Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C N B H
POSCAR found : 6 types and 94 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.197662683729E+04 0.19766E+04 -0.16370E+05 3792 0.118E+03
DAV: 2 -0.498734797325E+03 -0.24754E+04 -0.23970E+04 4608 0.295E+02
DAV: 3 -0.700584419993E+03 -0.20185E+03 -0.20034E+03 4425 0.906E+01
DAV: 4 -0.704953700581E+03 -0.43693E+01 -0.43500E+01 4533 0.138E+01
DAV: 5 -0.705083918149E+03 -0.13022E+00 -0.13001E+00 4497 0.219E+00 0.640E+01
DAV: 6 -0.625776112895E+03 0.79308E+02 -0.31698E+02 4209 0.330E+01 0.307E+01
DAV: 7 -0.624023164808E+03 0.17529E+01 -0.14075E+01 4749 0.798E+00 0.135E+01
DAV: 8 -0.623544019693E+03 0.47915E+00 -0.21625E+00 4479 0.382E+00 0.545E+00
DAV: 9 -0.623507967694E+03 0.36052E-01 -0.41706E-01 4470 0.170E+00 0.111E+00
DAV: 10 -0.623521898068E+03 -0.13930E-01 -0.59570E-02 4398 0.650E-01 0.666E-01
DAV: 11 -0.623528164833E+03 -0.62668E-02 -0.18960E-02 4560 0.378E-01 0.333E-01
DAV: 12 -0.623530812921E+03 -0.26481E-02 -0.45140E-03 4416 0.201E-01 0.141E-01
DAV: 13 -0.623531625300E+03 -0.81238E-03 -0.17092E-03 4533 0.130E-01 0.488E-02
DAV: 14 -0.623531731553E+03 -0.10625E-03 -0.46616E-04 4578 0.573E-02 0.329E-02
DAV: 15 -0.623531748769E+03 -0.17216E-04 -0.68610E-05 4227 0.264E-02 0.151E-02
DAV: 16 -0.623531753112E+03 -0.43428E-05 -0.29214E-05 3273 0.187E-02
1 F= -.62353175E+03 E0= -.62351503E+03 d E =-.623532E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.273E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.273E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.607458270453E+03 0.16073E+02 -0.21048E+03 3951 0.904E+01 0.219E+01
DAV: 2 -0.623445890602E+03 -0.15988E+02 -0.17557E+02 4374 0.209E+01 0.121E+01
DAV: 3 -0.620882814284E+03 0.25631E+01 -0.76242E+00 4569 0.817E+00 0.746E+00
DAV: 4 -0.620432662143E+03 0.45015E+00 -0.88458E+00 4272 0.720E+00 0.434E+00
DAV: 5 -0.620284548563E+03 0.14811E+00 -0.11673E+00 4551 0.237E+00 0.253E+00
DAV: 6 -0.620223373841E+03 0.61175E-01 -0.29068E-01 4344 0.151E+00 0.895E-01
DAV: 7 -0.620218973978E+03 0.43999E-02 -0.88998E-02 4812 0.891E-01 0.392E-01
DAV: 8 -0.620219523578E+03 -0.54960E-03 -0.22182E-02 4434 0.385E-01 0.247E-01
DAV: 9 -0.620218955839E+03 0.56774E-03 -0.42663E-03 4533 0.166E-01 0.116E-01
DAV: 10 -0.620218949400E+03 0.64390E-05 -0.17541E-03 4488 0.138E-01 0.726E-02
DAV: 11 -0.620218904613E+03 0.44788E-04 -0.86859E-04 4506 0.824E-02 0.433E-02
DAV: 12 -0.620218905877E+03 -0.12648E-05 -0.14385E-04 4362 0.266E-02 0.273E-02
DAV: 13 -0.620218905271E+03 0.60621E-06 -0.61872E-05 4146 0.168E-02
2 F= -.62021891E+03 E0= -.62020104E+03 d E =0.331285E+01
trial-energy change: 3.312848 1 .order -6.934933 -27.270757 13.400891
step: 0.6705(harm= 0.6705) dis= 0.51477 next Energy= -632.674414 (dE=-0.914E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.623155960906E+03 -0.29371E+01 -0.29766E+02 3792 0.304E+01 0.582E+00
DAV: 2 -0.624245514986E+03 -0.10896E+01 -0.15419E+01 4461 0.600E+00 0.414E+00
DAV: 3 -0.624059802465E+03 0.18571E+00 -0.55940E-01 4443 0.180E+00 0.265E+00
DAV: 4 -0.624001372775E+03 0.58430E-01 -0.47587E-01 4218 0.135E+00 0.109E+00
DAV: 5 -0.623990591337E+03 0.10781E-01 -0.48573E-02 4920 0.754E-01 0.540E-01
DAV: 6 -0.623990437191E+03 0.15415E-03 -0.17660E-02 4389 0.341E-01 0.253E-01
DAV: 7 -0.623990152406E+03 0.28479E-03 -0.23278E-03 4416 0.141E-01 0.124E-01
DAV: 8 -0.623990107131E+03 0.45274E-04 -0.91918E-04 4425 0.761E-02 0.547E-02
DAV: 9 -0.623990088304E+03 0.18827E-04 -0.11656E-04 5271 0.428E-02 0.320E-02
DAV: 10 -0.623990084338E+03 0.39660E-05 -0.10732E-04 4695 0.317E-02 0.149E-02
DAV: 11 -0.623990083546E+03 0.79274E-06 -0.20454E-05 3183 0.143E-02
3 F= -.62399008E+03 E0= -.62397258E+03 d E =-.458330E+00
curvature: -0.34 expect dE=-0.338E+01 dE for cont linesearch -0.107E+01
ZBRENT: interpolating
opt : 0.4998 next Energy= -624.784778 (dE=-0.125E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625216567403E+03 -0.12265E+01 -0.84050E+01 3792 0.177E+01 0.290E+00
DAV: 2 -0.625403316745E+03 -0.18675E+00 -0.30014E+00 4380 0.321E+00 0.180E+00
DAV: 3 -0.625372168459E+03 0.31148E-01 -0.12229E-01 4434 0.847E-01 0.120E+00
DAV: 4 -0.625355208056E+03 0.16960E-01 -0.13648E-01 4281 0.846E-01 0.481E-01
DAV: 5 -0.625351484413E+03 0.37236E-02 -0.18134E-02 5109 0.438E-01 0.279E-01
DAV: 6 -0.625351242561E+03 0.24185E-03 -0.10261E-02 4299 0.263E-01 0.165E-01
DAV: 7 -0.625351171374E+03 0.71187E-04 -0.85139E-04 4461 0.868E-02 0.761E-02
DAV: 8 -0.625351130464E+03 0.40910E-04 -0.28764E-04 4434 0.518E-02 0.355E-02
DAV: 9 -0.625351118937E+03 0.11527E-04 -0.90832E-05 4470 0.341E-02 0.161E-02
DAV: 10 -0.625351121154E+03 -0.22173E-05 -0.55672E-05 4380 0.194E-02
4 F= -.62535112E+03 E0= -.62533400E+03 d E =-.181937E+01
curvature: -0.25 expect dE=-0.149E+01 dE for cont linesearch -0.388E+00
ZBRENT: interpolating
opt : 0.1808 next Energy= -626.588058 (dE=-0.306E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625037282991E+03 0.31384E+00 -0.30184E+02 3792 0.351E+01 0.918E+00
DAV: 2 -0.626286829914E+03 -0.12495E+01 -0.16117E+01 4407 0.743E+00 0.415E+00
DAV: 3 -0.626131922487E+03 0.15491E+00 -0.46864E-01 4479 0.171E+00 0.290E+00
DAV: 4 -0.626054689409E+03 0.77233E-01 -0.55121E-01 4263 0.172E+00 0.117E+00
DAV: 5 -0.626039473403E+03 0.15216E-01 -0.62609E-02 5307 0.838E-01 0.695E-01
DAV: 6 -0.626037085935E+03 0.23875E-02 -0.48585E-02 5082 0.653E-01 0.276E-01
DAV: 7 -0.626036414579E+03 0.67136E-03 -0.10528E-02 4803 0.289E-01 0.171E-01
DAV: 8 -0.626036282626E+03 0.13195E-03 -0.35798E-03 4344 0.143E-01 0.104E-01
DAV: 9 -0.626036168472E+03 0.11415E-03 -0.36134E-04 4551 0.641E-02 0.427E-02
DAV: 10 -0.626036148915E+03 0.19556E-04 -0.21106E-04 4929 0.471E-02 0.180E-02
DAV: 11 -0.626036149771E+03 -0.85565E-06 -0.79027E-05 4488 0.260E-02
5 F= -.62603615E+03 E0= -.62601952E+03 d E =-.250440E+01
curvature: -0.80 expect dE=-0.287E+01 dE for cont linesearch -0.617E+00
ZBRENT: interpolating
opt : 0.3128 next Energy= -626.339227 (dE=-0.281E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626071474043E+03 -0.35325E-01 -0.55420E+01 3894 0.158E+01 0.259E+00
DAV: 2 -0.626212924473E+03 -0.14145E+00 -0.19337E+00 4470 0.275E+00 0.126E+00
DAV: 3 -0.626182897132E+03 0.30027E-01 -0.60090E-02 4488 0.687E-01 0.718E-01
DAV: 4 -0.626171342304E+03 0.11555E-01 -0.47658E-02 4353 0.584E-01 0.240E-01
DAV: 5 -0.626171194952E+03 0.14735E-03 -0.12715E-02 4839 0.307E-01 0.212E-01
DAV: 6 -0.626171119913E+03 0.75039E-04 -0.28405E-03 4398 0.135E-01 0.127E-01
DAV: 7 -0.626170985995E+03 0.13392E-03 -0.23368E-04 4758 0.588E-02 0.842E-02
DAV: 8 -0.626170924964E+03 0.61031E-04 -0.30103E-04 4488 0.527E-02 0.300E-02
DAV: 9 -0.626170919973E+03 0.49907E-05 -0.62811E-05 4542 0.236E-02
6 F= -.62617092E+03 E0= -.62615406E+03 d E =-.263917E+01
curvature: -0.39 expect dE=-0.147E+01 dE for cont linesearch -0.470E-01
ZBRENT: interpolating
opt : 0.2755 next Energy= -626.204658 (dE=-0.267E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626206363521E+03 -0.35439E-01 -0.43494E+00 3792 0.451E+00 0.728E-01
