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|
***********************************************************
***********************************************************
This calculation was performed by OpenMX Ver. 3.7.33
using 1 MPI processes and 1 OpenMP threads.
Sun Mar 27 18:21:26 2016
***********************************************************
***********************************************************
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name C60
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s1p1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 60
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C -3.45975 0.71223 -4.17587 2.0 2.0
2 C -4.63970 1.44078 -3.72814 2.0 2.0
3 C -4.17340 2.64914 -3.01671 2.0 2.0
4 C -2.71712 2.63783 -3.01734 2.0 2.0
5 C -2.26803 1.42282 -3.72893 2.0 2.0
6 C -4.21253 -2.58327 -3.01960 2.0 2.0
7 C -4.65882 -1.36899 -3.73089 2.0 2.0
8 C -3.46907 -0.66197 -4.17801 2.0 2.0
9 C -2.29023 -1.38629 -3.72899 2.0 2.0
10 C -2.75245 -2.59292 -3.01741 2.0 2.0
11 C -6.94116 0.05339 -1.38546 2.0 2.0
12 C -6.48842 1.23310 -2.10383 2.0 2.0
13 C -5.78134 0.77169 -3.31304 2.0 2.0
14 C -5.78870 -0.68434 -3.31378 2.0 2.0
15 C -6.50467 -1.13456 -2.10443 2.0 2.0
16 C -4.85294 3.07180 0.48806 2.0 2.0
17 C -4.12468 3.50538 -0.69960 2.0 2.0
18 C -4.84847 3.06734 -1.88104 2.0 2.0
19 C -6.06212 2.36282 -1.42738 2.0 2.0
20 C -6.06394 2.36210 0.02794 2.0 2.0
21 C -0.82864 2.32416 0.02798 2.0 2.0
22 C -0.83107 2.32488 -1.42866 2.0 2.0
23 C -2.03410 3.04854 -1.88170 2.0 2.0
24 C -2.75176 3.49844 -0.70094 2.0 2.0
25 C -2.03560 3.04360 0.48409 2.0 2.0
26 C -0.43997 -1.17957 -2.10599 2.0 2.0
27 C -1.14911 -0.72002 -3.31402 2.0 2.0
28 C -1.13718 0.73625 -3.31311 2.0 2.0
29 C -0.42382 1.18630 -2.10273 2.0 2.0
30 C 0.01172 0.00003 -1.38503 2.0 2.0
31 C -4.21230 -2.58581 1.61962 2.0 2.0
32 C -4.66235 -1.36996 2.33164 2.0 2.0
33 C -3.46988 -0.65903 2.77906 2.0 2.0
34 C -2.28854 -1.38763 2.33141 2.0 2.0
35 C -2.75599 -2.59765 1.61875 2.0 2.0
36 C -6.10043 -2.27391 -1.42633 2.0 2.0
37 C -6.09703 -2.27271 0.03017 2.0 2.0
38 C -4.89414 -2.99686 0.48325 2.0 2.0
39 C -4.17545 -3.44594 -0.69664 2.0 2.0
40 C -4.89031 -2.99150 -1.88111 2.0 2.0
41 C -6.48881 1.23117 0.70849 2.0 2.0
42 C -5.77982 0.77236 1.91597 2.0 2.0
43 C -5.79282 -0.68318 1.91497 2.0 2.0
44 C -6.50569 -1.13451 0.70414 2.0 2.0
45 C -6.94021 0.05143 -0.01338 2.0 2.0
46 C -2.71422 2.63243 1.62175 2.0 2.0
47 C -2.26878 1.42029 2.33348 2.0 2.0
48 C -3.45947 0.71557 2.78090 2.0 2.0
49 C -4.63834 1.43816 2.33078 2.0 2.0
50 C -4.17691 2.64697 1.62294 2.0 2.0
51 C 0.01344 -0.00165 -0.01301 2.0 2.0
52 C -0.43904 -1.18095 0.70482 2.0 2.0
53 C -1.14655 -0.71871 1.91526 2.0 2.0
54 C -1.13888 0.73667 1.91591 2.0 2.0
55 C -0.42313 1.18579 0.70697 2.0 2.0
56 C -2.07685 -3.01759 -1.88359 2.0 2.0
57 C -2.80281 -3.45482 -0.69865 2.0 2.0
58 C -2.08055 -3.01574 0.48274 2.0 2.0
59 C -0.86620 -2.31124 0.02824 2.0 2.0
60 C -0.86415 -2.31095 -1.42670 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
12.0 0.0 0.0
0.0 12.0 0.0
0.0 0.0 12.0
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 140.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver dc # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# SCF Order-N
#
orderN.HoppingRanges 6.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
***********************************************************
***********************************************************
Required cutoff energy (Ryd) for 3D-grids = 140.0000
Used cutoff energy (Ryd) for 3D-grids = 135.4248, 135.4248, 135.4248
Num. of grids of a-, b-, and c-axes = 84, 84, 84
Num.Grid1. 84
Num.Grid2. 84
Num.Grid3. 84
Cell_Volume = 11661.119488115972 (Bohr^3)
GridVol = 0.019674440341 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.269960855511, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.269960855511, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.269960855511
|gtv_a| = 0.269960855511
|gtv_b| = 0.269960855511
|gtv_c| = 0.269960855511
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -88.053364029873
SCF= 2 NormRD= 3.683552051031 Uele= -107.726799575837
SCF= 3 NormRD= 3.610261734685 Uele= -108.342196986099
SCF= 4 NormRD= 2.217938000585 Uele= -120.031340833957
SCF= 5 NormRD= 1.366717391593 Uele= -127.641735312220
SCF= 6 NormRD= 0.042899545891 Uele= -142.115661543612
SCF= 7 NormRD= 0.037412035551 Uele= -143.865185025753
SCF= 8 NormRD= 0.036835019552 Uele= -143.926628383515
SCF= 9 NormRD= 0.014792003754 Uele= -144.247969596575
SCF= 10 NormRD= 0.008385333252 Uele= -144.303190612285
SCF= 11 NormRD= 0.004868409902 Uele= -144.319869196200
SCF= 12 NormRD= 0.001934040106 Uele= -144.321730637650
SCF= 13 NormRD= 0.000515123784 Uele= -144.322066302190
SCF= 14 NormRD= 0.000325733916 Uele= -144.322356988383
SCF= 15 NormRD= 0.000141748792 Uele= -144.322620300001
SCF= 16 NormRD= 0.000062670699 Uele= -144.322712596658
SCF= 17 NormRD= 0.000007285199 Uele= -144.322732331598
SCF= 18 NormRD= 0.000008915100 Uele= -144.322752341790
SCF= 19 NormRD= 0.000004656900 Uele= -144.322755047091
SCF= 20 NormRD= 0.000000890572 Uele= -144.322755269310
SCF= 21 NormRD= 0.000000389457 Uele= -144.322755207580
SCF= 22 NormRD= 0.000000210599 Uele= -144.322755142205
SCF= 23 NormRD= 0.000000059682 Uele= -144.322755096203
SCF= 24 NormRD= 0.000000019170 Uele= -144.322755077465
SCF= 25 NormRD= 0.000000011298 Uele= -144.322755065224
SCF= 26 NormRD= 0.000000003474 Uele= -144.322755062609
SCF= 27 NormRD= 0.000000001683 Uele= -144.322755062202
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -144.322755062202
Ukin. 219.148217549878
UH0. -2843.055056298982
UH1. 4.224145799984
Una. -152.295155346191
Unl. -22.485311765345
Uxc0. -54.793347615045
Uxc1. -54.793347615045
Ucore. 2560.202650328739
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -343.847204962007
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential (Hartree) -0.260886454426
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 0.000000000
Up spin Down spin Sum Diff
1 C 2.002660255 2.002660255 4.005320511 0.000000000
