Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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 H
POSCAR found : 4 types and 424 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 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.646246405521E+04 0.64625E+04 -0.51717E+05 1704 0.107E+03
DAV: 2 -0.189974849427E+04 -0.83622E+04 -0.81075E+04 2070 0.271E+02
DAV: 3 -0.269467160229E+04 -0.79492E+03 -0.79038E+03 2058 0.891E+01
DAV: 4 -0.271217492136E+04 -0.17503E+02 -0.17453E+02 2058 0.142E+01
DAV: 5 -0.271266981408E+04 -0.49489E+00 -0.49437E+00 2112 0.218E+00 0.114E+02
DAV: 6 -0.244581615517E+04 0.26685E+03 -0.93320E+02 1905 0.299E+01 0.552E+01
DAV: 7 -0.243296867335E+04 0.12847E+02 -0.54434E+01 2175 0.750E+00 0.247E+01
DAV: 8 -0.242937201413E+04 0.35967E+01 -0.90546E+00 2067 0.388E+00 0.971E+00
DAV: 9 -0.242888021976E+04 0.49179E+00 -0.18901E+00 2058 0.176E+00 0.186E+00
DAV: 10 -0.242896814574E+04 -0.87926E-01 -0.27511E-01 2040 0.715E-01 0.120E+00
DAV: 11 -0.242899015622E+04 -0.22010E-01 -0.71021E-02 2103 0.411E-01 0.620E-01
DAV: 12 -0.242900061448E+04 -0.10458E-01 -0.28185E-02 1995 0.280E-01 0.268E-01
DAV: 13 -0.242900035024E+04 0.26425E-03 -0.13277E-02 2121 0.190E-01 0.169E-01
DAV: 14 -0.242899959848E+04 0.75176E-03 -0.47679E-03 2049 0.112E-01 0.995E-02
DAV: 15 -0.242899889682E+04 0.70166E-03 -0.76125E-04 2058 0.690E-02 0.557E-02
DAV: 16 -0.242899837514E+04 0.52168E-03 -0.47645E-04 2247 0.719E-02 0.309E-02
DAV: 17 -0.242899831355E+04 0.61593E-04 -0.81527E-04 2085 0.464E-02 0.312E-02
DAV: 18 -0.242899830426E+04 0.92911E-05 -0.14289E-04 2085 0.153E-02 0.266E-02
DAV: 19 -0.242899829126E+04 0.12995E-04 -0.20014E-05 1491 0.830E-03 0.159E-02
DAV: 20 -0.242899829194E+04 -0.67710E-06 -0.46952E-05 1941 0.113E-02
1 F= -.24289983E+04 E0= -.24290067E+04 d E =-.242900E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.328E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.328E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881477338E+04 0.18352E+00 -0.38729E+01 1704 0.754E+00 0.271E+00
DAV: 2 -0.242889639853E+04 -0.81625E-01 -0.13835E+00 2085 0.134E+00 0.112E+00
DAV: 3 -0.242886677140E+04 0.29627E-01 -0.95119E-02 2094 0.444E-01 0.658E-01
DAV: 4 -0.242885560716E+04 0.11164E-01 -0.57772E-02 2085 0.351E-01 0.363E-01
DAV: 5 -0.242884924653E+04 0.63606E-02 -0.25170E-02 2067 0.250E-01 0.253E-01
DAV: 6 -0.242884598282E+04 0.32637E-02 -0.94885E-03 2058 0.144E-01 0.332E-01
DAV: 7 -0.242885013435E+04 -0.41515E-02 -0.21964E-03 2139 0.925E-02 0.308E-01
DAV: 8 -0.242885259900E+04 -0.24647E-02 -0.42458E-03 2481 0.120E-01 0.281E-01
DAV: 9 -0.242885553846E+04 -0.29395E-02 -0.32041E-03 2436 0.146E-01 0.279E-01
DAV: 10 -0.242885870041E+04 -0.31620E-02 -0.36245E-03 2157 0.123E-01 0.313E-01
DAV: 11 -0.242885790341E+04 0.79701E-03 -0.17648E-03 1977 0.484E-02 0.302E-01
DAV: 12 -0.242885549176E+04 0.24116E-02 -0.51866E-04 2706 0.850E-02 0.279E-01
DAV: 13 -0.242884100247E+04 0.14489E-01 -0.72563E-03 2859 0.375E-01 0.490E-01
DAV: 14 -0.242884770568E+04 -0.67032E-02 -0.80993E-03 2049 0.132E-01 0.262E-01
DAV: 15 -0.242885634443E+04 -0.86387E-02 -0.80916E-03 2931 0.347E-01 0.197E-01
DAV: 16 -0.242885876958E+04 -0.24252E-02 -0.12416E-02 1959 0.994E-02 0.289E-01
DAV: 17 -0.242886194517E+04 -0.31756E-02 -0.64174E-04 2796 0.911E-02 0.323E-01
DAV: 18 -0.242886859603E+04 -0.66509E-02 -0.18598E-03 2436 0.159E-01 0.371E-01
DAV: 19 -0.242887712448E+04 -0.85284E-02 -0.48971E-03 2346 0.166E-01 0.452E-01
DAV: 20 -0.242887353242E+04 0.35921E-02 -0.32622E-03 2013 0.800E-02 0.467E-01
DAV: 21 -0.242887294226E+04 0.59016E-03 -0.27481E-04 2112 0.175E-02 0.458E-01
DAV: 22 -0.242887274006E+04 0.20220E-03 -0.25578E-05 1716 0.645E-03 0.453E-01
DAV: 23 -0.242887320277E+04 -0.46271E-03 -0.26578E-06 1365 0.804E-03 0.455E-01
DAV: 24 -0.242886910658E+04 0.40962E-02 -0.22188E-04 2445 0.732E-02 0.424E-01
DAV: 25 -0.242886494751E+04 0.41591E-02 -0.11323E-03 2427 0.883E-02 0.381E-01
DAV: 26 -0.242886676039E+04 -0.18129E-02 -0.60938E-04 2022 0.402E-02 0.376E-01
DAV: 27 -0.242886561387E+04 0.11465E-02 -0.48761E-05 1896 0.251E-02 0.369E-01
DAV: 28 -0.242886424133E+04 0.13725E-02 -0.16185E-04 2472 0.330E-02 0.350E-01
DAV: 29 -0.242886393378E+04 0.30755E-03 -0.30098E-04 1977 0.183E-02 0.325E-01
DAV: 30 -0.242885836220E+04 0.55716E-02 -0.12529E-03 3048 0.148E-01 0.250E-01
DAV: 31 -0.242885000922E+04 0.83530E-02 -0.87744E-03 2814 0.311E-01 0.197E-01
DAV: 32 -0.242885105368E+04 -0.10445E-02 -0.11419E-02 1896 0.918E-02 0.189E-01
DAV: 33 -0.242885094744E+04 0.10624E-03 -0.14248E-04 2067 0.119E-02 0.191E-01
DAV: 34 -0.242885091366E+04 0.33783E-04 -0.13303E-05 1365 0.407E-03 0.193E-01
DAV: 35 -0.242885118224E+04 -0.26859E-03 -0.19934E-06 1455 0.109E-02 0.189E-01
DAV: 36 -0.242885141250E+04 -0.23026E-03 -0.24375E-05 1698 0.103E-02 0.187E-01
DAV: 37 -0.242885668283E+04 -0.52703E-02 -0.21206E-03 2994 0.241E-01 0.172E-01
DAV: 38 -0.242885815052E+04 -0.14677E-02 -0.58045E-03 1968 0.680E-02 0.201E-01
DAV: 39 -0.242885609945E+04 0.20511E-02 -0.38124E-04 2166 0.713E-02 0.187E-01
DAV: 40 -0.242885499929E+04 0.11002E-02 -0.61676E-04 2148 0.464E-02 0.172E-01
DAV: 41 -0.242885474314E+04 0.25615E-03 -0.22776E-04 2031 0.183E-02 0.170E-01
DAV: 42 -0.242885480916E+04 -0.66017E-04 -0.10978E-05 1293 0.458E-03 0.170E-01
DAV: 43 -0.242885474689E+04 0.62267E-04 -0.35745E-06 1068 0.278E-03 0.171E-01
DAV: 44 -0.242885425883E+04 0.48806E-03 -0.79965E-05 2067 0.184E-02 0.175E-01
DAV: 45 -0.242885389645E+04 0.36238E-03 -0.94698E-05 2022 0.159E-02 0.183E-01
DAV: 46 -0.242885463167E+04 -0.73522E-03 -0.31669E-05 2013 0.283E-02 0.182E-01
DAV: 47 -0.242885534906E+04 -0.71739E-03 -0.14948E-04 2274 0.292E-02 0.195E-01
DAV: 48 -0.242885519577E+04 0.15329E-03 -0.10783E-04 1950 0.106E-02 0.201E-01