DAV: 2 -0.626216227887E+03 -0.98644E-02 -0.14180E-01 4452 0.764E-01 0.345E-01
DAV: 3 -0.626214226419E+03 0.20015E-02 -0.47242E-03 4497 0.186E-01 0.214E-01
DAV: 4 -0.626213312086E+03 0.91433E-03 -0.46633E-03 4317 0.172E-01 0.790E-02
DAV: 5 -0.626213217615E+03 0.94471E-04 -0.85541E-04 5064 0.905E-02 0.577E-02
DAV: 6 -0.626213215522E+03 0.20937E-05 -0.43142E-04 4290 0.541E-02 0.353E-02
DAV: 7 -0.626213206401E+03 0.91202E-05 -0.39684E-05 4272 0.210E-02
7 F= -.62621321E+03 E0= -.62619647E+03 d E =-.268145E+01
curvature: -0.28 expect dE=-0.993E+00 dE for cont linesearch -0.182E-02
trial: gam= 0.14488 g(F)= 0.353E+01 g(S)= 0.000E+00 ort =-0.420E+00 (trialstep = 0.855E+00)
search vector abs. value= 0.398E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625973218993E+03 0.24000E+00 -0.33261E+02 3792 0.416E+01 0.711E+00
DAV: 2 -0.626729251736E+03 -0.75603E+00 -0.10717E+01 4434 0.663E+00 0.340E+00
DAV: 3 -0.626530019118E+03 0.19923E+00 -0.44174E-01 4461 0.194E+00 0.199E+00
DAV: 4 -0.626479638938E+03 0.50380E-01 -0.36889E-01 4443 0.157E+00 0.734E-01
DAV: 5 -0.626475512619E+03 0.41263E-02 -0.58480E-02 4785 0.703E-01 0.527E-01
DAV: 6 -0.626475376153E+03 0.13647E-03 -0.16427E-02 4461 0.312E-01 0.252E-01
DAV: 7 -0.626474918773E+03 0.45738E-03 -0.14269E-03 4488 0.118E-01 0.165E-01
DAV: 8 -0.626474735981E+03 0.18279E-03 -0.12036E-03 4488 0.109E-01 0.590E-02
DAV: 9 -0.626474712978E+03 0.23003E-04 -0.30621E-04 4722 0.524E-02 0.369E-02
DAV: 10 -0.626474703048E+03 0.99303E-05 -0.13005E-04 4425 0.293E-02 0.167E-02
DAV: 11 -0.626474699015E+03 0.40330E-05 -0.12572E-05 3102 0.171E-02
8 F= -.62647470E+03 E0= -.62645656E+03 d E =-.261493E+00
trial-energy change: -0.261493 1 .order -0.367239 -2.967160 2.232682
step: 0.4620(harm= 0.4879) dis= 0.06523 next Energy= -626.998132 (dE=-0.785E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626904360047E+03 -0.42966E+00 -0.70626E+01 3798 0.190E+01 0.311E+00
DAV: 2 -0.627037390476E+03 -0.13303E+00 -0.20861E+00 4479 0.297E+00 0.151E+00
DAV: 3 -0.626999587947E+03 0.37803E-01 -0.88320E-02 4488 0.872E-01 0.902E-01
DAV: 4 -0.626989046287E+03 0.10542E-01 -0.75111E-02 4425 0.688E-01 0.387E-01
DAV: 5 -0.626988041226E+03 0.10051E-02 -0.11798E-02 4947 0.326E-01 0.280E-01
DAV: 6 -0.626988065924E+03 -0.24698E-04 -0.36156E-03 4407 0.154E-01 0.124E-01
DAV: 7 -0.626987961615E+03 0.10431E-03 -0.37973E-04 4488 0.635E-02 0.733E-02
DAV: 8 -0.626987929934E+03 0.31682E-04 -0.23368E-04 4497 0.444E-02 0.281E-02
DAV: 9 -0.626987921288E+03 0.86457E-05 -0.47317E-05 4371 0.231E-02
9 F= -.62698792E+03 E0= -.62696987E+03 d E =-.774715E+00
curvature: -0.28 expect dE=-0.416E+00 dE for cont linesearch -0.100E-04
trial: gam= 0.31146 g(F)= 0.149E+01 g(S)= 0.000E+00 ort = 0.120E-01 (trialstep = 0.776E+00)
search vector abs. value= 0.189E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627267769141E+03 -0.27984E+00 -0.17994E+02 3792 0.306E+01 0.432E+00
DAV: 2 -0.627616617887E+03 -0.34885E+00 -0.43738E+00 4443 0.430E+00 0.172E+00
DAV: 3 -0.627561106275E+03 0.55512E-01 -0.11236E-01 4515 0.943E-01 0.985E-01
DAV: 4 -0.627545476013E+03 0.15630E-01 -0.93367E-02 4407 0.779E-01 0.311E-01
DAV: 5 -0.627545778589E+03 -0.30258E-03 -0.16948E-02 4578 0.346E-01 0.249E-01
DAV: 6 -0.627545963979E+03 -0.18539E-03 -0.32453E-03 4398 0.139E-01 0.117E-01
DAV: 7 -0.627545888832E+03 0.75147E-04 -0.40265E-04 4443 0.562E-02 0.735E-02
DAV: 8 -0.627545883529E+03 0.53032E-05 -0.17488E-04 4560 0.385E-02 0.254E-02
DAV: 9 -0.627545881602E+03 0.19274E-05 -0.37074E-05 4092 0.202E-02
10 F= -.62754588E+03 E0= -.62752769E+03 d E =-.557960E+00
trial-energy change: -0.557960 1 .order -0.534192 -1.161539 0.093155
step: 0.7244(harm= 0.7188) dis= 0.05623 next Energy= -627.549001 (dE=-0.561E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627547852457E+03 -0.19689E-02 -0.81539E-01 3810 0.209E+00 0.288E-01
DAV: 2 -0.627549307685E+03 -0.14552E-02 -0.18882E-02 4416 0.283E-01 0.117E-01
DAV: 3 -0.627549059917E+03 0.24777E-03 -0.50971E-04 4473 0.618E-02 0.661E-02
DAV: 4 -0.627548991728E+03 0.68189E-04 -0.36991E-04 4416 0.491E-02 0.237E-02
DAV: 5 -0.627548995240E+03 -0.35117E-05 -0.74453E-05 4335 0.225E-02
11 F= -.62754900E+03 E0= -.62753081E+03 d E =-.561074E+00
curvature: -0.45 expect dE=-0.442E+00 dE for cont linesearch -0.284E-08
trial: gam= 0.66225 g(F)= 0.984E+00 g(S)= 0.000E+00 ort =-0.109E-03 (trialstep = 0.766E+00)
search vector abs. value= 0.181E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627664368030E+03 -0.11538E+00 -0.15406E+02 3792 0.288E+01 0.341E+00
DAV: 2 -0.627953370372E+03 -0.28900E+00 -0.35936E+00 4470 0.389E+00 0.163E+00
DAV: 3 -0.627911814395E+03 0.41556E-01 -0.93107E-02 4488 0.892E-01 0.987E-01
DAV: 4 -0.627896902534E+03 0.14912E-01 -0.84130E-02 4344 0.802E-01 0.334E-01
DAV: 5 -0.627896809361E+03 0.93173E-04 -0.16669E-02 4785 0.357E-01 0.234E-01
DAV: 6 -0.627896853584E+03 -0.44224E-04 -0.56726E-03 4353 0.196E-01 0.114E-01
DAV: 7 -0.627896780014E+03 0.73570E-04 -0.56707E-04 4488 0.733E-02 0.781E-02
DAV: 8 -0.627896751908E+03 0.28106E-04 -0.34740E-04 4479 0.528E-02 0.334E-02
DAV: 9 -0.627896741905E+03 0.10003E-04 -0.49836E-05 4362 0.249E-02 0.175E-02
DAV: 10 -0.627896740263E+03 0.16420E-05 -0.33182E-05 3543 0.155E-02
12 F= -.62789674E+03 E0= -.62787846E+03 d E =-.347745E+00
trial-energy change: -0.347745 1 .order -0.342393 -0.753526 0.068739
step: 0.7042(harm= 0.7020) dis= 0.04995 next Energy= -627.899511 (dE=-0.351E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627898121772E+03 -0.13799E-02 -0.10070E+00 3810 0.233E+00 0.270E-01
DAV: 2 -0.627899879360E+03 -0.17576E-02 -0.22597E-02 4434 0.312E-01 0.127E-01
DAV: 3 -0.627899624978E+03 0.25438E-03 -0.59405E-04 4488 0.683E-02 0.769E-02
DAV: 4 -0.627899533803E+03 0.91174E-04 -0.47793E-04 4344 0.606E-02 0.255E-02
DAV: 5 -0.627899535504E+03 -0.17009E-05 -0.99431E-05 4497 0.270E-02
13 F= -.62789954E+03 E0= -.62788126E+03 d E =-.350540E+00
curvature: -0.65 expect dE=-0.563E+00 dE for cont linesearch -0.517E-06
trial: gam= 0.87770 g(F)= 0.873E+00 g(S)= 0.000E+00 ort =-0.120E-02 (trialstep = 0.602E+00)
search vector abs. value= 0.227E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628016417028E+03 -0.11688E+00 -0.10392E+02 3792 0.238E+01 0.304E+00
DAV: 2 -0.628215808870E+03 -0.19939E+00 -0.24964E+00 4398 0.328E+00 0.129E+00
DAV: 3 -0.628190770010E+03 0.25039E-01 -0.64567E-02 4470 0.707E-01 0.798E-01
DAV: 4 -0.628182564685E+03 0.82053E-02 -0.41931E-02 4371 0.572E-01 0.268E-01
DAV: 5 -0.628182914341E+03 -0.34966E-03 -0.84829E-03 4434 0.237E-01 0.164E-01
DAV: 6 -0.628183018649E+03 -0.10431E-03 -0.24486E-03 4389 0.126E-01 0.822E-02
DAV: 7 -0.628182967747E+03 0.50902E-04 -0.29935E-04 4326 0.482E-02 0.560E-02
DAV: 8 -0.628182963953E+03 0.37943E-05 -0.13843E-04 4470 0.300E-02 0.190E-02
DAV: 9 -0.628182962015E+03 0.19380E-05 -0.12422E-05 2688 0.133E-02
14 F= -.62818296E+03 E0= -.62816466E+03 d E =-.283427E+00