2 C 1.996558503 1.996558503 3.993117005 0.000000000
3 C 2.001064225 2.001064225 4.002128449 0.000000000
4 C 2.000734784 2.000734784 4.001469567 0.000000000
5 C 1.996700091 1.996700091 3.993400183 0.000000000
6 C 2.001160011 2.001160011 4.002320022 0.000000000
7 C 1.997455104 1.997455104 3.994910208 0.000000000
8 C 2.003786059 2.003786059 4.007572117 0.000000000
9 C 1.997412817 1.997412817 3.994825633 0.000000000
10 C 2.000644117 2.000644117 4.001288235 0.000000000
11 C 2.003338924 2.003338924 4.006677848 0.000000000
12 C 1.997643765 1.997643765 3.995287529 0.000000000
13 C 2.001293282 2.001293282 4.002586563 0.000000000
14 C 2.001360115 2.001360115 4.002720230 0.000000000
15 C 1.996991505 1.996991505 3.993983009 0.000000000
16 C 1.997105725 1.997105725 3.994211450 0.000000000
17 C 2.002884912 2.002884912 4.005769825 0.000000000
18 C 1.997643589 1.997643589 3.995287177 0.000000000
19 C 2.001396654 2.001396654 4.002793307 0.000000000
20 C 2.000742637 2.000742637 4.001485273 0.000000000
21 C 2.001152187 2.001152187 4.002304374 0.000000000
22 C 2.001299354 2.001299354 4.002598707 0.000000000
23 C 1.997504591 1.997504591 3.995009181 0.000000000
24 C 2.003875696 2.003875696 4.007751392 0.000000000
25 C 1.996499093 1.996499093 3.992998186 0.000000000
26 C 1.997365806 1.997365806 3.994731611 0.000000000
27 C 2.001455364 2.001455364 4.002910729 0.000000000
28 C 2.001137126 2.001137126 4.002274251 0.000000000
29 C 1.997461043 1.997461043 3.994922085 0.000000000
30 C 2.003430576 2.003430576 4.006861152 0.000000000
31 C 2.000678376 2.000678376 4.001356753 0.000000000
32 C 1.996578964 1.996578964 3.993157928 0.000000000
33 C 2.002448142 2.002448142 4.004896285 0.000000000
34 C 1.996251342 1.996251342 3.992502684 0.000000000
35 C 2.000911340 2.000911340 4.001822679 0.000000000
36 C 2.001203401 2.001203401 4.002406802 0.000000000
37 C 2.001236132 2.001236132 4.002472265 0.000000000
38 C 1.997543213 1.997543213 3.995086426 0.000000000
39 C 2.003929091 2.003929091 4.007858181 0.000000000
40 C 1.996229555 1.996229555 3.992459109 0.000000000
41 C 1.997383965 1.997383965 3.994767930 0.000000000
42 C 2.001814999 2.001814999 4.003629998 0.000000000
43 C 2.001136271 2.001136271 4.002272543 0.000000000
44 C 1.997600463 1.997600463 3.995200927 0.000000000
45 C 2.003433832 2.003433832 4.006867663 0.000000000
46 C 2.000707499 2.000707499 4.001414999 0.000000000
47 C 1.997901773 1.997901773 3.995803546 0.000000000
48 C 2.003887011 2.003887011 4.007774022 0.000000000
49 C 1.997484990 1.997484990 3.994969980 0.000000000
50 C 2.000572411 2.000572411 4.001144822 0.000000000
51 C 2.003489972 2.003489972 4.006979945 0.000000000
52 C 1.997501376 1.997501376 3.995002752 0.000000000
53 C 2.001196129 2.001196129 4.002392257 0.000000000
54 C 2.001610640 2.001610640 4.003221280 0.000000000
55 C 1.997055723 1.997055723 3.994111446 0.000000000
56 C 1.997306670 1.997306670 3.994613340 0.000000000
57 C 2.003323980 2.003323980 4.006647960 0.000000000
58 C 1.997520133 1.997520133 3.995040265 0.000000000
59 C 2.001220372 2.001220372 4.002440745 0.000000000
60 C 2.001084329 2.001084329 4.002168659 0.000000000
Sum of MulP: up = 120.00000 down = 120.00000
total= 240.00000 ideal(neutral)= 240.00000
Decomposed Mulliken populations
1 C Up spin Down spin Sum Diff
multiple
s 0 0.497107902 0.497107902 0.994215804 0.000000000
sum over m 0.497107902 0.497107902 0.994215804 0.000000000
sum over m+mul 0.497107902 0.497107902 0.994215804 0.000000000
px 0 0.495698421 0.495698421 0.991396842 0.000000000
py 0 0.513856210 0.513856210 1.027712421 0.000000000
pz 0 0.495997722 0.495997722 0.991995444 0.000000000
sum over m 1.505552354 1.505552354 3.011104707 0.000000000
sum over m+mul 1.505552354 1.505552354 3.011104707 0.000000000
2 C Up spin Down spin Sum Diff
multiple
s 0 0.499548020 0.499548020 0.999096040 0.000000000
sum over m 0.499548020 0.499548020 0.999096040 0.000000000
sum over m+mul 0.499548020 0.499548020 0.999096040 0.000000000
px 0 0.508681347 0.508681347 1.017362694 0.000000000
py 0 0.495082732 0.495082732 0.990165464 0.000000000
pz 0 0.493246404 0.493246404 0.986492808 0.000000000
sum over m 1.497010483 1.497010483 2.994020965 0.000000000
sum over m+mul 1.497010483 1.497010483 2.994020965 0.000000000
3 C Up spin Down spin Sum Diff
multiple
s 0 0.502976204 0.502976204 1.005952408 0.000000000
sum over m 0.502976204 0.502976204 1.005952408 0.000000000
sum over m+mul 0.502976204 0.502976204 1.005952408 0.000000000
px 0 0.497360711 0.497360711 0.994721422 0.000000000
py 0 0.496943970 0.496943970 0.993887939 0.000000000
pz 0 0.503783340 0.503783340 1.007566680 0.000000000
sum over m 1.498088021 1.498088021 2.996176041 0.000000000
sum over m+mul 1.498088021 1.498088021 2.996176041 0.000000000
4 C Up spin Down spin Sum Diff
multiple
s 0 0.503139949 0.503139949 1.006279897 0.000000000
sum over m 0.503139949 0.503139949 1.006279897 0.000000000
sum over m+mul 0.503139949 0.503139949 1.006279897 0.000000000
px 0 0.497335291 0.497335291 0.994670583 0.000000000
py 0 0.496667858 0.496667858 0.993335715 0.000000000
pz 0 0.503591686 0.503591686 1.007183372 0.000000000
sum over m 1.497594835 1.497594835 2.995189670 0.000000000
sum over m+mul 1.497594835 1.497594835 2.995189670 0.000000000
5 C Up spin Down spin Sum Diff
multiple
s 0 0.499681425 0.499681425 0.999362851 0.000000000
sum over m 0.499681425 0.499681425 0.999362851 0.000000000
sum over m+mul 0.499681425 0.499681425 0.999362851 0.000000000
px 0 0.508400119 0.508400119 1.016800238 0.000000000
py 0 0.495304567 0.495304567 0.990609135 0.000000000
pz 0 0.493313979 0.493313979 0.986627959 0.000000000
sum over m 1.497018666 1.497018666 2.994037332 0.000000000
sum over m+mul 1.497018666 1.497018666 2.994037332 0.000000000
6 C Up spin Down spin Sum Diff
multiple
s 0 0.503418640 0.503418640 1.006837279 0.000000000
sum over m 0.503418640 0.503418640 1.006837279 0.000000000
sum over m+mul 0.503418640 0.503418640 1.006837279 0.000000000
px 0 0.496808494 0.496808494 0.993616989 0.000000000
