0.12859536 -0.12859535 -0.12839037
-0.12839037 -0.12839036 -0.12828251 -0.12505477
-0.12390574 -0.12390573 -0.12390572 -0.12194821
-0.12194820 -0.12194820 -0.12186508 -0.12186508
-0.12186506 -0.12161493 -0.12161491 -0.12151007
-0.12151006 -0.12151005 -0.12142056 -0.12142054
-0.12135365 -0.12134162 -0.12134160 -0.12134160
-0.12131583 -0.12131583 -0.12131582 -0.09945897
-0.09527239 -0.09527239 -0.09527239 -0.09426692
-0.09426692 -0.09426692 -0.09393028 -0.09393028
-0.09372212 -0.09372212 -0.09372212 -0.07327769
-0.06450100 -0.06450098 -0.06450098 -0.06239242
-0.06239240 -0.06039632 -0.05981255 -0.05981253
-0.05981253 -0.05840976 -0.05840976 -0.05840975
-0.05829934 -0.05829933 -0.05788706 -0.05788706
-0.05788705 -0.05747113 -0.05747112 -0.05747112
-0.05729298 -0.05729296 -0.05729296 -0.05729260
-0.05729259 -0.05713032 -0.05713032 -0.05713031
-0.05706522 -0.03200467 -0.02804234 -0.02804234
-0.02804234 -0.02451676 -0.02451676 -0.02451676
-0.02412644 -0.02412644 -0.02395626 -0.02395626
-0.02395626 -0.02127192 -0.02127192 -0.02127192
-0.02038620 -0.01737915 -0.01737914 -0.01737914
-0.01734004 -0.01734004 -0.01734003 -0.01726467
-0.01726467 -0.01706206 -0.01694415 -0.01694415
-0.01694414 -0.01688942 -0.01688941 -0.01686025
-0.01686025 -0.01686025 -0.01676396 -0.01676396
-0.01676395 0.00856574 0.01316039 0.01316039
0.01316039 0.01610459 0.01610459 0.01610459
0.01625732 0.01625732 0.01625732 0.01635120
0.01635120 0.01686623 0.01686623 0.01686623
0.01694268 0.01694268 0.01699523 0.01699523
0.01699523 0.01717835 0.01717835 0.01717835
0.01726149 0.02773973 0.02773973 0.02773973
0.02797041 0.02871233 0.02871233 0.02871233
0.02888613 0.03838448 0.03894321 0.03894321
0.03894321 0.03934600 0.03934600 0.05935981
0.05935981 0.05935982 0.06276781 0.06276781
0.06376278 0.06376278 0.06376278 0.06382514
0.06382514 0.06382514 0.06402656 0.08120434
0.08120435 0.08120435 0.08302795 0.08616183
0.08616183 0.08616183 0.08691295 0.08691295
0.08691295 0.08715157 0.08715157 0.08745218
0.08745218 0.08745218 0.08915032 0.08915032
0.08981419 0.08981419 0.08981419 0.09066097
0.09066097 0.09066097 0.09087147 0.09133901
0.09133901 0.09133901 0.09143496 0.09160845
0.09160845 0.09160845 0.09167129 0.09167129
0.09173707 0.09173707 0.09173707 0.09308395
0.09308395 0.09308396 0.09311112 0.09342759
0.09342760 0.09342760 0.09354371 0.09354371
0.09367121 0.09367122 0.09367122 0.09408195
0.09408195 0.09408195 0.09417599 0.09417599
0.09417600 0.09425246 0.09432019 0.09432019
0.09435179 0.09435180 0.09435180 0.11707055
0.11707056 0.11707056 0.11870330 0.11870330
0.11870331 0.11969399 0.12032852 0.12032853
0.12032853 0.12102202 0.12102204 0.12107120
0.12107121 0.12107121 0.12131699 0.12131699
0.12131701 0.12207664 0.12207665 0.12222406
0.12222407 0.12222408 0.12238359 0.12238361
0.12238361 0.12244812 0.12244814 0.12244814
0.12251659 0.13211653 0.13211653 0.13211653
0.13418486 0.13418486 0.13418486 0.13419358
0.13419358 0.13419358 0.13504204 0.13504204
0.13504204 0.13517598 0.13572570 0.13572570
0.13572570 0.13591532 0.13591533 0.13591533
0.13596106 0.13596106 0.13607820 0.13607820
0.13607820 0.13831331 0.13831332 0.13833421
0.13833421 0.13833422 0.13908217 0.13908217
0.13908218 0.13953956 0.13953957 0.13953957
0.13958182 0.13973024 0.13985287 0.13985288
0.13985288 0.13991882 0.13991882 0.13991883
0.14003351 0.14003351 0.14003352 0.14008993
0.14008994 0.14546140 0.14546141 0.14546141
0.14559037 0.14559037 0.14559037 0.14584311
0.14584311 0.14585709 0.14596951 0.14596951
0.14596951 0.14608125 0.14750013 0.14750013
0.14750013 0.14795274 0.14795274 0.15657661
0.15657662 0.15657662 0.15688791 0.15688791
0.15688791 0.15746947 0.15746948 0.15816109
0.15819565 0.15819566 0.15819618 0.15819618
0.15819619 0.15821854 0.15821855 0.15821855
0.15830832 0.15830832 0.15830832 0.15849925
0.15849925 0.15849926 0.15853117 0.17853517
0.17853517 0.17853518 0.17920749 0.17920749
0.17920749 0.17989225 0.17989225 0.17989225
0.18014044 0.18014044 0.18014044 0.18550057
0.18550057 0.18550058 0.18576445 0.18576445
0.18576445 0.18601078 0.18601078 0.18644369
0.18644369 0.18649078 0.18649078 0.18649078
0.18652034 0.18652034 0.18652034 0.20150732
0.20150732 0.20150732 0.20175417 0.20175417
0.20221148 0.20221148 0.20221148 0.20259922
0.20259923 0.20259923 0.20276940 0.22339203
0.22339203 0.22339203
Fermi Energy [eV] : 6.078806
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
0.25186817 0.25186817 0.25186818 0.25194664
0.25194665 0.25376455 0.25386980 0.25386981
0.25390105 0.25390105
Lowest eigenvalues of the unoccupied subspace spin 2
---------------------------------------------
0.25061184 0.25215256 0.25215256 0.25215257
0.25226000 0.25226001 0.25403477 0.25406665
0.25406666 0.25412993
Calculation of EPR hyperfine coupling tensors
-------------------------------------------------------------------------------
1 Bi 209 6.9630287603 [Mhz/T] Sca-Rel A_iso [Mhz] 3813.7922080038
Non-Rel A_iso [Mhz] 19379.3401862359
-0.0000081287 -0.0000026231 0.0000026234
A_ani [Mhz] -0.0000026231 -0.0000077807 0.0000028415
0.0000026234 0.0000028415 0.0000159095
2 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0018631242
Non-Rel A_iso [Mhz] 0.0019628456
0.0388661856 0.0193292867 -0.0000000088
A_ani [Mhz] 0.0193292867 0.0388661842 -0.0000000118
-0.0000000088 -0.0000000118 -0.0777323698
3 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.3214832289
Non-Rel A_iso [Mhz] -2.3814292261
-0.0000000343 0.0115759431 0.0115761003
A_ani [Mhz] 0.0115759431 -0.0000000347 0.0115761008
0.0115761003 0.0115761008 0.0000000690
4 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171091979
Non-Rel A_iso [Mhz] 0.4276293044
-0.0367216518 -0.0260627498 0.0260622171
A_ani [Mhz] -0.0260627498 0.0183607591 0.0141951006
0.0260622171 0.0141951006 0.0183608928
5 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171092096
Non-Rel A_iso [Mhz] 0.4276293161
0.0183607644 -0.0260627548 0.0141951017
A_ani [Mhz] -0.0260627548 -0.0367216640 0.0260622145
0.0141951017 0.0260622145 0.0183608997
6 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0018744074
Non-Rel A_iso [Mhz] 0.0019744180
0.0388659709 0.0000000120 -0.0193289371
A_ani [Mhz] 0.0000000120 -0.0777318904 -0.0000000222
-0.0193289371 -0.0000000222 0.0388659195
7 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0018744863
Non-Rel A_iso [Mhz] 0.0019744980
-0.0777318771 0.0000000137 -0.0000000211
A_ani [Mhz] 0.0000000137 0.0388659637 -0.0193289333
-0.0000000211 -0.0193289333 0.0388659135
8 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.9104180213
Non-Rel A_iso [Mhz] -0.9333054545
0.0000002866 -0.0950785007 0.0950790218
A_ani [Mhz] -0.0950785007 0.0000002716 0.0950790326
0.0950790218 0.0950790326 -0.0000005582
9 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416834119
Non-Rel A_iso [Mhz] -4.4534655907
-0.0293627756 -0.0780897228 -0.0470231312
A_ani [Mhz] -0.0780897228 -0.0293627895 -0.0470231326
-0.0470231312 -0.0470231326 0.0587255652
10 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0018625345
Non-Rel A_iso [Mhz] 0.0019622412
0.0388662025 -0.0193292993 0.0000000234
A_ani [Mhz] -0.0193292993 0.0388662014 0.0000000246
0.0000000234 0.0000000246 -0.0777324039
11 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546151760
Non-Rel A_iso [Mhz] -0.3621576090
0.2579573834 -0.0169354114 0.0681442592
A_ani [Mhz] -0.0169354114 0.2579573826 0.0681442501
0.0681442592 0.0681442501 -0.5159147660
12 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416930807
Non-Rel A_iso [Mhz] -4.4534755049
-0.0293623724 -0.0470239202 -0.0780905555
A_ani [Mhz] -0.0470239202 0.0587256556 -0.0470240592
-0.0780905555 -0.0470240592 -0.0293632832
13 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416931719
Non-Rel A_iso [Mhz] -4.4534755985
0.0587256604 -0.0470239268 -0.0470240635
A_ani [Mhz] -0.0470239268 -0.0293623805 -0.0780905652
-0.0470240635 -0.0780905652 -0.0293632799
14 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639697710
Non-Rel A_iso [Mhz] -0.0654124179
0.1102912179 -0.0698240994 0.0239579172
A_ani [Mhz] -0.0698240994 -0.0179559927 0.1862374345
0.0239579172 0.1862374345 -0.0923352253
15 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639699347
Non-Rel A_iso [Mhz] -0.0654125849
-0.0179559880 -0.0698240985 0.1862374281
A_ani [Mhz] -0.0698240985 0.1102912142 0.0239579166
0.1862374281 0.0239579166 -0.0923352262
16 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.2654571780
Non-Rel A_iso [Mhz] -1.2973614110
0.0000003727 -0.1927238023 -0.1927240604
A_ani [Mhz] -0.1927238023 0.0000003623 -0.1927240620
-0.1927240604 -0.1927240620 -0.0000007349
17 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697371726
Non-Rel A_iso [Mhz] -6.7367720128
0.3077314477 0.1177169658 0.0558027462
A_ani [Mhz] 0.1177169658 0.3077314487 0.0558027849
0.0558027462 0.0558027849 -0.6154628964
18 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -16.0120428399
Non-Rel A_iso [Mhz] -16.4244321533
0.0778409253 0.0000001114 -0.0000000368
A_ani [Mhz] 0.0000001114 0.0778409241 -0.0000000379
-0.0000000368 -0.0000000379 -0.1556818494
19 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171099847
Non-Rel A_iso [Mhz] 0.4276301143
0.0183612202 -0.0141952423 0.0260628214
A_ani [Mhz] -0.0141952423 0.0183612197 0.0260628183
0.0260628214 0.0260628183 -0.0367224399
20 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397945168
Non-Rel A_iso [Mhz] 0.7598964391
0.1214277415 -0.0209140441 -0.2446994112
A_ani [Mhz] -0.0209140441 0.1810875882 -0.0450017471
-0.2446994112 -0.0450017471 -0.3025153297
21 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397945497
Non-Rel A_iso [Mhz] 0.7598964736
0.1810875951 -0.0209140522 -0.0450017602
A_ani [Mhz] -0.0209140522 0.1214277305 -0.2446994380
-0.0450017602 -0.2446994380 -0.3025153256
22 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639687235
Non-Rel A_iso [Mhz] -0.0654113410
0.1102912981 0.0698240641 0.0239579079
A_ani [Mhz] 0.0698240641 -0.0179558909 -0.1862375710
0.0239579079 -0.1862375710 -0.0923354072
23 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639688133
Non-Rel A_iso [Mhz] -0.0654114331
-0.0179558848 0.0698240686 -0.1862375602
A_ani [Mhz] 0.0698240686 0.1102912892 0.0239579135
-0.1862375602 0.0239579135 -0.0923354045
24 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788832526
Non-Rel A_iso [Mhz] -12.6962486156
-0.0296304703 -0.2806231837 0.0728711639
A_ani [Mhz] -0.2806231837 -0.0296304752 0.0728711681
0.0728711639 0.0728711681 0.0592609455
25 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -11.4517108873
Non-Rel A_iso [Mhz] -11.7461232463
0.0000004885 -0.0714852865 0.0714862468
A_ani [Mhz] -0.0714852865 0.0000004738 0.0714862576
0.0714862468 0.0714862576 -0.0000009623
26 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639441798
Non-Rel A_iso [Mhz] -0.0653861621
0.1102911376 -0.0239574753 -0.0698235203
A_ani [Mhz] -0.0239574753 -0.0923344873 -0.1862376622
-0.0698235203 -0.1862376622 -0.0179566503
27 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546232114
Non-Rel A_iso [Mhz] -0.3621658686
0.2579550780 0.0681443579 -0.0169354218
A_ani [Mhz] 0.0681443579 -0.5159102044 0.0681423864
-0.0169354218 0.0681423864 0.2579551263
28 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397921195
Non-Rel A_iso [Mhz] 0.7598939677
0.1214264634 0.2446982488 0.0209134170
A_ani [Mhz] 0.2446982488 -0.3025128227 -0.0450000776
0.0209134170 -0.0450000776 0.1810863593
29 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546202082
Non-Rel A_iso [Mhz] -0.3621627854
0.2579557522 -0.0681443754 0.0169353879
A_ani [Mhz] -0.0681443754 -0.5159115259 0.0681426703
0.0169353879 0.0681426703 0.2579557736
30 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -16.0119329856
Non-Rel A_iso [Mhz] -16.4243194684
0.0778402398 0.0000000317 -0.0000001131
A_ani [Mhz] 0.0000000317 -0.1556808707 -0.0000000385
-0.0000001131 -0.0000000385 0.0778406308
31 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639676892
Non-Rel A_iso [Mhz] -0.0654102773
-0.0179559904 0.1862375084 -0.0698238202
A_ani [Mhz] 0.1862375084 -0.0923350305 0.0239578748
-0.0698238202 0.0239578748 0.1102910209
32 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788640903
Non-Rel A_iso [Mhz] -12.6962289551
-0.0296302703 -0.0728707213 0.2806236141
A_ani [Mhz] -0.0728707213 0.0592620162 0.0728712376
0.2806236141 0.0728712376 -0.0296317460
33 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397926333
Non-Rel A_iso [Mhz] 0.7598944985
0.1214267569 -0.2446983950 -0.0209132992
A_ani [Mhz] -0.2446983950 -0.3025134463 -0.0449998286
-0.0209132992 -0.0449998286 0.1810866894
34 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639433402
Non-Rel A_iso [Mhz] -0.0653853027
0.1102912185 0.0239574564 -0.0698235222
A_ani [Mhz] 0.0239574564 -0.0923344709 0.1862378099
-0.0698235222 0.1862378099 -0.0179567476
35 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636208166
Non-Rel A_iso [Mhz] -3.3456458256
0.2574463747 0.0234666977 0.0234672631
A_ani [Mhz] 0.0234666977 -0.1287210064 -0.4947165639
0.0234672631 -0.4947165639 -0.1287253683
36 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697330001
Non-Rel A_iso [Mhz] -6.7367677515
0.3077290135 0.0558026388 0.1177162570
A_ani [Mhz] 0.0558026388 -0.6154579661 0.0558054194
0.1177162570 0.0558054194 0.3077289526
37 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397953959
Non-Rel A_iso [Mhz] 0.7598973367
0.1810871567 -0.0450014343 -0.0209142239
A_ani [Mhz] -0.0450014343 -0.3025132785 -0.2447003073
-0.0209142239 -0.2447003073 0.1214261219
38 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992416202
Non-Rel A_iso [Mhz] 0.8193634041
0.0372016195 -0.0148547998 -0.0000000476
A_ani [Mhz] -0.0148547998 0.0436520372 0.0000001003
-0.0000000476 0.0000001003 -0.0808536567
39 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194627095
Non-Rel A_iso [Mhz] -6.6871130523
0.0785243704 0.0624731049 0.0624732707
A_ani [Mhz] 0.0624731049 -0.0392620098 -0.1533063091
0.0624732707 -0.1533063091 -0.0392623606
40 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788641923
Non-Rel A_iso [Mhz] -12.6962290599
-0.0296303032 0.0728705364 -0.2806240062
A_ani [Mhz] 0.0728705364 0.0592622924 0.0728710569
-0.2806240062 0.0728710569 -0.0296319893
41 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003548028
Non-Rel A_iso [Mhz] 0.6185729716
0.1929239433 -0.4421746805 0.4421763441
A_ani [Mhz] -0.4421746805 -0.0964597999 0.6688291478
0.4421763441 0.6688291478 -0.0964641433
42 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992274981
Non-Rel A_iso [Mhz] 0.8193489176
0.0372017050 0.0000000149 -0.0148543245
A_ani [Mhz] 0.0000000149 -0.0808530437 -0.0000000985
-0.0148543245 -0.0000000985 0.0436513386
43 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397953304
Non-Rel A_iso [Mhz] 0.7598972661
0.1810867584 0.0450013849 0.0209142507
A_ani [Mhz] 0.0450013849 -0.3025123342 -0.2447001498
0.0209142507 -0.2447001498 0.1214255758
44 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003508757
Non-Rel A_iso [Mhz] 0.6185689398
0.1929233070 0.4421746073 -0.4421762880
A_ani [Mhz] 0.4421746073 -0.0964594547 0.6688282744
-0.4421762880 0.6688282744 -0.0964638523
45 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636207968
Non-Rel A_iso [Mhz] -3.3456458064
0.2574463851 -0.0234668150 -0.0234671554
A_ani [Mhz] -0.0234668150 -0.1287222195 -0.4947165826
-0.0234671554 -0.4947165826 -0.1287241655
46 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992404568
Non-Rel A_iso [Mhz] 0.8193622124
0.0372017551 0.0148547985 -0.0000000135
A_ani [Mhz] 0.0148547985 0.0436521378 -0.0000001007
-0.0000000135 -0.0000001007 -0.0808538929
47 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124144135
Non-Rel A_iso [Mhz] -8.1154790888
0.1899303627 0.2657443046 -0.2657441164
A_ani [Mhz] 0.2657443046 -0.0949647787 0.2848968726
-0.2657441164 0.2848968726 -0.0949655840
48 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -19.2734888656
Non-Rel A_iso [Mhz] -19.7699935997
-0.0273303887 0.0000000013 -0.0000000069
A_ani [Mhz] 0.0000000013 0.0136655941 -0.1358110583
-0.0000000069 -0.1358110583 0.0136647946
49 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697430252
Non-Rel A_iso [Mhz] -6.7367780301
0.3077295537 -0.0558024950 -0.1177164072
A_ani [Mhz] -0.0558024950 -0.6154589725 0.0558054140
-0.1177164072 0.0558054140 0.3077294188
50 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639453303
Non-Rel A_iso [Mhz] -0.0653873458
0.1102910633 -0.0239574875 0.0698235585
A_ani [Mhz] -0.0239574875 -0.0923343172 0.1862375358
0.0698235585 0.1862375358 -0.0179567461
51 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171094875
Non-Rel A_iso [Mhz] 0.4276296023
0.0183607095 0.0260627409 -0.0141950934
A_ani [Mhz] 0.0260627409 -0.0367215992 0.0260621285
-0.0141950934 0.0260621285 0.0183608897
52 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416843897
Non-Rel A_iso [Mhz] -4.4534665933
-0.0293627919 0.0780897402 0.0470232849
A_ani [Mhz] 0.0780897402 -0.0293626974 -0.0470232383
0.0470232849 -0.0470232383 0.0587254893
53 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.3214836453
Non-Rel A_iso [Mhz] -2.3814296525
-0.0000000335 -0.0115759642 -0.0115760804
A_ani [Mhz] -0.0115759642 0.0000000130 0.0115761014
-0.0115760804 0.0115761014 0.0000000206
54 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0018737664
Non-Rel A_iso [Mhz] 0.0019737606
0.0388659951 -0.0000000217 0.0193289532
A_ani [Mhz] -0.0000000217 -0.0777319386 0.0000000393
0.0193289532 0.0000000393 0.0388659435
55 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639687062
Non-Rel A_iso [Mhz] -0.0654113225
-0.0179561038 -0.1862373747 0.0698238218
A_ani [Mhz] -0.1862373747 -0.0923348448 0.0239578444
0.0698238218 0.0239578444 0.1102909486
56 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.2654572021
Non-Rel A_iso [Mhz] -1.2973614349
0.0000003830 0.1927239357 0.1927239421
A_ani [Mhz] 0.1927239357 0.0000000732 -0.1927240753
0.1927239421 -0.1927240753 -0.0000004562
57 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171093365
Non-Rel A_iso [Mhz] 0.4276294467
-0.0367216477 0.0260626309 -0.0260621014
A_ani [Mhz] 0.0260626309 0.0183607579 0.0141950474
-0.0260621014 0.0141950474 0.0183608898
58 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639449291
Non-Rel A_iso [Mhz] -0.0653869344
0.1102910716 0.0239574874 0.0698235926
A_ani [Mhz] 0.0239574874 -0.0923342519 -0.1862375847
0.0698235926 -0.1862375847 -0.0179568197
59 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397946493
Non-Rel A_iso [Mhz] 0.7598965796
0.1810879960 0.0209140245 0.0450017971
A_ani [Mhz] 0.0209140245 0.1214282659 -0.2446996076
0.0450017971 -0.2446996076 -0.3025162619
60 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -11.4517124189
Non-Rel A_iso [Mhz] -11.7461248171
0.0000004025 0.0714852643 -0.0714861997
A_ani [Mhz] 0.0714852643 0.0000004967 0.0714862180
-0.0714861997 0.0714862180 -0.0000008992
61 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171102894
Non-Rel A_iso [Mhz] 0.4276304268
0.0183611560 0.0141952383 -0.0260628119
A_ani [Mhz] 0.0141952383 0.0183612069 0.0260627237
-0.0260628119 0.0260627237 -0.0367223629
62 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639693178
Non-Rel A_iso [Mhz] -0.0654119507
0.1102912298 -0.0698241420 -0.0239579251
A_ani [Mhz] -0.0698241420 -0.0179560732 -0.1862374965
-0.0239579251 -0.1862374965 -0.0923351565
63 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124236893
Non-Rel A_iso [Mhz] -8.1154886049
0.1899301828 -0.2657443155 0.2657441243
A_ani [Mhz] -0.2657443155 -0.0949646963 0.2848966196
0.2657441243 0.2848966196 -0.0949654865
64 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.9104208256
Non-Rel A_iso [Mhz] -0.9333083293
0.0000004073 0.0950786469 -0.0950791563
A_ani [Mhz] 0.0950786469 0.0000002052 0.0950792367
-0.0950791563 0.0950792367 -0.0000006125
65 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397948765
Non-Rel A_iso [Mhz] 0.7598968095
0.1214280310 0.0209139124 0.2446995441
A_ani [Mhz] 0.0209139124 0.1810879053 -0.0450014742
0.2446995441 -0.0450014742 -0.3025159362
66 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992287686
Non-Rel A_iso [Mhz] 0.8193502194
0.0372015648 0.0000000464 0.0148543276
A_ani [Mhz] 0.0000000464 -0.0808528020 0.0000000991
