Data Au6

PAR: Hosts in this parallel machine:
PAR: host no. 1 (hostid= 0) hostname= s04c3b06-gigabit1.sd

PAR: The above is the master task, TID = 0
PAR: host no. 2 (hostid= 1) hostname= s04c3b06-gigabit1.sd
PAR: This run contains 2 machines
PAR: Initialized libtos using MPI

PAR: Slave executable = dacapo.ftn
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
& This job was run on Fri Jul 8 13:44:39 2011
& This job was run on host: s04c3b06
& ============================================================ &
& &
& Welcome to: &
& &
& D A C A P O &
& &
& The plane wave - pseudopotential program &
& &
& Version: &
& $Name: dacapo-2.7.7 $ ($Date: 2004/11/19 13:51:35 $) &
& &
& ============================================================ &
& &
& Recent contributors: &
& &
& 2002- J. Rossmeisl (Electrostatic Decoupling) &
& 1999- A. Christensen (Fortran90 modularization, &
& netCDF interface ) &
& 1999- T. Bligaard (Fortran90) &
& 1996 Y. Morikawa (Constrained dynamics) &
& 1996 A.C.E.Madsen (MD min) &
& 1996- L.B.Hansen (core corr.) &
& 1996 L.Bengtsson (fast selfconsis. occ.s, &
& power expansion method) &
& 1995 J.J.Mortensen (selfconsis. GGA) &
& 1995- O.H.Nielsen (parallellization + opt.) &
& 1990- B.Hammer &
& &
&
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
FILE_IO: Reading netCDF formatted input from file: ./tmpRtBSFK

FILE_IO: Writing netCDF formatted output to file Au6-relax-1.nc
FILE_IO: Stopfilename: stop
Structure: lattice scaling factor = 1.00000000

Structure:-----------------------------------------------------------
Structure: unit cell A (lattice vectors columnwise) :
Structure: A1 A2 A3
Structure: x 20.00000000 0.00000000 0.00000000 Angstroem
Structure: y 0.00000000 18.00000000 0.00000000 Angstroem
Structure: z 0.00000000 0.00000000 15.00000000 Angstroem
Structure:-----------------------------------------------------------
Structure: reciprocal unit cell B (vectors columnwise, A B^t = 2 Pi)
Structure: B1 B2 B3
Structure: kx 0.31415927 0.00000000 0.00000000 1/Angstroem
Structure: ky 0.00000000 0.34906585 0.00000000 1/Angstroem
Structure: kz 0.00000000 0.00000000 0.41887902 1/Angstroem
Structure:-----------------------------------------------------------
Structure: Number of atoms (nions) : 6
Structure: Number of different atoms (nspec) : 1
Structure: Internal atom mapping: -> ALL INFO IN THIS FILE REFERS TO THIS ATOM
ORDER <-
Structure: atom# <-> (species, number)
Structure: 1 1 1
Structure: 2 1 2
Structure: 3 1 3
Structure: 4 1 4
Structure: 5 1 5
Structure: 6 1 6
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions in scaled coordinates (u,v,w)
<<
Structure: atom# Z u v w motion
constraints
Structure:-------------------------------------------------------------------------
Structure: 1 79 -0.00660105 -0.00064250 0.00004927 1.000 1.000
1.000
Structure: 2 79 -0.13902485 -0.01188817 0.00136387 1.000 1.000
1.000
Structure: 3 79 -0.06829745 -0.13874850 -0.00077220 1.000 1.000
1.000
Structure: 4 79 0.06724410 -0.12990611 -0.00168207 1.000 1.000
1.000
Structure: 5 79 0.12569405 0.00567561 -0.00271987 1.000 1.000
1.000
Structure: 6 79 0.00650000 -0.26277778 0.00000000 1.000 1.000
1.000
Structure:-------------------------------------------------------------------------
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions/velocities in cartesian coordinates
<<
Structure: atom# Z x y z initial velocity
Structure: [Angstroem] [Angstroem/fs]
Structure:-------------------------------------------------------------------------
Structure: 1 79 -0.13202100 -0.01156500 0.00073900 0.000 0.000
0.000
Structure: 2 79 -2.78049700 -0.21398700 0.02045800 0.000 0.000
0.000
Structure: 3 79 -1.36594900 -2.49747300 -0.01158300 0.000 0.000
0.000
Structure: 4 79 1.34488200 -2.33831000 -0.02523100 0.000 0.000
0.000
Structure: 5 79 2.51388100 0.10216100 -0.04079800 0.000 0.000
0.000
Structure: 6 79 0.13000000 -4.73000000 0.00000000 0.000 0.000
0.000
Structure:-------------------------------------------------------------------------
Structure:
Structure: Minimum distance between any two atoms (Angstroem) : 2.649
Structure: Minimum distance found between atom 1 and atom 5 (for box repetition
0 0 0)
Structure:
Structure: no spherical constrained pair was found
tmp_read: ------------------------- input summary -------------------------

tmp_read: nspin = 1 (spin polarized calc = 2)
tmp_read: nbands = 40 (bands in calculation)
tmp_read: iscxc = 3 [ XC Functional = PW91 (Perdew Wang 91) GGA]
tmp_read: nsymax = 6 (maximum number of symmetries applied)
tmp_read: idebug = 0 (debugging level)
tmp_read: ------------------------------------------------------------------
PAD: ecut (wave function cutoff) = 340.1000 eV

FFT: Double grid not used
PAD: ecut (wave function cutoff) = 340.1000 eV
PAD: ecut (dense grid cutoff) = 340.1000 eV
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(WaweFct): 122x110x 92
PAD: Number of G-vectors (ngdens) below 4*ecut : 615147
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(Density): 122x110x 92
PAD: Number of G-vectors (ngdens) below 4*ecut : 615147
FFT: Using default minimum soft grid (126x110x 96)
FFT: Using default minimum dense grid (126x110x 96)
SYM: There are 8 point operations in the lattice point group
SYM: There are 1 point operations in the space group
SYM: The identity: 1
SYM: Number of 2-fold operations: 0
SYM: Needed are 0 generators:
SYM: The inversion is not contained in the space group
SYM: The k-point set will be reduced via the time inversion symmetry
SYM:
KPT: KpointSetup % gridtype = MonkhorstPack
KPT: Using MonkhortsPack grid ( 1 1 2 )
KPT: k-points in the irreducible Brillouin zone (nkprun) : 1
KPT: ----------------------------------------------------------
KPT: k-point k-point in units of k-point
KPT: number B1 B2 B3 weigth
KPT: ----------------------------------------------------------
KPT: 1 0.000000 0.000000 -0.250000 1.000000
KPT: ----------------------------------------------------------
KPT:
KPT: Chadi-Cohen asymptotic error estimate: 0.000654344581
KPT: (see PRB 8, 5747 (1973); 13, 5188 (1976))
KPT: nkpmem : 1
Parallel : -- parallel configuration --
Parallel : There are 2 processors divided into 1 groups
Parallel : Processors per group : 2
Parallel : k-points per processor group : 1
Parallel : Each k-point is parallelized over 2 processors
PAD:
PAD: Nominal # of PW Average # of PW Max # of PW
PAD: for this cutoff in k-point set in k-point set
PAD: 76907.3729 76883.0000 76883
PAD:
PAD: Plane waves of E_kin below 25.00 Ryd = 340.10 eV accepted
PAD: Effective E_kin for plane waves 24.99 Ryd = 340.03 eV
call allocate_van_us_data
setuop:
setuop: ------ Task / iteration control ---------
setuop:
setuop: Ion dynamics type : Relaxation
setuop: Internal ion dynamics method: ConjugateGradient
setuop: dynamics time step = 1.000000 fs
setuop: ConvergenceControl - niter = 1000000 (max main loop iterations)
setuop: ConvergenceControl - uppcpu = 66.00 hours (cpu time hard limit)
setuop: ConvergenceControl - criteria for breaking electronic minimization:
setuop: ConvergenceControl - Absolute energy convergence = 0.10D-05
setuop: ConvergenceControl - Absolute density convergence = 0.10D-03
setuop: ConvergenceControl - Absolute occupation convergence = 0.10D-02
setuop: ConvergenceControl - Repeated convergences = 1
setuop: ConvergenceControl - Max absolute force change = 0.100000 eV/A
setuop: ConvergenceControl - Max relative force change = 0.050000
setuop: ConvergenceControl - criteria for stopping ionic motion:
setuop: ConvergenceControl - Max force below = 0.020000 eV/A
setuop: Using eigsolve to diag. the hamiltonian
setuop: Occupation statistics type = FermiDirac
setuop: FermiTemperature = 0.050000 eV
setuop: ndiapb = 2 (diagonalizations per band)
setuop: dipole correction: off
setuop:
setuop: ------ printout setup ---------
setuop:
setuop: Print spatial quantity: None
setuop: Electronic work function not printed
setuop: Atom projected DOS not printed
setuop:
setuop: ------ atomic characteristics -------
setuop:
setuop: ----------------------------------------------------------------
setuop: species chemical friction dynamic mass
setuop: number symbol [0..1] [u]
setuop: ----------------------------------------------------------------
setuop: 1 Au 0.500000 3.000000
setuop: ----------------------------------------------------------------
PSP: pseudo-potential file for species 1
:/gpfs/projects/uc02/psp/Au_us_gga.pseudo
============================================================
| PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 |
| pseudo potential version 7 0 0 |
------------------------------------------------------------
| Au (US s-loc) Perdew Wang 1991 EXCHANGE-CORR |
| Z(nuclear) = 79. Z(valence)( 1) = 11. |
| Non linear core correction included: yes |
| Core radius non lin core corr.(RPCOR) = 1.20000 a.u.|
| ATOMIC ENERGY = -101.676365574 Ry |
| Self consistent all electron atomic config: |
| INDEX ORBITAL OCCUPATION ENERGY(Ry) |
| 1 520 10.00 -0.665489336 |
| 2 600 0.00 -0.544435051 |
| 3 610 1.00 -0.134645046 |
| Radii for conservation of augmentation charge moments: |
| RINNER(a.u.) = 1.1000 1.1000 1.1000 1.1000 1.1000 |
| (see Phys Rev B 47 10142 (1993), Eq.28) |
| NEW GENERATION SCHEME: |
| Partial wave set used to generate projectors: |
| Number of radial partial waves (NBETA) = 3 |
| Number of radial gridpts per wave (KKBETA) = 747 |
| Pseudiz. radius for the local pspot (RCLOC) = 2.37 a.u.|
| Partial wave set for generating the pseudopot: |
| IBETA L EPSILON(Ry) RCUT(a.u.) |
| 1 1 -0.134646112 2.37 |
| 2 2 -0.665488058 2.00 |
| 3 2 0.000000000 2.00 |
============================================================
NCORE: 1 16.3748604113664094
Number of different projectors : 13
Number of projectors : 78
PSP: Valence-Z 11.0000
PSP: Core-alpha 369.8982
setuop: Unit cell is charge neutral
setuop: Unit cell contains: 66.000000 electrons
setuop:
setuop: netCDF output control
setuop: Output WaveFunction to NetCDF file
setuop: Output ChargeDensity to NetCDF file
setuop: Eff. Potential not written to NetCDF file
setuop: Electrostatic potential written to NetCDF file after convergence
setuop: Stress tensor is not written to NetCDF file
setuop: ----------------------------------------------------------------
WFG: wavefunction array type = complex*16
PAR: mstuop: done multicasting setup data 0.050 CPU seconds
density_mixing: Updating charge using Pulay mixing