py 0 0.497055609 0.497055609 0.994111218 0.000000000
pz 0 0.503877268 0.503877268 1.007754535 0.000000000
sum over m 1.497741371 1.497741371 2.995482742 0.000000000
sum over m+mul 1.497741371 1.497741371 2.995482742 0.000000000
7 C Up spin Down spin Sum Diff
multiple
s 0 0.498837560 0.498837560 0.997675119 0.000000000
sum over m 0.498837560 0.498837560 0.997675119 0.000000000
sum over m+mul 0.498837560 0.498837560 0.997675119 0.000000000
px 0 0.508939494 0.508939494 1.017878988 0.000000000
py 0 0.496004660 0.496004660 0.992009319 0.000000000
pz 0 0.493673391 0.493673391 0.987346782 0.000000000
sum over m 1.498617544 1.498617544 2.997235089 0.000000000
sum over m+mul 1.498617544 1.498617544 2.997235089 0.000000000
8 C Up spin Down spin Sum Diff
multiple
s 0 0.496810743 0.496810743 0.993621486 0.000000000
sum over m 0.496810743 0.496810743 0.993621486 0.000000000
sum over m+mul 0.496810743 0.496810743 0.993621486 0.000000000
px 0 0.496250647 0.496250647 0.992501294 0.000000000
py 0 0.514228153 0.514228153 1.028456307 0.000000000
pz 0 0.496496515 0.496496515 0.992993031 0.000000000
sum over m 1.506975316 1.506975316 3.013950631 0.000000000
sum over m+mul 1.506975316 1.506975316 3.013950631 0.000000000
9 C Up spin Down spin Sum Diff
multiple
s 0 0.498473434 0.498473434 0.996946868 0.000000000
sum over m 0.498473434 0.498473434 0.996946868 0.000000000
sum over m+mul 0.498473434 0.498473434 0.996946868 0.000000000
px 0 0.509228918 0.509228918 1.018457836 0.000000000
py 0 0.495958628 0.495958628 0.991917256 0.000000000
pz 0 0.493751836 0.493751836 0.987503673 0.000000000
sum over m 1.498939383 1.498939383 2.997878765 0.000000000
sum over m+mul 1.498939383 1.498939383 2.997878765 0.000000000
10 C Up spin Down spin Sum Diff
multiple
s 0 0.502619925 0.502619925 1.005239850 0.000000000
sum over m 0.502619925 0.502619925 1.005239850 0.000000000
sum over m+mul 0.502619925 0.502619925 1.005239850 0.000000000
px 0 0.496915810 0.496915810 0.993831620 0.000000000
py 0 0.497183355 0.497183355 0.994366711 0.000000000
pz 0 0.503925027 0.503925027 1.007850054 0.000000000
sum over m 1.498024192 1.498024192 2.996048385 0.000000000
sum over m+mul 1.498024192 1.498024192 2.996048385 0.000000000
11 C Up spin Down spin Sum Diff
multiple
s 0 0.495923213 0.495923213 0.991846426 0.000000000
sum over m 0.495923213 0.495923213 0.991846426 0.000000000
sum over m+mul 0.495923213 0.495923213 0.991846426 0.000000000
px 0 0.496547589 0.496547589 0.993095178 0.000000000
py 0 0.496301526 0.496301526 0.992603052 0.000000000
pz 0 0.514566596 0.514566596 1.029133192 0.000000000
sum over m 1.507415711 1.507415711 3.014831422 0.000000000
sum over m+mul 1.507415711 1.507415711 3.014831422 0.000000000
12 C Up spin Down spin Sum Diff
multiple
s 0 0.498367947 0.498367947 0.996735893 0.000000000
sum over m 0.498367947 0.498367947 0.996735893 0.000000000
sum over m+mul 0.498367947 0.498367947 0.996735893 0.000000000
px 0 0.494059178 0.494059178 0.988118356 0.000000000
py 0 0.509231593 0.509231593 1.018463186 0.000000000
pz 0 0.495985047 0.495985047 0.991970093 0.000000000
sum over m 1.499275818 1.499275818 2.998551636 0.000000000
sum over m+mul 1.499275818 1.499275818 2.998551636 0.000000000
13 C Up spin Down spin Sum Diff
multiple
s 0 0.502675239 0.502675239 1.005350478 0.000000000
sum over m 0.502675239 0.502675239 1.005350478 0.000000000
sum over m+mul 0.502675239 0.502675239 1.005350478 0.000000000
px 0 0.504082105 0.504082105 1.008164210 0.000000000
py 0 0.497327362 0.497327362 0.994654723 0.000000000
pz 0 0.497208576 0.497208576 0.994417153 0.000000000
sum over m 1.498618043 1.498618043 2.997236086 0.000000000
sum over m+mul 1.498618043 1.498618043 2.997236086 0.000000000
14 C Up spin Down spin Sum Diff
multiple
s 0 0.502126655 0.502126655 1.004253310 0.000000000
sum over m 0.502126655 0.502126655 1.004253310 0.000000000
sum over m+mul 0.502126655 0.502126655 1.004253310 0.000000000
px 0 0.504214773 0.504214773 1.008429547 0.000000000
py 0 0.497476300 0.497476300 0.994952601 0.000000000
pz 0 0.497542386 0.497542386 0.995084772 0.000000000
sum over m 1.499233460 1.499233460 2.998466920 0.000000000
sum over m+mul 1.499233460 1.499233460 2.998466920 0.000000000
15 C Up spin Down spin Sum Diff
multiple
s 0 0.499083465 0.499083465 0.998166930 0.000000000
sum over m 0.499083465 0.499083465 0.998166930 0.000000000
sum over m+mul 0.499083465 0.499083465 0.998166930 0.000000000
px 0 0.493430607 0.493430607 0.986861214 0.000000000
py 0 0.508800361 0.508800361 1.017600722 0.000000000
pz 0 0.495677071 0.495677071 0.991354142 0.000000000
sum over m 1.497908039 1.497908039 2.995816079 0.000000000
sum over m+mul 1.497908039 1.497908039 2.995816079 0.000000000
16 C Up spin Down spin Sum Diff
multiple
s 0 0.500717429 0.500717429 1.001434858 0.000000000
sum over m 0.500717429 0.500717429 1.001434858 0.000000000
sum over m+mul 0.500717429 0.500717429 1.001434858 0.000000000
px 0 0.495022667 0.495022667 0.990045335 0.000000000
py 0 0.493502234 0.493502234 0.987004468 0.000000000
pz 0 0.507863395 0.507863395 1.015726789 0.000000000
sum over m 1.496388296 1.496388296 2.992776592 0.000000000
sum over m+mul 1.496388296 1.496388296 2.992776592 0.000000000
17 C Up spin Down spin Sum Diff
multiple
s 0 0.496012153 0.496012153 0.992024307 0.000000000
sum over m 0.496012153 0.496012153 0.992024307 0.000000000
sum over m+mul 0.496012153 0.496012153 0.992024307 0.000000000
px 0 0.514614451 0.514614451 1.029228902 0.000000000
py 0 0.496193459 0.496193459 0.992386918 0.000000000
pz 0 0.496064849 0.496064849 0.992129698 0.000000000
sum over m 1.506872759 1.506872759 3.013745518 0.000000000
sum over m+mul 1.506872759 1.506872759 3.013745518 0.000000000
18 C Up spin Down spin Sum Diff
multiple
s 0 0.498680923 0.498680923 0.997361846 0.000000000
sum over m 0.498680923 0.498680923 0.997361846 0.000000000
sum over m+mul 0.498680923 0.498680923 0.997361846 0.000000000
px 0 0.496012654 0.496012654 0.992025307 0.000000000
py 0 0.494014516 0.494014516 0.988029032 0.000000000
pz 0 0.508935496 0.508935496 1.017870992 0.000000000