0.0148543276 0.0000000991 0.0436512372
67 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416935414
Non-Rel A_iso [Mhz] -4.4534759767
0.0587256695 0.0470238808 0.0470241135
A_ani [Mhz] 0.0470238808 -0.0293622749 -0.0780905742
0.0470241135 -0.0780905742 -0.0293633947
68 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697274584
Non-Rel A_iso [Mhz] -6.7367620528
0.3077309160 -0.1177168164 -0.0558028989
A_ani [Mhz] -0.1177168164 0.3077309848 0.0558028235
-0.0558028989 0.0558028235 -0.6154619008
69 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546184329
Non-Rel A_iso [Mhz] -0.3621609555
0.2579567207 0.0169354520 -0.0681442305
A_ani [Mhz] 0.0169354520 0.2579567439 0.0681439495
-0.0681442305 0.0681439495 -0.5159134646
70 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639677562
Non-Rel A_iso [Mhz] -0.0654103490
0.1102913824 0.0698240663 -0.0239578885
A_ani [Mhz] 0.0698240663 -0.0179559921 0.1862377301
-0.0239578885 0.1862377301 -0.0923353903
71 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194628914
Non-Rel A_iso [Mhz] -6.6871132377
0.0785243820 -0.0624729932 -0.0624733900
A_ani [Mhz] -0.0624729932 -0.0392618101 -0.1533063226
-0.0624733900 -0.1533063226 -0.0392625718
72 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788836450
Non-Rel A_iso [Mhz] -12.6962490169
-0.0296304678 0.2806236031 -0.0728709621
A_ani [Mhz] 0.2806236031 -0.0296307760 0.0728710037
-0.0728709621 0.0728710037 0.0592612439
73 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416916245
Non-Rel A_iso [Mhz] -4.4534740116
-0.0293623478 0.0470237679 0.0780905410
A_ani [Mhz] 0.0470237679 0.0587257384 -0.0470239581
0.0780905410 -0.0470239581 -0.0293633906
74 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639440006
Non-Rel A_iso [Mhz] -0.0653859807
-0.0923344858 -0.0239574754 -0.1862376646
A_ani [Mhz] -0.0239574754 0.1102911349 -0.0698235158
-0.1862376646 -0.0698235158 -0.0179566491
75 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546235040
Non-Rel A_iso [Mhz] -0.3621661693
-0.5159101344 0.0681443550 0.0681423855
A_ani [Mhz] 0.0681443550 0.2579550422 -0.0169354258
0.0681423855 -0.0169354258 0.2579550922
76 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546200815
Non-Rel A_iso [Mhz] -0.3621626537
-0.5159114874 -0.0681443720 0.0681426672
A_ani [Mhz] -0.0681443720 0.2579557321 0.0169353835
0.0681426672 0.0169353835 0.2579557553
77 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397921156
Non-Rel A_iso [Mhz] 0.7598939640
-0.3025127630 0.2446982560 -0.0450000758
A_ani [Mhz] 0.2446982560 0.1214264237 0.0209134206
-0.0450000758 0.0209134206 0.1810863393
78 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639673068
Non-Rel A_iso [Mhz] -0.0654098850
-0.0923350165 0.1862375236 0.0239578667
A_ani [Mhz] 0.1862375236 -0.0179560111 -0.0698238103
0.0239578667 -0.0698238103 0.1102910277
79 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -16.0119318968
Non-Rel A_iso [Mhz] -16.4243183521
-0.1556808534 0.0000000321 -0.0000000380
A_ani [Mhz] 0.0000000321 0.0778402304 -0.0000001212
-0.0000000380 -0.0000001212 0.0778406230
80 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788636955
Non-Rel A_iso [Mhz] -12.6962285509
0.0592620198 -0.0728707417 0.0728712457
A_ani [Mhz] -0.0728707417 -0.0296302897 0.2806236114
0.0728712457 0.2806236114 -0.0296317301
81 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397926847
Non-Rel A_iso [Mhz] 0.7598945503
-0.3025134094 -0.2446984103 -0.0449998329
A_ani [Mhz] -0.2446984103 0.1214267281 -0.0209133075
-0.0449998329 -0.0209133075 0.1810866813
82 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639431253
Non-Rel A_iso [Mhz] -0.0653850819
-0.0923344633 0.0239574548 0.1862378042
A_ani [Mhz] 0.0239574548 0.1102912109 -0.0698235176
0.1862378042 -0.0698235176 -0.0179567476
83 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636211108
Non-Rel A_iso [Mhz] -3.3456461272
-0.1287209747 0.0234666768 -0.4947165234
A_ani [Mhz] 0.0234666768 0.2574463542 0.0234672496
-0.4947165234 0.0234672496 -0.1287253795
84 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397954123
Non-Rel A_iso [Mhz] 0.7598973542
-0.3025132446 -0.0450014238 -0.2447002939
A_ani [Mhz] -0.0450014238 0.1810871403 -0.0209142231
-0.2447002939 -0.0209142231 0.1214261044
85 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697322492
Non-Rel A_iso [Mhz] -6.7367669828
-0.6154578833 0.0558026899 0.0558054435
A_ani [Mhz] 0.0558026899 0.3077289729 0.1177162342
0.0558054435 0.1177162342 0.3077289104
86 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194617156
Non-Rel A_iso [Mhz] -6.6871120341
-0.0392620011 0.0624731102 -0.1533063133
A_ani [Mhz] 0.0624731102 0.0785243641 0.0624732811
-0.1533063133 0.0624732811 -0.0392623630
87 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992416748
Non-Rel A_iso [Mhz] 0.8193634603
0.0436520449 -0.0148548030 0.0000001159
A_ani [Mhz] -0.0148548030 0.0372016193 -0.0000000494
0.0000001159 -0.0000000494 -0.0808536642
88 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788635299
Non-Rel A_iso [Mhz] -12.6962283807
0.0592623187 0.0728705026 0.0728710150
A_ani [Mhz] 0.0728705026 -0.0296303263 -0.2806240060
0.0728710150 -0.2806240060 -0.0296319925
89 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003549657
Non-Rel A_iso [Mhz] 0.6185731404
-0.0964597621 -0.4421746842 0.6688291377
A_ani [Mhz] -0.4421746842 0.1929239192 0.4421763653
0.6688291377 0.4421763653 -0.0964641571
90 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992274036
Non-Rel A_iso [Mhz] 0.8193488215
-0.0808530423 0.0000000183 -0.0000000980
A_ani [Mhz] 0.0000000183 0.0372017049 -0.0148543216
-0.0000000980 -0.0148543216 0.0436513374
91 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397952570
Non-Rel A_iso [Mhz] 0.7598971894
-0.3025122818 0.0450013616 -0.2447001271
A_ani [Mhz] 0.0450013616 0.1810867312 0.0209142416
-0.2447001271 0.0209142416 0.1214255506
92 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636204377
Non-Rel A_iso [Mhz] -3.3456454371
-0.1287222179 -0.0234667994 -0.4947165729
A_ani [Mhz] -0.0234667994 0.2574463819 -0.0234671425
-0.4947165729 -0.0234671425 -0.1287241641
93 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003508097
Non-Rel A_iso [Mhz] 0.6185688721
-0.0964593862 0.4421746121 0.6688282357
A_ani [Mhz] 0.4421746121 0.1929232562 -0.4421763261
0.6688282357 -0.4421763261 -0.0964638699
94 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124130442
Non-Rel A_iso [Mhz] -8.1154776836
-0.0949647577 0.2657443054 0.2848968606
A_ani [Mhz] 0.2657443054 0.1899303434 -0.2657441181
0.2848968606 -0.2657441181 -0.0949655856
95 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992405191
Non-Rel A_iso [Mhz] 0.8193622752
0.0436521487 0.0148548024 -0.0000001135
A_ani [Mhz] 0.0148548024 0.0372017578 -0.0000000179
-0.0000001135 -0.0000000179 -0.0808539064
96 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -19.2734888860
Non-Rel A_iso [Mhz] -19.7699936196
0.0136656065 -0.0000000090 -0.1358110614
A_ani [Mhz] -0.0000000090 -0.0273304036 -0.0000000145
-0.1358110614 -0.0000000145 0.0136647972
97 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697435895
Non-Rel A_iso [Mhz] -6.7367786095
-0.6154589288 -0.0558025202 0.0558054014
A_ani [Mhz] -0.0558025202 0.3077295317 -0.1177164071
0.0558054014 -0.1177164071 0.3077293971
98 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9123218897
Non-Rel A_iso [Mhz] -8.1153841860
-0.0949646115 -0.2848959123 -0.2657439798
A_ani [Mhz] -0.2848959123 -0.0949646129 -0.2657439731
-0.2657439798 -0.2657439731 0.1899292245
99 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636292774
Non-Rel A_iso [Mhz] -3.3456545183
-0.1287224287 -0.4947137733 0.0234653979
A_ani [Mhz] -0.4947137733 -0.1287224869 0.0234654058
0.0234653979 0.0234654058 0.2574449155
100 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636242045
Non-Rel A_iso [Mhz] -3.3456493112
-0.1287232751 0.4947145341 0.0234657084
A_ani [Mhz] 0.4947145341 -0.1287220546 -0.0234655958
0.0234657084 -0.0234655958 0.2574453296
101 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636249394
Non-Rel A_iso [Mhz] -3.3456500658
-0.1287220070 0.4947145090 -0.0234655825
A_ani [Mhz] 0.4947145090 -0.1287233095 0.0234657069
-0.0234655825 0.0234657069 0.2574453166
102 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992353570
Non-Rel A_iso [Mhz] 0.8193569820
-0.0808536968 0.0000000979 -0.0000000049
A_ani [Mhz] 0.0000000979 0.0436520234 -0.0148546154
-0.0000000049 -0.0148546154 0.0372016734
103 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992355145
Non-Rel A_iso [Mhz] 0.8193571447
0.0436520303 0.0000001130 -0.0148546215
A_ani [Mhz] 0.0000001130 -0.0808537004 -0.0000000058
-0.0148546215 -0.0000000058 0.0372016701
104 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -19.2734742185
Non-Rel A_iso [Mhz] -19.7699785713
0.0136657946 0.1358112719 0.0000000063
A_ani [Mhz] 0.1358112719 0.0136657841 -0.0000000163
0.0000000063 -0.0000000163 -0.0273315787
105 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636175335
Non-Rel A_iso [Mhz] -3.3456424685
-0.1287227564 -0.4947148136 -0.0234654663
A_ani [Mhz] -0.4947148136 -0.1287227808 -0.0234654706
-0.0234654663 -0.0234654706 0.2574455373
106 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5193713918
Non-Rel A_iso [Mhz] -6.6870193827
-0.0392617059 -0.1533065269 0.0624740489
A_ani [Mhz] -0.1533065269 -0.0392617026 0.0624740473
0.0624740489 0.0624740473 0.0785234085
107 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7264593549
Non-Rel A_iso [Mhz] 0.7653224012
0.0000047859 -2.6534027969 -2.6534109046
A_ani [Mhz] -2.6534027969 0.0000045421 -2.6534110506
-2.6534109046 -2.6534110506 -0.0000093280
108 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003547305
Non-Rel A_iso [Mhz] 0.6185728929
-0.0964611782 0.6688267824 -0.4421769353
A_ani [Mhz] 0.6688267824 -0.0964596801 0.4421764254
-0.4421769353 0.4421764254 0.1929208583
109 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003544758
Non-Rel A_iso [Mhz] 0.6185726317
-0.0964596240 0.6688267710 0.4421764081
A_ani [Mhz] 0.6688267710 -0.0964612295 -0.4421769586
0.4421764081 -0.4421769586 0.1929208535
110 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363684788
Non-Rel A_iso [Mhz] 2.5994740080
-0.0285827456 -0.1897003651 -0.0547402830
A_ani [Mhz] -0.1897003651 0.0571653987 -0.1897001201
-0.0547402830 -0.1897001201 -0.0285826531
111 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363679494
Non-Rel A_iso [Mhz] 2.5994734652
0.0571654515 -0.1897003643 -0.1897001242
A_ani [Mhz] -0.1897003643 -0.0285827702 -0.0547403034
-0.1897001242 -0.0547403034 -0.0285826814
112 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -19.2734788598
Non-Rel A_iso [Mhz] -19.7699833305
0.0136658912 -0.1358112941 -0.0000002167
A_ani [Mhz] -0.1358112941 0.0136658818 -0.0000002087
-0.0000002167 -0.0000002087 -0.0273317730
113 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7264581672
Non-Rel A_iso [Mhz] 0.7653212008
0.0000034009 -2.6534064262 2.6534124342
A_ani [Mhz] -2.6534064262 0.0000032865 2.6534125009
2.6534124342 2.6534125009 -0.0000066873
114 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363983333
Non-Rel A_iso [Mhz] 2.5995046268
-0.0285816063 -0.0547394612 -0.1896996002
A_ani [Mhz] -0.0547394612 -0.0285816021 -0.1896995941
-0.1896996002 -0.1896995941 0.0571632084
115 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003535750
Non-Rel A_iso [Mhz] 0.6185717052
-0.0964601050 -0.6688259980 -0.4421765165
A_ani [Mhz] -0.6688259980 -0.0964601900 -0.4421765496
-0.4421765165 -0.4421765496 0.1929202950
116 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7264594538
Non-Rel A_iso [Mhz] 0.7653225041
0.0000008678 2.6534049216 -2.6534110053
A_ani [Mhz] 2.6534049216 0.0000046264 2.6534089856
-2.6534110053 2.6534089856 -0.0000054942
117 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7264593914
Non-Rel A_iso [Mhz] 0.7653224389
0.0000048550 2.6534048194 2.6534088354
A_ani [Mhz] 2.6534048194 0.0000007143 -2.6534110782
2.6534088354 -2.6534110782 -0.0000055693
118 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363710284
Non-Rel A_iso [Mhz] 2.5994766241
-0.0285824674 0.1897004390 0.0547403190
A_ani [Mhz] 0.1897004390 0.0571651021 -0.1897003017
0.0547403190 -0.1897003017 -0.0285826347
119 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363706831
Non-Rel A_iso [Mhz] 2.5994762702
0.0571651113 0.1897004603 -0.1897003278
A_ani [Mhz] 0.1897004603 -0.0285824702 0.0547403193
-0.1897003278 0.0547403193 -0.0285826411
120 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003577383
Non-Rel A_iso [Mhz] 0.6185759790
-0.0964604753 -0.6688269123 0.4421765930
A_ani [Mhz] -0.6688269123 -0.0964604901 0.4421765982
0.4421765930 0.4421765982 0.1929209654
121 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5193784378
Non-Rel A_iso [Mhz] -6.6870266119
-0.0392618343 0.1533063502 -0.0624739114
A_ani [Mhz] 0.1533063502 -0.0392616503 0.0624738102
-0.0624739114 0.0624738102 0.0785234846
122 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397920961
Non-Rel A_iso [Mhz] 0.7598939429
-0.3025128675 -0.2446981265 0.0449998265
A_ani [Mhz] -0.2446981265 0.1214265340 0.0209132926
0.0449998265 0.0209132926 0.1810863336
123 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397923165
Non-Rel A_iso [Mhz] 0.7598941748
-0.3025137552 0.2446984388 0.0450001284
A_ani [Mhz] 0.2446984388 0.1214269892 -0.0209133991
0.0450001284 -0.0209133991 0.1810867660
124 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546237804
Non-Rel A_iso [Mhz] -0.3621664534
-0.5159101059 -0.0681440650 -0.0681426454
A_ani [Mhz] -0.0681440650 0.2579550539 -0.0169354300
-0.0681426454 -0.0169354300 0.2579550520
125 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639664386
Non-Rel A_iso [Mhz] -0.0654089955
-0.0923350005 -0.1862376753 -0.0239578156
A_ani [Mhz] -0.1862376753 -0.0179561126 -0.0698237853
-0.0239578156 -0.0698237853 0.1102911132
126 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992367956
Non-Rel A_iso [Mhz] 0.8193584576
0.0436519291 -0.0000001136 0.0148546242
A_ani [Mhz] -0.0000001136 -0.0808534603 -0.0000000640
0.0148546242 -0.0000000640 0.0372015312
127 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788638742
Non-Rel A_iso [Mhz] -12.6962287335
0.0592623393 -0.0728705435 -0.0728710081
A_ani [Mhz] -0.0728705435 -0.0296306028 -0.2806240486
-0.0728710081 -0.2806240486 -0.0296317365
128 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546191410
Non-Rel A_iso [Mhz] -0.3621616908
-0.5159110109 0.0681439575 -0.0681422910
A_ani [Mhz] 0.0681439575 0.2579554935 0.0169353181
-0.0681422910 0.0169353181 0.2579555173
129 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9123242872
Non-Rel A_iso [Mhz] -8.1153866466
-0.0949647328 0.2848957787 0.2657441545
A_ani [Mhz] 0.2848957787 -0.0949644003 -0.2657440265
0.2657441545 -0.2657440265 0.1899291331
130 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003518070
Non-Rel A_iso [Mhz] 0.6185698985
-0.0964589400 -0.4421745221 -0.6688290173
A_ani [Mhz] -0.4421745221 0.1929238164 -0.4421767317
-0.6688290173 -0.4421767317 -0.0964648765
131 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697425436
Non-Rel A_iso [Mhz] -6.7367775350
-0.6154595851 0.0558024456 -0.0558053010
A_ani [Mhz] 0.0558024456 0.3077298575 -0.1177164065
-0.0558053010 -0.1177164065 0.3077297276
132 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397950992
Non-Rel A_iso [Mhz] 0.7598970295
-0.3025123660 -0.0450011126 0.2446999853
A_ani [Mhz] -0.0450011126 0.1810867116 0.0209141085
0.2446999853 0.0209141085 0.1214256544
133 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124151948
Non-Rel A_iso [Mhz] -8.1154798893
-0.0949648978 -0.2657444935 -0.2848967217
A_ani [Mhz] -0.2657444935 0.1899302454 -0.2657441726
-0.2848967217 -0.2657441726 -0.0949653476
134 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363695664
Non-Rel A_iso [Mhz] 2.5994751211
0.0571651502 -0.1897004722 0.1897003345
A_ani [Mhz] -0.1897004722 -0.0285824912 0.0547401199
0.1897003345 0.0547401199 -0.0285826589
135 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788711038
Non-Rel A_iso [Mhz] -12.6962361466
0.0592622207 0.0728709375 -0.0728714195
A_ani [Mhz] 0.0728709375 -0.0296304143 0.2806239609
-0.0728714195 0.2806239609 -0.0296318064
136 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636143146
Non-Rel A_iso [Mhz] -3.3456391560
-0.1287217057 0.0234665403 0.4947168112
A_ani [Mhz] 0.0234665403 0.2574465620 -0.0234669945
0.4947168112 -0.0234669945 -0.1287248564
137 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363957695
Non-Rel A_iso [Mhz] 2.5995019966
-0.0285818836 0.0547394352 0.1896995257
A_ani [Mhz] 0.0547394352 -0.0285816255 -0.1896994193
0.1896995257 -0.1896994193 0.0571635091
138 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697326913
Non-Rel A_iso [Mhz] -6.7367674358
-0.6154579033 -0.0558025795 -0.0558055715
A_ani [Mhz] -0.0558025795 0.3077290536 0.1177162397
-0.0558055715 0.1177162397 0.3077288498
139 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003520848
Non-Rel A_iso [Mhz] 0.6185701830
-0.0964604724 0.4421750370 -0.6688290551
A_ani [Mhz] 0.4421750370 0.1929238464 0.4421762091
-0.6688290551 0.4421762091 -0.0964633740
140 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636261678
Non-Rel A_iso [Mhz] -3.3456513196
-0.1287213560 -0.0234664612 0.4947158099
A_ani [Mhz] -0.0234664612 0.2574459674 0.0234669264
0.4947158099 0.0234669264 -0.1287246114
141 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194548289
Non-Rel A_iso [Mhz] -6.6871049675
-0.0392618623 -0.0624732506 0.1533065022
A_ani [Mhz] -0.0624732506 0.0785242965 0.0624735379
0.1533065022 0.0624735379 -0.0392624341
142 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363679695
Non-Rel A_iso [Mhz] 2.5994734862
0.0571654485 0.1897002616 0.1897002320
A_ani [Mhz] 0.1897002616 -0.0285825095 -0.0547403028
0.1897002320 -0.0547403028 -0.0285829390
143 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -19.2734940485
Non-Rel A_iso [Mhz] -19.7699989138
0.0136657177 0.0000002132 0.1358110943
A_ani [Mhz] 0.0000002132 -0.0273306252 -0.0000002128
0.1358110943 -0.0000002128 0.0136649075
144 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397957770
Non-Rel A_iso [Mhz] 0.7598977266
-0.3025129122 0.0450010907 0.2447002607
A_ani [Mhz] 0.0450010907 0.1810870599 -0.0209141144
0.2447002607 -0.0209141144 0.1214258523
145 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639452891
Non-Rel A_iso [Mhz] -0.0653873035
-0.0923342925 -0.0239574821 0.1862375211
A_ani [Mhz] -0.0239574821 0.1102910520 0.0698235507
0.1862375211 0.0698235507 -0.0179567595
146 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171094788
Non-Rel A_iso [Mhz] 0.4276295921
-0.0367215978 0.0260627400 0.0260621307
A_ani [Mhz] 0.0260627400 0.0183607087 -0.0141950927
0.0260621307 -0.0141950927 0.0183608891
147 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.3214837276
Non-Rel A_iso [Mhz] -2.3814297378
0.0000000150 -0.0115759653 0.0115761022
A_ani [Mhz] -0.0115759653 -0.0000000349 -0.0115760800
0.0115761022 -0.0115760800 0.0000000199
148 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416841293
Non-Rel A_iso [Mhz] -4.4534663265
-0.0293626933 0.0780897494 -0.0470232387
A_ani [Mhz] 0.0780897494 -0.0293628001 0.0470232885
-0.0470232387 0.0470232885 0.0587254934
149 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639685537
Non-Rel A_iso [Mhz] -0.0654111659
-0.0923348256 -0.1862373665 0.0239578449
A_ani [Mhz] -0.1862373665 -0.0179561162 0.0698238189
0.0239578449 0.0698238189 0.1102909418
150 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0018737814
Non-Rel A_iso [Mhz] 0.0019737748
-0.0777319290 -0.0000000241 0.0000000390
A_ani [Mhz] -0.0000000241 0.0388659896 0.0193289511
0.0000000390 0.0193289511 0.0388659394
151 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.2654574394
Non-Rel A_iso [Mhz] -1.2973616779
0.0000000874 0.1927239358 -0.1927240768
A_ani [Mhz] 0.1927239358 0.0000003739 0.1927239494
-0.1927240768 0.1927239494 -0.0000004613
152 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171093437
Non-Rel A_iso [Mhz] 0.4276294530
0.0183607660 0.0260626295 0.0141950475
A_ani [Mhz] 0.0260626295 -0.0367216609 -0.0260621027
0.0141950475 -0.0260621027 0.0183608949