DAV: 49 -0.242885519953E+04 -0.37549E-05 -0.40380E-06 1050 0.205E-03
2 F= -.24288552E+04 E0= -.24288654E+04 d E =0.143092E+00
trial-energy change: 0.143092 1 .order 0.144868 -0.328170 0.617905
step: 0.3494(harm= 0.3469) dis= 0.00609 next Energy= -2429.055705 (dE=-0.574E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903574678E+04 -0.18055E+00 -0.16389E+01 1704 0.492E+00 0.175E+00
DAV: 2 -0.242907173945E+04 -0.35993E-01 -0.57498E-01 2067 0.859E-01 0.733E-01
DAV: 3 -0.242906083774E+04 0.10902E-01 -0.36306E-02 2094 0.265E-01 0.432E-01
DAV: 4 -0.242905726580E+04 0.35719E-02 -0.21930E-02 2085 0.200E-01 0.241E-01
DAV: 5 -0.242905613399E+04 0.11318E-02 -0.93496E-03 2058 0.124E-01 0.110E-01
DAV: 6 -0.242905591321E+04 0.22078E-03 -0.22029E-03 2058 0.775E-02 0.823E-02
DAV: 7 -0.242905580778E+04 0.10543E-03 -0.45336E-04 2040 0.356E-02 0.574E-02
DAV: 8 -0.242905569930E+04 0.10848E-03 -0.96819E-05 2067 0.257E-02 0.267E-02
DAV: 9 -0.242905563938E+04 0.59918E-04 -0.79026E-05 2139 0.318E-02 0.133E-02
DAV: 10 -0.242905563754E+04 0.18357E-05 -0.15068E-04 2058 0.219E-02 0.146E-02
DAV: 11 -0.242905563877E+04 -0.12299E-05 -0.44222E-05 1626 0.806E-03
3 F= -.24290556E+04 E0= -.24290646E+04 d E =-.573468E-01
curvature: -0.17 expect dE=-0.114E-01 dE for cont linesearch -0.196E-05
trial: gam= 0.20544 g(F)= 0.655E-01 g(S)= 0.000E+00 ort =-0.193E-02 (trialstep = 0.870E+00)
search vector abs. value= 0.786E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906116933E+04 -0.55318E-02 -0.79613E+00 1704 0.345E+00 0.941E-01
DAV: 2 -0.242907618524E+04 -0.15016E-01 -0.21922E-01 2067 0.525E-01 0.415E-01
DAV: 3 -0.242907333035E+04 0.28549E-02 -0.16042E-02 2148 0.141E-01 0.258E-01
DAV: 4 -0.242907256765E+04 0.76270E-03 -0.93371E-03 2085 0.888E-02 0.159E-01
DAV: 5 -0.242907216220E+04 0.40545E-03 -0.24786E-03 2076 0.596E-02 0.517E-02
DAV: 6 -0.242907217136E+04 -0.91568E-05 -0.59442E-04 2058 0.359E-02 0.386E-02
DAV: 7 -0.242907215862E+04 0.12736E-04 -0.16543E-04 2040 0.175E-02 0.268E-02
DAV: 8 -0.242907214346E+04 0.15162E-04 -0.24815E-05 1572 0.867E-03 0.150E-02
DAV: 9 -0.242907212878E+04 0.14686E-04 -0.16464E-05 1536 0.112E-02 0.566E-03
DAV: 10 -0.242907212409E+04 0.46860E-05 -0.18310E-05 1626 0.107E-02
4 F= -.24290721E+04 E0= -.24290817E+04 d E =-.164853E-01
trial-energy change: -0.016485 1 .order -0.016320 -0.056627 0.023987
step: 0.6133(harm= 0.6111) dis= 0.00492 next Energy= -2429.075658 (dE=-0.200E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907474574E+04 -0.26170E-02 -0.69298E-01 1716 0.102E+00 0.279E-01
DAV: 2 -0.242907600856E+04 -0.12628E-02 -0.18998E-02 2058 0.155E-01 0.122E-01
DAV: 3 -0.242907576649E+04 0.24207E-03 -0.14533E-03 2130 0.422E-02 0.762E-02
DAV: 4 -0.242907569294E+04 0.73550E-04 -0.74037E-04 2085 0.261E-02 0.462E-02
DAV: 5 -0.242907565823E+04 0.34714E-04 -0.22661E-04 2076 0.169E-02 0.155E-02
DAV: 6 -0.242907565869E+04 -0.46147E-06 -0.46049E-05 1914 0.101E-02
5 F= -.24290757E+04 E0= -.24290850E+04 d E =-.200199E-01
curvature: -0.37 expect dE=-0.167E-01 dE for cont linesearch -0.632E-07
trial: gam= 0.68116 g(F)= 0.453E-01 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.788E+00)
search vector abs. value= 0.816E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907926851E+04 -0.36103E-02 -0.63052E+00 1704 0.309E+00 0.753E-01
DAV: 2 -0.242909076856E+04 -0.11500E-01 -0.15915E-01 2049 0.448E-01 0.336E-01
DAV: 3 -0.242908889866E+04 0.18699E-02 -0.90813E-03 2103 0.104E-01 0.209E-01
DAV: 4 -0.242908839379E+04 0.50486E-03 -0.60406E-03 2094 0.761E-02 0.134E-01
DAV: 5 -0.242908813793E+04 0.25586E-03 -0.20342E-03 2067 0.495E-02 0.432E-02
DAV: 6 -0.242908814629E+04 -0.83537E-05 -0.37704E-04 2067 0.273E-02 0.312E-02
DAV: 7 -0.242908814443E+04 0.18599E-05 -0.84916E-05 2022 0.122E-02
6 F= -.24290881E+04 E0= -.24290977E+04 d E =-.124857E-01
trial-energy change: -0.012486 1 .order -0.012300 -0.035655 0.011055
step: 0.6046(harm= 0.6012) dis= 0.00413 next Energy= -2429.089427 (dE=-0.138E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908895406E+04 -0.80777E-03 -0.33984E-01 1704 0.717E-01 0.169E-01
DAV: 2 -0.242908953562E+04 -0.58157E-03 -0.84260E-03 2049 0.103E-01 0.783E-02
DAV: 3 -0.242908942726E+04 0.10836E-03 -0.41877E-04 2103 0.231E-02 0.486E-02
DAV: 4 -0.242908939749E+04 0.29771E-04 -0.32636E-04 2085 0.180E-02 0.323E-02
DAV: 5 -0.242908938188E+04 0.15615E-04 -0.13245E-04 2049 0.110E-02 0.107E-02
DAV: 6 -0.242908938260E+04 -0.71921E-06 -0.17499E-05 1221 0.569E-03
7 F= -.24290894E+04 E0= -.24290989E+04 d E =-.137239E-01
curvature: -0.54 expect dE=-0.123E-01 dE for cont linesearch -0.410E-07
trial: gam= 0.49833 g(F)= 0.227E-01 g(S)= 0.000E+00 ort =-0.786E-04 (trialstep = 0.751E+00)
search vector abs. value= 0.429E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909092672E+04 -0.15448E-02 -0.25537E+00 1704 0.195E+00 0.463E-01
DAV: 2 -0.242909613228E+04 -0.52056E-02 -0.67183E-02 2058 0.292E-01 0.222E-01
DAV: 3 -0.242909540350E+04 0.72878E-03 -0.25079E-03 2130 0.647E-02 0.136E-01
DAV: 4 -0.242909520601E+04 0.19749E-03 -0.24484E-03 2085 0.511E-02 0.894E-02
DAV: 5 -0.242909510707E+04 0.98939E-04 -0.11441E-03 2121 0.330E-02 0.343E-02
DAV: 6 -0.242909510343E+04 0.36394E-05 -0.16986E-04 2049 0.177E-02 0.253E-02
DAV: 7 -0.242909509899E+04 0.44402E-05 -0.61241E-05 1986 0.106E-02
8 F= -.24290951E+04 E0= -.24291049E+04 d E =-.571639E-02
trial-energy change: -0.005716 1 .order -0.005671 -0.017046 0.005704
step: 0.5644(harm= 0.5627) dis= 0.00289 next Energy= -2429.095807 (dE=-0.642E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909556435E+04 -0.46092E-03 -0.15744E-01 1704 0.484E-01 0.113E-01
DAV: 2 -0.242909586523E+04 -0.30088E-03 -0.41162E-03 2058 0.726E-02 0.562E-02
DAV: 3 -0.242909581678E+04 0.48448E-04 -0.15361E-04 2115 0.159E-02 0.346E-02