sum over m 1.498962666 1.498962666 2.997925331 0.000000000
sum over m+mul 1.498962666 1.498962666 2.997925331 0.000000000
19 C Up spin Down spin Sum Diff
multiple
s 0 0.501785402 0.501785402 1.003570804 0.000000000
sum over m 0.501785402 0.501785402 1.003570804 0.000000000
sum over m+mul 0.501785402 0.501785402 1.003570804 0.000000000
px 0 0.497465635 0.497465635 0.994931270 0.000000000
py 0 0.504286946 0.504286946 1.008573892 0.000000000
pz 0 0.497858671 0.497858671 0.995717341 0.000000000
sum over m 1.499611252 1.499611252 2.999222503 0.000000000
sum over m+mul 1.499611252 1.499611252 2.999222503 0.000000000
20 C Up spin Down spin Sum Diff
multiple
s 0 0.502162376 0.502162376 1.004324752 0.000000000
sum over m 0.502162376 0.502162376 1.004324752 0.000000000
sum over m+mul 0.502162376 0.502162376 1.004324752 0.000000000
px 0 0.497432152 0.497432152 0.994864305 0.000000000
py 0 0.503818966 0.503818966 1.007637931 0.000000000
pz 0 0.497329143 0.497329143 0.994658285 0.000000000
sum over m 1.498580261 1.498580261 2.997160521 0.000000000
sum over m+mul 1.498580261 1.498580261 2.997160521 0.000000000
21 C Up spin Down spin Sum Diff
multiple
s 0 0.502730869 0.502730869 1.005461737 0.000000000
sum over m 0.502730869 0.502730869 1.005461737 0.000000000
sum over m+mul 0.502730869 0.502730869 1.005461737 0.000000000
px 0 0.497343559 0.497343559 0.994687119 0.000000000
py 0 0.504058942 0.504058942 1.008117884 0.000000000
pz 0 0.497018817 0.497018817 0.994037634 0.000000000
sum over m 1.498421318 1.498421318 2.996842637 0.000000000
sum over m+mul 1.498421318 1.498421318 2.996842637 0.000000000
22 C Up spin Down spin Sum Diff
multiple
s 0 0.502255705 0.502255705 1.004511410 0.000000000
sum over m 0.502255705 0.502255705 1.004511410 0.000000000
sum over m+mul 0.502255705 0.502255705 1.004511410 0.000000000
px 0 0.497237193 0.497237193 0.994474386 0.000000000
py 0 0.504131884 0.504131884 1.008263767 0.000000000
pz 0 0.497674572 0.497674572 0.995349144 0.000000000
sum over m 1.499043649 1.499043649 2.998087297 0.000000000
sum over m+mul 1.499043649 1.499043649 2.998087297 0.000000000
23 C Up spin Down spin Sum Diff
multiple
s 0 0.499176537 0.499176537 0.998353074 0.000000000
sum over m 0.499176537 0.499176537 0.998353074 0.000000000
sum over m+mul 0.499176537 0.499176537 0.998353074 0.000000000
px 0 0.495942219 0.495942219 0.991884439 0.000000000
py 0 0.493724936 0.493724936 0.987449872 0.000000000
pz 0 0.508660898 0.508660898 1.017321796 0.000000000
sum over m 1.498328054 1.498328054 2.996656107 0.000000000
sum over m+mul 1.498328054 1.498328054 2.996656107 0.000000000
24 C Up spin Down spin Sum Diff
multiple
s 0 0.496476584 0.496476584 0.992953168 0.000000000
sum over m 0.496476584 0.496476584 0.992953168 0.000000000
sum over m+mul 0.496476584 0.496476584 0.992953168 0.000000000
px 0 0.514378077 0.514378077 1.028756154 0.000000000
py 0 0.496960099 0.496960099 0.993920197 0.000000000
pz 0 0.496060936 0.496060936 0.992121872 0.000000000
sum over m 1.507399112 1.507399112 3.014798223 0.000000000
sum over m+mul 1.507399112 1.507399112 3.014798223 0.000000000
25 C Up spin Down spin Sum Diff
multiple
s 0 0.499555300 0.499555300 0.999110601 0.000000000
sum over m 0.499555300 0.499555300 0.999110601 0.000000000
sum over m+mul 0.499555300 0.499555300 0.999110601 0.000000000
px 0 0.495286697 0.495286697 0.990573394 0.000000000
py 0 0.493105624 0.493105624 0.986211247 0.000000000
pz 0 0.508551472 0.508551472 1.017102945 0.000000000
sum over m 1.496943793 1.496943793 2.993887586 0.000000000
sum over m+mul 1.496943793 1.496943793 2.993887586 0.000000000
26 C Up spin Down spin Sum Diff
multiple
s 0 0.498889745 0.498889745 0.997779490 0.000000000
sum over m 0.498889745 0.498889745 0.997779490 0.000000000
sum over m+mul 0.498889745 0.498889745 0.997779490 0.000000000
px 0 0.493881674 0.493881674 0.987763349 0.000000000
py 0 0.508792845 0.508792845 1.017585691 0.000000000
pz 0 0.495801541 0.495801541 0.991603082 0.000000000
sum over m 1.498476060 1.498476060 2.996952121 0.000000000
sum over m+mul 1.498476060 1.498476060 2.996952121 0.000000000
27 C Up spin Down spin Sum Diff
multiple
s 0 0.502237607 0.502237607 1.004475213 0.000000000
sum over m 0.502237607 0.502237607 1.004475213 0.000000000
sum over m+mul 0.502237607 0.502237607 1.004475213 0.000000000
px 0 0.504271998 0.504271998 1.008543995 0.000000000
py 0 0.497511310 0.497511310 0.995022621 0.000000000
pz 0 0.497434450 0.497434450 0.994868899 0.000000000
sum over m 1.499217758 1.499217758 2.998435516 0.000000000
sum over m+mul 1.499217758 1.499217758 2.998435516 0.000000000
28 C Up spin Down spin Sum Diff
multiple
s 0 0.502566351 0.502566351 1.005132702 0.000000000
sum over m 0.502566351 0.502566351 1.005132702 0.000000000
sum over m+mul 0.502566351 0.502566351 1.005132702 0.000000000
px 0 0.504018762 0.504018762 1.008037524 0.000000000
py 0 0.497271026 0.497271026 0.994542052 0.000000000
pz 0 0.497280986 0.497280986 0.994561973 0.000000000
sum over m 1.498570775 1.498570775 2.997141550 0.000000000
sum over m+mul 1.498570775 1.498570775 2.997141550 0.000000000
29 C Up spin Down spin Sum Diff
multiple
s 0 0.498241184 0.498241184 0.996482368 0.000000000
sum over m 0.498241184 0.498241184 0.996482368 0.000000000
sum over m+mul 0.498241184 0.498241184 0.996482368 0.000000000
px 0 0.494013780 0.494013780 0.988027560 0.000000000
py 0 0.509278430 0.509278430 1.018556860 0.000000000
pz 0 0.495927649 0.495927649 0.991855298 0.000000000
sum over m 1.499219859 1.499219859 2.998439718 0.000000000
sum over m+mul 1.499219859 1.499219859 2.998439718 0.000000000
30 C Up spin Down spin Sum Diff
multiple
s 0 0.495541178 0.495541178 0.991082356 0.000000000
sum over m 0.495541178 0.495541178 0.991082356 0.000000000
sum over m+mul 0.495541178 0.495541178 0.991082356 0.000000000
px 0 0.496608287 0.496608287 0.993216575 0.000000000
py 0 0.496473330 0.496473330 0.992946660 0.000000000
pz 0 0.514807781 0.514807781 1.029615562 0.000000000
sum over m 1.507889398 1.507889398 3.015778796 0.000000000
