Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 H
POSCAR found : 4 types and 234 ions
NWRITE = 1
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 CUDA streams...
creating 32 CUFFT plans with grid size 72 x 72 x 72...
creating 32 CUFFT plans with grid size 72 x 72 x 72...
creating 32 CUFFT plans with grid size 72 x 72 x 72...
creating 32 CUFFT plans with grid size 72 x 72 x 72...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.630225671477E+04 0.63023E+04 -0.49919E+05 1400 0.122E+03
DAV: 2 -0.107170832566E+04 -0.73740E+04 -0.71582E+04 1688 0.299E+02
DAV: 3 -0.174348813859E+04 -0.67178E+03 -0.66302E+03 1616 0.953E+01
DAV: 4 -0.176399895444E+04 -0.20511E+02 -0.20391E+02 1752 0.161E+01
DAV: 5 -0.176443429407E+04 -0.43534E+00 -0.43425E+00 1616 0.238E+00 0.864E+01
DAV: 6 -0.157142036553E+04 0.19301E+03 -0.10326E+03 1536 0.327E+01 0.434E+01
DAV: 7 -0.156696659176E+04 0.44538E+01 -0.61343E+01 1600 0.105E+01 0.192E+01
DAV: 8 -0.156616638390E+04 0.80021E+00 -0.67742E+00 1768 0.354E+00 0.927E+00
DAV: 9 -0.156619635281E+04 -0.29969E-01 -0.25304E+00 1872 0.248E+00 0.219E+00
DAV: 10 -0.156617563625E+04 0.20717E-01 -0.43311E-01 1880 0.120E+00 0.133E+00
DAV: 11 -0.156616667679E+04 0.89595E-02 -0.21582E-01 1848 0.684E-01 0.974E-01
DAV: 12 -0.156617163503E+04 -0.49582E-02 -0.12457E-01 1848 0.384E-01 0.732E-01
DAV: 13 -0.156617100265E+04 0.63238E-03 -0.51590E-02 1736 0.303E-01 0.440E-01
DAV: 14 -0.156617346749E+04 -0.24648E-02 -0.37280E-02 1944 0.207E-01 0.434E-01
DAV: 15 -0.156617181293E+04 0.16546E-02 -0.14788E-02 2048 0.149E-01 0.158E-01
DAV: 16 -0.156617196585E+04 -0.15292E-03 -0.33386E-03 1632 0.793E-02 0.105E-01
DAV: 17 -0.156617203276E+04 -0.66916E-04 -0.24465E-03 2184 0.559E-02 0.116E-01
DAV: 18 -0.156617189706E+04 0.13571E-03 -0.90015E-04 2136 0.370E-02 0.325E-02
DAV: 19 -0.156617190077E+04 -0.37096E-05 -0.16128E-04 1632 0.191E-02 0.198E-02
DAV: 20 -0.156617189830E+04 0.24644E-05 -0.52875E-05 1096 0.128E-02
1 F= -.15661719E+04 E0= -.15662118E+04 d E =-.156617E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.173E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.173E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.146908291085E+04 0.97089E+02 -0.40468E+04 1392 0.285E+02 0.717E+01
DAV: 2 -0.171507349645E+04 -0.24599E+03 -0.25659E+03 1560 0.637E+01 0.431E+01
DAV: 3 -0.169177958434E+04 0.23294E+02 -0.66386E+01 1624 0.116E+01 0.237E+01
DAV: 4 -0.168471827395E+04 0.70613E+01 -0.36145E+01 1592 0.796E+00 0.876E+00
DAV: 5 -0.168434557483E+04 0.37270E+00 -0.33860E+00 1608 0.302E+00 0.711E+00
DAV: 6 -0.168396195284E+04 0.38362E+00 -0.32253E+00 1592 0.254E+00 0.201E+00
DAV: 7 -0.168393474278E+04 0.27210E-01 -0.54831E-01 1648 0.114E+00 0.161E+00
DAV: 8 -0.168391904921E+04 0.15694E-01 -0.28833E-01 1592 0.658E-01 0.913E-01
DAV: 9 -0.168391203309E+04 0.70161E-02 -0.95734E-02 1728 0.354E-01 0.475E-01
DAV: 10 -0.168390931421E+04 0.27189E-02 -0.23984E-02 1616 0.203E-01 0.275E-01
DAV: 11 -0.168390833534E+04 0.97887E-03 -0.68955E-03 1880 0.153E-01 0.203E-01
DAV: 12 -0.168390762886E+04 0.70647E-03 -0.36386E-03 1712 0.107E-01 0.102E-01
DAV: 13 -0.168390744160E+04 0.18726E-03 -0.92156E-04 1616 0.596E-02 0.507E-02
DAV: 14 -0.168390734067E+04 0.10093E-03 -0.25891E-04 1760 0.469E-02 0.278E-02
DAV: 15 -0.168390731767E+04 0.23004E-04 -0.20089E-04 1976 0.338E-02 0.167E-02
DAV: 16 -0.168390731434E+04 0.33271E-05 -0.82634E-05 1584 0.173E-02
2 F= -.16839073E+04 E0= -.16839311E+04 d E =-.117735E+03
trial-energy change: -117.735416 1 .order -118.390615 -173.326529 -63.454700
step: 1.6129(harm= 1.5775) dis= 0.49443 next Energy= -1703.202288 (dE=-0.137E+03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.165258457130E+04 0.31323E+02 -0.16279E+04 1392 0.182E+02 0.366E+01
DAV: 2 -0.171030951635E+04 -0.57725E+02 -0.60757E+02 1616 0.309E+01 0.193E+01
DAV: 3 -0.170467153326E+04 0.56380E+01 -0.14747E+01 1616 0.552E+00 0.104E+01
DAV: 4 -0.170270233421E+04 0.19692E+01 -0.74281E+00 1600 0.404E+00 0.336E+00
DAV: 5 -0.170258642524E+04 0.11591E+00 -0.11820E+00 1632 0.175E+00 0.217E+00
DAV: 6 -0.170257102775E+04 0.15397E-01 -0.81749E-01 1600 0.101E+00 0.130E+00
DAV: 7 -0.170254502878E+04 0.25999E-01 -0.27408E-01 1936 0.628E-01 0.814E-01
DAV: 8 -0.170253707834E+04 0.79504E-02 -0.35624E-02 1600 0.298E-01 0.414E-01
DAV: 9 -0.170253501804E+04 0.20603E-02 -0.11143E-02 1680 0.201E-01 0.255E-01
DAV: 10 -0.170253394618E+04 0.10719E-02 -0.72976E-03 1872 0.140E-01 0.171E-01
DAV: 11 -0.170253340860E+04 0.53758E-03 -0.32938E-03 1688 0.101E-01 0.103E-01
DAV: 12 -0.170253325053E+04 0.15807E-03 -0.13830E-03 1624 0.597E-02 0.601E-02
DAV: 13 -0.170253314698E+04 0.10355E-03 -0.26192E-04 1688 0.403E-02 0.363E-02
DAV: 14 -0.170253309252E+04 0.54459E-04 -0.18912E-04 1728 0.388E-02 0.181E-02
DAV: 15 -0.170253310101E+04 -0.84893E-05 -0.16591E-04 1600 0.184E-02 0.191E-02
DAV: 16 -0.170253309671E+04 0.43065E-05 -0.27817E-05 936 0.590E-03
3 F= -.17025331E+04 E0= -.17025566E+04 d E =-.136361E+03
curvature: -0.79 expect dE=-0.948E+02 dE for cont linesearch -0.268E-01
trial: gam= 0.71011 g(F)= 0.121E+03 g(S)= 0.000E+00 ort =-0.243E+01 (trialstep = 0.951E+00)
search vector abs. value= 0.205E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.152953915036E+04 0.17299E+03 -0.37542E+04 1392 0.275E+02 0.944E+01
DAV: 2 -0.175074769431E+04 -0.22121E+03 -0.23821E+03 1608 0.616E+01 0.416E+01
DAV: 3 -0.172492882283E+04 0.25819E+02 -0.69920E+01 1624 0.129E+01 0.223E+01
DAV: 4 -0.171640161841E+04 0.85272E+01 -0.29623E+01 1600 0.927E+00 0.954E+00
DAV: 5 -0.171606657390E+04 0.33504E+00 -0.63880E+00 1624 0.444E+00 0.741E+00
DAV: 6 -0.171549160250E+04 0.57497E+00 -0.14682E+00 1592 0.220E+00 0.310E+00
DAV: 7 -0.171527558788E+04 0.21601E+00 -0.28994E-01 1784 0.181E+00 0.108E+00
DAV: 8 -0.171522204050E+04 0.53547E-01 -0.32678E-01 1608 0.146E+00 0.899E-01
DAV: 9 -0.171521324383E+04 0.87967E-02 -0.13114E-01 1592 0.629E-01 0.878E-01
DAV: 10 -0.171520798314E+04 0.52607E-02 -0.11503E-02 1592 0.175E-01 0.635E-01
DAV: 11 -0.171520006357E+04 0.79196E-02 -0.42044E-02 1624 0.375E-01 0.418E-01
DAV: 12 -0.171519952182E+04 0.54175E-03 -0.10942E-02 1616 0.185E-01 0.278E-01
DAV: 13 -0.171519911411E+04 0.40771E-03 -0.41657E-03 1576 0.897E-02 0.123E-01
DAV: 14 -0.171519900074E+04 0.11338E-03 -0.46878E-04 1680 0.437E-02 0.822E-02
DAV: 15 -0.171519899571E+04 0.50255E-05 -0.37460E-04 1576 0.293E-02 0.220E-02
DAV: 16 -0.171519899148E+04 0.42341E-05 -0.68058E-05 1528 0.210E-02
4 F= -.17151990E+04 E0= -.17152034E+04 d E =-.126659E+02
trial-energy change: -12.665895 1 .order -11.136380 -113.096177 90.823417
step: 0.5379(harm= 0.5274) dis= 0.20340 next Energy= -1734.797411 (dE=-0.323E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.171502321224E+04 0.17578E+00 -0.73774E+03 1392 0.122E+02 0.281E+01
DAV: 2 -0.173836659159E+04 -0.23343E+02 -0.30382E+02 1608 0.217E+01 0.144E+01
DAV: 3 -0.173547825360E+04 0.28883E+01 -0.79044E+00 1624 0.450E+00 0.856E+00
DAV: 4 -0.173404172813E+04 0.14365E+01 -0.65824E+00 1592 0.455E+00 0.298E+00
DAV: 5 -0.173402987752E+04 0.11851E-01 -0.17250E+00 1616 0.217E+00 0.272E+00
DAV: 6 -0.173399835131E+04 0.31526E-01 -0.25733E-01 1592 0.830E-01 0.168E+00
DAV: 7 -0.173395730498E+04 0.41046E-01 -0.71033E-02 1632 0.622E-01 0.726E-01
DAV: 8 -0.173394530468E+04 0.12000E-01 -0.22569E-02 1848 0.495E-01 0.333E-01
DAV: 9 -0.173394091064E+04 0.43940E-02 -0.13953E-02 1672 0.327E-01 0.169E-01
DAV: 10 -0.173393986594E+04 0.10447E-02 -0.59889E-03 1616 0.165E-01 0.115E-01
DAV: 11 -0.173393903228E+04 0.83366E-03 -0.88946E-04 1792 0.130E-01 0.348E-02
DAV: 12 -0.173393892969E+04 0.10258E-03 -0.11124E-03 1768 0.967E-02 0.421E-02
DAV: 13 -0.173393902207E+04 -0.92376E-04 -0.10305E-03 1544 0.436E-02 0.517E-02
DAV: 14 -0.173393900888E+04 0.13188E-04 -0.27636E-05 1120 0.887E-03 0.374E-02
DAV: 15 -0.173393899884E+04 0.10042E-04 -0.37864E-05 1264 0.881E-03 0.235E-02
DAV: 16 -0.173393899759E+04 0.12493E-05 -0.45048E-06 864 0.298E-03
5 F= -.17339390E+04 E0= -.17339437E+04 d E =-.314059E+02
curvature: -0.45 expect dE=-0.262E+02 dE for cont linesearch -0.288E-02
trial: gam= 0.44211 g(F)= 0.579E+02 g(S)= 0.000E+00 ort = 0.114E+01 (trialstep = 0.868E+00)
search vector abs. value= 0.989E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.170998348387E+04 0.23956E+02 -0.11023E+04 1392 0.149E+02 0.467E+01
DAV: 2 -0.174567661858E+04 -0.35693E+02 -0.41336E+02 1624 0.264E+01 0.177E+01
DAV: 3 -0.174038115396E+04 0.52955E+01 -0.11871E+01 1616 0.572E+00 0.102E+01
DAV: 4 -0.173847032964E+04 0.19108E+01 -0.72001E+00 1600 0.488E+00 0.360E+00
DAV: 5 -0.173845238855E+04 0.17941E-01 -0.26008E+00 1712 0.245E+00 0.317E+00
DAV: 6 -0.173841357754E+04 0.38811E-01 -0.78935E-01 1656 0.101E+00 0.217E+00
DAV: 7 -0.173839255094E+04 0.21027E-01 -0.33671E-01 1792 0.710E-01 0.188E+00
DAV: 8 -0.173836236016E+04 0.30191E-01 -0.30935E-01 1760 0.523E-01 0.834E-01
DAV: 9 -0.173835523800E+04 0.71222E-02 -0.46125E-02 1680 0.387E-01 0.511E-01
DAV: 10 -0.173835308365E+04 0.21544E-02 -0.40238E-02 1744 0.230E-01 0.362E-01
DAV: 11 -0.173835047164E+04 0.26120E-02 -0.75658E-03 1672 0.167E-01 0.182E-01
DAV: 12 -0.173834987330E+04 0.59834E-03 -0.67347E-03 1704 0.114E-01 0.139E-01
DAV: 13 -0.173834918090E+04 0.69240E-03 -0.18107E-03 1920 0.101E-01 0.798E-02
DAV: 14 -0.173834882315E+04 0.35775E-03 -0.92361E-04 1856 0.944E-02 0.409E-02
DAV: 15 -0.173834878756E+04 0.35593E-04 -0.79291E-04 1624 0.535E-02 0.436E-02