trial-energy change: -0.283427 1 .order -0.286203 -0.525066 -0.047340
step: 0.6645(harm= 0.6621) dis= 0.06659 next Energy= -628.185398 (dE=-0.286E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628183773218E+03 -0.80927E-03 -0.11060E+00 3822 0.245E+00 0.311E-01
DAV: 2 -0.628185735161E+03 -0.19619E-02 -0.25307E-02 4389 0.333E-01 0.129E-01
DAV: 3 -0.628185469796E+03 0.26537E-03 -0.65568E-04 4470 0.716E-02 0.781E-02
DAV: 4 -0.628185386892E+03 0.82904E-04 -0.45815E-04 4353 0.591E-02 0.256E-02
DAV: 5 -0.628185390099E+03 -0.32071E-05 -0.93154E-05 4380 0.253E-02
15 F= -.62818539E+03 E0= -.62816709E+03 d E =-.285855E+00
curvature: -0.86 expect dE=-0.810E+00 dE for cont linesearch -0.963E-07
trial: gam= 1.03278 g(F)= 0.943E+00 g(S)= 0.000E+00 ort = 0.504E-03 (trialstep = 0.415E+00)
search vector abs. value= 0.336E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628394723896E+03 -0.20934E+00 -0.56436E+01 3792 0.176E+01 0.191E+00
DAV: 2 -0.628504333702E+03 -0.10961E+00 -0.12988E+00 4380 0.237E+00 0.997E-01
DAV: 3 -0.628493304427E+03 0.11029E-01 -0.26945E-02 4497 0.449E-01 0.630E-01
DAV: 4 -0.628489593519E+03 0.37109E-02 -0.25265E-02 4344 0.438E-01 0.197E-01
DAV: 5 -0.628489636015E+03 -0.42496E-04 -0.50397E-03 4587 0.195E-01 0.132E-01
DAV: 6 -0.628489687564E+03 -0.51549E-04 -0.19572E-03 4407 0.116E-01 0.602E-02
DAV: 7 -0.628489662144E+03 0.25420E-04 -0.22330E-04 4434 0.429E-02 0.355E-02
DAV: 8 -0.628489661781E+03 0.36217E-06 -0.79216E-05 4425 0.221E-02
16 F= -.62848966E+03 E0= -.62847139E+03 d E =-.304272E+00
trial-energy change: -0.304272 1 .order -0.304117 -0.390959 -0.217275
step: 0.9331(harm= 0.9331) dis= 0.14179 next Energy= -628.625411 (dE=-0.440E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628466706043E+03 0.22956E-01 -0.88810E+01 3792 0.220E+01 0.249E+00
DAV: 2 -0.628637826729E+03 -0.17112E+00 -0.20583E+00 4425 0.300E+00 0.124E+00
DAV: 3 -0.628619879335E+03 0.17947E-01 -0.44956E-02 4506 0.568E-01 0.789E-01
DAV: 4 -0.628613787342E+03 0.60920E-02 -0.37593E-02 4326 0.534E-01 0.245E-01
DAV: 5 -0.628613924479E+03 -0.13714E-03 -0.76897E-03 4551 0.237E-01 0.160E-01
DAV: 6 -0.628614002933E+03 -0.78454E-04 -0.28058E-03 4416 0.140E-01 0.756E-02
DAV: 7 -0.628613966197E+03 0.36736E-04 -0.32990E-04 4569 0.530E-02 0.438E-02
DAV: 8 -0.628613965471E+03 0.72550E-06 -0.11111E-04 4425 0.265E-02 0.190E-02
DAV: 9 -0.628613961737E+03 0.37339E-05 -0.14367E-05 3039 0.164E-02
17 F= -.62861396E+03 E0= -.62859571E+03 d E =-.428572E+00
curvature: -1.66 expect dE=-0.166E+01 dE for cont linesearch -0.174E-02
trial: gam= 0.95482 g(F)= 0.999E+00 g(S)= 0.000E+00 ort =-0.593E-01 (trialstep = 0.441E+00)
search vector abs. value= 0.395E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628744174519E+03 -0.13021E+00 -0.82497E+01 3792 0.210E+01 0.241E+00
DAV: 2 -0.628901414809E+03 -0.15724E+00 -0.19184E+00 4416 0.287E+00 0.113E+00
DAV: 3 -0.628882419945E+03 0.18995E-01 -0.40446E-02 4515 0.548E-01 0.705E-01
DAV: 4 -0.628875198144E+03 0.72218E-02 -0.32272E-02 4434 0.555E-01 0.183E-01
DAV: 5 -0.628875806624E+03 -0.60848E-03 -0.99423E-03 4416 0.242E-01 0.172E-01
DAV: 6 -0.628875717723E+03 0.88902E-04 -0.14251E-03 4425 0.935E-02 0.104E-01
DAV: 7 -0.628875655137E+03 0.62585E-04 -0.13861E-04 4488 0.374E-02 0.595E-02
DAV: 8 -0.628875623926E+03 0.31211E-04 -0.87981E-05 4569 0.350E-02 0.196E-02
DAV: 9 -0.628875619467E+03 0.44587E-05 -0.52241E-05 4290 0.244E-02
18 F= -.62887562E+03 E0= -.62885740E+03 d E =-.261658E+00
trial-energy change: -0.261658 1 .order -0.258411 -0.415424 -0.101397
step: 0.5728(harm= 0.5834) dis= 0.11143 next Energy= -628.890856 (dE=-0.277E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628879826754E+03 -0.42028E-02 -0.74182E+00 3792 0.629E+00 0.684E-01
DAV: 2 -0.628892876768E+03 -0.13050E-01 -0.16467E-01 4416 0.844E-01 0.329E-01
DAV: 3 -0.628891111851E+03 0.17649E-02 -0.36379E-03 4524 0.166E-01 0.194E-01
DAV: 4 -0.628890502672E+03 0.60918E-03 -0.29336E-03 4434 0.167E-01 0.502E-02
DAV: 5 -0.628890560094E+03 -0.57422E-04 -0.91621E-04 4389 0.723E-02 0.527E-02
DAV: 6 -0.628890551010E+03 0.90842E-05 -0.11451E-04 4425 0.263E-02 0.321E-02
DAV: 7 -0.628890543845E+03 0.71651E-05 -0.12045E-05 2787 0.110E-02
19 F= -.62889054E+03 E0= -.62887233E+03 d E =-.276582E+00
curvature: -1.22 expect dE=-0.917E+00 dE for cont linesearch -0.580E-05
trial: gam= 0.46848 g(F)= 0.754E+00 g(S)= 0.000E+00 ort =-0.434E-02 (trialstep = 0.467E+00)
search vector abs. value= 0.162E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629061702142E+03 -0.17115E+00 -0.40842E+01 3792 0.150E+01 0.180E+00
DAV: 2 -0.629141152541E+03 -0.79450E-01 -0.99878E-01 4425 0.212E+00 0.830E-01
DAV: 3 -0.629130264460E+03 0.10888E-01 -0.23484E-02 4479 0.417E-01 0.493E-01
DAV: 4 -0.629126296923E+03 0.39675E-02 -0.21303E-02 4407 0.393E-01 0.150E-01
DAV: 5 -0.629126311459E+03 -0.14536E-04 -0.41696E-03 4470 0.179E-01 0.115E-01
DAV: 6 -0.629126319637E+03 -0.81776E-05 -0.14222E-03 4389 0.102E-01 0.579E-02
DAV: 7 -0.629126298497E+03 0.21140E-04 -0.15540E-04 4434 0.361E-02 0.381E-02
DAV: 8 -0.629126288812E+03 0.96851E-05 -0.67396E-05 4479 0.234E-02
20 F= -.62912629E+03 E0= -.62910808E+03 d E =-.235745E+00
trial-energy change: -0.235745 1 .order -0.234942 -0.351388 -0.118496
step: 0.6980(harm= 0.7051) dis= 0.08447 next Energy= -629.155627 (dE=-0.265E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629139811716E+03 -0.13513E-01 -0.99849E+00 3792 0.745E+00 0.897E-01
DAV: 2 -0.629159009628E+03 -0.19198E-01 -0.24333E-01 4425 0.105E+00 0.410E-01
DAV: 3 -0.629156288164E+03 0.27215E-02 -0.57558E-03 4479 0.207E-01 0.242E-01
DAV: 4 -0.629155302001E+03 0.98616E-03 -0.52261E-03 4407 0.195E-01 0.728E-02
DAV: 5 -0.629155308711E+03 -0.67103E-05 -0.10452E-03 4452 0.891E-02 0.580E-02
DAV: 6 -0.629155309283E+03 -0.57169E-06 -0.35829E-04 4380 0.515E-02 0.296E-02
DAV: 7 -0.629155303103E+03 0.61802E-05 -0.39052E-05 3948 0.185E-02
21 F= -.62915530E+03 E0= -.62913709E+03 d E =-.264759E+00
curvature: -0.76 expect dE=-0.427E+00 dE for cont linesearch -0.288E-05
trial: gam= 0.76164 g(F)= 0.563E+00 g(S)= 0.000E+00 ort =-0.248E-02 (trialstep = 0.513E+00)
search vector abs. value= 0.150E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629285856546E+03 -0.13055E+00 -0.41186E+01 3792 0.152E+01 0.143E+00
DAV: 2 -0.629355480152E+03 -0.69624E-01 -0.88557E-01 4416 0.200E+00 0.787E-01
DAV: 3 -0.629347863058E+03 0.76171E-02 -0.22869E-02 4479 0.382E-01 0.488E-01
DAV: 4 -0.629344607834E+03 0.32552E-02 -0.15907E-02 4416 0.359E-01 0.149E-01
DAV: 5 -0.629344731112E+03 -0.12328E-03 -0.36628E-03 4515 0.157E-01 0.107E-01
DAV: 6 -0.629344709379E+03 0.21733E-04 -0.13197E-03 4416 0.979E-02 0.561E-02
DAV: 7 -0.629344689631E+03 0.19748E-04 -0.12938E-04 4434 0.324E-02 0.309E-02
DAV: 8 -0.629344683773E+03 0.58585E-05 -0.50468E-05 4479 0.213E-02
22 F= -.62934468E+03 E0= -.62932648E+03 d E =-.189381E+00
trial-energy change: -0.189381 1 .order -0.188954 -0.288228 -0.089680