153 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639448933
Non-Rel A_iso [Mhz] -0.0653868970
-0.0923342326 0.0239574913 -0.1862375729
A_ani [Mhz] 0.0239574913 0.1102910618 0.0698235921
-0.1862375729 0.0698235921 -0.0179568291
154 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397945603
Non-Rel A_iso [Mhz] 0.7598964872
0.1214282719 0.0209140195 -0.2446996011
A_ani [Mhz] 0.0209140195 0.1810879926 0.0450017929
-0.2446996011 0.0450017929 -0.3025162645
155 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171102869
Non-Rel A_iso [Mhz] 0.4276304244
0.0183612085 0.0141952360 0.0260627208
A_ani [Mhz] 0.0141952360 0.0183611548 -0.0260628071
0.0260627208 -0.0260628071 -0.0367223633
156 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -11.4517121528
Non-Rel A_iso [Mhz] -11.7461245451
0.0000005104 0.0714852721 0.0714862174
A_ani [Mhz] 0.0714852721 0.0000003880 -0.0714862103
0.0714862174 -0.0714862103 -0.0000008983
157 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124230231
Non-Rel A_iso [Mhz] -8.1154879220
-0.0949646684 -0.2657443049 0.2848965952
A_ani [Mhz] -0.2657443049 0.1899301654 0.2657441167
0.2848965952 0.2657441167 -0.0949654970
158 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639692644
Non-Rel A_iso [Mhz] -0.0654118982
-0.0179560653 -0.0698241457 -0.1862374851
A_ani [Mhz] -0.0698241457 0.1102912214 -0.0239579305
-0.1862374851 -0.0239579305 -0.0923351561
159 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.9104210448
Non-Rel A_iso [Mhz] -0.9333085535
0.0000002153 0.0950786424 0.0950792222
A_ani [Mhz] 0.0950786424 0.0000003949 -0.0950791594
0.0950792222 -0.0950791594 -0.0000006102
160 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397949430
Non-Rel A_iso [Mhz] 0.7598968781
0.1810879103 0.0209139109 -0.0450014612
A_ani [Mhz] 0.0209139109 0.1214280204 0.2446995589
-0.0450014612 0.2446995589 -0.3025159307
161 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992287329
Non-Rel A_iso [Mhz] 0.8193501826
-0.0808527813 0.0000000454 0.0000000993
A_ani [Mhz] 0.0000000454 0.0372015542 0.0148543248
0.0000000993 0.0148543248 0.0436512271
162 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416932752
Non-Rel A_iso [Mhz] -4.4534757038
-0.0293622737 0.0470238787 -0.0780905734
A_ani [Mhz] 0.0470238787 0.0587256677 0.0470241128
-0.0780905734 0.0470241128 -0.0293633940
163 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546185031
Non-Rel A_iso [Mhz] -0.3621610289
0.2579567507 0.0169354518 0.0681439343
A_ani [Mhz] 0.0169354518 0.2579567231 -0.0681442268
0.0681439343 -0.0681442268 -0.5159134739
164 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697269668
Non-Rel A_iso [Mhz] -6.7367615488
0.3077309843 -0.1177168094 0.0558028153
A_ani [Mhz] -0.1177168094 0.3077309095 -0.0558029389
0.0558028153 -0.0558029389 -0.6154618939
165 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194622256
Non-Rel A_iso [Mhz] -6.6871125560
-0.0392617804 -0.0624729878 -0.1533063115
A_ani [Mhz] -0.0624729878 0.0785243645 -0.0624734099
-0.1533063115 -0.0624734099 -0.0392625841
166 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639677095
Non-Rel A_iso [Mhz] -0.0654103014
-0.0179559868 0.0698240652 0.1862377244
A_ani [Mhz] 0.0698240652 0.1102913788 -0.0239578879
0.1862377244 -0.0239578879 -0.0923353921
167 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788841338
Non-Rel A_iso [Mhz] -12.6962495190
-0.0296307577 0.2806235928 0.0728709905
A_ani [Mhz] 0.2806235928 -0.0296304813 -0.0728709663
0.0728709905 -0.0728709663 0.0592612390
168 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416916726
Non-Rel A_iso [Mhz] -4.4534740611
0.0587257460 0.0470237698 -0.0470239581
A_ani [Mhz] 0.0470237698 -0.0293623579 0.0780905504
-0.0470239581 0.0780905504 -0.0293633881
169 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5193789963
Non-Rel A_iso [Mhz] -6.6870271846
-0.0392616371 0.1533063323 0.0624737928
A_ani [Mhz] 0.1533063323 -0.0392618429 -0.0624739109
0.0624737928 -0.0624739109 0.0785234800
170 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397920913
Non-Rel A_iso [Mhz] 0.7598939397
0.1214265547 -0.2446981480 0.0209132972
A_ani [Mhz] -0.2446981480 -0.3025129090 0.0449998435
0.0209132972 0.0449998435 0.1810863543
171 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546235306
Non-Rel A_iso [Mhz] -0.3621661970
0.2579551028 -0.0681440473 -0.0169354239
A_ani [Mhz] -0.0681440473 -0.5159102016 -0.0681426352
-0.0169354239 -0.0681426352 0.2579550987
172 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397922256
Non-Rel A_iso [Mhz] 0.7598940816
0.1214270036 0.2446984473 -0.0209133968
A_ani [Mhz] 0.2446984473 -0.3025137773 0.0450001364
-0.0209133968 0.0450001364 0.1810867738
173 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7992366898
Non-Rel A_iso [Mhz] 0.8193583479
-0.0808534354 -0.0000000967 -0.0000000597
A_ani [Mhz] -0.0000000967 0.0436519129 0.0148546184
-0.0000000597 0.0148546184 0.0372015225
174 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639665785
Non-Rel A_iso [Mhz] -0.0654091380
-0.0179561056 -0.1862376653 -0.0698237908
A_ani [Mhz] -0.1862376653 -0.0923350053 -0.0239578183
-0.0698237908 -0.0239578183 0.1102911109
175 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788651321
Non-Rel A_iso [Mhz] -12.6962300226
-0.0296305673 -0.0728705540 -0.2806240207
A_ani [Mhz] -0.0728705540 0.0592623035 -0.0728710325
-0.2806240207 -0.0728710325 -0.0296317362
176 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546192769
Non-Rel A_iso [Mhz] -0.3621618307
0.2579555183 0.0681439448 0.0169353203
A_ani [Mhz] 0.0681439448 -0.5159110578 -0.0681422903
0.0169353203 -0.0681422903 0.2579555395
177 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9123247847
Non-Rel A_iso [Mhz] -8.1153871557
-0.0949643633 0.2848957684 -0.2657440212
A_ani [Mhz] 0.2848957684 -0.0949647638 0.2657441556
-0.2657440212 0.2657441556 0.1899291271
178 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003517070
Non-Rel A_iso [Mhz] 0.6185697957
0.1929238368 -0.4421745491 -0.4421767340
A_ani [Mhz] -0.4421745491 -0.0964589826 -0.6688290538
-0.4421767340 -0.6688290538 -0.0964648542
179 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397951894
Non-Rel A_iso [Mhz] 0.7598971202
0.1810867327 -0.0450011065 0.0209141057
A_ani [Mhz] -0.0450011065 -0.3025124052 0.2446999975
0.0209141057 0.2446999975 0.1214256725
180 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697416251
Non-Rel A_iso [Mhz] -6.7367765936
0.3077298776 0.0558024560 -0.1177163997
A_ani [Mhz] 0.0558024560 -0.6154596200 -0.0558053168
-0.1177163997 -0.0558053168 0.3077297424
181 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363697588
Non-Rel A_iso [Mhz] 2.5994753205
-0.0285824772 -0.1897004460 0.0547401046
A_ani [Mhz] -0.1897004460 0.0571651385 0.1897003130
0.0547401046 0.1897003130 -0.0285826613
182 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124157451
Non-Rel A_iso [Mhz] -8.1154804550
0.1899302698 -0.2657444875 -0.2657441615
A_ani [Mhz] -0.2657444875 -0.0949649262 -0.2848967311
-0.2657441615 -0.2848967311 -0.0949653436
183 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788720846
Non-Rel A_iso [Mhz] -12.6962371543
-0.0296304013 0.0728709066 0.2806239481
A_ani [Mhz] 0.0728709066 0.0592622138 -0.0728713989
0.2806239481 -0.0728713989 -0.0296318124
184 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636145858
Non-Rel A_iso [Mhz] -3.3456394335
0.2574465650 0.0234665368 -0.0234669863
A_ani [Mhz] 0.0234665368 -0.1287217183 0.4947168142
-0.0234669863 0.4947168142 -0.1287248467
185 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363956258
Non-Rel A_iso [Mhz] 2.5995018494
-0.0285816165 0.0547394188 -0.1896994187
A_ani [Mhz] 0.0547394188 -0.0285818909 0.1896995254
-0.1896994187 0.1896995254 0.0571635074
186 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697327660
Non-Rel A_iso [Mhz] -6.7367675114
0.3077291059 -0.0558025747 0.1177162515
A_ani [Mhz] -0.0558025747 -0.6154580033 -0.0558055639
0.1177162515 -0.0558055639 0.3077288974
187 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.2636257376
Non-Rel A_iso [Mhz] -3.3456508775
0.2574459872 -0.0234664761 0.0234669321
A_ani [Mhz] -0.0234664761 -0.1287214054 0.4947158461
0.0234669321 0.4947158461 -0.1287245818
188 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6003517599
Non-Rel A_iso [Mhz] 0.6185698507
0.1929238552 0.4421750542 0.4421762191
A_ani [Mhz] 0.4421750542 -0.0964604857 -0.6688290689
0.4421762191 -0.6688290689 -0.0964633695
189 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363683601
Non-Rel A_iso [Mhz] 2.5994738855
-0.0285824755 0.1897002575 -0.0547402714
A_ani [Mhz] 0.1897002575 0.0571653979 0.1897002315
-0.0547402714 0.1897002315 -0.0285829225
190 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194555713
Non-Rel A_iso [Mhz] -6.6871057288
0.0785243103 -0.0624732366 0.0624735173
A_ani [Mhz] -0.0624732366 -0.0392618760 0.1533064961
0.0624735173 0.1533064961 -0.0392624342
191 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -19.2734945907
Non-Rel A_iso [Mhz] -19.7699994709
-0.0273306079 0.0000002021 -0.0000002012
A_ani [Mhz] 0.0000002021 0.0136657042 0.1358110911
-0.0000002012 0.1358110911 0.0136649038
192 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397957640
Non-Rel A_iso [Mhz] 0.7598977118
0.1810870712 0.0450010822 -0.0209141067
A_ani [Mhz] 0.0450010822 -0.3025129348 0.2447002688
-0.0209141067 0.2447002688 0.1214258636
193 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9123321047
Non-Rel A_iso [Mhz] -8.1153946655
-0.0949645092 -0.2848956669 0.2657439788
A_ani [Mhz] -0.2848956669 -0.0949645538 0.2657439840
0.2657439788 0.2657439840 0.1899290630
194 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416819824
Non-Rel A_iso [Mhz] -4.4534641245
-0.0293627407 -0.0780896823 0.0470231631
A_ani [Mhz] -0.0780896823 -0.0293627410 0.0470231640
0.0470231631 0.0470231640 0.0587254818
195 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171095314
Non-Rel A_iso [Mhz] 0.4276296462
0.0183607572 -0.0260626548 -0.0141950951
A_ani [Mhz] -0.0260626548 -0.0367215928 -0.0260622119
-0.0141950951 -0.0260622119 0.0183608356
196 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171095353
Non-Rel A_iso [Mhz] 0.4276296497
-0.0367215897 -0.0260626586 -0.0260622119
A_ani [Mhz] -0.0260626586 0.0183607539 -0.0141950955
-0.0260622119 -0.0141950955 0.0183608358
197 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639680977
Non-Rel A_iso [Mhz] -0.0654106974
-0.0923347591 0.1862374389 -0.0239578908
A_ani [Mhz] 0.1862374389 -0.0179561938 0.0698238962
-0.0239578908 0.0698238962 0.1102909529
198 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.0639680561
Non-Rel A_iso [Mhz] -0.0654106555
-0.0179561766 0.1862374408 0.0698239001
A_ani [Mhz] 0.1862374408 -0.0923347792 -0.0239578925
0.0698239001 -0.0239578925 0.1102909558
199 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.9104210131
Non-Rel A_iso [Mhz] -0.9333085216
0.0000002178 -0.0950787141 -0.0950791607
A_ani [Mhz] -0.0950787141 0.0000002061 -0.0950791700
-0.0950791607 -0.0950791700 -0.0000004239
200 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.3214823120
Non-Rel A_iso [Mhz] -2.3814282861
-0.0000000174 0.0115759938 -0.0115761293
A_ani [Mhz] 0.0115759938 -0.0000000199 -0.0115761280
-0.0115761293 -0.0115761280 0.0000000372
201 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5193803246
Non-Rel A_iso [Mhz] -6.6870285482
-0.0392616349 -0.1533061785 -0.0624737912
A_ani [Mhz] -0.1533061785 -0.0392616570 -0.0624738085
-0.0624737912 -0.0624738085 0.0785232919
202 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5697361437
Non-Rel A_iso [Mhz] -6.7367709554
0.3077317829 0.1177169598 -0.0558027197
A_ani [Mhz] 0.1177169598 0.3077317775 -0.0558027277
-0.0558027197 -0.0558027277 -0.6154635605
203 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416900076
Non-Rel A_iso [Mhz] -4.4534723534
0.0587256544 -0.0470237898 0.0470239745
A_ani [Mhz] -0.0470237898 -0.0293623260 0.0780904887
0.0470239745 0.0780904887 -0.0293633284
204 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3416898070
Non-Rel A_iso [Mhz] -4.4534721454
-0.0293623277 -0.0470237922 0.0780904899
A_ani [Mhz] -0.0470237922 0.0587256513 0.0470239759
0.0780904899 0.0470239759 -0.0293633235
205 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194634328
Non-Rel A_iso [Mhz] -6.6871137958
-0.0392617974 0.0624729887 0.1533061330
A_ani [Mhz] 0.0624729887 0.0785241681 -0.0624732838
0.1533061330 -0.0624732838 -0.0392623706
206 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5194635948
Non-Rel A_iso [Mhz] -6.6871139628
0.0785241832 0.0624729914 -0.0624732673
A_ani [Mhz] 0.0624729914 -0.0392618184 0.1533061439
-0.0624732673 0.1533061439 -0.0392623648
207 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.2654600675
Non-Rel A_iso [Mhz] -1.2973643732
0.0000002769 -0.1927239547 0.1927240860
A_ani [Mhz] -0.1927239547 0.0000002649 0.1927240902
0.1927240860 0.1927240902 -0.0000005418
208 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3546145361
Non-Rel A_iso [Mhz] -0.3621569544
0.2579571475 -0.0169353485 -0.0681438325
A_ani [Mhz] -0.0169353485 0.2579571444 -0.0681438503
-0.0681438325 -0.0681438503 -0.5159142918
209 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 2.5363970709
Non-Rel A_iso [Mhz] 2.5995033294
-0.0285816142 -0.0547392444 0.1896996002
A_ani [Mhz] -0.0547392444 -0.0285816342 0.1896996056
0.1896996002 0.1896996056 0.0571632484
210 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -11.4517126199
Non-Rel A_iso [Mhz] -11.7461250234
0.0000005182 -0.0714852809 -0.0714862260
A_ani [Mhz] -0.0714852809 0.0000005096 -0.0714862239
-0.0714862260 -0.0714862239 -0.0000010278
211 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397944705
Non-Rel A_iso [Mhz] 0.7598963911
0.1810875801 -0.0209139053 0.0450014709
A_ani [Mhz] -0.0209139053 0.1214278275 0.2446992997
0.0450014709 0.2446992997 -0.3025154076
212 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7397943845
Non-Rel A_iso [Mhz] 0.7598963024
0.1214278320 -0.0209139086 0.2446993020
A_ani [Mhz] -0.0209139086 0.1810875778 0.0450014864
0.2446993020 0.0450014864 -0.3025154098
213 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124157441
Non-Rel A_iso [Mhz] -8.1154804532
-0.0949645114 0.2657443529 -0.2848967243
A_ani [Mhz] 0.2657443529 0.1899302576 0.2657443065
-0.2848967243 0.2657443065 -0.0949657462
214 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -7.9124158819
Non-Rel A_iso [Mhz] -8.1154805949
0.1899302841 0.2657443568 0.2657443047
A_ani [Mhz] 0.2657443568 -0.0949645482 -0.2848967483
0.2657443047 -0.2848967483 -0.0949657359
215 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -12.3788917439
Non-Rel A_iso [Mhz] -12.6962573233
-0.0296305814 -0.2806235638 -0.0728713453
A_ani [Mhz] -0.2806235638 -0.0296305908 -0.0728713525
-0.0728713453 -0.0728713525 0.0592611722
216 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4171101588
Non-Rel A_iso [Mhz] 0.4276302930
0.0183612168 -0.0141951899 -0.0260626975
A_ani [Mhz] -0.0141951899 0.0183612133 -0.0260627014
-0.0260626975 -0.0260627014 -0.0367224301
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -83664.005347664919100
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -83664.0053476649
Used time = 972.905
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 1547
Number of occupied orbitals: 1547
Number of molecular orbitals: 1647
Spin 2
Number of electrons: 1546
Number of occupied orbitals: 1546
Number of molecular orbitals: 1646
Number of orbital functions: 4591
Number of independent orbital functions: 4591
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.10E+00 10.1 0.18196895 -83663.9612110333 -8.37E+04
2 P_Mix/Diag. 0.10E+00 16.2 0.16266387 -83663.9735679005 -1.24E-02
3 P_Mix/Diag. 0.10E+00 16.2 0.14618749 -83663.9842334452 -1.07E-02
4 P_Mix/Diag. 0.10E+00 16.3 0.13175193 -83663.9936465775 -9.41E-03
5 P_Mix/Diag. 0.10E+00 16.2 0.11866164 -83664.0020358100 -8.39E-03
6 P_Mix/Diag. 0.10E+00 16.3 0.10681638 -83664.0095470677 -7.51E-03
7 P_Mix/Diag. 0.10E+00 16.3 0.09611677 -83664.0162878108 -6.74E-03
8 DIIS/Diag. 0.18E-03 16.3 0.08609204 -83664.0223444729 -6.06E-03
9 DIIS/Diag. 0.42E-03 16.3 0.00062783 -83664.0767418036 -5.44E-02
10 DIIS/Diag. 0.83E-03 16.3 0.00028877 -83664.0767343775 7.43E-06
11 DIIS/Diag. 0.10E-02 16.3 0.00188749 -83664.0767258444 8.53E-06
12 DIIS/Diag. 0.53E-03 16.3 0.00222069 -83664.0767223175 3.53E-06
13 DIIS/Diag. 0.12E-03 16.3 0.00166948 -83664.0767426473 -2.03E-05
14 DIIS/Diag. 0.43E-03 16.3 0.00139230 -83664.0767011194 4.15E-05
15 DIIS/Diag. 0.64E-04 16.3 0.00030599 -83664.0767457370 -4.46E-05
16 DIIS/Diag. 0.42E-04 16.3 0.00008515 -83664.0767461515 -4.15E-07
17 DIIS/Diag. 0.34E-04 16.3 0.00037319 -83664.0767459898 1.62E-07
18 DIIS/Diag. 0.57E-04 16.3 0.00018994 -83664.0767462890 -2.99E-07
19 DIIS/Diag. 0.16E-04 16.3 0.00001885 -83664.0767463198 -3.08E-08
20 DIIS/Diag. 0.12E-04 16.3 0.00007926 -83664.0767463527 -3.28E-08
21 DIIS/Diag. 0.18E-04 16.3 0.00004146 -83664.0767462646 8.81E-08
22 DIIS/Diag. 0.12E-04 16.4 0.00007578 -83664.0767463099 -4.54E-08
23 DIIS/Diag. 0.13E-04 16.3 0.00005689 -83664.0767463889 -7.90E-08
24 DIIS/Diag. 0.28E-04 16.3 0.00001676 -83664.0767461780 2.11E-07
25 DIIS/Diag. 0.16E-04 16.3 0.00003880 -83664.0767463332 -1.55E-07
26 DIIS/Diag. 0.77E-05 16.3 0.00002979 -83664.0767463660 -3.27E-08
27 DIIS/Diag. 0.11E-04 16.3 0.00009637 -83664.0767463150 5.10E-08
28 DIIS/Diag. 0.25E-04 16.3 0.00007887 -83664.0767462996 1.54E-08
29 DIIS/Diag. 0.14E-04 16.4 0.00000968 -83664.0767463512 -5.16E-08
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -1585.9143945662 1507.0856054338
Core density on regular grids: 3093.0000000000 0.0000000000
Hard and soft densities (Lebedev): -3590.5963897333 -2083.5114966926
Total Rho_soft + Rho1_hard - Rho1_soft -3092.9992876069
Total charge density (r-space): 0.0007123931
Total Rho_soft + Rho0_soft (g-space): 0.0000332556
Overlap energy of the core charge distribution: 0.00000001200127
Self energy of the core charge distribution: -30903.68959867691956
Core Hamiltonian energy: -55131.23715901531978
Hartree energy: 3783.73631169243527
Exchange-correlation energy: -891.71842494079010
GAPW| Exc from hard and soft atomic rho1: -3998.68972796847993
GAPW| local Eh = 1 center integrals: 3477.52185254582855
Total energy: -83664.07674635124567
Integrated absolute spin density : 1.1497551031
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.750000 0.975425
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Bi 1 41.327913 41.368289 0.303798 -0.040376
2 Si 2 6.999475 6.999581 0.000944 -0.000106
3 Si 2 6.999921 6.999496 0.000583 0.000426
4 Si 2 7.001920 7.000499 -0.002419 0.001420
5 Si 2 7.000909 6.999508 -0.000417 0.001401
6 Si 2 6.999956 7.000050 -0.000006 -0.000095
7 Si 2 6.999942 7.000027 0.000031 -0.000086
8 Si 2 7.000740 6.999269 -0.000009 0.001471
9 Si 2 7.002236 6.999243 -0.001479 0.002993
10 Si 2 6.999788 6.999884 0.000328 -0.000095
11 Si 2 7.004489 6.996583 -0.001072 0.007907
12 Si 2 7.001798 6.998822 -0.000621 0.002976
13 Si 2 7.001992 6.998999 -0.000991 0.002993
14 Si 2 6.999337 7.000030 0.000633 -0.000693
15 Si 2 6.998776 6.999503 0.001721 -0.000727
16 Si 2 7.002115 7.000576 -0.002691 0.001539
17 Si 2 7.020377 7.006800 -0.027177 0.013577
18 Si 2 6.996458 6.998696 0.004846 -0.002238
19 Si 2 7.001334 6.999907 -0.001241 0.001428
20 Si 2 7.003261 6.996619 0.000120 0.006641
21 Si 2 7.002769 6.996222 0.001009 0.006547
22 Si 2 6.998109 6.998883 0.003008 -0.000774
23 Si 2 6.998685 6.999417 0.001899 -0.000732
24 Si 2 6.999446 6.997160 0.003394 0.002285
25 Si 2 7.000027 6.995259 0.004713 0.004768
26 Si 2 6.998333 6.999100 0.002566 -0.000767
27 Si 2 7.004468 6.996565 -0.001034 0.007903
28 Si 2 7.002668 6.996026 0.001306 0.006642
29 Si 2 7.004470 6.996559 -0.001029 0.007911
30 Si 2 6.996223 6.998440 0.005337 -0.002218
31 Si 2 6.998738 6.999451 0.001810 -0.000713
32 Si 2 6.999946 6.997609 0.002445 0.002337
33 Si 2 7.002468 6.995896 0.001636 0.006571
34 Si 2 6.998845 6.999575 0.001580 -0.000729
35 Si 2 7.005107 6.996460 -0.001567 0.008647
36 Si 2 7.020741 7.007170 -0.027911 0.013570
37 Si 2 7.003040 6.996543 0.000417 0.006497
38 Si 2 6.998221 7.000170 0.001609 -0.001949
39 Si 2 6.987837 6.991647 0.020515 -0.003810