density_mixing: ChargeMixing method : using default method
density_mixing: ChargeMixing method :
density_mixing: Pulay
density_mixing: noldrd = 10 (charge mixing history)
density_mixing: denmix = 0.100000 (Pulay mixing coefficient)
density_mixing: GvectorFactor 1.000000
density_mixing: Using linear mixing (No Kerker preconditioning)
DAM 76930 0.000375 0.339522 57.226775
WFG: could not read wave-function from netCDF set
WFG: assumes this is a new calculation
FFTW : Setup grid 1 126 110 96
NCORE: Warning : negative or imaginary core charge -0.341161768927847938E-02
0.373308016826794442E-12
WFG: 54 atomic wavefunctions used to initialize wavefunctions
WFG: Setup initial potential
WFG: Start loop over atoms
WFG: init wavefunction nsp = 1 natm = 1
------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 1 <<<<<<<<<<<<<<<<<<<<
------------------------------------------------------------------
0.373308016826794442E-12
damden: setup new d-matrix
TR2 -7644.854216 0.000000 -85.041386 -8060.990655 -2645.818810
0.000000 3034.829377 27.125872 0.000000 -85.041386 85.041386
8060.990655 -4040.025940 0.000000 -7644.854216 -7644.854216 0.000000
EIGSLV: Eigsolve was called with the following parameter:
EIGSLV: lgenev: T
EIGSLV: n: 38442
EIGSLV: m: 40
EIGSLV: ldpsi: 38442
EIGSLV: blocksize: 40
EIGSLV: maxiter: 2
EIGSLV: max subsp. dim: 80
EIGSLV: tolerance: 0.100000000000000005E-03
EIGSLV: par_proc.: 0
EIGSLV: par_pw_np: 2
EIGSLV: N_global: 76883
TR0 E(free) E(kin) E(pot) E(hac) E(xcc) E(vnl)
E(ewa) E(alp) E(eig) E(ext) E(zero) E(tot)
E(dipc)
EXC Exc_pz Exc_gga Exc_vwn Exc_pbe Exc_revPBE Exc_RPBE
TR1 -8348.920292 2188.415717 -85.041386 -8060.990655 -2645.818810
0.000000 3034.829377 27.125872 -704.066075 0.000000 -8348.920292
-8348.920292 0.000000
EXC -3984.538760 -4040.025940 -3986.166678 -4024.527588 -4029.567109
-4031.472820
TOT: CPU time Total energy
TOT: LDA GGA LDA
TOT: PerdewZunger PerdewWang91 VosWilNus
TOT: CPU time non-selfcons selfcons non-selfcons
TOT: seconds eV eV eV
DFT: CPU time Total energy
DFT: LDA GGA-II PBE revPBE
RPBE98
DFT: VoskoWilkNus PerdewWang91 PerdewBurkeE PBE_kap=1.245
PBE_0.804exp
DFT: CPU time non-selfcons selfcons non-selfcons non-selfcons non-
selfcons
DFT: seconds eV eV eV eV
eV
TOT: 547.3 -8293.4331 -8348.9203 -8295.0610
DFT: 547.3 -8295.0610 -8348.9203 -8333.4219 -8338.4615
-8340.3672
FOR: Ion F_x F_y F_z
FOR: # eV/A eV/A eV/A
FOR: 1 0.0197692 -0.2824739 0.0065124
FOR: 2 4.1062443 -2.0679927 -0.0587531
FOR: 3 0.2156523 0.0754197 -0.0007891
FOR: 4 -0.1657866 0.0785751 0.0040468
FOR: 5 -3.8073888 -2.5048930 0.0759422
FOR: 6 -0.2828128 4.4729929 -0.0699670
convergence:
convergence: Change in
convergence: Density Occup. Energy |F| dF/F |Abs.
force|
convergence: 0.000000 0.000000 -8348.920291645 7.885 1.000 7.885
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 4445.626734
TR1 -8346.549828 2188.887809 -57.071996 -8098.022910 -2645.072442
0.000000 3034.829377 27.125872 -665.409725 0.000000 -8346.549828
-8346.549828 0.000000
EXC -3984.559878 -4039.856869 -3986.364472 -4024.527588 -4029.567109
-4031.472820
TOT: 610.6 -8291.2528 -8346.5498 -8293.0574
DFT: 610.6 -8293.0574 -8346.5498 -8331.2205 -8336.2601
-8338.1658
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 4445.626734 0.000000 2.370463320 49.884 1.147 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 2736.674459
TR1 -8344.550492 2186.335590 19.128510 -8197.816425 -2643.594746
0.000000 3034.829377 27.125872 -565.094568 0.000000 -8344.550492
-8344.550492 0.000000
EXC -3983.849055 -4038.755519 -3985.573139 -4024.527588 -4029.567109
-4031.472820
TOT: 667.0 -8289.6440 -8344.5505 -8291.3681
DFT: 667.0 -8291.3681 -8344.5505 -8330.3226 -8335.3621
-8337.2678
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 2736.674459 0.000000 1.999336512 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 737.476151
TR1 -8344.510198 2183.485979 2.707725 -8185.512002 -2643.450255
0.000000 3034.829377 27.125872 -577.503190 0.000000 -8344.510198
-8344.510198 0.000000
EXC -3983.272151 -4038.152285 -3984.957837 -4024.527588 -4029.567109
-4031.472820
TOT: 723.3 -8289.6301 -8344.5102 -8291.3158
DFT: 723.3 -8291.3158 -8344.5102 -8330.8855 -8335.9250
-8337.8307
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 737.476151 0.000000 0.040293521 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 498.952508
TR1 -8344.265893 2181.678863 57.554037 -8265.610153 -2641.663521
0.000000 3034.829377 27.125872 -498.947468 0.000000 -8344.265893
-8344.265893 0.000000
EXC -3982.548334 -4037.102236 -3984.193843 -4024.527588 -4029.567109
-4031.472820
TOT: 779.7 -8289.7120 -8344.2659 -8291.3575
DFT: 779.7 -8291.3575 -8344.2659 -8331.6912 -8336.7308
-8338.6365
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 498.952508 0.000000 0.244305339 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 161.541374
TR1 -8344.255817 2180.149786 60.527397 -8270.102098 -2641.547956
0.000000 3034.829377 27.125872 -494.561011 0.000000 -8344.255816
-8344.255816 0.000000
EXC -3982.506929 -4037.037842 -3984.159051 -4024.527588 -4029.567109
-4031.472820
TOT: 836.1 -8289.7249 -8344.2558 -8291.3770
DFT: 836.1 -8291.3770 -8344.2558 -8331.7456 -8336.7851
-8338.6908
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 161.541374 0.000000 0.010076482 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 136.239397
TR1 -8344.140943 2180.874401 48.238977 -8256.913344 -2641.660720
0.000000 3034.829377 27.125872 -507.522126 0.000000 -8344.140943
-8344.140943 0.000000
EXC -3982.313064 -4036.868307 -3983.947568 -4024.527588 -4029.567109
-4031.472820
TOT: 892.5 -8289.5857 -8344.1409 -8291.2202
DFT: 892.5 -8291.2202 -8344.1409 -8331.8002 -8336.8397
-8338.7455
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 136.239397 0.000000 0.114873781 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 4.429973
TR1 -8344.141780 2180.778768 49.966014 -8258.631583 -2641.640195
0.000000 3034.829377 27.125872 -505.825250 0.000000 -8344.141780
-8344.141780 0.000000
EXC -3982.423318 -4036.977383 -3984.055945 -4024.527588 -4029.567109
-4031.472820
TOT: 948.9 -8289.5877 -8344.1418 -8291.2203
DFT: 948.9 -8291.2203 -8344.1418 -8331.6920 -8336.7315
-8338.6372
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 4.429973 0.000000 -0.000837695 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 2.926461
TR1 -8344.145445 2180.316181 52.930035 -8260.716961 -2641.663392
0.000000 3034.829377 27.125872 -503.720340 0.000000 -8344.145445
-8344.145445 0.000000
EXC -3982.660831 -4037.224032 -3984.288966 -4024.527588 -4029.567109
-4031.472820
TOT: 1005.4 -8289.5822 -8344.1454 -8291.2104
DFT: 1005.4 -8291.2104 -8344.1454 -8331.4490 -8336.4885
-8338.3942
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 2.926461 0.000000 -0.003664351 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 1.556560
TR1 -8344.146419 2180.546060 52.699969 -8261.254292 -2641.609302
0.000000 3034.829377 27.125872 -503.238073 0.000000 -8344.146419
-8344.146419 0.000000
EXC -3982.592655 -4037.146542 -3984.220255 -4024.527588 -4029.567109
-4031.472820
TOT: 1062.2 -8289.5925 -8344.1464 -8291.2201
DFT: 1062.2 -8291.2201 -8344.1464 -8331.5275 -8336.5670
-8338.4727
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 1.556560 0.000000 -0.000974109 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 1.205738
TR1 -8344.145864 2180.464114 53.849895 -8261.964862 -2641.625381
0.000000 3034.829377 27.125872 -502.510870 0.000000 -8344.145864
-8344.145864 0.000000
EXC -3982.672344 -4037.229693 -3984.299680 -4024.527588 -4029.567109
-4031.472820
TOT: 1118.6 -8289.5885 -8344.1459 -8291.2159
DFT: 1118.6 -8291.2159 -8344.1459 -8331.4438 -8336.4833
-8338.3890
FOR: 1 -1.1803653 16.2196633 0.2187101
FOR: 2 -17.0400355 8.2733173 0.2139601
FOR: 3 -14.3123889 -8.8528637 -0.1570405
FOR: 4 15.4511922 -6.9657000 -0.1817543
FOR: 5 16.0209585 9.8307783 -0.2411096
FOR: 6 1.0620691 -18.5214721 0.1437709
convergence: 1.205738 0.000000 0.000555130 0.000 0.000 43.491
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.164452
TR1 -8344.145776 2180.363130 54.287761 -8262.145482 -2641.636603
0.000000 3034.829377 27.125872 -502.318939 0.000000 -8344.145776
-8344.145776 0.000000
EXC -3982.718610 -4037.278628 -3984.345713 -4021.641310 -4026.560922
-4028.266019
TOT: 1191.3 -8289.5858 -8344.1458 -8291.2129
DFT: 1191.3 -8291.2129 -8344.1458 -8328.5085 -8333.4281
-8335.1332
FOR: 1 -0.0711456 0.2850325 -0.0039228
FOR: 2 0.2121114 -0.2120302 -0.0016126
FOR: 3 -0.3905707 -0.1428037 0.0140483
FOR: 4 0.4840489 -0.0542780 -0.0050737
FOR: 5 -0.1850554 -0.3083664 0.0041398
FOR: 6 -0.0390594 0.3984686 -0.0105993
convergence: 0.164452 0.000000 0.000087975 43.487 46.451 0.936
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.022558
TR1 -8344.145758 2180.404324 54.043772 -8261.927821 -2641.638266
0.000000 3034.829377 27.125872 -502.534919 0.000000 -8344.145758
-8344.145758 0.000000
EXC -3982.694641 -4037.254192 -3984.321705 -4021.616793 -4026.536235
-4028.241307
TOT: 1271.1 -8289.5862 -8344.1458 -8291.2133
DFT: 1271.1 -8291.2133 -8344.1458 -8328.5084 -8333.4278
-8335.1329
FOR: 1 -0.0712505 0.2495979 -0.0041135
FOR: 2 0.2237501 -0.2173419 -0.0020896
FOR: 3 -0.3633634 -0.1205889 0.0147855
FOR: 4 0.4515091 -0.0372012 -0.0051152
FOR: 5 -0.2016400 -0.3163699 0.0043706
FOR: 6 -0.0414685 0.4310073 -0.0105724
convergence: 0.022558 0.000000 0.000017907 0.074 0.080 0.919
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.007642
TR1 -8344.145754 2180.425071 54.030022 -8261.882615 -2641.640717
0.000000 3034.829377 27.125872 -502.577671 0.000000 -8344.145754
-8344.145754 0.000000
EXC -3982.691228 -4037.250913 -3984.318304 -4021.613466 -4026.532710
-4028.237783
TOT: 1350.7 -8289.5861 -8344.1458 -8291.2131
DFT: 1350.7 -8291.2131 -8344.1458 -8328.5083 -8333.4276
-8335.1326
FOR: 1 -0.0700794 0.2349883 -0.0035218
FOR: 2 0.2002360 -0.2053365 -0.0018872
FOR: 3 -0.3505204 -0.1149142 0.0145106
FOR: 4 0.4391845 -0.0325820 -0.0050183
FOR: 5 -0.1781397 -0.3008936 0.0035929
FOR: 6 -0.0395582 0.4008966 -0.0094973
convergence: 0.007642 0.000000 0.000003529 0.055 0.063 0.870
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.002895
TR1 -8344.145754 2180.452101 53.920837 -8261.738705 -2641.644578
0.000000 3034.829377 27.125872 -502.717720 0.000000 -8344.145754
-8344.145754 0.000000
EXC -3982.683083 -4037.243001 -3984.310135 -4021.605633 -4026.524783
-4028.229970
TOT: 1430.3 -8289.5858 -8344.1458 -8291.2129
DFT: 1430.3 -8291.2129 -8344.1458 -8328.5084 -8333.4275
-8335.1327
FOR: 1 -0.0708978 0.2467112 -0.0034100
FOR: 2 0.2139532 -0.2121356 -0.0020279
FOR: 3 -0.3603923 -0.1201034 0.0149297
FOR: 4 0.4497757 -0.0369718 -0.0049291
FOR: 5 -0.1912179 -0.3093464 0.0040650
FOR: 6 -0.0402624 0.4151755 -0.0096022
convergence: 0.002895 0.000000 0.000000133 0.033 0.036 0.901
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001900
TR1 -8344.145754 2180.451778 53.934076 -8261.753145 -2641.644363
0.000000 3034.829377 27.125872 -502.703495 0.000000 -8344.145754
-8344.145754 0.000000
EXC -3982.683947 -4037.243853 -3984.310999 -4021.606498 -4026.525660
-4028.230853
TOT: 1508.7 -8289.5858 -8344.1458 -8291.2129
DFT: 1508.7 -8291.2129 -8344.1458 -8328.5084 -8333.4276
-8335.1328
FOR: 1 -0.0713043 0.2474799 -0.0033564
FOR: 2 0.2110442 -0.2105133 -0.0021428
FOR: 3 -0.3612418 -0.1201110 0.0149166
FOR: 4 0.4500895 -0.0368456 -0.0049764
FOR: 5 -0.1888616 -0.3076995 0.0038579
FOR: 6 -0.0402439 0.4129132 -0.0094936
convergence: 0.001900 0.000000 -0.000000009 0.005 0.006 0.898
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001116
TR1 -8344.145752 2180.431620 54.012372 -8261.829771 -2641.643046
0.000000 3034.829377 27.125872 -502.628183 0.000000 -8344.145752
-8344.145752 0.000000
EXC -3982.692266 -4037.252226 -3984.319336 -4021.614824 -4026.533983
-4028.239139
TOT: 1588.4 -8289.5858 -8344.1458 -8291.2129
DFT: 1588.4 -8291.2129 -8344.1458 -8328.5084 -8333.4275
-8335.1327
FOR: 1 -0.0712609 0.2433139 -0.0033594
FOR: 2 0.2054960 -0.2065917 -0.0023878
FOR: 3 -0.3561287 -0.1182623 0.0147061
FOR: 4 0.4440941 -0.0349174 -0.0050709
FOR: 5 -0.1832405 -0.3030450 0.0031212
FOR: 6 -0.0397348 0.4030404 -0.0089701
convergence: 0.001116 0.000000 0.000001739 0.017 0.019 0.882
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000215
TR1 -8344.145752 2180.429138 54.023228 -8261.835714 -2641.643369
0.000000 3034.829377 27.125872 -502.621918 0.000000 -8344.145752
-8344.145752 0.000000
EXC -3982.692106 -4037.252071 -3984.319175 -4021.614674 -4026.533809
-4028.238975
TOT: 1668.0 -8289.5858 -8344.1458 -8291.2129
DFT: 1668.0 -8291.2129 -8344.1458 -8328.5084 -8333.4275
-8335.1327
FOR: 1 -0.0716114 0.2462384 -0.0033146
FOR: 2 0.2009335 -0.2041211 -0.0023761
FOR: 3 -0.3585558 -0.1196600 0.0147264
FOR: 4 0.4465868 -0.0359979 -0.0050501
FOR: 5 -0.1789806 -0.3001827 0.0029905
FOR: 6 -0.0394309 0.3976107 -0.0087772
convergence: 0.000215 0.000000 0.000000784 0.010 0.012 0.880
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000189
TR1 -8344.145752 2180.436332 53.995820 -8261.811283 -2641.643702
0.000000 3034.829377 27.125872 -502.646015 0.000000 -8344.145752
-8344.145752 0.000000
EXC -3982.688630 -4037.248535 -3984.315693 -4021.611140 -4026.530257
-4028.235426
TOT: 1745.5 -8289.5858 -8344.1458 -8291.2129
DFT: 1745.5 -8291.2129 -8344.1458 -8328.5084 -8333.4275
-8335.1326
FOR: 1 -0.0715208 0.2464804 -0.0032804
FOR: 2 0.2035648 -0.2058487 -0.0022769
FOR: 3 -0.3593274 -0.1197580 0.0148567
FOR: 4 0.4476936 -0.0362553 -0.0050124
FOR: 5 -0.1816019 -0.3022767 0.0032740
FOR: 6 -0.0395833 0.4016946 -0.0089213
convergence: 0.000189 0.000000 -0.000000033 0.006 0.007 0.885
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000009
TR1 -8344.145752 2180.436144 53.998414 -8261.814342 -2641.643616
0.000000 3034.829377 27.125872 -502.643042 0.000000 -8344.145752
-8344.145752 0.000000
EXC -3982.688875 -4037.248775 -3984.315940 -4021.611374 -4026.530485
-4028.235650
TOT: 1807.9 -8289.5859 -8344.1458 -8291.2129
DFT: 1807.9 -8291.2129 -8344.1458 -8328.5084 -8333.4275
-8335.1326
FOR: 1 -0.0715269 0.2464130 -0.0032880
FOR: 2 0.2040032 -0.2060388 -0.0023064
FOR: 3 -0.3592423 -0.1197437 0.0148498
FOR: 4 0.4476812 -0.0362947 -0.0050109
FOR: 5 -0.1820570 -0.3025186 0.0032686
FOR: 6 -0.0395907 0.4019730 -0.0089164
convergence: 0.000009 0.000000 -0.000000090 0.001 0.001 0.885
STEP,FORCE step size(A) ResidualForce(eV/A) Energy(eV)
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: The conjugate gradient algorithm reports its qualitative
ICGRAD: using a letter+number code in column: exit
ICGRAD: Meaning of letter codes:
ICGRAD: pc : exited with conjugated predictor step
ICGRAD: ps : exited with steepest descent predictor step
ICGRAD: pr : exited with predictor step (conjugation seq. was reset)
ICGRAD: pn : exited with predictor step in same direction
ICGRAD: c- : exited with a corrector step
ICGRAD: **!: coordinates was tampered outside ICGRAD
ICGRAD: Step in configuration space is: step * smove * |sdir|
ICGRAD: where sdir is teh conjugated force vector.
ICGRAD: Meaning of number codes:
ICGRAD: 00 : at start
ICGRAD: 01 : predictor step, following a corrector move
ICGRAD: 1* : step was a corrector move
ICGRAD: 12 : parabolic projected min with accept. stepsize
ICGRAD: 13 : cubic projected min with accept. stepsize
ICGRAD: 14 : parabolic limit of cubic projected min with accept. stepsize
ICGRAD: 2* : step was constrained by maximal step size
ICGRAD: 22 : parabolic fit, but step constrained
ICGRAD: 23 : cubic fit, but step constrained
ICGRAD: 24 : parabolic limit of cubic projected, but step constrained
ICGRAD: 3* : step was too large - new trial step
ICGRAD: 32 : parabolic fit, but found too small smove
ICGRAD: 33 : cubic fit, but found too small smove
ICGRAD: 34 : parabolic limit of cubic projected, but found too small smove
ICGRAD: 4* : force/fit was inconsistent - generate extra trial
ICGRAD: 41 : fit invalid; present x was preferred over x_try; step adjusted
ICGRAD: 42 : fit invalid; x_try was preferred over x; step adjusted
ICGRAD: -1 : ..not so good
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: Key quantities at initialization:
ICGRAD: + initial number of nonzero force components = 18
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: accepted trial step
validate corrector
ICGRAD: step energy |force| energy |force| exit
step smove sdir_rot DE(fit/re |s*f/f|
ICGRAD:
ICGRAD: 1 -8344.14575179 0.884985 0.00000000 0.000000 ps
00 0.0096 1.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.008477 0.884985 -8344.145752
Ion123 1 1 1 -0.00663531 -0.00051137 0.00004717 1.0 1.0 1.0
Ion123 2 2 1 -0.13892714 -0.01199781 0.00136239 1.0 1.0 1.0
Ion123 3 3 1 -0.06846951 -0.13881222 -0.00076272 1.0 1.0 1.0
Ion123 4 4 1 0.06745852 -0.12992543 -0.00168527 1.0 1.0 1.0
Ion123 5 5 1 0.12560685 0.00551462 -0.00271778 1.0 1.0 1.0
Ion123 6 6 1 0.00648104 -0.26256386 -0.00000569 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.373412933440810770E-12
TR1 -8344.242216 2179.790411 53.153195 -8261.811012 -2641.642334
0.000000 3035.638479 27.125872 -503.553222 0.000000 -8344.242216
-8344.242216 0.000000
EXC -3982.689598 -4037.249092 -3984.316646 -4021.611501 -4026.530371
-4028.235478
TOT: 1922.9 -8289.6827 -8344.2422 -8291.3098
DFT: 1922.9 -8291.3098 -8344.2422 -8328.6046 -8333.5235
-8335.2286
FOR: 1 -0.5581143 1.9286222 -0.0251642
FOR: 2 1.6718112 -1.6521757 -0.0198791
FOR: 3 -2.8512645 -0.9140194 0.1188082
FOR: 4 3.5487781 -0.2595433 -0.0364661
FOR: 5 -1.5019102 -2.4288250 0.0271498
FOR: 6 -0.3233510 3.3946990 -0.0759601
convergence: 0.000000 0.000000 -0.096464508 6.256 0.876 7.141
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 113.074846
TR1 -8344.187406 2179.985331 53.406501 -8262.147511 -2641.613393
0.000000 3035.638479 27.125872 -503.190853 0.000000 -8344.187406
-8344.187406 0.000000
EXC -3982.713984 -4037.237447 -3984.395335 -4021.611501 -4026.530371
-4028.235478
TOT: 1986.2 -8289.6639 -8344.1874 -8291.3453
DFT: 1986.2 -8291.3453 -8344.1874 -8328.5615 -8333.4803
-8335.1854
FOR: 1 0.0654635 -0.8497650 -0.0232985
FOR: 2 3.0452238 -1.3123125 -0.0467360
FOR: 3 1.2484976 0.4974957 0.0017705
FOR: 4 -1.3010473 0.3386898 0.0102001
FOR: 5 -3.1249048 -1.4299949 0.0483971
FOR: 6 -0.1887253 3.9720577 -0.0462668
convergence: 113.074846 0.000000 0.054810070 7.536 1.150 6.555
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 71.406134
TR1 -8344.153731 2180.726445 54.138700 -8262.908899 -2641.630445
0.000000 3035.638479 27.125872 -502.378738 0.000000 -8344.153731
-8344.153731 0.000000
EXC -3982.645722 -4037.190040 -3984.295797 -4021.611501 -4026.530371
-4028.235478
TOT: 2042.6 -8289.6094 -8344.1537 -8291.2595
DFT: 2042.6 -8291.2595 -8344.1537 -8328.5752 -8333.4941
-8335.1992
FOR: 1 0.0654635 -0.8497650 -0.0232985
FOR: 2 3.0452238 -1.3123125 -0.0467360
FOR: 3 1.2484976 0.4974957 0.0017705
FOR: 4 -1.3010473 0.3386898 0.0102001
FOR: 5 -3.1249048 -1.4299949 0.0483971
FOR: 6 -0.1887253 3.9720577 -0.0462668
convergence: 71.406134 0.000000 0.033674942 0.000 0.000 6.555
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 7.700798
TR1 -8344.150351 2180.514195 53.841437 -8262.559603 -2641.632271
0.000000 3035.638479 27.125872 -502.722828 0.000000 -8344.150351
-8344.150350 0.000000
EXC -3982.676775 -4037.223887 -3984.323417 -4021.611501 -4026.530371
-4028.235478
TOT: 2099.0 -8289.6032 -8344.1504 -8291.2499
DFT: 2099.0 -8291.2499 -8344.1504 -8328.5380 -8333.4568
-8335.1619
FOR: 1 0.0654635 -0.8497650 -0.0232985
FOR: 2 3.0452238 -1.3123125 -0.0467360
FOR: 3 1.2484976 0.4974957 0.0017705
FOR: 4 -1.3010473 0.3386898 0.0102001
FOR: 5 -3.1249048 -1.4299949 0.0483971
FOR: 6 -0.1887253 3.9720577 -0.0462668
convergence: 7.700798 0.000000 0.003380780 0.000 0.000 6.555
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 4.213712
TR1 -8344.152618 2180.401701 54.170514 -8262.812604 -2641.635311
0.000000 3035.638479 27.125872 -502.469055 0.000000 -8344.152618
-8344.152618 0.000000
EXC -3982.721767 -4037.278158 -3984.353972 -4021.611501 -4026.530371
-4028.235478
TOT: 2155.3 -8289.5962 -8344.1526 -8291.2284
DFT: 2155.3 -8291.2284 -8344.1526 -8328.4860 -8333.4048
-8335.1099
FOR: 1 0.0654635 -0.8497650 -0.0232985
FOR: 2 3.0452238 -1.3123125 -0.0467360
FOR: 3 1.2484976 0.4974957 0.0017705
FOR: 4 -1.3010473 0.3386898 0.0102001
FOR: 5 -3.1249048 -1.4299949 0.0483971
FOR: 6 -0.1887253 3.9720577 -0.0462668
convergence: 4.213712 0.000000 -0.002267803 0.000 0.000 6.555
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.945512
TR1 -8344.153802 2180.404556 54.373246 -8263.016776 -2641.636001
0.000000 3035.638479 27.125872 -502.265376 0.000000 -8344.153802
-8344.153802 0.000000
EXC -3982.720745 -4037.278845 -3984.349187 -4021.611501 -4026.530371
-4028.235478
TOT: 2211.8 -8289.5957 -8344.1538 -8291.2241
DFT: 2211.8 -8291.2241 -8344.1538 -8328.4865 -8333.4053
-8335.1104
FOR: 1 0.0654635 -0.8497650 -0.0232985
FOR: 2 3.0452238 -1.3123125 -0.0467360
FOR: 3 1.2484976 0.4974957 0.0017705
FOR: 4 -1.3010473 0.3386898 0.0102001
FOR: 5 -3.1249048 -1.4299949 0.0483971
FOR: 6 -0.1887253 3.9720577 -0.0462668
convergence: 0.945512 0.000000 -0.001183619 0.000 0.000 6.555
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 1.364076
TR1 -8344.152926 2180.347725 54.322721 -8262.983271 -2641.638106
0.000000 3035.638479 27.125872 -502.295900 0.000000 -8344.152926
-8344.152926 0.000000
EXC -3982.705405 -4037.263620 -3984.332656 -4021.611501 -4026.530371
-4028.235478
TOT: 2268.2 -8289.5947 -8344.1529 -8291.2220
DFT: 2268.2 -8291.2220 -8344.1529 -8328.5008 -8333.4197
-8335.1248
FOR: 1 0.0654635 -0.8497650 -0.0232985
FOR: 2 3.0452238 -1.3123125 -0.0467360
FOR: 3 1.2484976 0.4974957 0.0017705
FOR: 4 -1.3010473 0.3386898 0.0102001
FOR: 5 -3.1249048 -1.4299949 0.0483971
FOR: 6 -0.1887253 3.9720577 -0.0462668
convergence: 1.364076 0.000000 0.000875775 0.000 0.000 6.555
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.142166
TR1 -8344.152966 2180.343837 54.108326 -8262.752091 -2641.638912
0.000000 3035.638479 27.125872 -502.526314 0.000000 -8344.152966
-8344.152966 0.000000
EXC -3982.707946 -4037.266545 -3984.335012 -4021.628910 -4026.547472
-4028.252551
TOT: 2340.9 -8289.5944 -8344.1530 -8291.2214
DFT: 2340.9 -8291.2214 -8344.1530 -8328.5153 -8333.4339
-8335.1390
FOR: 1 -0.0411166 0.1838703 -0.0007267
FOR: 2 0.1389156 -0.1719448 -0.0009192
FOR: 3 -0.2875919 -0.1193362 0.0110807
FOR: 4 0.3511739 -0.0612531 -0.0043110
FOR: 5 -0.1040148 -0.2658749 0.0017010
FOR: 6 -0.0325882 0.2773954 -0.0072811
convergence: 0.142166 0.000000 -0.000039473 6.373 9.315 0.684
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.091365
TR1 -8344.152886 2180.411518 53.910981 -8262.575669 -2641.641249
0.000000 3035.638479 27.125872 -502.700319 0.000000 -8344.152886
-8344.152886 0.000000
EXC -3982.683810 -4037.242135 -3984.310842 -4021.604430 -4026.522889
-4028.227916
TOT: 2420.1 -8289.5946 -8344.1529 -8291.2216
DFT: 2420.1 -8291.2216 -8344.1529 -8328.5152 -8333.4336
-8335.1387
FOR: 1 -0.0588209 0.2159429 -0.0034503
FOR: 2 0.1972124 -0.1997667 -0.0021717
FOR: 3 -0.3025193 -0.1122862 0.0140744
FOR: 4 0.3814109 -0.0413190 -0.0063095
FOR: 5 -0.1765334 -0.2908727 0.0032551
FOR: 6 -0.0389336 0.3938724 -0.0090707
convergence: 0.091365 0.000000 0.000079544 0.163 0.202 0.808
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.004152
TR1 -8344.152892 2180.412572 53.965425 -8262.628656 -2641.640942
0.000000 3035.638479 27.125872 -502.647645 0.000000 -8344.152892
-8344.152892 0.000000
EXC -3982.686398 -4037.244741 -3984.313425 -4021.607036 -4026.525499