DAV: 16 -0.173834875527E+04 0.32291E-04 -0.10028E-04 1600 0.185E-02 0.343E-02
DAV: 17 -0.173834871257E+04 0.42692E-04 -0.16198E-05 1104 0.195E-02 0.189E-02
DAV: 18 -0.173834868420E+04 0.28372E-04 -0.85951E-05 1664 0.304E-02 0.137E-02
DAV: 19 -0.173834868541E+04 -0.12042E-05 -0.55619E-05 1448 0.113E-02
6 F= -.17383487E+04 E0= -.17384014E+04 d E =-.440969E+01
trial-energy change: -4.409688 1 .order 2.613657 -50.683947 55.911261
step: 0.4969(harm= 0.4129) dis= 0.16152 next Energy= -1749.757046 (dE=-0.158E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.174586772337E+04 -0.75190E+01 -0.20574E+03 1392 0.649E+01 0.157E+01
DAV: 2 -0.175062862369E+04 -0.47609E+01 -0.66156E+01 1616 0.105E+01 0.763E+00
DAV: 3 -0.174980082743E+04 0.82780E+00 -0.19781E+00 1624 0.244E+00 0.488E+00
DAV: 4 -0.174949536683E+04 0.30546E+00 -0.17988E+00 1600 0.225E+00 0.201E+00
DAV: 5 -0.174947915050E+04 0.16216E-01 -0.66493E-01 1680 0.116E+00 0.140E+00
DAV: 6 -0.174947415919E+04 0.49913E-02 -0.18814E-01 1616 0.620E-01 0.939E-01
DAV: 7 -0.174947147919E+04 0.26800E-02 -0.12374E-01 1784 0.357E-01 0.617E-01
DAV: 8 -0.174946736493E+04 0.41143E-02 -0.24924E-02 1704 0.191E-01 0.350E-01
DAV: 9 -0.174946656116E+04 0.80377E-03 -0.87118E-03 1616 0.142E-01 0.181E-01
DAV: 10 -0.174946600589E+04 0.55527E-03 -0.40886E-03 1720 0.966E-02 0.890E-02
DAV: 11 -0.174946588432E+04 0.12157E-03 -0.10927E-03 1632 0.581E-02 0.530E-02
DAV: 12 -0.174946584029E+04 0.44029E-04 -0.30575E-04 1632 0.327E-02 0.373E-02
DAV: 13 -0.174946580836E+04 0.31931E-04 -0.89202E-05 1520 0.245E-02 0.211E-02
DAV: 14 -0.174946579229E+04 0.16064E-04 -0.60592E-05 1488 0.209E-02 0.111E-02
DAV: 15 -0.174946579013E+04 0.21663E-05 -0.35225E-05 1240 0.114E-02
7 F= -.17494658E+04 E0= -.17495139E+04 d E =-.155268E+02
curvature: -0.34 expect dE=-0.116E+02 dE for cont linesearch -0.355E-03
trial: gam= 0.43991 g(F)= 0.343E+02 g(S)= 0.000E+00 ort = 0.322E+00 (trialstep = 0.794E+00)
search vector abs. value= 0.537E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.174375431295E+04 0.57115E+01 -0.52910E+03 1392 0.104E+02 0.320E+01
DAV: 2 -0.175810194138E+04 -0.14348E+02 -0.17448E+02 1624 0.169E+01 0.117E+01
DAV: 3 -0.175598402476E+04 0.21179E+01 -0.48887E+00 1632 0.362E+00 0.744E+00
DAV: 4 -0.175524597862E+04 0.73805E+00 -0.34028E+00 1600 0.320E+00 0.254E+00
DAV: 5 -0.175521711052E+04 0.28868E-01 -0.67805E-01 1704 0.143E+00 0.171E+00
DAV: 6 -0.175520399522E+04 0.13115E-01 -0.23805E-01 1608 0.734E-01 0.923E-01
DAV: 7 -0.175519952383E+04 0.44714E-02 -0.13223E-01 1976 0.448E-01 0.652E-01
DAV: 8 -0.175519175426E+04 0.77696E-02 -0.13215E-02 1664 0.270E-01 0.445E-01
DAV: 9 -0.175518736894E+04 0.43853E-02 -0.19814E-02 1816 0.274E-01 0.249E-01
DAV: 10 -0.175518601471E+04 0.13542E-02 -0.11458E-02 1752 0.159E-01 0.146E-01
DAV: 11 -0.175518547896E+04 0.53575E-03 -0.19251E-03 1640 0.942E-02 0.826E-02
DAV: 12 -0.175518516887E+04 0.31008E-03 -0.71896E-04 1864 0.851E-02 0.700E-02
DAV: 13 -0.175518503292E+04 0.13595E-03 -0.44724E-04 1760 0.582E-02 0.385E-02
DAV: 14 -0.175518504081E+04 -0.78869E-05 -0.33144E-04 1616 0.310E-02 0.384E-02
DAV: 15 -0.175518502366E+04 0.17152E-04 -0.34557E-05 1304 0.130E-02 0.198E-02
DAV: 16 -0.175518502331E+04 0.35002E-06 -0.32053E-05 1352 0.815E-03
8 F= -.17551850E+04 E0= -.17551929E+04 d E =-.571923E+01
trial-energy change: -5.719233 1 .order -2.323394 -27.315096 22.668309
step: 0.5085(harm= 0.4340) dis= 0.11697 next Energy= -1759.103264 (dE=-0.964E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.175788872377E+04 -0.27037E+01 -0.70059E+02 1392 0.379E+01 0.966E+00
DAV: 2 -0.175932067339E+04 -0.14319E+01 -0.19467E+01 1624 0.562E+00 0.400E+00
DAV: 3 -0.175906590698E+04 0.25477E+00 -0.60552E-01 1624 0.122E+00 0.267E+00
DAV: 4 -0.175898382052E+04 0.82086E-01 -0.46483E-01 1608 0.101E+00 0.113E+00
DAV: 5 -0.175897192876E+04 0.11892E-01 -0.90736E-02 1656 0.530E-01 0.587E-01
DAV: 6 -0.175897424748E+04 -0.23187E-02 -0.82328E-02 1624 0.337E-01 0.536E-01
DAV: 7 -0.175897079365E+04 0.34538E-02 -0.41667E-02 1976 0.207E-01 0.259E-01
DAV: 8 -0.175897013779E+04 0.65586E-03 -0.42600E-03 1624 0.848E-02 0.127E-01
DAV: 9 -0.175896980042E+04 0.33737E-03 -0.87054E-04 1632 0.684E-02 0.468E-02
DAV: 10 -0.175896969816E+04 0.10226E-03 -0.68399E-04 1880 0.582E-02 0.324E-02
DAV: 11 -0.175896968188E+04 0.16274E-04 -0.27906E-04 1616 0.291E-02 0.315E-02
DAV: 12 -0.175896966084E+04 0.21042E-04 -0.24107E-05 1152 0.122E-02 0.192E-02
DAV: 13 -0.175896964061E+04 0.20235E-04 -0.90682E-05 1496 0.247E-02 0.156E-02
DAV: 14 -0.175896963986E+04 0.74218E-06 -0.40751E-05 1384 0.100E-02
9 F= -.17589696E+04 E0= -.17589781E+04 d E =-.950385E+01
curvature: -0.32 expect dE=-0.686E+01 dE for cont linesearch -0.522E-03
trial: gam= 0.49172 g(F)= 0.212E+02 g(S)= 0.000E+00 ort = 0.294E+00 (trialstep = 0.737E+00)
search vector abs. value= 0.344E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.175920859917E+04 -0.23896E+00 -0.27296E+03 1392 0.754E+01 0.188E+01
DAV: 2 -0.176473339257E+04 -0.55248E+01 -0.72148E+01 1632 0.111E+01 0.736E+00
DAV: 3 -0.176383609740E+04 0.89730E+00 -0.23577E+00 1640 0.248E+00 0.492E+00
DAV: 4 -0.176346981774E+04 0.36628E+00 -0.17880E+00 1704 0.213E+00 0.215E+00
DAV: 5 -0.176341047614E+04 0.59342E-01 -0.51682E-01 1736 0.126E+00 0.125E+00
DAV: 6 -0.176339606998E+04 0.14406E-01 -0.20086E-01 1616 0.754E-01 0.891E-01
DAV: 7 -0.176338979645E+04 0.62735E-02 -0.88573E-02 1752 0.406E-01 0.638E-01
DAV: 8 -0.176338349199E+04 0.63045E-02 -0.31314E-02 1776 0.286E-01 0.376E-01
DAV: 9 -0.176337931428E+04 0.41777E-02 -0.13202E-02 1688 0.231E-01 0.189E-01
DAV: 10 -0.176337825245E+04 0.10618E-02 -0.69653E-03 1752 0.151E-01 0.136E-01
DAV: 11 -0.176337780014E+04 0.45231E-03 -0.22803E-03 1664 0.878E-02 0.980E-02
DAV: 12 -0.176337752219E+04 0.27795E-03 -0.55366E-04 1640 0.518E-02 0.595E-02
DAV: 13 -0.176337726942E+04 0.25278E-03 -0.38418E-04 2128 0.677E-02 0.407E-02
DAV: 14 -0.176337717827E+04 0.91142E-04 -0.44532E-04 1656 0.433E-02 0.265E-02
DAV: 15 -0.176337713101E+04 0.47266E-04 -0.12163E-04 1696 0.300E-02 0.197E-02
DAV: 16 -0.176337707718E+04 0.53824E-04 -0.27739E-05 1464 0.310E-02 0.137E-02
DAV: 17 -0.176337702450E+04 0.52688E-04 -0.51813E-05 1912 0.438E-02 0.989E-03
DAV: 18 -0.176337702631E+04 -0.18134E-05 -0.16396E-04 1624 0.250E-02 0.119E-02
DAV: 19 -0.176337702669E+04 -0.37740E-06 -0.29258E-05 1152 0.791E-03
10 F= -.17633770E+04 E0= -.17634595E+04 d E =-.440739E+01
trial-energy change: -4.407387 1 .order -4.757149 -15.698083 6.183784
step: 0.5138(harm= 0.5287) dis= 0.06444 next Energy= -1764.323112 (dE=-0.535E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.176398767547E+04 -0.61065E+00 -0.25087E+02 1392 0.228E+01 0.509E+00
DAV: 2 -0.176441488544E+04 -0.42721E+00 -0.59395E+00 1624 0.318E+00 0.208E+00
DAV: 3 -0.176434086128E+04 0.74024E-01 -0.28302E-01 1632 0.778E-01 0.134E+00
DAV: 4 -0.176432104721E+04 0.19814E-01 -0.21333E-01 1712 0.584E-01 0.925E-01
DAV: 5 -0.176430896772E+04 0.12079E-01 -0.13985E-01 1632 0.457E-01 0.362E-01
DAV: 6 -0.176430920989E+04 -0.24217E-03 -0.32121E-02 1632 0.229E-01 0.299E-01
DAV: 7 -0.176430851148E+04 0.69841E-03 -0.75969E-03 1632 0.133E-01 0.169E-01
DAV: 8 -0.176430834503E+04 0.16644E-03 -0.13224E-03 1640 0.615E-02 0.103E-01
DAV: 9 -0.176430816529E+04 0.17975E-03 -0.38066E-04 1656 0.473E-02 0.531E-02
DAV: 10 -0.176430808171E+04 0.83574E-04 -0.32972E-04 1888 0.420E-02 0.295E-02
DAV: 11 -0.176430805618E+04 0.25530E-04 -0.18064E-04 1608 0.248E-02 0.268E-02
DAV: 12 -0.176430803591E+04 0.20275E-04 -0.24305E-05 1152 0.120E-02 0.191E-02
DAV: 13 -0.176430799029E+04 0.45620E-04 -0.40892E-05 1496 0.287E-02 0.110E-02
DAV: 14 -0.176430797101E+04 0.19272E-04 -0.59864E-05 1608 0.233E-02 0.133E-02
DAV: 15 -0.176430796624E+04 0.47707E-05 -0.52378E-05 1480 0.151E-02
11 F= -.17643080E+04 E0= -.17643843E+04 d E =-.533833E+01
curvature: -0.43 expect dE=-0.605E+01 dE for cont linesearch -0.489E-04
trial: gam= 0.62521 g(F)= 0.142E+02 g(S)= 0.000E+00 ort = 0.629E-01 (trialstep = 0.692E+00)
search vector abs. value= 0.278E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.176475998425E+04 -0.45201E+00 -0.15044E+03 1400 0.559E+01 0.139E+01
DAV: 2 -0.176781542140E+04 -0.30554E+01 -0.38178E+01 1632 0.793E+00 0.582E+00
DAV: 3 -0.176741761648E+04 0.39780E+00 -0.14777E+00 1632 0.182E+00 0.415E+00
DAV: 4 -0.176728657940E+04 0.13104E+00 -0.12551E+00 1704 0.149E+00 0.236E+00
DAV: 5 -0.176723064593E+04 0.55933E-01 -0.85807E-01 1640 0.122E+00 0.121E+00
DAV: 6 -0.176721314457E+04 0.17501E-01 -0.27709E-01 1648 0.656E-01 0.885E-01
DAV: 7 -0.176720901161E+04 0.41330E-02 -0.75476E-02 1608 0.374E-01 0.536E-01
DAV: 8 -0.176720711131E+04 0.19003E-02 -0.16435E-02 1704 0.208E-01 0.322E-01
DAV: 9 -0.176720563117E+04 0.14801E-02 -0.64079E-03 1712 0.155E-01 0.173E-01
DAV: 10 -0.176720502593E+04 0.60524E-03 -0.20964E-03 1688 0.102E-01 0.886E-02
DAV: 11 -0.176720482089E+04 0.20504E-03 -0.70644E-04 1640 0.588E-02 0.585E-02
DAV: 12 -0.176720469492E+04 0.12597E-03 -0.20496E-04 1704 0.377E-02 0.325E-02
DAV: 13 -0.176720458555E+04 0.10938E-03 -0.10390E-04 1624 0.460E-02 0.172E-02
DAV: 14 -0.176720458325E+04 0.22914E-05 -0.15710E-04 1624 0.223E-02 0.137E-02
DAV: 15 -0.176720457853E+04 0.47251E-05 -0.18587E-05 1136 0.109E-02
12 F= -.17672046E+04 E0= -.17672452E+04 d E =-.289661E+01
trial-energy change: -2.896612 1 .order -3.346969 -9.884943 3.191005