DAV: 4 -0.242909580316E+04 0.13615E-04 -0.15242E-04 2058 0.129E-02 0.222E-02
DAV: 5 -0.242909579651E+04 0.66527E-05 -0.63724E-05 1437 0.772E-03
9 F= -.24290958E+04 E0= -.24291056E+04 d E =-.641391E-02
curvature: -0.53 expect dE=-0.734E-02 dE for cont linesearch -0.118E-06
trial: gam= 0.61117 g(F)= 0.138E-01 g(S)= 0.000E+00 ort =-0.977E-04 (trialstep = 0.714E+00)
search vector abs. value= 0.297E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909910657E+04 -0.33034E-02 -0.15162E+00 1704 0.149E+00 0.304E-01
DAV: 2 -0.242910211164E+04 -0.30051E-02 -0.36135E-02 2049 0.211E-01 0.155E-01
DAV: 3 -0.242910178990E+04 0.32174E-03 -0.10087E-03 2103 0.423E-02 0.959E-02
DAV: 4 -0.242910170361E+04 0.86299E-04 -0.10217E-03 2049 0.359E-02 0.556E-02
DAV: 5 -0.242910167367E+04 0.29940E-04 -0.46163E-04 2112 0.202E-02 0.246E-02
DAV: 6 -0.242910167213E+04 0.15379E-05 -0.64346E-05 1860 0.107E-02
10 F= -.24291017E+04 E0= -.24291115E+04 d E =-.587562E-02
trial-energy change: -0.005876 1 .order -0.005860 -0.009800 -0.001920
step: 0.8877(harm= 0.8877) dis= 0.00442 next Energy= -2429.101890 (dE=-0.609E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910174327E+04 -0.69607E-04 -0.90062E-02 1716 0.364E-01 0.780E-02
DAV: 2 -0.242910193264E+04 -0.18937E-03 -0.22094E-03 2049 0.521E-02 0.375E-02
DAV: 3 -0.242910191459E+04 0.18059E-04 -0.50288E-05 1851 0.104E-02 0.229E-02
DAV: 4 -0.242910191069E+04 0.38945E-05 -0.64352E-05 1941 0.987E-03
11 F= -.24291019E+04 E0= -.24291118E+04 d E =-.611418E-02
curvature: -0.96 expect dE=-0.163E-01 dE for cont linesearch -0.155E-05
trial: gam= 1.22790 g(F)= 0.169E-01 g(S)= 0.000E+00 ort =-0.219E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.612E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910516538E+04 -0.32508E-02 -0.77639E-01 1704 0.107E+00 0.227E-01
DAV: 2 -0.242910660886E+04 -0.14435E-02 -0.17879E-02 2040 0.147E-01 0.108E-01
DAV: 3 -0.242910645924E+04 0.14962E-03 -0.65789E-04 2085 0.292E-02 0.685E-02
DAV: 4 -0.242910641334E+04 0.45904E-04 -0.50313E-04 2148 0.244E-02 0.445E-02
DAV: 5 -0.242910638975E+04 0.23589E-04 -0.26149E-04 2076 0.164E-02 0.155E-02
DAV: 6 -0.242910638919E+04 0.56412E-06 -0.36274E-05 1635 0.822E-03
12 F= -.24291064E+04 E0= -.24291166E+04 d E =-.447850E-02
trial-energy change: -0.004478 1 .order -0.004456 -0.006060 -0.002853
step: 0.6865(harm= 0.6865) dis= 0.00613 next Energy= -2429.107636 (dE=-0.573E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910662494E+04 -0.23519E-03 -0.61381E-01 1704 0.947E-01 0.203E-01
DAV: 2 -0.242910778390E+04 -0.11590E-02 -0.14228E-02 2049 0.131E-01 0.952E-02
DAV: 3 -0.242910766373E+04 0.12017E-03 -0.52365E-04 2085 0.261E-02 0.605E-02
DAV: 4 -0.242910762634E+04 0.37385E-04 -0.42210E-04 2193 0.223E-02 0.404E-02
DAV: 5 -0.242910760273E+04 0.23613E-04 -0.21404E-04 2094 0.153E-02 0.138E-02
DAV: 6 -0.242910760095E+04 0.17776E-05 -0.33293E-05 1680 0.831E-03
13 F= -.24291076E+04 E0= -.24291183E+04 d E =-.569026E-02
curvature: -1.26 expect dE=-0.146E-01 dE for cont linesearch -0.499E-06
trial: gam= 0.69892 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.428E+00)
search vector abs. value= 0.413E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910970358E+04 -0.21008E-02 -0.65263E-01 1704 0.973E-01 0.205E-01
DAV: 2 -0.242911093205E+04 -0.12285E-02 -0.15582E-02 2040 0.137E-01 0.107E-01
DAV: 3 -0.242911078858E+04 0.14347E-03 -0.65757E-04 2094 0.293E-02 0.682E-02
DAV: 4 -0.242911074936E+04 0.39223E-04 -0.54833E-04 2202 0.238E-02 0.454E-02
DAV: 5 -0.242911072134E+04 0.28019E-04 -0.26384E-04 2103 0.153E-02 0.150E-02
DAV: 6 -0.242911071991E+04 0.14319E-05 -0.37413E-05 1698 0.879E-03
14 F= -.24291107E+04 E0= -.24291219E+04 d E =-.311896E-02
trial-energy change: -0.003119 1 .order -0.003140 -0.004918 -0.001363
step: 0.5920(harm= 0.5920) dis= 0.00463 next Energy= -2429.111002 (dE=-0.340E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911082216E+04 -0.10082E-03 -0.96012E-02 1716 0.373E-01 0.807E-02
DAV: 2 -0.242911100621E+04 -0.18404E-03 -0.23257E-03 2049 0.532E-02 0.409E-02
DAV: 3 -0.242911098375E+04 0.22455E-04 -0.10171E-04 2040 0.117E-02 0.264E-02
DAV: 4 -0.242911097577E+04 0.79812E-05 -0.85399E-05 1635 0.992E-03
15 F= -.24291110E+04 E0= -.24291225E+04 d E =-.337482E-02
curvature: -1.06 expect dE=-0.686E-02 dE for cont linesearch -0.225E-08
trial: gam= 0.52690 g(F)= 0.645E-02 g(S)= 0.000E+00 ort = 0.935E-05 (trialstep = 0.461E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911264838E+04 -0.16646E-02 -0.27942E-01 1704 0.644E-01 0.149E-01
DAV: 2 -0.242911318334E+04 -0.53496E-03 -0.68215E-03 2058 0.917E-02 0.740E-02
DAV: 3 -0.242911311714E+04 0.66201E-04 -0.25355E-04 2085 0.197E-02 0.455E-02
DAV: 4 -0.242911310339E+04 0.13743E-04 -0.25565E-04 2148 0.170E-02 0.304E-02
DAV: 5 -0.242911309288E+04 0.10517E-04 -0.13113E-04 1824 0.102E-02 0.113E-02
DAV: 6 -0.242911309238E+04 0.49772E-06 -0.15546E-05 1311 0.554E-03
16 F= -.24291131E+04 E0= -.24291249E+04 d E =-.211661E-02
trial-energy change: -0.002117 1 .order -0.002109 -0.002976 -0.001243
step: 0.7913(harm= 0.7913) dis= 0.00342 next Energy= -2429.113531 (dE=-0.256E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911329334E+04 -0.20047E-03 -0.14419E-01 1704 0.463E-01 0.108E-01
DAV: 2 -0.242911357790E+04 -0.28456E-03 -0.35550E-03 2058 0.662E-02 0.528E-02
DAV: 3 -0.242911354316E+04 0.34743E-04 -0.12991E-04 2094 0.145E-02 0.323E-02
DAV: 4 -0.242911353633E+04 0.68270E-05 -0.13858E-04 2040 0.123E-02 0.225E-02
DAV: 5 -0.242911353020E+04 0.61281E-05 -0.67632E-05 1491 0.769E-03
17 F= -.24291135E+04 E0= -.24291253E+04 d E =-.255443E-02
curvature: -1.10 expect dE=-0.773E-02 dE for cont linesearch -0.194E-06
trial: gam= 1.10400 g(F)= 0.704E-02 g(S)= 0.000E+00 ort =-0.563E-04 (trialstep = 0.328E+00)