-4028.230541
TOT: 2499.7 -8289.5945 -8344.1529 -8291.2216
DFT: 2499.7 -8291.2216 -8344.1529 -8328.5152 -8333.4336
-8335.1387
FOR: 1 -0.0602550 0.2230360 -0.0034369
FOR: 2 0.1869799 -0.1908419 -0.0019965
FOR: 3 -0.3069371 -0.1117802 0.0143805
FOR: 4 0.3860033 -0.0389928 -0.0058132
FOR: 5 -0.1686118 -0.2804403 0.0031866
FOR: 6 -0.0387625 0.3826949 -0.0094141
convergence: 0.004152 0.000000 -0.000005849 0.024 0.030 0.798
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.005424
TR1 -8344.152889 2180.404014 53.983944 -8262.642789 -2641.640745
0.000000 3035.638479 27.125872 -502.633705 0.000000 -8344.152889
-8344.152889 0.000000
EXC -3982.689692 -4037.248132 -3984.316724 -4021.610428 -4026.528927
-4028.233972
TOT: 2581.7 -8289.5944 -8344.1529 -8291.2215
DFT: 2581.7 -8291.2215 -8344.1529 -8328.5152 -8333.4337
-8335.1387
FOR: 1 -0.0622995 0.2168745 -0.0034288
FOR: 2 0.1790475 -0.1876542 -0.0019365
FOR: 3 -0.3072658 -0.1079483 0.0144805
FOR: 4 0.3884716 -0.0336551 -0.0051199
FOR: 5 -0.1638049 -0.2761651 0.0032931
FOR: 6 -0.0375395 0.3836956 -0.0091299
convergence: 0.005424 0.000000 0.000002941 0.014 0.018 0.793
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001327
TR1 -8344.152888 2180.402252 53.969232 -8262.627178 -2641.640830
0.000000 3035.638479 27.125872 -502.649231 0.000000 -8344.152888
-8344.152888 0.000000
EXC -3982.689612 -4037.248085 -3984.316641 -4021.610372 -4026.528882
-4028.233925
TOT: 2662.9 -8289.5944 -8344.1529 -8291.2214
DFT: 2662.9 -8291.2214 -8344.1529 -8328.5152 -8333.4337
-8335.1387
FOR: 1 -0.0630902 0.2131517 -0.0035651
FOR: 2 0.1812059 -0.1905274 -0.0019839
FOR: 3 -0.3069960 -0.1071585 0.0144577
FOR: 4 0.3893711 -0.0323245 -0.0050194
FOR: 5 -0.1661302 -0.2793959 0.0032371
FOR: 6 -0.0373056 0.3880951 -0.0091013
convergence: 0.001327 0.000000 0.000000855 0.008 0.010 0.797
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000408
TR1 -8344.152888 2180.398107 53.980450 -8262.636743 -2641.640743
0.000000 3035.638479 27.125872 -502.639752 0.000000 -8344.152888
-8344.152888 0.000000
EXC -3982.690882 -4037.249397 -3984.317912 -4021.611679 -4026.530209
-4028.235248
TOT: 2751.4 -8289.5944 -8344.1529 -8291.2214
DFT: 2751.4 -8291.2214 -8344.1529 -8328.5152 -8333.4337
-8335.1387
FOR: 1 -0.0638525 0.2119222 -0.0035394
FOR: 2 0.1798329 -0.1912826 -0.0020258
FOR: 3 -0.3084044 -0.1071840 0.0144214
FOR: 4 0.3913590 -0.0315127 -0.0049116
FOR: 5 -0.1641833 -0.2808029 0.0030423
FOR: 6 -0.0370543 0.3865241 -0.0090210
convergence: 0.000408 0.000000 0.000000501 0.004 0.006 0.797
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000043
TR1 -8344.152887 2180.396563 53.983850 -8262.639555 -2641.640733
0.000000 3035.638479 27.125872 -502.636951 0.000000 -8344.152887
-8344.152887 0.000000
EXC -3982.691188 -4037.249722 -3984.318218 -4021.612001 -4026.530541
-4028.235578
TOT: 2835.7 -8289.5944 -8344.1529 -8291.2214
DFT: 2835.7 -8291.2214 -8344.1529 -8328.5152 -8333.4337
-8335.1387
FOR: 1 -0.0638672 0.2114095 -0.0035566
FOR: 2 0.1785344 -0.1904872 -0.0019475
FOR: 3 -0.3081353 -0.1068825 0.0144479
FOR: 4 0.3911459 -0.0312522 -0.0047842
FOR: 5 -0.1629630 -0.2802743 0.0029827
FOR: 6 -0.0369132 0.3861292 -0.0089280
convergence: 0.000043 0.000000 0.000000286 0.002 0.003 0.796
cubfit_2pt: f0 df0 f1 df1 ::
parfit cubfit icase smove DE
cubfit_2pt: -8344.14575179 0.007502 -8344.15288734 0.006739 :: -8344.1458
-0.0075 0.0004 0.0000 -8344.1458 -0.0075 0.0003 0.0000 22 4.0000
-0.0239
ICGRAD: 2 -8344.14575179 0.884985 -8344.15288734 0.795727 c-
22 0.0096 4.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.025432 0.795727 -8344.152887
Ion123 1 1 1 -0.00673808 -0.00011797 0.00004087 1.0 1.0 1.0
Ion123 2 2 1 -0.13863402 -0.01232676 0.00135798 1.0 1.0 1.0
Ion123 3 3 1 -0.06898569 -0.13900340 -0.00073427 1.0 1.0 1.0
Ion123 4 4 1 0.06810177 -0.12998337 -0.00169487 1.0 1.0 1.0
Ion123 5 5 1 0.12534526 0.00503165 -0.00271152 1.0 1.0 1.0
Ion123 6 6 1 0.00642415 -0.26192211 -0.00002278 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.371232294537438871E-12
TR1 -8344.969452 2177.963143 51.409996 -8262.626841 -2641.623734
0.000000 3038.155652 27.125872 -506.000402 0.000000 -8344.969452
-8344.969452 0.000000
EXC -3982.677268 -4037.235751 -3984.304221 -4021.597429 -4026.515555
-4028.220502
TOT: 2950.7 -8290.4110 -8344.9695 -8292.0379
DFT: 2950.7 -8292.0379 -8344.9695 -8329.3311 -8334.2493
-8335.9542
FOR: 1 -1.5326653 5.2611581 -0.0579562
FOR: 2 4.5604065 -4.5292756 -0.0473917
FOR: 3 -7.7993428 -2.4784876 0.2666771
FOR: 4 9.6900666 -0.6596267 -0.1306545
FOR: 5 -4.1086506 -6.6555552 0.0802408
FOR: 6 -0.8705669 9.3196368 -0.2077976
convergence: 0.000000 0.000000 -0.816564670 18.739 0.959 19.534
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 1007.229845
TR1 -8344.437335 2178.978623 51.511024 -8263.330139 -2641.462734
0.000000 3038.155652 27.125872 -504.925985 0.000000 -8344.437335
-8344.437335 0.000000
EXC -3982.877667 -4037.294673 -3984.718404 -4021.597429 -4026.515555
-4028.220502
TOT: 3022.8 -8290.0203 -8344.4373 -8291.8611
DFT: 3022.8 -8291.8611 -8344.4373 -8328.7401 -8333.6582
-8335.3632
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 1007.229845 0.000000 0.532117151 23.709 2.712 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 638.356049
TR1 -8344.168382 2181.244039 53.577318 -8265.360101 -2641.569693
0.000000 3038.155652 27.125872 -502.520112 0.000000 -8344.168382
-8344.168382 0.000000
EXC -3982.575022 -4037.053169 -3984.306143 -4021.597429 -4026.515555
-4028.220502
TOT: 3079.2 -8289.6902 -8344.1684 -8291.4214
DFT: 3079.2 -8291.4214 -8344.1684 -8328.7126 -8333.6308
-8335.3357
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 638.356049 0.000000 0.268952821 0.000 0.000 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 68.551332
TR1 -8344.142065 2180.748827 52.864129 -8264.475159 -2641.580777
0.000000 3038.155652 27.125872 -503.367653 0.000000 -8344.142065
-8344.142065 0.000000
EXC -3982.660176 -4037.150069 -3984.379219 -4021.597429 -4026.515555
-4028.220502
TOT: 3135.6 -8289.6522 -8344.1421 -8291.3712
DFT: 3135.6 -8291.3712 -8344.1421 -8328.5894 -8333.5076
-8335.2125
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 68.551332 0.000000 0.026316654 0.000 0.000 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 37.530967
TR1 -8344.162955 2180.329839 54.198141 -8265.462293 -2641.606962
0.000000 3038.155652 27.125872 -502.375223 0.000000 -8344.162955
-8344.162955 0.000000
EXC -3982.791769 -4037.324197 -3984.456719 -4021.597429 -4026.515555
-4028.220502
TOT: 3192.0 -8289.6305 -8344.1630 -8291.2955
DFT: 3192.0 -8291.2955 -8344.1630 -8328.4362 -8333.3543
-8335.0593
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 37.530967 0.000000 -0.020889404 0.000 0.000 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 8.524613
TR1 -8344.178461 2180.276100 55.047826 -8266.249941 -2641.616387
0.000000 3038.155652 27.125872 -501.593656 0.000000 -8344.178461
-8344.178461 0.000000
EXC -3982.804104 -4037.353958 -3984.442221 -4021.597429 -4026.515555
-4028.220502
TOT: 3248.5 -8289.6286 -8344.1785 -8291.2667
DFT: 3248.5 -8291.2667 -8344.1785 -8328.4219 -8333.3401
-8335.0450
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 8.524613 0.000000 -0.015505755 0.000 0.000 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 11.615132
TR1 -8344.170538 2180.091506 54.875984 -8266.121394 -2641.623985
0.000000 3038.155652 27.125872 -501.706683 0.000000 -8344.170538
-8344.170538 0.000000
EXC -3982.760919 -4037.314253 -3984.389353 -4021.597429 -4026.515555
-4028.220502
TOT: 3305.1 -8289.6172 -8344.1705 -8291.2456
DFT: 3305.1 -8291.2456 -8344.1705 -8328.4537 -8333.3718
-8335.0768
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 11.615132 0.000000 0.007922487 0.000 0.000 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 1.305995
TR1 -8344.170320 2180.144384 54.363352 -8265.586429 -2641.626791
0.000000 3038.155652 27.125872 -502.238624 0.000000 -8344.170320
-8344.170320 0.000000
EXC -3982.750247 -4037.304438 -3984.377420 -4021.597429 -4026.515555
-4028.220502
TOT: 3361.5 -8289.6161 -8344.1703 -8291.2433
DFT: 3361.5 -8291.2433 -8344.1703 -8328.4633 -8333.3814
-8335.0864
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 1.305995 0.000000 0.000218236 0.000 0.000 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.545409
TR1 -8344.169922 2180.299730 53.733329 -8265.008521 -2641.632259
0.000000 3038.155652 27.125872 -502.810665 0.000000 -8344.169922
-8344.169922 0.000000
EXC -3982.692254 -4037.245870 -3984.319173 -4021.597429 -4026.515555
-4028.220502
TOT: 3418.0 -8289.6163 -8344.1699 -8291.2432
DFT: 3418.0 -8291.2432 -8344.1699 -8328.5215 -8333.4396
-8335.1446
FOR: 1 0.3454318 -2.8715415 -0.0291129
FOR: 2 2.1699938 -0.0833193 -0.0451771
FOR: 3 4.3360286 1.5721557 -0.0728719
FOR: 4 -4.7822196 0.9129097 0.0394452
FOR: 5 -2.7326297 0.5398098 0.0425132
FOR: 6 -0.0135631 3.2554596 -0.0258615
convergence: 0.545409 0.000000 0.000398306 0.000 0.000 8.742
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.050341
TR1 -8344.169930 2180.327872 53.828470 -8265.116217 -2641.632149
0.000000 3038.155652 27.125872 -502.703088 0.000000 -8344.169930
-8344.169930 0.000000
EXC -3982.686623 -4037.240064 -3984.313507 -4021.601436 -4026.517971
-4028.222670
TOT: 3490.7 -8289.6165 -8344.1699 -8291.2434
DFT: 3490.7 -8291.2434 -8344.1699 -8328.5313 -8333.4478
-8335.1525
FOR: 1 -0.0355184 0.1600804 -0.0054819
FOR: 2 0.1334217 -0.1478151 -0.0005236
FOR: 3 -0.1773654 -0.0911415 0.0154478
FOR: 4 0.2377763 -0.0447602 -0.0013107
FOR: 5 -0.1298123 -0.2167587 0.0018209
FOR: 6 -0.0360331 0.3472847 -0.0110539
convergence: 0.050341 0.000000 -0.000008755 8.863 14.961 0.592
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.049433
TR1 -8344.169897 2180.307013 53.896593 -8265.171196 -2641.631344
0.000000 3038.155652 27.125872 -502.648881 0.000000 -8344.169897
-8344.169897 0.000000
EXC -3982.697674 -4037.251378 -3984.324594 -4021.612784 -4026.529423
-4028.234119
TOT: 3570.3 -8289.6162 -8344.1699 -8291.2431
DFT: 3570.3 -8291.2431 -8344.1699 -8328.5313 -8333.4479
-8335.1526
FOR: 1 -0.0360354 0.1342003 -0.0040353
FOR: 2 0.1020729 -0.1348121 -0.0000291
FOR: 3 -0.1698649 -0.0806645 0.0136196
FOR: 4 0.2314913 -0.0349830 -0.0027042
FOR: 5 -0.1043508 -0.2017344 0.0025439
FOR: 6 -0.0304487 0.3271502 -0.0091080
convergence: 0.049433 0.000000 0.000033633 0.059 0.108 0.546
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.009469
TR1 -8344.169896 2180.303543 53.849877 -8265.123492 -2641.631557
0.000000 3038.155652 27.125872 -502.696370 0.000000 -8344.169896
-8344.169896 0.000000
EXC -3982.696731 -4037.250550 -3984.323627 -4021.611877 -4026.528560
-4028.233225
TOT: 3650.0 -8289.6161 -8344.1699 -8291.2430
DFT: 3650.0 -8291.2430 -8344.1699 -8328.5312 -8333.4479
-8335.1526
FOR: 1 -0.0418136 0.1280264 -0.0041193
FOR: 2 0.1131539 -0.1482208 -0.0006297
FOR: 3 -0.1779928 -0.0776322 0.0136157
FOR: 4 0.2464153 -0.0265440 -0.0036351
FOR: 5 -0.1188293 -0.2172767 0.0027786
FOR: 6 -0.0307623 0.3593514 -0.0092763
convergence: 0.009469 0.000000 0.000001080 0.047 0.081 0.586
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.003543
TR1 -8344.169892 2180.292797 53.892078 -8265.160982 -2641.631157
0.000000 3038.155652 27.125872 -502.659277 0.000000 -8344.169892
-8344.169892 0.000000
EXC -3982.701123 -4037.255061 -3984.328018 -4021.616363 -4026.533101
-4028.237749
TOT: 3729.6 -8289.6160 -8344.1699 -8291.2428
DFT: 3729.6 -8291.2428 -8344.1699 -8328.5312 -8333.4479
-8335.1526
FOR: 1 -0.0398138 0.1152552 -0.0037505
FOR: 2 0.1023410 -0.1425859 -0.0006000
FOR: 3 -0.1671797 -0.0739589 0.0129199
FOR: 4 0.2326639 -0.0244741 -0.0034127
FOR: 5 -0.1065026 -0.2098181 0.0023177
FOR: 6 -0.0288434 0.3364607 -0.0085805
convergence: 0.003543 0.000000 0.000003077 0.037 0.067 0.551
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000379
TR1 -8344.169892 2180.284072 53.909354 -8265.175842 -2641.631025
0.000000 3038.155652 27.125872 -502.644549 0.000000 -8344.169892
-8344.169892 0.000000
EXC -3982.702987 -4037.257002 -3984.329882 -4021.618289 -4026.535069
-4028.239703
TOT: 3809.4 -8289.6159 -8344.1699 -8291.2428
DFT: 3809.4 -8291.2428 -8344.1699 -8328.5312 -8333.4480
-8335.1526
FOR: 1 -0.0402439 0.1175242 -0.0036516
FOR: 2 0.1005168 -0.1445579 -0.0004527
FOR: 3 -0.1732278 -0.0763739 0.0131258
FOR: 4 0.2392028 -0.0260451 -0.0033292
FOR: 5 -0.1026928 -0.2152635 0.0021075
FOR: 6 -0.0287661 0.3361537 -0.0083823
convergence: 0.000379 0.000000 0.000000778 0.012 0.022 0.558
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000449
TR1 -8344.169891 2180.287386 53.895132 -8265.162945 -2641.631194
0.000000 3038.155652 27.125872 -502.657276 0.000000 -8344.169891
-8344.169891 0.000000
EXC -3982.701247 -4037.255252 -3984.328140 -4021.616532 -4026.533313
-4028.237942
TOT: 3888.1 -8289.6159 -8344.1699 -8291.2428
DFT: 3888.1 -8291.2428 -8344.1699 -8328.5312 -8333.4480
-8335.1526
FOR: 1 -0.0389979 0.1169543 -0.0039325
FOR: 2 0.1013280 -0.1439127 -0.0005269
FOR: 3 -0.1704048 -0.0764051 0.0132093
FOR: 4 0.2349678 -0.0274617 -0.0031152
FOR: 5 -0.1027422 -0.2148583 0.0020195
FOR: 6 -0.0287609 0.3344128 -0.0084870
convergence: 0.000449 0.000000 0.000000582 0.006 0.011 0.554
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000057
TR1 -8344.169891 2180.288726 53.885684 -8265.153750 -2641.631303
0.000000 3038.155652 27.125872 -502.666362 0.000000 -8344.169891
-8344.169891 0.000000
EXC -3982.700454 -4037.254467 -3984.327346 -4021.615744 -4026.532528
-4028.237157
TOT: 3957.0 -8289.6159 -8344.1699 -8291.2428
DFT: 3957.0 -8291.2428 -8344.1699 -8328.5312 -8333.4480
-8335.1526
FOR: 1 -0.0388297 0.1173129 -0.0039764
FOR: 2 0.1025388 -0.1440979 -0.0006759
FOR: 3 -0.1707592 -0.0768124 0.0132325
FOR: 4 0.2350305 -0.0281126 -0.0031755
FOR: 5 -0.1035822 -0.2154548 0.0021121
FOR: 6 -0.0289108 0.3343313 -0.0085250
convergence: 0.000057 0.000000 -0.000000335 0.002 0.003 0.555
ICGRAD: 3 -8344.16989146 0.554688 0.00000000 0.000000 pn
01 0.0383 1.0000 0.0000 -0.0097 0.9757
STEP,FORCE 0.033909 0.554688 -8344.169891
Ion123 1 1 1 -0.00687511 0.00040657 0.00003247 1.0 1.0 1.0
Ion123 2 2 1 -0.13824319 -0.01276535 0.00135208 1.0 1.0 1.0
Ion123 3 3 1 -0.06967393 -0.13925829 -0.00069633 1.0 1.0 1.0
Ion123 4 4 1 0.06895944 -0.13006063 -0.00170767 1.0 1.0 1.0
Ion123 5 5 1 0.12499648 0.00438768 -0.00270317 1.0 1.0 1.0
Ion123 6 6 1 0.00634830 -0.26106644 -0.00004555 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.372841358637196275E-12
TR1 -8345.591604 2176.740819 50.305702 -8265.142323 -2641.600162
0.000000 3041.714958 27.125872 -507.689948 0.000000 -8345.591604
-8345.591604 0.000000
EXC -3982.675119 -4037.229525 -3984.301962 -4021.589992 -4026.506322
-4028.210849
TOT: 4072.1 -8291.0372 -8345.5916 -8292.6640
DFT: 4072.1 -8292.6640 -8345.5916 -8329.9521 -8334.8684
-8336.5729
FOR: 1 -2.0032848 6.8411274 -0.0764667
FOR: 2 5.9173974 -5.9282443 -0.0573812
FOR: 3 -10.1327442 -3.2523316 0.3659894
FOR: 4 12.6227111 -0.8924283 -0.1830514
FOR: 5 -5.3164676 -8.6849395 0.1017028
FOR: 6 -1.1682634 12.1629939 -0.2712535
convergence: 0.000000 0.000000 -1.421712091 24.904 0.979 25.448
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 1769.713468
TR1 -8344.664067 2178.352166 50.043407 -8265.902691 -2641.351366
0.000000 3041.714958 27.125872 -506.250839 0.000000 -8344.664067
-8344.664067 0.000000
EXC -3982.999962 -4037.377345 -3984.924187 -4021.589992 -4026.506322
-4028.210849
TOT: 4135.4 -8290.2867 -8344.6641 -8292.2109
DFT: 4135.4 -8292.2109 -8344.6641 -8328.8767 -8333.7930
-8335.4976
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 1769.713468 0.000000 0.927536653 32.349 2.958 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 1132.475361
TR1 -8344.192337 2181.633457 53.070988 -8268.850682 -2641.519677
0.000000 3041.714958 27.125872 -502.662808 0.000000 -8344.192337
-8344.192337 0.000000
EXC -3982.554336 -4036.994757 -3984.326555 -4021.589992 -4026.506322
-4028.210849
TOT: 4191.7 -8289.7519 -8344.1923 -8291.5241
DFT: 4191.7 -8291.5241 -8344.1923 -8328.7876 -8333.7039
-8335.4084
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 1132.475361 0.000000 0.471730303 0.000 0.000 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 133.654690
TR1 -8344.128019 2180.941271 52.036650 -8267.570857 -2641.535000
0.000000 3041.714958 27.125872 -503.862991 0.000000 -8344.128019
-8344.128019 0.000000
EXC -3982.674642 -4037.127963 -3984.434550 -4021.589992 -4026.506322
-4028.210849
TOT: 4248.1 -8289.6747 -8344.1280 -8291.4346
DFT: 4248.1 -8291.4346 -8344.1280 -8328.5900 -8333.5064
-8335.2109
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 133.654690 0.000000 0.064317896 0.000 0.000 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 68.656063
TR1 -8344.164501 2180.257515 53.952180 -8268.980612 -2641.572087
0.000000 3041.714958 27.125872 -502.452633 0.000000 -8344.164501
-8344.164501 0.000000
EXC -3982.854345 -4037.359755 -3984.547307 -4021.589992 -4026.506322
-4028.210849
TOT: 4304.6 -8289.6591 -8344.1645 -8291.3521
DFT: 4304.6 -8291.3521 -8344.1645 -8328.3947 -8333.3111
-8335.0156
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 68.656063 0.000000 -0.036482170 0.000 0.000 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 17.758646
TR1 -8344.200591 2180.127052 55.379660 -8270.246113 -2641.591888
0.000000 3041.714958 27.125872 -501.203420 0.000000 -8344.200591
-8344.200591 0.000000
EXC -3982.886871 -4037.425937 -3984.532583 -4021.589992 -4026.506322
-4028.210849
TOT: 4361.0 -8289.6615 -8344.2006 -8291.3072
DFT: 4361.0 -8291.3072 -8344.2006 -8328.3646 -8333.2810
-8334.9855
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 17.758646 0.000000 -0.036090263 0.000 0.000 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 22.852477
TR1 -8344.183634 2179.884801 55.057620 -8269.976657 -2641.605408
0.000000 3041.714958 27.125872 -501.442399 0.000000 -8344.183634
-8344.183634 0.000000
EXC -3982.815606 -4037.361837 -3984.444615 -4021.589992 -4026.506322
-4028.210849
TOT: 4417.4 -8289.6374 -8344.1836 -8291.2664
DFT: 4417.4 -8291.2664 -8344.1836 -8328.4118 -8333.3281
-8335.0326
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 22.852477 0.000000 0.016957131 0.000 0.000 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 1.877464
TR1 -8344.183154 2179.954407 54.349616 -8269.250237 -2641.609609
0.000000 3041.714958 27.125872 -502.164138 0.000000 -8344.183154
-8344.183154 0.000000
EXC -3982.793705 -4037.340977 -3984.420914 -4021.589992 -4026.506322
-4028.210849
TOT: 4473.8 -8289.6359 -8344.1832 -8291.2631
DFT: 4473.8 -8291.2631 -8344.1832 -8328.4322 -8333.3485
-8335.0530
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 1.877464 0.000000 0.000480292 0.000 0.000 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.646684
TR1 -8344.182758 2180.162805 53.545639 -8268.513363 -2641.616468
0.000000 3041.714958 27.125872 -502.893757 0.000000 -8344.182758
-8344.182758 0.000000
EXC -3982.719231 -4037.265760 -3984.346036 -4021.589992 -4026.506322
-4028.210849
TOT: 4530.3 -8289.6362 -8344.1828 -8291.2630
DFT: 4530.3 -8291.2630 -8344.1828 -8328.5070 -8333.4233
-8335.1278
FOR: 1 0.5311197 -3.9052713 -0.0311862
FOR: 2 1.6309706 0.6096061 -0.0430763
FOR: 3 5.9176319 2.0790916 -0.1121168
FOR: 4 -6.6040879 1.1029101 0.0565305
FOR: 5 -2.4652757 1.6475657 0.0383317
FOR: 6 0.0938478 2.8393372 -0.0147245
convergence: 0.646684 0.000000 0.000395340 0.000 0.000 10.937
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.069525
TR1 -8344.182779 2180.209077 53.652553 -8268.638952 -2641.616515
0.000000 3041.714958 27.125872 -502.768143 0.000000 -8344.182779
-8344.182779 0.000000
EXC -3982.709209 -4037.255485 -3984.335963 -4021.615546 -4026.529524
-4028.233651
TOT: 4603.0 -8289.6365 -8344.1828 -8291.2633
DFT: 4603.0 -8291.2633 -8344.1828 -8328.5428 -8333.4568
-8335.1609
FOR: 1 -0.0023286 0.0690080 -0.0078493
FOR: 2 0.0343767 -0.0774436 0.0009112
FOR: 3 -0.0215944 -0.0618536 0.0182045
FOR: 4 0.0610152 -0.0571342 0.0012196
FOR: 5 -0.0542372 -0.1140894 0.0018962
FOR: 6 -0.0245164 0.2779807 -0.0102206
convergence: 0.069525 0.000000 -0.000021020 10.966 31.981 0.343
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.082567
TR1 -8344.182721 2180.181528 53.727538 -8268.694881 -2641.615558
0.000000 3041.714958 27.125872 -502.713113 0.000000 -8344.182721
-8344.182721 0.000000
EXC -3982.724023 -4037.270683 -3984.350832 -4021.630798 -4026.544923
-4028.249044
TOT: 4682.6 -8289.6361 -8344.1827 -8291.2629
DFT: 4682.6 -8291.2629 -8344.1827 -8328.5428 -8333.4570
-8335.1611
FOR: 1 -0.0020615 0.0268625 -0.0049551
FOR: 2 -0.0068755 -0.0597834 0.0014715
FOR: 3 -0.0054276 -0.0474607 0.0132802
FOR: 4 0.0429037 -0.0439263 -0.0004794
FOR: 5 -0.0204381 -0.0939754 0.0014517
FOR: 6 -0.0173503 0.2529239 -0.0083105
convergence: 0.082567 0.000000 0.000057949 0.084 0.289 0.290
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.014445
TR1 -8344.182720 2180.179834 53.659820 -8268.625356 -2641.615905
0.000000 3041.714958 27.125872 -502.782288 0.000000 -8344.182720
-8344.182720 0.000000
EXC -3982.722655 -4037.269472 -3984.349421 -4021.629466 -4026.543641
-4028.247733
TOT: 4762.3 -8289.6359 -8344.1827 -8291.2627
DFT: 4762.3 -8291.2627 -8344.1827 -8328.5427 -8333.4569
-8335.1610
FOR: 1 -0.0070257 0.0119909 -0.0048028
FOR: 2 0.0061948 -0.0778497 0.0010346
FOR: 3 -0.0102176 -0.0431358 0.0126161
FOR: 4 0.0533364 -0.0346866 -0.0012380
FOR: 5 -0.0355330 -0.1144286 0.0016977
FOR: 6 -0.0169798 0.2851080 -0.0082497
convergence: 0.014445 0.000000 0.000001529 0.052 0.157 0.329
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.003264
TR1 -8344.182719 2180.166567 53.716359 -8268.676404 -2641.615431
0.000000 3041.714958 27.125872 -502.731714 0.000000 -8344.182719
-8344.182719 0.000000
EXC -3982.727790 -4037.274763 -3984.354553 -4021.634715 -4026.548964
-4028.253028
TOT: 4842.0 -8289.6357 -8344.1827 -8291.2625
DFT: 4842.0 -8291.2625 -8344.1827 -8328.5427 -8333.4569
-8335.1610
FOR: 1 -0.0070696 0.0034640 -0.0042803
FOR: 2 -0.0033851 -0.0748505 0.0012519
FOR: 3 -0.0053622 -0.0407760 0.0118810
FOR: 4 0.0464647 -0.0317493 -0.0013237
FOR: 5 -0.0241512 -0.1110750 0.0013586
FOR: 6 -0.0156184 0.2667582 -0.0076229
convergence: 0.003264 0.000000 0.000000642 0.027 0.088 0.308
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000519
TR1 -8344.182719 2180.160416 53.725622 -8268.683485 -2641.615387
0.000000 3041.714958 27.125872 -502.724677 0.000000 -8344.182719
-8344.182719 0.000000
EXC -3982.728947 -4037.276010 -3984.355711 -4021.635939 -4026.550237
-4028.254282
TOT: 4921.7 -8289.6357 -8344.1827 -8291.2624
DFT: 4921.7 -8291.2624 -8344.1827 -8328.5426 -8333.4569
-8335.1610
FOR: 1 -0.0066785 0.0025093 -0.0043915
FOR: 2 -0.0064571 -0.0755918 0.0012017
FOR: 3 -0.0080396 -0.0423612 0.0117039
FOR: 4 0.0483180 -0.0332020 -0.0013164
FOR: 5 -0.0194200 -0.1148676 0.0010683
FOR: 6 -0.0156227 0.2651922 -0.0075942
convergence: 0.000519 0.000000 -0.000000125 0.008 0.026 0.309
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000500
TR1 -8344.182719 2180.164875 53.707448 -8268.667190 -2641.615593
0.000000 3041.714958 27.125872 -502.740766 0.000000 -8344.182719
-8344.182719 0.000000
EXC -3982.726736 -4037.273783 -3984.353497 -4021.633703 -4026.547999
-4028.252040
TOT: 5001.4 -8289.6357 -8344.1827 -8291.2624
DFT: 5001.4 -8291.2624 -8344.1827 -8328.5426 -8333.4569
-8335.1610
FOR: 1 -0.0057921 0.0041241 -0.0047591
FOR: 2 -0.0033198 -0.0767729 0.0010865
FOR: 3 -0.0077101 -0.0436678 0.0120404
FOR: 4 0.0470371 -0.0354794 -0.0010813