40 Si 2 7.000588 6.998199 0.001213 0.002388
41 Si 2 7.004356 6.986414 0.009229 0.017942
42 Si 2 6.997975 6.999990 0.002035 -0.002015
43 Si 2 7.003383 6.996765 -0.000148 0.006618
44 Si 2 7.003703 6.985762 0.010535 0.017941
45 Si 2 7.005354 6.996664 -0.002018 0.008689
46 Si 2 6.997660 6.999660 0.002680 -0.002000
47 Si 2 7.001889 7.002618 -0.004507 -0.000729
48 Si 2 6.996711 7.001177 0.002111 -0.004466
49 Si 2 7.020991 7.007270 -0.028261 0.013721
50 Si 2 6.999168 6.999904 0.000928 -0.000736
51 Si 2 7.000882 6.999533 -0.000415 0.001349
52 Si 2 7.002140 6.999168 -0.001308 0.002973
53 Si 2 7.000300 6.999874 -0.000174 0.000426
54 Si 2 6.999950 7.000037 0.000013 -0.000088
55 Si 2 6.999062 6.999810 0.001128 -0.000747
56 Si 2 7.001608 7.000086 -0.001694 0.001522
57 Si 2 7.001307 6.999895 -0.001203 0.001412
58 Si 2 6.998287 6.998982 0.002731 -0.000695
59 Si 2 7.002911 6.996309 0.000779 0.006602
60 Si 2 7.000098 6.995319 0.004583 0.004780
61 Si 2 7.001413 7.000018 -0.001431 0.001395
62 Si 2 6.998830 6.999523 0.001647 -0.000693
63 Si 2 7.002004 7.002622 -0.004626 -0.000619
64 Si 2 7.000601 6.999098 0.000301 0.001503
65 Si 2 7.002675 6.995906 0.001418 0.006769
66 Si 2 6.998140 7.000123 0.001737 -0.001984
67 Si 2 7.002035 6.999015 -0.001049 0.003020
68 Si 2 7.020271 7.006504 -0.026775 0.013767
69 Si 2 7.004344 6.996325 -0.000668 0.008019
70 Si 2 6.998490 6.999240 0.002270 -0.000749
71 Si 2 6.987815 6.991703 0.020481 -0.003888
72 Si 2 7.000631 6.998295 0.001074 0.002336
73 Si 2 7.002309 6.999282 -0.001590 0.003027
74 Si 2 6.998667 6.999411 0.001922 -0.000743
75 Si 2 7.004243 6.996218 -0.000461 0.008026
76 Si 2 7.004315 6.996423 -0.000738 0.007892
77 Si 2 7.003219 6.996491 0.000290 0.006728
78 Si 2 6.998353 6.999077 0.002570 -0.000724
79 Si 2 6.996482 6.998730 0.004787 -0.002248
80 Si 2 6.999681 6.997271 0.003048 0.002409
81 Si 2 7.002665 6.996059 0.001276 0.006606
82 Si 2 6.999527 7.000245 0.000228 -0.000718
83 Si 2 7.005996 6.997279 -0.003275 0.008717
84 Si 2 7.003217 6.996487 0.000296 0.006730
85 Si 2 7.020166 7.006365 -0.026532 0.013801
86 Si 2 6.987997 6.991844 0.020159 -0.003846
87 Si 2 6.997799 6.999816 0.002385 -0.002017
88 Si 2 7.000056 6.997743 0.002201 0.002312
89 Si 2 7.003856 6.985662 0.010482 0.018194
90 Si 2 6.998425 7.000478 0.001097 -0.002053
91 Si 2 7.003776 6.997017 -0.000793 0.006759
92 Si 2 7.005182 6.996489 -0.001671 0.008692
93 Si 2 7.003856 6.985666 0.010478 0.018190
94 Si 2 7.002392 7.003048 -0.005440 -0.000656
95 Si 2 6.997804 6.999893 0.002304 -0.002089
96 Si 2 6.997087 7.001633 0.001280 -0.004545
97 Si 2 7.020203 7.006490 -0.026693 0.013713
98 Si 2 7.002712 7.003358 -0.006070 -0.000646
99 Si 2 7.005192 6.996487 -0.001679 0.008705
100 Si 2 7.006023 6.997353 -0.003377 0.008670
101 Si 2 7.005358 6.996711 -0.002069 0.008647
102 Si 2 6.998530 7.000508 0.000961 -0.001978
103 Si 2 6.997324 6.999380 0.003296 -0.002056
104 Si 2 6.997714 7.002289 -0.000004 -0.004575
105 Si 2 7.004910 6.996231 -0.001141 0.008680
106 Si 2 6.988192 6.992070 0.019738 -0.003878
107 Si 2 7.095591 6.980272 -0.075863 0.115319
108 Si 2 7.003412 6.985569 0.011019 0.017843
109 Si 2 7.003968 6.986049 0.009983 0.017919
110 Si 2 6.995801 7.007706 -0.003507 -0.011904
111 Si 2 6.996493 7.008601 -0.005094 -0.012108
112 Si 2 6.997150 7.001586 0.001264 -0.004435
113 Si 2 7.094759 6.980013 -0.074772 0.114746
114 Si 2 6.996176 7.008161 -0.004338 -0.011985
115 Si 2 7.002936 6.984921 0.012142 0.018015
116 Si 2 7.096500 6.979126 -0.075626 0.117374
117 Si 2 7.095558 6.979320 -0.074877 0.116238
118 Si 2 6.996820 7.008961 -0.005781 -0.012141
119 Si 2 6.996857 7.009034 -0.005890 -0.012177
120 Si 2 7.003027 6.985030 0.011942 0.017997
121 Si 2 6.987947 6.991807 0.020246 -0.003860
122 Si 2 7.002895 6.996250 0.000855 0.006645
123 Si 2 7.002964 6.996276 0.000760 0.006688
124 Si 2 7.004600 6.996671 -0.001271 0.007928
125 Si 2 6.998865 6.999604 0.001531 -0.000739
126 Si 2 6.997986 6.999989 0.002025 -0.002003
127 Si 2 7.000248 6.998018 0.001735 0.002230
128 Si 2 7.004816 6.996878 -0.001694 0.007937
129 Si 2 7.002006 7.002627 -0.004633 -0.000621
130 Si 2 7.004156 6.986027 0.009817 0.018128
131 Si 2 7.020736 7.007299 -0.028035 0.013436
132 Si 2 7.003381 6.996709 -0.000090 0.006673
133 Si 2 7.002633 7.003230 -0.005863 -0.000597
134 Si 2 6.996096 7.007966 -0.004061 -0.011870
135 Si 2 6.999680 6.997341 0.002979 0.002340
136 Si 2 7.005878 6.997217 -0.003095 0.008661
137 Si 2 6.995848 7.007845 -0.003692 -0.011997
138 Si 2 7.020867 7.007062 -0.027929 0.013805
139 Si 2 7.002758 6.985019 0.012224 0.017739
140 Si 2 7.005525 6.996807 -0.002331 0.008718
141 Si 2 6.987827 6.991744 0.020429 -0.003916
142 Si 2 6.996309 7.008483 -0.004793 -0.012174
143 Si 2 6.997294 7.001825 0.000881 -0.004531
144 Si 2 7.003185 6.996511 0.000304 0.006674
145 Si 2 6.999009 6.999773 0.001217 -0.000764
146 Si 2 7.001261 6.999880 -0.001141 0.001380
147 Si 2 6.999633 6.999205 0.001162 0.000428
148 Si 2 7.002287 6.999329 -0.001616 0.002958
149 Si 2 6.998770 6.999552 0.001678 -0.000782
150 Si 2 7.000353 7.000448 -0.000801 -0.000095
151 Si 2 7.002593 7.001148 -0.003741 0.001445
152 Si 2 7.001513 7.000095 -0.001608 0.001418
153 Si 2 6.998240 6.998969 0.002791 -0.000729
154 Si 2 7.002986 6.996348 0.000666 0.006637
155 Si 2 7.001714 7.000317 -0.002030 0.001397
156 Si 2 7.000072 6.995304 0.004624 0.004767
157 Si 2 7.002690 7.003298 -0.005989 -0.000608
158 Si 2 6.998566 6.999239 0.002195 -0.000673
159 Si 2 7.000680 6.999208 0.000112 0.001473
160 Si 2 7.003330 6.996628 0.000042 0.006703
161 Si 2 6.997367 6.999378 0.003255 -0.002011
162 Si 2 7.001622 6.998631 -0.000253 0.002991
163 Si 2 7.004110 6.996339 -0.000448 0.007771
164 Si 2 7.021221 7.007582 -0.028803 0.013639
165 Si 2 6.987556 6.991443 0.021001 -0.003887
166 Si 2 6.998560 6.999311 0.002129 -0.000751
167 Si 2 7.000076 6.997646 0.002278 0.002430
168 Si 2 7.002031 6.999032 -0.001063 0.003000
169 Si 2 6.987989 6.991894 0.020117 -0.003905
170 Si 2 7.003143 6.996515 0.000342 0.006628
171 Si 2 7.004896 6.996979 -0.001875 0.007917
172 Si 2 7.003556 6.996953 -0.000510 0.006603
173 Si 2 6.997532 6.999563 0.002905 -0.002031
174 Si 2 6.998573 6.999352 0.002074 -0.000779
175 Si 2 6.999900 6.997484 0.002616 0.002416
176 Si 2 7.004794 6.996997 -0.001791 0.007798
177 Si 2 7.001785 7.002434 -0.004219 -0.000648
178 Si 2 7.003494 6.985356 0.011150 0.018138
179 Si 2 7.002872 6.996210 0.000918 0.006663
180 Si 2 7.020178 7.006720 -0.026898 0.013459
181 Si 2 6.996616 7.008564 -0.005180 -0.011948
182 Si 2 7.003280 7.003892 -0.007172 -0.000612
183 Si 2 6.999676 6.997348 0.002977 0.002328
184 Si 2 7.005264 6.996656 -0.001921 0.008608
185 Si 2 6.996125 7.008296 -0.004421 -0.012171
186 Si 2 7.021196 7.007426 -0.028621 0.013770
187 Si 2 7.005234 6.996547 -0.001781 0.008686
188 Si 2 7.003052 6.985233 0.011716 0.017819
189 Si 2 6.996009 7.008143 -0.004152 -0.012134
190 Si 2 6.987754 6.991646 0.020600 -0.003893
191 Si 2 6.997302 7.001785 0.000914 -0.004483
192 Si 2 7.003094 6.996498 0.000408 0.006597
193 Si 2 7.003220 7.003864 -0.007085 -0.000644
194 Si 2 7.002406 6.999395 -0.001801 0.003011
195 Si 2 7.001836 7.000431 -0.002268 0.001405
196 Si 2 7.001583 7.000178 -0.001761 0.001405
197 Si 2 6.998333 6.999088 0.002579 -0.000755
198 Si 2 6.998227 6.998959 0.002814 -0.000733
199 Si 2 7.000958 6.999522 -0.000479 0.001436
200 Si 2 6.999384 6.998970 0.001646 0.000414
201 Si 2 6.987599 6.991362 0.021039 -0.003763
202 Si 2 7.020462 7.006920 -0.027382 0.013543
203 Si 2 7.001893 6.998957 -0.000850 0.002936
204 Si 2 7.002036 6.999060 -0.001096 0.002976
205 Si 2 6.988097 6.991898 0.020005 -0.003801
206 Si 2 6.988667 6.992443 0.018890 -0.003777
207 Si 2 7.001575 7.000050 -0.001625 0.001525
208 Si 2 7.004629 6.996795 -0.001424 0.007833
209 Si 2 6.996260 7.008215 -0.004475 -0.011955
210 Si 2 6.999812 6.995072 0.005116 0.004740
211 Si 2 7.003296 6.996722 -0.000018 0.006574
212 Si 2 7.002452 6.995951 0.001597 0.006500
213 Si 2 7.002467 7.003166 -0.005633 -0.000699
214 Si 2 7.001815 7.002424 -0.004239 -0.000608
215 Si 2 7.000415 6.998170 0.001415 0.002245
216 Si 2 7.001795 7.000394 -0.002189 0.001400
# Total charge and spin 1547.000000 1546.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Bi 1 83.000 42.832 42.782 0.050 -2.614
2 Si 2 14.000 7.000 6.999 0.000 0.001
3 Si 2 14.000 7.000 7.000 0.000 -0.000
4 Si 2 14.000 7.000 6.999 0.001 0.001
5 Si 2 14.000 7.000 7.000 0.001 0.000
6 Si 2 14.000 7.000 7.000 0.000 0.000
7 Si 2 14.000 7.000 6.999 0.001 0.001
8 Si 2 14.000 7.001 7.000 0.001 -0.000
9 Si 2 14.000 7.001 6.999 0.002 0.000
10 Si 2 14.000 7.000 7.000 0.000 0.000
11 Si 2 14.000 7.003 6.999 0.004 -0.002
12 Si 2 14.000 7.001 6.999 0.002 0.000
13 Si 2 14.000 7.001 6.999 0.002 0.001
14 Si 2 14.000 7.000 6.998 0.002 0.002
15 Si 2 14.000 7.000 6.999 0.002 0.001
16 Si 2 14.000 7.001 7.000 0.001 -0.001
17 Si 2 14.000 7.006 6.999 0.008 -0.005
18 Si 2 14.000 7.003 6.999 0.004 -0.002
19 Si 2 14.000 7.000 7.000 0.001 0.000
20 Si 2 14.000 7.002 6.998 0.003 -0.000
21 Si 2 14.000 7.002 6.999 0.003 -0.002
22 Si 2 14.000 7.001 6.999 0.002 -0.000
23 Si 2 14.000 7.001 6.999 0.002 0.001
24 Si 2 14.000 7.005 7.000 0.005 -0.005
25 Si 2 14.000 7.002 7.000 0.003 -0.002
26 Si 2 14.000 7.001 6.999 0.002 0.000
27 Si 2 14.000 7.003 6.999 0.004 -0.001
28 Si 2 14.000 7.002 6.999 0.003 -0.001
29 Si 2 14.000 7.003 6.999 0.004 -0.002
30 Si 2 14.000 7.003 6.999 0.004 -0.002
31 Si 2 14.000 7.001 6.999 0.002 0.000
32 Si 2 14.000 7.004 7.000 0.005 -0.004
33 Si 2 14.000 7.002 6.998 0.003 -0.000
34 Si 2 14.000 7.000 6.999 0.002 0.001
35 Si 2 14.000 7.003 6.999 0.004 -0.001
36 Si 2 14.000 7.006 6.998 0.008 -0.004
37 Si 2 14.000 7.002 6.999 0.003 -0.001
38 Si 2 14.000 7.001 6.999 0.002 0.000
39 Si 2 14.000 7.001 6.999 0.003 0.000
40 Si 2 14.000 7.004 7.000 0.005 -0.004
41 Si 2 14.000 6.996 6.988 0.008 0.016
42 Si 2 14.000 7.001 6.999 0.002 0.001
43 Si 2 14.000 7.002 6.999 0.003 -0.001
44 Si 2 14.000 6.996 6.988 0.008 0.017
45 Si 2 14.000 7.002 6.998 0.004 -0.001
46 Si 2 14.000 7.000 6.998 0.002 0.001
47 Si 2 14.000 7.002 6.998 0.004 -0.000
48 Si 2 14.000 7.001 6.998 0.003 0.001
49 Si 2 14.000 7.006 6.998 0.008 -0.004
50 Si 2 14.000 7.000 6.999 0.002 0.001
51 Si 2 14.000 7.000 7.000 0.001 -0.000
52 Si 2 14.000 7.001 6.999 0.002 0.000
53 Si 2 14.000 7.000 7.000 0.000 -0.000
54 Si 2 14.000 7.000 7.000 0.000 0.000
55 Si 2 14.000 7.001 6.999 0.002 0.000
56 Si 2 14.000 7.001 7.000 0.001 -0.001
57 Si 2 14.000 7.000 6.999 0.001 0.001
58 Si 2 14.000 7.001 6.999 0.002 0.000
59 Si 2 14.000 7.002 6.999 0.003 -0.001
60 Si 2 14.000 7.003 7.000 0.003 -0.003
61 Si 2 14.000 7.000 6.999 0.001 0.001
62 Si 2 14.000 7.000 6.999 0.002 0.001
63 Si 2 14.000 7.002 6.998 0.004 -0.000
64 Si 2 14.000 7.001 7.000 0.001 -0.001
65 Si 2 14.000 7.002 6.998 0.003 -0.000
66 Si 2 14.000 7.001 6.999 0.002 0.001
67 Si 2 14.000 7.001 6.999 0.002 0.000
68 Si 2 14.000 7.006 6.998 0.008 -0.004
69 Si 2 14.000 7.003 6.999 0.004 -0.002
70 Si 2 14.000 7.000 6.999 0.002 0.001
71 Si 2 14.000 7.001 6.998 0.003 0.001
72 Si 2 14.000 7.005 7.000 0.005 -0.005
73 Si 2 14.000 7.001 6.999 0.002 -0.000
74 Si 2 14.000 7.000 6.999 0.002 0.001
75 Si 2 14.000 7.003 6.999 0.004 -0.002
76 Si 2 14.000 7.003 6.999 0.004 -0.002
77 Si 2 14.000 7.002 6.998 0.003 -0.000
78 Si 2 14.000 7.000 6.999 0.002 0.001
79 Si 2 14.000 7.003 7.000 0.004 -0.003
80 Si 2 14.000 7.005 7.000 0.005 -0.004
81 Si 2 14.000 7.002 6.999 0.003 -0.002
82 Si 2 14.000 7.001 6.999 0.002 0.001
83 Si 2 14.000 7.002 6.998 0.004 -0.001
84 Si 2 14.000 7.002 6.998 0.003 -0.000
85 Si 2 14.000 7.006 6.998 0.008 -0.004
86 Si 2 14.000 7.001 6.998 0.003 0.000
87 Si 2 14.000 7.000 6.998 0.002 0.001
88 Si 2 14.000 7.005 7.000 0.005 -0.005
89 Si 2 14.000 6.995 6.987 0.008 0.018
90 Si 2 14.000 7.001 6.999 0.002 0.001
91 Si 2 14.000 7.002 6.998 0.003 -0.000
92 Si 2 14.000 7.003 6.999 0.004 -0.001
93 Si 2 14.000 6.996 6.987 0.008 0.017
94 Si 2 14.000 7.002 6.998 0.004 0.000
95 Si 2 14.000 7.000 6.998 0.002 0.001
96 Si 2 14.000 7.001 6.998 0.003 0.001
97 Si 2 14.000 7.006 6.999 0.008 -0.005
98 Si 2 14.000 7.002 6.998 0.004 -0.001
99 Si 2 14.000 7.003 6.998 0.004 -0.001
100 Si 2 14.000 7.002 6.998 0.004 -0.001
101 Si 2 14.000 7.002 6.998 0.004 -0.000
102 Si 2 14.000 7.001 6.999 0.002 0.001
103 Si 2 14.000 7.001 6.999 0.002 0.001
104 Si 2 14.000 7.001 6.998 0.003 0.002
105 Si 2 14.000 7.003 6.999 0.004 -0.001
106 Si 2 14.000 7.001 6.998 0.003 0.001
107 Si 2 14.000 6.787 6.733 0.054 0.480
108 Si 2 14.000 6.996 6.988 0.008 0.016
109 Si 2 14.000 6.996 6.988 0.008 0.016
110 Si 2 14.000 6.977 6.970 0.007 0.052
111 Si 2 14.000 6.978 6.970 0.007 0.052
112 Si 2 14.000 7.001 6.998 0.003 0.001
113 Si 2 14.000 6.787 6.734 0.053 0.479
114 Si 2 14.000 6.977 6.970 0.007 0.053
115 Si 2 14.000 6.996 6.987 0.008 0.017
116 Si 2 14.000 6.788 6.733 0.055 0.479
117 Si 2 14.000 6.788 6.734 0.054 0.479
118 Si 2 14.000 6.977 6.970 0.007 0.052
119 Si 2 14.000 6.977 6.970 0.007 0.053
120 Si 2 14.000 6.996 6.987 0.008 0.017
121 Si 2 14.000 7.001 6.998 0.003 0.001
122 Si 2 14.000 7.002 6.999 0.003 -0.001
123 Si 2 14.000 7.002 6.998 0.003 -0.000
124 Si 2 14.000 7.003 6.999 0.004 -0.002
125 Si 2 14.000 7.001 6.999 0.002 0.001
126 Si 2 14.000 7.001 6.999 0.002 0.001
127 Si 2 14.000 7.004 7.000 0.005 -0.004
128 Si 2 14.000 7.003 6.999 0.004 -0.002
129 Si 2 14.000 7.002 6.998 0.004 -0.000
130 Si 2 14.000 6.996 6.987 0.008 0.017
131 Si 2 14.000 7.006 6.998 0.008 -0.005
132 Si 2 14.000 7.002 6.998 0.003 0.000
133 Si 2 14.000 7.002 6.998 0.004 -0.000
134 Si 2 14.000 6.978 6.970 0.007 0.052
135 Si 2 14.000 7.004 7.000 0.005 -0.004
136 Si 2 14.000 7.003 6.999 0.004 -0.001
137 Si 2 14.000 6.978 6.970 0.007 0.052
138 Si 2 14.000 7.006 6.999 0.008 -0.005
139 Si 2 14.000 6.996 6.988 0.008 0.016
140 Si 2 14.000 7.002 6.998 0.004 -0.000
141 Si 2 14.000 7.001 6.998 0.003 0.001
142 Si 2 14.000 6.978 6.971 0.007 0.051
143 Si 2 14.000 7.001 6.998 0.003 0.001
144 Si 2 14.000 7.002 6.998 0.003 0.000
145 Si 2 14.000 7.001 6.999 0.002 0.000
146 Si 2 14.000 7.000 6.999 0.001 0.001
147 Si 2 14.000 7.000 7.000 0.000 0.000
148 Si 2 14.000 7.000 6.999 0.002 0.001
149 Si 2 14.000 7.001 6.999 0.002 0.001
150 Si 2 14.000 7.000 7.000 0.000 0.000
151 Si 2 14.000 7.001 7.000 0.001 -0.001
152 Si 2 14.000 7.000 6.999 0.001 0.000
153 Si 2 14.000 7.000 6.998 0.002 0.002
154 Si 2 14.000 7.002 6.999 0.003 -0.001
155 Si 2 14.000 7.000 6.999 0.001 0.000
156 Si 2 14.000 7.003 7.000 0.003 -0.003
157 Si 2 14.000 7.002 6.998 0.004 -0.000
158 Si 2 14.000 7.001 6.999 0.002 0.000
159 Si 2 14.000 7.001 7.000 0.001 -0.000
160 Si 2 14.000 7.001 6.998 0.003 0.000
161 Si 2 14.000 7.001 6.999 0.002 -0.000
162 Si 2 14.000 7.001 6.999 0.002 -0.000
163 Si 2 14.000 7.003 6.999 0.004 -0.002
164 Si 2 14.000 7.006 6.998 0.008 -0.004
165 Si 2 14.000 7.002 6.999 0.003 -0.000
166 Si 2 14.000 7.001 6.999 0.002 0.000
167 Si 2 14.000 7.004 7.000 0.005 -0.004
168 Si 2 14.000 7.001 6.999 0.002 -0.000
169 Si 2 14.000 7.001 6.998 0.003 0.001
170 Si 2 14.000 7.002 6.999 0.003 -0.001
171 Si 2 14.000 7.003 6.999 0.004 -0.002
172 Si 2 14.000 7.002 6.998 0.003 -0.000
173 Si 2 14.000 7.001 6.999 0.002 0.001
174 Si 2 14.000 7.000 6.999 0.002 0.001
175 Si 2 14.000 7.004 7.000 0.005 -0.004
176 Si 2 14.000 7.003 6.999 0.004 -0.002
177 Si 2 14.000 7.002 6.999 0.004 -0.001
178 Si 2 14.000 6.996 6.988 0.008 0.017
179 Si 2 14.000 7.002 6.998 0.003 0.000
180 Si 2 14.000 7.006 6.998 0.008 -0.004
181 Si 2 14.000 6.977 6.970 0.007 0.052
182 Si 2 14.000 7.002 6.998 0.004 -0.000
183 Si 2 14.000 7.004 7.000 0.005 -0.004
184 Si 2 14.000 7.002 6.998 0.004 -0.001
185 Si 2 14.000 6.977 6.970 0.007 0.053
186 Si 2 14.000 7.006 6.998 0.008 -0.004
187 Si 2 14.000 7.002 6.998 0.004 -0.001
188 Si 2 14.000 6.996 6.988 0.008 0.015
189 Si 2 14.000 6.977 6.970 0.007 0.053
190 Si 2 14.000 7.001 6.998 0.003 0.001
191 Si 2 14.000 7.001 6.999 0.003 0.000
192 Si 2 14.000 7.002 6.998 0.003 -0.000
193 Si 2 14.000 7.002 6.998 0.004 -0.000
194 Si 2 14.000 7.001 7.000 0.002 -0.001
195 Si 2 14.000 7.000 6.999 0.001 0.001
196 Si 2 14.000 7.000 6.999 0.001 0.001
197 Si 2 14.000 7.000 6.999 0.002 0.001
198 Si 2 14.000 7.000 6.999 0.002 0.001
199 Si 2 14.000 7.001 7.000 0.001 -0.000
200 Si 2 14.000 7.000 7.000 0.000 -0.000
201 Si 2 14.000 7.001 6.999 0.003 -0.000
202 Si 2 14.000 7.005 6.998 0.008 -0.003
203 Si 2 14.000 7.001 6.999 0.002 0.000
204 Si 2 14.000 7.001 6.999 0.002 -0.000
205 Si 2 14.000 7.001 6.998 0.003 0.001
206 Si 2 14.000 7.001 6.998 0.003 0.001
207 Si 2 14.000 7.002 7.000 0.001 -0.002
208 Si 2 14.000 7.003 6.999 0.004 -0.002
209 Si 2 14.000 6.978 6.971 0.007 0.052
210 Si 2 14.000 7.003 7.000 0.003 -0.002
211 Si 2 14.000 7.002 6.999 0.003 -0.000
212 Si 2 14.000 7.002 6.998 0.003 -0.000
213 Si 2 14.000 7.002 6.998 0.004 -0.000
214 Si 2 14.000 7.002 6.999 0.004 -0.001
215 Si 2 14.000 7.004 6.999 0.005 -0.003
216 Si 2 14.000 7.000 7.000 0.001 0.000
Total Charge 0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-3296.58070906 -599.11287241 -492.83087649 -492.83087509
-492.83087431 -145.23720378 -114.04803815 -114.04803426
-114.04803141 -95.70293650 -95.70293414 -95.70293213
-95.70291788 -95.70291774 -65.20891561 -65.20878915
-65.20866922 -65.20862150 -65.20742919 -65.20737926
-65.20735606 -65.20732800 -65.20731466 -65.20729002
-65.20726219 -65.20724097 -65.20721798 -65.20717465
-65.20714828 -65.20710362 -65.20664729 -65.20660470
-65.20658359 -65.20657966 -65.20656660 -65.20655046
-65.20653438 -65.20652832 -65.20650517 -65.20649284
-65.20648960 -65.20645357 -65.20644190 -65.20641790
-65.20640886 -65.20637947 -65.20635824 -65.20631035
-65.20577436 -65.20572504 -65.20570627 -65.20563845
-65.20561813 -65.20560681 -65.20558213 -65.20557730
-65.20556288 -65.20553469 -65.20547504 -65.20547167
-65.20544805 -65.20544053 -65.20543542 -65.20539105
-65.20530702 -65.20529875 -65.20525874 -65.20525753
-65.20525019 -65.20524184 -65.20523770 -65.20523231
-65.20521867 -65.20521113 -65.20520185 -65.20518140
-65.20517485 -65.20517184 -65.20514807 -65.20511440
-65.20510725 -65.20508127 -65.20505599 -65.20505048
-65.20502881 -65.20500273 -65.20498272 -65.20497552
-65.20494886 -65.20494368 -65.20489301 -65.20488286
-65.20485157 -65.20483182 -65.20482577 -65.20480733
-65.20480533 -65.20479783 -65.20476841 -65.20476339
-65.20473396 -65.20470675 -65.20470328 -65.20468561
-65.20468053 -65.20465571 -65.20465278 -65.20463123
-65.20462416 -65.20461769 -65.20460801 -65.20460261
-65.20459952 -65.20459418 -65.20458502 -65.20457506
-65.20456940 -65.20456123 -65.20455625 -65.20455307
-65.20454609 -65.20453986 -65.20453725 -65.20452868
-65.20451668 -65.20451342 -65.20450758 -65.20450137
-65.20450042 -65.20449616 -65.20448950 -65.20448702
-65.20447399 -65.20447184 -65.20446891 -65.20446448
-65.20444721 -65.20444331 -65.20443859 -65.20443684
-65.20443222 -65.20442600 -65.20442386 -65.20441996
-65.20441249 -65.20441064 -65.20440451 -65.20440131
-65.20439913 -65.20439379 -65.20438943 -65.20438880
-65.20438667 -65.20437997 -65.20437779 -65.20436917
-65.20436542 -65.20436086 -65.20434829 -65.20434509
-65.20434401 -65.20433086 -65.20432803 -65.20432285
-65.20431722 -65.20431182 -65.20430451 -65.20429742
-65.20428824 -65.20428342 -65.20427717 -65.20426706
-65.20426045 -65.20425696 -65.20424253 -65.20423549
-65.20423201 -65.20423136 -65.20420475 -65.20419424
-65.20418807 -65.20417038 -65.20416671 -65.20415147
-65.20413802 -65.20412474 -65.20410626 -65.20408634
-65.20408281 -65.20403621 -65.20402922 -65.20400336
-65.20396476 -65.20391330 -65.20391006 -65.20388555
-65.20387975 -65.20383499 -65.20383078 -65.20382848
-65.20380362 -65.20379670 -65.20342735 -65.20341629
-65.20340163 -65.20338938 -65.20334280 -65.20333854
-65.20333183 -65.20331985 -65.20331407 -65.20328338
-65.20326976 -65.20325050 -65.20301095 -65.20299246
-65.20296993 -65.20291993 -65.20288817 -65.20282175
-65.20279660 -65.20278519 -65.20277763 -65.20277408
-65.20276986 -65.20269013 -65.20264075 -65.20262530
-65.20255711 -33.32393354 -23.48211781 -23.48211109
-23.48210607 -15.79887967 -15.79887835 -15.79886199
-15.79885613 -15.79885393 -5.56214219 -5.51293563
-5.51293498 -5.51293317 -5.51291671 -5.51291251
-5.51290664 -5.51287649 -4.70339900 -4.70323122
-4.70319982 -4.70311951 -4.70147289 -4.70146358
-4.70144190 -4.70139213 -4.70137684 -4.70130948