search vector abs. value= 0.288E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911501852E+04 -0.14822E-02 -0.22378E-01 1704 0.573E-01 0.121E-01
DAV: 2 -0.242911543380E+04 -0.41528E-03 -0.51564E-03 2040 0.789E-02 0.641E-02
DAV: 3 -0.242911539352E+04 0.40275E-04 -0.23456E-04 2121 0.167E-02 0.416E-02
DAV: 4 -0.242911538442E+04 0.90990E-05 -0.22352E-04 2121 0.136E-02 0.290E-02
DAV: 5 -0.242911537630E+04 0.81273E-05 -0.94637E-05 1770 0.941E-03
18 F= -.24291154E+04 E0= -.24291273E+04 d E =-.184610E-02
trial-energy change: -0.001846 1 .order -0.001832 -0.002292 -0.001372
step: 0.8178(harm= 0.8178) dis= 0.00411 next Energy= -2429.116385 (dE=-0.285E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911563897E+04 -0.25454E-03 -0.49789E-01 1704 0.855E-01 0.182E-01
DAV: 2 -0.242911656555E+04 -0.92658E-03 -0.11511E-02 2040 0.118E-01 0.953E-02
DAV: 3 -0.242911647505E+04 0.90494E-04 -0.52514E-04 2121 0.251E-02 0.619E-02
DAV: 4 -0.242911645344E+04 0.21614E-04 -0.50711E-04 2166 0.207E-02 0.434E-02
DAV: 5 -0.242911643320E+04 0.20243E-04 -0.21243E-04 2094 0.145E-02 0.132E-02
DAV: 6 -0.242911643282E+04 0.38091E-06 -0.29102E-05 1554 0.763E-03
19 F= -.24291164E+04 E0= -.24291287E+04 d E =-.290261E-02
curvature: -1.68 expect dE=-0.123E-01 dE for cont linesearch -0.412E-06
trial: gam= 1.00107 g(F)= 0.728E-02 g(S)= 0.000E+00 ort = 0.839E-04 (trialstep = 0.338E+00)
search vector abs. value= 0.363E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911783054E+04 -0.13973E-02 -0.32147E-01 1704 0.686E-01 0.145E-01
DAV: 2 -0.242911842656E+04 -0.59601E-03 -0.76199E-03 2049 0.956E-02 0.777E-02
DAV: 3 -0.242911836326E+04 0.63295E-04 -0.56051E-04 2103 0.222E-02 0.531E-02
DAV: 4 -0.242911833242E+04 0.30841E-04 -0.31569E-04 2085 0.161E-02 0.335E-02
DAV: 5 -0.242911830220E+04 0.30220E-04 -0.11601E-04 2022 0.156E-02 0.134E-02
DAV: 6 -0.242911829118E+04 0.11016E-04 -0.41180E-05 1959 0.975E-03 0.138E-02
DAV: 7 -0.242911828766E+04 0.35260E-05 -0.94338E-06 1140 0.377E-03
20 F= -.24291183E+04 E0= -.24291318E+04 d E =-.185484E-02
trial-energy change: -0.001855 1 .order -0.001894 -0.002489 -0.001299
step: 0.7065(harm= 0.7065) dis= 0.00404 next Energy= -2429.119035 (dE=-0.260E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911842275E+04 -0.13156E-03 -0.38221E-01 1704 0.748E-01 0.162E-01
DAV: 2 -0.242911909244E+04 -0.66969E-03 -0.91207E-03 2049 0.105E-01 0.870E-02
DAV: 3 -0.242911897461E+04 0.11782E-03 -0.80142E-04 2148 0.283E-02 0.650E-02
DAV: 4 -0.242911886825E+04 0.10636E-03 -0.44672E-04 2238 0.232E-02 0.451E-02
DAV: 5 -0.242911864101E+04 0.22725E-03 -0.13845E-04 2256 0.309E-02 0.465E-02
DAV: 6 -0.242911885504E+04 -0.21404E-03 -0.99710E-05 2346 0.295E-02 0.313E-02
DAV: 7 -0.242911897133E+04 -0.11629E-03 -0.22127E-04 2310 0.297E-02 0.233E-02
DAV: 8 -0.242911906581E+04 -0.94476E-04 -0.18023E-04 2346 0.322E-02 0.214E-02
DAV: 9 -0.242911911959E+04 -0.53780E-04 -0.12320E-04 2139 0.258E-02 0.200E-02
DAV: 10 -0.242911914560E+04 -0.26017E-04 -0.77841E-05 2004 0.151E-02 0.243E-02
DAV: 11 -0.242911914855E+04 -0.29462E-05 -0.13461E-05 1302 0.400E-03
21 F= -.24291191E+04 E0= -.24291313E+04 d E =-.271573E-02
curvature: -1.74 expect dE=-0.108E-01 dE for cont linesearch -0.248E-05
trial: gam= 0.84359 g(F)= 0.620E-02 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.412E+00)
search vector abs. value= 0.324E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912032191E+04 -0.11763E-02 -0.44739E-01 1704 0.806E-01 0.175E-01
DAV: 2 -0.242912113488E+04 -0.81296E-03 -0.10571E-02 2022 0.112E-01 0.902E-02
DAV: 3 -0.242912104005E+04 0.94824E-04 -0.76088E-04 2094 0.262E-02 0.624E-02
DAV: 4 -0.242912099344E+04 0.46615E-04 -0.46999E-04 2229 0.199E-02 0.410E-02
DAV: 5 -0.242912093246E+04 0.60977E-04 -0.18552E-04 2049 0.195E-02 0.189E-02
DAV: 6 -0.242912090789E+04 0.24572E-04 -0.72573E-05 2013 0.131E-02 0.197E-02
DAV: 7 -0.242912090998E+04 -0.20864E-05 -0.16586E-05 1311 0.416E-03
22 F= -.24291209E+04 E0= -.24291347E+04 d E =-.176143E-02
trial-energy change: -0.001761 1 .order -0.001871 -0.002633 -0.001110
step: 0.7119(harm= 0.7119) dis= 0.00390 next Energy= -2429.121425 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912094243E+04 -0.34542E-04 -0.23799E-01 1704 0.588E-01 0.133E-01
DAV: 2 -0.242912133318E+04 -0.39075E-03 -0.56548E-03 2031 0.830E-02 0.687E-02
DAV: 3 -0.242912121670E+04 0.11648E-03 -0.49831E-04 2148 0.255E-02 0.560E-02
DAV: 4 -0.242912110175E+04 0.11495E-03 -0.30446E-04 2175 0.218E-02 0.440E-02
DAV: 5 -0.242912093835E+04 0.16340E-03 -0.77250E-05 2031 0.214E-02 0.483E-02
DAV: 6 -0.242912122413E+04 -0.28579E-03 -0.12113E-04 2463 0.432E-02 0.291E-02
DAV: 7 -0.242912134288E+04 -0.11875E-03 -0.41479E-04 2175 0.333E-02 0.233E-02
DAV: 8 -0.242912141858E+04 -0.75702E-04 -0.19340E-04 2238 0.268E-02 0.227E-02
DAV: 9 -0.242912146212E+04 -0.43535E-04 -0.34236E-05 1842 0.203E-02 0.181E-02
DAV: 10 -0.242912150164E+04 -0.39521E-04 -0.42796E-05 1986 0.240E-02 0.147E-02
DAV: 11 -0.242912154769E+04 -0.46053E-04 -0.84671E-05 2238 0.292E-02 0.156E-02
DAV: 12 -0.242912157593E+04 -0.28234E-04 -0.15230E-04 2004 0.143E-02 0.258E-02
DAV: 13 -0.242912157593E+04 -0.42055E-08 -0.48188E-06 1077 0.217E-03
23 F= -.24291216E+04 E0= -.24291327E+04 d E =-.242738E-02
curvature: -1.80 expect dE=-0.110E-01 dE for cont linesearch -0.944E-06
trial: gam= 1.01544 g(F)= 0.612E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.384E+00)
search vector abs. value= 0.398E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912268327E+04 -0.11073E-02 -0.47763E-01 1704 0.830E-01 0.169E-01
DAV: 2 -0.242912353202E+04 -0.84875E-03 -0.10582E-02 2004 0.114E-01 0.880E-02
DAV: 3 -0.242912343457E+04 0.97451E-04 -0.33239E-04 2067 0.263E-02 0.546E-02
DAV: 4 -0.242912335214E+04 0.82436E-04 -0.13580E-04 2067 0.255E-02 0.222E-02
DAV: 5 -0.242912331903E+04 0.33101E-04 -0.12250E-04 2148 0.197E-02 0.201E-02