step: 0.7454(harm= 0.7454) dis= 0.07151 next Energy= -629.364510 (dE=-0.209E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629352396876E+03 -0.77072E-02 -0.84218E+00 3798 0.688E+00 0.640E-01
DAV: 2 -0.629366491245E+03 -0.14094E-01 -0.17999E-01 4425 0.903E-01 0.353E-01
DAV: 3 -0.629364933881E+03 0.15574E-02 -0.46230E-03 4488 0.172E-01 0.219E-01
DAV: 4 -0.629364260659E+03 0.67322E-03 -0.32103E-03 4416 0.162E-01 0.666E-02
DAV: 5 -0.629364290051E+03 -0.29392E-04 -0.76192E-04 4542 0.713E-02 0.477E-02
DAV: 6 -0.629364285447E+03 0.46042E-05 -0.26417E-04 4398 0.438E-02 0.256E-02
DAV: 7 -0.629364280652E+03 0.47947E-05 -0.24211E-05 3084 0.147E-02
23 F= -.62936428E+03 E0= -.62934607E+03 d E =-.208978E+00
curvature: -0.99 expect dE=-0.505E+00 dE for cont linesearch -0.274E-04
trial: gam= 0.89951 g(F)= 0.508E+00 g(S)= 0.000E+00 ort =-0.643E-02 (trialstep = 0.491E+00)
search vector abs. value= 0.171E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629433846080E+03 -0.69561E-01 -0.38825E+01 3792 0.148E+01 0.160E+00
DAV: 2 -0.629507341579E+03 -0.73495E-01 -0.90357E-01 4461 0.202E+00 0.796E-01
DAV: 3 -0.629499693280E+03 0.76483E-02 -0.21075E-02 4488 0.384E-01 0.492E-01
DAV: 4 -0.629497138682E+03 0.25546E-02 -0.24335E-02 4389 0.431E-01 0.177E-01
DAV: 5 -0.629496998510E+03 0.14017E-03 -0.45148E-03 4488 0.183E-01 0.141E-01
DAV: 6 -0.629496930459E+03 0.68051E-04 -0.21059E-03 4434 0.119E-01 0.573E-02
DAV: 7 -0.629496922223E+03 0.82355E-05 -0.23731E-04 4371 0.373E-02 0.346E-02
DAV: 8 -0.629496921519E+03 0.70426E-06 -0.56348E-05 4488 0.203E-02
24 F= -.62949692E+03 E0= -.62947874E+03 d E =-.132641E+00
trial-energy change: -0.132641 1 .order -0.133580 -0.246506 -0.020653
step: 0.5369(harm= 0.5357) dis= 0.05530 next Energy= -629.497891 (dE=-0.134E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629497272012E+03 -0.34979E-03 -0.34319E-01 3840 0.139E+00 0.152E-01
DAV: 2 -0.629497907471E+03 -0.63546E-03 -0.78571E-03 4461 0.189E-01 0.728E-02
DAV: 3 -0.629497844117E+03 0.63354E-04 -0.18466E-04 4488 0.356E-02 0.450E-02
DAV: 4 -0.629497821963E+03 0.22154E-04 -0.20086E-04 4407 0.400E-02 0.160E-02
DAV: 5 -0.629497821232E+03 0.73106E-06 -0.39121E-05 3588 0.172E-02
25 F= -.62949782E+03 E0= -.62947965E+03 d E =-.133541E+00
curvature: -0.91 expect dE=-0.178E+00 dE for cont linesearch -0.277E-05
trial: gam= 0.37111 g(F)= 0.196E+00 g(S)= 0.000E+00 ort =-0.228E-02 (trialstep = 0.500E+00)
search vector abs. value= 0.430E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629543399586E+03 -0.45578E-01 -0.12274E+01 3792 0.831E+00 0.963E-01
DAV: 2 -0.629566664473E+03 -0.23265E-01 -0.28846E-01 4434 0.116E+00 0.432E-01
DAV: 3 -0.629563755966E+03 0.29085E-02 -0.68236E-03 4488 0.233E-01 0.258E-01
DAV: 4 -0.629562783452E+03 0.97251E-03 -0.64683E-03 4416 0.228E-01 0.841E-02
DAV: 5 -0.629562790432E+03 -0.69804E-05 -0.13854E-03 4524 0.997E-02 0.744E-02
DAV: 6 -0.629562781510E+03 0.89216E-05 -0.47029E-04 4461 0.553E-02 0.369E-02
DAV: 7 -0.629562772380E+03 0.91302E-05 -0.45860E-05 4101 0.203E-02
26 F= -.62956277E+03 E0= -.62954459E+03 d E =-.649511E-01
trial-energy change: -0.064951 1 .order -0.065163 -0.097589 -0.032738
step: 0.7602(harm= 0.7524) dis= 0.04097 next Energy= -629.571260 (dE=-0.734E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629565900500E+03 -0.31190E-02 -0.33271E+00 3798 0.433E+00 0.504E-01
DAV: 2 -0.629572163788E+03 -0.62633E-02 -0.77877E-02 4443 0.601E-01 0.223E-01
DAV: 3 -0.629571384621E+03 0.77917E-03 -0.18730E-03 4488 0.121E-01 0.133E-01
DAV: 4 -0.629571115960E+03 0.26866E-03 -0.16695E-03 4425 0.117E-01 0.426E-02
DAV: 5 -0.629571119938E+03 -0.39773E-05 -0.37275E-04 4524 0.516E-02 0.386E-02
DAV: 6 -0.629571116751E+03 0.31866E-05 -0.12031E-04 4380 0.281E-02 0.196E-02
DAV: 7 -0.629571113776E+03 0.29748E-05 -0.10600E-05 2670 0.106E-02
27 F= -.62957111E+03 E0= -.62955293E+03 d E =-.732925E-01
curvature: -0.83 expect dE=-0.164E+00 dE for cont linesearch -0.344E-05
trial: gam= 1.01386 g(F)= 0.199E+00 g(S)= 0.000E+00 ort =-0.134E-02 (trialstep = 0.372E+00)
search vector abs. value= 0.637E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629615194423E+03 -0.44078E-01 -0.10261E+01 3792 0.758E+00 0.722E-01
DAV: 2 -0.629633167261E+03 -0.17973E-01 -0.21813E-01 4434 0.992E-01 0.361E-01
DAV: 3 -0.629631334725E+03 0.18325E-02 -0.46041E-03 4497 0.180E-01 0.222E-01
DAV: 4 -0.629630580459E+03 0.75427E-03 -0.41201E-03 4425 0.184E-01 0.655E-02
DAV: 5 -0.629630620360E+03 -0.39901E-04 -0.97639E-04 4470 0.784E-02 0.538E-02
DAV: 6 -0.629630612579E+03 0.77813E-05 -0.27685E-04 4398 0.418E-02 0.264E-02
DAV: 7 -0.629630607275E+03 0.53037E-05 -0.25399E-05 3210 0.148E-02
28 F= -.62963061E+03 E0= -.62961241E+03 d E =-.594935E-01
trial-energy change: -0.059493 1 .order -0.059283 -0.073397 -0.045169
step: 0.9085(harm= 0.9672) dis= 0.04950 next Energy= -629.663816 (dE=-0.927E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629634495082E+03 -0.38825E-02 -0.21338E+01 3792 0.109E+01 0.104E+00
DAV: 2 -0.629672086437E+03 -0.37591E-01 -0.45701E-01 4452 0.144E+00 0.521E-01
DAV: 3 -0.629668242462E+03 0.38440E-02 -0.97152E-03 4479 0.262E-01 0.321E-01
DAV: 4 -0.629666663608E+03 0.15789E-02 -0.85724E-03 4425 0.265E-01 0.961E-02
DAV: 5 -0.629666739152E+03 -0.75544E-04 -0.20097E-03 4488 0.113E-01 0.775E-02
DAV: 6 -0.629666724498E+03 0.14653E-04 -0.58178E-04 4416 0.606E-02 0.381E-02
DAV: 7 -0.629666713457E+03 0.11041E-04 -0.56143E-05 4299 0.218E-02 0.220E-02
DAV: 8 -0.629666710916E+03 0.25410E-05 -0.20270E-05 3291 0.146E-02
29 F= -.62966671E+03 E0= -.62964849E+03 d E =-.955971E-01
curvature: -1.55 expect dE=-0.284E+00 dE for cont linesearch -0.367E-03
trial: gam= 0.86257 g(F)= 0.183E+00 g(S)= 0.000E+00 ort = 0.123E-01 (trialstep = 0.450E+00)
search vector abs. value= 0.679E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629706344288E+03 -0.39631E-01 -0.15038E+01 3792 0.917E+00 0.946E-01
DAV: 2 -0.629734855470E+03 -0.28511E-01 -0.34154E-01 4470 0.124E+00 0.456E-01
DAV: 3 -0.629732108848E+03 0.27466E-02 -0.69513E-03 4488 0.223E-01 0.279E-01
DAV: 4 -0.629731103254E+03 0.10056E-02 -0.64292E-03 4488 0.224E-01 0.853E-02
DAV: 5 -0.629731138828E+03 -0.35575E-04 -0.13161E-03 4461 0.953E-02 0.658E-02
DAV: 6 -0.629731143980E+03 -0.51517E-05 -0.47027E-04 4371 0.545E-02 0.316E-02
DAV: 7 -0.629731135559E+03 0.84206E-05 -0.49237E-05 4173 0.203E-02
30 F= -.62973114E+03 E0= -.62971290E+03 d E =-.644246E-01
trial-energy change: -0.064425 1 .order -0.064255 -0.087301 -0.041210
step: 0.8366(harm= 0.8524) dis= 0.05283 next Energy= -629.748941 (dE=-0.822E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629730946296E+03 0.19768E-03 -0.11101E+01 3792 0.788E+00 0.817E-01
DAV: 2 -0.629751999439E+03 -0.21053E-01 -0.25243E-01 4461 0.106E+00 0.392E-01
DAV: 3 -0.629749976132E+03 0.20233E-02 -0.51936E-03 4488 0.192E-01 0.239E-01
DAV: 4 -0.629749244434E+03 0.73170E-03 -0.46694E-03 4488 0.191E-01 0.729E-02
DAV: 5 -0.629749271983E+03 -0.27549E-04 -0.95847E-04 4461 0.814E-02 0.564E-02