step: 0.4941(harm= 0.5234) dis= 0.10123 next Energy= -1767.671867 (dE=-0.336E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.176748571291E+04 -0.28113E+00 -0.12333E+02 1392 0.160E+01 0.339E+00
DAV: 2 -0.176770073814E+04 -0.21503E+00 -0.28755E+00 1624 0.222E+00 0.148E+00
DAV: 3 -0.176767037345E+04 0.30365E-01 -0.14511E-01 1648 0.537E-01 0.940E-01
DAV: 4 -0.176766130157E+04 0.90719E-02 -0.11817E-01 1664 0.408E-01 0.613E-01
DAV: 5 -0.176765600773E+04 0.52938E-02 -0.45932E-02 1624 0.307E-01 0.213E-01
DAV: 6 -0.176765620136E+04 -0.19363E-03 -0.11792E-02 1624 0.156E-01 0.202E-01
DAV: 7 -0.176765594832E+04 0.25303E-03 -0.25350E-03 1624 0.766E-02 0.123E-01
DAV: 8 -0.176765583677E+04 0.11156E-03 -0.40608E-04 1632 0.351E-02 0.753E-02
DAV: 9 -0.176765573349E+04 0.10328E-03 -0.19540E-04 1640 0.372E-02 0.333E-02
DAV: 10 -0.176765569764E+04 0.35845E-04 -0.13785E-04 1728 0.305E-02 0.166E-02
DAV: 11 -0.176765568746E+04 0.10181E-04 -0.70862E-05 1616 0.177E-02 0.146E-02
DAV: 12 -0.176765568304E+04 0.44149E-05 -0.11696E-05 984 0.691E-03
13 F= -.17676557E+04 E0= -.17676998E+04 d E =-.334772E+01
curvature: -0.49 expect dE=-0.319E+01 dE for cont linesearch -0.163E-03
trial: gam= 0.43271 g(F)= 0.646E+01 g(S)= 0.000E+00 ort = 0.958E-01 (trialstep = 0.653E+00)
search vector abs. value= 0.117E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.176868840730E+04 -0.10327E+01 -0.49661E+02 1392 0.320E+01 0.685E+00
DAV: 2 -0.176967722859E+04 -0.98882E+00 -0.12335E+01 1632 0.463E+00 0.313E+00
DAV: 3 -0.176954774804E+04 0.12948E+00 -0.35948E-01 1632 0.102E+00 0.190E+00
DAV: 4 -0.176950356064E+04 0.44187E-01 -0.33868E-01 1616 0.959E-01 0.863E-01
DAV: 5 -0.176949893569E+04 0.46250E-02 -0.19841E-01 1680 0.519E-01 0.570E-01
DAV: 6 -0.176949524781E+04 0.36879E-02 -0.34035E-02 1632 0.297E-01 0.382E-01
DAV: 7 -0.176949423341E+04 0.10144E-02 -0.14986E-02 1648 0.181E-01 0.248E-01
DAV: 8 -0.176949334869E+04 0.88472E-03 -0.57199E-03 1680 0.109E-01 0.169E-01
DAV: 9 -0.176949254157E+04 0.80713E-03 -0.21446E-03 1768 0.984E-02 0.905E-02
DAV: 10 -0.176949209047E+04 0.45110E-03 -0.11469E-03 1840 0.974E-02 0.420E-02
DAV: 11 -0.176949201272E+04 0.77743E-04 -0.79475E-04 1624 0.576E-02 0.466E-02
DAV: 12 -0.176949195975E+04 0.52976E-04 -0.10837E-04 1624 0.237E-02 0.347E-02
DAV: 13 -0.176949190426E+04 0.55488E-04 -0.28085E-05 1312 0.258E-02 0.177E-02
DAV: 14 -0.176949187840E+04 0.25858E-04 -0.59506E-05 1552 0.285E-02 0.137E-02
DAV: 15 -0.176949188154E+04 -0.31394E-05 -0.87798E-05 1552 0.148E-02
14 F= -.17694919E+04 E0= -.17695428E+04 d E =-.183620E+01
trial-energy change: -1.836198 1 .order -1.772194 -4.241983 0.697595
step: 0.5663(harm= 0.5605) dis= 0.04315 next Energy= -1769.537879 (dE=-0.188E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.176952374793E+04 -0.31870E-01 -0.87061E+00 1392 0.424E+00 0.884E-01
DAV: 2 -0.176954083495E+04 -0.17087E-01 -0.21721E-01 1632 0.612E-01 0.422E-01
DAV: 3 -0.176953854640E+04 0.22886E-02 -0.68181E-03 1632 0.136E-01 0.259E-01
DAV: 4 -0.176953795367E+04 0.59273E-03 -0.82912E-03 1640 0.130E-01 0.157E-01
DAV: 5 -0.176953765766E+04 0.29601E-03 -0.46456E-03 1664 0.767E-02 0.764E-02
DAV: 6 -0.176953762110E+04 0.36556E-04 -0.76077E-04 1640 0.404E-02 0.544E-02
DAV: 7 -0.176953760132E+04 0.19780E-04 -0.28239E-04 1632 0.262E-02 0.330E-02
DAV: 8 -0.176953758945E+04 0.11876E-04 -0.52939E-05 1232 0.129E-02 0.212E-02
DAV: 9 -0.176953757641E+04 0.13042E-04 -0.20606E-05 1104 0.137E-02 0.934E-03
DAV: 10 -0.176953757214E+04 0.42614E-05 -0.24586E-05 1120 0.123E-02
15 F= -.17695376E+04 E0= -.17695875E+04 d E =-.188189E+01
curvature: -0.50 expect dE=-0.172E+01 dE for cont linesearch -0.840E-11
trial: gam= 0.52725 g(F)= 0.342E+01 g(S)= 0.000E+00 ort =-0.140E-04 (trialstep = 0.635E+00)
search vector abs. value= 0.668E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.176989096602E+04 -0.35339E+00 -0.40171E+02 1392 0.288E+01 0.623E+00
DAV: 2 -0.177065907500E+04 -0.76811E+00 -0.97304E+00 1632 0.412E+00 0.245E+00
DAV: 3 -0.177054679158E+04 0.11228E+00 -0.28137E-01 1632 0.904E-01 0.147E+00
DAV: 4 -0.177050526521E+04 0.41526E-01 -0.22395E-01 1616 0.812E-01 0.710E-01
DAV: 5 -0.177050035388E+04 0.49113E-02 -0.10773E-01 1640 0.461E-01 0.457E-01
DAV: 6 -0.177049851229E+04 0.18416E-02 -0.20701E-02 1616 0.233E-01 0.334E-01
DAV: 7 -0.177049753680E+04 0.97549E-03 -0.59187E-03 1632 0.130E-01 0.186E-01
DAV: 8 -0.177049685531E+04 0.68150E-03 -0.11043E-03 1792 0.920E-02 0.112E-01
DAV: 9 -0.177049637965E+04 0.47565E-03 -0.12795E-03 1976 0.967E-02 0.631E-02
DAV: 10 -0.177049622339E+04 0.15626E-03 -0.10317E-03 1656 0.632E-02 0.448E-02
DAV: 11 -0.177049616886E+04 0.54532E-04 -0.20929E-04 1632 0.286E-02 0.397E-02
DAV: 12 -0.177049611616E+04 0.52701E-04 -0.27490E-05 1088 0.198E-02 0.250E-02
DAV: 13 -0.177049606236E+04 0.53797E-04 -0.13086E-04 1720 0.387E-02 0.196E-02
DAV: 14 -0.177049606245E+04 -0.89305E-07 -0.93458E-05 1528 0.171E-02
16 F= -.17704961E+04 E0= -.17705423E+04 d E =-.958490E+00
trial-energy change: -0.958490 1 .order -0.919304 -2.171959 0.333351
step: 0.5573(harm= 0.5509) dis= 0.05447 next Energy= -1770.516481 (dE=-0.979E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177050702728E+04 -0.10965E-01 -0.60829E+00 1392 0.354E+00 0.758E-01
DAV: 2 -0.177051859899E+04 -0.11572E-01 -0.14945E-01 1632 0.507E-01 0.306E-01
DAV: 3 -0.177051688914E+04 0.17098E-02 -0.43323E-03 1632 0.111E-01 0.186E-01
DAV: 4 -0.177051628417E+04 0.60497E-03 -0.37128E-03 1616 0.972E-02 0.912E-02
DAV: 5 -0.177051620034E+04 0.83826E-04 -0.16299E-03 1632 0.549E-02 0.549E-02
DAV: 6 -0.177051618145E+04 0.18893E-04 -0.30434E-04 1616 0.284E-02 0.393E-02
DAV: 7 -0.177051617318E+04 0.82686E-05 -0.84616E-05 1624 0.143E-02
17 F= -.17705162E+04 E0= -.17705624E+04 d E =-.978601E+00
curvature: -0.54 expect dE=-0.126E+01 dE for cont linesearch -0.845E-06
trial: gam= 0.67089 g(F)= 0.236E+01 g(S)= 0.000E+00 ort = 0.325E-02 (trialstep = 0.620E+00)
search vector abs. value= 0.537E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177075814596E+04 -0.24196E+00 -0.34369E+02 1392 0.265E+01 0.492E+00
DAV: 2 -0.177141443254E+04 -0.65629E+00 -0.78064E+00 1632 0.363E+00 0.205E+00
DAV: 3 -0.177134123736E+04 0.73195E-01 -0.17399E-01 1632 0.669E-01 0.124E+00
DAV: 4 -0.177131210189E+04 0.29135E-01 -0.13039E-01 1608 0.607E-01 0.469E-01
DAV: 5 -0.177131238549E+04 -0.28360E-03 -0.59050E-02 1640 0.309E-01 0.331E-01
DAV: 6 -0.177131177495E+04 0.61054E-03 -0.90877E-03 1616 0.141E-01 0.222E-01
DAV: 7 -0.177131166956E+04 0.10539E-03 -0.37051E-03 1616 0.824E-02 0.130E-01
DAV: 8 -0.177131153373E+04 0.13583E-03 -0.11227E-03 1648 0.470E-02 0.793E-02
DAV: 9 -0.177131143953E+04 0.94202E-04 -0.51937E-04 1664 0.418E-02 0.395E-02
DAV: 10 -0.177131140747E+04 0.32059E-04 -0.21731E-04 1648 0.293E-02 0.200E-02
DAV: 11 -0.177131139785E+04 0.96208E-05 -0.62685E-05 1544 0.149E-02
18 F= -.17713114E+04 E0= -.17713616E+04 d E =-.795225E+00
trial-energy change: -0.795225 1 .order -0.798915 -1.463038 -0.134793
step: 0.6839(harm= 0.6827) dis= 0.04009 next Energy= -1771.318361 (dE=-0.802E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177131251761E+04 -0.11101E-02 -0.36739E+00 1408 0.274E+00 0.495E-01
DAV: 2 -0.177131940970E+04 -0.68921E-02 -0.83238E-02 1616 0.375E-01 0.210E-01
DAV: 3 -0.177131861498E+04 0.79472E-03 -0.18864E-03 1632 0.704E-02 0.125E-01
DAV: 4 -0.177131828600E+04 0.32898E-03 -0.15639E-03 1616 0.688E-02 0.494E-02
DAV: 5 -0.177131828699E+04 -0.98602E-06 -0.72613E-04 1632 0.351E-02 0.367E-02
DAV: 6 -0.177131827916E+04 0.78294E-05 -0.84885E-05 1608 0.143E-02
19 F= -.17713183E+04 E0= -.17713688E+04 d E =-.802106E+00
curvature: -0.78 expect dE=-0.154E+01 dE for cont linesearch -0.119E-05
trial: gam= 0.82775 g(F)= 0.198E+01 g(S)= 0.000E+00 ort =-0.287E-02 (trialstep = 0.601E+00)
search vector abs. value= 0.566E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177142343532E+04 -0.10515E+00 -0.31017E+02 1392 0.251E+01 0.444E+00
DAV: 2 -0.177202704709E+04 -0.60361E+00 -0.70619E+00 1624 0.347E+00 0.194E+00
DAV: 3 -0.177196791787E+04 0.59129E-01 -0.20862E-01 1632 0.693E-01 0.120E+00
DAV: 4 -0.177195168354E+04 0.16234E-01 -0.19991E-01 1704 0.543E-01 0.863E-01
DAV: 5 -0.177194271713E+04 0.89664E-02 -0.14890E-01 1688 0.409E-01 0.377E-01
DAV: 6 -0.177194211070E+04 0.60643E-03 -0.25206E-02 1616 0.196E-01 0.268E-01
DAV: 7 -0.177194171943E+04 0.39127E-03 -0.49063E-03 1616 0.105E-01 0.166E-01
DAV: 8 -0.177194157446E+04 0.14497E-03 -0.10526E-03 1632 0.561E-02 0.830E-02
DAV: 9 -0.177194147384E+04 0.10061E-03 -0.28243E-04 1840 0.399E-02 0.396E-02
DAV: 10 -0.177194143030E+04 0.43541E-04 -0.16612E-04 1648 0.289E-02 0.187E-02
DAV: 11 -0.177194141446E+04 0.15844E-04 -0.55209E-05 1432 0.171E-02 0.144E-02
DAV: 12 -0.177194140005E+04 0.14412E-04 -0.12039E-05 1048 0.132E-02 0.908E-03
DAV: 13 -0.177194138980E+04 0.10246E-04 -0.16301E-05 1112 0.155E-02 0.620E-03
DAV: 14 -0.177194138856E+04 0.12371E-05 -0.26312E-05 1176 0.113E-02
20 F= -.17719414E+04 E0= -.17720012E+04 d E =-.623109E+00
trial-energy change: -0.623109 1 .order -0.628494 -1.189045 -0.067944
step: 0.6381(harm= 0.6369) dis= 0.04514 next Energy= -1771.943511 (dE=-0.625E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177194156484E+04 -0.17504E-03 -0.12125E+00 1408 0.157E+00 0.273E-01
DAV: 2 -0.177194391391E+04 -0.23491E-02 -0.27657E-02 1632 0.217E-01 0.122E-01
DAV: 3 -0.177194369163E+04 0.22229E-03 -0.85982E-04 1632 0.440E-02 0.760E-02