FOR: 5 -0.0210466 -0.1170109 0.0009684
FOR: 6 -0.0158955 0.2655579 -0.0077874
convergence: 0.000500 0.000000 0.000000270 0.006 0.018 0.311
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000043
TR1 -8344.182719 2180.164457 53.706518 -8268.665619 -2641.615631
0.000000 3041.714958 27.125872 -502.742299 0.000000 -8344.182719
-8344.182719 0.000000
EXC -3982.726809 -4037.273881 -3984.353570 -4021.633797 -4026.548106
-4028.252147
TOT: 5069.1 -8289.6356 -8344.1827 -8291.2624
DFT: 5069.1 -8291.2624 -8344.1827 -8328.5426 -8333.4569
-8335.1610
FOR: 1 -0.0056115 0.0041710 -0.0047968
FOR: 2 -0.0036194 -0.0761931 0.0010829
FOR: 3 -0.0080518 -0.0440522 0.0119735
FOR: 4 0.0471590 -0.0360505 -0.0010829
FOR: 5 -0.0201215 -0.1170344 0.0010302
FOR: 6 -0.0157487 0.2631038 -0.0076800
convergence: 0.000043 0.000000 -0.000000189 0.003 0.009 0.309
cubfit_2pt: -8344.16989146 0.018352 -8344.18271931 0.007383 :: -8344.1699
-0.0184 0.0055 0.0000 -8344.1699 -0.0184 0.0056 -0.0001 12 1.6732
-0.0154
ICGRAD: 4 -8344.16989146 0.554688 -8344.18271931 0.308543 c-
12 0.0383 1.6732 0.0000 0.0000 0.0000
STEP,FORCE 0.022826 0.308543 -8344.182719
Ion123 1 1 1 -0.00696736 0.00075966 0.00002681 1.0 1.0 1.0
Ion123 2 2 1 -0.13798010 -0.01306059 0.00134812 1.0 1.0 1.0
Ion123 3 3 1 -0.07013722 -0.13942988 -0.00067080 1.0 1.0 1.0
Ion123 4 4 1 0.06953679 -0.13011264 -0.00171628 1.0 1.0 1.0
Ion123 5 5 1 0.12476169 0.00395419 -0.00269755 1.0 1.0 1.0
Ion123 6 6 1 0.00629725 -0.26049043 -0.00006088 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.372677640528759610E-12
TR1 -8344.821183 2178.087355 51.141765 -8268.648155 -2641.603100
0.000000 3044.236557 27.125872 -505.932356 0.000000 -8344.821183
-8344.821183 0.000000
EXC -3982.718815 -4037.264891 -3984.345520 -4021.624248 -4026.537936
-4028.241785
TOT: 5184.1 -8290.2751 -8344.8212 -8291.9018
DFT: 5184.1 -8291.9018 -8344.8212 -8329.1805 -8334.0942
-8335.7981
FOR: 1 -1.3224551 4.5297512 -0.0535938
FOR: 2 3.9037084 -3.9802033 -0.0372207
FOR: 3 -6.7367615 -2.2038678 0.2569290
FOR: 4 8.4202409 -0.6354850 -0.1030491
FOR: 5 -3.5227264 -5.8524897 0.0708121
FOR: 6 -0.7869454 8.2677516 -0.1798675
convergence: 0.000000 0.000000 -0.638463973 16.825 0.987 17.048
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 803.934824
TR1 -8344.396698 2178.995014 51.339683 -8269.361099 -2641.464332
0.000000 3044.236557 27.125872 -504.933695 0.000000 -8344.396698
-8344.396698 0.000000
EXC -3982.892628 -4037.310131 -3984.708841 -4021.624248 -4026.537936
-4028.241785
TOT: 5247.4 -8289.9792 -8344.3967 -8291.7954
DFT: 5247.4 -8291.7954 -8344.3967 -8328.7108 -8333.6245
-8335.3284
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 803.934824 0.000000 0.424485460 21.189 2.543 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 508.805150
TR1 -8344.183121 2180.953003 53.338583 -8271.359505 -2641.548614
0.000000 3044.236557 27.125872 -502.637430 0.000000 -8344.183121
-8344.183121 0.000000
EXC -3982.658418 -4037.134331 -3984.377089 -4021.624248 -4026.537936
-4028.241785
TOT: 5303.7 -8289.7072 -8344.1831 -8291.4259
DFT: 5303.7 -8291.4259 -8344.1831 -8328.6730 -8333.5867
-8335.2906
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 508.805150 0.000000 0.213576786 0.000 0.000 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 54.045804
TR1 -8344.163319 2180.482630 52.675828 -8270.537336 -2641.559623
0.000000 3044.236557 27.125872 -503.428788 0.000000 -8344.163319
-8344.163319 0.000000
EXC -3982.726222 -4037.213089 -3984.433820 -4021.624248 -4026.537936
-4028.241785
TOT: 5360.1 -8289.6765 -8344.1633 -8291.3840
DFT: 5360.1 -8291.3840 -8344.1633 -8328.5745 -8333.4882
-8335.1920
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 54.045804 0.000000 0.019802485 0.000 0.000 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 29.987695
TR1 -8344.180085 2180.104658 53.853694 -8271.425426 -2641.581584
0.000000 3044.236557 27.125872 -502.535503 0.000000 -8344.180085
-8344.180085 0.000000
EXC -3982.837923 -4037.362005 -3984.497077 -4021.624248 -4026.537936
-4028.241785
TOT: 5416.6 -8289.6560 -8344.1801 -8291.3152
DFT: 5416.6 -8291.3152 -8344.1801 -8328.4423 -8333.3560
-8335.0599
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 29.987695 0.000000 -0.016765980 0.000 0.000 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 6.826839
TR1 -8344.191316 2180.074029 54.556009 -8272.088372 -2641.589156
0.000000 3044.236557 27.125872 -501.876216 0.000000 -8344.191316
-8344.191316 0.000000
EXC -3982.843139 -4037.381047 -3984.480022 -4021.624248 -4026.537936
-4028.241785
TOT: 5473.0 -8289.6534 -8344.1913 -8291.2903
DFT: 5473.0 -8291.2903 -8344.1913 -8328.4345 -8333.3482
-8335.0521
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 6.826839 0.000000 -0.011231502 0.000 0.000 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 8.701812
TR1 -8344.186028 2179.934734 54.382111 -8271.950763 -2641.597348
0.000000 3044.236557 27.125872 -502.000345 0.000000 -8344.186028
-8344.186028 0.000000
EXC -3982.794995 -4037.335910 -3984.422817 -4021.624248 -4026.537936
-4028.241785
TOT: 5529.5 -8289.6451 -8344.1860 -8291.2729
DFT: 5529.5 -8291.2729 -8344.1860 -8328.4744 -8333.3881
-8335.0919
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 8.701812 0.000000 0.005287778 0.000 0.000 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 1.227565
TR1 -8344.185716 2179.960723 53.966182 -8271.502788 -2641.598999
0.000000 3044.236557 27.125872 -502.446358 0.000000 -8344.185716
-8344.185716 0.000000
EXC -3982.796657 -4037.338475 -3984.423490 -4021.624248 -4026.537936
-4028.241785
TOT: 5586.0 -8289.6439 -8344.1857 -8291.2707
DFT: 5586.0 -8291.2707 -8344.1857 -8328.4715 -8333.3852
-8335.0890
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 1.227565 0.000000 0.000311811 0.000 0.000 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.519483
TR1 -8344.185316 2180.107610 53.401470 -8270.983984 -2641.604144
0.000000 3044.236557 27.125872 -502.959617 0.000000 -8344.185316
-8344.185316 0.000000
EXC -3982.743250 -4037.284550 -3984.369870 -4021.624248 -4026.537936
-4028.241785
TOT: 5642.4 -8289.6440 -8344.1853 -8291.2706
DFT: 5642.4 -8291.2706 -8344.1853 -8328.5250 -8333.4387
-8335.1426
FOR: 1 0.4044212 -2.7670899 -0.0277402
FOR: 2 1.9661257 -0.0438717 -0.0407085
FOR: 3 4.1584311 1.4146125 -0.0669662
FOR: 4 -4.6379324 0.6928255 0.0405738
FOR: 5 -2.5195000 0.5623662 0.0390441
FOR: 6 0.0032209 3.1231397 -0.0256248
convergence: 0.519483 0.000000 0.000400164 0.000 0.000 8.331
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.044908
TR1 -8344.185327 2180.130650 53.489514 -8271.081788 -2641.604049
0.000000 3044.236557 27.125872 -502.861917 0.000000 -8344.185327
-8344.185327 0.000000
EXC -3982.738908 -4037.280068 -3984.365489 -4021.639145 -4026.551472
-4028.255144
TOT: 5715.1 -8289.6442 -8344.1853 -8291.2707
DFT: 5715.1 -8291.2707 -8344.1853 -8328.5444 -8333.4567
-8335.1604
FOR: 1 0.0227580 -0.0248689 -0.0067051
FOR: 2 -0.0474372 -0.0292642 0.0016725
FOR: 3 0.0863615 -0.0415098 0.0173800
FOR: 4 -0.0650560 -0.0678577 0.0021383
FOR: 5 0.0109386 -0.0437337 0.0005560
FOR: 6 -0.0116388 0.2240109 -0.0085283
convergence: 0.044908 0.000000 -0.000010318 8.191 29.904 0.274
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.042202
TR1 -8344.185301 2180.108639 53.557662 -8271.137294 -2641.603277
0.000000 3044.236557 27.125872 -502.807158 0.000000 -8344.185301
-8344.185301 0.000000
EXC -3982.749617 -4037.291030 -3984.376230 -4021.650138 -4026.562565
-4028.266234
TOT: 5794.8 -8289.6439 -8344.1853 -8291.2705
DFT: 5794.8 -8291.2705 -8344.1853 -8328.5444 -8333.4568
-8335.1605
FOR: 1 0.0207990 -0.0469667 -0.0051930
FOR: 2 -0.0759476 -0.0193835 0.0021175
FOR: 3 0.0893953 -0.0330188 0.0132128
FOR: 4 -0.0678581 -0.0585025 0.0012121
FOR: 5 0.0356340 -0.0336602 0.0005108
FOR: 6 -0.0076056 0.2080428 -0.0077878
convergence: 0.042202 0.000000 0.000025620 0.051 0.190 0.268
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.008504
TR1 -8344.185298 2180.106388 53.512881 -8271.091301 -2641.603517
0.000000 3044.236557 27.125872 -502.852908 0.000000 -8344.185298
-8344.185298 0.000000
EXC -3982.748643 -4037.290165 -3984.375236 -4021.649204 -4026.561670
-4028.265312
TOT: 5874.5 -8289.6438 -8344.1853 -8291.2704
DFT: 5874.5 -8291.2704 -8344.1853 -8328.5443 -8333.4568
-8335.1604
FOR: 1 0.0155262 -0.0539965 -0.0051508
FOR: 2 -0.0667591 -0.0306198 0.0017189
FOR: 3 0.0840635 -0.0291229 0.0122176
FOR: 4 -0.0577671 -0.0506739 0.0005002
FOR: 5 0.0232801 -0.0462218 0.0007091
FOR: 6 -0.0076311 0.2359029 -0.0081602
convergence: 0.008504 0.000000 0.000003472 0.040 0.140 0.285
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.003524
TR1 -8344.185294 2180.096344 53.547990 -8271.121934 -2641.603157
0.000000 3044.236557 27.125872 -502.822632 0.000000 -8344.185294
-8344.185294 0.000000
EXC -3982.752738 -4037.294375 -3984.379330 -4021.653391 -4026.565910
-4028.269536
TOT: 5954.2 -8289.6437 -8344.1853 -8291.2702
DFT: 5954.2 -8291.2702 -8344.1853 -8328.5443 -8333.4568
-8335.1605
FOR: 1 0.0173185 -0.0670040 -0.0048196
FOR: 2 -0.0772100 -0.0257235 0.0019369
FOR: 3 0.0936649 -0.0253378 0.0111962
FOR: 4 -0.0705485 -0.0483077 0.0003308
FOR: 5 0.0350239 -0.0399406 0.0003780
FOR: 6 -0.0057694 0.2154929 -0.0074513
convergence: 0.003524 0.000000 0.000003137 0.034 0.123 0.279
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000364
TR1 -8344.185293 2180.088724 53.562957 -8271.134988 -2641.603050
0.000000 3044.236557 27.125872 -502.809684 0.000000 -8344.185293
-8344.185293 0.000000
EXC -3982.754226 -4037.295928 -3984.380818 -4021.654928 -4026.567483
-4028.271096
TOT: 6033.9 -8289.6436 -8344.1853 -8291.2702
DFT: 6033.9 -8291.2702 -8344.1853 -8328.5443 -8333.4568
-8335.1605
FOR: 1 0.0164780 -0.0641866 -0.0048369
FOR: 2 -0.0785276 -0.0281655 0.0019474
FOR: 3 0.0868746 -0.0276728 0.0110450
FOR: 4 -0.0636351 -0.0494222 0.0001092
FOR: 5 0.0379651 -0.0455236 0.0002466
FOR: 6 -0.0059717 0.2163987 -0.0074641
convergence: 0.000364 0.000000 0.000001021 0.013 0.045 0.277
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000357
TR1 -8344.185293 2180.091825 53.550314 -8271.123655 -2641.603204
0.000000 3044.236557 27.125872 -502.820862 0.000000 -8344.185293
-8344.185293 0.000000
EXC -3982.752593 -4037.294283 -3984.379183 -4021.653278 -4026.565833
-4028.269442
TOT: 6112.1 -8289.6436 -8344.1853 -8291.2702
DFT: 6112.1 -8291.2702 -8344.1853 -8328.5443 -8333.4568
-8335.1605
FOR: 1 0.0178246 -0.0645062 -0.0051839
FOR: 2 -0.0779629 -0.0274906 0.0018305
FOR: 3 0.0894457 -0.0280269 0.0111831
FOR: 4 -0.0676679 -0.0511502 0.0002110
FOR: 5 0.0382525 -0.0449850 0.0001773
FOR: 6 -0.0059308 0.2140395 -0.0076180
convergence: 0.000357 0.000000 0.000000625 0.006 0.021 0.277
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000038
TR1 -8344.185293 2180.092790 53.542457 -8271.115975 -2641.603291
0.000000 3044.236557 27.125872 -502.828456 0.000000 -8344.185293
-8344.185293 0.000000
EXC -3982.751975 -4037.293672 -3984.378564 -4021.652664 -4026.565223
-4028.268832
TOT: 6177.9 -8289.6436 -8344.1853 -8291.2702
DFT: 6177.9 -8291.2702 -8344.1853 -8328.5443 -8333.4568
-8335.1605
FOR: 1 0.0179343 -0.0642067 -0.0051973
FOR: 2 -0.0770130 -0.0275989 0.0017706
FOR: 3 0.0891547 -0.0282316 0.0111332
FOR: 4 -0.0675980 -0.0514979 0.0001698
FOR: 5 0.0377851 -0.0453217 0.0002443
FOR: 6 -0.0059357 0.2135893 -0.0076697
convergence: 0.000038 0.000000 -0.000000362 0.001 0.005 0.277
ICGRAD: 5 -8344.18529308 0.276504 0.00000000 0.000000 pc
01 0.0469 1.0000 66.4001 -0.0032 0.0368
STEP,FORCE 0.014146 0.276504 -8344.185293
Ion123 1 1 1 -0.00694625 0.00067254 0.00000928 1.0 1.0 1.0
Ion123 2 2 1 -0.13810097 -0.01319960 0.00135275 1.0 1.0 1.0
Ion123 3 3 1 -0.07003336 -0.13954244 -0.00063018 1.0 1.0 1.0
Ion123 4 4 1 0.06950941 -0.13025868 -0.00171771 1.0 1.0 1.0
Ion123 5 5 1 0.12479698 0.00373758 -0.00269551 1.0 1.0 1.0
Ion123 6 6 1 0.00627172 -0.25980288 -0.00008836 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.373187331946034340E-12
TR1 -8344.483328 2180.039278 45.318399 -8271.103674 -2641.598891
0.000000 3052.431118 27.125872 -511.337752 0.000000 -8344.483328
-8344.483328 0.000000
EXC -3982.750777 -4037.289837 -3984.377322 -4021.648066 -4026.559472
-4028.262703
TOT: 6292.9 -8289.9443 -8344.4833 -8291.5708
DFT: 6292.9 -8291.5708 -8344.4833 -8328.8416 -8333.7530
-8335.4562
FOR: 1 0.3253405 -1.2692176 -0.1571984
FOR: 2 -1.7237149 -1.8991655 0.0572451
FOR: 3 1.4612758 -1.5278565 0.3653468
FOR: 4 -0.4546581 -1.9792875 -0.0036152
FOR: 5 0.4455533 -2.9716714 0.0136142
FOR: 6 -0.3748764 9.7732952 -0.2631376
convergence: 0.000000 0.000000 -0.298034483 10.781 0.977 11.037
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 354.541282
TR1 -8344.278735 2180.503113 48.256819 -8274.305478 -2641.517346
0.000000 3052.431118 27.125872 -508.012901 0.000000 -8344.278735
-8344.278735 0.000000
EXC -3982.899443 -4037.364184 -3984.635222 -4021.648066 -4026.559472
-4028.262703
TOT: 6356.2 -8289.8140 -8344.2787 -8291.5498
DFT: 6356.2 -8291.5498 -8344.2787 -8328.5626 -8333.4740
-8335.1773
FOR: 1 -0.4669174 0.8423773 -0.0021578
FOR: 2 3.6555294 -0.9751603 -0.0930335
FOR: 3 -1.7600133 1.9606647 -0.0890275
FOR: 4 1.2243642 1.7935690 -0.0132559
FOR: 5 -3.0670806 -0.8781299 0.0558853
FOR: 6 -0.1222627 -0.5258164 0.0181859
convergence: 354.541282 0.000000 0.204592343 14.059 2.299 6.115
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 211.435076
TR1 -8344.189143 2180.004039 57.116696 -8283.240246 -2641.511705
0.000000 3052.431118 27.125872 -498.994181 0.000000 -8344.189143
-8344.189143 0.000000
EXC -3983.011914 -4037.504999 -3984.694082 -4021.648066 -4026.559472
-4028.262703
TOT: 6412.5 -8289.6961 -8344.1891 -8291.3782
DFT: 6412.5 -8291.3782 -8344.1891 -8328.3322 -8333.2436
-8334.9468
FOR: 1 -0.4669174 0.8423773 -0.0021578
FOR: 2 3.6555294 -0.9751603 -0.0930335
FOR: 3 -1.7600133 1.9606647 -0.0890275
FOR: 4 1.2243642 1.7935690 -0.0132559
FOR: 5 -3.0670806 -0.8781299 0.0558853
FOR: 6 -0.1222627 -0.5258164 0.0181859
convergence: 211.435076 0.000000 0.089592663 0.000 0.000 6.115
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 27.128861
TR1 -8344.177801 2179.934860 53.617949 -8279.670030 -2641.537769
0.000000 3052.431118 27.125872 -502.526991 0.000000 -8344.177801
-8344.177801 0.000000
EXC -3982.920881 -4037.422866 -3984.594525 -4021.648066 -4026.559472
-4028.262703
TOT: 6469.0 -8289.6758 -8344.1778 -8291.3495
DFT: 6469.0 -8291.3495 -8344.1778 -8328.4030 -8333.3144
-8335.0176
FOR: 1 -0.4669174 0.8423773 -0.0021578
FOR: 2 3.6555294 -0.9751603 -0.0930335
FOR: 3 -1.7600133 1.9606647 -0.0890275
FOR: 4 1.2243642 1.7935690 -0.0132559
FOR: 5 -3.0670806 -0.8781299 0.0558853
FOR: 6 -0.1222627 -0.5258164 0.0181859
convergence: 27.128861 0.000000 0.011341821 0.000 0.000 6.115
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 14.404685
TR1 -8344.184143 2180.031257 53.383458 -8279.397141 -2641.559600
0.000000 3052.431118 27.125872 -502.784393 0.000000 -8344.184143
-8344.184143 0.000000
EXC -3982.856124 -4037.373927 -3984.502390 -4021.648066 -4026.559472
-4028.262703
TOT: 6525.4 -8289.6663 -8344.1841 -8291.3126
DFT: 6525.4 -8291.3126 -8344.1841 -8328.4583 -8333.3697
-8335.0729
FOR: 1 -0.4669174 0.8423773 -0.0021578
FOR: 2 3.6555294 -0.9751603 -0.0930335
FOR: 3 -1.7600133 1.9606647 -0.0890275
FOR: 4 1.2243642 1.7935690 -0.0132559
FOR: 5 -3.0670806 -0.8781299 0.0558853
FOR: 6 -0.1222627 -0.5258164 0.0181859
convergence: 14.404685 0.000000 -0.006342706 0.000 0.000 6.115
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 3.599570
TR1 -8344.187669 2180.007939 54.110698 -8280.121493 -2641.562077
0.000000 3052.431118 27.125872 -502.061089 0.000000 -8344.187669
-8344.187669 0.000000
EXC -3982.856234 -4037.378538 -3984.493699 -4021.648066 -4026.559472
-4028.262703
TOT: 6581.9 -8289.6654 -8344.1877 -8291.3028
DFT: 6581.9 -8291.3028 -8344.1877 -8328.4572 -8333.3686
-8335.0718
FOR: 1 -0.4669174 0.8423773 -0.0021578
FOR: 2 3.6555294 -0.9751603 -0.0930335
FOR: 3 -1.7600133 1.9606647 -0.0890275
FOR: 4 1.2243642 1.7935690 -0.0132559
FOR: 5 -3.0670806 -0.8781299 0.0558853
FOR: 6 -0.1222627 -0.5258164 0.0181859
convergence: 3.599570 0.000000 -0.003525718 0.000 0.000 6.115
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 2.934750
TR1 -8344.187736 2180.079416 53.518665 -8279.490632 -2641.574521
0.000000 3052.431118 27.125872 -502.679573 0.000000 -8344.187736
-8344.187736 0.000000
EXC -3982.814081 -4037.342016 -3984.441647 -4021.648066 -4026.559472
-4028.262703
TOT: 6638.3 -8289.6598 -8344.1877 -8291.2874
DFT: 6638.3 -8291.2874 -8344.1877 -8328.4938 -8333.4052
-8335.1084
FOR: 1 -0.4669174 0.8423773 -0.0021578
FOR: 2 3.6555294 -0.9751603 -0.0930335
FOR: 3 -1.7600133 1.9606647 -0.0890275
FOR: 4 1.2243642 1.7935690 -0.0132559
FOR: 5 -3.0670806 -0.8781299 0.0558853
FOR: 6 -0.1222627 -0.5258164 0.0181859
convergence: 2.934750 0.000000 -0.000066449 0.000 0.000 6.115
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.453754
TR1 -8344.187916 2180.127915 52.949131 -8278.895153 -2641.578894
0.000000 3052.431118 27.125872 -503.270858 0.000000 -8344.187916
-8344.187916 0.000000
EXC -3982.800966 -4037.329843 -3984.427556 -4021.648066 -4026.559472
-4028.262703
TOT: 6705.0 -8289.6590 -8344.1879 -8291.2856
DFT: 6705.0 -8291.2856 -8344.1879 -8328.5061 -8333.4175
-8335.1208
FOR: 1 -0.4526484 0.9768455 0.0296890
FOR: 2 0.6902632 0.5902780 -0.0414378
FOR: 3 -1.9388204 1.7422803 -0.1255318
FOR: 4 1.3763783 1.6537316 -0.0162557
FOR: 5 -0.2101515 1.0357801 0.0069333
FOR: 6 0.1153482 -4.1642426 0.0753330
convergence: 0.453754 0.000000 -0.000180377 6.043 1.070 5.648
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.243368
TR1 -8344.187702 2180.095789 53.098990 -8279.022091 -2641.578150
0.000000 3052.431118 27.125872 -503.144451 0.000000 -8344.187702
-8344.187702 0.000000
EXC -3982.817668 -4037.347097 -3984.444243 -4021.705727 -4026.614889
-4028.317461
TOT: 6777.6 -8289.6583 -8344.1877 -8291.2848
DFT: 6777.6 -8291.2848 -8344.1877 -8328.5463 -8333.4555
-8335.1581
FOR: 1 0.0055957 -0.0518462 -0.0057441
FOR: 2 -0.0438708 -0.0446429 0.0022682
FOR: 3 0.0359523 0.0233584 0.0156213
FOR: 4 -0.0228680 -0.0014323 -0.0013193
FOR: 5 0.0361536 -0.0526089 -0.0000194
FOR: 6 0.0083767 0.0792134 -0.0078497
convergence: 0.243368 0.000000 0.000213682 5.749 40.895 0.141
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.016500
TR1 -8344.187723 2180.089969 53.216825 -8279.142871 -2641.577467
0.000000 3052.431118 27.125872 -503.024374 0.000000 -8344.187723
-8344.187723 0.000000
EXC -3982.819763 -4037.349127 -3984.446292 -4021.707696 -4026.616853
-4028.319436
TOT: 6857.4 -8289.6584 -8344.1877 -8291.2849
DFT: 6857.4 -8291.2849 -8344.1877 -8328.5463 -8333.4554
-8335.1580
FOR: 1 0.0023518 -0.0382847 -0.0037366
FOR: 2 -0.0479756 -0.0103839 0.0026232
FOR: 3 0.0221443 0.0384438 0.0108166
FOR: 4 -0.0241672 0.0185572 -0.0010467
FOR: 5 0.0459722 -0.0074731 -0.0003304
FOR: 6 0.0084925 -0.0114459 -0.0045237
convergence: 0.016500 0.000000 -0.000020528 0.112 1.163 0.096
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.016112
TR1 -8344.187719 2180.070212 53.236576 -8279.155770 -2641.577118
0.000000 3052.431118 27.125872 -503.011821 0.000000 -8344.187719
-8344.187719 0.000000
EXC -3982.825657 -4037.355251 -3984.452190 -4021.713794 -4026.623040
-4028.325609
TOT: 6937.0 -8289.6581 -8344.1877 -8291.2847
DFT: 6937.0 -8291.2847 -8344.1877 -8328.5463 -8333.4555
-8335.1581
FOR: 1 -0.0022686 -0.0471473 -0.0049877
FOR: 2 -0.0491442 -0.0236757 0.0013858
FOR: 3 0.0103329 0.0548681 0.0113785
FOR: 4 -0.0088828 0.0254264 -0.0010003
FOR: 5 0.0404699 -0.0239653 0.0005528
FOR: 6 0.0039871 0.0257577 -0.0058039
convergence: 0.016112 0.000000 0.000004009 0.052 0.470 0.110
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.006305
TR1 -8344.187717 2180.065202 53.206973 -8279.124412 -2641.577248
0.000000 3052.431118 27.125872 -503.043047 0.000000 -8344.187717
-8344.187717 0.000000
EXC -3982.825918 -4037.355596 -3984.452453 -4021.714120 -4026.623395
-4028.325954
TOT: 7016.8 -8289.6580 -8344.1877 -8291.2846
DFT: 7016.8 -8291.2846 -8344.1877 -8328.5462 -8333.4555
-8335.1581
FOR: 1 -0.0031430 -0.0470639 -0.0066263
FOR: 2 -0.0464288 -0.0377247 0.0006987
FOR: 3 0.0126145 0.0560230 0.0132769
FOR: 4 -0.0065631 0.0218897 -0.0008513
FOR: 5 0.0344917 -0.0418115 0.0010060
FOR: 6 0.0025443 0.0613616 -0.0077988
convergence: 0.006305 0.000000 0.000001761 0.043 0.335 0.129
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.004766
TR1 -8344.187714 2180.072009 53.171393 -8279.092764 -2641.577368
0.000000 3052.431118 27.125872 -503.074571 0.000000 -8344.187714
-8344.187714 0.000000
EXC -3982.823174 -4037.352823 -3984.449705 -4021.711326 -4026.620605
-4028.323148
TOT: 7096.5 -8289.6581 -8344.1877 -8291.2846
DFT: 7096.5 -8291.2846 -8344.1877 -8328.5462 -8333.4555
-8335.1580
FOR: 1 -0.0011340 -0.0610779 -0.0054194
FOR: 2 -0.0480720 -0.0371070 0.0017048
FOR: 3 0.0213249 0.0523817 0.0120165
FOR: 4 -0.0159517 0.0186648 -0.0008352
FOR: 5 0.0363918 -0.0427963 0.0004520
FOR: 6 0.0035903 0.0677990 -0.0070797
convergence: 0.004766 0.000000 0.000003293 0.021 0.152 0.139
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000601
TR1 -8344.187712 2180.069671 53.189535 -8279.110481 -2641.577215
0.000000 3052.431118 27.125872 -503.057006 0.000000 -8344.187712
-8344.187712 0.000000
EXC -3982.824342 -4037.354021 -3984.450872 -4021.712514 -4026.621810
-4028.324347
TOT: 7176.0 -8289.6580 -8344.1877 -8291.2846
DFT: 7176.0 -8291.2846 -8344.1877 -8328.5462 -8333.4555
-8335.1580
FOR: 1 -0.0020277 -0.0631449 -0.0051874
FOR: 2 -0.0508091 -0.0363867 0.0016693
FOR: 3 0.0183854 0.0548898 0.0115427
FOR: 4 -0.0140365 0.0206226 -0.0006905
FOR: 5 0.0379975 -0.0418647 0.0004721
FOR: 6 0.0029528 0.0695555 -0.0069550
convergence: 0.000601 0.000000 0.000001285 0.007 0.046 0.142
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000175
TR1 -8344.187712 2180.070592 53.186707 -8279.109100 -2641.577258
0.000000 3052.431118 27.125872 -503.058345 0.000000 -8344.187712
-8344.187712 0.000000
EXC -3982.823312 -4037.352971 -3984.449842 -4021.711463 -4026.620759
-4028.323295
TOT: 7257.1 -8289.6581 -8344.1877 -8291.2846
DFT: 7257.1 -8291.2846 -8344.1877 -8328.5462 -8333.4555
-8335.1580
FOR: 1 -0.0013994 -0.0625054 -0.0047790
FOR: 2 -0.0497374 -0.0343793 0.0017139
FOR: 3 0.0172410 0.0528383 0.0107391
FOR: 4 -0.0150421 0.0208410 -0.0007047
FOR: 5 0.0390812 -0.0391997 0.0002056
FOR: 6 0.0044518 0.0586590 -0.0065318
convergence: 0.000175 0.000000 0.000000035 0.012 0.089 0.134
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000049
TR1 -8344.187712 2180.071735 53.180863 -8279.103647 -2641.577283
0.000000 3052.431118 27.125872 -503.063772 0.000000 -8344.187712
-8344.187712 0.000000
EXC -3982.822977 -4037.352644 -3984.449506 -4021.711130 -4026.620431
-4028.322965
TOT: 7330.0 -8289.6580 -8344.1877 -8291.2846
DFT: 7330.0 -8291.2846 -8344.1877 -8328.5462 -8333.4555
-8335.1580
FOR: 1 -0.0011354 -0.0647601 -0.0046900
FOR: 2 -0.0501295 -0.0349992 0.0017511
FOR: 3 0.0185801 0.0523508 0.0107254
FOR: 4 -0.0159776 0.0199454 -0.0007094
FOR: 5 0.0393840 -0.0402335 0.0001463
FOR: 6 0.0044182 0.0630536 -0.0066085
convergence: 0.000049 0.000000 0.000000127 0.005 0.040 0.138
cubfit_2pt: -8344.18529308 0.003640 -8344.18771232 0.001172 :: -8344.1853
-0.0036 0.0012 0.0000 -8344.1853 -0.0036 0.0012 0.0000 12 1.4750
-0.0027
ICGRAD: 6 -8344.18529308 0.276504 -8344.18771232 0.137918 c-
12 0.0469 1.4750 66.4001 0.0000 0.0000
STEP,FORCE 0.006720 0.137918 -8344.187712
Ion123 1 1 1 -0.00693622 0.00063116 0.00000094 1.0 1.0 1.0