DAV: 6 -0.629749276025E+03 -0.40415E-05 -0.34464E-04 4371 0.467E-02 0.274E-02
DAV: 7 -0.629749269410E+03 0.66141E-05 -0.34722E-05 3552 0.175E-02
31 F= -.62974927E+03 E0= -.62973102E+03 d E =-.825585E-01
curvature: -1.49 expect dE=-0.258E+00 dE for cont linesearch -0.531E-05
trial: gam= 1.02132 g(F)= 0.173E+00 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.405E+00)
search vector abs. value= 0.884E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629777170823E+03 -0.27895E-01 -0.15497E+01 3792 0.931E+00 0.814E-01
DAV: 2 -0.629806677816E+03 -0.29507E-01 -0.33768E-01 4407 0.122E+00 0.449E-01
DAV: 3 -0.629804481181E+03 0.21966E-02 -0.63143E-03 4488 0.211E-01 0.282E-01
DAV: 4 -0.629803618996E+03 0.86218E-03 -0.66371E-03 4416 0.234E-01 0.884E-02
DAV: 5 -0.629803644296E+03 -0.25300E-04 -0.14238E-03 4380 0.982E-02 0.745E-02
DAV: 6 -0.629803627542E+03 0.16754E-04 -0.55101E-04 4416 0.615E-02 0.346E-02
DAV: 7 -0.629803621286E+03 0.62566E-05 -0.58469E-05 4155 0.207E-02
32 F= -.62980362E+03 E0= -.62978535E+03 d E =-.543519E-01
trial-energy change: -0.054352 1 .order -0.054232 -0.070660 -0.037804
step: 0.8502(harm= 0.8707) dis= 0.05722 next Energy= -629.824572 (dE=-0.753E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629793039664E+03 0.10588E-01 -0.18752E+01 3792 0.102E+01 0.898E-01
DAV: 2 -0.629828873756E+03 -0.35834E-01 -0.41012E-01 4398 0.135E+00 0.495E-01
DAV: 3 -0.629826197683E+03 0.26761E-02 -0.76881E-03 4488 0.233E-01 0.311E-01
DAV: 4 -0.629825148506E+03 0.10492E-02 -0.80887E-03 4416 0.258E-01 0.980E-02
DAV: 5 -0.629825176005E+03 -0.27498E-04 -0.17225E-03 4398 0.109E-01 0.820E-02
DAV: 6 -0.629825156300E+03 0.19704E-04 -0.67954E-04 4398 0.684E-02 0.381E-02
DAV: 7 -0.629825148435E+03 0.78657E-05 -0.72787E-05 4254 0.232E-02
33 F= -.62982515E+03 E0= -.62980686E+03 d E =-.758790E-01
curvature: -2.20 expect dE=-0.348E+00 dE for cont linesearch -0.363E-04
trial: gam= 0.86620 g(F)= 0.158E+00 g(S)= 0.000E+00 ort = 0.382E-02 (trialstep = 0.494E+00)
search vector abs. value= 0.828E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629835693454E+03 -0.10537E-01 -0.23281E+01 3792 0.115E+01 0.113E+00
DAV: 2 -0.629881600899E+03 -0.45907E-01 -0.52384E-01 4407 0.153E+00 0.535E-01
DAV: 3 -0.629878184303E+03 0.34166E-02 -0.97968E-03 4560 0.261E-01 0.332E-01
DAV: 4 -0.629876808361E+03 0.13759E-02 -0.78308E-03 4416 0.261E-01 0.903E-02
DAV: 5 -0.629876921714E+03 -0.11335E-03 -0.19301E-03 4353 0.109E-01 0.774E-02
DAV: 6 -0.629876915800E+03 0.59146E-05 -0.53782E-04 4398 0.600E-02 0.398E-02
DAV: 7 -0.629876905452E+03 0.10347E-04 -0.55823E-05 4209 0.224E-02 0.226E-02
DAV: 8 -0.629876905653E+03 -0.20112E-06 -0.23300E-05 2994 0.134E-02
34 F= -.62987691E+03 E0= -.62985860E+03 d E =-.517572E-01
trial-energy change: -0.051757 1 .order -0.051827 -0.079810 -0.023845
step: 0.7044(harm= 0.7044) dis= 0.04016 next Energy= -629.882056 (dE=-0.569E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629874435396E+03 0.24701E-02 -0.42268E+00 3792 0.488E+00 0.477E-01
DAV: 2 -0.629882689561E+03 -0.82542E-02 -0.94372E-02 4407 0.650E-01 0.227E-01
DAV: 3 -0.629882072916E+03 0.61664E-03 -0.17695E-03 4560 0.110E-01 0.141E-01
DAV: 4 -0.629881821750E+03 0.25117E-03 -0.14077E-03 4416 0.111E-01 0.381E-02
DAV: 5 -0.629881842975E+03 -0.21226E-04 -0.35384E-04 4362 0.468E-02 0.331E-02
DAV: 6 -0.629881841414E+03 0.15614E-05 -0.97562E-05 4353 0.256E-02
35 F= -.62988184E+03 E0= -.62986353E+03 d E =-.566930E-01
curvature: -1.81 expect dE=-0.229E+00 dE for cont linesearch -0.785E-05
trial: gam= 0.83165 g(F)= 0.127E+00 g(S)= 0.000E+00 ort =-0.190E-02 (trialstep = 0.536E+00)
search vector abs. value= 0.697E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629884412747E+03 -0.25698E-02 -0.24771E+01 3792 0.118E+01 0.117E+00
DAV: 2 -0.629932515527E+03 -0.48103E-01 -0.54775E-01 4389 0.156E+00 0.545E-01
DAV: 3 -0.629928742436E+03 0.37731E-02 -0.96804E-03 4560 0.262E-01 0.335E-01
DAV: 4 -0.629927208807E+03 0.15336E-02 -0.84363E-03 4416 0.271E-01 0.855E-02
DAV: 5 -0.629927348715E+03 -0.13991E-03 -0.22010E-03 4335 0.115E-01 0.755E-02
DAV: 6 -0.629927344792E+03 0.39235E-05 -0.45313E-04 4380 0.538E-02 0.388E-02
DAV: 7 -0.629927337570E+03 0.72219E-05 -0.39583E-05 3543 0.194E-02
36 F= -.62992734E+03 E0= -.62990902E+03 d E =-.454962E-01
trial-energy change: -0.045496 1 .order -0.045232 -0.067234 -0.023231
step: 0.8045(harm= 0.8190) dis= 0.03882 next Energy= -629.933189 (dE=-0.513E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629922862583E+03 0.44822E-02 -0.62181E+00 3792 0.592E+00 0.590E-01
DAV: 2 -0.629934875526E+03 -0.12013E-01 -0.13701E-01 4380 0.783E-01 0.271E-01
DAV: 3 -0.629933934356E+03 0.94117E-03 -0.24420E-03 4569 0.131E-01 0.167E-01
DAV: 4 -0.629933549652E+03 0.38470E-03 -0.20630E-03 4425 0.135E-01 0.422E-02
DAV: 5 -0.629933587010E+03 -0.37358E-04 -0.55278E-04 4344 0.573E-02 0.379E-02
DAV: 6 -0.629933585352E+03 0.16578E-05 -0.11115E-04 4344 0.268E-02 0.197E-02
DAV: 7 -0.629933583432E+03 0.19193E-05 -0.93863E-06 2400 0.964E-03
37 F= -.62993358E+03 E0= -.62991526E+03 d E =-.517420E-01
curvature: -2.27 expect dE=-0.242E+00 dE for cont linesearch -0.156E-04
trial: gam= 0.78738 g(F)= 0.107E+00 g(S)= 0.000E+00 ort = 0.219E-02 (trialstep = 0.590E+00)
search vector abs. value= 0.542E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629941771573E+03 -0.81862E-02 -0.20968E+01 3792 0.109E+01 0.100E+00
DAV: 2 -0.629982702962E+03 -0.40931E-01 -0.46608E-01 4398 0.145E+00 0.525E-01
DAV: 3 -0.629979684703E+03 0.30183E-02 -0.85359E-03 4497 0.247E-01 0.330E-01
DAV: 4 -0.629978469705E+03 0.12150E-02 -0.90409E-03 4425 0.274E-01 0.102E-01
DAV: 5 -0.629978490870E+03 -0.21165E-04 -0.19607E-03 4389 0.118E-01 0.854E-02
DAV: 6 -0.629978474193E+03 0.16677E-04 -0.76722E-04 4425 0.726E-02 0.386E-02
DAV: 7 -0.629978465816E+03 0.83780E-05 -0.76710E-05 4326 0.238E-02
38 F= -.62997847E+03 E0= -.62996012E+03 d E =-.448824E-01
trial-energy change: -0.044882 1 .order -0.044676 -0.063973 -0.025379
step: 0.9584(harm= 0.9776) dis= 0.02734 next Energy= -629.986448 (dE=-0.529E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629972295065E+03 0.61791E-02 -0.81930E+00 3792 0.682E+00 0.628E-01
DAV: 2 -0.629988300147E+03 -0.16005E-01 -0.18207E-01 4389 0.908E-01 0.326E-01
DAV: 3 -0.629987129788E+03 0.11704E-02 -0.33475E-03 4497 0.155E-01 0.205E-01
DAV: 4 -0.629986661318E+03 0.46847E-03 -0.34707E-03 4425 0.170E-01 0.631E-02
DAV: 5 -0.629986669970E+03 -0.86519E-05 -0.75588E-04 4398 0.733E-02 0.530E-02
DAV: 6 -0.629986663741E+03 0.62290E-05 -0.29732E-04 4416 0.453E-02 0.242E-02
DAV: 7 -0.629986660145E+03 0.35962E-05 -0.27650E-05 2832 0.149E-02
39 F= -.62998666E+03 E0= -.62996830E+03 d E =-.530767E-01
curvature: -2.44 expect dE=-0.300E+00 dE for cont linesearch -0.405E-05
trial: gam= 1.19527 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.949E-03 (trialstep = 0.400E+00)
search vector abs. value= 0.900E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629995112552E+03 -0.84488E-02 -0.15898E+01 3792 0.950E+00 0.865E-01