DAV: 6 -0.242912330832E+04 0.10713E-04 -0.54875E-05 1941 0.947E-03 0.184E-02
DAV: 7 -0.242912329774E+04 0.10582E-04 -0.21237E-06 1131 0.337E-03 0.175E-02
DAV: 8 -0.242912334016E+04 -0.42425E-04 -0.34923E-06 1464 0.127E-02 0.212E-02
DAV: 9 -0.242912339384E+04 -0.53679E-04 -0.60694E-05 1995 0.213E-02 0.246E-02
DAV: 10 -0.242912342749E+04 -0.33647E-04 -0.10211E-04 2022 0.155E-02 0.239E-02
DAV: 11 -0.242912340073E+04 0.26756E-04 -0.31018E-05 1950 0.112E-02 0.231E-02
DAV: 12 -0.242912328995E+04 0.11078E-03 -0.89582E-05 2346 0.411E-02 0.376E-02
DAV: 13 -0.242912356875E+04 -0.27880E-03 -0.26484E-04 2751 0.108E-01 0.298E-02
DAV: 14 -0.242912368930E+04 -0.12054E-03 -0.68152E-04 1977 0.246E-02 0.438E-02
DAV: 15 -0.242912367959E+04 0.97062E-05 -0.97974E-05 1896 0.109E-02
24 F= -.24291237E+04 E0= -.24291340E+04 d E =-.210366E-02
trial-energy change: -0.002104 1 .order -0.001913 -0.002400 -0.001425
step: 0.5851(harm= 0.9450) dis= 0.00340 next Energy= -2429.124080 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912342012E+04 0.26918E-03 -0.12942E-01 1923 0.448E-01 0.123E-01
DAV: 2 -0.242912387108E+04 -0.45097E-03 -0.75608E-03 2058 0.101E-01 0.709E-02
DAV: 3 -0.242912378659E+04 0.84487E-04 -0.36994E-04 2067 0.213E-02 0.485E-02
DAV: 4 -0.242912371004E+04 0.76557E-04 -0.16242E-04 1959 0.149E-02 0.378E-02
DAV: 5 -0.242912355335E+04 0.15669E-03 -0.71062E-05 2031 0.228E-02 0.356E-02
DAV: 6 -0.242912366531E+04 -0.11196E-03 -0.30093E-05 1932 0.189E-02 0.308E-02
DAV: 7 -0.242912379270E+04 -0.12739E-03 -0.15704E-04 2319 0.304E-02 0.271E-02
DAV: 8 -0.242912393646E+04 -0.14376E-03 -0.23248E-04 2301 0.423E-02 0.276E-02
DAV: 9 -0.242912406028E+04 -0.12382E-03 -0.31001E-04 2310 0.375E-02 0.359E-02
DAV: 10 -0.242912405694E+04 0.33382E-05 -0.18374E-04 1959 0.142E-02 0.483E-02
DAV: 11 -0.242912398798E+04 0.68967E-04 -0.18545E-05 1698 0.184E-02 0.464E-02
DAV: 12 -0.242912440930E+04 -0.42132E-03 -0.25641E-04 2679 0.103E-01 0.741E-02
DAV: 13 -0.242912430155E+04 0.10775E-03 -0.25948E-04 1986 0.307E-02 0.863E-02
DAV: 14 -0.242912423498E+04 0.66569E-04 -0.28724E-05 1842 0.190E-02 0.804E-02
DAV: 15 -0.242912392399E+04 0.31099E-03 -0.43622E-04 2661 0.662E-02 0.651E-02
DAV: 16 -0.242912343469E+04 0.48929E-03 -0.14255E-03 2463 0.104E-01 0.832E-02
DAV: 17 -0.242912376495E+04 -0.33025E-03 -0.10139E-03 2013 0.470E-02 0.532E-02
DAV: 18 -0.242912389878E+04 -0.13384E-03 -0.27444E-04 2508 0.402E-02 0.470E-02
DAV: 19 -0.242912404333E+04 -0.14455E-03 -0.34409E-04 2472 0.532E-02 0.392E-02
DAV: 20 -0.242912413492E+04 -0.91587E-04 -0.33368E-04 2013 0.247E-02 0.514E-02
DAV: 21 -0.242912434349E+04 -0.20857E-03 -0.21690E-04 2580 0.527E-02 0.541E-02
DAV: 22 -0.242912454980E+04 -0.20631E-03 -0.46791E-04 2040 0.369E-02 0.685E-02
DAV: 23 -0.242912458293E+04 -0.33129E-04 -0.20117E-04 1923 0.146E-02 0.850E-02
DAV: 24 -0.242912458705E+04 -0.41193E-05 -0.29287E-06 1095 0.180E-03
25 F= -.24291246E+04 E0= -.24291343E+04 d E =-.301112E-02
curvature: -1.77 expect dE=-0.723E-02 dE for cont linesearch -0.280E-03
ZBRENT: increasing intervall
opt : 0.9870 next Energy= -2429.125113 (dE=-0.354E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912415710E+04 0.42583E-03 -0.52305E-01 1704 0.868E-01 0.195E-01
DAV: 2 -0.242912482047E+04 -0.66338E-03 -0.11968E-02 2031 0.130E-01 0.105E-01
DAV: 3 -0.242912466378E+04 0.15669E-03 -0.11589E-03 2049 0.450E-02 0.662E-02
DAV: 4 -0.242912454871E+04 0.11507E-03 -0.35347E-04 2148 0.260E-02 0.423E-02
DAV: 5 -0.242912443641E+04 0.11229E-03 -0.30255E-04 2031 0.255E-02 0.304E-02
DAV: 6 -0.242912435417E+04 0.82245E-04 -0.15820E-04 2148 0.244E-02 0.221E-02
DAV: 7 -0.242912431680E+04 0.37369E-04 -0.10923E-04 2013 0.161E-02 0.220E-02
DAV: 8 -0.242912430904E+04 0.77627E-05 -0.14479E-05 1356 0.448E-03
26 F= -.24291243E+04 E0= -.24291364E+04 d E =-.273311E-02
curvature: -3.33 expect dE=-0.296E-01 dE for cont linesearch -0.265E-04
trial: gam= 1.52276 g(F)= 0.891E-02 g(S)= 0.000E+00 ort =-0.563E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.995E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912518324E+04 -0.86644E-03 -0.31593E-01 1704 0.674E-01 0.132E-01
DAV: 2 -0.242912572266E+04 -0.53942E-03 -0.68592E-03 1986 0.911E-02 0.685E-02
DAV: 3 -0.242912562310E+04 0.99565E-04 -0.15667E-04 2067 0.228E-02 0.452E-02
DAV: 4 -0.242912544171E+04 0.18138E-03 -0.14538E-04 2346 0.368E-02 0.355E-02
DAV: 5 -0.242912540047E+04 0.41245E-04 -0.26189E-04 2013 0.186E-02 0.317E-02
DAV: 6 -0.242912541435E+04 -0.13883E-04 -0.20405E-05 1401 0.457E-03 0.325E-02
DAV: 7 -0.242912545816E+04 -0.43809E-04 -0.47208E-06 1329 0.796E-03 0.334E-02
DAV: 8 -0.242912579618E+04 -0.33802E-03 -0.38274E-04 2679 0.824E-02 0.541E-02
DAV: 9 -0.242912587213E+04 -0.75949E-04 -0.64744E-04 1932 0.203E-02 0.607E-02
DAV: 10 -0.242912586712E+04 0.50134E-05 -0.75724E-06 1464 0.317E-03
27 F= -.24291259E+04 E0= -.24291373E+04 d E =-.155808E-02
trial-energy change: -0.001558 1 .order -0.001361 -0.001625 -0.001096
step: 0.6196(harm= 0.6196) dis= 0.00513 next Energy= -2429.126803 (dE=-0.249E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912478661E+04 0.10855E-02 -0.13539E+00 1704 0.140E+00 0.286E-01
DAV: 2 -0.242912731666E+04 -0.25301E-02 -0.30720E-02 1986 0.194E-01 0.140E-01
DAV: 3 -0.242912714665E+04 0.17001E-03 -0.79201E-04 2067 0.378E-02 0.883E-02
DAV: 4 -0.242912697741E+04 0.16924E-03 -0.45644E-04 2121 0.443E-02 0.362E-02
DAV: 5 -0.242912690230E+04 0.75113E-04 -0.29343E-04 2148 0.288E-02 0.361E-02
DAV: 6 -0.242912687331E+04 0.28986E-04 -0.10997E-04 2031 0.130E-02 0.316E-02
DAV: 7 -0.242912687314E+04 0.16598E-06 -0.51058E-06 1131 0.239E-03
28 F= -.24291269E+04 E0= -.24291407E+04 d E =-.256411E-02
curvature: -3.83 expect dE=-0.241E-01 dE for cont linesearch -0.371E-04