sum over m+mul 1.507889398 1.507889398 3.015778796 0.000000000
31 C Up spin Down spin Sum Diff
multiple
s 0 0.503407103 0.503407103 1.006814206 0.000000000
sum over m 0.503407103 0.503407103 1.006814206 0.000000000
sum over m+mul 0.503407103 0.503407103 1.006814206 0.000000000
px 0 0.497303869 0.497303869 0.994607738 0.000000000
py 0 0.496519888 0.496519888 0.993039775 0.000000000
pz 0 0.503447517 0.503447517 1.006895034 0.000000000
sum over m 1.497271274 1.497271274 2.994542547 0.000000000
sum over m+mul 1.497271274 1.497271274 2.994542547 0.000000000
32 C Up spin Down spin Sum Diff
multiple
s 0 0.500010263 0.500010263 1.000020525 0.000000000
sum over m 0.500010263 0.500010263 1.000020525 0.000000000
sum over m+mul 0.500010263 0.500010263 1.000020525 0.000000000
px 0 0.508268269 0.508268269 1.016536539 0.000000000
py 0 0.495083171 0.495083171 0.990166342 0.000000000
pz 0 0.493217261 0.493217261 0.986434521 0.000000000
sum over m 1.496568701 1.496568701 2.993137403 0.000000000
sum over m+mul 1.496568701 1.496568701 2.993137403 0.000000000
33 C Up spin Down spin Sum Diff
multiple
s 0 0.497482580 0.497482580 0.994965161 0.000000000
sum over m 0.497482580 0.497482580 0.994965161 0.000000000
sum over m+mul 0.497482580 0.497482580 0.994965161 0.000000000
px 0 0.495528392 0.495528392 0.991056784 0.000000000
py 0 0.513617743 0.513617743 1.027235486 0.000000000
pz 0 0.495819427 0.495819427 0.991638854 0.000000000
sum over m 1.504965562 1.504965562 3.009931124 0.000000000
sum over m+mul 1.504965562 1.504965562 3.009931124 0.000000000
34 C Up spin Down spin Sum Diff
multiple
s 0 0.500139482 0.500139482 1.000278964 0.000000000
sum over m 0.500139482 0.500139482 1.000278964 0.000000000
sum over m+mul 0.500139482 0.500139482 1.000278964 0.000000000
px 0 0.508387150 0.508387150 1.016774301 0.000000000
py 0 0.494711082 0.494711082 0.989422164 0.000000000
pz 0 0.493013628 0.493013628 0.986027256 0.000000000
sum over m 1.496111860 1.496111860 2.992223720 0.000000000
sum over m+mul 1.496111860 1.496111860 2.992223720 0.000000000
35 C Up spin Down spin Sum Diff
multiple
s 0 0.503360156 0.503360156 1.006720313 0.000000000
sum over m 0.503360156 0.503360156 1.006720313 0.000000000
sum over m+mul 0.503360156 0.503360156 1.006720313 0.000000000
px 0 0.497159043 0.497159043 0.994318086 0.000000000
py 0 0.496781779 0.496781779 0.993563557 0.000000000
pz 0 0.503610361 0.503610361 1.007220723 0.000000000
sum over m 1.497551183 1.497551183 2.995102366 0.000000000
sum over m+mul 1.497551183 1.497551183 2.995102366 0.000000000
36 C Up spin Down spin Sum Diff
multiple
s 0 0.503141206 0.503141206 1.006282413 0.000000000
sum over m 0.503141206 0.503141206 1.006282413 0.000000000
sum over m+mul 0.503141206 0.503141206 1.006282413 0.000000000
px 0 0.497222026 0.497222026 0.994444052 0.000000000
py 0 0.504002077 0.504002077 1.008004154 0.000000000
pz 0 0.496838092 0.496838092 0.993676183 0.000000000
sum over m 1.498062195 1.498062195 2.996124389 0.000000000
sum over m+mul 1.498062195 1.498062195 2.996124389 0.000000000
37 C Up spin Down spin Sum Diff
multiple
s 0 0.502074198 0.502074198 1.004148397 0.000000000
sum over m 0.502074198 0.502074198 1.004148397 0.000000000
sum over m+mul 0.502074198 0.502074198 1.004148397 0.000000000
px 0 0.497275275 0.497275275 0.994550550 0.000000000
py 0 0.504160412 0.504160412 1.008320825 0.000000000
pz 0 0.497726247 0.497726247 0.995452493 0.000000000
sum over m 1.499161934 1.499161934 2.998323868 0.000000000
sum over m+mul 1.499161934 1.499161934 2.998323868 0.000000000
38 C Up spin Down spin Sum Diff
multiple
s 0 0.499211004 0.499211004 0.998422009 0.000000000
sum over m 0.499211004 0.499211004 0.998422009 0.000000000
sum over m+mul 0.499211004 0.499211004 0.998422009 0.000000000
px 0 0.495980155 0.495980155 0.991960310 0.000000000
py 0 0.493722507 0.493722507 0.987445014 0.000000000
pz 0 0.508629546 0.508629546 1.017259093 0.000000000
sum over m 1.498332208 1.498332208 2.996664417 0.000000000
sum over m+mul 1.498332208 1.498332208 2.996664417 0.000000000
39 C Up spin Down spin Sum Diff
multiple
s 0 0.496056031 0.496056031 0.992112062 0.000000000
sum over m 0.496056031 0.496056031 0.992112062 0.000000000
sum over m+mul 0.496056031 0.496056031 0.992112062 0.000000000
px 0 0.514553441 0.514553441 1.029106882 0.000000000
py 0 0.497038063 0.497038063 0.994076126 0.000000000
pz 0 0.496281556 0.496281556 0.992563111 0.000000000
sum over m 1.507873060 1.507873060 3.015746120 0.000000000
sum over m+mul 1.507873060 1.507873060 3.015746120 0.000000000
40 C Up spin Down spin Sum Diff
multiple
s 0 0.499243308 0.499243308 0.998486617 0.000000000
sum over m 0.499243308 0.499243308 0.998486617 0.000000000
sum over m+mul 0.499243308 0.499243308 0.998486617 0.000000000
px 0 0.495294581 0.495294581 0.990589162 0.000000000
py 0 0.493012125 0.493012125 0.986024251 0.000000000
pz 0 0.508679540 0.508679540 1.017359080 0.000000000
sum over m 1.496986246 1.496986246 2.993972493 0.000000000
sum over m+mul 1.496986246 1.496986246 2.993972493 0.000000000
41 C Up spin Down spin Sum Diff
multiple
s 0 0.499028134 0.499028134 0.998056269 0.000000000
sum over m 0.499028134 0.499028134 0.998056269 0.000000000
sum over m+mul 0.499028134 0.499028134 0.998056269 0.000000000
px 0 0.493876782 0.493876782 0.987753565 0.000000000
py 0 0.508653303 0.508653303 1.017306606 0.000000000
pz 0 0.495825745 0.495825745 0.991651490 0.000000000
sum over m 1.498355831 1.498355831 2.996711661 0.000000000
sum over m+mul 1.498355831 1.498355831 2.996711661 0.000000000
42 C Up spin Down spin Sum Diff
multiple
s 0 0.501954070 0.501954070 1.003908139 0.000000000
sum over m 0.501954070 0.501954070 1.003908139 0.000000000
sum over m+mul 0.501954070 0.501954070 1.003908139 0.000000000
px 0 0.504461584 0.504461584 1.008923169 0.000000000
py 0 0.497606024 0.497606024 0.995212048 0.000000000
pz 0 0.497793321 0.497793321 0.995586642 0.000000000
sum over m 1.499860929 1.499860929 2.999721858 0.000000000
sum over m+mul 1.499860929 1.499860929 2.999721858 0.000000000
43 C Up spin Down spin Sum Diff