DAV: 2 -0.630025853992E+03 -0.30741E-01 -0.35118E-01 4389 0.126E+00 0.448E-01
DAV: 3 -0.630023661170E+03 0.21928E-02 -0.66624E-03 4488 0.214E-01 0.279E-01
DAV: 4 -0.630022745757E+03 0.91541E-03 -0.59644E-03 4416 0.229E-01 0.847E-02
DAV: 5 -0.630022785021E+03 -0.39263E-04 -0.13546E-03 4389 0.954E-02 0.693E-02
DAV: 6 -0.630022773898E+03 0.11122E-04 -0.51850E-04 4353 0.589E-02 0.316E-02
DAV: 7 -0.630022768067E+03 0.58317E-05 -0.47151E-05 3570 0.197E-02
40 F= -.63002277E+03 E0= -.63000440E+03 d E =-.361079E-01
trial-energy change: -0.036108 1 .order -0.035782 -0.049617 -0.021947
step: 0.6827(harm= 0.7168) dis= 0.02663 next Energy= -630.030651 (dE=-0.440E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630017372356E+03 0.54015E-02 -0.79670E+00 3792 0.672E+00 0.613E-01
DAV: 2 -0.630032772019E+03 -0.15400E-01 -0.17591E-01 4398 0.893E-01 0.316E-01
DAV: 3 -0.630031677394E+03 0.10946E-02 -0.33562E-03 4488 0.151E-01 0.197E-01
DAV: 4 -0.630031220003E+03 0.45739E-03 -0.29561E-03 4416 0.162E-01 0.598E-02
DAV: 5 -0.630031239773E+03 -0.19770E-04 -0.67520E-04 4416 0.675E-02 0.490E-02
DAV: 6 -0.630031234003E+03 0.57695E-05 -0.25842E-04 4362 0.416E-02 0.225E-02
DAV: 7 -0.630031230862E+03 0.31416E-05 -0.22155E-05 2760 0.140E-02
41 F= -.63003123E+03 E0= -.63001285E+03 d E =-.445707E-01
curvature: -2.57 expect dE=-0.211E+00 dE for cont linesearch -0.503E-04
trial: gam= 0.62342 g(F)= 0.822E-01 g(S)= 0.000E+00 ort = 0.420E-02 (trialstep = 0.456E+00)
search vector abs. value= 0.437E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630041823991E+03 -0.10590E-01 -0.11132E+01 3792 0.794E+00 0.733E-01
DAV: 2 -0.630063440315E+03 -0.21616E-01 -0.24567E-01 4416 0.105E+00 0.367E-01
DAV: 3 -0.630061783325E+03 0.16570E-02 -0.41776E-03 4497 0.173E-01 0.228E-01
DAV: 4 -0.630061100797E+03 0.68253E-03 -0.45670E-03 4416 0.201E-01 0.677E-02
DAV: 5 -0.630061132354E+03 -0.31557E-04 -0.10707E-03 4335 0.827E-02 0.601E-02
DAV: 6 -0.630061118810E+03 0.13544E-04 -0.32030E-04 4380 0.462E-02 0.266E-02
DAV: 7 -0.630061115414E+03 0.33954E-05 -0.31974E-05 2931 0.149E-02
42 F= -.63006112E+03 E0= -.63004273E+03 d E =-.298846E-01
trial-energy change: -0.029885 1 .order -0.029692 -0.038721 -0.020663
step: 0.9189(harm= 0.9785) dis= 0.02770 next Energy= -630.071788 (dE=-0.406E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630053234086E+03 0.78847E-02 -0.11438E+01 3792 0.805E+00 0.743E-01
DAV: 2 -0.630075442645E+03 -0.22209E-01 -0.25244E-01 4416 0.106E+00 0.373E-01
DAV: 3 -0.630073730309E+03 0.17123E-02 -0.42893E-03 4524 0.176E-01 0.231E-01
DAV: 4 -0.630073028045E+03 0.70226E-03 -0.47151E-03 4416 0.204E-01 0.687E-02
DAV: 5 -0.630073059643E+03 -0.31597E-04 -0.11036E-03 4335 0.842E-02 0.609E-02
DAV: 6 -0.630073046036E+03 0.13606E-04 -0.33028E-04 4380 0.469E-02 0.270E-02
DAV: 7 -0.630073042595E+03 0.34413E-05 -0.32486E-05 2958 0.151E-02
43 F= -.63007304E+03 E0= -.63005464E+03 d E =-.418117E-01
curvature: -2.49 expect dE=-0.239E+00 dE for cont linesearch -0.156E-03
trial: gam= 1.15713 g(F)= 0.960E-01 g(S)= 0.000E+00 ort = 0.523E-02 (trialstep = 0.346E+00)
search vector abs. value= 0.693E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630084756579E+03 -0.11711E-01 -0.95099E+00 3792 0.734E+00 0.652E-01
DAV: 2 -0.630103263713E+03 -0.18507E-01 -0.20842E-01 4353 0.964E-01 0.336E-01
DAV: 3 -0.630102017767E+03 0.12459E-02 -0.35130E-03 4488 0.156E-01 0.213E-01
DAV: 4 -0.630101490397E+03 0.52737E-03 -0.36807E-03 4416 0.178E-01 0.645E-02
DAV: 5 -0.630101508051E+03 -0.17654E-04 -0.85195E-04 4344 0.751E-02 0.555E-02
DAV: 6 -0.630101497456E+03 0.10595E-04 -0.29031E-04 4380 0.441E-02 0.247E-02
DAV: 7 -0.630101493630E+03 0.38259E-05 -0.28254E-05 2859 0.143E-02
44 F= -.63010149E+03 E0= -.63008309E+03 d E =-.284510E-01
trial-energy change: -0.028451 1 .order -0.028203 -0.035311 -0.021096
step: 0.7633(harm= 0.8595) dis= 0.02891 next Energy= -630.114648 (dE=-0.416E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630092278127E+03 0.92193E-02 -0.13831E+01 3792 0.885E+00 0.785E-01
DAV: 2 -0.630119200133E+03 -0.26922E-01 -0.30322E-01 4353 0.116E+00 0.406E-01
DAV: 3 -0.630117382691E+03 0.18174E-02 -0.51145E-03 4488 0.188E-01 0.257E-01
DAV: 4 -0.630116612247E+03 0.77044E-03 -0.53785E-03 4416 0.214E-01 0.781E-02
DAV: 5 -0.630116636735E+03 -0.24488E-04 -0.12432E-03 4353 0.909E-02 0.670E-02
DAV: 6 -0.630116621474E+03 0.15260E-04 -0.42227E-04 4380 0.531E-02 0.298E-02
DAV: 7 -0.630116616037E+03 0.54371E-05 -0.41825E-05 3426 0.172E-02
45 F= -.63011662E+03 E0= -.63009820E+03 d E =-.435734E-01
curvature: -2.82 expect dE=-0.213E+00 dE for cont linesearch -0.444E-03
trial: gam= 0.77935 g(F)= 0.756E-01 g(S)= 0.000E+00 ort = 0.105E-01 (trialstep = 0.429E+00)
search vector abs. value= 0.513E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630125971759E+03 -0.93503E-02 -0.10963E+01 3792 0.787E+00 0.703E-01
DAV: 2 -0.630147011192E+03 -0.21039E-01 -0.23825E-01 4335 0.103E+00 0.362E-01
DAV: 3 -0.630145566103E+03 0.14451E-02 -0.40225E-03 4488 0.165E-01 0.228E-01
DAV: 4 -0.630144926078E+03 0.64002E-03 -0.43197E-03 4434 0.196E-01 0.684E-02
DAV: 5 -0.630144952924E+03 -0.26846E-04 -0.10525E-03 4335 0.822E-02 0.610E-02
DAV: 6 -0.630144933996E+03 0.18929E-04 -0.32536E-04 4398 0.465E-02 0.281E-02
DAV: 7 -0.630144929415E+03 0.45809E-05 -0.31250E-05 2877 0.148E-02
46 F= -.63014493E+03 E0= -.63012651E+03 d E =-.283134E-01
trial-energy change: -0.028313 1 .order -0.028152 -0.035969 -0.020334
step: 0.9224(harm= 0.9880) dis= 0.03378 next Energy= -630.156842 (dE=-0.402E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630133416203E+03 0.11518E-01 -0.14442E+01 3792 0.903E+00 0.807E-01
DAV: 2 -0.630161110454E+03 -0.27694E-01 -0.31377E-01 4326 0.118E+00 0.416E-01
DAV: 3 -0.630159188588E+03 0.19219E-02 -0.52880E-03 4488 0.190E-01 0.262E-01
DAV: 4 -0.630158335071E+03 0.85352E-03 -0.57308E-03 4443 0.226E-01 0.787E-02
DAV: 5 -0.630158370305E+03 -0.35234E-04 -0.14048E-03 4326 0.949E-02 0.702E-02
DAV: 6 -0.630158344949E+03 0.25356E-04 -0.42377E-04 4389 0.529E-02 0.325E-02
DAV: 7 -0.630158338835E+03 0.61134E-05 -0.41091E-05 3255 0.169E-02
47 F= -.63015834E+03 E0= -.63013992E+03 d E =-.417228E-01
curvature: -2.98 expect dE=-0.211E+00 dE for cont linesearch -0.223E-03
trial: gam= 0.99861 g(F)= 0.705E-01 g(S)= 0.000E+00 ort = 0.619E-02 (trialstep = 0.456E+00)
search vector abs. value= 0.595E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630161142909E+03 -0.27980E-02 -0.14063E+01 3792 0.894E+00 0.806E-01
DAV: 2 -0.630188293368E+03 -0.27150E-01 -0.30714E-01 4326 0.118E+00 0.409E-01
DAV: 3 -0.630186517712E+03 0.17757E-02 -0.52226E-03 4470 0.188E-01 0.259E-01
DAV: 4 -0.630185742468E+03 0.77524E-03 -0.55137E-03 4416 0.218E-01 0.815E-02
DAV: 5 -0.630185758620E+03 -0.16152E-04 -0.12243E-03 4371 0.913E-02 0.680E-02
DAV: 6 -0.630185739125E+03 0.19495E-04 -0.48576E-04 4362 0.578E-02 0.287E-02
DAV: 7 -0.630185734425E+03 0.47001E-05 -0.47696E-05 3435 0.184E-02