DAV: 4 -0.177194363208E+04 0.59546E-04 -0.84292E-04 1704 0.350E-02 0.570E-02
DAV: 5 -0.177194358573E+04 0.46351E-04 -0.51303E-04 1664 0.275E-02 0.191E-02
DAV: 6 -0.177194358781E+04 -0.20807E-05 -0.87816E-05 1576 0.123E-02
21 F= -.17719436E+04 E0= -.17720042E+04 d E =-.625309E+00
curvature: -0.91 expect dE=-0.130E+01 dE for cont linesearch -0.169E-06
trial: gam= 0.70504 g(F)= 0.143E+01 g(S)= 0.000E+00 ort = 0.103E-02 (trialstep = 0.608E+00)
search vector abs. value= 0.425E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177192794864E+04 0.15637E-01 -0.22897E+02 1392 0.216E+01 0.396E+00
DAV: 2 -0.177236759239E+04 -0.43964E+00 -0.52799E+00 1624 0.303E+00 0.173E+00
DAV: 3 -0.177231801056E+04 0.49582E-01 -0.18666E-01 1632 0.631E-01 0.106E+00
DAV: 4 -0.177230236568E+04 0.15645E-01 -0.15677E-01 1760 0.551E-01 0.794E-01
DAV: 5 -0.177229408709E+04 0.82786E-02 -0.12739E-01 1656 0.394E-01 0.306E-01
DAV: 6 -0.177229367259E+04 0.41450E-03 -0.14875E-02 1632 0.181E-01 0.251E-01
DAV: 7 -0.177229309698E+04 0.57560E-03 -0.40486E-03 1624 0.103E-01 0.152E-01
DAV: 8 -0.177229271876E+04 0.37823E-03 -0.42238E-04 1632 0.601E-02 0.825E-02
DAV: 9 -0.177229236939E+04 0.34936E-03 -0.35276E-04 1920 0.762E-02 0.275E-02
DAV: 10 -0.177229226815E+04 0.10124E-03 -0.45571E-04 1832 0.602E-02 0.255E-02
DAV: 11 -0.177229224934E+04 0.18812E-04 -0.24258E-04 1624 0.305E-02 0.311E-02
DAV: 12 -0.177229223870E+04 0.10635E-04 -0.28639E-05 1168 0.899E-03 0.268E-02
DAV: 13 -0.177229222346E+04 0.15245E-04 -0.50436E-06 1040 0.877E-03 0.193E-02
DAV: 14 -0.177229220272E+04 0.20733E-04 -0.55170E-05 1488 0.260E-02 0.145E-02
DAV: 15 -0.177229220347E+04 -0.74613E-06 -0.35237E-05 1336 0.860E-03
22 F= -.17722922E+04 E0= -.17723444E+04 d E =-.348616E+00
trial-energy change: -0.348616 1 .order -0.346188 -0.870935 0.178558
step: 0.5058(harm= 0.5046) dis= 0.03116 next Energy= -1772.307208 (dE=-0.364E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177229687315E+04 -0.46704E-02 -0.64774E+00 1392 0.363E+00 0.661E-01
DAV: 2 -0.177230927373E+04 -0.12401E-01 -0.15205E-01 1624 0.511E-01 0.296E-01
DAV: 3 -0.177230785494E+04 0.14188E-02 -0.53220E-03 1632 0.108E-01 0.183E-01
DAV: 4 -0.177230744064E+04 0.41431E-03 -0.51698E-03 1760 0.924E-02 0.133E-01
DAV: 5 -0.177230716254E+04 0.27810E-03 -0.25773E-03 1632 0.658E-02 0.461E-02
DAV: 6 -0.177230716579E+04 -0.32484E-05 -0.38407E-04 1632 0.303E-02 0.412E-02
DAV: 7 -0.177230715497E+04 0.10823E-04 -0.89906E-05 1616 0.153E-02 0.252E-02
DAV: 8 -0.177230714747E+04 0.74920E-05 -0.92391E-06 1016 0.789E-03
23 F= -.17723071E+04 E0= -.17723600E+04 d E =-.363560E+00
curvature: -0.75 expect dE=-0.570E+00 dE for cont linesearch -0.128E-07
trial: gam= 0.52993 g(F)= 0.763E+00 g(S)= 0.000E+00 ort =-0.270E-03 (trialstep = 0.588E+00)
search vector abs. value= 0.195E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177234483858E+04 -0.37684E-01 -0.97202E+01 1392 0.141E+01 0.275E+00
DAV: 2 -0.177253484866E+04 -0.19001E+00 -0.23254E+00 1624 0.200E+00 0.118E+00
DAV: 3 -0.177251045581E+04 0.24393E-01 -0.67068E-02 1632 0.410E-01 0.705E-01
DAV: 4 -0.177250283867E+04 0.76171E-02 -0.74835E-02 1624 0.384E-01 0.457E-01
DAV: 5 -0.177250010163E+04 0.27370E-02 -0.44912E-02 1656 0.244E-01 0.218E-01
DAV: 6 -0.177249982649E+04 0.27514E-03 -0.58551E-03 1616 0.110E-01 0.169E-01
DAV: 7 -0.177249955115E+04 0.27534E-03 -0.16488E-03 1632 0.656E-02 0.982E-02
DAV: 8 -0.177249935223E+04 0.19891E-03 -0.21944E-04 1776 0.473E-02 0.508E-02
DAV: 9 -0.177249917342E+04 0.17881E-03 -0.28462E-04 1864 0.595E-02 0.273E-02
DAV: 10 -0.177249914442E+04 0.28999E-04 -0.37495E-04 1632 0.329E-02 0.261E-02
DAV: 11 -0.177249910617E+04 0.38248E-04 -0.28750E-05 1200 0.183E-02 0.179E-02
DAV: 12 -0.177249906066E+04 0.45514E-04 -0.53633E-05 1400 0.296E-02 0.925E-03
DAV: 13 -0.177249904270E+04 0.17956E-04 -0.65351E-05 1544 0.282E-02 0.111E-02
DAV: 14 -0.177249904698E+04 -0.42751E-05 -0.81311E-05 1560 0.130E-02
24 F= -.17724990E+04 E0= -.17725613E+04 d E =-.191900E+00
trial-energy change: -0.191900 1 .order -0.189191 -0.448094 0.069711
step: 0.5106(harm= 0.5085) dis= 0.02439 next Energy= -1772.503609 (dE=-0.196E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177250094148E+04 -0.18988E-02 -0.16703E+00 1392 0.185E+00 0.360E-01
DAV: 2 -0.177250419779E+04 -0.32563E-02 -0.40543E-02 1616 0.264E-01 0.157E-01
DAV: 3 -0.177250377729E+04 0.42050E-03 -0.13105E-03 1632 0.552E-02 0.953E-02
DAV: 4 -0.177250364881E+04 0.12849E-03 -0.13585E-03 1624 0.496E-02 0.637E-02
DAV: 5 -0.177250358749E+04 0.61319E-04 -0.73474E-04 1632 0.333E-02 0.264E-02
DAV: 6 -0.177250358583E+04 0.16581E-05 -0.10813E-04 1616 0.152E-02 0.218E-02
DAV: 7 -0.177250358134E+04 0.44831E-05 -0.25571E-05 992 0.868E-03
25 F= -.17725036E+04 E0= -.17725649E+04 d E =-.196434E+00
curvature: -0.65 expect dE=-0.275E+00 dE for cont linesearch -0.243E-07
trial: gam= 0.55126 g(F)= 0.423E+00 g(S)= 0.000E+00 ort =-0.270E-03 (trialstep = 0.572E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177256188627E+04 -0.58300E-01 -0.47066E+01 1392 0.975E+00 0.181E+00
DAV: 2 -0.177264727996E+04 -0.85394E-01 -0.10810E+00 1624 0.136E+00 0.817E-01
DAV: 3 -0.177263663437E+04 0.10646E-01 -0.50495E-02 1632 0.304E-01 0.541E-01
DAV: 4 -0.177263342747E+04 0.32069E-02 -0.47006E-02 1688 0.237E-01 0.397E-01
DAV: 5 -0.177263067984E+04 0.27476E-02 -0.21861E-02 1608 0.194E-01 0.117E-01
DAV: 6 -0.177263080070E+04 -0.12086E-03 -0.40137E-03 1632 0.938E-02 0.110E-01
DAV: 7 -0.177263071358E+04 0.87122E-04 -0.81360E-04 1616 0.469E-02 0.699E-02
DAV: 8 -0.177263065196E+04 0.61615E-04 -0.10826E-04 1624 0.250E-02 0.407E-02
DAV: 9 -0.177263059647E+04 0.55492E-04 -0.69965E-05 1440 0.290E-02 0.184E-02
DAV: 10 -0.177263057735E+04 0.19117E-04 -0.85168E-05 1592 0.227E-02 0.124E-02
DAV: 11 -0.177263056589E+04 0.11467E-04 -0.20409E-05 1192 0.139E-02 0.981E-03
DAV: 12 -0.177263055891E+04 0.69775E-05 -0.10983E-05 1016 0.102E-02
26 F= -.17726306E+04 E0= -.17726917E+04 d E =-.126978E+00
trial-energy change: -0.126978 1 .order -0.126779 -0.241971 -0.011588
step: 0.6010(harm= 0.6010) dis= 0.01731 next Energy= -1772.630652 (dE=-0.127E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177263065827E+04 -0.92383E-04 -0.11897E-01 1424 0.491E-01 0.887E-02
DAV: 2 -0.177263087788E+04 -0.21961E-03 -0.27951E-03 1624 0.698E-02 0.425E-02
DAV: 3 -0.177263084966E+04 0.28220E-04 -0.15111E-04 1632 0.160E-02 0.286E-02
DAV: 4 -0.177263083890E+04 0.10754E-04 -0.11364E-04 1104 0.121E-02 0.205E-02
DAV: 5 -0.177263083082E+04 0.80852E-05 -0.65253E-05 1280 0.112E-02
27 F= -.17726308E+04 E0= -.17726917E+04 d E =-.127249E+00
curvature: -0.72 expect dE=-0.267E+00 dE for cont linesearch -0.440E-06
trial: gam= 0.87693 g(F)= 0.370E+00 g(S)= 0.000E+00 ort =-0.787E-03 (trialstep = 0.511E+00)
search vector abs. value= 0.115E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177267938706E+04 -0.48548E-01 -0.42107E+01 1392 0.927E+00 0.155E+00
DAV: 2 -0.177275990770E+04 -0.80521E-01 -0.93677E-01 1624 0.127E+00 0.710E-01
DAV: 3 -0.177275218432E+04 0.77234E-02 -0.25384E-02 1632 0.254E-01 0.441E-01
DAV: 4 -0.177274951806E+04 0.26663E-02 -0.24975E-02 1704 0.233E-01 0.302E-01
DAV: 5 -0.177274827644E+04 0.12416E-02 -0.17240E-02 1688 0.162E-01 0.125E-01
DAV: 6 -0.177274822894E+04 0.47502E-04 -0.22574E-03 1616 0.722E-02 0.104E-01
DAV: 7 -0.177274813998E+04 0.88958E-04 -0.59957E-04 1624 0.386E-02 0.634E-02
DAV: 8 -0.177274806357E+04 0.76408E-04 -0.14225E-04 1440 0.292E-02 0.397E-02
DAV: 9 -0.177274799669E+04 0.66878E-04 -0.18661E-04 1608 0.320E-02 0.243E-02
DAV: 10 -0.177274795296E+04 0.43731E-04 -0.11954E-04 1584 0.285E-02 0.146E-02
DAV: 11 -0.177274793024E+04 0.22718E-04 -0.62806E-05 1616 0.211E-02 0.134E-02
DAV: 12 -0.177274790442E+04 0.25820E-04 -0.61927E-06 1064 0.195E-02 0.941E-03
DAV: 13 -0.177274786141E+04 0.43009E-04 -0.69089E-05 1600 0.445E-02 0.928E-03
DAV: 14 -0.177274786000E+04 0.14148E-05 -0.13067E-04 1552 0.240E-02 0.820E-03
DAV: 15 -0.177274786168E+04 -0.16845E-05 -0.36121E-05 1232 0.923E-03
28 F= -.17727479E+04 E0= -.17728200E+04 d E =-.117031E+00
trial-energy change: -0.117031 1 .order -0.116842 -0.188456 -0.045228
step: 0.6723(harm= 0.6723) dis= 0.01954 next Energy= -1772.754814 (dE=-0.124E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177274818878E+04 -0.32878E-03 -0.41980E+00 1392 0.293E+00 0.487E-01
DAV: 2 -0.177275621950E+04 -0.80307E-02 -0.93274E-02 1632 0.400E-01 0.223E-01
DAV: 3 -0.177275544483E+04 0.77467E-03 -0.23354E-03 1632 0.785E-02 0.138E-01
DAV: 4 -0.177275514117E+04 0.30366E-03 -0.22012E-03 1664 0.765E-02 0.845E-02
DAV: 5 -0.177275504746E+04 0.93711E-04 -0.13319E-03 1656 0.493E-02 0.412E-02
DAV: 6 -0.177275503547E+04 0.11990E-04 -0.20277E-04 1616 0.226E-02 0.328E-02
DAV: 7 -0.177275502089E+04 0.14580E-04 -0.52725E-05 1520 0.133E-02 0.198E-02
DAV: 8 -0.177275500472E+04 0.16177E-04 -0.14009E-05 1048 0.139E-02 0.128E-02
DAV: 9 -0.177275499168E+04 0.13035E-04 -0.28470E-05 1144 0.143E-02 0.854E-03
DAV: 10 -0.177275498034E+04 0.11338E-04 -0.17558E-05 1040 0.152E-02 0.693E-03
DAV: 11 -0.177275497163E+04 0.87143E-05 -0.17970E-05 1104 0.145E-02
29 F= -.17727550E+04 E0= -.17728310E+04 d E =-.124141E+00
curvature: -1.05 expect dE=-0.411E+00 dE for cont linesearch -0.482E-10
trial: gam= 1.05959 g(F)= 0.393E+00 g(S)= 0.000E+00 ort = 0.728E-05 (trialstep = 0.371E+00)
search vector abs. value= 0.168E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177280219996E+04 -0.47220E-01 -0.33649E+01 1392 0.828E+00 0.124E+00