-4.70130005 -4.70129640 -4.70128028 -4.70125898
-4.70123707 -4.70119871 -4.70106242 -4.70100779
-4.70100193 -4.70097679 -4.70093373 -4.70091185
-4.70090374 -4.70087788 -4.70085661 -4.70084424
-4.70082857 -4.70080505 -4.70018786 -4.70015913
-4.70010734 -4.70000167 -4.69997669 -4.69994806
-4.69919227 -4.69919051 -4.69917775 -4.69917175
-4.69916334 -4.69915313 -4.69909748 -4.69906620
-4.69906465 -4.69904219 -4.69902679 -4.69897516
-4.69889853 -4.69889412 -4.69887430 -4.69886991
-4.69884813 -4.69883361 -4.69883032 -4.69881905
-4.69881257 -4.69878746 -4.69877951 -4.69875038
-4.69874354 -4.69872920 -4.69872324 -4.69872037
-4.69871930 -4.69869698 -4.69869567 -4.69868385
-4.69866583 -4.69865570 -4.69864428 -4.69863427
-4.69862422 -4.69861404 -4.69860675 -4.69857636
-4.69853080 -4.69852680 -4.69849885 -4.69848450
-4.69846723 -4.69846562 -4.69844083 -4.69843794
-4.69841856 -4.69840978 -4.69839882 -4.69837390
-4.69828695 -4.69827340 -4.69827017 -4.69825844
-4.69823102 -4.69819032 -4.69818763 -4.69818206
-4.69818049 -4.69817531 -4.69816484 -4.69815923
-4.69815071 -4.69814827 -4.69814217 -4.69813789
-4.69813559 -4.69812036 -4.69811961 -4.69811729
-4.69811181 -4.69810825 -4.69810742 -4.69810255
-4.69809811 -4.69809029 -4.69808678 -4.69808555
-4.69808256 -4.69807145 -4.69806832 -4.69806428
-4.69806283 -4.69805468 -4.69805177 -4.69804950
-4.69804801 -4.69804468 -4.69803681 -4.69803157
-4.69802771 -4.69802460 -4.69802329 -4.69800853
-4.69800014 -4.69799585 -4.69799122 -4.69798532
-4.69798129 -4.69797641 -4.69796979 -4.69796869
-4.69796536 -4.69796088 -4.69795532 -4.69794573
-4.69794191 -4.69793942 -4.69793548 -4.69793103
-4.69792933 -4.69792430 -4.69792138 -4.69791601
-4.69790900 -4.69790356 -4.69789746 -4.69789527
-4.69789182 -4.69788239 -4.69787579 -4.69786125
-4.69786016 -4.69785670 -4.69785512 -4.69784347
-4.69783588 -4.69783206 -4.69781466 -4.69779587
-4.69779135 -4.69778577 -4.69778505 -4.69776233
-4.69775947 -4.69775410 -4.69774645 -4.69772655
-4.69772016 -4.69770586 -4.69768357 -4.69766682
-4.69766481 -4.69764461 -4.69762477 -4.69759215
-4.69758923 -4.69757480 -4.69756942 -4.69755158
-4.69751812 -4.69749972 -4.69697204 -4.69696899
-4.69695030 -4.69688996 -4.69688180 -4.69687875
-4.69687391 -4.69684429 -4.69681094 -4.69680753
-4.69678680 -4.69676444 -4.69663752 -4.69657919
-4.69655326 -4.69654009 -4.69650410 -4.69645649
-4.69643404 -4.69643067 -4.69640168 -4.69639402
-4.69636342 -4.69629661 -4.69618429 -4.69616873
-4.69606910 -3.08131827 -3.08114825 -3.08109075
-3.08100028 -3.07898860 -3.07898274 -3.07882627
-3.07882182 -3.07881359 -3.07879088 -3.07873294
-3.07872454 -3.07797373 -3.07796064 -3.07795323
-3.07789620 -3.07788405 -3.07785336 -3.07784981
-3.07784633 -3.07783086 -3.07781740 -3.07780314
-3.07778948 -3.07777263 -3.07777129 -3.07776698
-3.07773378 -3.07770810 -3.07770383 -3.07770229
-3.07769605 -3.07769428 -3.07768809 -3.07765378
-3.07763704 -3.07763364 -3.07762285 -3.07762053
-3.07758735 -3.07758456 -3.07754767 -3.07753884
-3.07752622 -3.07751646 -3.07750077 -3.07747012
-3.07746324 -3.07745733 -3.07744505 -3.07744397
-3.07741926 -3.07740608 -3.07736477 -3.07735660
-3.07733203 -3.07732111 -3.07731797 -3.07729520
-3.07727303 -3.07713117 -3.07709984 -3.07708427
-3.07708324 -3.07705635 -3.07704447 -3.07703041
-3.07702692 -3.07700954 -3.07699518 -3.07697882
-3.07697354 -3.07696385 -3.07694912 -3.07694367
-3.07694272 -3.07693491 -3.07692888 -3.07692250
-3.07691114 -3.07690195 -3.07688935 -3.07686918
-3.07685942 -3.07651353 -3.07649160 -3.07648367
-3.07647839 -3.07646635 -3.07645512 -3.07644145
-3.07641233 -3.07638965 -3.07635811 -3.07632079
-3.07631156 -3.07629614 -3.07629251 -3.07629007
-3.07628000 -3.07626012 -3.07623233 -3.07560614
-3.07560248 -3.07559151 -3.07558847 -3.07557774
-3.07557163 -3.07556983 -3.07556305 -3.07555857
-3.07554616 -3.07554236 -3.07553977 -3.07553728
-3.07553113 -3.07551509 -3.07551325 -3.07550921
-3.07550420 -3.07549483 -3.07549322 -3.07547870
-3.07546279 -3.07544765 -3.07544493 -3.07544246
-3.07543938 -3.07542389 -3.07541820 -3.07540934
-3.07540073 -3.07539717 -3.07539169 -3.07538536
-3.07538166 -3.07538068 -3.07537866 -3.07537403
-3.07536235 -3.07535340 -3.07534636 -3.07534555
-3.07533630 -3.07532761 -3.07532641 -3.07532377
-3.07532024 -3.07530887 -3.07530254 -3.07530026
-3.07529016 -3.07528034 -3.07527949 -3.07526658
-3.07525393 -3.07525286 -3.07524892 -3.07524487
-3.07523620 -3.07523566 -3.07522514 -3.07522146
-3.07521688 -3.07520384 -3.07520239 -3.07520199
-3.07519890 -3.07519441 -3.07518639 -3.07517937
-3.07515511 -3.07514897 -3.07514766 -3.07514599
-3.07513671 -3.07513435 -3.07512788 -3.07512348
-3.07512140 -3.07511966 -3.07511505 -3.07510365
-3.07510009 -3.07509246 -3.07508555 -3.07508404
-3.07507996 -3.07507973 -3.07506477 -3.07505803
-3.07503633 -3.07502996 -3.07502672 -3.07502296
-3.07502115 -3.07501802 -3.07501491 -3.07501023
-3.07500481 -3.07498233 -3.07497725 -3.07496855
-3.07495537 -3.07494739 -3.07493830 -3.07493550
-3.07492587 -3.07492519 -3.07492403 -3.07491180
-3.07490337 -3.07490060 -3.07489804 -3.07489663
-3.07488901 -3.07488646 -3.07488300 -3.07487942
-3.07487280 -3.07486994 -3.07486652 -3.07486271
-3.07486022 -3.07485294 -3.07484968 -3.07484709
-3.07484387 -3.07483158 -3.07482194 -3.07481798
-3.07481158 -3.07480771 -3.07480438 -3.07479842
-3.07478686 -3.07478255 -3.07477797 -3.07476917
-3.07476163 -3.07475558 -3.07475030 -3.07474580
-3.07473953 -3.07473771 -3.07473232 -3.07472836
-3.07472471 -3.07472276 -3.07472068 -3.07471629
-3.07470901 -3.07470801 -3.07470330 -3.07469449
-3.07468988 -3.07468685 -3.07467482 -3.07467050
-3.07466857 -3.07466663 -3.07466586 -3.07466146
-3.07465880 -3.07465306 -3.07465044 -3.07464899
-3.07464456 -3.07464355 -3.07464054 -3.07463840
-3.07463417 -3.07463256 -3.07463081 -3.07462822
-3.07462789 -3.07462594 -3.07462463 -3.07462073
-3.07461830 -3.07461713 -3.07461403 -3.07461159
-3.07461026 -3.07460720 -3.07460445 -3.07460230
-3.07460173 -3.07460027 -3.07459817 -3.07459511
-3.07459402 -3.07459114 -3.07458959 -3.07458907
-3.07458740 -3.07458405 -3.07458067 -3.07458063
-3.07457966 -3.07457726 -3.07457607 -3.07457464
-3.07457227 -3.07457096 -3.07456763 -3.07456583
-3.07456422 -3.07456120 -3.07456059 -3.07455771
-3.07455649 -3.07455294 -3.07455154 -3.07454714
-3.07454560 -3.07454353 -3.07453979 -3.07453751
-3.07453285 -3.07453178 -3.07453010 -3.07452951
-3.07452530 -3.07452115 -3.07451891 -3.07451126
-3.07450656 -3.07450523 -3.07450190 -3.07449910
-3.07449845 -3.07449622 -3.07449427 -3.07449217
-3.07449034 -3.07448384 -3.07448128 -3.07447960
-3.07447755 -3.07447543 -3.07446873 -3.07446757
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-3.07445327 -3.07444983 -3.07444690 -3.07444590
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0.13558500 0.13562632 0.13591007 0.13591371
0.13596814 0.13725431 0.13728193 0.13737716
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0.15771598 0.15775827 0.15797638 0.15804875
0.15816987 0.15882449 0.15884142 0.15888947
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0.20343553 0.20350297 0.20351364 0.22330724
0.22331445 0.22332020 0.24092167
Fermi Energy [eV] : 6.555812
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
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-3.07859897 -3.07797399 -3.07796065 -3.07795328
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-3.07757269 -3.07755954 -3.07753718 -3.07752061
-3.07751378 -3.07749820 -3.07748644 -3.07747598
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-3.07741798 -3.07739396 -3.07737982 -3.07737481
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-3.07644224 -3.07643328 -3.07642036 -3.07641231
-3.07638038 -3.07635381 -3.07632904 -3.07628876
-3.07628251 -3.07626637 -3.07625761 -3.07625616
-3.07624570 -3.07622782 -3.07619810 -3.07558884
-3.07558512 -3.07557998 -3.07557681 -3.07556724
-3.07556467 -3.07556309 -3.07555146 -3.07554716
-3.07553574 -3.07553217 -3.07552979 -3.07552580
-3.07552208 -3.07550459 -3.07550338 -3.07549799
-3.07549434 -3.07548623 -3.07547631 -3.07546056
-3.07545587 -3.07543974 -3.07543787 -3.07543567
-3.07542724 -3.07541465 -3.07540979 -3.07539981
-3.07539168 -3.07538868 -3.07538010 -3.07537504
-3.07537377 -3.07537235 -3.07536985 -3.07536803
-3.07535374 -3.07534650 -3.07534063 -3.07533704
-3.07532876 -3.07532388 -3.07532069 -3.07531888
-3.07531527 -3.07530201 -3.07529639 -3.07529340
-3.07528426 -3.07527684 -3.07527573 -3.07525696
-3.07524899 -3.07524342 -3.07523766 -3.07523519
-3.07523119 -3.07522311 -3.07521883 -3.07521211
-3.07520716 -3.07519593 -3.07519468 -3.07519146
-3.07518830 -3.07518092 -3.07517830 -3.07516703
-3.07514579 -3.07514202 -3.07513730 -3.07513522
-3.07512674 -3.07512401 -3.07511781 -3.07511472
-3.07511038 -3.07510918 -3.07510652 -3.07509525
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-3.07507151 -3.07506958 -3.07505362 -3.07504867
-3.07502758 -3.07502157 -3.07501724 -3.07501224
-3.07501007 -3.07500819 -3.07500598 -3.07499979
-3.07499491 -3.07498282 -3.07496773 -3.07495905
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-3.07485201 -3.07484624 -3.07484401 -3.07483919
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-3.07464549 -3.07464295 -3.07464100 -3.07463895
-3.07463390 -3.07463157 -3.07462981 -3.07462754
-3.07462678 -3.07462486 -3.07462373 -3.07462035
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-3.07460166 -3.07459921 -3.07459504 -3.07459393
-3.07459234 -3.07459050 -3.07458832 -3.07458679
-3.07458588 -3.07458220 -3.07457960 -3.07457944
-3.07457712 -3.07457575 -3.07457424 -3.07457379
-3.07457018 -3.07456896 -3.07456599 -3.07456461
-3.07456103 -3.07455958 -3.07455847 -3.07455646
-3.07455245 -3.07455128 -3.07454913 -3.07454493
-3.07454332 -3.07454089 -3.07453727 -3.07453541
-3.07453117 -3.07453065 -3.07452822 -3.07452709
-3.07452433 -3.07451931 -3.07451738 -3.07450968
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-3.07445099 -3.07444710 -3.07444349 -3.07444208
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-3.07438406 -3.07438312 -3.07437945 -3.07437659
-3.07437611 -3.07437227 -3.07437031 -3.07436944
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-3.07420278 -3.07419672 -3.07419367 -3.07418970
-3.07418542 -3.07418147 -3.07417493 -3.07417415
-3.07417050 -3.07416084 -3.07415864 -3.07415532
-3.07415278 -3.07414944 -3.07414594 -3.07414210
-3.07414051 -3.07413997 -3.07413773 -3.07413443
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-3.07409283 -3.07408920 -3.07408563 -3.07408456
-3.07408129 -3.07407967 -3.07407817 -3.07407583
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-3.07406388 -3.07406018 -3.07405815 -3.07405671
-3.07405525 -3.07405274 -3.07404726 -3.07404687
-3.07404233 -3.07404061 -3.07403933 -3.07403347
-3.07403227 -3.07402777 -3.07402651 -3.07402291
-3.07402101 -3.07401938 -3.07401624 -3.07401361
-3.07401297 -3.07401001 -3.07400947 -3.07400691
-3.07400395 -3.07400196 -3.07399660 -3.07399560
-3.07399531 -3.07399211 -3.07399186 -3.07398824
-3.07398766 -3.07398556 -3.07398422 -3.07397913
-3.07397792 -3.07397535 -3.07397239 -3.07396986
-3.07396581 -3.07396428 -3.07396195 -3.07395748
-3.07395628 -3.07395386 -3.07395304 -3.07395006
-3.07394817 -3.07394706 -3.07394226 -3.07393934
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-3.07392952 -3.07392314 -3.07392163 -3.07391775
-3.07391696 -3.07391540 -3.07391363 -3.07391244
-3.07391098 -3.07390939 -3.07390830 -3.07389617
-3.07389002 -3.07388847 -3.07387662 -3.07387456
-3.07386682 -3.07386036 -3.07385205 -3.07384345
-3.07384133 -3.07383714 -3.07383094 -3.07382182
-3.07381841 -3.07381577 -3.07381102 -3.07379793
-3.07379738 -3.07379529 -3.07378428 -3.07378001
-3.07376847 -3.07376559 -3.07375973 -3.07375666
-3.07373928 -3.07373356 -3.07371841 -3.07370937
-3.07369313 -3.07336784 -3.07334935 -3.07333160
-3.07330065 -3.07329146 -3.07328544 -3.07327613
-3.07327243 -3.07326075 -3.07325883 -3.07325627
-3.07325385 -3.07324339 -3.07322138 -3.07321782
-3.07321313 -3.07320467 -3.07320165 -3.07319565
-3.07319172 -3.07318936 -3.07317880 -3.07317532
-3.07316656 -3.07315819 -3.07315612 -3.07315147
-3.07312932 -3.07312689 -3.07311617 -3.07310982
-3.07310436 -3.07309190 -3.07307974 -3.07307032
-3.07305318 -3.07291302 -3.07285765 -3.07283309
-3.07282603 -3.07281809 -3.07280368 -3.07279740
-3.07276253 -3.07273807 -3.07273638 -3.07273230
-3.07272971 -3.07272469 -3.07270681 -3.07270412
-3.07270236 -3.07269399 -3.07269114 -3.07268347
-3.07266538 -3.07265181 -3.07264852 -3.07264286
-3.07263629 -3.07262097 -3.07260814 -3.07260426
-3.07260156 -3.07259709 -3.07258632 -3.07258310
-3.07258187 -3.07256984 -3.07252921 -3.07251571
-3.07246868 -3.07243209 -3.07241181 -3.07240513
-3.07240280 -3.07237792 -3.07236487 -3.07231725
-3.07230961 -3.07227768 -2.93265262 -2.93264696
-2.93263782 -0.67043239 -0.67042538 -0.67041334
-0.66899365 -0.66899095 -0.23189637 -0.20961097
-0.19540116 -0.19534088 -0.19525221 -0.19397414
-0.19383147 -0.19005434 -0.17964778 -0.17960817
-0.17947712 -0.17833283 -0.17832725 -0.17821083
-0.17725661 -0.17715818 -0.17705301 -0.17692711
-0.17689573 -0.16970409 -0.16325589 -0.16315586
-0.16307947 -0.16267296 -0.16254265 -0.16234922
-0.16216780 -0.15574650 -0.14424325 -0.14412912
-0.14392910 -0.14384019 -0.14374047 -0.13971712
-0.13152810 -0.13145732 -0.13137896 -0.13134554
-0.13125925 -0.13121057 -0.13089412 -0.13084629
-0.13053843 -0.13043907 -0.13032868 -0.12943422
-0.12934237 -0.12924599 -0.12922775 -0.12915833
-0.12915487 -0.12889156 -0.12878312 -0.12872976
-0.12838157 -0.12833920 -0.12823258 -0.12515911
-0.12452458 -0.12441173 -0.12439824 -0.12316096
-0.12313377 -0.12299346 -0.12239455 -0.12231220
-0.12225419 -0.12218998 -0.12209442 -0.12205678
-0.12183607 -0.12177647 -0.12173677 -0.12166411
-0.12164092 -0.12162526 -0.12144188 -0.12132608
-0.12106024 -0.12101555 -0.12094001 -0.09921969
-0.09537601 -0.09530615 -0.09518823 -0.09482974
-0.09472814 -0.09464473 -0.09453676 -0.09451349
-0.09419235 -0.09403868 -0.09401398 -0.07488106
-0.06362127 -0.06359232 -0.06281919 -0.06273616
-0.06269107 -0.06033530 -0.05981709 -0.05971941
-0.05968828 -0.05903777 -0.05896009 -0.05894225
-0.05883473 -0.05882219 -0.05865755 -0.05862362
-0.05857509 -0.05777378 -0.05773669 -0.05768768
-0.05760215 -0.05746837 -0.05741262 -0.05738233
-0.05737409 -0.05733635 -0.05729334 -0.05720828
-0.05718977 -0.03656885 -0.02563435 -0.02560182
-0.02552433 -0.02480711 -0.02477446 -0.02476372
-0.02473719 -0.02467436 -0.02419932 -0.02409940
-0.02407538 -0.02185477 -0.01898652 -0.01894303
-0.01885641 -0.01827466 -0.01825667 -0.01822664
-0.01811647 -0.01802431 -0.01798767 -0.01798304
-0.01793559 -0.01768345 -0.01704243 -0.01699608
-0.01698286 -0.01696890 -0.01696635 -0.01691643
-0.01685120 -0.01678995 -0.01678159 -0.01671139
-0.01668225 0.00952577 0.01475711 0.01481425
0.01519616 0.01522378 0.01530000 0.01550532
0.01558203 0.01561926 0.01599352 0.01602564
0.01605923 0.01648175 0.01653025 0.01655962
0.01672815 0.01676943 0.01683865 0.01691530
0.01692437 0.01701522 0.01705320 0.01710477
0.01711455 0.02699537 0.02790761 0.02836689
0.02838254 0.02844118 0.02874532 0.02875073
0.02880829 0.03834246 0.03876723 0.03879221
0.03905852 0.03909702 0.03912169 0.06252661
0.06256180 0.06262183 0.06265897 0.06266671
0.06267846 0.06272817 0.06279498 0.06305259
0.06338719 0.06347003 0.06353924 0.08379899
0.08483431 0.08490227 0.08494749 0.08533929
0.08534640 0.08537491 0.08622218 0.08627003
0.08675338 0.08677970 0.08683418 0.08792423
0.08794596 0.08800073 0.08905367 0.08915723
0.08921889 0.08937881 0.09040553 0.09086856
0.09092991 0.09107507 0.09111003 0.09115064
0.09117798 0.09121996 0.09123368 0.09129054
0.09129687 0.09132793 0.09136071 0.09138642
0.09141740 0.09143337 0.09147041 0.09209784
0.09233250 0.09240003 0.09258960 0.09270016
0.09275476 0.09316185 0.09317808 0.09325964
0.09361985 0.09369042 0.09373525 0.09377452
0.09386635 0.09388803 0.09393959 0.09396665
0.09401787 0.09403794 0.09409799 0.09438440
0.09493352 0.09495311 0.09502354 0.11835260
0.11839108 0.11841359 0.11847859 0.11852166
0.11854055 0.11912610 0.11917403 0.11986164
0.12020220 0.12025015 0.12030594 0.12070617
0.12077632 0.12085783 0.12124312 0.12130755
0.12135096 0.12195697 0.12198331 0.12206534
0.12219222 0.12220424 0.12222382 0.12244820
0.12249575 0.12258212 0.12270389 0.12272160
0.12277578 0.13210137 0.13222475 0.13237779
0.13354844 0.13360541 0.13365844 0.13408543
0.13450622 0.13468137 0.13471231 0.13489546
0.13494297 0.13505473 0.13508007 0.13516896
0.13556647 0.13557962 0.13563955 0.13564357
0.13572095 0.13576805 0.13606476 0.13606770
0.13612237 0.13736588 0.13739298 0.13748826
0.13769808 0.13877038 0.13881680 0.13889323
0.13894312 0.13906311 0.13908021 0.13910735
0.13920366 0.13931997 0.13933364 0.13935062
0.13946045 0.13946986 0.13956233 0.13961367
0.14140392 0.14148201 0.14201098 0.14206513
0.14208637 0.14468531 0.14483638 0.14486127
0.14496688 0.14556836 0.14565152 0.14568358
0.14574801 0.14577455 0.14618618 0.14622682
0.14632805 0.14646441 0.14743657 0.14748052
0.14872516 0.14878351 0.14880536 0.15524102
0.15531608 0.15675575 0.15704249 0.15710485
0.15716127 0.15717799 0.15723493 0.15726711
0.15764299 0.15769472 0.15773592 0.15781083
0.15782576 0.15786427 0.15808750 0.15815925
0.15822763 0.15892081 0.15893614 0.15898348
0.16020605 0.16022927 0.16026940 0.17879711
0.17880530 0.17886392 0.17887643 0.17892406
0.17894917 0.17993223 0.17996187 0.18002530
0.18042941 0.18049782 0.18052160 0.18459916
0.18464284 0.18505069 0.18515391 0.18523578
0.18532576 0.18536915 0.18612158 0.18620664
0.18628066 0.18639208 0.18643953 0.18651232
0.18896030 0.18899202 0.18903689 0.20079245
0.20088041 0.20095088 0.20197509 0.20203772
0.20227815 0.20242316 0.20247907 0.20255482
0.20365589 0.20372013 0.20373282 0.22340104
0.22340758 0.22341413
Fermi Energy [eV] : 6.079408
Lowest eigenvalues of the unoccupied subspace spin 1
---------------------------------------------
0.25221568 0.25223941 0.25229072 0.25288311
0.25293472 0.25307994 0.25339813 0.25343248
0.25345589 0.25445068
Lowest eigenvalues of the unoccupied subspace spin 2
---------------------------------------------
0.24351345 0.25249509 0.25252400 0.25257282
0.25307752 0.25312880 0.25328034 0.25358133
0.25362114 0.25364690
Calculation of EPR hyperfine coupling tensors
-------------------------------------------------------------------------------
1 Bi 209 6.9630287603 [Mhz/T] Sca-Rel A_iso [Mhz] 5737.5778921548
Non-Rel A_iso [Mhz] 29152.3355607921
0.0119233042 0.2294893809 -0.0944289232
A_ani [Mhz] 0.2294893809 -0.0117445863 0.0328920967
-0.0944289232 0.0328920967 -0.0001787178
2 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2896258738
Non-Rel A_iso [Mhz] 0.2969025204
0.0102216406 0.0094293366 -0.0007797044
A_ani [Mhz] 0.0094293366 0.0102510932 -0.0020431398
-0.0007797044 -0.0020431398 -0.0204727337
3 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.9230457744
Non-Rel A_iso [Mhz] -0.9468949233
-0.0004154688 -0.0059017211 -0.0055267672
A_ani [Mhz] -0.0059017211 -0.0002961017 -0.0053747372
-0.0055267672 -0.0053747372 0.0007115705
4 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2999138751
Non-Rel A_iso [Mhz] 0.3076524358
-0.0508951945 0.0195189876 -0.0197501236
A_ani [Mhz] 0.0195189876 0.0255513457 0.0170802913
-0.0197501236 0.0170802913 0.0253438488
5 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2952036644
Non-Rel A_iso [Mhz] 0.3028213812
0.0255939126 0.0188358998 0.0169706864
A_ani [Mhz] 0.0188358998 -0.0508516974 -0.0197792574
0.0169706864 -0.0197792574 0.0252577848
6 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2940300923
Non-Rel A_iso [Mhz] 0.3014237881
0.0110578848 -0.0004017796 -0.0097056410
A_ani [Mhz] -0.0004017796 -0.0221771210 0.0008804130
-0.0097056410 0.0008804130 0.0111192361
7 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2953467194
Non-Rel A_iso [Mhz] 0.3027750288
-0.0227157525 0.0010709344 -0.0006582793
A_ani [Mhz] 0.0010709344 0.0113758175 -0.0097220074
-0.0006582793 -0.0097220074 0.0113399350
8 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.7618951201
Non-Rel A_iso [Mhz] -2.8330013156
-0.0018962076 -0.0156091289 0.0168620545
A_ani [Mhz] -0.0156091289 0.0023391417 0.0139330576
0.0168620545 0.0139330576 -0.0004429341
9 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.5008011304