Ion123 2 2 1 -0.13815839 -0.01326563 0.00135496 1.0 1.0 1.0
Ion123 3 3 1 -0.06998402 -0.13959591 -0.00061088 1.0 1.0 1.0
Ion123 4 4 1 0.06949640 -0.13032805 -0.00171839 1.0 1.0 1.0
Ion123 5 5 1 0.12481374 0.00363468 -0.00269454 1.0 1.0 1.0
Ion123 6 6 1 0.00625960 -0.25947628 -0.00010141 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.372804322672788193E-12
TR1 -8344.255062 2180.083680 49.250003 -8279.104011 -2641.576760
0.000000 3056.349026 27.125872 -507.049189 0.000000 -8344.255062
-8344.255062 0.000000
EXC -3982.825017 -4037.353245 -3984.451540 -4021.711374 -4026.620081
-4028.322416
TOT: 7452.8 -8289.7268 -8344.2551 -8291.3534
DFT: 7452.8 -8291.3534 -8344.2551 -8328.6132 -8333.5219
-8335.2242
FOR: 1 0.1419154 -0.6265379 -0.0851658
FOR: 2 -0.8386257 -0.9201275 0.0268178
FOR: 3 0.6641297 -0.6554010 0.1860984
FOR: 4 -0.1958156 -0.8913084 -0.0076502
FOR: 5 0.2328794 -1.4335378 0.0096021
FOR: 6 -0.1484450 4.5940196 -0.1496172
convergence: 0.000000 0.000000 -0.067350046 5.110 0.984 5.193
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 81.064673
TR1 -8344.208779 2180.278529 50.738198 -8280.673864 -2641.548168
0.000000 3056.349026 27.125872 -505.461645 0.000000 -8344.208779
-8344.208779 0.000000
EXC -3982.875846 -4037.376723 -3984.543722 -4021.711374 -4026.620081
-4028.322416
TOT: 7516.1 -8289.7079 -8344.2088 -8291.3758
DFT: 7516.1 -8291.3758 -8344.2088 -8328.5434 -8333.4521
-8335.1545
FOR: 1 -0.2293429 0.2162069 -0.0117034
FOR: 2 3.3064028 -1.2951202 -0.0645271
FOR: 3 -0.7634295 1.1148655 -0.0274852
FOR: 4 0.4954382 0.9889681 -0.0065304
FOR: 5 -2.9262800 -1.4201902 0.0485794
FOR: 6 -0.1562241 1.4785476 -0.0146233
convergence: 81.064673 0.000000 0.046283093 6.864 1.285 5.344
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 47.914252
TR1 -8344.188407 2180.042907 54.921473 -8284.909640 -2641.538493
0.000000 3056.349026 27.125872 -501.215172 0.000000 -8344.188407
-8344.188407 0.000000
EXC -3982.944712 -4037.456649 -3984.590455 -4021.711374 -4026.620081
-4028.322416
TOT: 7572.4 -8289.6765 -8344.1884 -8291.3222
DFT: 7572.4 -8291.3222 -8344.1884 -8328.4431 -8333.3518
-8335.0542
FOR: 1 -0.2293429 0.2162069 -0.0117034
FOR: 2 3.3064028 -1.2951202 -0.0645271
FOR: 3 -0.7634295 1.1148655 -0.0274852
FOR: 4 0.4954382 0.9889681 -0.0065304
FOR: 5 -2.9262800 -1.4201902 0.0485794
FOR: 6 -0.1562241 1.4785476 -0.0146233
convergence: 47.914252 0.000000 0.020372522 0.000 0.000 5.344
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 5.925655
TR1 -8344.185706 2179.992212 53.273519 -8283.230052 -2641.550176
0.000000 3056.349026 27.125872 -502.880375 0.000000 -8344.185706
-8344.185706 0.000000
EXC -3982.902686 -4037.418319 -3984.544681 -4021.711374 -4026.620081
-4028.322416
TOT: 7628.9 -8289.6701 -8344.1857 -8291.3121
DFT: 7628.9 -8291.3121 -8344.1857 -8328.4788 -8333.3875
-8335.0898
FOR: 1 -0.2293429 0.2162069 -0.0117034
FOR: 2 3.3064028 -1.2951202 -0.0645271
FOR: 3 -0.7634295 1.1148655 -0.0274852
FOR: 4 0.4954382 0.9889681 -0.0065304
FOR: 5 -2.9262800 -1.4201902 0.0485794
FOR: 6 -0.1562241 1.4785476 -0.0146233
convergence: 5.925655 0.000000 0.002700902 0.000 0.000 5.344
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 3.241211
TR1 -8344.187503 2180.025047 53.189008 -8283.143807 -2641.557510
0.000000 3056.349026 27.125872 -502.961084 0.000000 -8344.187503
-8344.187503 0.000000
EXC -3982.874695 -4037.395206 -3984.506573 -4021.711374 -4026.620081
-4028.322416
TOT: 7685.3 -8289.6670 -8344.1875 -8291.2989
DFT: 7685.3 -8291.2989 -8344.1875 -8328.5037 -8333.4124
-8335.1147
FOR: 1 -0.2293429 0.2162069 -0.0117034
FOR: 2 3.3064028 -1.2951202 -0.0645271
FOR: 3 -0.7634295 1.1148655 -0.0274852
FOR: 4 0.4954382 0.9889681 -0.0065304
FOR: 5 -2.9262800 -1.4201902 0.0485794
FOR: 6 -0.1562241 1.4785476 -0.0146233
convergence: 3.241211 0.000000 -0.001796834 0.000 0.000 5.344
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.795261
TR1 -8344.188007 2180.020012 53.473783 -8283.430671 -2641.558025
0.000000 3056.349026 27.125872 -502.674210 0.000000 -8344.188007
-8344.188007 0.000000
EXC -3982.873307 -4037.394964 -3984.502638 -4021.711374 -4026.620081
-4028.322416
TOT: 7741.6 -8289.6663 -8344.1880 -8291.2957
DFT: 7741.6 -8291.2957 -8344.1880 -8328.5044 -8333.4131
-8335.1155
FOR: 1 -0.2293429 0.2162069 -0.0117034
FOR: 2 3.3064028 -1.2951202 -0.0645271
FOR: 3 -0.7634295 1.1148655 -0.0274852
FOR: 4 0.4954382 0.9889681 -0.0065304
FOR: 5 -2.9262800 -1.4201902 0.0485794
FOR: 6 -0.1562241 1.4785476 -0.0146233
convergence: 0.795261 0.000000 -0.000504530 0.000 0.000 5.344
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.659842
TR1 -8344.187956 2180.075370 53.111168 -8283.053580 -2641.563869
0.000000 3056.349026 27.125872 -503.045405 0.000000 -8344.187956
-8344.187956 0.000000
EXC -3982.848233 -4037.371341 -3984.474975 -4021.711374 -4026.620081
-4028.322416
TOT: 7798.1 -8289.6648 -8344.1880 -8291.2916
DFT: 7798.1 -8291.2916 -8344.1880 -8328.5280 -8333.4367
-8335.1390
FOR: 1 -0.2293429 0.2162069 -0.0117034
FOR: 2 3.3064028 -1.2951202 -0.0645271
FOR: 3 -0.7634295 1.1148655 -0.0274852
FOR: 4 0.4954382 0.9889681 -0.0065304
FOR: 5 -2.9262800 -1.4201902 0.0485794
FOR: 6 -0.1562241 1.4785476 -0.0146233
convergence: 0.659842 0.000000 0.000051201 0.000 0.000 5.344
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.090585
TR1 -8344.188012 2180.098688 52.869983 -8282.799918 -2641.565638
0.000000 3056.349026 27.125872 -503.297354 0.000000 -8344.188012
-8344.188012 0.000000
EXC -3982.843876 -4037.367330 -3984.470406 -4021.725660 -4026.633246
-4028.335285
TOT: 7870.8 -8289.6646 -8344.1880 -8291.2911
DFT: 7870.8 -8291.2911 -8344.1880 -8328.5463 -8333.4539
-8335.1560
FOR: 1 0.0014178 -0.0823023 -0.0013937
FOR: 2 -0.0374378 -0.0228509 0.0047106
FOR: 3 0.0080460 0.0594430 0.0075089
FOR: 4 -0.0199202 0.0392940 -0.0012312
FOR: 5 0.0499041 -0.0183687 -0.0019747
FOR: 6 0.0162742 -0.0457953 -0.0023785
convergence: 0.090585 0.000000 -0.000056131 5.386 38.547 0.140
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.051272
TR1 -8344.187965 2180.073040 52.977933 -8282.891573 -2641.565070
0.000000 3056.349026 27.125872 -503.206221 0.000000 -8344.187965
-8344.187965 0.000000
EXC -3982.855886 -4037.379694 -3984.482421 -4021.737999 -4026.645688
-4028.347723
TOT: 7950.4 -8289.6642 -8344.1880 -8291.2907
DFT: 7950.4 -8291.2907 -8344.1880 -8328.5463 -8333.4540
-8335.1560
FOR: 1 -0.0080740 -0.0539640 -0.0054102
FOR: 2 -0.0359888 -0.0438791 0.0016072
FOR: 3 -0.0102286 0.0794651 0.0134805
FOR: 4 0.0098636 0.0456038 -0.0013002
FOR: 5 0.0386547 -0.0441410 0.0003293
FOR: 6 0.0101764 0.0001815 -0.0072825
convergence: 0.051272 0.000000 0.000046808 0.078 0.569 0.136
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.003341
TR1 -8344.187973 2180.072406 53.016221 -8282.932737 -2641.564840
0.000000 3056.349026 27.125872 -503.165295 0.000000 -8344.187973
-8344.187973 0.000000
EXC -3982.855500 -4037.379242 -3984.482024 -4021.737536 -4026.645218
-4028.347253
TOT: 8030.1 -8289.6642 -8344.1880 -8291.2908
DFT: 8030.1 -8291.2908 -8344.1880 -8328.5463 -8333.4539
-8335.1560
FOR: 1 -0.0091512 -0.0519960 -0.0038438
FOR: 2 -0.0337013 -0.0260776 0.0020035
FOR: 3 -0.0164784 0.0871921 0.0100890
FOR: 4 0.0072574 0.0567171 -0.0012354
FOR: 5 0.0421157 -0.0196182 -0.0001765
FOR: 6 0.0118792 -0.0561990 -0.0046725
convergence: 0.003341 0.000000 -0.000007969 0.066 0.453 0.146
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.004000
TR1 -8344.187971 2180.062112 53.029258 -8282.941676 -2641.564647
0.000000 3056.349026 27.125872 -503.156547 0.000000 -8344.187971
-8344.187971 0.000000
EXC -3982.858930 -4037.382796 -3984.485458 -4021.741079 -4026.648804
-4028.350836
TOT: 8109.7 -8289.6641 -8344.1880 -8291.2906
DFT: 8109.7 -8291.2906 -8344.1880 -8328.5463 -8333.4540
-8335.1560
FOR: 1 -0.0108456 -0.0565356 -0.0043571
FOR: 2 -0.0358136 -0.0331916 0.0015448
FOR: 3 -0.0202100 0.0934190 0.0107598
FOR: 4 0.0133020 0.0587368 -0.0012342
FOR: 5 0.0401936 -0.0289462 0.0002956
FOR: 6 0.0097053 -0.0333989 -0.0056022
convergence: 0.004000 0.000000 0.000001948 0.028 0.188 0.149
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001377
TR1 -8344.187971 2180.057583 53.020634 -8282.931185 -2641.564670
0.000000 3056.349026 27.125872 -503.167014 0.000000 -8344.187971
-8344.187971 0.000000
EXC -3982.859846 -4037.383773 -3984.486375 -4021.742047 -4026.649792
-4028.351822
TOT: 8189.4 -8289.6640 -8344.1880 -8291.2906
DFT: 8189.4 -8291.2906 -8344.1880 -8328.5462 -8333.4540
-8335.1560
FOR: 1 -0.0116172 -0.0555158 -0.0053168
FOR: 2 -0.0347007 -0.0405144 0.0011662
FOR: 3 -0.0198418 0.0947817 0.0118929
FOR: 4 0.0156268 0.0571654 -0.0013222
FOR: 5 0.0369016 -0.0388022 0.0006128
FOR: 6 0.0087118 -0.0136305 -0.0067129
convergence: 0.001377 0.000000 0.000000539 0.024 0.160 0.149
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001165
TR1 -8344.187970 2180.060818 53.004792 -8282.917617 -2641.564711
0.000000 3056.349026 27.125872 -503.180540 0.000000 -8344.187970
-8344.187970 0.000000
EXC -3982.858447 -4037.382355 -3984.484974 -4021.740618 -4026.648363
-4028.350386
TOT: 8269.1 -8289.6641 -8344.1880 -8291.2906
DFT: 8269.1 -8291.2906 -8344.1880 -8328.5462 -8333.4540
-8335.1560
FOR: 1 -0.0106915 -0.0624718 -0.0047956
FOR: 2 -0.0361171 -0.0401390 0.0015878
FOR: 3 -0.0160122 0.0935568 0.0113269
FOR: 4 0.0113287 0.0560388 -0.0012626
FOR: 5 0.0379122 -0.0394155 0.0003171
FOR: 6 0.0090784 -0.0091868 -0.0063579
convergence: 0.001165 0.000000 0.000000680 0.010 0.070 0.150
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000170
TR1 -8344.187970 2180.060650 53.010720 -8282.923797 -2641.564665
0.000000 3056.349026 27.125872 -503.174406 0.000000 -8344.187970
-8344.187970 0.000000
EXC -3982.858599 -4037.382507 -3984.485126 -4021.740768 -4026.648516
-4028.350536
TOT: 8343.8 -8289.6641 -8344.1880 -8291.2906
DFT: 8343.8 -8291.2906 -8344.1880 -8328.5462 -8333.4540
-8335.1560
FOR: 1 -0.0107287 -0.0635346 -0.0046142
FOR: 2 -0.0372675 -0.0387732 0.0016407
FOR: 3 -0.0169012 0.0938056 0.0109273
FOR: 4 0.0112396 0.0567271 -0.0011643
FOR: 5 0.0390388 -0.0376721 0.0002745
FOR: 6 0.0090583 -0.0113069 -0.0061378
convergence: 0.000170 0.000000 0.000000404 0.004 0.025 0.151
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000037
TR1 -8344.187970 2180.061638 53.008155 -8282.922084 -2641.564695
0.000000 3056.349026 27.125872 -503.176089 0.000000 -8344.187970
-8344.187970 0.000000
EXC -3982.857971 -4037.381866 -3984.484497 -4021.740125 -4026.647872
-4028.349892
TOT: 8413.6 -8289.6641 -8344.1880 -8291.2906
DFT: 8413.6 -8291.2906 -8344.1880 -8328.5462 -8333.4540
-8335.1560
FOR: 1 -0.0105001 -0.0629584 -0.0044932
FOR: 2 -0.0368028 -0.0384013 0.0016206
FOR: 3 -0.0177387 0.0931240 0.0106090
FOR: 4 0.0109299 0.0570443 -0.0011503
FOR: 5 0.0396088 -0.0370924 0.0001844
FOR: 6 0.0098627 -0.0159091 -0.0060181
convergence: 0.000037 0.000000 -0.000000011 0.005 0.033 0.151
ICGRAD: 7 -8344.18796975 0.150769 0.00000000 0.000000 pc
01 0.0572 1.0000 61.4256 0.0028 -0.0568
STEP,FORCE 0.009806 0.150769 -8344.187970
Ion123 1 1 1 -0.00695853 0.00039916 -0.00002262 1.0 1.0 1.0
Ion123 2 2 1 -0.13830792 -0.01343859 0.00136284 1.0 1.0 1.0
Ion123 3 3 1 -0.06999673 -0.13934116 -0.00055555 1.0 1.0 1.0
Ion123 4 4 1 0.06951763 -0.13020022 -0.00172330 1.0 1.0 1.0
Ion123 5 5 1 0.12493996 0.00343747 -0.00269309 1.0 1.0 1.0
Ion123 6 6 1 0.00627846 -0.25927507 -0.00013442 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.372009204847164430E-12
TR1 -8344.327915 2180.589017 48.473628 -8282.912621 -2641.561653
0.000000 3060.876870 27.125872 -507.856383 0.000000 -8344.327915
-8344.327915 0.000000
EXC -3982.855770 -4037.378463 -3984.482288 -4021.736510 -4026.643771
-4028.345628
TOT: 8528.6 -8289.8052 -8344.3279 -8291.4317
DFT: 8528.6 -8291.4317 -8344.3279 -8328.6860 -8333.5932
-8335.2951
FOR: 1 -0.3412617 -3.0480731 -0.2156130
FOR: 2 -2.1862903 -2.2689636 0.0925627
FOR: 3 -0.3297897 3.3430316 0.5685437
FOR: 4 0.3929312 1.7203614 -0.0396398
FOR: 5 1.8422263 -2.6162083 0.0150128
FOR: 6 0.3294621 2.7946701 -0.3500504
convergence: 0.000000 0.000000 -0.139945710 7.112 0.982 7.238
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 165.922018
TR1 -8344.234247 2180.618203 50.218870 -8284.761217 -2641.514489
0.000000 3060.876870 27.125872 -505.961283 0.000000 -8344.234247
-8344.234247 0.000000
EXC -3982.956180 -4037.432544 -3984.650904 -4021.736510 -4026.643771
-4028.345628
TOT: 8591.9 -8289.7579 -8344.2342 -8291.4526
DFT: 8591.9 -8291.4526 -8344.2342 -8328.5382 -8333.4455
-8335.1473
FOR: 1 0.0979401 2.0866974 0.0121834
FOR: 2 2.9802460 0.2377070 -0.0935066
FOR: 3 -0.0770719 -1.2262615 -0.1315690
FOR: 4 0.0625625 -0.7345620 0.0119430
FOR: 5 -3.2880965 -0.1261196 0.0656066
FOR: 6 -0.6342828 3.0514829 0.0115825
convergence: 165.922018 0.000000 0.093668658 10.993 1.834 5.994
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 101.183565
TR1 -8344.195998 2179.694707 55.793496 -8290.354144 -2641.510777
0.000000 3060.876870 27.125872 -500.333818 0.000000 -8344.195998
-8344.195998 0.000000
EXC -3983.063017 -4037.561531 -3984.720354 -4021.736510 -4026.643771
-4028.345628
TOT: 8648.2 -8289.6975 -8344.1960 -8291.3548
DFT: 8648.2 -8291.3548 -8344.1960 -8328.3710 -8333.2782
-8334.9801
FOR: 1 0.0979401 2.0866974 0.0121834
FOR: 2 2.9802460 0.2377070 -0.0935066
FOR: 3 -0.0770719 -1.2262615 -0.1315690
FOR: 4 0.0625625 -0.7345620 0.0119430
FOR: 5 -3.2880965 -0.1261196 0.0656066
FOR: 6 -0.6342828 3.0514829 0.0115825
convergence: 101.183565 0.000000 0.038248600 0.000 0.000 5.994
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 15.417597
TR1 -8344.185278 2179.900187 53.368936 -8287.923412 -2641.527948
0.000000 3060.876870 27.125872 -502.736660 0.000000 -8344.185278
-8344.185278 0.000000
EXC -3982.975751 -4037.478116 -3984.628442 -4021.736510 -4026.643771
-4028.345628
TOT: 8704.7 -8289.6829 -8344.1853 -8291.3356
DFT: 8704.7 -8291.3356 -8344.1853 -8328.4437 -8333.3509
-8335.0528
FOR: 1 0.0979401 2.0866974 0.0121834
FOR: 2 2.9802460 0.2377070 -0.0935066
FOR: 3 -0.0770719 -1.2262615 -0.1315690
FOR: 4 0.0625625 -0.7345620 0.0119430
FOR: 5 -3.2880965 -0.1261196 0.0656066
FOR: 6 -0.6342828 3.0514829 0.0115825
convergence: 15.417597 0.000000 0.010720488 0.000 0.000 5.994
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 6.693367
TR1 -8344.187930 2180.047602 52.616892 -8287.193445 -2641.544673
0.000000 3060.876870 27.125872 -503.452554 0.000000 -8344.187930
-8344.187930 0.000000
EXC -3982.892511 -4037.403651 -3984.529354 -4021.736510 -4026.643771
-4028.345628
TOT: 8761.1 -8289.6768 -8344.1879 -8291.3136
DFT: 8761.1 -8291.3136 -8344.1879 -8328.5208 -8333.4281
-8335.1299
FOR: 1 0.0979401 2.0866974 0.0121834
FOR: 2 2.9802460 0.2377070 -0.0935066
FOR: 3 -0.0770719 -1.2262615 -0.1315690
FOR: 4 0.0625625 -0.7345620 0.0119430
FOR: 5 -3.2880965 -0.1261196 0.0656066
FOR: 6 -0.6342828 3.0514829 0.0115825
convergence: 6.693367 0.000000 -0.002652379 0.000 0.000 5.994
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 1.926064
TR1 -8344.191072 2179.933222 53.652694 -8288.226892 -2641.542650
0.000000 3060.876870 27.125872 -502.424272 0.000000 -8344.191072
-8344.191072 0.000000
EXC -3982.913730 -4037.427751 -3984.544318 -4021.736510 -4026.643771
-4028.345628
TOT: 8817.6 -8289.6771 -8344.1911 -8291.3076
DFT: 8817.6 -8291.3076 -8344.1911 -8328.4998 -8333.4071
-8335.1089
FOR: 1 0.0979401 2.0866974 0.0121834
FOR: 2 2.9802460 0.2377070 -0.0935066
FOR: 3 -0.0770719 -1.2262615 -0.1315690
FOR: 4 0.0625625 -0.7345620 0.0119430
FOR: 5 -3.2880965 -0.1261196 0.0656066
FOR: 6 -0.6342828 3.0514829 0.0115825
convergence: 1.926064 0.000000 -0.003142014 0.000 0.000 5.994
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 2.932413
TR1 -8344.188813 2180.082802 52.880856 -8287.433835 -2641.550590
0.000000 3060.876870 27.125872 -503.207130 0.000000 -8344.188813
-8344.188813 0.000000
EXC -3982.880304 -4037.396669 -3984.507360 -4021.736510 -4026.643771
-4028.345628
TOT: 8874.0 -8289.6724 -8344.1888 -8291.2995
DFT: 8874.0 -8291.2995 -8344.1888 -8328.5287 -8333.4359
-8335.1378
FOR: 1 0.0979401 2.0866974 0.0121834
FOR: 2 2.9802460 0.2377070 -0.0935066
FOR: 3 -0.0770719 -1.2262615 -0.1315690
FOR: 4 0.0625625 -0.7345620 0.0119430
FOR: 5 -3.2880965 -0.1261196 0.0656066
FOR: 6 -0.6342828 3.0514829 0.0115825
convergence: 2.932413 0.000000 0.002259187 0.000 0.000 5.994
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.230320
TR1 -8344.188932 2180.121766 52.595090 -8287.136687 -2641.552912
0.000000 3060.876870 27.125872 -503.502075 0.000000 -8344.188932
-8344.188932 0.000000
EXC -3982.872375 -4037.389209 -3984.498985 -4021.747651 -4026.653494
-4028.354933
TOT: 8946.6 -8289.6721 -8344.1889 -8291.2987
DFT: 8946.6 -8291.2987 -8344.1889 -8328.5474 -8333.4532
-8335.1547
FOR: 1 0.0126402 -0.0681465 0.0064542
FOR: 2 0.0373587 -0.0584435 0.0058042
FOR: 3 0.0242932 -0.0533867 -0.0060386
FOR: 4 -0.0117454 -0.0215571 -0.0021053
FOR: 5 0.0048455 -0.0321723 -0.0050506
FOR: 6 0.0361369 -0.1050777 0.0033029
convergence: 0.230320 0.000000 -0.000118851 6.049 36.669 0.165
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.126288
TR1 -8344.188850 2180.068170 52.817936 -8287.328484 -2641.551072
0.000000 3060.876870 27.125872 -503.312037 0.000000 -8344.188850
-8344.188850 0.000000
EXC -3982.899412 -4037.416950 -3984.525995 -4021.775295 -4026.681356
-4028.382814
TOT: 9026.2 -8289.6713 -8344.1889 -8291.2979
DFT: 9026.2 -8291.2979 -8344.1889 -8328.5472 -8333.4533
-8335.1547
FOR: 1 -0.0044817 -0.0346494 -0.0102098
FOR: 2 -0.0557552 -0.0447468 0.0012484
FOR: 3 0.0078526 0.0568917 0.0219249
FOR: 4 0.0045069 0.0306919 -0.0036968
FOR: 5 0.0454666 -0.0355180 0.0009665
FOR: 6 0.0048071 -0.0041440 -0.0141549
convergence: 0.126288 0.000000 0.000081477 0.200 1.645 0.122
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.012819
TR1 -8344.188857 2180.079742 52.802797 -8287.320515 -2641.551379
0.000000 3060.876870 27.125872 -503.319705 0.000000 -8344.188857
-8344.188857 0.000000
EXC -3982.893596 -4037.411014 -3984.520153 -4021.769319 -4026.675347
-4028.376804
TOT: 9105.9 -8289.6714 -8344.1889 -8291.2980
DFT: 9105.9 -8291.2980 -8344.1889 -8328.5472 -8333.4532
-8335.1546
FOR: 1 -0.0023711 -0.0304225 -0.0050279
FOR: 2 -0.0400468 -0.0230821 0.0026954
FOR: 3 0.0063895 0.0312844 0.0128764
FOR: 4 0.0013230 0.0216405 -0.0024809
FOR: 5 0.0393921 -0.0146474 -0.0001059
FOR: 6 0.0086562 -0.0372530 -0.0079475
convergence: 0.012819 0.000000 -0.000006901 0.057 0.633 0.090
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.006639
TR1 -8344.188854 2180.063257 52.850735 -8287.366004 -2641.550907
0.000000 3060.876870 27.125872 -503.274684 0.000000 -8344.188854
-8344.188854 0.000000
EXC -3982.897882 -4037.415388 -3984.524440 -4021.773680 -4026.679755
-4028.381210
TOT: 9185.4 -8289.6713 -8344.1889 -8291.2979
DFT: 9185.4 -8291.2979 -8344.1889 -8328.5471 -8333.4532
-8335.1547
FOR: 1 -0.0045099 -0.0169620 -0.0047904
FOR: 2 -0.0396778 0.0018383 0.0012844
FOR: 3 -0.0062237 0.0276698 0.0099542
FOR: 4 0.0127203 0.0170878 -0.0012430
FOR: 5 0.0300866 0.0017284 0.0007127
FOR: 6 -0.0002783 -0.0212720 -0.0060407
convergence: 0.006639 0.000000 0.000003318 0.043 0.627 0.068
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001670
TR1 -8344.188855 2180.055011 52.845881 -8287.357384 -2641.550843
0.000000 3060.876870 27.125872 -503.283369 0.000000 -8344.188855
-8344.188855 0.000000
EXC -3982.900239 -4037.417856 -3984.526798 -4021.776137 -4026.682250
-4028.383705
TOT: 9265.2 -8289.6712 -8344.1889 -8291.2978
DFT: 9265.2 -8291.2978 -8344.1889 -8328.5471 -8333.4532
-8335.1547
FOR: 1 -0.0059209 -0.0207160 -0.0070247
FOR: 2 -0.0485499 -0.0041217 0.0008760
FOR: 3 -0.0081590 0.0445758 0.0135293
FOR: 4 0.0149432 0.0244164 -0.0015718
FOR: 5 0.0340735 -0.0077020 0.0014986
FOR: 6 -0.0033100 -0.0039155 -0.0085142
convergence: 0.001670 0.000000 -0.000001127 0.030 0.356 0.085
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.002169
TR1 -8344.188854 2180.066557 52.813152 -8287.330970 -2641.551115
0.000000 3060.876870 27.125872 -503.309510 0.000000 -8344.188854
-8344.188854 0.000000
EXC -3982.895341 -4037.412863 -3984.521895 -4021.771131 -4026.677224
-4028.378669
TOT: 9344.9 -8289.6713 -8344.1889 -8291.2979
DFT: 9344.9 -8291.2979 -8344.1889 -8328.5471 -8333.4532
-8335.1547
FOR: 1 -0.0040580 -0.0327510 -0.0035245
FOR: 2 -0.0371560 -0.0046746 0.0022286
FOR: 3 -0.0086712 0.0357287 0.0087191
FOR: 4 0.0132556 0.0218563 -0.0013604
FOR: 5 0.0302338 -0.0082031 0.0003158
FOR: 6 0.0018861 -0.0177614 -0.0054281
convergence: 0.002169 0.000000 0.000001406 0.025 0.331 0.077
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000200
TR1 -8344.188853 2180.063725 52.828471 -8287.344744 -2641.550993
0.000000 3060.876870 27.125872 -503.295858 0.000000 -8344.188853
-8344.188853 0.000000
EXC -3982.896902 -4037.414468 -3984.523457 -4021.772733 -4026.678842
-4028.380288
TOT: 9420.3 -8289.6713 -8344.1889 -8291.2978
DFT: 9420.3 -8291.2978 -8344.1889 -8328.5471 -8333.4532
-8335.1547
FOR: 1 -0.0048728 -0.0297773 -0.0043276
FOR: 2 -0.0414467 -0.0028095 0.0019766
FOR: 3 -0.0105452 0.0403517 0.0099041
FOR: 4 0.0148138 0.0237168 -0.0013199
FOR: 5 0.0321486 -0.0072284 0.0006083
FOR: 6 0.0003054 -0.0122957 -0.0060770
convergence: 0.000200 0.000000 0.000000201 0.010 0.125 0.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000089
TR1 -8344.188853 2180.064101 52.824078 -8287.340783 -2641.551043
0.000000 3060.876870 27.125872 -503.299769 0.000000 -8344.188853
-8344.188853 0.000000
EXC -3982.896374 -4037.413940 -3984.522929 -4021.772203 -4026.678315
-4028.379762
TOT: 9490.8 -8289.6713 -8344.1889 -8291.2978
DFT: 9490.8 -8291.2978 -8344.1889 -8328.5471 -8333.4532
-8335.1547
FOR: 1 -0.0043554 -0.0305433 -0.0040853
FOR: 2 -0.0405783 -0.0055848 0.0020545
FOR: 3 -0.0093054 0.0372858 0.0096854
FOR: 4 0.0142270 0.0225529 -0.0013967
FOR: 5 0.0330040 -0.0092940 0.0005131
FOR: 6 0.0019121 -0.0152120 -0.0059259
convergence: 0.000089 0.000000 0.000000035 0.006 0.077 0.080
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000011
TR1 -8344.188853 2180.064159 52.822682 -8287.339525 -2641.551055
0.000000 3060.876870 27.125872 -503.301015 0.000000 -8344.188853
-8344.188853 0.000000
EXC -3982.896236 -4037.413808 -3984.522790 -4021.772068 -4026.678185
-4028.379631
TOT: 9551.8 -8289.6713 -8344.1889 -8291.2978
DFT: 9551.8 -8291.2978 -8344.1889 -8328.5471 -8333.4532
-8335.1547
FOR: 1 -0.0043589 -0.0311996 -0.0040513
FOR: 2 -0.0407554 -0.0058130 0.0020980
FOR: 3 -0.0094851 0.0372759 0.0096314
FOR: 4 0.0143661 0.0226236 -0.0013900
FOR: 5 0.0331724 -0.0096315 0.0005051
FOR: 6 0.0020253 -0.0150957 -0.0058561
convergence: 0.000011 0.000000 0.000000096 0.001 0.011 0.080
cubfit_2pt: -8344.18796975 0.001256 -8344.18885326 0.000580 :: -8344.1880
-0.0013 0.0003 0.0000 -8344.1880 -0.0013 0.0004 -0.0001 12 1.8591
-0.0012
ICGRAD: 8 -8344.18796975 0.150769 -8344.18885326 0.080375 c-
12 0.0572 1.8591 61.4256 0.0000 0.0000
STEP,FORCE 0.008424 0.080375 -8344.188853
Ion123 1 1 1 -0.00697769 0.00019986 -0.00004285 1.0 1.0 1.0
Ion123 2 2 1 -0.13843638 -0.01358716 0.00136960 1.0 1.0 1.0
Ion123 3 3 1 -0.07000764 -0.13912231 -0.00050801 1.0 1.0 1.0
Ion123 4 4 1 0.06953587 -0.13009041 -0.00172751 1.0 1.0 1.0
Ion123 5 5 1 0.12504839 0.00326805 -0.00269184 1.0 1.0 1.0
Ion123 6 6 1 0.00629467 -0.25910221 -0.00016278 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.371424597989297886E-12
TR1 -8344.291597 2180.534021 48.915858 -8287.335459 -2641.548828
0.000000 3064.781589 27.125872 -507.314770 0.000000 -8344.291597
-8344.291597 0.000000