DAV: 2 -0.177286686349E+04 -0.64664E-01 -0.73605E-01 1624 0.112E+00 0.619E-01
DAV: 3 -0.177286193066E+04 0.49328E-02 -0.23848E-02 1640 0.215E-01 0.397E-01
DAV: 4 -0.177286010128E+04 0.18294E-02 -0.21507E-02 1760 0.184E-01 0.286E-01
DAV: 5 -0.177285869618E+04 0.14051E-02 -0.11390E-02 1640 0.158E-01 0.935E-02
DAV: 6 -0.177285871979E+04 -0.23612E-04 -0.22786E-03 1624 0.740E-02 0.884E-02
DAV: 7 -0.177285863139E+04 0.88397E-04 -0.43344E-04 1616 0.347E-02 0.564E-02
DAV: 8 -0.177285853553E+04 0.95858E-04 -0.86027E-05 1472 0.287E-02 0.352E-02
DAV: 9 -0.177285843052E+04 0.10502E-03 -0.13490E-04 1704 0.419E-02 0.204E-02
DAV: 10 -0.177285837959E+04 0.50928E-04 -0.15258E-04 1880 0.333E-02 0.155E-02
DAV: 11 -0.177285833306E+04 0.46528E-04 -0.31134E-05 1288 0.314E-02 0.114E-02
DAV: 12 -0.177285828575E+04 0.47308E-04 -0.49246E-05 1480 0.423E-02 0.790E-03
DAV: 13 -0.177285826890E+04 0.16854E-04 -0.12200E-04 1784 0.403E-02 0.832E-03
DAV: 14 -0.177285827973E+04 -0.10837E-04 -0.13234E-04 1616 0.178E-02 0.178E-02
DAV: 15 -0.177285827926E+04 0.47055E-06 -0.42882E-06 904 0.291E-03
30 F= -.17728583E+04 E0= -.17729256E+04 d E =-.103308E+00
trial-energy change: -0.103308 1 .order -0.103321 -0.145660 -0.060982
step: 0.6382(harm= 0.6382) dis= 0.02822 next Energy= -1772.880251 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177285131168E+04 0.69681E-02 -0.17452E+01 1392 0.596E+00 0.889E-01
DAV: 2 -0.177288474274E+04 -0.33431E-01 -0.38026E-01 1624 0.803E-01 0.442E-01
DAV: 3 -0.177288218945E+04 0.25533E-02 -0.11431E-02 1632 0.150E-01 0.281E-01
DAV: 4 -0.177288122434E+04 0.96511E-03 -0.10370E-02 1752 0.132E-01 0.194E-01
DAV: 5 -0.177288064691E+04 0.57744E-03 -0.59195E-03 1640 0.104E-01 0.664E-02
DAV: 6 -0.177288065652E+04 -0.96114E-05 -0.91099E-04 1616 0.470E-02 0.592E-02
DAV: 7 -0.177288062919E+04 0.27326E-04 -0.19945E-04 1616 0.222E-02 0.368E-02
DAV: 8 -0.177288060352E+04 0.25670E-04 -0.36493E-05 1088 0.151E-02 0.219E-02
DAV: 9 -0.177288058067E+04 0.22850E-04 -0.48695E-05 1176 0.196E-02 0.111E-02
DAV: 10 -0.177288057158E+04 0.90885E-05 -0.40096E-05 1280 0.150E-02
31 F= -.17728806E+04 E0= -.17729446E+04 d E =-.125600E+00
curvature: -1.37 expect dE=-0.480E+00 dE for cont linesearch -0.858E-05
trial: gam= 0.87665 g(F)= 0.351E+00 g(S)= 0.000E+00 ort = 0.325E-02 (trialstep = 0.424E+00)
search vector abs. value= 0.165E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177289854411E+04 -0.17963E-01 -0.47256E+01 1392 0.980E+00 0.153E+00
DAV: 2 -0.177298828772E+04 -0.89744E-01 -0.10406E+00 1624 0.133E+00 0.728E-01
DAV: 3 -0.177298038287E+04 0.79048E-02 -0.28978E-02 1632 0.261E-01 0.460E-01
DAV: 4 -0.177297736504E+04 0.30178E-02 -0.25851E-02 1664 0.224E-01 0.301E-01
DAV: 5 -0.177297586943E+04 0.14956E-02 -0.14946E-02 1624 0.176E-01 0.116E-01
DAV: 6 -0.177297586247E+04 0.69645E-05 -0.28079E-03 1616 0.829E-02 0.109E-01
DAV: 7 -0.177297575056E+04 0.11191E-03 -0.59390E-04 1624 0.399E-02 0.679E-02
DAV: 8 -0.177297562616E+04 0.12439E-03 -0.76948E-05 1504 0.352E-02 0.374E-02
DAV: 9 -0.177297550414E+04 0.12202E-03 -0.13119E-04 1832 0.485E-02 0.197E-02
DAV: 10 -0.177297546177E+04 0.42378E-04 -0.18305E-04 1672 0.330E-02 0.169E-02
DAV: 11 -0.177297541889E+04 0.42879E-04 -0.23729E-05 1104 0.270E-02 0.124E-02
DAV: 12 -0.177297536175E+04 0.57143E-04 -0.63630E-05 1512 0.421E-02 0.112E-02
DAV: 13 -0.177297532752E+04 0.34229E-04 -0.12549E-04 1784 0.415E-02 0.119E-02
DAV: 14 -0.177297531659E+04 0.10930E-04 -0.12251E-04 1928 0.353E-02 0.105E-02
DAV: 15 -0.177297532050E+04 -0.39127E-05 -0.75512E-05 1568 0.150E-02
32 F= -.17729753E+04 E0= -.17730473E+04 d E =-.947489E-01
trial-energy change: -0.094749 1 .order -0.094370 -0.149999 -0.038741
step: 0.5683(harm= 0.5723) dis= 0.02334 next Energy= -1772.981901 (dE=-0.101E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177297323722E+04 0.20794E-02 -0.54293E+00 1392 0.332E+00 0.517E-01
DAV: 2 -0.177298348524E+04 -0.10248E-01 -0.11923E-01 1624 0.452E-01 0.249E-01
DAV: 3 -0.177298254363E+04 0.94161E-03 -0.35706E-03 1632 0.920E-02 0.159E-01
DAV: 4 -0.177298216565E+04 0.37798E-03 -0.30525E-03 1688 0.788E-02 0.111E-01
DAV: 5 -0.177298189511E+04 0.27054E-03 -0.18269E-03 1624 0.720E-02 0.401E-02
DAV: 6 -0.177298188368E+04 0.11431E-04 -0.48932E-04 1624 0.369E-02 0.417E-02
DAV: 7 -0.177298185191E+04 0.31773E-04 -0.81885E-05 1616 0.169E-02 0.274E-02
DAV: 8 -0.177298179472E+04 0.57183E-04 -0.89801E-06 1080 0.246E-02 0.187E-02
DAV: 9 -0.177298173851E+04 0.56215E-04 -0.83423E-05 1608 0.308E-02 0.142E-02
DAV: 10 -0.177298170461E+04 0.33893E-04 -0.80996E-05 1608 0.257E-02 0.132E-02
DAV: 11 -0.177298166631E+04 0.38308E-04 -0.94452E-06 1056 0.264E-02 0.106E-02
DAV: 12 -0.177298158478E+04 0.81527E-04 -0.75708E-05 1752 0.623E-02 0.110E-02
DAV: 13 -0.177298153121E+04 0.53566E-04 -0.26498E-04 2024 0.736E-02 0.139E-02
DAV: 14 -0.177298156203E+04 -0.30819E-04 -0.40105E-04 1624 0.294E-02 0.200E-02
DAV: 15 -0.177298156085E+04 0.11806E-05 -0.20938E-05 1080 0.677E-03
33 F= -.17729816E+04 E0= -.17730618E+04 d E =-.100989E+00
curvature: -1.34 expect dE=-0.407E+00 dE for cont linesearch -0.896E-05
trial: gam= 0.90258 g(F)= 0.305E+00 g(S)= 0.000E+00 ort =-0.333E-02 (trialstep = 0.453E+00)
search vector abs. value= 0.164E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177297084855E+04 0.10713E-01 -0.55585E+01 1392 0.106E+01 0.157E+00
DAV: 2 -0.177307584131E+04 -0.10499E+00 -0.12283E+00 1608 0.144E+00 0.808E-01
DAV: 3 -0.177306667784E+04 0.91635E-02 -0.51512E-02 1632 0.322E-01 0.554E-01
DAV: 4 -0.177306269237E+04 0.39855E-02 -0.35783E-02 1624 0.227E-01 0.378E-01
DAV: 5 -0.177305911651E+04 0.35759E-02 -0.20578E-02 1624 0.256E-01 0.151E-01
DAV: 6 -0.177305909828E+04 0.18236E-04 -0.80634E-03 1624 0.124E-01 0.138E-01
DAV: 7 -0.177305870833E+04 0.38994E-03 -0.10263E-03 1616 0.617E-02 0.905E-02
DAV: 8 -0.177305814524E+04 0.56310E-03 -0.35037E-04 2000 0.821E-02 0.484E-02
DAV: 9 -0.177305762113E+04 0.52410E-03 -0.46192E-04 2016 0.105E-01 0.367E-02
DAV: 10 -0.177305728430E+04 0.33683E-03 -0.83041E-04 1992 0.111E-01 0.319E-02
DAV: 11 -0.177305722431E+04 0.59983E-04 -0.81044E-04 1624 0.653E-02 0.380E-02
DAV: 12 -0.177305720080E+04 0.23512E-04 -0.15591E-04 1608 0.194E-02 0.382E-02
DAV: 13 -0.177305717045E+04 0.30355E-04 -0.69589E-06 1048 0.144E-02 0.288E-02
DAV: 14 -0.177305710905E+04 0.61397E-04 -0.17656E-04 1784 0.526E-02 0.203E-02
DAV: 15 -0.177305711252E+04 -0.34661E-05 -0.96383E-05 1504 0.135E-02
34 F= -.17730571E+04 E0= -.17731199E+04 d E =-.755517E-01
trial-energy change: -0.075552 1 .order -0.076526 -0.136844 -0.016208
step: 0.5177(harm= 0.5141) dis= 0.01959 next Energy= -1773.058262 (dE=-0.767E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177305647510E+04 0.63395E-03 -0.11251E+00 1408 0.151E+00 0.222E-01
DAV: 2 -0.177305859560E+04 -0.21205E-02 -0.24684E-02 1608 0.205E-01 0.115E-01
DAV: 3 -0.177305842245E+04 0.17316E-03 -0.11661E-03 1632 0.449E-02 0.801E-02
DAV: 4 -0.177305833954E+04 0.82907E-04 -0.71146E-04 1624 0.309E-02 0.539E-02
DAV: 5 -0.177305828091E+04 0.58633E-04 -0.41738E-04 1616 0.328E-02 0.191E-02
DAV: 6 -0.177305828298E+04 -0.20772E-05 -0.12142E-04 1624 0.148E-02 0.177E-02
DAV: 7 -0.177305827880E+04 0.41862E-05 -0.15476E-05 952 0.718E-03
35 F= -.17730583E+04 E0= -.17731204E+04 d E =-.767179E-01
curvature: -1.39 expect dE=-0.374E+00 dE for cont linesearch -0.223E-07
trial: gam= 0.85190 g(F)= 0.268E+00 g(S)= 0.000E+00 ort = 0.162E-03 (trialstep = 0.466E+00)
search vector abs. value= 0.146E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177304558562E+04 0.12697E-01 -0.53355E+01 1392 0.104E+01 0.151E+00
DAV: 2 -0.177314816883E+04 -0.10258E+00 -0.11539E+00 1616 0.140E+00 0.735E-01
DAV: 3 -0.177314042553E+04 0.77433E-02 -0.26692E-02 1640 0.253E-01 0.473E-01
DAV: 4 -0.177313790540E+04 0.25201E-02 -0.32971E-02 1768 0.246E-01 0.357E-01
DAV: 5 -0.177313576056E+04 0.21448E-02 -0.20224E-02 1648 0.190E-01 0.132E-01
DAV: 6 -0.177313576169E+04 -0.11293E-05 -0.31724E-03 1624 0.840E-02 0.122E-01
DAV: 7 -0.177313563028E+04 0.13141E-03 -0.65158E-04 1616 0.395E-02 0.773E-02
DAV: 8 -0.177313550118E+04 0.12910E-03 -0.20606E-04 1680 0.335E-02 0.472E-02
DAV: 9 -0.177313536289E+04 0.13829E-03 -0.21993E-04 1776 0.448E-02 0.229E-02
DAV: 10 -0.177313529314E+04 0.69752E-04 -0.17199E-04 1936 0.386E-02 0.196E-02
DAV: 11 -0.177313522923E+04 0.63910E-04 -0.67626E-05 1624 0.377E-02 0.132E-02
DAV: 12 -0.177313516805E+04 0.61178E-04 -0.41313E-05 1488 0.444E-02 0.101E-02
DAV: 13 -0.177313511087E+04 0.57179E-04 -0.11417E-04 2000 0.657E-02 0.943E-03
DAV: 14 -0.177313513529E+04 -0.24415E-04 -0.38197E-04 1624 0.357E-02 0.187E-02
DAV: 15 -0.177313513680E+04 -0.15150E-05 -0.48077E-05 1216 0.929E-03
36 F= -.17731351E+04 E0= -.17732089E+04 d E =-.768580E-01
trial-energy change: -0.076858 1 .order -0.076478 -0.125208 -0.027748
step: 0.5950(harm= 0.5989) dis= 0.02048 next Energy= -1773.138981 (dE=-0.807E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177313234371E+04 0.27916E-02 -0.40775E+00 1392 0.288E+00 0.417E-01
DAV: 2 -0.177314013199E+04 -0.77883E-02 -0.87664E-02 1616 0.385E-01 0.202E-01
DAV: 3 -0.177313953073E+04 0.60127E-03 -0.19689E-03 1640 0.688E-02 0.130E-01
DAV: 4 -0.177313932654E+04 0.20418E-03 -0.23590E-03 1776 0.708E-02 0.104E-01
DAV: 5 -0.177313913872E+04 0.18783E-03 -0.16565E-03 1648 0.563E-02 0.374E-02