trial: gam= 0.35055 g(F)= 0.629E-02 g(S)= 0.000E+00 ort = 0.981E-03 (trialstep = 0.285E+00)
search vector abs. value= 0.192E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912816983E+04 -0.12965E-02 -0.12400E-01 1704 0.427E-01 0.107E-01
DAV: 2 -0.242912833443E+04 -0.16460E-03 -0.31397E-03 2058 0.650E-02 0.559E-02
DAV: 3 -0.242912819606E+04 0.13837E-03 -0.15075E-04 2157 0.255E-02 0.450E-02
DAV: 4 -0.242912801933E+04 0.17674E-03 -0.13481E-04 2274 0.267E-02 0.460E-02
DAV: 5 -0.242912814159E+04 -0.12226E-03 -0.11297E-04 2058 0.159E-02 0.439E-02
DAV: 6 -0.242912826287E+04 -0.12128E-03 -0.19806E-04 2220 0.258E-02 0.318E-02
DAV: 7 -0.242912842333E+04 -0.16047E-03 -0.29520E-04 2319 0.418E-02 0.263E-02
DAV: 8 -0.242912854550E+04 -0.12217E-03 -0.32542E-04 2292 0.352E-02 0.342E-02
DAV: 9 -0.242912861214E+04 -0.66637E-04 -0.12208E-04 2022 0.219E-02 0.388E-02
DAV: 10 -0.242912865523E+04 -0.43096E-04 -0.38836E-05 1986 0.159E-02 0.391E-02
DAV: 11 -0.242912869506E+04 -0.39823E-04 -0.19451E-05 1680 0.145E-02 0.390E-02
DAV: 12 -0.242912868764E+04 0.74205E-05 -0.33058E-05 1779 0.659E-03
29 F= -.24291287E+04 E0= -.24291400E+04 d E =-.181449E-02
trial-energy change: -0.001814 1 .order -0.001476 -0.001895 -0.001057
step: 0.3720(harm= 0.6455) dis= 0.00117 next Energy= -2429.128857 (dE=-0.198E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912895918E+04 -0.26412E-03 -0.11391E-02 1716 0.130E-01 0.561E-02
DAV: 2 -0.242912891792E+04 0.41253E-04 -0.47835E-04 2202 0.298E-02 0.354E-02
DAV: 3 -0.242912889106E+04 0.26865E-04 -0.26353E-04 1986 0.175E-02 0.283E-02
DAV: 4 -0.242912886010E+04 0.30955E-04 -0.73750E-05 1716 0.120E-02 0.166E-02
DAV: 5 -0.242912881609E+04 0.44018E-04 -0.29648E-05 1797 0.145E-02 0.152E-02
DAV: 6 -0.242912880732E+04 0.87628E-05 -0.43007E-05 1923 0.745E-03
30 F= -.24291288E+04 E0= -.24291415E+04 d E =-.193418E-02
curvature: -0.39 expect dE=-0.112E-02 dE for cont linesearch -0.187E-03
ZBRENT: increasing intervall
opt : 0.5450 next Energy= -2429.129209 (dE=-0.234E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912911184E+04 -0.29576E-03 -0.45632E-02 1704 0.259E-01 0.628E-02
DAV: 2 -0.242912917574E+04 -0.63893E-04 -0.11225E-03 2058 0.387E-02 0.336E-02
DAV: 3 -0.242912913603E+04 0.39705E-04 -0.48611E-05 1959 0.140E-02 0.238E-02
DAV: 4 -0.242912906761E+04 0.68425E-04 -0.47899E-05 1806 0.208E-02 0.200E-02
DAV: 5 -0.242912905958E+04 0.80311E-05 -0.75665E-05 1995 0.937E-03
31 F= -.24291291E+04 E0= -.24291430E+04 d E =-.218643E-02
curvature: -0.85 expect dE=-0.286E-02 dE for cont linesearch -0.962E-04
ZBRENT: increasing intervall
opt : 0.8911 next Energy= -2429.129037 (dE=-0.216E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912869237E+04 0.37524E-03 -0.18230E-01 1704 0.518E-01 0.124E-01
DAV: 2 -0.242912901596E+04 -0.32359E-03 -0.45047E-03 2058 0.759E-02 0.638E-02
DAV: 3 -0.242912891985E+04 0.96109E-04 -0.13177E-04 2067 0.212E-02 0.426E-02
DAV: 4 -0.242912874208E+04 0.17777E-03 -0.14614E-04 2400 0.333E-02 0.367E-02
DAV: 5 -0.242912879436E+04 -0.52284E-04 -0.13537E-04 1923 0.128E-02 0.350E-02
DAV: 6 -0.242912883041E+04 -0.36049E-04 -0.41700E-05 1644 0.110E-02 0.290E-02
DAV: 7 -0.242912891975E+04 -0.89342E-04 -0.16704E-04 2130 0.248E-02 0.313E-02
DAV: 8 -0.242912901442E+04 -0.94665E-04 -0.19759E-04 2319 0.290E-02 0.398E-02
DAV: 9 -0.242912906753E+04 -0.53114E-04 -0.12634E-04 2004 0.227E-02 0.445E-02
DAV: 10 -0.242912908865E+04 -0.21118E-04 -0.56928E-05 1950 0.134E-02 0.472E-02
DAV: 11 -0.242912909128E+04 -0.26360E-05 -0.14117E-05 1275 0.410E-03
32 F= -.24291291E+04 E0= -.24291418E+04 d E =-.221814E-02
curvature: 0.20 expect dE= 0.203E-02 dE for cont linesearch 0.377E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6959 next Energy= -2429.129171 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912918505E+04 -0.96406E-04 -0.58003E-02 1704 0.292E-01 0.867E-02
DAV: 2 -0.242912924508E+04 -0.60021E-04 -0.15536E-03 2067 0.479E-02 0.441E-02
DAV: 3 -0.242912920373E+04 0.41340E-04 -0.22213E-04 2031 0.209E-02 0.289E-02
DAV: 4 -0.242912916518E+04 0.38555E-04 -0.92866E-05 1923 0.142E-02 0.228E-02
DAV: 5 -0.242912912163E+04 0.43553E-04 -0.49517E-05 1869 0.123E-02 0.219E-02
DAV: 6 -0.242912913951E+04 -0.17884E-04 -0.19455E-05 1518 0.599E-03 0.207E-02
DAV: 7 -0.242912917923E+04 -0.39724E-04 -0.12908E-05 1608 0.136E-02 0.184E-02
DAV: 8 -0.242912926465E+04 -0.85412E-04 -0.22975E-04 2373 0.360E-02 0.268E-02
DAV: 9 -0.242912931978E+04 -0.55136E-04 -0.21547E-04 2049 0.239E-02 0.379E-02
DAV: 10 -0.242912933464E+04 -0.14863E-04 -0.46311E-05 1860 0.948E-03 0.411E-02
DAV: 11 -0.242912934354E+04 -0.88992E-05 -0.39782E-06 1311 0.644E-03
33 F= -.24291293E+04 E0= -.24291412E+04 d E =-.247040E-02
curvature: -0.59 expect dE=-0.370E-02 dE for cont linesearch -0.943E-06
trial: gam= 1.11624 g(F)= 0.631E-02 g(S)= 0.000E+00 ort =-0.176E-03 (trialstep = 0.236E+00)
search vector abs. value= 0.298E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913035786E+04 -0.10232E-02 -0.14290E-01 1704 0.459E-01 0.104E-01
DAV: 2 -0.242913056769E+04 -0.20984E-03 -0.33289E-03 2040 0.664E-02 0.577E-02
DAV: 3 -0.242913050484E+04 0.62851E-04 -0.29306E-04 2049 0.230E-02 0.396E-02
DAV: 4 -0.242913045891E+04 0.45930E-04 -0.18349E-04 2175 0.180E-02 0.283E-02
DAV: 5 -0.242913039391E+04 0.65001E-04 -0.94082E-05 1887 0.176E-02 0.211E-02
DAV: 6 -0.242913036091E+04 0.33000E-04 -0.64378E-05 1995 0.126E-02 0.208E-02
DAV: 7 -0.242913037225E+04 -0.11336E-04 -0.16065E-05 1347 0.437E-03 0.218E-02
DAV: 8 -0.242913041688E+04 -0.44636E-04 -0.96160E-06 1518 0.127E-02 0.220E-02
DAV: 9 -0.242913058098E+04 -0.16410E-03 -0.26087E-04 2553 0.631E-02 0.303E-02
DAV: 10 -0.242913064766E+04 -0.66683E-04 -0.46535E-04 1950 0.188E-02 0.381E-02
DAV: 11 -0.242913065020E+04 -0.25419E-05 -0.11636E-05 1500 0.351E-03