Non-Rel A_iso [Mhz] -1.5391503223
-0.0341083706 -0.1225036014 -0.0374068441
A_ani [Mhz] -0.1225036014 -0.0313161654 -0.0369581775
-0.0374068441 -0.0369581775 0.0654245360
10 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2887514426
Non-Rel A_iso [Mhz] 0.2960012925
0.0099135242 -0.0092108328 0.0000683289
A_ani [Mhz] -0.0092108328 0.0101049421 -0.0002941866
0.0000683289 -0.0002941866 -0.0200184663
11 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4691734730
Non-Rel A_iso [Mhz] 0.4828493426
0.2274445643 -0.0043413650 -0.0974141127
A_ani [Mhz] -0.0043413650 0.2271889206 -0.0978832231
-0.0974141127 -0.0978832231 -0.4546334849
12 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.5635526495
Non-Rel A_iso [Mhz] -1.6035258472
-0.0319731016 -0.0322997502 -0.1210049978
A_ani [Mhz] -0.0322997502 0.0663289795 -0.0322221107
-0.1210049978 -0.0322221107 -0.0343558779
13 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.5538689074
Non-Rel A_iso [Mhz] -1.5935804781
0.0650455953 -0.0385613949 -0.0381019913
A_ani [Mhz] -0.0385613949 -0.0360060946 -0.1221547055
-0.0381019913 -0.1221547055 -0.0290395007
14 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3532581667
Non-Rel A_iso [Mhz] -0.3627447724
0.0274577646 -0.0533245436 0.0113536509
A_ani [Mhz] -0.0533245436 0.0128206571 0.0596091543
0.0113536509 0.0596091543 -0.0402784217
15 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4178447982
Non-Rel A_iso [Mhz] -0.4290011710
0.0146876276 -0.0546291179 0.0591170039
A_ani [Mhz] -0.0546291179 0.0266381077 0.0118700699
0.0591170039 0.0118700699 -0.0413257353
16 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3590306645
Non-Rel A_iso [Mhz] -4.4710522994
0.0012666298 -0.1025340402 -0.1031254795
A_ani [Mhz] -0.1025340402 -0.0000097972 -0.1039260438
-0.1031254795 -0.1039260438 -0.0012568326
17 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.7187521558
Non-Rel A_iso [Mhz] -3.8134387438
0.2299539417 0.0952749000 0.0568752751
A_ani [Mhz] 0.0952749000 0.2315015283 0.0455496372
0.0568752751 0.0455496372 -0.4614554699
18 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -9.5546606021
Non-Rel A_iso [Mhz] -9.8010609207
0.0672101250 -0.0007554104 0.0000618608
A_ani [Mhz] -0.0007554104 0.0671347672 -0.0007642402
0.0000618608 -0.0007642402 -0.1343448923
19 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2879893026
Non-Rel A_iso [Mhz] 0.2954265133
0.0254991354 -0.0171025771 -0.0203303741
A_ani [Mhz] -0.0171025771 0.0266506928 -0.0174492067
-0.0203303741 -0.0174492067 -0.0521498282
20 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5462538416
Non-Rel A_iso [Mhz] 0.5613336291
0.0570229629 0.0175767565 -0.2582445575
A_ani [Mhz] 0.0175767565 0.1622793434 0.0489933824
-0.2582445575 0.0489933824 -0.2193023063
21 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5250117709
Non-Rel A_iso [Mhz] 0.5395537060
0.1621896016 0.0166513194 0.0470755660
A_ani [Mhz] 0.0166513194 0.0549683113 -0.2585024556
0.0470755660 -0.2585024556 -0.2171579129
22 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4294880819
Non-Rel A_iso [Mhz] -0.4409497221
0.0239981821 0.0532471322 0.0121452880
A_ani [Mhz] 0.0532471322 0.0144978135 -0.0547313642
0.0121452880 -0.0547313642 -0.0384959956
23 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4173040695
Non-Rel A_iso [Mhz] -0.4284397176
0.0122001564 0.0548861105 -0.0582764089
A_ani [Mhz] 0.0548861105 0.0268475684 0.0131172958
-0.0582764089 0.0131172958 -0.0390477247
24 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.2915620244
Non-Rel A_iso [Mhz] -15.6832085615
-0.0256611611 -0.3028660496 0.1940815867
A_ani [Mhz] -0.3028660496 -0.0131866049 0.1883658183
0.1940815867 0.1883658183 0.0388477660
25 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.5985885112
Non-Rel A_iso [Mhz] -5.7424275482
-0.0015577801 -0.0783341796 0.0771168271
A_ani [Mhz] -0.0783341796 -0.0004325355 0.0782019040
0.0771168271 0.0782019040 0.0019903156
26 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3774040701
Non-Rel A_iso [Mhz] -0.3875266755
0.0250325627 -0.0103634338 -0.0527548669
A_ani [Mhz] -0.0103634338 -0.0357118230 -0.0557040145
-0.0527548669 -0.0557040145 0.0106792603
27 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4814441731
Non-Rel A_iso [Mhz] 0.4954270832
0.2271909234 -0.0961196301 -0.0032014271
A_ani [Mhz] -0.0961196301 -0.4545598813 -0.0947758720
-0.0032014271 -0.0947758720 0.2273689579
28 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5585288093
Non-Rel A_iso [Mhz] 0.5739441971
0.0599348437 0.2594275794 -0.0172347830
A_ani [Mhz] 0.2594275794 -0.2246808800 0.0500216772
-0.0172347830 0.0500216772 0.1647460363
29 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4849431385
Non-Rel A_iso [Mhz] 0.4990261169
0.2270735033 0.0975024322 0.0037833174
A_ani [Mhz] 0.0975024322 -0.4521191248 -0.1048231478
0.0037833174 -0.1048231478 0.2250456215
30 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -9.6285692279
Non-Rel A_iso [Mhz] -9.8768696448
0.0675317142 -0.0001542192 0.0006611148
A_ani [Mhz] -0.0001542192 -0.1350525890 -0.0000887344
0.0006611148 -0.0000887344 0.0675208749
31 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3941581336
Non-Rel A_iso [Mhz] -0.4046963751
0.0097214741 0.0594792615 -0.0511467247
A_ani [Mhz] 0.0594792615 -0.0373447002 0.0090059056
-0.0511467247 0.0090059056 0.0276232261
32 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.4824034887
Non-Rel A_iso [Mhz] -15.8789227617
-0.0155486793 -0.1948094630 0.3066155490
A_ani [Mhz] -0.1948094630 0.0376020888 0.1955296105
0.3066155490 0.1955296105 -0.0220534095
33 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5217784267
Non-Rel A_iso [Mhz] 0.5362445806
0.0565160927 -0.2603102294 0.0134360489
A_ani [Mhz] -0.2603102294 -0.2208657325 0.0412597259
0.0134360489 0.0412597259 0.1643496398
34 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4141585859
Non-Rel A_iso [Mhz] -0.4252154476
0.0264431681 0.0121765139 -0.0539003294
A_ani [Mhz] 0.0121765139 -0.0387371734 0.0586400622
-0.0539003294 0.0586400622 0.0122940053
35 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4158239100
Non-Rel A_iso [Mhz] -1.4508276296
0.1799959316 -0.0585093013 -0.0585096098
A_ani [Mhz] -0.0585093013 -0.0872245295 -0.3781142675
-0.0585096098 -0.3781142675 -0.0927714021
36 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.9667298900
Non-Rel A_iso [Mhz] -4.0678171335
0.2298167096 0.0500723115 0.0995277413
A_ani [Mhz] 0.0500723115 -0.4592868271 0.0376785370
0.0995277413 0.0376785370 0.2294701175
37 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5276594409
Non-Rel A_iso [Mhz] 0.5422393482
0.1597356248 0.0460017250 0.0157005441
A_ani [Mhz] 0.0460017250 -0.2200469024 -0.2513273155
0.0157005441 -0.2513273155 0.0603112776
38 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7610886174
Non-Rel A_iso [Mhz] 0.7801564430
-0.0082135075 -0.0179355858 0.0005826658
A_ani [Mhz] -0.0179355858 0.0510911768 -0.0025517635
0.0005826658 -0.0025517635 -0.0428776694
39 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.0319443255
Non-Rel A_iso [Mhz] -6.1878341171
0.0908115753 -0.0533399819 -0.0516399702
A_ani [Mhz] -0.0533399819 -0.0427415871 -0.0614318781
-0.0516399702 -0.0614318781 -0.0480699882
40 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.1311325281
Non-Rel A_iso [Mhz] -15.5186036761
-0.0195854615 0.1984554988 -0.3068302268
A_ani [Mhz] 0.1984554988 0.0372425971 0.1972555210
-0.3068302268 0.1972555210 -0.0176571356
41 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.5085439604
Non-Rel A_iso [Mhz] -0.5186358157
-0.1280081364 -0.5840505891 0.5854643832
A_ani [Mhz] -0.5840505891 0.0649607352 0.5510829988
0.5854643832 0.5510829988 0.0630474012
42 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7546084758
Non-Rel A_iso [Mhz] 0.7734949419
-0.0099820276 0.0001280744 -0.0176318290
A_ani [Mhz] 0.0001280744 -0.0403200593 -0.0002258303
-0.0176318290 -0.0002258303 0.0503020869
43 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5392949989
Non-Rel A_iso [Mhz] 0.5542106010
0.1643933296 -0.0434318873 -0.0136197342
A_ani [Mhz] -0.0434318873 -0.2247828169 -0.2575684881
-0.0136197342 -0.2575684881 0.0603894873
44 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3551891779
Non-Rel A_iso [Mhz] -0.3613638546
-0.1482194972 0.5844505984 -0.5775281024
A_ani [Mhz] 0.5844505984 0.0685744250 0.5371526809
-0.5775281024 0.5371526809 0.0796450721
45 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4402152125
Non-Rel A_iso [Mhz] -1.4758211120
0.1826012965 0.0577575792 0.0585167529
A_ani [Mhz] 0.0577575792 -0.0855589954 -0.3815809084
0.0585167529 -0.3815809084 -0.0970423011
46 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7613204223
Non-Rel A_iso [Mhz] 0.7803792303
-0.0098446395 0.0175879382 0.0001680266
A_ani [Mhz] 0.0175879382 0.0500466692 0.0009193512
0.0001680266 0.0009193512 -0.0402020297
47 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.4340283467
Non-Rel A_iso [Mhz] -5.5738522206
0.2105596538 0.1188758877 -0.1186281056
A_ani [Mhz] 0.1188758877 -0.1100826397 0.2043411036
-0.1186281056 0.2043411036 -0.1004770141
48 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -18.4528691865
Non-Rel A_iso [Mhz] -18.9283879970
-0.0644467952 0.0005737979 -0.0017026954
A_ani [Mhz] 0.0005737979 0.0320769641 -0.1404336302
-0.0017026954 -0.1404336302 0.0323698311
49 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.7367420531
Non-Rel A_iso [Mhz] -3.8319278756
0.2260155059 -0.0601832589 -0.0951147734
A_ani [Mhz] -0.0601832589 -0.4547444936 0.0446886055
-0.0951147734 0.0446886055 0.2287289877
50 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3388306360
Non-Rel A_iso [Mhz] -0.3479591891
0.0254283852 -0.0099639101 0.0520188821
A_ani [Mhz] -0.0099639101 -0.0353257293 0.0569538437
0.0520188821 0.0569538437 0.0098973441
51 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2969044472
Non-Rel A_iso [Mhz] 0.3045527186
0.0245918661 -0.0174505827 -0.0159393158
A_ani [Mhz] -0.0174505827 -0.0492962859 -0.0164854437
-0.0159393158 -0.0164854437 0.0247044198
52 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4907538351
Non-Rel A_iso [Mhz] -1.5288538604
-0.0364759242 0.1202897506 0.0333051294
A_ani [Mhz] 0.1202897506 -0.0290700556 -0.0322959737
0.0333051294 -0.0322959737 0.0655459798
53 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.9048184197
Non-Rel A_iso [Mhz] -0.9281992484
-0.0000196494 0.0058292083 0.0053160964
A_ani [Mhz] 0.0058292083 -0.0001599590 -0.0055168316
0.0053160964 -0.0055168316 0.0001796084
54 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2900129214
Non-Rel A_iso [Mhz] 0.2973086906
0.0112744277 -0.0002620828 0.0094943536
A_ani [Mhz] -0.0002620828 -0.0227764521 0.0012276312
0.0094943536 0.0012276312 0.0115020244
55 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3519502104
Non-Rel A_iso [Mhz] -0.3614196652
0.0120939585 -0.0554145767 0.0507619487
A_ani [Mhz] -0.0554145767 -0.0372425799 0.0084783124
0.0507619487 0.0084783124 0.0251486214
56 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3927570436
Non-Rel A_iso [Mhz] -4.5056496297
0.0018319696 0.1026163007 0.1021495262
A_ani [Mhz] 0.1026163007 -0.0005406033 -0.1040057415
0.1021495262 -0.1040057415 -0.0012913662
57 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.3004886825
Non-Rel A_iso [Mhz] 0.3082436076
-0.0518707693 -0.0189550696 0.0190172474
A_ani [Mhz] -0.0189550696 0.0259384362 0.0165715351
0.0190172474 0.0165715351 0.0259323331
58 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4022545794
Non-Rel A_iso [Mhz] -0.4129943370
0.0269565990 0.0116109459 0.0533335522
A_ani [Mhz] 0.0116109459 -0.0377028187 -0.0590970434
0.0533335522 -0.0590970434 0.0107462197
59 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5279806985
Non-Rel A_iso [Mhz] 0.5425932285
0.1628083728 -0.0170929553 -0.0475199202
A_ani [Mhz] -0.0170929553 0.0589293381 -0.2573816306
-0.0475199202 -0.2573816306 -0.2217377109
60 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.6200512048
Non-Rel A_iso [Mhz] -5.7644388852
-0.0034060497 0.0790154382 -0.0807830653
A_ani [Mhz] 0.0790154382 0.0038289458 0.0765870273
-0.0807830653 0.0765870273 -0.0004228961
61 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2962705113
Non-Rel A_iso [Mhz] 0.3039160061
0.0248686693 0.0175219468 0.0207892791
A_ani [Mhz] 0.0175219468 0.0254673438 -0.0192614772
0.0207892791 -0.0192614772 -0.0503360130
62 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4208412651
Non-Rel A_iso [Mhz] -0.4320628276
0.0268336645 -0.0533058038 -0.0114020719
A_ani [Mhz] -0.0533058038 0.0132808284 -0.0591888883
-0.0114020719 -0.0591888883 -0.0401144930
63 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.5100076047
Non-Rel A_iso [Mhz] -5.6517716842
0.2141354412 -0.1217945262 0.1214058006
A_ani [Mhz] -0.1217945262 -0.1044886826 0.2080790056
0.1214058006 0.2080790056 -0.1096467586
64 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.7395970028
Non-Rel A_iso [Mhz] -2.8101237331
-0.0004461199 0.0156524425 -0.0167275676
A_ani [Mhz] 0.0156524425 0.0004124859 0.0153868284
-0.0167275676 0.0153868284 0.0000336339
65 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5243087663
Non-Rel A_iso [Mhz] 0.5388732485
0.0634205727 -0.0177047455 0.2639262281
A_ani [Mhz] -0.0177047455 0.1688280397 0.0477535814
0.2639262281 0.0477535814 -0.2322486125
66 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7756120460
Non-Rel A_iso [Mhz] 0.7950454389
-0.0087159500 0.0012786690 0.0175448938
A_ani [Mhz] 0.0012786690 -0.0404226968 -0.0006857251
0.0175448938 -0.0006857251 0.0491386468
67 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4765544471
Non-Rel A_iso [Mhz] -1.5142690337
0.0661747906 0.0373476442 0.0378697457
A_ani [Mhz] 0.0373476442 -0.0301162737 -0.1238871553
0.0378697457 -0.1238871553 -0.0360585169
68 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.8532474442
Non-Rel A_iso [Mhz] -3.9513837025
0.2345274089 -0.0995271667 -0.0480476493
A_ani [Mhz] -0.0995271667 0.2354871790 0.0425839395
-0.0480476493 0.0425839395 -0.4700145880
69 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4891325824
Non-Rel A_iso [Mhz] 0.5033544481
0.2317132971 0.0031609815 0.0969918115
A_ani [Mhz] 0.0031609815 0.2302018214 -0.1014241668
0.0969918115 -0.1014241668 -0.4619151186
70 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4016682060
Non-Rel A_iso [Mhz] -0.4124044929
0.0269139684 0.0522479765 -0.0102891854
A_ani [Mhz] 0.0522479765 0.0100303053 0.0570151755
-0.0102891854 0.0570151755 -0.0369442738
71 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.1417336696
Non-Rel A_iso [Mhz] -6.3004549304
0.0922271192 0.0530977492 0.0537387353
A_ani [Mhz] 0.0530977492 -0.0483813244 -0.0597234960
0.0537387353 -0.0597234960 -0.0438457948
72 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.4801978716
Non-Rel A_iso [Mhz] -15.8766647096
-0.0255474721 0.3078421179 -0.1972578357
A_ani [Mhz] 0.3078421179 -0.0144846269 0.1909058805
-0.1972578357 0.1909058805 0.0400320990
73 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.5471999619
Non-Rel A_iso [Mhz] -1.5867328308
-0.0340471193 0.0348984134 0.1246083529
A_ani [Mhz] 0.0348984134 0.0673951356 -0.0348162098
0.1246083529 -0.0348162098 -0.0333480163
74 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3686802533
Non-Rel A_iso [Mhz] -0.3785695957
-0.0392019973 -0.0130821082 -0.0590208886
A_ani [Mhz] -0.0130821082 0.0262723067 -0.0553807569
-0.0590208886 -0.0553807569 0.0129296906
75 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4825170418
Non-Rel A_iso [Mhz] 0.4965726111
-0.4620845172 -0.1074265262 -0.0974390737
A_ani [Mhz] -0.1074265262 0.2296881011 -0.0048381662
-0.0974390737 -0.0048381662 0.2323964161
76 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4956480347
Non-Rel A_iso [Mhz] 0.5100035582
-0.4542900807 0.0979706085 -0.0954045080
A_ani [Mhz] 0.0979706085 0.2268759925 0.0014262989
-0.0954045080 0.0014262989 0.2274140882
77 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5302257868
Non-Rel A_iso [Mhz] 0.5449211942
-0.2224716596 0.2637817583 0.0515717860
A_ani [Mhz] 0.2637817583 0.0567409998 -0.0199496526
0.0515717860 -0.0199496526 0.1657306599
78 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3868434852
Non-Rel A_iso [Mhz] -0.3971968667
-0.0400010078 0.0599197039 0.0113965715
A_ani [Mhz] 0.0599197039 0.0127644395 -0.0539931217
0.0113965715 -0.0539931217 0.0272365682
79 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -9.6494537865
Non-Rel A_iso [Mhz] -9.8982954785
-0.1353446156 -0.0007094730 -0.0004758725
A_ani [Mhz] -0.0007094730 0.0679915174 0.0000717565
-0.0004758725 0.0000717565 0.0673530982
80 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.6659892745
Non-Rel A_iso [Mhz] -16.0671817459
0.0453238490 -0.1968896994 0.1978179114
A_ani [Mhz] -0.1968896994 -0.0226075120 0.3171679415
0.1978179114 0.3171679415 -0.0227163370
81 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5289654168
Non-Rel A_iso [Mhz] 0.5436281591
-0.2224616756 -0.2616339449 0.0409961669
A_ani [Mhz] -0.2616339449 0.0567397294 0.0126103397
0.0409961669 0.0126103397 0.1657219461
82 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4235419850
Non-Rel A_iso [Mhz] -0.4348359888
-0.0420568173 0.0129248594 0.0593839987
A_ani [Mhz] 0.0129248594 0.0274833494 -0.0545575480
0.0593839987 -0.0545575480 0.0145734679
83 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.3963539379
Non-Rel A_iso [Mhz] -1.4308613136
-0.0913734525 -0.0672833889 -0.3769721681
A_ani [Mhz] -0.0672833889 0.1787665963 -0.0665919736
-0.3769721681 -0.0665919736 -0.0873931439
84 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5171467305
Non-Rel A_iso [Mhz] 0.5315293524
-0.2291981594 0.0512216112 -0.2645976346
A_ani [Mhz] 0.0512216112 0.1685034331 0.0196258375
-0.2645976346 0.0196258375 0.0606947263
85 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.6531309617
Non-Rel A_iso [Mhz] -3.7461015181
-0.4721943163 0.0478552031 0.0541969599
A_ani [Mhz] 0.0478552031 0.2369877769 0.0961928478
0.0541969599 0.0961928478 0.2352065394
86 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.0808320474
Non-Rel A_iso [Mhz] -6.2379663328
-0.0491647726 -0.0520160546 -0.0649300407
A_ani [Mhz] -0.0520160546 0.0920080882 -0.0527556449
-0.0649300407 -0.0527556449 -0.0428433156
87 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7712406565
Non-Rel A_iso [Mhz] 0.7905526737
0.0496005070 -0.0174999819 -0.0043232618
A_ani [Mhz] -0.0174999819 -0.0093837240 0.0009318031
-0.0043232618 0.0009318031 -0.0402167830
88 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.4550612591
Non-Rel A_iso [Mhz] -15.8508885496
0.0350682958 0.1945695702 0.1973723604
A_ani [Mhz] 0.1945695702 -0.0171224493 -0.3044961498
0.1973723604 -0.3044961498 -0.0179458465
89 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4980892724
Non-Rel A_iso [Mhz] -0.5079201642
0.0770004690 -0.5846253035 0.5462663285
A_ani [Mhz] -0.5846253035 -0.1410932736 0.5920734901
0.5462663285 0.5920734901 0.0640928046
90 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7692720720
Non-Rel A_iso [Mhz] 0.7885215449
-0.0378453282 0.0018101480 0.0018513605
A_ani [Mhz] 0.0018101480 -0.0106833374 -0.0176609325
0.0018513605 -0.0176609325 0.0485286656
91 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5382850371
Non-Rel A_iso [Mhz] 0.5531994352
-0.2241829279 -0.0506256682 -0.2654699961
A_ani [Mhz] -0.0506256682 0.1673183745 -0.0190600884
-0.2654699961 -0.0190600884 0.0568645534
92 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.3402513630
Non-Rel A_iso [Mhz] -1.3732871999
-0.1000244710 0.0615086214 -0.3804941875
A_ani [Mhz] 0.0615086214 0.1815490488 0.0608080333
-0.3804941875 0.0608080333 -0.0815245777
93 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.5097473997
Non-Rel A_iso [Mhz] -0.5198641770
0.0692396815 0.5879541834 0.5537116600
A_ani [Mhz] 0.5879541834 -0.1330672296 -0.5889743185
0.5537116600 -0.5889743185 0.0638275481
94 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.5963410424
Non-Rel A_iso [Mhz] -5.7403122899
-0.1125465514 0.1242395428 0.2099878597
A_ani [Mhz] 0.1242395428 0.2154251064 -0.1240084036
0.2099878597 -0.1240084036 -0.1028785550
95 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7835741196