EXC -3982.894990 -4037.411469 -3984.521554 -4021.769550 -4026.675231
-4028.376531
TOT: 9666.8 -8289.7751 -8344.2916 -8291.4017
DFT: 9666.8 -8291.4017 -8344.2916 -8328.6497 -8333.5554
-8335.2567
FOR: 1 -0.2895055 -2.5894349 -0.1830109
FOR: 2 -1.8863005 -1.9206434 0.0811060
FOR: 3 -0.2748027 2.8292411 0.4879159
FOR: 4 0.3440926 1.4528437 -0.0347739
FOR: 5 1.5822465 -2.2232428 0.0122282
FOR: 6 0.2773911 2.3963133 -0.3028950
convergence: 0.000000 0.000000 -0.102743542 6.105 0.991 6.163
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 122.390929
TR1 -8344.223188 2180.555641 50.435680 -8288.933652 -2641.511308
0.000000 3064.781589 27.125872 -505.685689 0.000000 -8344.223188
-8344.223188 0.000000
EXC -3982.976751 -4037.455797 -3984.659095 -4021.769550 -4026.675231
-4028.376531
TOT: 9730.1 -8289.7441 -8344.2232 -8291.4265
DFT: 9730.1 -8291.4265 -8344.2232 -8328.5369 -8333.4426
-8335.1439
FOR: 1 0.0973978 1.7963243 0.0079717
FOR: 2 2.9700549 0.0272529 -0.0853771
FOR: 3 -0.0375407 -1.1091186 -0.1105015
FOR: 4 0.0381263 -0.6636400 0.0103617
FOR: 5 -3.2258796 -0.3385939 0.0614646
FOR: 6 -0.5784213 3.0916498 0.0065348
convergence: 122.390929 0.000000 0.068408917 9.763 1.670 5.845
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 74.719967
TR1 -8344.194586 2179.731962 55.252269 -8293.771515 -2641.505396
0.000000 3064.781589 27.125872 -500.825136 0.000000 -8344.194586
-8344.194586 0.000000
EXC -3983.075147 -4037.572369 -3984.726251 -4021.769550 -4026.675231
-4028.376531
TOT: 9786.5 -8289.6974 -8344.1946 -8291.3485
DFT: 9786.5 -8291.3485 -8344.1946 -8328.3918 -8333.2974
-8334.9987
FOR: 1 0.0973978 1.7963243 0.0079717
FOR: 2 2.9700549 0.0272529 -0.0853771
FOR: 3 -0.0375407 -1.1091186 -0.1105015
FOR: 4 0.0381263 -0.6636400 0.0103617
FOR: 5 -3.2258796 -0.3385939 0.0614646
FOR: 6 -0.5784213 3.0916498 0.0065348
convergence: 74.719967 0.000000 0.028601748 0.000 0.000 5.845
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 11.464198
TR1 -8344.186679 2179.915095 53.143809 -8291.658719 -2641.520208
0.000000 3064.781589 27.125872 -502.915214 0.000000 -8344.186679
-8344.186679 0.000000
EXC -3982.998273 -4037.498617 -3984.645588 -4021.769550 -4026.675231
-4028.376531
TOT: 9842.8 -8289.6863 -8344.1867 -8291.3337
DFT: 9842.8 -8291.3337 -8344.1867 -8328.4576 -8333.3633
-8335.0646
FOR: 1 0.0973978 1.7963243 0.0079717
FOR: 2 2.9700549 0.0272529 -0.0853771
FOR: 3 -0.0375407 -1.1091186 -0.1105015
FOR: 4 0.0381263 -0.6636400 0.0103617
FOR: 5 -3.2258796 -0.3385939 0.0614646
FOR: 6 -0.5784213 3.0916498 0.0065348
convergence: 11.464198 0.000000 0.007906665 0.000 0.000 5.845
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 4.954768
TR1 -8344.188449 2180.052209 52.481852 -8291.021227 -2641.534139
0.000000 3064.781589 27.125872 -503.540545 0.000000 -8344.188449
-8344.188449 0.000000
EXC -3982.924402 -4037.431536 -3984.558780 -4021.769550 -4026.675231
-4028.376531
TOT: 9899.3 -8289.6813 -8344.1884 -8291.3157
DFT: 9899.3 -8291.3157 -8344.1884 -8328.5265 -8333.4321
-8335.1334
FOR: 1 0.0973978 1.7963243 0.0079717
FOR: 2 2.9700549 0.0272529 -0.0853771
FOR: 3 -0.0375407 -1.1091186 -0.1105015
FOR: 4 0.0381263 -0.6636400 0.0103617
FOR: 5 -3.2258796 -0.3385939 0.0614646
FOR: 6 -0.5784213 3.0916498 0.0065348
convergence: 4.954768 0.000000 -0.001769820 0.000 0.000 5.845
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 1.395338
TR1 -8344.190731 2179.953808 53.379408 -8291.916549 -2641.532016
0.000000 3064.781589 27.125872 -502.649626 0.000000 -8344.190731
-8344.190731 0.000000
EXC -3982.944199 -4037.453428 -3984.573807 -4021.769550 -4026.675231
-4028.376531
TOT: 9955.7 -8289.6815 -8344.1907 -8291.3111
DFT: 9955.7 -8291.3111 -8344.1907 -8328.5069 -8333.4125
-8335.1138
FOR: 1 0.0973978 1.7963243 0.0079717
FOR: 2 2.9700549 0.0272529 -0.0853771
FOR: 3 -0.0375407 -1.1091186 -0.1105015
FOR: 4 0.0381263 -0.6636400 0.0103617
FOR: 5 -3.2258796 -0.3385939 0.0614646
FOR: 6 -0.5784213 3.0916498 0.0065348
convergence: 1.395338 0.000000 -0.002281723 0.000 0.000 5.845
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 2.202941
TR1 -8344.189027 2180.083297 52.708602 -8291.226178 -2641.538820
0.000000 3064.781589 27.125872 -503.331490 0.000000 -8344.189027
-8344.189027 0.000000
EXC -3982.915661 -4037.426725 -3984.542627 -4021.769550 -4026.675231
-4028.376531
TOT: 10012.1 -8289.6780 -8344.1890 -8291.3049
DFT: 10012.1 -8291.3049 -8344.1890 -8328.5319 -8333.4375
-8335.1388
FOR: 1 0.0973978 1.7963243 0.0079717
FOR: 2 2.9700549 0.0272529 -0.0853771
FOR: 3 -0.0375407 -1.1091186 -0.1105015
FOR: 4 0.0381263 -0.6636400 0.0103617
FOR: 5 -3.2258796 -0.3385939 0.0614646
FOR: 6 -0.5784213 3.0916498 0.0065348
convergence: 2.202941 0.000000 0.001703838 0.000 0.000 5.845
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.171773
TR1 -8344.189125 2180.119668 52.453504 -8290.961692 -2641.540900
0.000000 3064.781589 27.125872 -503.593994 0.000000 -8344.189125
-8344.189125 0.000000
EXC -3982.908099 -4037.419542 -3984.534723 -4021.777947 -4026.682415
-4028.383360
TOT: 10085.2 -8289.6777 -8344.1891 -8291.3043
DFT: 10085.2 -8291.3043 -8344.1891 -8328.5475 -8333.4520
-8335.1529
FOR: 1 0.0158313 -0.0355888 0.0055173
FOR: 2 0.0228881 -0.0244580 0.0056563
FOR: 3 0.0272538 -0.0905893 -0.0043698
FOR: 4 -0.0050690 -0.0460951 -0.0022020
FOR: 5 0.0036204 -0.0056084 -0.0038235
FOR: 6 0.0250963 -0.0934049 0.0022270
convergence: 0.171773 0.000000 -0.000097713 5.878 38.554 0.152
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.096317
TR1 -8344.189062 2180.071081 52.655940 -8291.135946 -2641.539226
0.000000 3064.781589 27.125872 -503.421352 0.000000 -8344.189062
-8344.189062 0.000000
EXC -3982.932696 -4037.444767 -3984.559307 -4021.803104 -4026.707769
-4028.408730
TOT: 10164.8 -8289.6770 -8344.1891 -8291.3036
DFT: 10164.8 -8291.3036 -8344.1891 -8328.5474 -8333.4521
-8335.1530
FOR: 1 0.0006754 -0.0062145 -0.0090367
FOR: 2 -0.0583635 -0.0128623 0.0016664
FOR: 3 0.0128179 0.0065519 0.0199133
FOR: 4 0.0088844 0.0003851 -0.0032148
FOR: 5 0.0394998 -0.0086507 0.0013993
FOR: 6 -0.0015457 -0.0072553 -0.0129031
convergence: 0.096317 0.000000 0.000062616 0.174 2.203 0.079
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.009663
TR1 -8344.189067 2180.080193 52.643962 -8291.130359 -2641.539471
0.000000 3064.781589 27.125872 -503.426698 0.000000 -8344.189066
-8344.189066 0.000000
EXC -3982.927695 -4037.439657 -3984.554286 -4021.797963 -4026.702601
-4028.403559
TOT: 10244.5 -8289.6771 -8344.1891 -8291.3037
DFT: 10244.5 -8291.3037 -8344.1891 -8328.5474 -8333.4520
-8335.1530
FOR: 1 0.0024925 -0.0022020 -0.0045629
FOR: 2 -0.0446507 0.0067391 0.0029415
FOR: 3 0.0110806 -0.0159660 0.0118451
FOR: 4 0.0064039 -0.0077431 -0.0023423
FOR: 5 0.0340844 0.0095630 0.0005357
FOR: 6 0.0014965 -0.0348479 -0.0075501
convergence: 0.009663 0.000000 -0.000004221 0.049 0.681 0.072
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.004835
TR1 -8344.189065 2180.066224 52.684999 -8291.169521 -2641.539058
0.000000 3064.781589 27.125872 -503.387946 0.000000 -8344.189065
-8344.189065 0.000000
EXC -3982.931315 -4037.443348 -3984.557907 -4021.801645 -4026.706320
-4028.407277
TOT: 10324.2 -8289.6770 -8344.1891 -8291.3036
DFT: 10324.2 -8291.3036 -8344.1891 -8328.5474 -8333.4520
-8335.1530
FOR: 1 0.0007621 0.0094233 -0.0042882
FOR: 2 -0.0440270 0.0281807 0.0015388
FOR: 3 0.0002530 -0.0195146 0.0091410
FOR: 4 0.0159774 -0.0118482 -0.0013335
FOR: 5 0.0260158 0.0237223 0.0012223
FOR: 6 -0.0061785 -0.0216621 -0.0058355
convergence: 0.004835 0.000000 0.000001957 0.037 0.496 0.074
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001208
TR1 -8344.189065 2180.058893 52.681911 -8291.163091 -2641.538991
0.000000 3064.781589 27.125872 -503.394443 0.000000 -8344.189065
-8344.189065 0.000000
EXC -3982.933469 -4037.445598 -3984.560062 -4021.803886 -4026.708594
-4028.409552
TOT: 10403.8 -8289.6769 -8344.1891 -8291.3035
DFT: 10403.8 -8291.3035 -8344.1891 -8328.5474 -8333.4521
-8335.1530
FOR: 1 -0.0004130 0.0062179 -0.0062778
FOR: 2 -0.0515678 0.0232684 0.0012236
FOR: 3 -0.0013980 -0.0048367 0.0122664
FOR: 4 0.0179354 -0.0054809 -0.0016276
FOR: 5 0.0294140 0.0157715 0.0017838
FOR: 6 -0.0087850 -0.0069664 -0.0079567
convergence: 0.001208 0.000000 -0.000000784 0.026 0.362 0.072
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001679
TR1 -8344.189064 2180.069373 52.651952 -8291.138943 -2641.539233
0.000000 3064.781589 27.125872 -503.418349 0.000000 -8344.189064
-8344.189064 0.000000
EXC -3982.929019 -4037.441060 -3984.555608 -4021.799336 -4026.704025
-4028.404974
TOT: 10483.5 -8289.6770 -8344.1891 -8291.3036
DFT: 10483.5 -8291.3036 -8344.1891 -8328.5473 -8333.4520
-8335.1530
FOR: 1 0.0012907 -0.0044807 -0.0032790
FOR: 2 -0.0415043 0.0228926 0.0024421
FOR: 3 -0.0018981 -0.0128613 0.0080135
FOR: 4 0.0165774 -0.0079133 -0.0015277
FOR: 5 0.0259641 0.0151830 0.0007150
FOR: 6 -0.0042928 -0.0188313 -0.0052252
convergence: 0.001679 0.000000 0.000001165 0.022 0.347 0.065
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000153
TR1 -8344.189064 2180.066963 52.665453 -8291.151130 -2641.539125
0.000000 3064.781589 27.125872 -503.406270 0.000000 -8344.189064
-8344.189064 0.000000
EXC -3982.930375 -4037.442452 -3984.556964 -4021.800725 -4026.705427
-4028.406377
TOT: 10557.9 -8289.6770 -8344.1891 -8291.3036
DFT: 10557.9 -8291.3036 -8344.1891 -8328.5473 -8333.4520
-8335.1530
FOR: 1 0.0006342 -0.0018573 -0.0039679
FOR: 2 -0.0450274 0.0244449 0.0022208
FOR: 3 -0.0034223 -0.0091294 0.0090030
FOR: 4 0.0178023 -0.0063408 -0.0015154
FOR: 5 0.0276189 0.0160409 0.0009464
FOR: 6 -0.0054969 -0.0147590 -0.0057733
convergence: 0.000153 0.000000 0.000000010 0.008 0.121 0.067
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000060
TR1 -8344.189064 2180.067160 52.662411 -8291.148410 -2641.539161
0.000000 3064.781589 27.125872 -503.408954 0.000000 -8344.189064
-8344.189064 0.000000
EXC -3982.929994 -4037.442071 -3984.556583 -4021.800343 -4026.705048
-4028.405999
TOT: 10628.5 -8289.6770 -8344.1891 -8291.3036
DFT: 10628.5 -8291.3036 -8344.1891 -8328.5473 -8333.4520
-8335.1530
FOR: 1 0.0010572 -0.0024361 -0.0038360
FOR: 2 -0.0444649 0.0223165 0.0023182
FOR: 3 -0.0024285 -0.0115455 0.0088378
FOR: 4 0.0173621 -0.0073545 -0.0015700
FOR: 5 0.0283351 0.0143675 0.0008263
FOR: 6 -0.0043029 -0.0166746 -0.0056355
convergence: 0.000060 0.000000 0.000000034 0.005 0.070 0.066
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000009
TR1 -8344.189064 2180.067225 52.661098 -8291.147251 -2641.539171
0.000000 3064.781589 27.125872 -503.410103 0.000000 -8344.189064
-8344.189064 0.000000
EXC -3982.929864 -4037.441947 -3984.556453 -4021.800217 -4026.704925
-4028.405876
TOT: 10688.7 -8289.6770 -8344.1891 -8291.3036
DFT: 10688.7 -8291.3036 -8344.1891 -8328.5473 -8333.4520
-8335.1530
FOR: 1 0.0010996 -0.0029127 -0.0038154
FOR: 2 -0.0445533 0.0221363 0.0023498
FOR: 3 -0.0025137 -0.0116871 0.0087848
FOR: 4 0.0174632 -0.0073723 -0.0015678
FOR: 5 0.0284858 0.0140687 0.0008029
FOR: 6 -0.0041576 -0.0166306 -0.0055689
convergence: 0.000009 0.000000 0.000000068 0.001 0.010 0.066
ICGRAD: 9 -8344.18906405 0.066495 0.00000000 0.000000 pc
01 0.0799 1.0000 68.0252 0.0669 -0.0223
STEP,FORCE 0.005727 0.066495 -8344.189064
Ion123 1 1 1 -0.00697844 0.00013343 -0.00006861 1.0 1.0 1.0
Ion123 2 2 1 -0.13864882 -0.01352880 0.00138394 1.0 1.0 1.0
Ion123 3 3 1 -0.07002061 -0.13911544 -0.00044846 1.0 1.0 1.0
Ion123 4 4 1 0.06961053 -0.13009366 -0.00173700 1.0 1.0 1.0
Ion123 5 5 1 0.12519128 0.00328502 -0.00268723 1.0 1.0 1.0
Ion123 6 6 1 0.00628241 -0.25912962 -0.00020005 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.374778096422972459E-12
TR1 -8344.233736 2180.038312 57.201406 -8291.143819 -2641.537131
0.000000 3060.265125 27.125872 -498.943783 0.000000 -8344.233736
-8344.233736 0.000000
EXC -3982.924354 -4037.438462 -3984.550947 -4021.797115 -4026.702605
-4028.403816
TOT: 10803.6 -8289.7196 -8344.2337 -8291.3462
DFT: 10803.6 -8291.3462 -8344.2337 -8328.5924 -8333.4979
-8335.1991
FOR: 1 0.0036865 -0.9124842 -0.2689991
FOR: 2 -3.2572275 0.8321522 0.1620102
FOR: 3 -0.1664780 0.0655513 0.5955362
FOR: 4 1.0605286 -0.0163474 -0.0999056
FOR: 5 2.1852944 0.2513488 0.0371437
FOR: 6 -0.1443756 -0.4299746 -0.3698001
convergence: 0.000000 0.000000 -0.044672000 4.290 0.986 4.352
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 55.982716
TR1 -8344.205363 2179.874872 55.384414 -8289.304779 -2641.532636
0.000000 3060.265125 27.125872 -500.758945 0.000000 -8344.205363
-8344.205363 0.000000
EXC -3982.919994 -4037.416012 -3984.580393 -4021.797115 -4026.702605
-4028.403816
TOT: 10867.0 -8289.7093 -8344.2054 -8291.3697
DFT: 10867.0 -8291.3697 -8344.2054 -8328.5865 -8333.4920
-8335.1932
FOR: 1 -0.1819829 -0.3467671 0.0024161
FOR: 2 4.2046140 -1.6674764 -0.1347316
FOR: 3 0.4763366 0.6743448 -0.1334181
FOR: 4 -0.7719535 0.3305968 0.0388437
FOR: 5 -3.7920471 -1.7114313 0.0625047
FOR: 6 -0.2276370 3.8336328 0.0389162
convergence: 55.982716 0.000000 0.028373144 11.189 1.521 7.355
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 32.410123
TR1 -8344.190823 2180.033919 50.828286 -8284.659742 -2641.565863
0.000000 3060.265125 27.125872 -505.356214 0.000000 -8344.190823
-8344.190823 0.000000
EXC -3982.816861 -4037.328347 -3984.459383 -4021.797115 -4026.702605
-4028.403816
TOT: 10923.3 -8289.6793 -8344.1908 -8291.3219
DFT: 10923.3 -8291.3219 -8344.1908 -8328.6596 -8333.5651
-8335.2663
FOR: 1 -0.1819829 -0.3467671 0.0024161
FOR: 2 4.2046140 -1.6674764 -0.1347316
FOR: 3 0.4763366 0.6743448 -0.1334181
FOR: 4 -0.7719535 0.3305968 0.0388437
FOR: 5 -3.7920471 -1.7114313 0.0625047
FOR: 6 -0.2276370 3.8336328 0.0389162
convergence: 32.410123 0.000000 0.014540244 0.000 0.000 7.355
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 4.619048
TR1 -8344.189424 2180.155884 52.925938 -8286.801208 -2641.554947
0.000000 3060.265125 27.125872 -503.224266 0.000000 -8344.189424
-8344.189424 0.000000
EXC -3982.858235 -4037.369797 -3984.497497 -4021.797115 -4026.702605
-4028.403816
TOT: 10979.7 -8289.6779 -8344.1894 -8291.3171
DFT: 10979.7 -8291.3171 -8344.1894 -8328.6167 -8333.5222
-8335.2234
FOR: 1 -0.1819829 -0.3467671 0.0024161
FOR: 2 4.2046140 -1.6674764 -0.1347316
FOR: 3 0.4763366 0.6743448 -0.1334181
FOR: 4 -0.7719535 0.3305968 0.0388437
FOR: 5 -3.7920471 -1.7114313 0.0625047
FOR: 6 -0.2276370 3.8336328 0.0389162
convergence: 4.619048 0.000000 0.001398755 0.000 0.000 7.355
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 3.242345
TR1 -8344.189053 2180.144182 52.361460 -8286.211471 -2641.560030
0.000000 3060.265125 27.125872 -503.808549 0.000000 -8344.189053
-8344.189053 0.000000
EXC -3982.863422 -4037.381272 -3984.493714 -4021.797115 -4026.702605
-4028.403816
TOT: 11036.0 -8289.6712 -8344.1891 -8291.3015
DFT: 11036.0 -8291.3015 -8344.1891 -8328.6049 -8333.5104
-8335.2116
FOR: 1 -0.1819829 -0.3467671 0.0024161
FOR: 2 4.2046140 -1.6674764 -0.1347316
FOR: 3 0.4763366 0.6743448 -0.1334181
FOR: 4 -0.7719535 0.3305968 0.0388437
FOR: 5 -3.7920471 -1.7114313 0.0625047
FOR: 6 -0.2276370 3.8336328 0.0389162
convergence: 3.242345 0.000000 0.000371159 0.000 0.000 7.355
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.525505
TR1 -8344.189256 2180.134089 52.265471 -8286.110602 -2641.559797
0.000000 3060.265125 27.125872 -503.909854 0.000000 -8344.189256
-8344.189256 0.000000
EXC -3982.871115 -4037.389940 -3984.499642 -4021.797115 -4026.702605
-4028.403816
TOT: 11092.4 -8289.6704 -8344.1893 -8291.2990
DFT: 11092.4 -8291.2990 -8344.1893 -8328.5964 -8333.5019
-8335.2031
FOR: 1 -0.1819829 -0.3467671 0.0024161
FOR: 2 4.2046140 -1.6674764 -0.1347316
FOR: 3 0.4763366 0.6743448 -0.1334181
FOR: 4 -0.7719535 0.3305968 0.0388437
FOR: 5 -3.7920471 -1.7114313 0.0625047
FOR: 6 -0.2276370 3.8336328 0.0389162
convergence: 0.525505 0.000000 -0.000203132 0.000 0.000 7.355
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.439024
TR1 -8344.189248 2180.037130 52.975956 -8286.831883 -2641.552636
0.000000 3060.265125 27.125872 -503.195726 0.000000 -8344.189248
-8344.189248 0.000000
EXC -3982.910497 -4037.429692 -3984.537296 -4021.797115 -4026.702605
-4028.403816
TOT: 11157.2 -8289.6701 -8344.1892 -8291.2969
DFT: 11157.2 -8291.2969 -8344.1892 -8328.5567 -8333.4622
-8335.1634
FOR: 1 -0.1619359 -0.0895405 0.0150582
FOR: 2 1.0480848 -0.1358816 -0.0657052
FOR: 3 0.2550976 0.4905134 -0.1181024
FOR: 4 -0.5304478 0.2423624 0.0268059
FOR: 5 -0.8774106 0.0818470 0.0167352
FOR: 6 -0.0479387 0.4649384 0.0407191
convergence: 0.439024 0.000000 0.000008375 5.969 3.559 1.677
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.068214
TR1 -8344.189277 2180.044158 52.957392 -8286.824081 -2641.552991
0.000000 3060.265125 27.125872 -503.203201 0.000000 -8344.189277
-8344.189277 0.000000
EXC -3982.903553 -4037.422634 -3984.530203 -4021.781188 -4026.687779
-4028.389306
TOT: 11229.8 -8289.6702 -8344.1893 -8291.2968
DFT: 11229.8 -8291.2968 -8344.1893 -8328.5478 -8333.4544
-8335.1559
FOR: 1 0.0083368 0.0258555 0.0086116
FOR: 2 0.0463529 -0.0255781 0.0084492
FOR: 3 -0.0061011 -0.0367800 -0.0064968
FOR: 4 -0.0126152 -0.0175022 -0.0011124
FOR: 5 -0.0169166 -0.0300985 -0.0038733
FOR: 6 0.0063583 -0.0090894 0.0006814
convergence: 0.068214 0.000000 -0.000029191 1.656 19.909 0.083
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.039673
TR1 -8344.189255 2180.071858 52.872099 -8286.761669 -2641.553192
0.000000 3060.265125 27.125872 -503.265391 0.000000 -8344.189255
-8344.189255 0.000000
EXC -3982.890231 -4037.408868 -3984.516836 -4021.767388 -4026.673881
-4028.375394
TOT: 11309.5 -8289.6706 -8344.1893 -8291.2972
DFT: 11309.5 -8291.2972 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0043359 -0.0204357 -0.0128451
FOR: 2 -0.0266657 0.0123616 0.0018804
FOR: 3 0.0112420 0.0083447 0.0228585
FOR: 4 0.0072336 -0.0078204 -0.0021024
FOR: 5 0.0215747 0.0133117 0.0043141
FOR: 6 -0.0052541 -0.0149241 -0.0140368
convergence: 0.039673 0.000000 0.000021541 0.131 2.237 0.058
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.004952
TR1 -8344.189253 2180.070917 52.867867 -8286.754508 -2641.553211
0.000000 3060.265125 27.125872 -503.272531 0.000000 -8344.189253
-8344.189253 0.000000
EXC -3982.891800 -4037.410505 -3984.518406 -4021.769023 -4026.675529
-4028.377043
TOT: 11392.7 -8289.6705 -8344.1893 -8291.2972
DFT: 11392.7 -8291.2972 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0030869 -0.0098078 -0.0077627
FOR: 2 -0.0010329 0.0045828 0.0020573
FOR: 3 0.0073436 0.0029853 0.0150449
FOR: 4 0.0006268 -0.0068064 -0.0016653
FOR: 5 0.0022671 0.0053579 0.0027584
FOR: 6 -0.0046166 -0.0040204 -0.0097190
convergence: 0.004952 0.000000 0.000001989 0.040 1.500 0.027
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.003227
TR1 -8344.189253 2180.083711 52.825998 -8286.714214 -2641.553780
0.000000 3060.265125 27.125872 -503.312256 0.000000 -8344.189253
-8344.189253 0.000000
EXC -3982.887617 -4037.406283 -3984.514216 -4021.764801 -4026.671281
-4028.372805
TOT: 11472.3 -8289.6706 -8344.1893 -8291.2972
DFT: 11472.3 -8291.2972 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0066761 -0.0024351 -0.0030023
FOR: 2 0.0139479 0.0037256 0.0000399
FOR: 3 -0.0022967 0.0037391 0.0052597
FOR: 4 0.0025645 -0.0067763 -0.0005660
FOR: 5 -0.0089006 0.0081838 0.0017325
FOR: 6 -0.0027547 -0.0004149 -0.0035026
convergence: 0.003227 0.000000 0.000000237 0.026 1.144 0.023
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.001406
TR1 -8344.189253 2180.085394 52.838662 -8286.728031 -2641.553678
0.000000 3060.265125 27.125872 -503.298541 0.000000 -8344.189253
-8344.189253 0.000000
EXC -3982.887566 -4037.406201 -3984.514164 -4021.764723 -4026.671200
-4028.372724
TOT: 11552.0 -8289.6706 -8344.1893 -8291.2972
DFT: 11552.0 -8291.2972 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0072774 -0.0077315 -0.0050609
FOR: 2 0.0006958 0.0074847 0.0001318
FOR: 3 -0.0013004 0.0060863 0.0091946
FOR: 4 0.0070212 -0.0069560 -0.0010106
FOR: 5 0.0006629 0.0108829 0.0022210
FOR: 6 -0.0032670 -0.0049609 -0.0056316
convergence: 0.001406 0.000000 -0.000000113 0.020 0.800 0.025
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000515
TR1 -8344.189253 2180.080685 52.857201 -8286.743738 -2641.553590
0.000000 3060.265125 27.125872 -503.282922 0.000000 -8344.189253
-8344.189253 0.000000
EXC -3982.889538 -4037.408219 -3984.516139 -4021.766748 -4026.673239
-4028.374769
TOT: 11630.1 -8289.6706 -8344.1893 -8291.2972
DFT: 11630.1 -8291.2972 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0064387 -0.0070230 -0.0042541
FOR: 2 -0.0047477 0.0068521 0.0017459
FOR: 3 -0.0043613 0.0026476 0.0094646
FOR: 4 0.0108987 -0.0076509 -0.0014884
FOR: 5 0.0049771 0.0073314 0.0014800
FOR: 6 -0.0028468 -0.0054156 -0.0059645
convergence: 0.000515 0.000000 0.000000491 0.010 0.406 0.025
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000063
TR1 -8344.189252 2180.080248 52.855074 -8286.741253 -2641.553634
0.000000 3060.265125 27.125872 -503.285362 0.000000 -8344.189252
-8344.189252 0.000000
EXC -3982.889441 -4037.408126 -3984.516041 -4021.766657 -4026.673148
-4028.374681
TOT: 11700.2 -8289.6706 -8344.1893 -8291.2972
DFT: 11700.2 -8291.2972 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0066772 -0.0064227 -0.0037960
FOR: 2 -0.0053228 0.0070496 0.0018228
FOR: 3 -0.0052060 0.0027134 0.0087681
FOR: 4 0.0108280 -0.0074318 -0.0014722
FOR: 5 0.0049747 0.0072841 0.0012985
FOR: 6 -0.0028489 -0.0043292 -0.0054856
convergence: 0.000063 0.000000 0.000000087 0.002 0.078 0.025
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000017
TR1 -8344.189252 2180.079364 52.858503 -8286.743745 -2641.553612
0.000000 3060.265125 27.125872 -503.282892 0.000000 -8344.189252
-8344.189252 0.000000
EXC -3982.890056 -4037.408758 -3984.516657 -4021.767290 -4026.673785
-4028.375319
TOT: 11764.2 -8289.6706 -8344.1893 -8291.2972
DFT: 11764.2 -8291.2972 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0064273 -0.0063411 -0.0038018
FOR: 2 -0.0047084 0.0065735 0.0018854
FOR: 3 -0.0053014 0.0019149 0.0084929
FOR: 4 0.0105556 -0.0073655 -0.0014134
FOR: 5 0.0050411 0.0067526 0.0012257
FOR: 6 -0.0026360 -0.0045463 -0.0054382
convergence: 0.000017 0.000000 0.000000105 0.001 0.057 0.024
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000007
TR1 -8344.189252 2180.078212 52.862245 -8286.746731 -2641.553589
0.000000 3060.265125 27.125872 -503.279930 0.000000 -8344.189252
-8344.189252 0.000000
EXC -3982.890573 -4037.409287 -3984.517175 -4021.767820 -4026.674320
-4028.375855
TOT: 11829.9 -8289.6705 -8344.1893 -8291.2971
DFT: 11829.9 -8291.2971 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0063713 -0.0059936 -0.0036567
FOR: 2 -0.0044655 0.0060941 0.0020578
FOR: 3 -0.0055320 0.0010503 0.0083766
FOR: 4 0.0099562 -0.0075417 -0.0015037
FOR: 5 0.0056331 0.0055355 0.0009264
FOR: 6 -0.0019864 -0.0052395 -0.0055301
convergence: 0.000007 0.000000 0.000000134 0.002 0.092 0.023
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000008
TR1 -8344.189252 2180.078340 52.861530 -8286.746291 -2641.553592
0.000000 3060.265125 27.125872 -503.280366 0.000000 -8344.189252
-8344.189252 0.000000
EXC -3982.890406 -4037.409115 -3984.517008 -4021.767648 -4026.674147
-4028.375681
TOT: 11888.8 -8289.6705 -8344.1893 -8291.2971
DFT: 11888.8 -8291.2971 -8344.1893 -8328.5478 -8333.4543
-8335.1558
FOR: 1 -0.0063879 -0.0059780 -0.0036462
FOR: 2 -0.0049061 0.0062650 0.0020792
FOR: 3 -0.0056358 0.0011001 0.0083993
FOR: 4 0.0100261 -0.0075253 -0.0015047
FOR: 5 0.0056811 0.0055940 0.0009459
FOR: 6 -0.0020117 -0.0052660 -0.0055242