multiple
s 0 0.502621370 0.502621370 1.005242739 0.000000000
sum over m 0.502621370 0.502621370 1.005242739 0.000000000
sum over m+mul 0.502621370 0.502621370 1.005242739 0.000000000
px 0 0.503993988 0.503993988 1.007987976 0.000000000
py 0 0.497331044 0.497331044 0.994662089 0.000000000
pz 0 0.497189869 0.497189869 0.994379738 0.000000000
sum over m 1.498514902 1.498514902 2.997029803 0.000000000
sum over m+mul 1.498514902 1.498514902 2.997029803 0.000000000
44 C Up spin Down spin Sum Diff
multiple
s 0 0.498246342 0.498246342 0.996492684 0.000000000
sum over m 0.498246342 0.498246342 0.996492684 0.000000000
sum over m+mul 0.498246342 0.498246342 0.996492684 0.000000000
px 0 0.494157695 0.494157695 0.988315391 0.000000000
py 0 0.509324308 0.509324308 1.018648616 0.000000000
pz 0 0.495872118 0.495872118 0.991744236 0.000000000
sum over m 1.499354122 1.499354122 2.998708243 0.000000000
sum over m+mul 1.499354122 1.499354122 2.998708243 0.000000000
45 C Up spin Down spin Sum Diff
multiple
s 0 0.495518240 0.495518240 0.991036481 0.000000000
sum over m 0.495518240 0.495518240 0.991036481 0.000000000
sum over m+mul 0.495518240 0.495518240 0.991036481 0.000000000
px 0 0.496573061 0.496573061 0.993146121 0.000000000
py 0 0.496492179 0.496492179 0.992984359 0.000000000
pz 0 0.514850351 0.514850351 1.029700702 0.000000000
sum over m 1.507915591 1.507915591 3.015831182 0.000000000
sum over m+mul 1.507915591 1.507915591 3.015831182 0.000000000
46 C Up spin Down spin Sum Diff
multiple
s 0 0.503250554 0.503250554 1.006501108 0.000000000
sum over m 0.503250554 0.503250554 1.006501108 0.000000000
sum over m+mul 0.503250554 0.503250554 1.006501108 0.000000000
px 0 0.496689994 0.496689994 0.993379987 0.000000000
py 0 0.496910807 0.496910807 0.993821614 0.000000000
pz 0 0.503856145 0.503856145 1.007712289 0.000000000
sum over m 1.497456945 1.497456945 2.994913890 0.000000000
sum over m+mul 1.497456945 1.497456945 2.994913890 0.000000000
47 C Up spin Down spin Sum Diff
multiple
s 0 0.498464496 0.498464496 0.996928993 0.000000000
sum over m 0.498464496 0.498464496 0.996928993 0.000000000
sum over m+mul 0.498464496 0.498464496 0.996928993 0.000000000
px 0 0.509200168 0.509200168 1.018400337 0.000000000
py 0 0.496273943 0.496273943 0.992547887 0.000000000
pz 0 0.493963165 0.493963165 0.987926330 0.000000000
sum over m 1.499437277 1.499437277 2.998874554 0.000000000
sum over m+mul 1.499437277 1.499437277 2.998874554 0.000000000
48 C Up spin Down spin Sum Diff
multiple
s 0 0.496931408 0.496931408 0.993862816 0.000000000
sum over m 0.496931408 0.496931408 0.993862816 0.000000000
sum over m+mul 0.496931408 0.496931408 0.993862816 0.000000000
px 0 0.496329282 0.496329282 0.992658564 0.000000000
py 0 0.514149458 0.514149458 1.028298916 0.000000000
pz 0 0.496476863 0.496476863 0.992953726 0.000000000
sum over m 1.506955603 1.506955603 3.013911206 0.000000000
sum over m+mul 1.506955603 1.506955603 3.013911206 0.000000000
49 C Up spin Down spin Sum Diff
multiple
s 0 0.498152030 0.498152030 0.996304059 0.000000000
sum over m 0.498152030 0.498152030 0.996304059 0.000000000
sum over m+mul 0.498152030 0.498152030 0.996304059 0.000000000
px 0 0.509424251 0.509424251 1.018848501 0.000000000
py 0 0.496057826 0.496057826 0.992115651 0.000000000
pz 0 0.493850884 0.493850884 0.987701768 0.000000000
sum over m 1.499332960 1.499332960 2.998665920 0.000000000
sum over m+mul 1.499332960 1.499332960 2.998665920 0.000000000
50 C Up spin Down spin Sum Diff
multiple
s 0 0.503518794 0.503518794 1.007037588 0.000000000
sum over m 0.503518794 0.503518794 1.007037588 0.000000000
sum over m+mul 0.503518794 0.503518794 1.007037588 0.000000000
px 0 0.496410320 0.496410320 0.992820640 0.000000000
py 0 0.496860286 0.496860286 0.993720571 0.000000000
pz 0 0.503783011 0.503783011 1.007566023 0.000000000
sum over m 1.497053617 1.497053617 2.994107234 0.000000000
sum over m+mul 1.497053617 1.497053617 2.994107234 0.000000000
51 C Up spin Down spin Sum Diff
multiple
s 0 0.495870569 0.495870569 0.991741138 0.000000000
sum over m 0.495870569 0.495870569 0.991741138 0.000000000
sum over m+mul 0.495870569 0.495870569 0.991741138 0.000000000
px 0 0.496584917 0.496584917 0.993169833 0.000000000
py 0 0.496389763 0.496389763 0.992779527 0.000000000
pz 0 0.514644723 0.514644723 1.029289447 0.000000000
sum over m 1.507619403 1.507619403 3.015238807 0.000000000
sum over m+mul 1.507619403 1.507619403 3.015238807 0.000000000
52 C Up spin Down spin Sum Diff
multiple
s 0 0.498600890 0.498600890 0.997201780 0.000000000
sum over m 0.498600890 0.498600890 0.997201780 0.000000000
sum over m+mul 0.498600890 0.498600890 0.997201780 0.000000000
px 0 0.493997079 0.493997079 0.987994159 0.000000000
py 0 0.509156230 0.509156230 1.018312460 0.000000000
pz 0 0.495747177 0.495747177 0.991494354 0.000000000
sum over m 1.498900486 1.498900486 2.997800972 0.000000000
sum over m+mul 1.498900486 1.498900486 2.997800972 0.000000000
53 C Up spin Down spin Sum Diff
multiple
s 0 0.502917055 0.502917055 1.005834110 0.000000000
sum over m 0.502917055 0.502917055 1.005834110 0.000000000
sum over m+mul 0.502917055 0.502917055 1.005834110 0.000000000
px 0 0.504005067 0.504005067 1.008010133 0.000000000
py 0 0.497254489 0.497254489 0.994508977 0.000000000
pz 0 0.497019519 0.497019519 0.994039037 0.000000000
sum over m 1.498279074 1.498279074 2.996558148 0.000000000
sum over m+mul 1.498279074 1.498279074 2.996558148 0.000000000
54 C Up spin Down spin Sum Diff
multiple
s 0 0.501861620 0.501861620 1.003723239 0.000000000
sum over m 0.501861620 0.501861620 1.003723239 0.000000000
sum over m+mul 0.501861620 0.501861620 1.003723239 0.000000000
px 0 0.504385437 0.504385437 1.008770875 0.000000000
py 0 0.497598693 0.497598693 0.995197386 0.000000000
pz 0 0.497764890 0.497764890 0.995529780 0.000000000
sum over m 1.499749020 1.499749020 2.999498041 0.000000000
sum over m+mul 1.499749020 1.499749020 2.999498041 0.000000000
55 C Up spin Down spin Sum Diff
multiple
s 0 0.499062028 0.499062028 0.998124055 0.000000000