DAV: 6 -0.177313913527E+04 0.34459E-05 -0.26393E-04 1616 0.253E-02 0.348E-02
DAV: 7 -0.177313912028E+04 0.14988E-04 -0.45787E-05 1400 0.115E-02 0.226E-02
DAV: 8 -0.177313909830E+04 0.21980E-04 -0.15043E-05 1048 0.139E-02 0.146E-02
DAV: 9 -0.177313907381E+04 0.24492E-04 -0.32361E-05 1200 0.197E-02 0.921E-03
DAV: 10 -0.177313906273E+04 0.11081E-04 -0.38925E-05 1400 0.160E-02 0.982E-03
DAV: 11 -0.177313905097E+04 0.11756E-04 -0.11518E-05 1064 0.151E-02 0.647E-03
DAV: 12 -0.177313903023E+04 0.20746E-04 -0.84215E-06 1200 0.286E-02 0.584E-03
DAV: 13 -0.177313902246E+04 0.77628E-05 -0.73541E-05 1568 0.271E-02
37 F= -.17731390E+04 E0= -.17732173E+04 d E =-.807437E-01
curvature: -1.63 expect dE=-0.419E+00 dE for cont linesearch -0.674E-06
trial: gam= 0.94727 g(F)= 0.257E+00 g(S)= 0.000E+00 ort = 0.778E-03 (trialstep = 0.458E+00)
search vector abs. value= 0.157E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177311732035E+04 0.21710E-01 -0.55212E+01 1392 0.106E+01 0.146E+00
DAV: 2 -0.177322457086E+04 -0.10725E+00 -0.11994E+00 1624 0.142E+00 0.747E-01
DAV: 3 -0.177321724789E+04 0.73230E-02 -0.28186E-02 1640 0.247E-01 0.480E-01
DAV: 4 -0.177321442966E+04 0.28182E-02 -0.33382E-02 1760 0.246E-01 0.348E-01
DAV: 5 -0.177321249735E+04 0.19323E-02 -0.17458E-02 1648 0.180E-01 0.140E-01
DAV: 6 -0.177321245630E+04 0.41054E-04 -0.29183E-03 1624 0.822E-02 0.117E-01
DAV: 7 -0.177321232476E+04 0.13153E-03 -0.73129E-04 1616 0.446E-02 0.723E-02
DAV: 8 -0.177321218913E+04 0.13563E-03 -0.25532E-04 1800 0.378E-02 0.430E-02
DAV: 9 -0.177321206942E+04 0.11971E-03 -0.20986E-04 1792 0.440E-02 0.271E-02
DAV: 10 -0.177321198465E+04 0.84768E-04 -0.16932E-04 1968 0.409E-02 0.203E-02
DAV: 11 -0.177321192844E+04 0.56214E-04 -0.86362E-05 1632 0.319E-02 0.160E-02
DAV: 12 -0.177321186803E+04 0.60414E-04 -0.28000E-05 1256 0.346E-02 0.116E-02
DAV: 13 -0.177321180164E+04 0.66385E-04 -0.14012E-04 1928 0.581E-02 0.101E-02
DAV: 14 -0.177321180360E+04 -0.19641E-05 -0.25030E-04 1632 0.384E-02 0.951E-03
DAV: 15 -0.177321181171E+04 -0.81102E-05 -0.94020E-05 1552 0.129E-02
38 F= -.17732118E+04 E0= -.17732778E+04 d E =-.727893E-01
trial-energy change: -0.072789 1 .order -0.072727 -0.118217 -0.027236
step: 0.5948(harm= 0.5948) dis= 0.02139 next Energy= -1773.215826 (dE=-0.768E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177320748469E+04 0.43189E-02 -0.49486E+00 1392 0.317E+00 0.436E-01
DAV: 2 -0.177321703026E+04 -0.95456E-02 -0.10673E-01 1616 0.425E-01 0.221E-01
DAV: 3 -0.177321637289E+04 0.65738E-03 -0.22876E-03 1632 0.724E-02 0.141E-01
DAV: 4 -0.177321607646E+04 0.29643E-03 -0.26533E-03 1704 0.769E-02 0.933E-02
DAV: 5 -0.177321596437E+04 0.11209E-03 -0.16876E-03 1672 0.496E-02 0.434E-02
DAV: 6 -0.177321595452E+04 0.98508E-05 -0.19074E-04 1616 0.219E-02 0.344E-02
DAV: 7 -0.177321594258E+04 0.11940E-04 -0.60546E-05 1600 0.131E-02 0.195E-02
DAV: 8 -0.177321592924E+04 0.13338E-04 -0.12932E-05 1048 0.133E-02 0.949E-03
DAV: 9 -0.177321592281E+04 0.64368E-05 -0.27996E-05 1120 0.127E-02
39 F= -.17732159E+04 E0= -.17732796E+04 d E =-.769003E-01
curvature: -1.81 expect dE=-0.441E+00 dE for cont linesearch -0.264E-05
trial: gam= 0.94927 g(F)= 0.244E+00 g(S)= 0.000E+00 ort = 0.151E-02 (trialstep = 0.458E+00)
search vector abs. value= 0.166E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177318676737E+04 0.29162E-01 -0.61430E+01 1392 0.112E+01 0.151E+00
DAV: 2 -0.177330525388E+04 -0.11849E+00 -0.13130E+00 1592 0.148E+00 0.758E-01
DAV: 3 -0.177329735309E+04 0.79008E-02 -0.23162E-02 1632 0.234E-01 0.478E-01
DAV: 4 -0.177329316944E+04 0.41836E-02 -0.24256E-02 1616 0.281E-01 0.183E-01
DAV: 5 -0.177329327677E+04 -0.10733E-03 -0.10084E-02 1640 0.128E-01 0.153E-01
DAV: 6 -0.177329312224E+04 0.15453E-03 -0.13823E-03 1608 0.509E-02 0.108E-01
DAV: 7 -0.177329305296E+04 0.69287E-04 -0.54733E-04 1600 0.352E-02 0.554E-02
DAV: 8 -0.177329302694E+04 0.26018E-04 -0.18016E-04 1640 0.269E-02 0.275E-02
DAV: 9 -0.177329301455E+04 0.12390E-04 -0.95042E-05 1624 0.196E-02 0.180E-02
DAV: 10 -0.177329300673E+04 0.78196E-05 -0.32761E-05 1136 0.115E-02
40 F= -.17732930E+04 E0= -.17733579E+04 d E =-.770839E-01
trial-energy change: -0.077084 1 .order -0.077245 -0.112521 -0.041969
step: 0.7312(harm= 0.7312) dis= 0.02673 next Energy= -1773.305651 (dE=-0.897E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177326801183E+04 0.25003E-01 -0.21742E+01 1392 0.664E+00 0.896E-01
DAV: 2 -0.177330971923E+04 -0.41707E-01 -0.46286E-01 1592 0.881E-01 0.451E-01
DAV: 3 -0.177330690050E+04 0.28187E-02 -0.82801E-03 1632 0.140E-01 0.285E-01
DAV: 4 -0.177330544837E+04 0.14521E-02 -0.92475E-03 1624 0.167E-01 0.129E-01
DAV: 5 -0.177330540084E+04 0.47529E-04 -0.46813E-03 1640 0.833E-02 0.935E-02
DAV: 6 -0.177330533978E+04 0.61067E-04 -0.55949E-04 1608 0.336E-02 0.668E-02
DAV: 7 -0.177330530463E+04 0.35149E-04 -0.19537E-04 1616 0.217E-02 0.365E-02
DAV: 8 -0.177330527893E+04 0.25697E-04 -0.72798E-05 1456 0.217E-02 0.178E-02
DAV: 9 -0.177330526752E+04 0.11407E-04 -0.65549E-05 1520 0.179E-02 0.146E-02
DAV: 10 -0.177330525776E+04 0.97656E-05 -0.23663E-05 1032 0.124E-02
41 F= -.17733053E+04 E0= -.17733724E+04 d E =-.893350E-01
curvature: -2.48 expect dE=-0.711E+00 dE for cont linesearch -0.227E-06
trial: gam= 1.17776 g(F)= 0.287E+00 g(S)= 0.000E+00 ort =-0.390E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.259E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177329366595E+04 0.11602E-01 -0.49356E+01 1392 0.100E+01 0.129E+00
DAV: 2 -0.177338816402E+04 -0.94498E-01 -0.10444E+00 1600 0.132E+00 0.677E-01
DAV: 3 -0.177338236046E+04 0.58036E-02 -0.22094E-02 1632 0.218E-01 0.440E-01
DAV: 4 -0.177337993977E+04 0.24207E-02 -0.18713E-02 1720 0.202E-01 0.304E-01
DAV: 5 -0.177337876604E+04 0.11737E-02 -0.14177E-02 1624 0.160E-01 0.116E-01
DAV: 6 -0.177337878423E+04 -0.18194E-04 -0.20348E-03 1600 0.651E-02 0.100E-01
DAV: 7 -0.177337873143E+04 0.52805E-04 -0.49589E-04 1616 0.316E-02 0.626E-02
DAV: 8 -0.177337870789E+04 0.23536E-04 -0.28900E-04 1680 0.211E-02 0.382E-02
DAV: 9 -0.177337869000E+04 0.17891E-04 -0.15058E-04 1592 0.180E-02 0.157E-02
DAV: 10 -0.177337868419E+04 0.58088E-05 -0.29371E-05 1088 0.139E-02
42 F= -.17733787E+04 E0= -.17734467E+04 d E =-.734264E-01
trial-energy change: -0.073426 1 .order -0.073348 -0.094379 -0.052317
step: 0.7381(harm= 0.7381) dis= 0.03424 next Energy= -1773.411142 (dE=-0.106E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177327914451E+04 0.99545E-01 -0.76345E+01 1392 0.125E+01 0.161E+00
DAV: 2 -0.177342562902E+04 -0.14648E+00 -0.16197E+00 1600 0.165E+00 0.841E-01
DAV: 3 -0.177341661174E+04 0.90173E-02 -0.32635E-02 1632 0.271E-01 0.547E-01
DAV: 4 -0.177341280560E+04 0.38061E-02 -0.26781E-02 1688 0.255E-01 0.363E-01
DAV: 5 -0.177341104270E+04 0.17629E-02 -0.17911E-02 1616 0.195E-01 0.142E-01
DAV: 6 -0.177341106763E+04 -0.24932E-04 -0.28712E-03 1600 0.801E-02 0.123E-01
DAV: 7 -0.177341098405E+04 0.83576E-04 -0.70302E-04 1616 0.397E-02 0.711E-02
DAV: 8 -0.177341093201E+04 0.52042E-04 -0.14392E-04 1664 0.258E-02 0.290E-02
DAV: 9 -0.177341092114E+04 0.10868E-04 -0.99473E-05 1624 0.223E-02 0.173E-02
DAV: 10 -0.177341091675E+04 0.43920E-05 -0.55394E-05 1280 0.127E-02
43 F= -.17734109E+04 E0= -.17734793E+04 d E =-.105659E+00
curvature: -3.33 expect dE=-0.106E+01 dE for cont linesearch -0.396E-05
trial: gam= 1.10338 g(F)= 0.318E+00 g(S)= 0.000E+00 ort =-0.175E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.347E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177338749637E+04 0.23425E-01 -0.55791E+01 1392 0.107E+01 0.137E+00
DAV: 2 -0.177349429040E+04 -0.10679E+00 -0.11733E+00 1608 0.140E+00 0.706E-01
DAV: 3 -0.177348813442E+04 0.61560E-02 -0.21049E-02 1632 0.216E-01 0.452E-01
DAV: 4 -0.177348475856E+04 0.33759E-02 -0.20013E-02 1632 0.243E-01 0.206E-01
DAV: 5 -0.177348463423E+04 0.12434E-03 -0.98493E-03 1640 0.125E-01 0.137E-01
DAV: 6 -0.177348452190E+04 0.11232E-03 -0.11737E-03 1592 0.513E-02 0.985E-02
DAV: 7 -0.177348447506E+04 0.46845E-04 -0.57346E-04 1608 0.367E-02 0.514E-02
DAV: 8 -0.177348446253E+04 0.12532E-04 -0.10503E-04 1616 0.190E-02 0.270E-02
DAV: 9 -0.177348445539E+04 0.71370E-05 -0.60076E-05 1088 0.138E-02
44 F= -.17734845E+04 E0= -.17735523E+04 d E =-.735386E-01
trial-energy change: -0.073539 1 .order -0.073590 -0.097008 -0.050171
step: 0.6356(harm= 0.6356) dis= 0.03459 next Energy= -1773.511377 (dE=-0.100E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177339983845E+04 0.84624E-01 -0.64015E+01 1392 0.114E+01 0.147E+00
DAV: 2 -0.177352256643E+04 -0.12273E+00 -0.13490E+00 1608 0.150E+00 0.756E-01
DAV: 3 -0.177351546711E+04 0.70993E-02 -0.24051E-02 1632 0.232E-01 0.483E-01
DAV: 4 -0.177351141987E+04 0.40472E-02 -0.22163E-02 1624 0.264E-01 0.201E-01
DAV: 5 -0.177351142654E+04 -0.66692E-05 -0.10305E-02 1632 0.130E-01 0.148E-01
DAV: 6 -0.177351128590E+04 0.14064E-03 -0.13129E-03 1592 0.534E-02 0.105E-01
DAV: 7 -0.177351122406E+04 0.61834E-04 -0.62457E-04 1616 0.390E-02 0.537E-02
DAV: 8 -0.177351120468E+04 0.19384E-04 -0.11527E-04 1632 0.221E-02 0.287E-02
DAV: 9 -0.177351119240E+04 0.12281E-04 -0.62524E-05 1208 0.170E-02 0.183E-02
DAV: 10 -0.177351118419E+04 0.82096E-05 -0.37105E-05 1056 0.126E-02
45 F= -.17735112E+04 E0= -.17735776E+04 d E =-.100267E+00
curvature: -3.49 expect dE=-0.100E+01 dE for cont linesearch -0.534E-06
trial: gam= 0.86869 g(F)= 0.288E+00 g(S)= 0.000E+00 ort = 0.729E-03 (trialstep = 0.373E+00)