Non-Rel A_iso [Mhz] 0.8031840253
0.0460207968 0.0166924428 -0.0010951591
A_ani [Mhz] 0.0166924428 -0.0114103762 0.0016355119
-0.0010951591 0.0016355119 -0.0346104205
96 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -18.8039366922
Non-Rel A_iso [Mhz] -19.2884761904
0.0327561556 -0.0016289903 -0.1404324189
A_ani [Mhz] -0.0016289903 -0.0662880397 0.0009119217
-0.1404324189 0.0009119217 0.0335318841
97 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.8873381011
Non-Rel A_iso [Mhz] -3.9864057941
-0.4554736449 -0.0527234088 0.0466664757
A_ani [Mhz] -0.0527234088 0.2280797833 -0.0984187757
0.0466664757 -0.0984187757 0.2273938616
98 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.6092110749
Non-Rel A_iso [Mhz] -5.7535187452
-0.1129989761 -0.2073887637 -0.1273930447
A_ani [Mhz] -0.2073887637 -0.0991439382 -0.1271318360
-0.1273930447 -0.1271318360 0.2121429143
99 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.3718539826
Non-Rel A_iso [Mhz] -1.4057019808
-0.0959313728 -0.3817098762 -0.0592973052
A_ani [Mhz] -0.3817098762 -0.0865821288 -0.0597182731
-0.0592973052 -0.0597182731 0.1825135016
100 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.3744142163
Non-Rel A_iso [Mhz] -1.4083541552
-0.0896073972 0.3757252758 -0.0629193549
A_ani [Mhz] 0.3757252758 -0.0882769147 0.0627585089
-0.0629193549 0.0627585089 0.1778843119
101 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4476832411
Non-Rel A_iso [Mhz] -1.4835147943
-0.0946693588 0.3760595789 0.0580544585
A_ani [Mhz] 0.3760595789 -0.0847719522 -0.0579077124
0.0580544585 -0.0579077124 0.1794413109
102 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7634923726
Non-Rel A_iso [Mhz] 0.7826129198
-0.0410821347 -0.0020219068 -0.0008243535
A_ani [Mhz] -0.0020219068 0.0499946479 -0.0177877810
-0.0008243535 -0.0177877810 -0.0089125132
103 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7724917984
Non-Rel A_iso [Mhz] 0.7918274293
0.0477969760 0.0001189682 -0.0169932311
A_ani [Mhz] 0.0001189682 -0.0370742720 0.0011859305
-0.0169932311 0.0011859305 -0.0107227040
104 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -18.4921369485
Non-Rel A_iso [Mhz] -18.9686539396
0.0315711354 0.1383587546 0.0011591794
A_ani [Mhz] 0.1383587546 0.0334669743 -0.0019250273
0.0011591794 -0.0019250273 -0.0650381097
105 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4116086300
Non-Rel A_iso [Mhz] -1.4464732576
-0.0889782090 -0.3820345013 0.0577788008
A_ani [Mhz] -0.3820345013 -0.0942002452 0.0576218527
0.0577788008 0.0576218527 0.1831784542
106 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.2006753956
Non-Rel A_iso [Mhz] -6.3609011893
-0.0496579279 -0.0621950843 -0.0523779890
A_ani [Mhz] -0.0621950843 -0.0432808574 -0.0546292396
-0.0523779890 -0.0546292396 0.0929387852
107 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.3770093392
Non-Rel A_iso [Mhz] -6.4823006879
-0.0938217191 -7.1838346856 -7.1872993995
A_ani [Mhz] -7.1838346856 0.0529559175 -7.1143349160
-7.1872993995 -7.1143349160 0.0408658016
108 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3660765514
Non-Rel A_iso [Mhz] -0.3725697858
0.0671818721 0.5427304513 -0.5719509801
A_ani [Mhz] 0.5427304513 0.0599935903 0.5756964340
-0.5719509801 0.5756964340 -0.1271754623
109 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4687618216
Non-Rel A_iso [Mhz] -0.4778521569
0.0455138971 0.5528843735 0.5867531406
A_ani [Mhz] 0.5528843735 0.0723320292 -0.5731079816
0.5867531406 -0.5731079816 -0.1178459263
110 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5727230508
Non-Rel A_iso [Mhz] 0.5834866959
-0.1296065493 -0.2775328824 0.0400189425
A_ani [Mhz] -0.2775328824 0.2582197696 -0.2772319482
0.0400189425 -0.2772319482 -0.1286132203
111 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5852084212
Non-Rel A_iso [Mhz] 0.5962921716
0.2539262001 -0.2742900527 -0.2724882329
A_ani [Mhz] -0.2742900527 -0.1247683862 0.0430959879
-0.2724882329 0.0430959879 -0.1291578140
112 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -18.4548568608
Non-Rel A_iso [Mhz] -18.9304221366
0.0318001150 -0.1394301935 0.0003535346
A_ani [Mhz] -0.1394301935 0.0325008885 0.0029578815
0.0003535346 0.0029578815 -0.0643010036
113 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.3063566136
Non-Rel A_iso [Mhz] -6.4101737648
0.0489274466 -7.0638011190 7.1502288203
A_ani [Mhz] -7.0638011190 0.0640257599 7.1399502850
7.1502288203 7.1399502850 -0.1129532065
114 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4886180348
Non-Rel A_iso [Mhz] 0.4972588891
-0.1320827988 0.0375077333 -0.2726310622
A_ani [Mhz] 0.0375077333 -0.1286672088 -0.2746349772
-0.2726310622 -0.2746349772 0.2607500076
115 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4529626432
Non-Rel A_iso [Mhz] -0.4616694520
0.0672272385 -0.5416941338 -0.5862697726
A_ani [Mhz] -0.5416941338 0.0762451307 -0.5797175786
-0.5862697726 -0.5797175786 -0.1434723692
116 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.6058339974
Non-Rel A_iso [Mhz] -6.7156740366
0.0542800312 7.3061893977 -7.3052294217
A_ani [Mhz] 7.3061893977 -0.0304810170 7.3493982452
-7.3052294217 7.3493982452 -0.0237990142
117 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.5012067198
Non-Rel A_iso [Mhz] -6.6089799808
-0.0214498786 7.2511987160 7.2399173269
A_ani [Mhz] 7.2511987160 -0.0048023931 -7.2338420303
7.2399173269 -7.2338420303 0.0262522717
118 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5250824637
Non-Rel A_iso [Mhz] 0.5346271269
-0.1316180404 0.2738161415 -0.0431287116
A_ani [Mhz] 0.2738161415 0.2568573528 -0.2752474941
-0.0431287116 -0.2752474941 -0.1252393124
119 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4772544713
Non-Rel A_iso [Mhz] 0.4855441226
0.2647449452 0.2772297312 -0.2762877933
A_ani [Mhz] 0.2772297312 -0.1316584228 -0.0405432113
-0.2762877933 -0.0405432113 -0.1330865224
120 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.5812872569
Non-Rel A_iso [Mhz] -0.5932797336
0.0692452300 -0.5415542866 0.5876194245
A_ani [Mhz] -0.5415542866 0.0763944171 0.5834491427
0.5876194245 0.5834491427 -0.1456396471
121 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.0848929349
Non-Rel A_iso [Mhz] -6.2421343188
-0.0473315330 0.0627219124 0.0541780815
A_ani [Mhz] 0.0627219124 -0.0440908745 -0.0543270386
0.0541780815 -0.0543270386 0.0914224075
122 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5240654546
Non-Rel A_iso [Mhz] 0.5385994955
-0.2310728129 -0.2568924179 -0.0467655775
A_ani [Mhz] -0.2568924179 0.0657311811 -0.0166398075
-0.0467655775 -0.0166398075 0.1653416319
123 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5376918667
Non-Rel A_iso [Mhz] 0.5525815629
-0.2258078155 0.2609505245 -0.0490537852
A_ani [Mhz] 0.2609505245 0.0596719631 0.0175571917
-0.0490537852 0.0175571917 0.1661358524
124 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4997447770
Non-Rel A_iso [Mhz] 0.5141748314
-0.4479334737 0.0964482009 0.0967186853
A_ani [Mhz] 0.0964482009 0.2240101816 -0.0031092889
0.0967186853 -0.0031092889 0.2239232922
125 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4291782814
Non-Rel A_iso [Mhz] -0.4406191478
-0.0408377714 -0.0587559975 -0.0097589069
A_ani [Mhz] -0.0587559975 0.0136309952 -0.0523855040
-0.0097589069 -0.0523855040 0.0272067763
126 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7831727311
Non-Rel A_iso [Mhz] 0.8027914475
0.0480810725 -0.0001314333 0.0170380371
A_ani [Mhz] -0.0001314333 -0.0389050313 -0.0002233943
0.0170380371 -0.0002233943 -0.0091760412
127 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.4434248266
Non-Rel A_iso [Mhz] -15.8389828535
0.0363585324 -0.1912695789 -0.1894568413
A_ani [Mhz] -0.1912695789 -0.0197039803 -0.3022691768
-0.1894568413 -0.3022691768 -0.0166545521
128 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4660002844
Non-Rel A_iso [Mhz] 0.4796034480
-0.4596900386 -0.1003477561 0.0861506933
A_ani [Mhz] -0.1003477561 0.2278445375 0.0029192212
0.0861506933 0.0029192212 0.2318455010
129 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.7185887259
Non-Rel A_iso [Mhz] -5.8657170926
-0.1112563688 0.2083468595 0.1232665612
A_ani [Mhz] 0.2083468595 -0.1028732748 -0.1228335186
0.1232665612 -0.1228335186 0.2141296437
130 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.6331067220
Non-Rel A_iso [Mhz] -0.6463947070
0.0628169691 -0.5908811918 -0.5538222771
A_ani [Mhz] -0.5908811918 -0.1292967128 -0.5897237508
-0.5538222771 -0.5897237508 0.0664797437
131 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.9484056935
Non-Rel A_iso [Mhz] -4.0490512534
-0.4535087137 0.0433752236 -0.0412326538
A_ani [Mhz] 0.0433752236 0.2270628464 -0.1004789658
-0.0412326538 -0.1004789658 0.2264458673
132 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5511902903
Non-Rel A_iso [Mhz] 0.5663983000
-0.2264106825 0.0478742155 0.2558077688
A_ani [Mhz] 0.0478742155 0.1632639448 -0.0168796415
0.2558077688 -0.0168796415 0.0631467377
133 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.8381219609
Non-Rel A_iso [Mhz] -5.9882898099
-0.1068825224 -0.1230939503 -0.2157576828
A_ani [Mhz] -0.1230939503 0.2211572715 -0.1228898113
-0.2157576828 -0.1228898113 -0.1142747491
134 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6556438589
Non-Rel A_iso [Mhz] 0.6685499531
0.2531305490 -0.2783622578 0.2759178999
A_ani [Mhz] -0.2783622578 -0.1245995757 -0.0424490530
0.2759178999 -0.0424490530 -0.1285309732
135 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.2112645673
Non-Rel A_iso [Mhz] -15.6008120427
0.0442505791 0.1891260399 -0.1950778051
A_ani [Mhz] 0.1891260399 -0.0162639796 0.3109424269
-0.1950778051 0.3109424269 -0.0279865995
136 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4395107921
Non-Rel A_iso [Mhz] -1.4751038455
-0.0920650798 -0.0615050216 0.3797628985
A_ani [Mhz] -0.0615050216 0.1815989816 0.0606158184
0.3797628985 0.0606158184 -0.0895339018
137 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5707072512
Non-Rel A_iso [Mhz] 0.5813797830
-0.1312277046 -0.0426580554 0.2797080363
A_ani [Mhz] -0.0426580554 -0.1290569855 -0.2800292277
0.2797080363 -0.2800292277 0.2602846901
138 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.5773127800
Non-Rel A_iso [Mhz] -3.6683594803
-0.4660312415 -0.0498340457 -0.0537423906
A_ani [Mhz] -0.0498340457 0.2317137687 0.0944417092
-0.0537423906 0.0944417092 0.2343174728
139 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4019947953
Non-Rel A_iso [Mhz] -0.4094106622
0.0601731619 0.5767175176 -0.5386476739
A_ani [Mhz] 0.5767175176 -0.1328335793 0.5689956192
-0.5386476739 0.5689956192 0.0726604174
140 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.3476078196
Non-Rel A_iso [Mhz] -1.3808438638
-0.0967996510 0.0541580830 0.3797346851
A_ani [Mhz] 0.0541580830 0.1817448467 -0.0547934905
0.3797346851 -0.0547934905 -0.0849451956
141 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.2004325083
Non-Rel A_iso [Mhz] -6.3606609464
-0.0486495683 0.0548067345 0.0602850438
A_ani [Mhz] 0.0548067345 0.0918304641 -0.0560828710
0.0602850438 -0.0560828710 -0.0431808958
142 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5322373252
Non-Rel A_iso [Mhz] 0.5419458192
0.2521257209 0.2741969215 0.2764025741
A_ani [Mhz] 0.2741969215 -0.1288893345 0.0491613410
0.2764025741 0.0491613410 -0.1232363864
143 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -18.4060357758
Non-Rel A_iso [Mhz] -18.8803544338
0.0310041258 -0.0015929095 0.1383847773
A_ani [Mhz] -0.0015929095 -0.0622192616 0.0026920658
0.1383847773 0.0026920658 0.0312151359
144 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5336103770
Non-Rel A_iso [Mhz] 0.5483932299
-0.2231664808 -0.0468982817 0.2607502389
A_ani [Mhz] -0.0468982817 0.1648079200 0.0157887783
0.2607502389 0.0157887783 0.0583585608
145 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3651841098
Non-Rel A_iso [Mhz] -0.3749890549
-0.0347251690 -0.0100589479 0.0559754501
A_ani [Mhz] -0.0100589479 0.0253413600 0.0520601941
0.0559754501 0.0520601941 0.0093838090
146 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2942558200
Non-Rel A_iso [Mhz] 0.3018430707
-0.0500222494 -0.0197464207 -0.0158609717
A_ani [Mhz] -0.0197464207 0.0244014083 -0.0165903861
-0.0158609717 -0.0165903861 0.0256208411
147 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.8782317821
Non-Rel A_iso [Mhz] -0.9009285090
0.0002790102 0.0054371445 -0.0054837155
A_ani [Mhz] 0.0054371445 -0.0001675143 0.0056688839
-0.0054837155 0.0056688839 -0.0001114959
148 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4096678136
Non-Rel A_iso [Mhz] -1.4456884518
-0.0319906904 0.1186527767 -0.0342576069
A_ani [Mhz] 0.1186527767 -0.0308016938 0.0343322412
-0.0342576069 0.0343322412 0.0627923842
149 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3497376599
Non-Rel A_iso [Mhz] -0.3591581123
-0.0349866036 -0.0539028529 0.0097488941
A_ani [Mhz] -0.0539028529 0.0113797529 0.0522182250
0.0097488941 0.0522182250 0.0236068507
150 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2921098105
Non-Rel A_iso [Mhz] 0.2994559850
-0.0222069834 -0.0009236450 -0.0000369031
A_ani [Mhz] -0.0009236450 0.0110083406 0.0096420084
-0.0000369031 0.0096420084 0.0111986428
151 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3123249183
Non-Rel A_iso [Mhz] -4.4231628128
-0.0026023977 0.1001165601 -0.1008024308
A_ani [Mhz] 0.1001165601 0.0027017017 0.0983716714
-0.1008024308 0.0983716714 -0.0000993040
152 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2937372901
Non-Rel A_iso [Mhz] 0.3013192915
0.0255481065 -0.0193476818 0.0167780849
A_ani [Mhz] -0.0193476818 -0.0517144694 0.0176850463
0.0167780849 0.0176850463 0.0261663629
153 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4664768071
Non-Rel A_iso [Mhz] -0.4788918258
-0.0416536343 0.0118648893 -0.0571888269
A_ani [Mhz] 0.0118648893 0.0254497643 0.0539251287
-0.0571888269 0.0539251287 0.0162038700
154 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5156436245
Non-Rel A_iso [Mhz] 0.5299576934
0.0666068237 -0.0200569284 -0.2561515060
A_ani [Mhz] -0.0200569284 0.1646147583 -0.0526449029
-0.2561515060 -0.0526449029 -0.2312215820
155 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2961664398
Non-Rel A_iso [Mhz] 0.3038100456
0.0254198924 0.0173444920 -0.0194580118
A_ani [Mhz] 0.0173444920 0.0252738514 0.0203052019
-0.0194580118 0.0203052019 -0.0506937438
156 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.5920583397
Non-Rel A_iso [Mhz] -5.7357244406
0.0023820467 0.0811332652 0.0762829304
A_ani [Mhz] 0.0811332652 -0.0048360053 -0.0807079465
0.0762829304 -0.0807079465 0.0024539586
157 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.6233328996
Non-Rel A_iso [Mhz] -5.7680005335
-0.1075638442 -0.1245242167 0.2109783135
A_ani [Mhz] -0.1245242167 0.2159949606 0.1245262915
0.2109783135 0.1245262915 -0.1084311164
158 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4304363251
Non-Rel A_iso [Mhz] -0.4418952528
0.0133280112 -0.0540777644 -0.0618183073
A_ani [Mhz] -0.0540777644 0.0283470240 -0.0119519211
-0.0618183073 -0.0119519211 -0.0416750352
159 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.7252393497
Non-Rel A_iso [Mhz] -2.7954076491
0.0008692952 0.0138551207 0.0149568666
A_ani [Mhz] 0.0138551207 -0.0002157335 -0.0157724740
0.0149568666 -0.0157724740 -0.0006535617
160 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5244626290
Non-Rel A_iso [Mhz] 0.5390122061
0.1661874909 -0.0195038353 0.0503489972
A_ani [Mhz] -0.0195038353 0.0545148911 0.2654622419
0.0503489972 0.2654622419 -0.2207023819
161 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7664350775
Non-Rel A_iso [Mhz] 0.7856164502
-0.0372211131 0.0010071272 -0.0035318406
A_ani [Mhz] 0.0010071272 -0.0108190200 0.0175652857
-0.0035318406 0.0175652857 0.0480401331
162 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4548429677
Non-Rel A_iso [Mhz] -1.4920041631
-0.0289683451 0.0365980716 -0.1226414995
A_ani [Mhz] 0.0365980716 0.0649509083 0.0372100421
-0.1226414995 0.0372100421 -0.0359825632
163 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5087566572
Non-Rel A_iso [Mhz] 0.5233890607
0.2196338965 0.0009726226 -0.0965955764
A_ani [Mhz] 0.0009726226 0.2218448789 0.0902798831
-0.0965955764 0.0902798831 -0.4414787755
164 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.8931349831
Non-Rel A_iso [Mhz] -3.9923922761
0.2247269645 -0.0994761718 0.0479829501
A_ani [Mhz] -0.0994761718 0.2240605904 -0.0428388198
0.0479829501 -0.0428388198 -0.4487875549
165 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.0048299331
Non-Rel A_iso [Mhz] -6.1600343929
-0.0451438220 0.0517917224 -0.0598061195
A_ani [Mhz] 0.0517917224 0.0896623736 0.0536971090
-0.0598061195 0.0536971090 -0.0445185516
166 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3720078543
Non-Rel A_iso [Mhz] -0.3819718216
0.0079070961 0.0515675270 0.0574226075
A_ani [Mhz] 0.0515675270 0.0264286434 -0.0098379530
0.0574226075 -0.0098379530 -0.0343357394
167 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.4169352920
Non-Rel A_iso [Mhz] -15.8117255989
-0.0166733206 0.3139235240 0.1972328734
A_ani [Mhz] 0.3139235240 -0.0242593706 -0.2013636144
0.1972328734 -0.2013636144 0.0409326912
168 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4105446060
Non-Rel A_iso [Mhz] -1.4465647963
0.0655908699 0.0345251311 -0.0346791349
A_ani [Mhz] 0.0345251311 -0.0298526914 0.1232514643
-0.0346791349 0.1232514643 -0.0357381785
169 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.9330548135
Non-Rel A_iso [Mhz] -6.0864112034
-0.0445990509 0.0600636305 -0.0504121659
A_ani [Mhz] 0.0600636305 -0.0439193467 0.0509656382
-0.0504121659 0.0509656382 0.0885183975
170 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5333386130
Non-Rel A_iso [Mhz] 0.5481160981
0.0589424472 -0.2605859040 -0.0164819737
A_ani [Mhz] -0.2605859040 -0.2244546010 -0.0467219276
-0.0164819737 -0.0467219276 0.1655121539
171 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5052835063
Non-Rel A_iso [Mhz] 0.5198866927
0.2274816127 0.0965698579 -0.0011598169
A_ani [Mhz] 0.0965698579 -0.4551515054 0.0955021148
-0.0011598169 0.0955021148 0.2276698928
172 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5277745583
Non-Rel A_iso [Mhz] 0.5423819041
0.0575148955 0.2574819041 0.0193408348
A_ani [Mhz] 0.2574819041 -0.2197073751 -0.0520662783
0.0193408348 -0.0520662783 0.1621924796
173 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.7686817784
Non-Rel A_iso [Mhz] 0.7879191943
-0.0370681046 0.0005225427 -0.0009014637
A_ani [Mhz] 0.0005225427 0.0478770146 0.0172375516
-0.0009014637 0.0172375516 -0.0108089100
174 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3883949359
Non-Rel A_iso [Mhz] -0.3988060827
0.0123064965 -0.0545623944 -0.0533408032
A_ani [Mhz] -0.0545623944 -0.0363830274 -0.0112711304
-0.0533408032 -0.0112711304 0.0240765309
175 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.5463243897
Non-Rel A_iso [Mhz] -15.9444591396
-0.0161731178 -0.1990558581 -0.3075558039
A_ani [Mhz] -0.1990558581 0.0352845155 -0.2003727344
-0.3075558039 -0.2003727344 -0.0191113977
176 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4780899102
Non-Rel A_iso [Mhz] 0.4919675906
0.2246359204 -0.0954915992 0.0021968289
A_ani [Mhz] -0.0954915992 -0.4502913192 0.0910962962
0.0021968289 0.0910962962 0.2256553988
177 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.6157332438
Non-Rel A_iso [Mhz] -5.7602044135
-0.1045512143 0.2081881832 -0.1226795341
A_ani [Mhz] 0.2081881832 -0.1078457818 0.1233936331
-0.1226795341 0.1233936331 0.2123969961
178 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.5541828814
Non-Rel A_iso [Mhz] -0.5654413311
-0.1277520868 -0.5873351000 -0.5903833626
A_ani [Mhz] -0.5873351000 0.0666592342 -0.5552228048
-0.5903833626 -0.5552228048 0.0610928526
179 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5541831598
Non-Rel A_iso [Mhz] 0.5694868327
0.1654439787 0.0463152866 -0.0162842496
A_ani [Mhz] 0.0463152866 -0.2205996801 0.2626454857
-0.0162842496 0.2626454857 0.0551557014
180 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.7725839664
Non-Rel A_iso [Mhz] -3.8687295261
0.2236735639 0.0514945178 -0.0961867166
A_ani [Mhz] 0.0514945178 -0.4460335553 -0.0517723771
-0.0961867166 -0.0517723771 0.2223599914