sum over m 0.499062028 0.499062028 0.998124055 0.000000000
sum over m+mul 0.499062028 0.499062028 0.998124055 0.000000000
px 0 0.493542504 0.493542504 0.987085007 0.000000000
py 0 0.508731394 0.508731394 1.017462788 0.000000000
pz 0 0.495719798 0.495719798 0.991439596 0.000000000
sum over m 1.497993695 1.497993695 2.995987390 0.000000000
sum over m+mul 1.497993695 1.497993695 2.995987390 0.000000000
56 C Up spin Down spin Sum Diff
multiple
s 0 0.499813972 0.499813972 0.999627944 0.000000000
sum over m 0.499813972 0.499813972 0.999627944 0.000000000
sum over m+mul 0.499813972 0.499813972 0.999627944 0.000000000
px 0 0.495443042 0.495443042 0.990886083 0.000000000
py 0 0.493733996 0.493733996 0.987467992 0.000000000
pz 0 0.508315660 0.508315660 1.016631320 0.000000000
sum over m 1.497492698 1.497492698 2.994985396 0.000000000
sum over m+mul 1.497492698 1.497492698 2.994985396 0.000000000
57 C Up spin Down spin Sum Diff
multiple
s 0 0.495872565 0.495872565 0.991745131 0.000000000
sum over m 0.495872565 0.495872565 0.991745131 0.000000000
sum over m+mul 0.495872565 0.495872565 0.991745131 0.000000000
px 0 0.514719749 0.514719749 1.029439499 0.000000000
py 0 0.496424877 0.496424877 0.992849754 0.000000000
pz 0 0.496306789 0.496306789 0.992613577 0.000000000
sum over m 1.507451415 1.507451415 3.014902830 0.000000000
sum over m+mul 1.507451415 1.507451415 3.014902830 0.000000000
58 C Up spin Down spin Sum Diff
multiple
s 0 0.498743409 0.498743409 0.997486818 0.000000000
sum over m 0.498743409 0.498743409 0.997486818 0.000000000
sum over m+mul 0.498743409 0.498743409 0.997486818 0.000000000
px 0 0.495999158 0.495999158 0.991998315 0.000000000
py 0 0.493896641 0.493896641 0.987793281 0.000000000
pz 0 0.508880926 0.508880926 1.017761851 0.000000000
sum over m 1.498776724 1.498776724 2.997553448 0.000000000
sum over m+mul 1.498776724 1.498776724 2.997553448 0.000000000
59 C Up spin Down spin Sum Diff
multiple
s 0 0.501890157 0.501890157 1.003780314 0.000000000
sum over m 0.501890157 0.501890157 1.003780314 0.000000000
sum over m+mul 0.501890157 0.501890157 1.003780314 0.000000000
px 0 0.497390471 0.497390471 0.994780941 0.000000000
py 0 0.504223399 0.504223399 1.008446798 0.000000000
pz 0 0.497716346 0.497716346 0.995432691 0.000000000
sum over m 1.499330215 1.499330215 2.998660431 0.000000000
sum over m+mul 1.499330215 1.499330215 2.998660431 0.000000000
60 C Up spin Down spin Sum Diff
multiple
s 0 0.502045145 0.502045145 1.004090291 0.000000000
sum over m 0.502045145 0.502045145 1.004090291 0.000000000
sum over m+mul 0.502045145 0.502045145 1.004090291 0.000000000
px 0 0.497560778 0.497560778 0.995121556 0.000000000
py 0 0.504043142 0.504043142 1.008086284 0.000000000
pz 0 0.497435264 0.497435264 0.994870527 0.000000000
sum over m 1.499039184 1.499039184 2.998078368 0.000000000
sum over m+mul 1.499039184 1.499039184 2.998078368 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.00717797
Dx Dy Dz
Total -0.00474383 0.00093405 0.00530537
Core -3993.44915033 29.99487369 -805.64591100
Electron 3993.44440650 -29.99393964 805.65121637
Back ground 0.00000000 -0.00000000 0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
60
1 C -3.45975 0.71223 -4.17587 0.000618689138 0.047344384530 -0.022167560802
2 C -4.63970 1.44078 -3.72814 0.019353639214 0.038425912853 -0.024168160876
3 C -4.17340 2.64914 -3.01671 0.002484607964 -0.004711051399 -0.041442869534
4 C -2.71712 2.63783 -3.01734 -0.001755435973 -0.004032566194 -0.040042784975
5 C -2.26803 1.42282 -3.72893 -0.019018554776 0.038679006857 -0.023862054077
6 C -4.21253 -2.58327 -3.01960 0.005446770290 0.002620203212 -0.038744051539
7 C -4.65882 -1.36899 -3.73089 0.017186116574 -0.040264035025 -0.023606150857
8 C -3.46907 -0.66197 -4.17801 -0.000150757382 -0.043613164593 -0.023352015683
9 C -2.29023 -1.38629 -3.72899 -0.018132017861 -0.040068520749 -0.024196632669
10 C -2.75245 -2.59292 -3.01741 -0.005354648089 0.002333592734 -0.039929548949
11 C -6.94116 0.05339 -1.38546 -0.023785413526 -0.001307132604 -0.046605027163
12 C -6.48842 1.23310 -2.10383 -0.024535748539 -0.017846261462 -0.039939619561
13 C -5.78134 0.77169 -3.31304 -0.038283904653 -0.002065975293 0.001640721817
14 C -5.78870 -0.68434 -3.31378 -0.040807324726 0.003034226351 0.003062306974
15 C -6.50467 -1.13456 -2.10443 -0.023971525699 0.017683121168 -0.038523092379
16 C -4.85294 3.07180 0.48806 -0.035859312368 0.023169522185 -0.018822290170
17 C -4.12468 3.50538 -0.69960 -0.047226754982 0.024000053782 0.003226938054
18 C -4.84847 3.06734 -1.88104 -0.038165123519 0.024129347767 0.016716781100
19 C -6.06212 2.36282 -1.42738 0.003194733341 0.041461958497 0.003898909065
20 C -6.06394 2.36210 0.02794 0.003569419693 0.040834330133 -0.001015719961
21 C -0.82864 2.32416 0.02798 -0.003958688111 0.040989186049 -0.002252996738
22 C -0.83107 2.32488 -1.42866 -0.002286320671 0.041258253498 0.004630190063
23 C -2.03410 3.04854 -1.88170 0.038122739140 0.022929886476 0.014604166018
24 C -2.75176 3.49844 -0.70094 0.046477110830 0.022439877205 0.003309589222
25 C -2.03560 3.04360 0.48409 0.038574625093 0.023526139263 -0.017046723362
26 C -0.43997 -1.17957 -2.10599 0.024328972028 0.015688668181 -0.037617587804
27 C -1.14911 -0.72002 -3.31402 0.040424182236 0.004077034928 0.002290154546
28 C -1.13718 0.73625 -3.31311 0.038832656322 -0.001868429332 0.002090541501
29 C -0.42382 1.18630 -2.10273 0.023840924021 -0.017810069438 -0.040522981669
30 C 0.01172 0.00003 -1.38503 0.024042205930 -0.000190748655 -0.046499977585
31 C -4.21230 -2.58581 1.61962 0.001712311249 0.004645833843 0.040332839744
32 C -4.66235 -1.36996 2.33164 0.020015237024 -0.039013436602 0.023695182008
33 C -3.46988 -0.65903 2.77906 -0.000280835483 -0.047891173492 0.021661147830
34 C -2.28854 -1.38763 2.33141 -0.020208504517 -0.039198449797 0.023365698528
35 C -2.75599 -2.59765 1.61875 -0.001688655724 0.005954880918 0.041926727625
36 C -6.10043 -2.27391 -1.42633 0.004767428454 -0.041093386885 0.002054591883
37 C -6.09703 -2.27271 0.03017 0.002240613227 -0.041506726369 -0.004472885859