34 F= -.24291307E+04 E0= -.24291419E+04 d E =-.130666E-02
trial-energy change: -0.001307 1 .order -0.001208 -0.001446 -0.000969
step: 0.3930(harm= 0.7177) dis= 0.00171 next Energy= -2429.131000 (dE=-0.166E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913106814E+04 -0.42048E-03 -0.62613E-02 1704 0.304E-01 0.899E-02
DAV: 2 -0.242913109022E+04 -0.22075E-04 -0.19047E-03 2076 0.534E-02 0.476E-02
DAV: 3 -0.242913103691E+04 0.53302E-04 -0.60200E-04 2058 0.256E-02 0.380E-02
DAV: 4 -0.242913098163E+04 0.55279E-04 -0.16211E-04 2085 0.163E-02 0.237E-02
DAV: 5 -0.242913090322E+04 0.78417E-04 -0.38156E-05 1905 0.179E-02 0.226E-02
DAV: 6 -0.242913090148E+04 0.17411E-05 -0.54182E-05 1860 0.727E-03
35 F= -.24291309E+04 E0= -.24291442E+04 d E =-.155793E-02
curvature: -0.95 expect dE=-0.351E-02 dE for cont linesearch -0.181E-03
ZBRENT: increasing intervall
opt : 0.7060 next Energy= -2429.131109 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913079501E+04 0.10820E-03 -0.25008E-01 1704 0.607E-01 0.141E-01
DAV: 2 -0.242913105104E+04 -0.25603E-03 -0.57161E-03 2058 0.888E-02 0.773E-02
DAV: 3 -0.242913075179E+04 0.29925E-03 -0.45724E-04 2121 0.383E-02 0.687E-02
DAV: 4 -0.242913053073E+04 0.22106E-03 -0.31017E-04 2112 0.274E-02 0.667E-02
DAV: 5 -0.242913063485E+04 -0.10412E-03 -0.78943E-05 1986 0.111E-02 0.649E-02
DAV: 6 -0.242913088361E+04 -0.24876E-03 -0.15216E-04 2220 0.307E-02 0.523E-02
DAV: 7 -0.242913128750E+04 -0.40389E-03 -0.67982E-04 2436 0.699E-02 0.410E-02
DAV: 8 -0.242913165281E+04 -0.36531E-03 -0.10347E-03 2283 0.637E-02 0.594E-02
DAV: 9 -0.242913173229E+04 -0.79479E-04 -0.52086E-04 1932 0.229E-02 0.768E-02
DAV: 10 -0.242913177233E+04 -0.40044E-04 -0.20134E-05 1590 0.792E-03 0.729E-02
DAV: 11 -0.242913195994E+04 -0.18760E-03 -0.95873E-05 2211 0.303E-02 0.670E-02
DAV: 12 -0.242913197442E+04 -0.14481E-04 -0.86002E-05 1869 0.747E-03 0.733E-02
DAV: 13 -0.242913201524E+04 -0.40818E-04 -0.15572E-06 1428 0.566E-03 0.734E-02
DAV: 14 -0.242913198702E+04 0.28215E-04 -0.69292E-07 1140 0.389E-03 0.732E-02
DAV: 15 -0.242913199342E+04 -0.63993E-05 -0.37203E-07 978 0.111E-03
36 F= -.24291320E+04 E0= -.24291425E+04 d E =-.264988E-02
curvature: -1.09 expect dE=-0.703E-02 dE for cont linesearch -0.250E-06
trial: gam= 0.72690 g(F)= 0.643E-02 g(S)= 0.000E+00 ort = 0.826E-04 (trialstep = 0.330E+00)
search vector abs. value= 0.223E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913335422E+04 -0.13672E-02 -0.20839E-01 1704 0.553E-01 0.156E-01
DAV: 2 -0.242913340430E+04 -0.50082E-04 -0.72536E-03 2148 0.974E-02 0.101E-01
DAV: 3 -0.242913316109E+04 0.24322E-03 -0.21715E-03 2067 0.426E-02 0.673E-02
DAV: 4 -0.242913292806E+04 0.23303E-03 -0.36405E-04 2049 0.344E-02 0.447E-02
DAV: 5 -0.242913251150E+04 0.41656E-03 -0.23811E-04 2391 0.508E-02 0.459E-02
DAV: 6 -0.242913279629E+04 -0.28480E-03 -0.22711E-04 2094 0.324E-02 0.414E-02
DAV: 7 -0.242913293892E+04 -0.14263E-03 -0.15441E-04 2139 0.243E-02 0.375E-02
DAV: 8 -0.242913360543E+04 -0.66651E-03 -0.73205E-04 2949 0.987E-02 0.585E-02
DAV: 9 -0.242913590126E+04 -0.22958E-02 -0.34513E-03 2571 0.187E-01 0.155E-01
DAV: 10 -0.242913366513E+04 0.22361E-02 -0.32049E-03 2319 0.171E-01 0.135E-01
DAV: 11 -0.242913364731E+04 0.17818E-04 -0.13836E-03 1995 0.297E-02 0.104E-01
DAV: 12 -0.242913372120E+04 -0.73889E-04 -0.47981E-05 1878 0.935E-03 0.995E-02
DAV: 13 -0.242913333657E+04 0.38463E-03 -0.46210E-05 2184 0.439E-02 0.940E-02
DAV: 14 -0.242913246650E+04 0.87007E-03 -0.78675E-04 2742 0.101E-01 0.888E-02
DAV: 15 -0.242913208115E+04 0.38535E-03 -0.17036E-03 2067 0.617E-02 0.861E-02
DAV: 16 -0.242913211403E+04 -0.32883E-04 -0.42953E-04 1896 0.210E-02 0.821E-02
DAV: 17 -0.242913221240E+04 -0.98373E-04 -0.22494E-06 1401 0.868E-03 0.778E-02
DAV: 18 -0.242913287944E+04 -0.66703E-03 -0.27560E-04 2715 0.825E-02 0.565E-02
DAV: 19 -0.242913318299E+04 -0.30355E-03 -0.87293E-04 2022 0.430E-02 0.636E-02
DAV: 20 -0.242913322771E+04 -0.44721E-04 -0.24986E-04 1905 0.159E-02 0.713E-02
DAV: 21 -0.242913322337E+04 0.43401E-05 -0.27154E-06 1167 0.192E-03
37 F= -.24291332E+04 E0= -.24291448E+04 d E =-.122995E-02
trial-energy change: -0.001230 1 .order -0.001565 -0.002144 -0.000987
step: 0.6122(harm= 0.6122) dis= 0.00243 next Energy= -2429.133979 (dE=-0.199E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913343587E+04 -0.20816E-03 -0.15146E-01 1704 0.472E-01 0.134E-01
DAV: 2 -0.242913325983E+04 0.17604E-03 -0.52168E-03 2148 0.892E-02 0.917E-02
DAV: 3 -0.242913295449E+04 0.30534E-03 -0.16910E-03 2058 0.446E-02 0.730E-02
DAV: 4 -0.242913259915E+04 0.35534E-03 -0.31625E-04 2139 0.345E-02 0.658E-02
DAV: 5 -0.242913280018E+04 -0.20102E-03 -0.14674E-04 2031 0.185E-02 0.614E-02
DAV: 6 -0.242913323810E+04 -0.43793E-03 -0.28546E-04 2544 0.506E-02 0.566E-02
DAV: 7 -0.242913414133E+04 -0.90323E-03 -0.16637E-03 2553 0.108E-01 0.818E-02
DAV: 8 -0.242913520456E+04 -0.10632E-02 -0.24102E-03 2193 0.890E-02 0.144E-01
DAV: 9 -0.242913462505E+04 0.57950E-03 -0.98663E-04 2058 0.558E-02 0.163E-01
DAV: 10 -0.242913285587E+04 0.17692E-02 -0.17694E-03 2697 0.147E-01 0.134E-01
DAV: 11 -0.242913261661E+04 0.23926E-03 -0.30450E-03 2013 0.612E-02 0.979E-02
DAV: 12 -0.242913243244E+04 0.18417E-03 -0.17152E-04 2049 0.232E-02 0.111E-01
DAV: 13 -0.242913299447E+04 -0.56203E-03 -0.80738E-05 2229 0.484E-02 0.765E-02
DAV: 14 -0.242913444471E+04 -0.14502E-02 -0.12808E-03 2607 0.163E-01 0.775E-02
DAV: 15 -0.242913578013E+04 -0.13354E-02 -0.33505E-03 2076 0.968E-02 0.116E-01
DAV: 16 -0.242913578846E+04 -0.83247E-05 -0.12659E-03 1932 0.344E-02 0.138E-01
DAV: 17 -0.242913560011E+04 0.18835E-03 -0.13481E-05 1554 0.125E-02 0.132E-01
DAV: 18 -0.242913563024E+04 -0.30131E-04 -0.21386E-04 1905 0.144E-02 0.109E-01
DAV: 19 -0.242913617730E+04 -0.54706E-03 -0.15964E-04 2067 0.293E-02 0.114E-01