search vector abs. value= 0.291E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177346686762E+04 0.44325E-01 -0.67503E+01 1392 0.117E+01 0.153E+00
DAV: 2 -0.177359710169E+04 -0.13023E+00 -0.14348E+00 1600 0.155E+00 0.796E-01
DAV: 3 -0.177358907207E+04 0.80296E-02 -0.28305E-02 1632 0.250E-01 0.514E-01
DAV: 4 -0.177358556033E+04 0.35117E-02 -0.30765E-02 1680 0.268E-01 0.318E-01
DAV: 5 -0.177358429851E+04 0.12618E-02 -0.16997E-02 1664 0.172E-01 0.146E-01
DAV: 6 -0.177358422704E+04 0.71464E-04 -0.22454E-03 1616 0.718E-02 0.119E-01
DAV: 7 -0.177358412715E+04 0.99892E-04 -0.62663E-04 1608 0.376E-02 0.691E-02
DAV: 8 -0.177358403047E+04 0.96680E-04 -0.20722E-04 1792 0.353E-02 0.340E-02
DAV: 9 -0.177358398464E+04 0.45828E-04 -0.20640E-04 1832 0.310E-02 0.234E-02
DAV: 10 -0.177358395141E+04 0.33237E-04 -0.96548E-05 1624 0.250E-02 0.166E-02
DAV: 11 -0.177358393075E+04 0.20655E-04 -0.37987E-05 1432 0.168E-02 0.124E-02
DAV: 12 -0.177358390567E+04 0.25078E-04 -0.10234E-05 1080 0.184E-02 0.956E-03
DAV: 13 -0.177358387250E+04 0.33169E-04 -0.46674E-05 1440 0.313E-02 0.900E-03
DAV: 14 -0.177358385362E+04 0.18882E-04 -0.77098E-05 1576 0.323E-02 0.102E-02
DAV: 15 -0.177358385648E+04 -0.28623E-05 -0.89597E-05 1576 0.171E-02
46 F= -.17735839E+04 E0= -.17736575E+04 d E =-.726723E-01
trial-energy change: -0.072672 1 .order -0.072768 -0.107563 -0.037974
step: 0.5759(harm= 0.5759) dis= 0.02883 next Energy= -1773.594313 (dE=-0.831E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177355950705E+04 0.24347E-01 -0.20100E+01 1392 0.639E+00 0.835E-01
DAV: 2 -0.177359810687E+04 -0.38600E-01 -0.42588E-01 1600 0.845E-01 0.434E-01
DAV: 3 -0.177359570696E+04 0.23999E-02 -0.84087E-03 1632 0.137E-01 0.281E-01
DAV: 4 -0.177359470410E+04 0.10029E-02 -0.10324E-02 1712 0.147E-01 0.186E-01
DAV: 5 -0.177359423207E+04 0.47203E-03 -0.63114E-03 1696 0.997E-02 0.823E-02
DAV: 6 -0.177359421081E+04 0.21264E-04 -0.79852E-04 1616 0.417E-02 0.671E-02
DAV: 7 -0.177359417356E+04 0.37245E-04 -0.18683E-04 1624 0.214E-02 0.414E-02
DAV: 8 -0.177359413766E+04 0.35904E-04 -0.51095E-05 1232 0.185E-02 0.229E-02
DAV: 9 -0.177359410748E+04 0.30178E-04 -0.75918E-05 1472 0.244E-02 0.140E-02
DAV: 10 -0.177359409214E+04 0.15341E-04 -0.59910E-05 1504 0.193E-02 0.124E-02
DAV: 11 -0.177359408317E+04 0.89734E-05 -0.20533E-05 1096 0.115E-02
47 F= -.17735941E+04 E0= -.17736719E+04 d E =-.828990E-01
curvature: -2.90 expect dE=-0.649E+00 dE for cont linesearch -0.102E-06
trial: gam= 0.77789 g(F)= 0.224E+00 g(S)= 0.000E+00 ort = 0.320E-03 (trialstep = 0.413E+00)
search vector abs. value= 0.198E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177355804097E+04 0.36051E-01 -0.56392E+01 1392 0.107E+01 0.144E+00
DAV: 2 -0.177366566674E+04 -0.10763E+00 -0.12090E+00 1592 0.143E+00 0.759E-01
DAV: 3 -0.177365834891E+04 0.73178E-02 -0.36539E-02 1632 0.263E-01 0.502E-01
DAV: 4 -0.177365565223E+04 0.26967E-02 -0.36469E-02 1760 0.225E-01 0.380E-01
DAV: 5 -0.177365293589E+04 0.27163E-02 -0.18863E-02 1640 0.209E-01 0.128E-01
DAV: 6 -0.177365295451E+04 -0.18613E-04 -0.38124E-03 1632 0.963E-02 0.117E-01
DAV: 7 -0.177365278657E+04 0.16793E-03 -0.72745E-04 1616 0.466E-02 0.750E-02
DAV: 8 -0.177365258108E+04 0.20550E-03 -0.12000E-04 1832 0.416E-02 0.459E-02
DAV: 9 -0.177365234519E+04 0.23588E-03 -0.25643E-04 2040 0.631E-02 0.297E-02
DAV: 10 -0.177365222709E+04 0.11810E-03 -0.33914E-04 1792 0.489E-02 0.253E-02
DAV: 11 -0.177365211879E+04 0.10831E-03 -0.74464E-05 1664 0.420E-02 0.192E-02
DAV: 12 -0.177365197131E+04 0.14747E-03 -0.12564E-04 1928 0.654E-02 0.168E-02
DAV: 13 -0.177365187353E+04 0.97785E-04 -0.30242E-04 1904 0.683E-02 0.148E-02
DAV: 14 -0.177365184810E+04 0.25430E-04 -0.35913E-04 1976 0.575E-02 0.148E-02
DAV: 15 -0.177365185709E+04 -0.89910E-05 -0.19183E-04 1624 0.219E-02 0.241E-02
DAV: 16 -0.177365185588E+04 0.12084E-05 -0.81001E-06 936 0.415E-03
48 F= -.17736519E+04 E0= -.17737114E+04 d E =-.577727E-01
trial-energy change: -0.057773 1 .order -0.057556 -0.092651 -0.022461
step: 0.5424(harm= 0.5455) dis= 0.02223 next Energy= -1773.655371 (dE=-0.613E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177364628146E+04 0.55756E-02 -0.55053E+00 1392 0.334E+00 0.450E-01
DAV: 2 -0.177365668006E+04 -0.10399E-01 -0.11709E-01 1600 0.444E-01 0.235E-01
DAV: 3 -0.177365592272E+04 0.75734E-03 -0.29487E-03 1632 0.804E-02 0.152E-01
DAV: 4 -0.177365558150E+04 0.34122E-03 -0.29103E-03 1752 0.776E-02 0.109E-01
DAV: 5 -0.177365534487E+04 0.23663E-03 -0.19422E-03 1688 0.655E-02 0.437E-02
DAV: 6 -0.177365532920E+04 0.15669E-04 -0.36420E-04 1624 0.308E-02 0.398E-02
DAV: 7 -0.177365529971E+04 0.29486E-04 -0.67793E-05 1624 0.158E-02 0.260E-02
DAV: 8 -0.177365524340E+04 0.56319E-04 -0.51881E-06 1088 0.240E-02 0.168E-02
DAV: 9 -0.177365518916E+04 0.54231E-04 -0.74234E-05 1592 0.309E-02 0.146E-02
DAV: 10 -0.177365515658E+04 0.32581E-04 -0.82932E-05 1648 0.259E-02 0.135E-02
DAV: 11 -0.177365511888E+04 0.37705E-04 0.50230E-06 1056 0.242E-02 0.105E-02
DAV: 12 -0.177365503478E+04 0.84095E-04 -0.66410E-05 1816 0.623E-02 0.115E-02
DAV: 13 -0.177365500230E+04 0.32485E-04 -0.24732E-04 1872 0.551E-02 0.128E-02
DAV: 14 -0.177365501976E+04 -0.17463E-04 -0.25608E-04 1616 0.237E-02 0.186E-02
DAV: 15 -0.177365501782E+04 0.19368E-05 -0.14150E-05 1024 0.631E-03
49 F= -.17736550E+04 E0= -.17737063E+04 d E =-.609347E-01
curvature: -2.41 expect dE=-0.544E+00 dE for cont linesearch -0.364E-05
trial: gam= 1.02461 g(F)= 0.226E+00 g(S)= 0.000E+00 ort =-0.173E-02 (trialstep = 0.378E+00)
search vector abs. value= 0.230E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177361835765E+04 0.36662E-01 -0.53985E+01 1392 0.105E+01 0.139E+00
DAV: 2 -0.177372121489E+04 -0.10286E+00 -0.11435E+00 1608 0.139E+00 0.719E-01
DAV: 3 -0.177371410425E+04 0.71106E-02 -0.20446E-02 1632 0.232E-01 0.457E-01
DAV: 4 -0.177370927712E+04 0.48271E-02 -0.18667E-02 1648 0.299E-01 0.175E-01
DAV: 5 -0.177370926355E+04 0.13563E-04 -0.89474E-03 1632 0.150E-01 0.160E-01
DAV: 6 -0.177370899258E+04 0.27098E-03 -0.13179E-03 1616 0.584E-02 0.118E-01
DAV: 7 -0.177370866680E+04 0.32577E-03 -0.27817E-04 1640 0.404E-02 0.756E-02
DAV: 8 -0.177370804317E+04 0.62363E-03 -0.49518E-04 2240 0.995E-02 0.439E-02
DAV: 9 -0.177370779609E+04 0.24708E-03 -0.81230E-04 1720 0.720E-02 0.481E-02
DAV: 10 -0.177370749448E+04 0.30162E-03 -0.42381E-04 1992 0.882E-02 0.345E-02
DAV: 11 -0.177370739566E+04 0.98820E-04 -0.50901E-04 1624 0.530E-02 0.342E-02
DAV: 12 -0.177370727194E+04 0.12372E-03 -0.89757E-05 1480 0.469E-02 0.218E-02
DAV: 13 -0.177370719788E+04 0.74055E-04 -0.17169E-04 1784 0.471E-02 0.149E-02
DAV: 14 -0.177370717462E+04 0.23263E-04 -0.17688E-04 1672 0.336E-02 0.169E-02
DAV: 15 -0.177370717170E+04 0.29234E-05 -0.86411E-05 1624 0.172E-02
50 F= -.17737072E+04 E0= -.17737772E+04 d E =-.521539E-01
trial-energy change: -0.052154 1 .order -0.052968 -0.084633 -0.021302
step: 0.5201(harm= 0.5051) dis= 0.02449 next Energy= -1773.711136 (dE=-0.561E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177369783320E+04 0.93414E-02 -0.76424E+00 1392 0.394E+00 0.523E-01
DAV: 2 -0.177371234194E+04 -0.14509E-01 -0.16169E-01 1608 0.522E-01 0.270E-01
DAV: 3 -0.177371133622E+04 0.10057E-02 -0.28845E-03 1632 0.866E-02 0.171E-01
DAV: 4 -0.177371066409E+04 0.67213E-03 -0.26913E-03 1648 0.113E-01 0.634E-02
DAV: 5 -0.177371067645E+04 -0.12363E-04 -0.12246E-03 1632 0.549E-02 0.598E-02
DAV: 6 -0.177371064396E+04 0.32494E-04 -0.17154E-04 1608 0.207E-02 0.438E-02
DAV: 7 -0.177371060941E+04 0.34543E-04 -0.42902E-05 1448 0.131E-02 0.268E-02
DAV: 8 -0.177371055566E+04 0.53758E-04 -0.54610E-05 1456 0.293E-02 0.149E-02
DAV: 9 -0.177371054171E+04 0.13947E-04 -0.88521E-05 1576 0.181E-02 0.160E-02
DAV: 10 -0.177371051171E+04 0.30003E-04 -0.16364E-05 1128 0.254E-02 0.999E-03
DAV: 11 -0.177371048943E+04 0.22274E-04 -0.95334E-05 1632 0.333E-02 0.108E-02
DAV: 12 -0.177371048606E+04 0.33741E-05 -0.73348E-05 1600 0.176E-02
51 F= -.17737105E+04 E0= -.17737860E+04 d E =-.554682E-01
curvature: -2.56 expect dE=-0.540E+00 dE for cont linesearch -0.308E-04
trial: gam= 0.92952 g(F)= 0.211E+00 g(S)= 0.000E+00 ort =-0.526E-02 (trialstep = 0.406E+00)
search vector abs. value= 0.219E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177366351810E+04 0.46971E-01 -0.58317E+01 1392 0.109E+01 0.144E+00
DAV: 2 -0.177377429559E+04 -0.11078E+00 -0.12247E+00 1616 0.143E+00 0.730E-01
DAV: 3 -0.177376736760E+04 0.69280E-02 -0.21460E-02 1624 0.226E-01 0.462E-01
DAV: 4 -0.177376309085E+04 0.42768E-02 -0.18213E-02 1616 0.271E-01 0.139E-01
DAV: 5 -0.177376338898E+04 -0.29813E-03 -0.64143E-03 1624 0.118E-01 0.141E-01
DAV: 6 -0.177376326156E+04 0.12743E-03 -0.90760E-04 1616 0.449E-02 0.100E-01
DAV: 7 -0.177376316574E+04 0.95815E-04 -0.39437E-04 1616 0.309E-02 0.577E-02
DAV: 8 -0.177376308364E+04 0.82101E-04 -0.22054E-04 1784 0.352E-02 0.276E-02
DAV: 9 -0.177376305567E+04 0.27971E-04 -0.16845E-04 1648 0.247E-02 0.208E-02
DAV: 10 -0.177376301223E+04 0.43439E-04 -0.29528E-05 1184 0.241E-02 0.127E-02
DAV: 11 -0.177376297100E+04 0.41227E-04 -0.65173E-05 1536 0.301E-02 0.106E-02
DAV: 12 -0.177376293213E+04 0.38875E-04 -0.51933E-05 1488 0.352E-02 0.103E-02
DAV: 13 -0.177376290680E+04 0.25323E-04 -0.88650E-05 1776 0.392E-02 0.919E-03
DAV: 14 -0.177376291069E+04 -0.38871E-05 -0.13147E-04 1616 0.234E-02 0.138E-02
DAV: 15 -0.177376291082E+04 -0.13196E-06 -0.15432E-05 1016 0.482E-03
52 F= -.17737629E+04 E0= -.17738302E+04 d E =-.524248E-01