38 C -4.89414 -2.99686 0.48325 -0.038314410473 -0.022586799803 -0.014109669716
39 C -4.17545 -3.44594 -0.69664 -0.046807470804 -0.022739777180 -0.003131102764
40 C -4.89031 -2.99150 -1.88111 -0.040301240184 -0.023380136085 0.017155288008
41 C -6.48881 1.23117 0.70849 -0.024435694340 -0.015079357511 0.036562120859
42 C -5.77982 0.77236 1.91597 -0.040292970096 -0.003779367885 -0.001968681138
43 C -5.79282 -0.68318 1.91497 -0.038604829074 0.000962324251 -0.002146114514
44 C -6.50569 -1.13451 0.70414 -0.023481278956 0.017513744407 0.040913832248
45 C -6.94021 0.05143 -0.01338 -0.024159040820 0.000848744627 0.046259894317
46 C -2.71422 2.63243 1.62175 -0.007315623403 -0.000765581757 0.037865531971
47 C -2.26878 1.42029 2.33348 -0.017409516164 0.040246251102 0.023840621121
48 C -3.45947 0.71557 2.78090 0.000130402381 0.042239341036 0.023530678757
49 C -4.63834 1.43816 2.33078 0.017877283702 0.040474124276 0.024470044388
50 C -4.17691 2.64697 1.62294 0.006900348272 -0.002243175315 0.038525369973
51 C 0.01344 -0.00165 -0.01301 0.023853311528 0.001575772892 0.046650340030
52 C -0.43904 -1.18095 0.70482 0.023587684545 0.016817949438 0.040577488249
53 C -1.14655 -0.71871 1.91526 0.038172965817 0.000744226146 -0.002169660699
54 C -1.13888 0.73667 1.91591 0.041019701511 -0.003283734950 -0.002875616460
55 C -0.42313 1.18579 0.70697 0.024117695579 -0.017168914849 0.037831816280
56 C -2.07685 -3.01759 -1.88359 0.036732594866 -0.023580928361 0.017409686908
57 C -2.80281 -3.45482 -0.69865 0.046593081682 -0.024167334256 -0.002003063051
58 C -2.08055 -3.01574 0.48274 0.038847518221 -0.023582845422 -0.015939500249
59 C -0.86620 -2.31124 0.02824 -0.003091849505 -0.040856326335 -0.002581816803
60 C -0.86415 -2.31095 -1.42670 -0.003415679778 -0.040741869964 0.001725091397
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 C 0.71168750000000 0.05935250000000 0.65201083333333
2 C 0.61335833333333 0.12006500000000 0.68932166666667
3 C 0.65221666666667 0.22076166666667 0.74860750000000
4 C 0.77357333333333 0.21981916666667 0.74855500000000
5 C 0.81099750000000 0.11856833333333 0.68925583333333
6 C 0.64895583333333 0.78472750000000 0.74836666666667
7 C 0.61176500000000 0.88591750000000 0.68909250000000
8 C 0.71091083333333 0.94483583333333 0.65183250000000
9 C 0.80914750000000 0.88447583333333 0.68925083333333
10 C 0.77062916666667 0.78392333333333 0.74854916666667
11 C 0.42157000000000 0.00444916666667 0.88454500000000
12 C 0.45929833333333 0.10275833333333 0.82468083333333
13 C 0.51822166666667 0.06430750000000 0.72391333333333
14 C 0.51760833333333 0.94297166666667 0.72385166666667
15 C 0.45794416666667 0.90545333333333 0.82463083333333
16 C 0.59558833333333 0.25598333333333 0.04067166666667
17 C 0.65627666666667 0.29211500000000 0.94170000000000
18 C 0.59596083333333 0.25561166666667 0.84324666666667
19 C 0.49482333333333 0.19690166666667 0.88105166666667
20 C 0.49467166666667 0.19684166666667 0.00232833333333
21 C 0.93094666666667 0.19368000000000 0.00233166666667
22 C 0.93074416666667 0.19374000000000 0.88094500000000
23 C 0.83049166666667 0.25404500000000 0.84319166666667
24 C 0.77068666666667 0.29153666666667 0.94158833333333
25 C 0.83036666666667 0.25363333333333 0.04034083333333
26 C 0.96333583333333 0.90170250000000 0.82450083333333
27 C 0.90424083333333 0.93999833333333 0.72383166666667
28 C 0.90523500000000 0.06135416666667 0.72390750000000
29 C 0.96468166666667 0.09885833333333 0.82477250000000
30 C 0.00097666666667 0.00000250000000 0.88458083333333
31 C 0.64897500000000 0.78451583333333 0.13496833333333
32 C 0.61147083333333 0.88583666666667 0.19430333333333
33 C 0.71084333333333 0.94508083333333 0.23158833333333
34 C 0.80928833333333 0.88436416666667 0.19428416666667
35 C 0.77033416666667 0.78352916666667 0.13489583333333
36 C 0.49163083333333 0.81050750000000 0.88113916666667
37 C 0.49191416666667 0.81060750000000 0.00251416666667
38 C 0.59215500000000 0.75026166666667 0.04027083333333
39 C 0.65204583333333 0.71283833333333 0.94194666666667
40 C 0.59247416666667 0.75070833333333 0.84324083333333
41 C 0.45926583333333 0.10259750000000 0.05904083333333
42 C 0.51834833333333 0.06436333333333 0.15966416666667
43 C 0.51726500000000 0.94306833333333 0.15958083333333
44 C 0.45785916666667 0.90545750000000 0.05867833333333
45 C 0.42164916666667 0.00428583333333 0.99888500000000
46 C 0.77381500000000 0.21936916666667 0.13514583333333
47 C 0.81093500000000 0.11835750000000 0.19445666666667
48 C 0.71171083333333 0.05963083333333 0.23174166666667
49 C 0.61347166666667 0.11984666666667 0.19423166666667
50 C 0.65192416666667 0.22058083333333 0.13524500000000
51 C 0.00112000000000 0.99986250000000 0.99891583333333
52 C 0.96341333333333 0.90158750000000 0.05873500000000
53 C 0.90445416666667 0.94010750000000 0.15960500000000
54 C 0.90509333333333 0.06138916666667 0.15965916666667
55 C 0.96473916666667 0.09881583333333 0.05891416666667
56 C 0.82692916666667 0.74853416666667 0.84303416666667
57 C 0.76643250000000 0.71209833333333 0.94177916666667
58 C 0.82662083333333 0.74868833333333 0.04022833333333
59 C 0.92781666666667 0.80739666666667 0.00235333333333
60 C 0.92798750000000 0.80742083333333 0.88110833333333
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 154.435
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 154.435 0 154.435
readfile = 0 3.514 0 3.514
truncation = 0 0.000 0 0.000
MD_pac = 0 0.000 0 0.000
OutData = 0 1.383 0 1.383
DFT = 0 146.209 0 146.209
*** In DFT ***
Set_OLP_Kin = 0 5.453 0 5.453
Set_Nonlocal = 0 20.529 0 20.529
Set_ProExpn_VNA = 0 11.903 0 11.903
Set_Hamiltonian = 0 9.940 0 9.940
Poisson = 0 1.038 0 1.038
Diagonalization = 0 45.303 0 45.303
Mixing_DM = 0 8.922 0 8.922
Force = 0 5.944 0 5.944
Total_Energy = 0 26.183 0 26.183
Set_Aden_Grid = 0 0.251 0 0.251
Set_Orbitals_Grid = 0 0.440 0 0.440
Set_Density_Grid = 0 9.321 0 9.321
RestartFileDFT = 0 0.007 0 0.007
Mulliken_Charge = 0 0.006 0 0.006
FFT(2D)_Density = 0 0.777 0 0.777
Others = 0 0.192 0 0.192
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