48 F= -.63018573E+03 E0= -.63016730E+03 d E =-.273956E-01
trial-energy change: -0.027396 1 .order -0.027289 -0.034964 -0.019613
step: 0.9895(harm= 1.0379) dis= 0.03441 next Energy= -630.197393 (dE=-0.391E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630164674018E+03 0.21065E-01 -0.19292E+01 3792 0.105E+01 0.945E-01
DAV: 2 -0.630201949662E+03 -0.37276E-01 -0.42205E-01 4326 0.138E+00 0.479E-01
DAV: 3 -0.630199508634E+03 0.24410E-02 -0.72273E-03 4497 0.221E-01 0.304E-01
DAV: 4 -0.630198438528E+03 0.10701E-02 -0.75508E-03 4416 0.254E-01 0.957E-02
DAV: 5 -0.630198459079E+03 -0.20551E-04 -0.16715E-03 4371 0.107E-01 0.795E-02
DAV: 6 -0.630198432757E+03 0.26322E-04 -0.66605E-04 4380 0.677E-02 0.337E-02
DAV: 7 -0.630198426323E+03 0.64340E-05 -0.67787E-05 4146 0.216E-02
49 F= -.63019843E+03 E0= -.63017998E+03 d E =-.400875E-01
curvature: -3.99 expect dE=-0.356E+00 dE for cont linesearch -0.102E-03
trial: gam= 1.26973 g(F)= 0.890E-01 g(S)= 0.000E+00 ort = 0.391E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.106E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630201637726E+03 -0.32050E-02 -0.11621E+01 3792 0.813E+00 0.717E-01
DAV: 2 -0.630224069766E+03 -0.22432E-01 -0.25240E-01 4344 0.107E+00 0.372E-01
DAV: 3 -0.630222644358E+03 0.14254E-02 -0.44504E-03 4479 0.173E-01 0.237E-01
DAV: 4 -0.630221999939E+03 0.64442E-03 -0.42082E-03 4416 0.191E-01 0.725E-02
DAV: 5 -0.630222025358E+03 -0.25420E-04 -0.97065E-04 4407 0.811E-02 0.599E-02
DAV: 6 -0.630222012772E+03 0.12586E-04 -0.37702E-04 4353 0.514E-02 0.269E-02
DAV: 7 -0.630222008206E+03 0.45660E-05 -0.36722E-05 3102 0.169E-02
50 F= -.63022201E+03 E0= -.63020356E+03 d E =-.235819E-01
trial-energy change: -0.023582 1 .order -0.023580 -0.029725 -0.017435
step: 0.7648(harm= 0.7648) dis= 0.03606 next Energy= -630.234373 (dE=-0.359E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630193929388E+03 0.28083E-01 -0.23381E+01 3792 0.115E+01 0.102E+00
DAV: 2 -0.630239058723E+03 -0.45129E-01 -0.50917E-01 4335 0.152E+00 0.529E-01
DAV: 3 -0.630236168594E+03 0.28901E-02 -0.90881E-03 4479 0.248E-01 0.337E-01
DAV: 4 -0.630234851519E+03 0.13171E-02 -0.84757E-03 4416 0.272E-01 0.104E-01
DAV: 5 -0.630234901775E+03 -0.50257E-04 -0.19584E-03 4407 0.115E-01 0.852E-02
DAV: 6 -0.630234876308E+03 0.25468E-04 -0.75319E-04 4362 0.725E-02 0.382E-02
DAV: 7 -0.630234867508E+03 0.87999E-05 -0.77981E-05 4236 0.239E-02
51 F= -.63023487E+03 E0= -.63021641E+03 d E =-.364412E-01
curvature: -4.30 expect dE=-0.383E+00 dE for cont linesearch -0.138E-04
trial: gam= 0.99947 g(F)= 0.889E-01 g(S)= 0.000E+00 ort = 0.184E-02 (trialstep = 0.374E+00)
search vector abs. value= 0.115E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630231436389E+03 0.34399E-02 -0.17043E+01 3792 0.984E+00 0.842E-01
DAV: 2 -0.630264456828E+03 -0.33020E-01 -0.37073E-01 4335 0.129E+00 0.454E-01
DAV: 3 -0.630262463724E+03 0.19931E-02 -0.62982E-03 4452 0.206E-01 0.290E-01
DAV: 4 -0.630261561536E+03 0.90219E-03 -0.62643E-03 4416 0.239E-01 0.870E-02
DAV: 5 -0.630261608326E+03 -0.46790E-04 -0.14978E-03 4344 0.980E-02 0.751E-02
DAV: 6 -0.630261582368E+03 0.25958E-04 -0.53754E-04 4362 0.603E-02 0.333E-02
DAV: 7 -0.630261576377E+03 0.59906E-05 -0.56001E-05 3957 0.198E-02
52 F= -.63026158E+03 E0= -.63024311E+03 d E =-.267089E-01
trial-energy change: -0.026709 1 .order -0.026866 -0.033905 -0.019826
step: 1.0166(harm= 0.8997) dis= 0.05027 next Energy= -630.277837 (dE=-0.430E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630185646246E+03 0.75936E-01 -0.50454E+01 3792 0.169E+01 0.145E+00
DAV: 2 -0.630284011133E+03 -0.98365E-01 -0.11066E+00 4317 0.224E+00 0.786E-01
DAV: 3 -0.630278011630E+03 0.59995E-02 -0.18880E-02 4452 0.358E-01 0.503E-01
DAV: 4 -0.630275289298E+03 0.27223E-02 -0.18812E-02 4416 0.414E-01 0.152E-01
DAV: 5 -0.630275423904E+03 -0.13461E-03 -0.44889E-03 4335 0.169E-01 0.130E-01
DAV: 6 -0.630275348952E+03 0.74953E-04 -0.15551E-03 4371 0.102E-01 0.575E-02
DAV: 7 -0.630275331692E+03 0.17260E-04 -0.16098E-04 4344 0.333E-02 0.296E-02
DAV: 8 -0.630275334271E+03 -0.25787E-05 -0.42223E-05 3975 0.160E-02
53 F= -.63027533E+03 E0= -.63025686E+03 d E =-.404668E-01
curvature: -5.42 expect dE=-0.675E+00 dE for cont linesearch -0.380E-03
trial: gam= 1.45695 g(F)= 0.125E+00 g(S)= 0.000E+00 ort =-0.898E-02 (trialstep = 0.227E+00)
search vector abs. value= 0.254E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630273171770E+03 0.21599E-02 -0.13760E+01 3792 0.885E+00 0.755E-01
DAV: 2 -0.630299635017E+03 -0.26463E-01 -0.29823E-01 4407 0.116E+00 0.407E-01
DAV: 3 -0.630298118326E+03 0.15167E-02 -0.51520E-03 4443 0.186E-01 0.262E-01
DAV: 4 -0.630297441654E+03 0.67667E-03 -0.51512E-03 4416 0.214E-01 0.838E-02
DAV: 5 -0.630297459914E+03 -0.18260E-04 -0.11514E-03 4353 0.885E-02 0.689E-02
DAV: 6 -0.630297437493E+03 0.22420E-04 -0.51156E-04 4353 0.596E-02 0.288E-02
DAV: 7 -0.630297433772E+03 0.37209E-05 -0.51011E-05 3498 0.189E-02
54 F= -.63029743E+03 E0= -.63027896E+03 d E =-.220995E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.022100 1 .order -0.022151 -0.025387 -0.018915
step: 0.9096(harm= 0.8919) dis= 0.06277 next Energy= -630.330439 (dE=-0.551E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630101676837E+03 0.19576E+00 -0.12372E+02 3792 0.265E+01 0.230E+00
DAV: 2 -0.630346540373E+03 -0.24486E+00 -0.27644E+00 4362 0.354E+00 0.125E+00
DAV: 3 -0.630332285499E+03 0.14255E-01 -0.48842E-02 4452 0.573E-01 0.803E-01
DAV: 4 -0.630325825334E+03 0.64602E-02 -0.46849E-02 4416 0.639E-01 0.259E-01
DAV: 5 -0.630325977959E+03 -0.15263E-03 -0.10294E-02 4353 0.265E-01 0.204E-01
DAV: 6 -0.630325824083E+03 0.15388E-03 -0.43648E-03 4353 0.173E-01 0.859E-02
DAV: 7 -0.630325790276E+03 0.33807E-04 -0.44529E-04 4353 0.556E-02 0.447E-02
DAV: 8 -0.630325797141E+03 -0.68657E-05 -0.11726E-04 4344 0.263E-02 0.135E-02
DAV: 9 -0.630325797176E+03 -0.34612E-07 -0.97265E-06 2526 0.111E-02
55 F= -.63032580E+03 E0= -.63030731E+03 d E =-.504629E-01
curvature: -10.13 expect dE=-0.157E+01 dE for cont linesearch -0.153E-04
trial: gam= 0.91370 g(F)= 0.155E+00 g(S)= 0.000E+00 ort =-0.196E-02 (trialstep = 0.364E+00)
search vector abs. value= 0.227E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630309896844E+03 0.15900E-01 -0.32341E+01 3792 0.136E+01 0.125E+00
DAV: 2 -0.630373403874E+03 -0.63507E-01 -0.71869E-01 4389 0.182E+00 0.636E-01
DAV: 3 -0.630369414269E+03 0.39896E-02 -0.12654E-02 4470 0.295E-01 0.404E-01
DAV: 4 -0.630367722509E+03 0.16918E-02 -0.12823E-02 4425 0.335E-01 0.131E-01
DAV: 5 -0.630367747911E+03 -0.25402E-04 -0.28302E-03 4380 0.141E-01 0.106E-01
DAV: 6 -0.630367707428E+03 0.40484E-04 -0.11896E-03 4380 0.901E-02 0.448E-02
DAV: 7 -0.630367698860E+03 0.85672E-05 -0.11602E-04 4281 0.280E-02 0.241E-02
DAV: 8 -0.630367699316E+03 -0.45551E-06 -0.25300E-05 3057 0.135E-02
56 F= -.63036770E+03 E0= -.63034920E+03 d E =-.419021E-01
trial-energy change: -0.041902 1 .order -0.041831 -0.055608 -0.028053