181 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4909275894
Non-Rel A_iso [Mhz] 0.4996117074
-0.1262209537 -0.2768564557 -0.0407075518
A_ani [Mhz] -0.2768564557 0.2576893300 0.2746586632
-0.0407075518 0.2746586632 -0.1314683763
182 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.7816648983
Non-Rel A_iso [Mhz] -5.9303728921
0.2207493305 -0.1227283731 -0.1221071565
A_ani [Mhz] -0.1227283731 -0.1069257176 -0.2156191872
-0.1221071565 -0.2156191872 -0.1138236129
183 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.3149960708
Non-Rel A_iso [Mhz] -15.7072265825
-0.0189620701 0.1873820086 0.3095838208
A_ani [Mhz] 0.1873820086 0.0448261415 -0.1909176771
0.3095838208 -0.1909176771 -0.0258640714
184 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4478362868
Non-Rel A_iso [Mhz] -1.4836744159
0.1781979142 -0.0647696293 0.0644765368
A_ani [Mhz] -0.0647696293 -0.0842710340 0.3747812243
0.0644765368 0.3747812243 -0.0939268802
185 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4909698300
Non-Rel A_iso [Mhz] 0.4995842136
-0.1322263676 -0.0434315764 -0.2792669369
A_ani [Mhz] -0.0434315764 -0.1294540092 0.2804713688
-0.2792669369 0.2804713688 0.2616803768
186 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.8774444922
Non-Rel A_iso [Mhz] -3.9762512516
0.2283665046 -0.0480241515 0.0973665344
A_ani [Mhz] -0.0480241515 -0.4571525688 -0.0556124808
0.0973665344 -0.0556124808 0.2287860642
187 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4003229535
Non-Rel A_iso [Mhz] -1.4349102237
0.1802749007 0.0651096077 -0.0647197887
A_ani [Mhz] 0.0651096077 -0.0941267043 0.3796633967
-0.0647197887 0.3796633967 -0.0861481964
188 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.5291723830
Non-Rel A_iso [Mhz] -0.5398062710
-0.1441182792 0.5783111597 0.5915343942
A_ani [Mhz] 0.5783111597 0.0840285755 -0.5415791278
0.5915343942 -0.5415791278 0.0600897037
189 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.3772786985
Non-Rel A_iso [Mhz] 0.3829899445
-0.1343749026 0.2777032252 0.0411500472
A_ani [Mhz] 0.2777032252 0.2647186489 0.2791400551
0.0411500472 0.2791400551 -0.1303437463
190 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.0734750792
Non-Rel A_iso [Mhz] -6.2304321526
0.0911413769 0.0523017224 -0.0530735641
A_ani [Mhz] 0.0523017224 -0.0471753001 0.0607389654
-0.0530735641 0.0607389654 -0.0439660768
191 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -18.5034914305
Non-Rel A_iso [Mhz] -18.9803179300
-0.0642745676 -0.0022470677 -0.0006390290
A_ani [Mhz] -0.0022470677 0.0326699337 0.1388021001
-0.0006390290 0.1388021001 0.0316046339
192 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5362325123
Non-Rel A_iso [Mhz] 0.5510625791
0.1626781478 -0.0519824983 0.0194033217
A_ani [Mhz] -0.0519824983 -0.2156552369 0.2611119584
0.0194033217 0.2611119584 0.0529770891
193 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.5744469139
Non-Rel A_iso [Mhz] -5.7178640594
-0.1073031526 -0.2073795703 0.1234761240
A_ani [Mhz] -0.2073795703 -0.1056090763 0.1243738752
0.1234761240 0.1243738752 0.2129122289
194 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.4552426697
Non-Rel A_iso [Mhz] -1.4924054980
-0.0330882549 -0.1244789150 0.0396626101
A_ani [Mhz] -0.1244789150 -0.0323787422 0.0394921603
0.0396626101 0.0394921603 0.0654669971
195 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2910156719
Non-Rel A_iso [Mhz] 0.2985238753
0.0246398327 0.0196047250 -0.0174571218
A_ani [Mhz] 0.0196047250 -0.0492663645 0.0203868044
-0.0174571218 0.0203868044 0.0246265318
196 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2933214207
Non-Rel A_iso [Mhz] 0.3008867434
-0.0511914055 0.0167077859 0.0179919675
A_ani [Mhz] 0.0167077859 0.0256966987 -0.0162408525
0.0179919675 -0.0162408525 0.0254947068
197 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.4067984795
Non-Rel A_iso [Mhz] -0.4176750967
-0.0365699580 0.0573468728 -0.0090529470
A_ani [Mhz] 0.0573468728 0.0100473178 0.0514972859
-0.0090529470 0.0514972859 0.0265226402
198 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.3670884688
Non-Rel A_iso [Mhz] -0.3769427919
0.0111684931 0.0567160610 0.0534138191
A_ani [Mhz] 0.0567160610 -0.0362432882 -0.0116246811
0.0534138191 -0.0116246811 0.0250747950
199 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -2.7107834984
Non-Rel A_iso [Mhz] -2.7805744738
-0.0010473808 -0.0161221172 -0.0151118269
A_ani [Mhz] -0.0161221172 -0.0000918623 -0.0153088727
-0.0151118269 -0.0153088727 0.0011392431
200 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -0.8761738845
Non-Rel A_iso [Mhz] -0.8988174601
-0.0007310792 -0.0058186511 0.0052781615
A_ani [Mhz] -0.0058186511 -0.0002572339 0.0051662432
0.0052781615 0.0051662432 0.0009883131
201 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -6.1372745592
Non-Rel A_iso [Mhz] -6.2958667688
-0.0439670486 -0.0595352614 0.0525550792
A_ani [Mhz] -0.0595352614 -0.0475809574 0.0515702365
0.0525550792 0.0515702365 0.0915480060
202 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -3.6882406535
Non-Rel A_iso [Mhz] -3.7821889791
0.2248906464 0.0943271253 -0.0474020534
A_ani [Mhz] 0.0943271253 0.2236419233 -0.0464154449
-0.0474020534 -0.0464154449 -0.4485325697
203 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.5363963913
Non-Rel A_iso [Mhz] -1.5756694921
0.0663114390 -0.0315668241 0.0313889021
A_ani [Mhz] -0.0315668241 -0.0344494309 0.1210512648
0.0313889021 0.1210512648 -0.0318620080
204 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -1.5436469364
Non-Rel A_iso [Mhz] -1.5830986093
-0.0303169980 -0.0330626850 0.1226020763
A_ani [Mhz] -0.0330626850 0.0666613206 0.0341178548
0.1226020763 0.0341178548 -0.0363443226
205 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.9704483826
Non-Rel A_iso [Mhz] -6.1247421248
-0.0382230112 -0.0524031839 0.0613828072
A_ani [Mhz] -0.0524031839 0.0896470889 0.0516448662
0.0613828072 0.0516448662 -0.0514240778
206 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.8815391732
Non-Rel A_iso [Mhz] -6.0335289057
0.0906553708 -0.0484713869 0.0487482485
A_ani [Mhz] -0.0484713869 -0.0440655390 0.0647096121
0.0487482485 0.0647096121 -0.0465898317
207 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -4.3214962843
Non-Rel A_iso [Mhz] -4.4325556115
-0.0023300640 -0.1032045674 0.1029452536
A_ani [Mhz] -0.1032045674 0.0008793712 0.1015386908
0.1029452536 0.1015386908 0.0014506928
208 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.4594480540
Non-Rel A_iso [Mhz] 0.4728437016
0.2231195373 -0.0050067691 0.0982824715
A_ani [Mhz] -0.0050067691 0.2240787689 0.0951231780
0.0982824715 0.0951231780 -0.4471983063
209 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.6478719937
Non-Rel A_iso [Mhz] 0.6606171302
-0.1275465616 0.0399084167 0.2733477973
A_ani [Mhz] 0.0399084167 -0.1261387229 0.2731802874
0.2733477973 0.2731802874 0.2536852845
210 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.4995959638
Non-Rel A_iso [Mhz] -5.6408879195
0.0024668911 -0.0764945384 -0.0784053679
A_ani [Mhz] -0.0764945384 -0.0005445900 -0.0795116102
-0.0784053679 -0.0795116102 -0.0019223012
211 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5405443133
Non-Rel A_iso [Mhz] 0.5554652199
0.1611535605 0.0137014949 -0.0428888855
A_ani [Mhz] 0.0137014949 0.0600237958 0.2534006482
-0.0428888855 0.2534006482 -0.2211773562
212 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.5410283133
Non-Rel A_iso [Mhz] 0.5559479282
0.0552215410 0.0150032849 0.2525288246
A_ani [Mhz] 0.0150032849 0.1584588829 -0.0455133556
0.2525288246 -0.0455133556 -0.2136804238
213 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.5349771094
Non-Rel A_iso [Mhz] -5.6774000951
-0.1039452392 0.1218802849 -0.2008974065
A_ani [Mhz] 0.1218802849 0.2067827136 0.1240717561
-0.2008974065 0.1240717561 -0.1028374744
214 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -5.5955126834
Non-Rel A_iso [Mhz] -5.7394658446
0.2131196512 0.1216674772 0.1217553611
A_ani [Mhz] 0.1216674772 -0.1088761723 -0.2079188102
0.1217553611 -0.2079188102 -0.1042434789
215 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] -15.0710668189
Non-Rel A_iso [Mhz] -15.4570246423
-0.0185031608 -0.3053699074 -0.1912434908
A_ani [Mhz] -0.3053699074 -0.0220672983 -0.1928630328
-0.1912434908 -0.1928630328 0.0405704591
216 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.2929936259
Non-Rel A_iso [Mhz] 0.3005496321
0.0246476862 -0.0172741913 0.0188996101
A_ani [Mhz] -0.0172741913 0.0241671751 0.0201496708
0.0188996101 0.0201496708 -0.0488148612
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -83664.076746364386054
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -83664.0767463644
Real energy change = -0.0713986995
Predicted change in energy = -0.1000678299
Scaling factor = 0.0000000000
Step size = 0.3585743539
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 550.757
Convergence check :
Max. step size = 0.3585743539
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0501761788
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0057500488
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0014792460
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 1547
Number of occupied orbitals: 1547
Number of molecular orbitals: 1647
Spin 2
Number of electrons: 1546
Number of occupied orbitals: 1546
Number of molecular orbitals: 1646
Number of orbital functions: 4591
Number of independent orbital functions: 4591
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.10E+00 10.1 0.26025200 -83663.9806036625 -8.37E+04
2 P_Mix/Diag. 0.10E+00 16.3 0.23744879 -83663.9911476558 -1.05E-02
3 P_Mix/Diag. 0.10E+00 16.3 0.21448660 -83664.0004509150 -9.30E-03
4 P_Mix/Diag. 0.10E+00 16.3 0.19341337 -83664.0087381270 -8.29E-03
5 P_Mix/Diag. 0.10E+00 16.3 0.17434511 -83664.0161541376 -7.42E-03
6 P_Mix/Diag. 0.10E+00 16.3 0.15712925 -83664.0228066149 -6.65E-03
7 P_Mix/Diag. 0.10E+00 16.3 0.14159124 -83664.0287821910 -5.98E-03
8 P_Mix/Diag. 0.10E+00 16.3 0.12757020 -83664.0341538744 -5.37E-03
9 P_Mix/Diag. 0.10E+00 16.3 0.11492149 -83664.0389848803 -4.83E-03
10 P_Mix/Diag. 0.10E+00 16.3 0.10351455 -83664.0433308119 -4.35E-03
11 P_Mix/Diag. 0.10E+00 16.3 0.09323096 -83664.0472410294 -3.91E-03
12 DIIS/Diag. 0.80E-04 16.3 0.08426046 -83664.0507595867 -3.52E-03
13 DIIS/Diag. 0.72E-04 16.3 0.00030785 -83664.0824221978 -3.17E-02
14 DIIS/Diag. 0.16E-03 16.3 0.00029722 -83664.0824215830 6.15E-07
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#Generated by Multiwfn
&GLOBAL
PROJECT cp2k
PRINT_LEVEL MEDIUM
RUN_TYPE GEO_OPT
#PREFERRED_DIAG_LIBRARY SL
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 16.43010556 0.00000000 0.00000000
B 0.00000002 16.43010556 0.00000000
C 0.00000002 0.00000002 16.43010556
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
Bi 8.89964060 8.89964059 11.63799138
Si 0.68458767 0.68458767 0.68458767
Si 2.05376314 2.05376313 4.79211419
Si 4.79211419 2.05376313 2.05376313
Si 2.05376314 4.79211419 2.05376313
Si 0.68458768 3.42293873 3.42293872
Si 3.42293873 0.68458767 3.42293872
Si 3.42293873 3.42293873 0.68458767
Si 4.79211419 4.79211419 4.79211418
Si 0.68458768 0.68458768 6.16128953
Si 2.05376314 2.05376314 10.26881604
Si 4.79211420 2.05376314 7.53046498
Si 2.05376314 4.79211419 7.53046498
Si 0.68458768 3.42293873 8.89964058
Si 3.42293873 0.68458768 8.89964058
Si 3.42293873 3.42293873 6.16128952
Si 4.79211420 4.79211420 10.26881604
Si 0.68458768 0.68458768 11.63799138
Si 2.05376315 2.05376315 15.74551790
Si 4.79211420 2.05376314 13.00716684
Si 2.05376315 4.79211420 13.00716684
Si 0.68458769 3.42293874 14.37634243
Si 3.42293874 0.68458768 14.37634243
Si 3.42293874 3.42293874 11.63799138
Si 4.79211421 4.79211420 15.74551789
Si 0.68458768 6.16128953 0.68458767
Si 2.05376314 7.53046499 4.79211419
Si 4.79211420 7.53046499 2.05376313
Si 2.05376314 10.26881604 2.05376313
Si 0.68458768 8.89964058 3.42293872
Si 3.42293873 6.16128953 3.42293872
Si 3.42293873 8.89964058 0.68458767
Si 4.79211420 10.26881604 4.79211418
Si 0.68458768 6.16128953 6.16128953
Si 2.05376315 7.53046500 10.26881604
Si 4.79211420 7.53046499 7.53046498
Si 2.05376315 10.26881605 7.53046498
Si 0.68458769 8.89964059 8.89964058
Si 3.42293874 6.16128953 8.89964058
Si 3.42293874 8.89964059 6.16128952
Si 4.79211421 10.26881605 10.26881604
Si 0.68458769 6.16128954 11.63799138
Si 2.05376315 7.53046500 15.74551790
Si 4.79211421 7.53046500 13.00716684
Si 2.05376315 10.26881605 13.00716684
Si 0.68458769 8.89964059 14.37634243
Si 3.42293875 6.16128954 14.37634243
Si 3.42293875 8.89964059 11.63799138
Si 4.79211421 10.26881606 15.74551789
Si 0.68458768 11.63799138 0.68458767
Si 2.05376315 13.00716684 4.79211419
Si 4.79211420 13.00716684 2.05376313
Si 2.05376315 15.74551790 2.05376313
Si 0.68458769 14.37634244 3.42293872
Si 3.42293874 11.63799138 3.42293872
Si 3.42293874 14.37634244 0.68458767
Si 4.79211421 15.74551790 4.79211418
Si 0.68458769 11.63799139 6.16128953
Si 2.05376315 13.00716685 10.26881604
Si 4.79211421 13.00716685 7.53046498
Si 2.05376315 15.74551790 7.53046498
Si 0.68458769 14.37634244 8.89964058
Si 3.42293875 11.63799139 8.89964058
Si 3.42293875 14.37634244 6.16128952
Si 4.79211421 15.74551791 10.26881604
Si 0.68458769 11.63799139 11.63799138
Si 2.05376316 13.00716686 15.74551790
Si 4.79211421 13.00716685 13.00716684
Si 2.05376316 15.74551791 13.00716684
Si 0.68458770 14.37634245 14.37634243
Si 3.42293875 11.63799139 14.37634243
Si 3.42293875 14.37634245 11.63799138
Si 4.79211422 15.74551791 15.74551789
Si 6.16128953 0.68458767 0.68458767
Si 7.53046499 2.05376313 4.79211419
Si 10.26881605 2.05376313 2.05376313
Si 7.53046499 4.79211419 2.05376313
Si 6.16128953 3.42293873 3.42293872
Si 8.89964058 0.68458767 3.42293872
Si 8.89964058 3.42293873 0.68458767
Si 10.26881605 4.79211419 4.79211418
Si 6.16128953 0.68458768 6.16128953
Si 7.53046500 2.05376314 10.26881604
Si 10.26881605 2.05376314 7.53046498
Si 7.53046500 4.79211419 7.53046498
Si 6.16128954 3.42293873 8.89964058
Si 8.89964059 0.68458768 8.89964058
Si 8.89964059 3.42293873 6.16128952
Si 10.26881606 4.79211420 10.26881604
Si 6.16128954 0.68458768 11.63799138
Si 7.53046500 2.05376315 15.74551790
Si 10.26881606 2.05376314 13.00716684
Si 7.53046500 4.79211420 13.00716684
Si 6.16128954 3.42293874 14.37634243
Si 8.89964060 0.68458768 14.37634243
Si 8.89964060 3.42293874 11.63799138
Si 10.26881606 4.79211420 15.74551789
Si 6.16128953 6.16128953 0.68458767
Si 7.53046500 7.53046499 4.79211419
Si 10.26881605 7.53046499 2.05376313
Si 7.53046500 10.26881604 2.05376313
Si 6.16128954 8.89964058 3.42293872
Si 8.89964059 6.16128953 3.42293872
Si 8.89964059 8.89964058 0.68458767
Si 10.26881606 10.26881604 4.79211418
Si 6.16128954 6.16128953 6.16128953
Si 7.53046500 7.53046500 10.26881604
Si 10.26881606 7.53046499 7.53046498
Si 7.53046500 10.26881605 7.53046498
Si 6.16128954 8.89964059 8.89964058
Si 8.89964060 6.16128953 8.89964058
Si 8.89964060 8.89964059 6.16128952
Si 10.26881606 10.26881605 10.26881604
Si 6.16128954 6.16128954 11.63799138
Si 7.53046501 7.53046500 15.74551790
Si 10.26881606 7.53046500 13.00716684
Si 7.53046501 10.26881605 13.00716684
Si 6.16128955 8.89964059 14.37634243
Si 8.89964060 6.16128954 14.37634243
Si 10.26881607 10.26881606 15.74551789
Si 6.16128954 11.63799138 0.68458767
Si 7.53046500 13.00716684 4.79211419
Si 10.26881606 13.00716684 2.05376313
Si 7.53046500 15.74551790 2.05376313
Si 6.16128954 14.37634244 3.42293872
Si 8.89964060 11.63799138 3.42293872
Si 8.89964060 14.37634244 0.68458767
Si 10.26881606 15.74551790 4.79211418
Si 6.16128954 11.63799139 6.16128953
Si 7.53046501 13.00716685 10.26881604
Si 10.26881606 13.00716685 7.53046498
Si 7.53046501 15.74551790 7.53046498
Si 6.16128955 14.37634244 8.89964058
Si 8.89964060 11.63799139 8.89964058
Si 8.89964060 14.37634244 6.16128952
Si 10.26881607 15.74551791 10.26881604
Si 6.16128955 11.63799139 11.63799138
Si 7.53046501 13.00716686 15.74551790
Si 10.26881607 13.00716685 13.00716684
Si 7.53046501 15.74551791 13.00716684
Si 6.16128955 14.37634245 14.37634243
Si 8.89964061 11.63799139 14.37634243
Si 8.89964061 14.37634245 11.63799138
Si 10.26881607 15.74551791 15.74551789
Si 11.63799138 0.68458767 0.68458767
Si 13.00716685 2.05376313 4.79211419
Si 15.74551790 2.05376313 2.05376313
Si 13.00716685 4.79211419 2.05376313
Si 11.63799139 3.42293873 3.42293872
Si 14.37634244 0.68458767 3.42293872
Si 14.37634244 3.42293873 0.68458767
Si 15.74551790 4.79211419 4.79211418
Si 11.63799139 0.68458768 6.16128953
Si 13.00716685 2.05376314 10.26881604
Si 15.74551791 2.05376314 7.53046498
Si 13.00716685 4.79211419 7.53046498
Si 11.63799139 3.42293873 8.89964058
Si 14.37634244 0.68458768 8.89964058
Si 14.37634244 3.42293873 6.16128952
Si 15.74551791 4.79211420 10.26881604
Si 11.63799139 0.68458768 11.63799138
Si 13.00716686 2.05376315 15.74551790
Si 15.74551791 2.05376314 13.00716684
Si 13.00716686 4.79211420 13.00716684
Si 11.63799140 3.42293874 14.37634243
Si 14.37634245 0.68458768 14.37634243
Si 14.37634245 3.42293874 11.63799138
Si 15.74551792 4.79211420 15.74551789
Si 11.63799139 6.16128953 0.68458767
Si 13.00716685 7.53046499 4.79211419
Si 15.74551791 7.53046499 2.05376313
Si 13.00716685 10.26881604 2.05376313
Si 11.63799139 8.89964058 3.42293872
Si 14.37634244 6.16128953 3.42293872
Si 14.37634244 8.89964058 0.68458767
Si 15.74551791 10.26881604 4.79211418
Si 11.63799139 6.16128953 6.16128953
Si 13.00716686 7.53046500 10.26881604
Si 15.74551791 7.53046499 7.53046498
Si 13.00716686 10.26881605 7.53046498
Si 11.63799140 8.89964059 8.89964058
Si 14.37634245 6.16128953 8.89964058
Si 14.37634245 8.89964059 6.16128952
Si 15.74551792 10.26881605 10.26881604
Si 11.63799140 6.16128954 11.63799138
Si 13.00716686 7.53046500 15.74551790
Si 15.74551792 7.53046500 13.00716684
Si 13.00716686 10.26881605 13.00716684
Si 11.63799140 8.89964059 14.37634243
Si 14.37634246 6.16128954 14.37634243
Si 14.37634246 8.89964059 11.63799138
Si 15.74551792 10.26881606 15.74551789
Si 11.63799139 11.63799138 0.68458767
Si 13.00716686 13.00716684 4.79211419
Si 15.74551791 13.00716684 2.05376313
Si 13.00716686 15.74551790 2.05376313
Si 11.63799140 14.37634244 3.42293872
Si 14.37634245 11.63799138 3.42293872
Si 14.37634245 14.37634244 0.68458767
Si 15.74551792 15.74551790 4.79211418
Si 11.63799140 11.63799139 6.16128953
Si 13.00716686 13.00716685 10.26881604
Si 15.74551792 13.00716685 7.53046498
Si 13.00716686 15.74551790 7.53046498
Si 11.63799140 14.37634244 8.89964058
Si 14.37634246 11.63799139 8.89964058
Si 14.37634246 14.37634244 6.16128952
Si 15.74551792 15.74551791 10.26881604
Si 11.63799140 11.63799139 11.63799138
Si 13.00716687 13.00716686 15.74551790
Si 15.74551792 13.00716685 13.00716684
Si 13.00716687 15.74551791 13.00716684
Si 11.63799141 14.37634245 14.37634243
Si 14.37634246 11.63799139 14.37634243
Si 14.37634246 14.37634245 11.63799138
Si 15.74551793 15.74551791 15.74551789
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET x2c-SV(P)all-s
POTENTIAL ALL
&END KIND
&KIND Bi
ELEMENT Bi
BASIS_SET x2c-SV(P)all-s
POTENTIAL ALL
MAGNETIZATION 1
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_SELF_SUMMARIZED
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
LSD
&RELATIVISTIC
METHOD DKH
DKH_ORDER 2
TRANSFORMATION ATOM
&END RELATIVISTIC
&QS
EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
METHOD GAPW
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 600
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 200
EPS_SCF 1.0E-05 #Convergence threshold of density matrix during SCF
#SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
ADDED_MOS 100
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
#METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.1 #Default. Mixing 40% of new density matrix with the old one
&END MIXING
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO 1
NLUMO 10
&END MO_CUBES
&HYPERFINE_COUPLING_TENSOR
&END HYPERFINE_COUPLING_TENSOR
&END PRINT
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
MAX_ITER 250 #Maximum number of geometry optimization
#The following thresholds of geometry convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
STEP_START_VAL 3
&END GEO_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&END PRINT
&END MOTION
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