convergence: 0.000008 0.000000 0.000000043 0.001 0.021 0.023
cubfit_2pt: -8344.18906405 0.000350 -8344.18925218 0.000085 :: -8344.1890
-0.0003 0.0001 0.0000 -8344.1891 -0.0003 0.0002 -0.0001 12 1.3231
-0.0002
ICGRAD: 10 -8344.18906405 0.066495 -8344.18925218 0.023392 c-
12 0.0799 1.3231 68.0252 0.0000 0.0000
STEP,FORCE 0.001850 0.023392 -8344.189252
Ion123 1 1 1 -0.00697868 0.00011197 -0.00007693 1.0 1.0 1.0
Ion123 2 2 1 -0.13871746 -0.01350995 0.00138857 1.0 1.0 1.0
Ion123 3 3 1 -0.07002480 -0.13911322 -0.00042922 1.0 1.0 1.0
Ion123 4 4 1 0.06963465 -0.13009470 -0.00174006 1.0 1.0 1.0
Ion123 5 5 1 0.12523744 0.00329050 -0.00268574 1.0 1.0 1.0
Ion123 6 6 1 0.00627845 -0.25913848 -0.00021209 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.371392497292181982E-12
TR1 -8344.193882 2180.080837 54.319855 -8286.740348 -2641.553188
0.000000 3058.807457 27.125872 -501.833674 0.000000 -8344.193882
-8344.193882 0.000000
EXC -3982.887920 -4037.407223 -3984.514520 -4021.765880 -4026.672616
-4028.374229
TOT: 12003.8 -8289.6746 -8344.1939 -8291.3012
DFT: 12003.8 -8291.3012 -8344.1939 -8328.5525 -8333.4593
-8335.1609
FOR: 1 -0.0049639 -0.3013498 -0.0870557
FOR: 2 -1.0438095 0.2672710 0.0512739
FOR: 3 -0.0582858 0.0284381 0.1977043
FOR: 4 0.3469347 -0.0099037 -0.0296069
FOR: 5 0.7027453 0.0833988 0.0111523
FOR: 6 -0.0480702 -0.1388155 -0.1235417
convergence: 0.000000 0.000000 -0.004629765 1.387 0.990 1.402
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 5.792581
TR1 -8344.191173 2180.020902 53.748016 -8286.155708 -2641.554104
0.000000 3058.807457 27.125872 -502.414689 0.000000 -8344.191173
-8344.191173 0.000000
EXC -3982.882450 -4037.400179 -3984.514270 -4021.765880 -4026.672616
-4028.374229
TOT: 12067.1 -8289.6734 -8344.1912 -8291.3053
DFT: 12067.1 -8291.3053 -8344.1912 -8328.5569 -8333.4636
-8335.1652
FOR: 1 -0.0602799 -0.2962378 -0.0113944
FOR: 2 3.4404565 -1.5831156 -0.0689296
FOR: 3 0.2946932 0.3200190 -0.0280165
FOR: 4 -0.3951217 0.1735299 0.0123884
FOR: 5 -3.1754806 -1.8206727 0.0472725
FOR: 6 -0.2112899 3.5587206 -0.0128512
convergence: 5.792581 0.000000 0.002709409 7.535 1.178 6.397
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 3.384176
TR1 -8344.189480 2180.067033 52.255265 -8284.635428 -2641.563428
0.000000 3058.807457 27.125872 -503.923953 0.000000 -8344.189480
-8344.189480 0.000000
EXC -3982.852072 -4037.372512 -3984.480731 -4021.765880 -4026.672616
-4028.374229
TOT: 12123.5 -8289.6690 -8344.1895 -8291.2977
DFT: 12123.5 -8291.2977 -8344.1895 -8328.5828 -8333.4896
-8335.1912
FOR: 1 -0.0602799 -0.2962378 -0.0113944
FOR: 2 3.4404565 -1.5831156 -0.0689296
FOR: 3 0.2946932 0.3200190 -0.0280165
FOR: 4 -0.3951217 0.1735299 0.0123884
FOR: 5 -3.1754806 -1.8206727 0.0472725
FOR: 6 -0.2112899 3.5587206 -0.0128512
convergence: 3.384176 0.000000 0.001692446 0.000 0.000 6.397
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.499829
TR1 -8344.189346 2180.106793 52.964716 -8285.360638 -2641.559509
0.000000 3058.807457 27.125872 -503.202526 0.000000 -8344.189346
-8344.189346 0.000000
EXC -3982.866113 -4037.386129 -3984.494336 -4021.765880 -4026.672616
-4028.374229
TOT: 12189.1 -8289.6693 -8344.1893 -8291.2976
DFT: 12189.1 -8291.2976 -8344.1893 -8328.5691 -8333.4758
-8335.1774
FOR: 1 -0.0725775 -0.1232861 -0.0271707
FOR: 2 0.0340557 0.0529759 -0.0179986
FOR: 3 0.0660411 0.1960181 0.0216192
FOR: 4 -0.0630780 0.0679376 0.0015486
FOR: 5 -0.0693760 0.0990490 0.0148576
FOR: 6 -0.0263337 0.0842871 -0.0196465
convergence: 0.499829 0.000000 0.000134194 6.320 19.949 0.317
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.357445
TR1 -8344.189236 2180.103705 52.750762 -8285.139705 -2641.560617
0.000000 3058.807457 27.125872 -503.422242 0.000000 -8344.189236
-8344.189236 0.000000
EXC -3982.867874 -4037.388823 -3984.494878 -4021.765880 -4026.672616
-4028.374229
TOT: 12254.6 -8289.6683 -8344.1892 -8291.2953
DFT: 12254.6 -8291.2953 -8344.1892 -8328.5663 -8333.4730
-8335.1746
FOR: 1 -0.0827151 0.0060263 0.0192112
FOR: 2 0.5048988 -0.0698152 -0.0420139
FOR: 3 0.0653302 0.1867910 -0.0825446
FOR: 4 -0.2026900 0.0611491 0.0190480
FOR: 5 -0.3760854 0.0667237 0.0067913
FOR: 6 0.0068698 0.1301901 0.0476085
convergence: 0.357445 0.000000 0.000110023 0.625 0.862 0.725
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.055589
TR1 -8344.189258 2180.102641 52.722988 -8285.110399 -2641.560426
0.000000 3058.807457 27.125872 -503.451761 0.000000 -8344.189258
-8344.189258 0.000000
EXC -3982.870450 -4037.391507 -3984.497261 -4021.750404 -4026.657525
-4028.359231
TOT: 12327.2 -8289.6682 -8344.1893 -8291.2950
DFT: 12327.2 -8291.2950 -8344.1893 -8328.5482 -8333.4553
-8335.1570
FOR: 1 -0.0110298 -0.0016952 -0.0002028
FOR: 2 0.0098522 0.0007465 0.0018174
FOR: 3 -0.0128484 0.0044060 0.0019107
FOR: 4 0.0091117 -0.0075851 -0.0005436
FOR: 5 -0.0036568 0.0046357 0.0005337
FOR: 6 0.0001561 0.0004189 -0.0006920
convergence: 0.055589 0.000000 -0.000021773 0.718 29.561 0.024
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.048894
TR1 -8344.189257 2180.068828 52.959932 -8285.350520 -2641.557961
0.000000 3058.807457 27.125872 -503.214104 0.000000 -8344.189257
-8344.189257 0.000000
EXC -3982.883845 -4037.404861 -3984.510475 -4021.763495 -4026.670615
-4028.372343
TOT: 12406.9 -8289.6682 -8344.1893 -8291.2949
DFT: 12406.9 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0028527 -0.0148748 -0.0071931
FOR: 2 -0.0409447 0.0070153 0.0087384
FOR: 3 -0.0046746 -0.0005140 0.0212647
FOR: 4 0.0175502 -0.0053262 -0.0040755
FOR: 5 0.0257340 -0.0090849 0.0011163
FOR: 6 -0.0078409 0.0068598 -0.0160224
convergence: 0.048894 0.000000 0.000001097 0.070 1.104 0.063
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.007870
TR1 -8344.189258 2180.070155 52.959563 -8285.353992 -2641.558021
0.000000 3058.807457 27.125872 -503.210573 0.000000 -8344.189258
-8344.189258 0.000000
EXC -3982.881742 -4037.402707 -3984.508353 -4021.761312 -4026.668419
-4028.370137
TOT: 12486.6 -8289.6683 -8344.1893 -8291.2949
DFT: 12486.6 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0038157 0.0032103 0.0005078
FOR: 2 0.0204786 -0.0082872 0.0041538
FOR: 3 -0.0069480 -0.0067930 0.0039183
FOR: 4 0.0013050 -0.0110144 -0.0012184
FOR: 5 -0.0066483 -0.0085803 -0.0004756
FOR: 6 0.0009162 -0.0029318 -0.0037039
convergence: 0.007870 0.000000 -0.000001823 0.080 2.666 0.030
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.004306
TR1 -8344.189257 2180.079878 52.926190 -8285.327864 -2641.558144
0.000000 3058.807457 27.125872 -503.236576 0.000000 -8344.189257
-8344.189257 0.000000
EXC -3982.877193 -4037.398006 -3984.503795 -4021.756615 -4026.663688
-4028.365401
TOT: 12566.2 -8289.6684 -8344.1893 -8291.2950
DFT: 12566.2 -8291.2950 -8344.1893 -8328.5479 -8333.4549
-8335.1567
FOR: 1 -0.0078838 -0.0109513 -0.0062333
FOR: 2 0.0009835 0.0032914 0.0016418
FOR: 3 -0.0013206 0.0076390 0.0123698
FOR: 4 0.0066064 -0.0079136 -0.0015818
FOR: 5 0.0032131 0.0056835 0.0019960
FOR: 6 -0.0024898 -0.0047683 -0.0079425
convergence: 0.004306 0.000000 0.000001661 0.038 1.454 0.026
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000421
TR1 -8344.189256 2180.079806 52.923546 -8285.324538 -2641.558150
0.000000 3058.807457 27.125872 -503.239897 0.000000 -8344.189256
-8344.189256 0.000000
EXC -3982.877573 -4037.398402 -3984.504175 -4021.757011 -4026.664086
-4028.365800
TOT: 12645.1 -8289.6684 -8344.1893 -8291.2950
DFT: 12645.1 -8291.2950 -8344.1893 -8328.5479 -8333.4549
-8335.1567
FOR: 1 -0.0076382 -0.0081303 -0.0049531
FOR: 2 0.0085442 0.0011042 0.0017826
FOR: 3 -0.0021100 0.0065170 0.0104451
FOR: 4 0.0046485 -0.0073547 -0.0014494
FOR: 5 -0.0026975 0.0035600 0.0016664
FOR: 6 -0.0024451 -0.0011734 -0.0067237
convergence: 0.000421 0.000000 0.000000230 0.012 0.503 0.023
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000354
TR1 -8344.189256 2180.083847 52.910955 -8285.312420 -2641.558325
0.000000 3058.807457 27.125872 -503.251839 0.000000 -8344.189256
-8344.189256 0.000000
EXC -3982.876290 -4037.397105 -3984.502892 -4021.755716 -4026.662782
-4028.364499
TOT: 12724.6 -8289.6684 -8344.1893 -8291.2950
DFT: 12724.6 -8291.2950 -8344.1893 -8328.5479 -8333.4549
-8335.1567
FOR: 1 -0.0087145 -0.0058993 -0.0034057
FOR: 2 0.0135225 0.0006801 0.0012817
FOR: 3 -0.0051376 0.0065058 0.0075396
FOR: 4 0.0054000 -0.0073781 -0.0011532
FOR: 5 -0.0062077 0.0042351 0.0013355
FOR: 6 -0.0018569 0.0000938 -0.0048324
convergence: 0.000354 0.000000 0.000000080 0.008 0.342 0.025
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000143
TR1 -8344.189257 2180.084291 52.915107 -8285.316955 -2641.558296
0.000000 3058.807457 27.125872 -503.247334 0.000000 -8344.189257
-8344.189257 0.000000
EXC -3982.876245 -4037.397047 -3984.502846 -4021.755661 -4026.662725
-4028.364442
TOT: 12794.2 -8289.6685 -8344.1893 -8291.2951
DFT: 12794.2 -8291.2951 -8344.1893 -8328.5479 -8333.4549
-8335.1567
FOR: 1 -0.0087659 -0.0071714 -0.0039470
FOR: 2 0.0096008 0.0015717 0.0013723
FOR: 3 -0.0049171 0.0070020 0.0086011
FOR: 4 0.0064980 -0.0073553 -0.0013104
FOR: 5 -0.0036011 0.0047503 0.0014836
FOR: 6 -0.0019938 -0.0015242 -0.0055347
convergence: 0.000143 0.000000 -0.000000136 0.006 0.235 0.024
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000055
TR1 -8344.189257 2180.083447 52.920847 -8285.321774 -2641.558270
0.000000 3058.807457 27.125872 -503.242540 0.000000 -8344.189257
-8344.189257 0.000000
EXC -3982.876875 -4037.397691 -3984.503477 -4021.756307 -4026.663375
-4028.365094
TOT: 12860.9 -8289.6684 -8344.1893 -8291.2950
DFT: 12860.9 -8291.2950 -8344.1893 -8328.5479 -8333.4549
-8335.1567
FOR: 1 -0.0088907 -0.0073534 -0.0039161
FOR: 2 0.0086769 0.0016840 0.0016003
FOR: 3 -0.0053278 0.0067036 0.0085951
FOR: 4 0.0070922 -0.0075601 -0.0013489
FOR: 5 -0.0024807 0.0044206 0.0013441
FOR: 6 -0.0019101 -0.0013640 -0.0055129
convergence: 0.000055 0.000000 0.000000029 0.002 0.074 0.023
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000011
TR1 -8344.189256 2180.083125 52.922767 -8285.323287 -2641.558267
0.000000 3058.807457 27.125872 -503.241030 0.000000 -8344.189256
-8344.189256 0.000000
EXC -3982.877094 -4037.397915 -3984.503696 -4021.756533 -4026.663603
-4028.365323
TOT: 12924.2 -8289.6684 -8344.1893 -8291.2950
DFT: 12924.2 -8291.2950 -8344.1893 -8328.5479 -8333.4549
-8335.1567
FOR: 1 -0.0088402 -0.0073736 -0.0038350
FOR: 2 0.0079215 0.0016538 0.0018002
FOR: 3 -0.0058623 0.0063012 0.0086559
FOR: 4 0.0080617 -0.0075584 -0.0014591
FOR: 5 -0.0018623 0.0042746 0.0012459
FOR: 6 -0.0018114 -0.0013743 -0.0054427
convergence: 0.000011 0.000000 0.000000071 0.002 0.067 0.023
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000002
TR1 -8344.189256 2180.082997 52.922564 -8285.322993 -2641.558271
0.000000 3058.807457 27.125872 -503.241321 0.000000 -8344.189256
-8344.189256 0.000000
EXC -3982.877118 -4037.397940 -3984.503720 -4021.756558 -4026.663628
-4028.365349
TOT: 12984.2 -8289.6684 -8344.1893 -8291.2950
DFT: 12984.2 -8291.2950 -8344.1893 -8328.5479 -8333.4549
-8335.1567
FOR: 1 -0.0087553 -0.0073572 -0.0038244
FOR: 2 0.0074289 0.0018588 0.0018378
FOR: 3 -0.0060126 0.0061376 0.0086976
FOR: 4 0.0081527 -0.0075787 -0.0014439
FOR: 5 -0.0017290 0.0042159 0.0012624
FOR: 6 -0.0017734 -0.0013794 -0.0054213
convergence: 0.000002 0.000000 0.000000021 0.001 0.026 0.023
ICGRAD: 11 -8344.18925642 0.023231 0.00000000 0.000000 pc
01 0.0938 1.0000 68.7350 0.2032 0.0352
STEP,FORCE 0.002336 0.023231 -8344.189256
Ion123 1 1 1 -0.00701982 0.00006471 -0.00010430 1.0 1.0 1.0
Ion123 2 2 1 -0.13871122 -0.01349241 0.00140198 1.0 1.0 1.0
Ion123 3 3 1 -0.07005473 -0.13908032 -0.00036685 1.0 1.0 1.0
Ion123 4 4 1 0.06968291 -0.13013461 -0.00175036 1.0 1.0 1.0
Ion123 5 5 1 0.12524856 0.00331474 -0.00267723 1.0 1.0 1.0
Ion123 6 6 1 0.00626849 -0.25914935 -0.00025099 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.372071118645096230E-12
TR1 -8344.195153 2180.055925 53.571096 -8285.323939 -2641.557978
0.000000 3058.162816 27.125872 -502.601924 0.000000 -8344.195153
-8344.195153 0.000000
EXC -3982.876756 -4037.397846 -3984.503372 -4021.756520 -4026.663689
-4028.365443
TOT: 13099.2 -8289.6741 -8344.1952 -8291.3007
DFT: 13099.2 -8291.3007 -8344.1952 -8328.5538 -8333.4610
-8335.1628
FOR: 1 -0.6278866 -0.5781209 -0.2651885
FOR: 2 0.0770065 0.2230392 0.1544581
FOR: 3 -0.4444195 0.4423593 0.6350123
FOR: 4 0.6574367 -0.5028511 -0.1033592
FOR: 5 0.1895159 0.2855517 0.0774741
FOR: 6 -0.1190561 -0.1491767 -0.3977934
convergence: 0.000000 0.000000 -0.005897047 1.618 0.987 1.640
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 7.220364
TR1 -8344.191715 2180.029621 53.309724 -8285.060525 -2641.556175
0.000000 3058.162816 27.125872 -502.863703 0.000000 -8344.191715
-8344.191715 0.000000
EXC -3982.876064 -4037.394093 -3984.510227 -4021.756520 -4026.663689
-4028.365443
TOT: 13162.4 -8289.6737 -8344.1917 -8291.3078
DFT: 13162.4 -8291.3078 -8344.1917 -8328.5541 -8333.4613
-8335.1631
FOR: 1 0.4415612 -0.2751850 0.0043794
FOR: 2 2.8398733 -1.4410983 -0.1283031
FOR: 3 0.4544202 -0.0785256 -0.1474554
FOR: 4 -0.4445740 0.2816923 0.0388944
FOR: 5 -3.2124690 -1.9334507 0.0519862
FOR: 6 -0.3264146 3.6252359 0.0473660
convergence: 7.220364 0.000000 0.003438886 6.806 1.100 6.185
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 4.855293
TR1 -8344.189758 2180.104438 52.380078 -8284.115783 -2641.563757
0.000000 3058.162816 27.125872 -503.798906 0.000000 -8344.189758
-8344.189758 0.000000
EXC -3982.851587 -4037.372911 -3984.480154 -4021.756520 -4026.663689
-4028.365443
TOT: 13218.8 -8289.6684 -8344.1898 -8291.2970
DFT: 13218.8 -8291.2970 -8344.1898 -8328.5734 -8333.4805
-8335.1823
FOR: 1 0.4415612 -0.2751850 0.0043794
FOR: 2 2.8398733 -1.4410983 -0.1283031
FOR: 3 0.4544202 -0.0785256 -0.1474554
FOR: 4 -0.4445740 0.2816923 0.0388944
FOR: 5 -3.2124690 -1.9334507 0.0519862
FOR: 6 -0.3264146 3.6252359 0.0473660
convergence: 4.855293 0.000000 0.001956635 0.000 0.000 6.185
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.715001
TR1 -8344.189170 2180.122406 52.778495 -8284.519787 -2641.561582
0.000000 3058.162816 27.125872 -503.396489 0.000000 -8344.189170
-8344.189170 0.000000
EXC -3982.861717 -4037.382865 -3984.490013 -4021.756520 -4026.663689
-4028.365443
TOT: 13275.2 -8289.6680 -8344.1892 -8291.2963
DFT: 13275.2 -8291.2963 -8344.1892 -8328.5628 -8333.4700
-8335.1717
FOR: 1 0.4415612 -0.2751850 0.0043794
FOR: 2 2.8398733 -1.4410983 -0.1283031
FOR: 3 0.4544202 -0.0785256 -0.1474554
FOR: 4 -0.4445740 0.2816923 0.0388944
FOR: 5 -3.2124690 -1.9334507 0.0519862
FOR: 6 -0.3264146 3.6252359 0.0473660
convergence: 0.715001 0.000000 0.000588236 0.000 0.000 6.185
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.292013
TR1 -8344.189244 2180.083097 53.071749 -8284.809213 -2641.559772
0.000000 3058.162816 27.125872 -503.108946 0.000000 -8344.189244
-8344.189244 0.000000
EXC -3982.876642 -4037.398283 -3984.503824 -4021.756520 -4026.663689
-4028.365443
TOT: 13340.8 -8289.6676 -8344.1892 -8291.2948
DFT: 13340.8 -8291.2948 -8344.1892 -8328.5475 -8333.4546
-8335.1564
FOR: 1 0.3568698 -0.0001759 0.0371898
FOR: 2 -0.2431649 0.0904982 -0.0565734
FOR: 3 0.1674969 -0.1940822 -0.1483390
FOR: 4 -0.1593941 0.1247605 0.0355318
FOR: 5 -0.2405969 -0.0671849 0.0087129
FOR: 6 -0.0890077 0.1392774 0.0779682
convergence: 0.292013 0.000000 -0.000073916 6.055 9.287 0.652
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.093043
TR1 -8344.189326 2180.084857 52.873506 -8284.609333 -2641.560877
0.000000 3058.162816 27.125872 -503.307803 0.000000 -8344.189326
-8344.189326 0.000000
EXC -3982.871865 -4037.393741 -3984.498709 -4021.752722 -4026.660128
-4028.361869
TOT: 13413.3 -8289.6674 -8344.1893 -8291.2943
DFT: 13413.3 -8291.2943 -8344.1893 -8328.5483 -8333.4557
-8335.1575
FOR: 1 0.0438553 0.0394847 0.0219993
FOR: 2 -0.0111820 -0.0118149 -0.0024794
FOR: 3 0.0259418 -0.0327710 -0.0435474
FOR: 4 -0.0359852 0.0263299 0.0057030
FOR: 5 -0.0125045 -0.0316234 -0.0075936
FOR: 6 0.0127247 0.0105169 0.0286370
convergence: 0.093043 0.000000 -0.000082392 0.577 5.221 0.110
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.092654
TR1 -8344.189278 2180.078029 52.929399 -8284.670159 -2641.560228
0.000000 3058.162816 27.125872 -503.247579 0.000000 -8344.189278
-8344.189278 0.000000
EXC -3982.873616 -4037.395442 -3984.500263 -4021.754122 -4026.661457
-4028.363257
TOT: 13493.0 -8289.6675 -8344.1893 -8291.2941
DFT: 13493.0 -8291.2941 -8344.1893 -8328.5480 -8333.4553
-8335.1571
FOR: 1 -0.0212598 -0.0156753 -0.0148827
FOR: 2 0.0305516 -0.0006300 0.0115051
FOR: 3 -0.0125191 0.0133576 0.0372784
FOR: 4 0.0229942 -0.0158850 -0.0075926
FOR: 5 -0.0004335 0.0029434 0.0022906
FOR: 6 0.0006149 0.0035104 -0.0263139
convergence: 0.092654 0.000000 0.000048056 0.176 2.423 0.073
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.010159
TR1 -8344.189284 2180.072693 53.003697 -8284.745916 -2641.559738
0.000000 3058.162816 27.125872 -503.172318 0.000000 -8344.189284
-8344.189284 0.000000
EXC -3982.875755 -4037.397543 -3984.502373 -4021.756186 -4026.663517
-4028.365314
TOT: 13572.5 -8289.6675 -8344.1893 -8291.2941
DFT: 13572.5 -8291.2941 -8344.1893 -8328.5479 -8333.4553
-8335.1571
FOR: 1 0.0050187 0.0178258 0.0045418
FOR: 2 0.0126363 -0.0118263 0.0100295
FOR: 3 0.0038936 -0.0103678 0.0023326
FOR: 4 -0.0054118 0.0061404 -0.0022451
FOR: 5 0.0132412 -0.0137886 -0.0032900
FOR: 6 0.0152157 -0.0066895 -0.0035495
convergence: 0.010159 0.000000 -0.000006398 0.086 2.124 0.040
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.007083
TR1 -8344.189279 2180.080413 52.957921 -8284.704528 -2641.560058
0.000000 3058.162816 27.125872 -503.213381 0.000000 -8344.189279
-8344.189279 0.000000
EXC -3982.871538 -4037.393247 -3984.498150 -4021.751888 -4026.659195
-4028.360990
TOT: 13652.2 -8289.6676 -8344.1893 -8291.2942
DFT: 13652.2 -8291.2942 -8344.1893 -8328.5479 -8333.4552
-8335.1570
FOR: 1 0.0112447 -0.0088389 -0.0082425
FOR: 2 -0.0015708 0.0058475 0.0003040
FOR: 3 0.0045941 -0.0079389 0.0138019
FOR: 4 0.0036271 -0.0006740 -0.0016432
FOR: 5 -0.0109615 0.0040136 0.0035305
FOR: 6 -0.0074571 0.0018037 -0.0090459
convergence: 0.007083 0.000000 0.000005295 0.058 1.942 0.030
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000255
TR1 -8344.189280 2180.081384 52.949713 -8284.695789 -2641.560113
0.000000 3058.162816 27.125872 -503.222066 0.000000 -8344.189280
-8344.189280 0.000000
EXC -3982.871511 -4037.393231 -3984.498122 -4021.751871 -4026.659178
-4028.360975
TOT: 13731.8 -8289.6676 -8344.1893 -8291.2942
DFT: 13731.8 -8291.2942 -8344.1893 -8328.5479 -8333.4552
-8335.1570
FOR: 1 0.0087520 -0.0080857 -0.0074288
FOR: 2 0.0021345 0.0047591 0.0009334
FOR: 3 0.0039239 -0.0057376 0.0135411
FOR: 4 0.0043249 -0.0012629 -0.0019472
FOR: 5 -0.0117990 0.0020035 0.0025971
FOR: 6 -0.0061419 0.0042444 -0.0089390
convergence: 0.000255 0.000000 -0.000000455 0.007 0.235 0.028
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000165
TR1 -8344.189279 2180.082080 52.948773 -8284.694123 -2641.560171
0.000000 3058.162816 27.125872 -503.223673 0.000000 -8344.189279
-8344.189279 0.000000
EXC -3982.871502 -4037.393229 -3984.498113 -4021.751871 -4026.659177
-4028.360976
TOT: 13805.3 -8289.6676 -8344.1893 -8291.2942
DFT: 13805.3 -8291.2942 -8344.1893 -8328.5479 -8333.4552
-8335.1570
FOR: 1 0.0100359 -0.0036857 -0.0026894
FOR: 2 -0.0002956 0.0031036 0.0017471
FOR: 3 0.0038614 -0.0063933 0.0066909
FOR: 4 0.0018175 0.0002089 -0.0011621
FOR: 5 -0.0109781 -0.0028844 0.0009589
FOR: 6 -0.0033849 0.0054732 -0.0043515
convergence: 0.000165 0.000000 0.000000207 0.013 0.623 0.021
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000067
TR1 -8344.189279 2180.082948 52.948150 -8284.693868 -2641.560195
0.000000 3058.162816 27.125872 -503.223904 0.000000 -8344.189279
-8344.189279 0.000000
EXC -3982.871146 -4037.392864 -3984.497757 -4021.751506 -4026.658810
-4028.360608
TOT: 13875.9 -8289.6676 -8344.1893 -8291.2942
DFT: 13875.9 -8291.2942 -8344.1893 -8328.5479 -8333.4552
-8335.1570
FOR: 1 0.0086562 -0.0070633 -0.0043067
FOR: 2 -0.0023725 0.0057308 0.0013940
FOR: 3 0.0025305 -0.0050629 0.0089475
FOR: 4 0.0045183 -0.0019015 -0.0013326
FOR: 5 -0.0123594 -0.0006290 0.0017210
FOR: 6 -0.0057697 0.0053355 -0.0058287
convergence: 0.000067 0.000000 0.000000036 0.008 0.332 0.024
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000027
TR1 -8344.189279 2180.082874 52.948796 -8284.694083 -2641.560206
0.000000 3058.162816 27.125872 -503.223678 0.000000 -8344.189279
-8344.189279 0.000000
EXC -3982.871293 -4037.393018 -3984.497905 -4021.751661 -4026.658966
-4028.360766
TOT: 13936.9 -8289.6676 -8344.1893 -8291.2942
DFT: 13936.9 -8291.2942 -8344.1893 -8328.5479 -8333.4552
-8335.1570
FOR: 1 0.0085518 -0.0071234 -0.0041734
FOR: 2 -0.0022222 0.0054495 0.0015505
FOR: 3 0.0024220 -0.0049996 0.0089456
FOR: 4 0.0045121 -0.0019834 -0.0013334
FOR: 5 -0.0120840 -0.0008947 0.0016122
FOR: 6 -0.0055310 0.0051412 -0.0057796
convergence: 0.000027 0.000000 -0.000000074 0.001 0.028 0.024
cubfit_2pt: -8344.18925642 0.000051 -8344.18927935 0.000013 :: -8344.1893
-0.0001 0.0000 0.0000 -8344.1893 -0.0001 0.0000 0.0000 12 1.3412
0.0000
ICGRAD: 12 -8344.18925642 0.023231 -8344.18927935 0.023561 c-
12 0.0938 1.3412 68.7350 0.0000 0.0000
STEP,FORCE 0.000797 0.023561 -8344.189279
Ion123 1 1 1 -0.00703386 0.00004859 -0.00011363 1.0 1.0 1.0
Ion123 2 2 1 -0.13870910 -0.01348643 0.00140656 1.0 1.0 1.0
Ion123 3 3 1 -0.07006494 -0.13906910 -0.00034557 1.0 1.0 1.0
Ion123 4 4 1 0.06969937 -0.13014823 -0.00175388 1.0 1.0 1.0
Ion123 5 5 1 0.12525236 0.00332301 -0.00267433 1.0 1.0 1.0
Ion123 6 6 1 0.00626509 -0.25915306 -0.00026426 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.372138388097821812E-12
TR1 -8344.189957 2180.073693 53.171446 -8284.694795 -2641.560170
0.000000 3057.942883 27.125872 -503.003747 0.000000 -8344.189957
-8344.189957 0.000000
EXC -3982.871603 -4037.393432 -3984.498220 -4021.752096 -4026.659437
-4028.361250
TOT: 14052.0 -8289.6681 -8344.1900 -8291.2947
DFT: 14052.0 -8291.2947 -8344.1900 -8328.5486 -8333.4560
-8335.1578
FOR: 1 -0.2020983 -0.1984779 -0.0912613
FOR: 2 0.0219162 0.0795470 0.0541210
FOR: 3 -0.1473694 0.1424486 0.2204260
FOR: 4 0.2232410 -0.1694975 -0.0370627
FOR: 5 0.0546911 0.0933831 0.0269895
FOR: 6 -0.0430633 -0.0459637 -0.1386732
convergence: 0.000000 0.000000 -0.000677514 0.547 0.991 0.552
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 0.834916
TR1 -8344.189586 2180.064399 53.083349 -8284.605248 -2641.560216
0.000000 3057.942883 27.125872 -503.092876 0.000000 -8344.189586
-8344.189586 0.000000
EXC -3982.870532 -4037.392111 -3984.498126 -4021.752096 -4026.659437
-4028.361250
TOT: 14115.2 -8289.6680 -8344.1896 -8291.2956
DFT: 14115.2 -8291.2956 -8344.1896 -8328.5496 -8333.4569
-8335.1587
FOR: 1 0.1787148 -0.2687567 -0.0099540
FOR: 2 2.9715367 -1.5008360 -0.0678927
FOR: 3 0.3074526 0.0529206 -0.0367727
FOR: 4 -0.3026906 0.1729104 0.0132515
FOR: 5 -3.0054482 -1.9037429 0.0432317
FOR: 6 -0.2477121 3.5028440 -0.0065476
convergence: 0.834916 0.000000 0.000371301 6.169 1.022 6.033
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 0.561822
TR1 -8344.189340 2180.090293 52.765285 -8284.283135 -2641.562249
0.000000 3057.942883 27.125872 -503.412710 0.000000 -8344.189340
-8344.189340 0.000000
EXC -3982.862614 -4037.384709 -3984.489460 -4021.752096 -4026.659437
-4028.361250
TOT: 14171.5 -8289.6672 -8344.1893 -8291.2941
DFT: 14171.5 -8291.2941 -8344.1893 -8328.5567 -8333.4641
-8335.1659
FOR: 1 0.1787148 -0.2687567 -0.0099540
FOR: 2 2.9715367 -1.5008360 -0.0678927
FOR: 3 0.3074526 0.0529206 -0.0367727