step: 0.7343(harm= 0.7343) dis= 0.05235 next Energy= -630.381908 (dE=-0.561E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630321447654E+03 0.46251E-01 -0.33525E+01 3792 0.138E+01 0.127E+00
DAV: 2 -0.630387302513E+03 -0.65855E-01 -0.74508E-01 4407 0.185E+00 0.647E-01
DAV: 3 -0.630383178244E+03 0.41243E-02 -0.13194E-02 4488 0.300E-01 0.411E-01
DAV: 4 -0.630381426330E+03 0.17519E-02 -0.13221E-02 4425 0.340E-01 0.133E-01
DAV: 5 -0.630381454347E+03 -0.28016E-04 -0.29277E-03 4389 0.144E-01 0.108E-01
DAV: 6 -0.630381411747E+03 0.42600E-04 -0.12112E-03 4371 0.911E-02 0.457E-02
DAV: 7 -0.630381402681E+03 0.90660E-05 -0.11951E-04 4308 0.284E-02 0.244E-02
DAV: 8 -0.630381403164E+03 -0.48320E-06 -0.26108E-05 3147 0.138E-02
57 F= -.63038140E+03 E0= -.63036290E+03 d E =-.556060E-01
curvature: -5.45 expect dE=-0.717E+00 dE for cont linesearch -0.180E-04
trial: gam= 0.79103 g(F)= 0.131E+00 g(S)= 0.000E+00 ort =-0.274E-02 (trialstep = 0.438E+00)
search vector abs. value= 0.155E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630366469747E+03 0.14933E-01 -0.31698E+01 3792 0.134E+01 0.121E+00
DAV: 2 -0.630428343904E+03 -0.61874E-01 -0.70346E-01 4398 0.179E+00 0.626E-01
DAV: 3 -0.630424509272E+03 0.38346E-02 -0.12838E-02 4461 0.295E-01 0.398E-01
DAV: 4 -0.630422806638E+03 0.17026E-02 -0.11784E-02 4416 0.327E-01 0.125E-01
DAV: 5 -0.630422863547E+03 -0.56909E-04 -0.27752E-03 4380 0.138E-01 0.106E-01
DAV: 6 -0.630422809277E+03 0.54270E-04 -0.10520E-03 4398 0.847E-02 0.488E-02
DAV: 7 -0.630422798413E+03 0.10864E-04 -0.99371E-05 4335 0.269E-02 0.249E-02
DAV: 8 -0.630422795872E+03 0.25409E-05 -0.22719E-05 3237 0.156E-02
58 F= -.63042280E+03 E0= -.63040429E+03 d E =-.413927E-01
trial-energy change: -0.041393 1 .order -0.041532 -0.056608 -0.026457
step: 0.8440(harm= 0.8222) dis= 0.05545 next Energy= -630.434949 (dE=-0.535E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630384674896E+03 0.38124E-01 -0.27259E+01 3792 0.124E+01 0.112E+00
DAV: 2 -0.630437942643E+03 -0.53268E-01 -0.60436E-01 4425 0.166E+00 0.580E-01
DAV: 3 -0.630434638369E+03 0.33043E-02 -0.10931E-02 4470 0.272E-01 0.369E-01
DAV: 4 -0.630433167002E+03 0.14714E-02 -0.10163E-02 4416 0.305E-01 0.116E-01
DAV: 5 -0.630433218265E+03 -0.51263E-04 -0.24264E-03 4380 0.129E-01 0.989E-02
DAV: 6 -0.630433168932E+03 0.49333E-04 -0.88618E-04 4398 0.776E-02 0.457E-02
DAV: 7 -0.630433158960E+03 0.99720E-05 -0.84084E-05 4272 0.246E-02
59 F= -.63043316E+03 E0= -.63041464E+03 d E =-.517558E-01
curvature: -4.91 expect dE=-0.612E+00 dE for cont linesearch -0.258E-03
trial: gam= 0.91886 g(F)= 0.125E+00 g(S)= 0.000E+00 ort =-0.903E-02 (trialstep = 0.519E+00)
search vector abs. value= 0.141E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630403470423E+03 0.29699E-01 -0.39865E+01 3792 0.150E+01 0.133E+00
DAV: 2 -0.630481338145E+03 -0.77868E-01 -0.87808E-01 4425 0.200E+00 0.695E-01
DAV: 3 -0.630476533649E+03 0.48045E-02 -0.14997E-02 4470 0.321E-01 0.443E-01
DAV: 4 -0.630474426054E+03 0.21076E-02 -0.15743E-02 4470 0.379E-01 0.141E-01
DAV: 5 -0.630474498160E+03 -0.72105E-04 -0.37636E-03 4362 0.159E-01 0.122E-01
DAV: 6 -0.630474418273E+03 0.79887E-04 -0.12727E-03 4371 0.921E-02 0.529E-02
DAV: 7 -0.630474406593E+03 0.11680E-04 -0.13194E-04 4371 0.289E-02 0.256E-02
DAV: 8 -0.630474407439E+03 -0.84608E-06 -0.29441E-05 3444 0.158E-02
60 F= -.63047441E+03 E0= -.63045588E+03 d E =-.412485E-01
trial-energy change: -0.041248 1 .order -0.041307 -0.060490 -0.022124
step: 0.8185(harm= 0.8185) dis= 0.05117 next Energy= -630.480845 (dE=-0.477E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630456996883E+03 0.17410E-01 -0.13261E+01 3792 0.866E+00 0.762E-01
DAV: 2 -0.630482682976E+03 -0.25686E-01 -0.28923E-01 4407 0.115E+00 0.399E-01
DAV: 3 -0.630481103937E+03 0.15790E-02 -0.49100E-03 4479 0.183E-01 0.254E-01
DAV: 4 -0.630480410611E+03 0.69333E-03 -0.52048E-03 4479 0.219E-01 0.803E-02
DAV: 5 -0.630480436705E+03 -0.26094E-04 -0.12663E-03 4353 0.917E-02 0.706E-02
DAV: 6 -0.630480408564E+03 0.28142E-04 -0.41105E-04 4371 0.523E-02 0.310E-02
DAV: 7 -0.630480404069E+03 0.44945E-05 -0.42160E-05 3300 0.166E-02
61 F= -.63048040E+03 E0= -.63046188E+03 d E =-.472451E-01
curvature: -4.97 expect dE=-0.490E+00 dE for cont linesearch -0.388E-04
trial: gam= 0.63103 g(F)= 0.986E-01 g(S)= 0.000E+00 ort =-0.332E-02 (trialstep = 0.579E+00)
search vector abs. value= 0.658E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630476149802E+03 0.42588E-02 -0.23113E+01 3792 0.114E+01 0.107E+00
DAV: 2 -0.630522241520E+03 -0.46092E-01 -0.52242E-01 4434 0.154E+00 0.546E-01
DAV: 3 -0.630518927383E+03 0.33141E-02 -0.93574E-03 4497 0.264E-01 0.343E-01
DAV: 4 -0.630517652801E+03 0.12746E-02 -0.10208E-02 4434 0.292E-01 0.113E-01
DAV: 5 -0.630517649505E+03 0.32955E-05 -0.20867E-03 4371 0.124E-01 0.930E-02
DAV: 6 -0.630517630736E+03 0.18770E-04 -0.93340E-04 4389 0.807E-02 0.399E-02
DAV: 7 -0.630517622273E+03 0.84621E-05 -0.10048E-04 4416 0.264E-02 0.232E-02
DAV: 8 -0.630517621414E+03 0.85939E-06 -0.22658E-05 3075 0.130E-02
62 F= -.63051762E+03 E0= -.63049909E+03 d E =-.372173E-01
trial-energy change: -0.037217 1 .order -0.037112 -0.055857 -0.018367
step: 0.8558(harm= 0.8627) dis= 0.03007 next Energy= -630.522023 (dE=-0.416E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630512477279E+03 0.51450E-02 -0.52847E+00 3792 0.545E+00 0.512E-01
DAV: 2 -0.630522946481E+03 -0.10469E-01 -0.11878E-01 4434 0.736E-01 0.259E-01
DAV: 3 -0.630522199151E+03 0.74733E-03 -0.21392E-03 4479 0.125E-01 0.163E-01
DAV: 4 -0.630521907512E+03 0.29164E-03 -0.22912E-03 4434 0.139E-01 0.533E-02
DAV: 5 -0.630521908478E+03 -0.96650E-06 -0.47770E-04 4380 0.589E-02 0.446E-02
DAV: 6 -0.630521903178E+03 0.53002E-05 -0.20926E-04 4389 0.384E-02 0.192E-02
DAV: 7 -0.630521900978E+03 0.22007E-05 -0.21472E-05 2697 0.126E-02
63 F= -.63052190E+03 E0= -.63050336E+03 d E =-.414969E-01
curvature: -2.94 expect dE=-0.248E+00 dE for cont linesearch -0.900E-05
trial: gam= 0.84811 g(F)= 0.845E-01 g(S)= 0.000E+00 ort =-0.142E-02 (trialstep = 0.634E+00)
search vector abs. value= 0.555E+00
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630516274202E+03 0.56290E-02 -0.23004E+01 3792 0.114E+01 0.102E+00
DAV: 2 -0.630562056571E+03 -0.45782E-01 -0.51722E-01 4416 0.153E+00 0.534E-01
DAV: 3 -0.630558960560E+03 0.30960E-02 -0.91912E-03 4488 0.258E-01 0.338E-01
DAV: 4 -0.630557590027E+03 0.13705E-02 -0.96011E-03 4434 0.293E-01 0.107E-01
DAV: 5 -0.630557637947E+03 -0.47920E-04 -0.22762E-03 4380 0.124E-01 0.933E-02
DAV: 6 -0.630557594539E+03 0.43408E-04 -0.78817E-04 4344 0.727E-02 0.427E-02
DAV: 7 -0.630557586828E+03 0.77113E-05 -0.75818E-05 4290 0.222E-02
64 F= -.63055759E+03 E0= -.63053904E+03 d E =-.356859E-01
trial-energy change: -0.035686 1 .order -0.035510 -0.052854 -0.018167
step: 0.9521(harm= 0.9666) dis= 0.03365 next Energy= -630.562159 (dE=-0.403E-01)
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bond charge predicted
N E dE d eps ncg rms rms(c)