trial-energy change: -0.052425 1 .order -0.052125 -0.083579 -0.020671
step: 0.5351(harm= 0.5399) dis= 0.02546 next Energy= -1773.766193 (dE=-0.557E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177375636411E+04 0.65466E-02 -0.58485E+00 1392 0.345E+00 0.455E-01
DAV: 2 -0.177376740067E+04 -0.11037E-01 -0.12238E-01 1616 0.454E-01 0.231E-01
DAV: 3 -0.177376668554E+04 0.71512E-03 -0.21746E-03 1624 0.733E-02 0.146E-01
DAV: 4 -0.177376620315E+04 0.48239E-03 -0.18100E-03 1624 0.906E-02 0.465E-02
DAV: 5 -0.177376622248E+04 -0.19329E-04 -0.76769E-04 1624 0.431E-02 0.479E-02
DAV: 6 -0.177376620207E+04 0.20407E-04 -0.11014E-04 1616 0.165E-02 0.350E-02
DAV: 7 -0.177376617855E+04 0.23525E-04 -0.24972E-05 1056 0.114E-02 0.226E-02
DAV: 8 -0.177376613813E+04 0.40416E-04 -0.47185E-05 1328 0.253E-02 0.133E-02
DAV: 9 -0.177376612879E+04 0.93387E-05 -0.64282E-05 1528 0.141E-02
53 F= -.17737661E+04 E0= -.17738297E+04 d E =-.556427E-01
curvature: -2.87 expect dE=-0.489E+00 dE for cont linesearch -0.108E-05
trial: gam= 0.71806 g(F)= 0.170E+00 g(S)= 0.000E+00 ort = 0.907E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.130E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177374694160E+04 0.19197E-01 -0.38142E+01 1392 0.880E+00 0.122E+00
DAV: 2 -0.177382017781E+04 -0.73236E-01 -0.81644E-01 1608 0.117E+00 0.613E-01
DAV: 3 -0.177381524497E+04 0.49328E-02 -0.15798E-02 1624 0.195E-01 0.387E-01
DAV: 4 -0.177381259747E+04 0.26475E-02 -0.12817E-02 1624 0.211E-01 0.181E-01
DAV: 5 -0.177381235131E+04 0.24616E-03 -0.60335E-03 1648 0.117E-01 0.117E-01
DAV: 6 -0.177381222311E+04 0.12820E-03 -0.10851E-03 1616 0.535E-02 0.871E-02
DAV: 7 -0.177381210731E+04 0.11580E-03 -0.33359E-04 1616 0.351E-02 0.511E-02
DAV: 8 -0.177381196461E+04 0.14270E-03 -0.10857E-04 1704 0.443E-02 0.330E-02
DAV: 9 -0.177381186862E+04 0.95993E-04 -0.21224E-04 1912 0.381E-02 0.272E-02
DAV: 10 -0.177381175370E+04 0.11492E-03 -0.62739E-05 1552 0.402E-02 0.214E-02
DAV: 11 -0.177381159052E+04 0.16318E-03 -0.91095E-05 1864 0.585E-02 0.201E-02
DAV: 12 -0.177381138365E+04 0.20687E-03 -0.24158E-04 2008 0.846E-02 0.196E-02
DAV: 13 -0.177381114208E+04 0.24157E-03 -0.51902E-04 2032 0.142E-01 0.188E-02
DAV: 14 -0.177381127072E+04 -0.12864E-03 -0.16602E-03 1616 0.609E-02 0.447E-02
DAV: 15 -0.177381127466E+04 -0.39336E-05 -0.97292E-05 1504 0.127E-02
54 F= -.17738113E+04 E0= -.17738598E+04 d E =-.451459E-01
trial-energy change: -0.045146 1 .order -0.045679 -0.073873 -0.017484
step: 0.5771(harm= 0.5661) dis= 0.02185 next Energy= -1773.814187 (dE=-0.481E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177380675333E+04 0.45174E-02 -0.42917E+00 1392 0.295E+00 0.410E-01
DAV: 2 -0.177381496845E+04 -0.82151E-02 -0.91859E-02 1608 0.393E-01 0.206E-01
DAV: 3 -0.177381441482E+04 0.55363E-03 -0.16992E-03 1632 0.634E-02 0.129E-01
DAV: 4 -0.177381410521E+04 0.30961E-03 -0.13700E-03 1632 0.732E-02 0.465E-02
DAV: 5 -0.177381411033E+04 -0.51129E-05 -0.48491E-04 1632 0.344E-02 0.385E-02
DAV: 6 -0.177381409880E+04 0.11523E-04 -0.83843E-05 1600 0.146E-02 0.266E-02
DAV: 7 -0.177381409092E+04 0.78848E-05 -0.24996E-05 1072 0.888E-03
55 F= -.17738141E+04 E0= -.17738619E+04 d E =-.479621E-01
curvature: -2.14 expect dE=-0.358E+00 dE for cont linesearch -0.329E-05
trial: gam= 0.96106 g(F)= 0.167E+00 g(S)= 0.000E+00 ort =-0.141E-02 (trialstep = 0.439E+00)
search vector abs. value= 0.137E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177378448898E+04 0.29610E-01 -0.41141E+01 1392 0.913E+00 0.133E+00
DAV: 2 -0.177386166746E+04 -0.77178E-01 -0.88261E-01 1600 0.123E+00 0.645E-01
DAV: 3 -0.177385458726E+04 0.70802E-02 -0.18524E-02 1632 0.245E-01 0.407E-01
DAV: 4 -0.177384840123E+04 0.61860E-02 -0.14381E-02 1880 0.329E-01 0.208E-01
DAV: 5 -0.177384735057E+04 0.10507E-02 -0.14164E-02 1624 0.197E-01 0.176E-01
DAV: 6 -0.177384664244E+04 0.70813E-03 -0.25177E-03 1624 0.864E-02 0.141E-01
DAV: 7 -0.177384575443E+04 0.88801E-03 -0.41989E-04 1744 0.654E-02 0.104E-01
DAV: 8 -0.177384341095E+04 0.23435E-02 -0.25434E-03 2400 0.225E-01 0.748E-02
DAV: 9 -0.177384307720E+04 0.33375E-03 -0.30394E-03 1624 0.102E-01 0.723E-02
DAV: 10 -0.177384301177E+04 0.65426E-04 -0.10583E-03 1664 0.587E-02 0.634E-02
DAV: 11 -0.177384251649E+04 0.49528E-03 -0.74392E-04 1848 0.999E-02 0.362E-02
DAV: 12 -0.177384231954E+04 0.19695E-03 -0.59875E-04 1824 0.687E-02 0.300E-02
DAV: 13 -0.177384225228E+04 0.67255E-04 -0.35964E-04 1640 0.437E-02 0.276E-02
DAV: 14 -0.177384219432E+04 0.57967E-04 -0.72160E-05 1600 0.301E-02 0.204E-02
DAV: 15 -0.177384212465E+04 0.69666E-04 -0.73055E-05 1688 0.424E-02 0.125E-02
DAV: 16 -0.177384209345E+04 0.31202E-04 -0.13012E-04 1792 0.386E-02 0.107E-02
DAV: 17 -0.177384209457E+04 -0.11217E-05 -0.12690E-04 1616 0.221E-02 0.148E-02
DAV: 18 -0.177384209030E+04 0.42656E-05 -0.13194E-05 1048 0.845E-03
56 F= -.17738421E+04 E0= -.17739221E+04 d E =-.279994E-01
trial-energy change: -0.027999 1 .order -0.031902 -0.072845 0.009041
step: 0.3750(harm= 0.3907) dis= 0.01538 next Energy= -1773.842763 (dE=-0.287E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177384125100E+04 0.84357E-03 -0.87781E-01 1408 0.133E+00 0.194E-01
DAV: 2 -0.177384292944E+04 -0.16784E-02 -0.18865E-02 1600 0.179E-01 0.938E-02
DAV: 3 -0.177384280435E+04 0.12509E-03 -0.36642E-04 1632 0.303E-02 0.584E-02
DAV: 4 -0.177384274202E+04 0.62339E-04 -0.38094E-04 1640 0.359E-02 0.295E-02
DAV: 5 -0.177384273916E+04 0.28517E-05 -0.23755E-04 1640 0.185E-02 0.205E-02
DAV: 6 -0.177384273549E+04 0.36758E-05 -0.25168E-05 1000 0.751E-03
57 F= -.17738427E+04 E0= -.17739222E+04 d E =-.286446E-01
curvature: -1.44 expect dE=-0.262E+00 dE for cont linesearch -0.597E-06
trial: gam= 1.00596 g(F)= 0.182E+00 g(S)= 0.000E+00 ort = 0.752E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.157E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177382888153E+04 0.13858E-01 -0.33451E+01 1392 0.824E+00 0.120E+00
DAV: 2 -0.177389243350E+04 -0.63552E-01 -0.71437E-01 1600 0.110E+00 0.578E-01
DAV: 3 -0.177388744170E+04 0.49918E-02 -0.13705E-02 1632 0.194E-01 0.360E-01
DAV: 4 -0.177388437340E+04 0.30683E-02 -0.12483E-02 1664 0.245E-01 0.150E-01
DAV: 5 -0.177388436754E+04 0.58592E-05 -0.66091E-03 1624 0.121E-01 0.130E-01
DAV: 6 -0.177388420126E+04 0.16628E-03 -0.84086E-04 1616 0.471E-02 0.973E-02
DAV: 7 -0.177388400079E+04 0.20047E-03 -0.20988E-04 1640 0.339E-02 0.591E-02
DAV: 8 -0.177388367481E+04 0.32597E-03 -0.21796E-04 2072 0.717E-02 0.313E-02
DAV: 9 -0.177388354409E+04 0.13073E-03 -0.42307E-04 1744 0.524E-02 0.354E-02
DAV: 10 -0.177388338594E+04 0.15814E-03 -0.19246E-04 1880 0.598E-02 0.268E-02
DAV: 11 -0.177388329475E+04 0.91189E-04 -0.23576E-04 1944 0.501E-02 0.213E-02
DAV: 12 -0.177388318740E+04 0.10735E-03 -0.38880E-05 1592 0.605E-02 0.152E-02
DAV: 13 -0.177388314042E+04 0.46979E-04 -0.20965E-04 1776 0.543E-02 0.116E-02
DAV: 14 -0.177388315619E+04 -0.15768E-04 -0.29007E-04 1616 0.307E-02 0.218E-02
DAV: 15 -0.177388315736E+04 -0.11671E-05 -0.28438E-05 1104 0.699E-03
58 F= -.17738832E+04 E0= -.17739476E+04 d E =-.404219E-01
trial-energy change: -0.040422 1 .order -0.040425 -0.067947 -0.012903
step: 0.4591(harm= 0.4591) dis= 0.02086 next Energy= -1773.884672 (dE=-0.419E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177388170472E+04 0.14515E-02 -0.18384E+00 1408 0.193E+00 0.283E-01
DAV: 2 -0.177388518249E+04 -0.34778E-02 -0.39309E-02 1600 0.259E-01 0.136E-01
DAV: 3 -0.177388489879E+04 0.28369E-03 -0.73961E-04 1632 0.462E-02 0.845E-02
DAV: 4 -0.177388470926E+04 0.18953E-03 -0.66912E-04 1712 0.616E-02 0.306E-02
DAV: 5 -0.177388471250E+04 -0.32347E-05 -0.35193E-04 1632 0.297E-02 0.321E-02
DAV: 6 -0.177388470227E+04 0.10229E-04 -0.40952E-05 1256 0.107E-02 0.244E-02
DAV: 7 -0.177388468856E+04 0.13709E-04 -0.12078E-05 1040 0.842E-03 0.159E-02
DAV: 8 -0.177388466416E+04 0.24392E-04 -0.27968E-05 1232 0.211E-02 0.106E-02
DAV: 9 -0.177388465948E+04 0.46890E-05 -0.42358E-05 1384 0.119E-02
59 F= -.17738847E+04 E0= -.17739465E+04 d E =-.419240E-01
curvature: -1.97 expect dE=-0.320E+00 dE for cont linesearch -0.224E-05
trial: gam= 0.83667 g(F)= 0.162E+00 g(S)= 0.000E+00 ort = 0.133E-02 (trialstep = 0.389E+00)
search vector abs. value= 0.126E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.177387757931E+04 0.70849E-02 -0.28256E+01 1392 0.759E+00 0.110E+00
DAV: 2 -0.177393123252E+04 -0.53653E-01 -0.60468E-01 1624 0.102E+00 0.533E-01
DAV: 3 -0.177392709052E+04 0.41420E-02 -0.11917E-02 1632 0.186E-01 0.335E-01
DAV: 4 -0.177392437477E+04 0.27157E-02 -0.94308E-03 1680 0.232E-01 0.140E-01
DAV: 5 -0.177392430347E+04 0.71300E-04 -0.57797E-03 1632 0.125E-01 0.126E-01
DAV: 6 -0.177392413879E+04 0.16468E-03 -0.88716E-04 1616 0.491E-02 0.979E-02
DAV: 7 -0.177392396190E+04 0.17689E-03 -0.14519E-04 1632 0.285E-02 0.673E-02
DAV: 8 -0.177392350285E+04 0.45905E-03 -0.19023E-04 2112 0.865E-02 0.353E-02
DAV: 9 -0.177392332826E+04 0.17460E-03 -0.46886E-04 1704 0.571E-02 0.375E-02
DAV: 10 -0.177392313224E+04 0.19602E-03 -0.26837E-04 1952 0.642E-02 0.306E-02
DAV: 11 -0.177392295630E+04 0.17594E-03 -0.12766E-04 1776 0.605E-02 0.234E-02
DAV: 12 -0.177392264056E+04 0.31574E-03 -0.25087E-04 2320 0.127E-01 0.208E-02
DAV: 13 -0.177392264921E+04 -0.86426E-05 -0.10763E-03 1624 0.673E-02 0.221E-02
DAV: 14 -0.177392265767E+04 -0.84599E-05 -0.23838E-04 1600 0.242E-02 0.321E-02
DAV: 15 -0.177392265798E+04 -0.31671E-06 -0.15853E-05 960 0.547E-03