FOR: 4 -0.3026906 0.1729104 0.0132515
FOR: 5 -3.0054482 -1.9037429 0.0432317
FOR: 6 -0.2477121 3.5028440 -0.0065476
convergence: 0.561822 0.000000 0.000245727 0.000 0.000 6.033
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.083032
TR1 -8344.189270 2180.096079 52.901938 -8284.421480 -2641.561485
0.000000 3057.942883 27.125872 -503.275060 0.000000 -8344.189270
-8344.189270 0.000000
EXC -3982.866177 -4037.388188 -3984.492992 -4021.747140 -4026.654581
-4028.356336
TOT: 14244.1 -8289.6673 -8344.1893 -8291.2941
DFT: 14244.1 -8291.2941 -8344.1893 -8328.5482 -8333.4557
-8335.1574
FOR: 1 -0.0254965 -0.0667011 -0.0303044
FOR: 2 -0.0093080 0.0323928 0.0049303
FOR: 3 -0.0274637 0.0267163 0.0595380
FOR: 4 0.0563396 -0.0425376 -0.0087908
FOR: 5 -0.0226491 0.0264399 0.0104574
FOR: 6 -0.0299443 0.0058149 -0.0348352
convergence: 0.083032 0.000000 0.000069347 6.043 41.988 0.144
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.033961
TR1 -8344.189276 2180.082745 53.000092 -8284.518593 -2641.560776
0.000000 3057.942883 27.125872 -503.178662 0.000000 -8344.189276
-8344.189276 0.000000
EXC -3982.871252 -4037.393319 -3984.497936 -4021.752068 -4026.659486
-4028.361294
TOT: 14323.8 -8289.6672 -8344.1893 -8291.2939
DFT: 14323.8 -8291.2939 -8344.1893 -8328.5480 -8333.4554
-8335.1573
FOR: 1 -0.0172075 -0.0202027 -0.0079915
FOR: 2 -0.0054256 0.0089305 0.0137573
FOR: 3 -0.0188592 0.0093382 0.0299114
FOR: 4 0.0315741 -0.0225271 -0.0058175
FOR: 5 0.0094531 0.0011638 0.0020527
FOR: 6 -0.0005415 -0.0085252 -0.0179601
convergence: 0.033961 0.000000 -0.000005417 0.094 1.404 0.067
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.010726
TR1 -8344.189284 2180.083727 52.932607 -8284.450687 -2641.561121
0.000000 3057.942883 27.125872 -503.246232 0.000000 -8344.189284
-8344.189284 0.000000
EXC -3982.869621 -4037.391735 -3984.496264 -4021.750420 -4026.657825
-4028.359654
TOT: 14403.4 -8289.6672 -8344.1893 -8291.2938
DFT: 14403.4 -8291.2938 -8344.1893 -8328.5480 -8333.4554
-8335.1572
FOR: 1 0.0268166 0.0103917 0.0052850
FOR: 2 -0.0083222 -0.0000376 0.0005498
FOR: 3 0.0133540 -0.0188422 -0.0098525
FOR: 4 -0.0115171 0.0101428 0.0009597
FOR: 5 -0.0147311 -0.0138182 -0.0017741
FOR: 6 0.0005025 0.0087839 0.0063380
convergence: 0.010726 0.000000 -0.000008562 0.107 2.218 0.048
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.010699
TR1 -8344.189278 2180.081373 52.951114 -8284.470754 -2641.560894
0.000000 3057.942883 27.125872 -503.226384 0.000000 -8344.189278
-8344.189278 0.000000
EXC -3982.870259 -4037.392341 -3984.496879 -4021.750994 -4026.658391
-4028.360221
TOT: 14483.1 -8289.6672 -8344.1893 -8291.2938
DFT: 14483.1 -8291.2938 -8344.1893 -8328.5479 -8333.4553
-8335.1572
FOR: 1 0.0053397 -0.0077632 -0.0070093
FOR: 2 0.0056766 0.0035303 0.0052460
FOR: 3 0.0007800 -0.0035829 0.0169468
FOR: 4 0.0079643 -0.0037952 -0.0034076
FOR: 5 -0.0107821 -0.0024249 0.0014407
FOR: 6 -0.0034818 0.0065416 -0.0118398
convergence: 0.010699 0.000000 0.000006586 0.058 1.918 0.030
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.001153
TR1 -8344.189278 2180.079399 52.977149 -8284.497354 -2641.560719
0.000000 3057.942883 27.125872 -503.199960 0.000000 -8344.189278
-8344.189278 0.000000
EXC -3982.871001 -4037.393066 -3984.497618 -4021.751717 -4026.659114
-4028.360941
TOT: 14562.6 -8289.6672 -8344.1893 -8291.2938
DFT: 14562.6 -8291.2938 -8344.1893 -8328.5479 -8333.4553
-8335.1572
FOR: 1 0.0133398 0.0028509 -0.0008050
FOR: 2 -0.0002760 -0.0000317 0.0048827
FOR: 3 0.0057842 -0.0111626 0.0060019
FOR: 4 -0.0008611 0.0030511 -0.0017337
FOR: 5 -0.0059789 -0.0077060 -0.0004184
FOR: 6 0.0012386 0.0029181 -0.0046740
convergence: 0.001153 0.000000 -0.000000132 0.027 1.161 0.023
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.000821
TR1 -8344.189277 2180.082022 52.961453 -8284.483058 -2641.560830
0.000000 3057.942883 27.125872 -503.214144 0.000000 -8344.189277
-8344.189277 0.000000
EXC -3982.869608 -4037.391648 -3984.496224 -4021.750299 -4026.657688
-4028.359515
TOT: 14642.3 -8289.6672 -8344.1893 -8291.2939
DFT: 14642.3 -8291.2939 -8344.1893 -8328.5479 -8333.4553
-8335.1571
FOR: 1 0.0157022 -0.0059646 -0.0050723
FOR: 2 -0.0051016 0.0058245 0.0016117
FOR: 3 0.0062589 -0.0104514 0.0096762
FOR: 4 0.0020538 0.0008780 -0.0014709
FOR: 5 -0.0143374 -0.0017931 0.0018770
FOR: 6 -0.0063590 0.0058341 -0.0063682
convergence: 0.000821 0.000000 0.000000571 0.019 0.631 0.031
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000030
TR1 -8344.189278 2180.082220 52.958634 -8284.480069 -2641.560849
0.000000 3057.942883 27.125872 -503.217114 0.000000 -8344.189278
-8344.189278 0.000000
EXC -3982.869589 -4037.391631 -3984.496204 -4021.750282 -4026.657671
-4028.359498
TOT: 14712.6 -8289.6672 -8344.1893 -8291.2939
DFT: 14712.6 -8291.2939 -8344.1893 -8328.5479 -8333.4553
-8335.1571
FOR: 1 0.0149853 -0.0054171 -0.0046000
FOR: 2 -0.0038236 0.0051477 0.0018665
FOR: 3 0.0060455 -0.0099033 0.0091344
FOR: 4 0.0020989 0.0008157 -0.0015130
FOR: 5 -0.0142985 -0.0027912 0.0014077
FOR: 6 -0.0054405 0.0064164 -0.0059088
convergence: 0.000030 0.000000 -0.000000138 0.003 0.086 0.029
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000019
TR1 -8344.189278 2180.082432 52.958074 -8284.479298 -2641.560869
0.000000 3057.942883 27.125872 -503.217865 0.000000 -8344.189278
-8344.189278 0.000000
EXC -3982.869565 -4037.391610 -3984.496181 -4021.750261 -4026.657650
-4028.359478
TOT: 14777.0 -8289.6672 -8344.1893 -8291.2938
DFT: 14777.0 -8291.2938 -8344.1893 -8328.5479 -8333.4553
-8335.1571
FOR: 1 0.0148713 -0.0046871 -0.0037942
FOR: 2 -0.0039212 0.0050892 0.0021410
FOR: 3 0.0059245 -0.0097640 0.0083663
FOR: 4 0.0019268 0.0007755 -0.0015688
FOR: 5 -0.0141571 -0.0031275 0.0012462
FOR: 6 -0.0053490 0.0066670 -0.0056092
convergence: 0.000019 0.000000 0.000000049 0.002 0.052 0.029
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000007
TR1 -8344.189278 2180.082548 52.957785 -8284.479056 -2641.560881
0.000000 3057.942883 27.125872 -503.218095 0.000000 -8344.189278
-8344.189278 0.000000
EXC -3982.869463 -4037.391505 -3984.496078 -4021.750157 -4026.657544
-4028.359372
TOT: 14836.2 -8289.6672 -8344.1893 -8291.2939
DFT: 14836.2 -8291.2939 -8344.1893 -8328.5479 -8333.4553
-8335.1571
FOR: 1 0.0146658 -0.0047163 -0.0037229
FOR: 2 -0.0044891 0.0053125 0.0020830
FOR: 3 0.0058184 -0.0096062 0.0082882
FOR: 4 0.0019489 0.0006937 -0.0015801
FOR: 5 -0.0141458 -0.0033575 0.0011553
FOR: 6 -0.0052918 0.0068023 -0.0054226
convergence: 0.000007 0.000000 0.000000009 0.001 0.027 0.029
ICGRAD: 13 -8344.18927752 0.028669 0.00000000 0.000000 pn
01 0.1126 1.0000 111.2650 0.6278 -0.0949
STEP,FORCE 0.002805 0.028669 -8344.189278
Ion123 1 1 1 -0.00698445 0.00010535 -0.00008076 1.0 1.0 1.0
Ion123 2 2 1 -0.13871659 -0.01350749 0.00139045 1.0 1.0 1.0
Ion123 3 3 1 -0.07002900 -0.13910860 -0.00042048 1.0 1.0 1.0
Ion123 4 4 1 0.06964141 -0.13010030 -0.00174150 1.0 1.0 1.0
Ion123 5 5 1 0.12523900 0.00329389 -0.00268455 1.0 1.0 1.0
Ion123 6 6 1 0.00627706 -0.25914000 -0.00021754 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
0.373355668293171241E-12
TR1 -8344.197738 2180.105407 52.182279 -8284.479375 -2641.560778
0.000000 3058.717092 27.125872 -504.000548 0.000000 -8344.197738
-8344.197738 0.000000
EXC -3982.869782 -4037.391562 -3984.496380 -4021.750148 -4026.657432
-4028.359225
TOT: 14951.3 -8289.6760 -8344.1977 -8291.3026
DFT: 14951.3 -8291.3026 -8344.1977 -8328.5563 -8333.4636
-8335.1654
FOR: 1 0.7598361 0.6762657 0.3087381
FOR: 2 -0.0893184 -0.2606050 -0.1813438
FOR: 3 0.5329018 -0.5322228 -0.7554676
FOR: 4 -0.7733978 0.5940794 0.1230900
FOR: 5 -0.2429315 -0.3417367 -0.0914719
FOR: 6 0.1339240 0.1839716 0.4671585
convergence: 0.000000 0.000000 -0.008460356 1.944 0.998 1.949
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 10.411571
TR1 -8344.192556 2180.146251 52.479145 -8284.788949 -2641.554958
0.000000 3058.717092 27.125872 -503.691612 0.000000 -8344.192556
-8344.192556 0.000000
EXC -3982.879781 -4037.395823 -3984.516847 -4021.750148 -4026.657432
-4028.359225
TOT: 15014.6 -8289.6765 -8344.1926 -8291.3136
DFT: 15014.6 -8291.3136 -8344.1926 -8328.5469 -8333.4542
-8335.1560
FOR: 1 -0.4931560 -0.2600924 -0.0444987
FOR: 2 3.3115869 -1.6481481 0.0722982
FOR: 3 -0.0655471 0.3961384 0.2244956
FOR: 4 0.0494247 -0.1063033 -0.0469109
FOR: 5 -2.4901983 -1.8085834 0.0247475
FOR: 6 -0.0594587 3.1974218 -0.1369472
convergence: 10.411571 0.000000 0.005182212 6.017 1.033 5.826
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 7.002212
TR1 -8344.189914 2180.064996 53.602028 -8285.922604 -2641.552403
0.000000 3058.717092 27.125872 -502.557870 0.000000 -8344.189914
-8344.189914 0.000000
EXC -3982.902326 -4037.421525 -3984.531752 -4021.750148 -4026.657432
-4028.359225
TOT: 15070.9 -8289.6707 -8344.1899 -8291.3001
DFT: 15070.9 -8291.3001 -8344.1899 -8328.5185 -8333.4258
-8335.1276
FOR: 1 -0.4931560 -0.2600924 -0.0444987
FOR: 2 3.3115869 -1.6481481 0.0722982
FOR: 3 -0.0655471 0.3961384 0.2244956
FOR: 4 0.0494247 -0.1063033 -0.0469109
FOR: 5 -2.4901983 -1.8085834 0.0247475
FOR: 6 -0.0594587 3.1974218 -0.1369472
convergence: 7.002212 0.000000 0.002641992 0.000 0.000 5.826
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 1.030308
TR1 -8344.189094 2180.040333 53.129555 -8285.444388 -2641.555231
0.000000 3058.717092 27.125872 -503.032439 0.000000 -8344.189094
-8344.189094 0.000000
EXC -3982.890067 -4037.409776 -3984.519085 -4021.750148 -4026.657432
-4028.359225
TOT: 15127.3 -8289.6694 -8344.1891 -8291.2984
DFT: 15127.3 -8291.2984 -8344.1891 -8328.5295 -8333.4368
-8335.1385
FOR: 1 -0.4931560 -0.2600924 -0.0444987
FOR: 2 3.3115869 -1.6481481 0.0722982
FOR: 3 -0.0655471 0.3961384 0.2244956
FOR: 4 0.0494247 -0.1063033 -0.0469109
FOR: 5 -2.4901983 -1.8085834 0.0247475
FOR: 6 -0.0594587 3.1974218 -0.1369472
convergence: 1.030308 0.000000 0.000819289 0.000 0.000 5.826
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.418385
TR1 -8344.189188 2180.080835 52.796443 -8285.113330 -2641.558373
0.000000 3058.717092 27.125872 -503.360448 0.000000 -8344.189188
-8344.189188 0.000000
EXC -3982.872638 -4037.393071 -3984.500078 -4021.750148 -4026.657432
-4028.359225
TOT: 15192.5 -8289.6688 -8344.1892 -8291.2962
DFT: 15192.5 -8291.2962 -8344.1892 -8328.5463 -8333.4535
-8335.1553
FOR: 1 -0.4228064 -0.0075041 -0.0508416
FOR: 2 0.2930593 -0.1040708 0.0726117
FOR: 3 -0.2047230 0.2281639 0.1928424
FOR: 4 0.2023038 -0.1584382 -0.0460098
FOR: 5 0.2790229 0.0784580 -0.0083479
FOR: 6 0.1040531 -0.1647483 -0.1025492
convergence: 0.418385 0.000000 -0.000093389 5.848 7.456 0.784
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.135690
TR1 -8344.189312 2180.079187 53.019922 -8285.338392 -2641.557498
0.000000 3058.717092 27.125872 -503.136386 0.000000 -8344.189312
-8344.189312 0.000000
EXC -3982.877291 -4037.397823 -3984.504229 -4021.757016 -4026.664201
-4028.365753
TOT: 15265.1 -8289.6688 -8344.1893 -8291.2957
DFT: 15265.1 -8291.2957 -8344.1893 -8328.5485 -8333.4557
-8335.1572
FOR: 1 -0.0439534 -0.0581691 -0.0357248
FOR: 2 0.0157021 0.0202213 0.0058171
FOR: 3 -0.0319887 0.0347217 0.0654886
FOR: 4 0.0515918 -0.0380947 -0.0087323
FOR: 5 -0.0030730 0.0383199 0.0114638
FOR: 6 -0.0226690 -0.0061187 -0.0431203
convergence: 0.135690 0.000000 -0.000124672 0.701 4.726 0.148
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.127289
TR1 -8344.189257 2180.088330 52.954488 -8285.268432 -2641.558416
0.000000 3058.717092 27.125872 -503.205372 0.000000 -8344.189257
-8344.189257 0.000000
EXC -3982.874248 -4037.395026 -3984.500892 -4021.753737 -4026.660820
-4028.362523
TOT: 15344.7 -8289.6685 -8344.1893 -8291.2951
DFT: 15344.7 -8291.2951 -8344.1893 -8328.5480 -8333.4551
-8335.1568
FOR: 1 0.0285466 0.0033437 0.0080813
FOR: 2 -0.0330802 0.0086490 -0.0085790
FOR: 3 0.0108252 -0.0167570 -0.0247329
FOR: 4 -0.0150889 0.0093519 0.0067876
FOR: 5 -0.0149406 -0.0009814 0.0000524
FOR: 6 -0.0090235 0.0004776 0.0193048
convergence: 0.127289 0.000000 0.000055623 0.198 3.060 0.065
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.014054
TR1 -8344.189271 2180.092990 52.866191 -8285.177786 -2641.559005
0.000000 3058.717092 27.125872 -503.295444 0.000000 -8344.189271
-8344.189271 0.000000
EXC -3982.871991 -4037.392854 -3984.498593 -4021.751493 -4026.658558
-4028.360296
TOT: 15424.5 -8289.6684 -8344.1893 -8291.2950
DFT: 15424.5 -8291.2950 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 0.0000802 -0.0344457 -0.0130312
FOR: 2 -0.0111113 0.0209382 -0.0074231
FOR: 3 -0.0069843 0.0098999 0.0147665
FOR: 4 0.0177239 -0.0158245 0.0001154
FOR: 5 -0.0315144 0.0173932 0.0062692
FOR: 6 -0.0252653 0.0131560 -0.0071072
convergence: 0.014054 0.000000 -0.000014157 0.097 1.360 0.071
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.010065
TR1 -8344.189263 2180.084967 52.916824 -8285.223858 -2641.558672
0.000000 3058.717092 27.125872 -503.249696 0.000000 -8344.189263
-8344.189263 0.000000
EXC -3982.876310 -4037.397262 -3984.502914 -4021.755894 -4026.662988
-4028.364725
TOT: 15504.2 -8289.6683 -8344.1893 -8291.2949
DFT: 15504.2 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0076099 -0.0024250 0.0022821
FOR: 2 0.0052665 0.0001091 0.0042474
FOR: 3 -0.0072557 0.0065923 0.0008147
FOR: 4 0.0065162 -0.0073680 -0.0007981
FOR: 5 -0.0032034 -0.0040537 -0.0016019
FOR: 6 0.0015800 0.0033498 -0.0002659
convergence: 0.010065 0.000000 0.000008429 0.069 3.673 0.019
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000372
TR1 -8344.189262 2180.083851 52.927389 -8285.235059 -2641.558608
0.000000 3058.717092 27.125872 -503.238558 0.000000 -8344.189262
-8344.189262 0.000000
EXC -3982.876325 -4037.397267 -3984.502928 -4021.755897 -4026.662991
-4028.364726
TOT: 15583.8 -8289.6683 -8344.1893 -8291.2949
DFT: 15583.8 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0056611 -0.0043515 0.0006623
FOR: 2 0.0013367 0.0018811 0.0035226
FOR: 3 -0.0069587 0.0045071 0.0022295
FOR: 4 0.0066169 -0.0073959 -0.0005946
FOR: 5 -0.0019399 -0.0012221 -0.0005333
FOR: 6 -0.0003143 -0.0000636 -0.0011450
convergence: 0.000372 0.000000 0.000000303 0.008 0.501 0.016
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000222
TR1 -8344.189262 2180.082779 52.928094 -8285.236218 -2641.558560
0.000000 3058.717092 27.125872 -503.237448 0.000000 -8344.189262
-8344.189262 0.000000
EXC -3982.876409 -4037.397351 -3984.503012 -4021.755979 -4026.663077
-4028.364811
TOT: 15658.5 -8289.6683 -8344.1893 -8291.2949
DFT: 15658.5 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0069589 -0.0085485 -0.0047060
FOR: 2 0.0046473 0.0033345 0.0023384
FOR: 3 -0.0065269 0.0048255 0.0097456
FOR: 4 0.0089807 -0.0086167 -0.0016944
FOR: 5 -0.0028024 0.0040660 0.0012160
FOR: 6 -0.0031259 -0.0015449 -0.0062569
convergence: 0.000222 0.000000 0.000000012 0.014 0.582 0.024
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000089
TR1 -8344.189262 2180.081758 52.927931 -8285.235633 -2641.558546
0.000000 3058.717092 27.125872 -503.238047 0.000000 -8344.189262
-8344.189262 0.000000
EXC -3982.876722 -4037.397677 -3984.503326 -4021.756304 -4026.663406
-4028.365139
TOT: 15731.4 -8289.6683 -8344.1893 -8291.2949
DFT: 15731.4 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0056529 -0.0039498 -0.0023548
FOR: 2 0.0067510 0.0002295 0.0027752
FOR: 3 -0.0046937 0.0032095 0.0066517
FOR: 4 0.0057335 -0.0059857 -0.0014907
FOR: 5 -0.0012557 0.0008139 0.0002976
FOR: 6 -0.0001238 -0.0012339 -0.0043290
convergence: 0.000089 0.000000 0.000000050 0.010 0.608 0.017
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000041
TR1 -8344.189262 2180.081961 52.926267 -8285.234499 -2641.558546
0.000000 3058.717092 27.125872 -503.239181 0.000000 -8344.189262
-8344.189262 0.000000
EXC -3982.876448 -4037.397396 -3984.503051 -4021.756021 -4026.663122
-4028.364854
TOT: 15797.7 -8289.6683 -8344.1893 -8291.2949
DFT: 15797.7 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0059506 -0.0052170 -0.0027222
FOR: 2 0.0065187 0.0008563 0.0024629
FOR: 3 -0.0048371 0.0034950 0.0072403
FOR: 4 0.0062122 -0.0061366 -0.0013891
FOR: 5 -0.0018338 0.0013235 0.0005809
FOR: 6 -0.0006606 -0.0008886 -0.0045081
convergence: 0.000041 0.000000 0.000000141 0.002 0.116 0.018
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000013
TR1 -8344.189262 2180.082155 52.925622 -8285.234204 -2641.558543
0.000000 3058.717092 27.125872 -503.239478 0.000000 -8344.189262
-8344.189262 0.000000
EXC -3982.876290 -4037.397234 -3984.502893 -4021.755857 -4026.662958
-4028.364689
TOT: 15865.2 -8289.6683 -8344.1893 -8291.2949
DFT: 15865.2 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0059685 -0.0059589 -0.0031481
FOR: 2 0.0064591 0.0011684 0.0022378
FOR: 3 -0.0048082 0.0037384 0.0077592
FOR: 4 0.0066271 -0.0062752 -0.0013341
FOR: 5 -0.0023085 0.0018033 0.0008156
FOR: 6 -0.0011730 -0.0005546 -0.0047484
convergence: 0.000013 0.000000 -0.000000011 0.002 0.083 0.019
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000003
TR1 -8344.189262 2180.082210 52.925982 -8285.234657 -2641.558541
0.000000 3058.717092 27.125872 -503.239028 0.000000 -8344.189262
-8344.189262 0.000000
EXC -3982.876256 -4037.397200 -3984.502860 -4021.755823 -4026.662923
-4028.364654
TOT: 15925.0 -8289.6683 -8344.1893 -8291.2949
DFT: 15925.0 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0060021 -0.0063026 -0.0033042
FOR: 2 0.0065979 0.0013174 0.0021378
FOR: 3 -0.0047823 0.0038739 0.0079869
FOR: 4 0.0066832 -0.0063056 -0.0013101
FOR: 5 -0.0025276 0.0021825 0.0009411
FOR: 6 -0.0014818 -0.0004739 -0.0048872
convergence: 0.000003 0.000000 -0.000000019 0.001 0.041 0.019
STEP,FORCE (ionmov: no step) 0.000000 0.019044 -8344.189262
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000001
TR1 -8344.189262 2180.082187 52.926060 -8285.234696 -2641.558543
0.000000 3058.717092 27.125872 -503.238986 0.000000 -8344.189262
-8344.189262 0.000000
EXC -3982.876259 -4037.397203 -3984.502862 -4021.755825 -4026.662926
-4028.364657
TOT: 15983.6 -8289.6683 -8344.1893 -8291.2949
DFT: 15983.6 -8291.2949 -8344.1893 -8328.5479 -8333.4550
-8335.1567
FOR: 1 -0.0060768 -0.0063594 -0.0033265
FOR: 2 0.0066360 0.0012920 0.0021500
FOR: 3 -0.0048043 0.0039326 0.0080430
FOR: 4 0.0066617 -0.0063301 -0.0013100
FOR: 5 -0.0025186 0.0021777 0.0009457
FOR: 6 -0.0015220 -0.0004883 -0.0049022
STEP stopping 0.019044 -8344.189262
convergence: 0.000001 0.000000 -0.000000012 0.000 0.008 0.019
ANALYSIS PART OF CODE
EIG Nb Nkpt Eigen value Occupation
EIG 1 1 -5.5693099024 2.0000000000
EIG 2 1 -4.9740653657 2.0000000000
EIG 3 1 -4.9702707112 2.0000000000
EIG 4 1 -4.2438354842 2.0000000000
EIG 5 1 -3.8147849350 2.0000000000
EIG 6 1 -3.8071256855 2.0000000000
EIG 7 1 -3.5973177034 2.0000000000
EIG 8 1 -3.5942024560 2.0000000000
EIG 9 1 -3.1690499434 2.0000000000
EIG 10 1 -3.0818650550 2.0000000000
EIG 11 1 -2.9162538476 2.0000000000
EIG 12 1 -2.6849788337 2.0000000000
EIG 13 1 -2.6831708851 2.0000000000
EIG 14 1 -2.6304479105 2.0000000000
EIG 15 1 -2.4777713022 2.0000000000
EIG 16 1 -2.4241908243 2.0000000000
EIG 17 1 -2.4152231899 2.0000000000
EIG 18 1 -2.4148590653 2.0000000000
EIG 19 1 -2.2283297444 2.0000000000
EIG 20 1 -2.2226314987 2.0000000000
EIG 21 1 -1.9098896223 2.0000000000
EIG 22 1 -1.9053143550 2.0000000000
EIG 23 1 -1.8980378866 2.0000000000
EIG 24 1 -1.8972826032 2.0000000000
EIG 25 1 -1.7932125726 2.0000000000
EIG 26 1 -1.7115328749 2.0000000000
EIG 27 1 -1.7113324317 2.0000000000
EIG 28 1 -1.6210576463 2.0000000000
EIG 29 1 -1.6203263608 2.0000000000
EIG 30 1 -1.5958633781 2.0000000000
EIG 31 1 -1.5761313826 2.0000000000
EIG 32 1 -1.0539440225 1.9999999986
EIG 33 1 -1.0504148284 1.9999999985
EIG 34 1 1.0175933896 0.0000000029
EIG 35 1 1.2284032007 0.0000000000
EIG 36 1 1.2331895066 0.0000000000
EIG 37 1 2.7144935057 0.0000000000
EIG 38 1 3.5896979708 0.0000000000
EIG 39 1 3.5931427562 0.0000000000
EIG 40 1 4.2329098502 0.0000000000
AO_LDOS: Cannot calculation Atom Projected DOS for
AO_LDOS: planewave parallel calculations
Ionxyz 1 1 1 -0.139689 0.001896 -0.001211 1.0 1.0 1.0 79 1 1
0.0000 0.0000 0.0000
Ionxyz 2 2 1 -2.774332 -0.243135 0.020857 1.0 1.0 1.0 79 2 1
0.0000 0.0000 0.0000
Ionxyz 3 3 1 -1.400580 -2.503955 -0.006307 1.0 1.0 1.0 79 3 1
0.0000 0.0000 0.0000
Ionxyz 4 4 1 1.392828 -2.341805 -0.026123 1.0 1.0 1.0 79 4 1
0.0000 0.0000 0.0000
Ionxyz 5 5 1 2.504780 0.059290 -0.040268 1.0 1.0 1.0 79 5 1
0.0000 0.0000 0.0000
Ionxyz 6 6 1 0.125541 -4.664520 -0.003263 1.0 1.0 1.0 79 6 1
0.0000 0.0000 0.0000
PAR: Gathering slave wavefunctions on master
WFG: created WaveFunction in netCDF file
Wannier: kpoints in direction n 1 1
TIM: Number of iterations = 218
TIM: Seconds User: 16003.4 System: 0.0 U+S: 16003.4
TIM: Setup 2.7% 439.1 CPU seconds ( 2.014 sec/iter)
TIM: damden 81.3% 13009.5 CPU seconds ( 59.677 sec/iter)
TIM: localF 5.8% 927.2 CPU seconds ( 4.253 sec/iter)
TIM: nsc energy 10.0% 1605.2 CPU seconds ( 7.363 sec/iter)
TIM: Analysis 0.1% 11.7 CPU seconds ( 0.053 sec/iter)
TIM: libtos 0.1% 10.7 CPU seconds ( 0.049 sec/iter)
TIM: ------ ---------------------
TIM: Sum 100.0% 16003.4 CPU seconds ( 73.410 sec/iter)
TIM: ====== =====================
TIM:
TIM: Timing of some individual parts
TIM: nonlocF 7.9% 1267.3 CPU seconds ( 5.813 sec/iter)
TIM: -vkbloop 2.2% 344.1 CPU seconds ( 1.578 sec/iter)
TIM: -newdd 5.8% 920.6 CPU seconds ( 4.223 sec/iter)
TIM: Ewald 0.0% 1.5 CPU seconds ( 0.007 sec/iter)
TIM: cal_bec 3.9% 620.7 CPU seconds ( 2.847 sec/iter)
TIM: -loop1 2.4% 377.0 CPU seconds ( 1.729 sec/iter)
TIM: V_NL 3.7% 584.4 CPU seconds ( 2.681 sec/iter)
TIM: V_NL1 3.7% 584.5 CPU seconds ( 2.681 sec/iter)
TIM: V_NL2 1.7% 279.7 CPU seconds ( 1.283 sec/iter)
TIM:
TIM: Timing of individual parts of damden
TIM: damden 37.3% 5969.0 CPU seconds ( 27.381 sec/iter)
TIM: -addusdens 4.4% 705.6 CPU seconds ( 3.236 sec/iter)
TIM: -nonlocF 7.9% 1267.3 CPU seconds ( 5.813 sec/iter)
TIM: -newd 4.4% 710.3 CPU seconds ( 3.258 sec/iter)
TIM: --ddot 2.0% 325.8 CPU seconds ( 1.495 sec/iter)
TIM: -tidyup 7.0% 1120.3 CPU seconds ( 5.139 sec/iter)
TIM: H_diagonal 44.0% 7040.5 CPU seconds ( 32.296 sec/iter)
TIM: -apply_H 36.9% 5910.6 CPU seconds ( 27.113 sec/iter)
TIM: -vnlwav 10.2% 1630.8 CPU seconds ( 7.481 sec/iter)
TIM: -wf_FFT 20.5% 3285.8 CPU seconds ( 15.072 sec/iter)
TIM: -Updat_wf 0.3% 53.8 CPU seconds ( 0.247 sec/iter)
TIM: -diag_HEEV 0.0% 2.7 CPU seconds ( 0.012 sec/iter)
TIM: -BLAS_ops 7.1% 1129.3 CPU seconds ( 5.180 sec/iter)
TIM: -Restart 1.9% 308.1 CPU seconds ( 1.413 sec/iter)
TIM: -Eig. proj 0.0% 3.7 CPU seconds ( 0.017 sec/iter)
TIM: -Residual 1.9% 308.8 CPU seconds ( 1.416 sec/iter)
TIM: Subroutine apply_H was called 681 times ( 8.679 sec/call)
TIM: -Form_BHB 0.4% 58.4 CPU seconds ( 0.268 sec/iter)
TIM: -vec_rotat 1.6% 251.3 CPU seconds ( 1.153 sec/iter)
TIM: -residual 1.9% 308.8 CPU seconds ( 1.416 sec/iter)
TIM: MessPass 0.4% 56.2 CPU seconds ( 0.258 sec/iter)
clexit: exiting the program
PAR: msexit: Message-passing time= 56.220 CPU seconds
PAR: msexit halting Master

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PAR: Hosts in this parallel machine:

PAR: host no. 1 (hostid= 0) hostname= s04c3b06-gigabit1.sd

PAR: Initialized libtos using MPI

FILE_IO: Reading netCDF formatted input from file: ./tmpRtBSFK

Structure: lattice scaling factor = 1.00000000

Structure: no spherical constrained pair was found

tmp_read: ------------------------- input summary -------------------------

PAD: ecut (wave function cutoff) = 340.1000 eV

density_mixing: Updating charge using Pulay mixing

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