DAV: 20 -0.242913615373E+04 0.23574E-04 -0.54521E-05 1869 0.714E-03 0.115E-01
DAV: 21 -0.242913630423E+04 -0.15050E-03 -0.67495E-06 1500 0.767E-03 0.118E-01
DAV: 22 -0.242913627972E+04 0.24507E-04 -0.26749E-06 1068 0.211E-03 0.118E-01
DAV: 23 -0.242913633352E+04 -0.53793E-04 -0.26005E-06 1059 0.276E-03 0.120E-01
DAV: 24 -0.242913628542E+04 0.48100E-04 -0.32949E-06 1032 0.253E-03 0.119E-01
DAV: 25 -0.242913628525E+04 0.16435E-06 -0.34339E-07 924 0.717E-04
38 F= -.24291363E+04 E0= -.24291453E+04 d E =-.429183E-02
curvature: -1.05 expect dE=-0.408E-02 dE for cont linesearch -0.621E-04
ZBRENT: increasing intervall
opt : 1.1757 next Energy= -2429.135896 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913484929E+04 0.14361E-02 -0.60620E-01 1704 0.943E-01 0.251E-01
DAV: 2 -0.242913451197E+04 0.33732E-03 -0.19490E-02 2157 0.164E-01 0.162E-01
DAV: 3 -0.242913366753E+04 0.84444E-03 -0.51474E-03 2139 0.724E-02 0.116E-01
DAV: 4 -0.242913280723E+04 0.86031E-03 -0.11545E-03 2121 0.689E-02 0.706E-02
DAV: 5 -0.242913110365E+04 0.17036E-02 -0.74590E-04 2553 0.124E-01 0.778E-02
DAV: 6 -0.242913171131E+04 -0.60766E-03 -0.13046E-03 1977 0.447E-02 0.744E-02
DAV: 7 -0.242913172262E+04 -0.11307E-04 -0.88011E-05 1995 0.897E-03 0.716E-02
DAV: 8 -0.242913188595E+04 -0.16334E-03 -0.32987E-05 1968 0.184E-02 0.657E-02
DAV: 9 -0.242913374939E+04 -0.18634E-02 -0.33243E-03 2850 0.152E-01 0.151E-01
DAV: 10 -0.242913528548E+04 -0.15361E-02 -0.40668E-03 2031 0.977E-02 0.215E-01
DAV: 11 -0.242913553166E+04 -0.24618E-03 -0.98366E-04 1977 0.334E-02 0.226E-01
DAV: 12 -0.242913577174E+04 -0.24008E-03 -0.25954E-05 1797 0.147E-02 0.224E-01
DAV: 13 -0.242913289508E+04 0.28767E-02 -0.85832E-04 2616 0.161E-01 0.216E-01
DAV: 14 -0.242913467126E+04 -0.17762E-02 -0.15421E-04 2481 0.952E-02 0.224E-01
DAV: 15 -0.242913720176E+04 -0.25305E-02 -0.13288E-03 3021 0.110E-01 0.287E-01
DAV: 16 -0.242914084746E+04 -0.36457E-02 -0.37808E-03 2499 0.123E-01 0.396E-01
DAV: 17 -0.242913083662E+04 0.10011E-01 -0.10275E-02 2940 0.388E-01 0.252E-01
DAV: 18 -0.242912557877E+04 0.52579E-02 -0.25006E-02 2499 0.271E-01 0.290E-01
DAV: 19 -0.242912904558E+04 -0.34668E-02 -0.82636E-03 1995 0.113E-01 0.158E-01
DAV: 20 -0.242912424842E+04 0.47972E-02 -0.79627E-04 2418 0.134E-01 0.308E-01
DAV: 21 -0.242912786545E+04 -0.36170E-02 -0.13063E-03 2364 0.952E-02 0.198E-01
DAV: 22 -0.242912789325E+04 -0.27797E-04 -0.20633E-04 2004 0.125E-02 0.204E-01
DAV: 23 -0.242912830744E+04 -0.41419E-03 -0.15672E-05 1572 0.139E-02 0.190E-01
DAV: 24 -0.242912865475E+04 -0.34732E-03 -0.71380E-05 1950 0.127E-02 0.177E-01
DAV: 25 -0.242912659796E+04 0.20568E-02 -0.26781E-04 2562 0.696E-02 0.254E-01
DAV: 26 -0.242912655596E+04 0.41995E-04 -0.40017E-04 1959 0.163E-02 0.250E-01
DAV: 27 -0.242912646623E+04 0.89731E-04 -0.60892E-06 1401 0.406E-03 0.253E-01
DAV: 28 -0.242912677396E+04 -0.30773E-03 -0.89112E-06 1446 0.102E-02 0.242E-01
DAV: 29 -0.242912810917E+04 -0.13352E-02 -0.80420E-04 2661 0.596E-02 0.197E-01
DAV: 30 -0.242912877654E+04 -0.66737E-03 -0.42860E-04 2040 0.296E-02 0.181E-01
DAV: 31 -0.242912880671E+04 -0.30175E-04 -0.68374E-05 1806 0.837E-03 0.180E-01
DAV: 32 -0.242912872501E+04 0.81701E-04 -0.46329E-06 1230 0.353E-03 0.185E-01
DAV: 33 -0.242912880875E+04 -0.83735E-04 -0.16800E-04 1968 0.172E-02 0.181E-01
DAV: 34 -0.242912878863E+04 0.20116E-04 -0.24630E-05 1437 0.633E-03 0.180E-01
DAV: 35 -0.242912897154E+04 -0.18291E-03 -0.41611E-04 2004 0.254E-02 0.193E-01
DAV: 36 -0.242912905557E+04 -0.84022E-04 -0.52298E-05 1878 0.874E-03 0.192E-01
DAV: 37 -0.242912941273E+04 -0.35716E-03 -0.22464E-04 1995 0.168E-02 0.214E-01
DAV: 38 -0.242913014592E+04 -0.73319E-03 -0.55378E-05 2139 0.280E-02 0.209E-01
DAV: 39 -0.242913038191E+04 -0.23599E-03 -0.12279E-04 1995 0.158E-02 0.204E-01
DAV: 40 -0.242913020494E+04 0.17697E-03 -0.89575E-05 1932 0.104E-02 0.189E-01
DAV: 41 -0.242913023880E+04 -0.33853E-04 -0.45624E-06 987 0.298E-03 0.192E-01
DAV: 42 -0.242913016652E+04 0.72272E-04 -0.10968E-05 1239 0.670E-03 0.183E-01
DAV: 43 -0.242912981914E+04 0.34738E-03 -0.22109E-04 2004 0.236E-02 0.159E-01
DAV: 44 -0.242912955184E+04 0.26731E-03 -0.14619E-04 2040 0.178E-02 0.159E-01
DAV: 45 -0.242912957946E+04 -0.27625E-04 -0.39196E-05 1788 0.852E-03 0.156E-01
DAV: 46 -0.242912958842E+04 -0.89618E-05 -0.46343E-06 978 0.263E-03
39 F= -.24291296E+04 E0= -.24291477E+04 d E =0.240500E-02
curvature: 6.61 expect dE= 0.201E+00 dE for cont linesearch 0.135E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6940 next Energy= -2429.136332 (dE=-0.434E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913049565E+04 -0.91619E-03 -0.44403E-01 1704 0.808E-01 0.239E-01
DAV: 2 -0.242912839306E+04 0.21026E-02 -0.11231E-02 2031 0.150E-01 0.242E-01
DAV: 3 -0.242912744301E+04 0.95005E-03 -0.25690E-03 2049 0.567E-02 0.241E-01
DAV: 4 -0.242912800550E+04 -0.56249E-03 -0.14219E-04 2040 0.163E-02 0.230E-01
DAV: 5 -0.242913117756E+04 -0.31721E-02 -0.36181E-03 2841 0.119E-01 0.221E-01
DAV: 6 -0.242913289089E+04 -0.17133E-02 -0.43044E-03 2382 0.119E-01 0.199E-01
DAV: 7 -0.242913428489E+04 -0.13940E-02 -0.26119E-03 2373 0.127E-01 0.190E-01
DAV: 8 -0.242913555886E+04 -0.12740E-02 -0.23101E-03 2202 0.115E-01 0.192E-01
DAV: 9 -0.242913583679E+04 -0.27793E-03 -0.18249E-03 1941 0.432E-02 0.171E-01
DAV: 10 -0.242913632150E+04 -0.48471E-03 -0.11291E-04 2238 0.296E-02 0.185E-01
DAV: 11 -0.242913619449E+04 0.12701E-03 -0.55736E-05 1905 0.952E-03 0.179E-01
DAV: 12 -0.242913456539E+04 0.16291E-02 -0.61907E-04 2517 0.107E-01 0.153E-01
DAV: 13 -0.242912828252E+04 0.62829E-02 -0.62382E-03 2625 0.299E-01 0.262E-01
DAV: 14 -0.242912955450E+04 -0.12720E-02 -0.85263E-03 1905 0.755E-02 0.214E-01
DAV: 15 -0.242912694905E+04 0.26055E-02 -0.18227E-03 2139 0.765E-02 0.269E-01
DAV: 16 -0.242912330158E+04 0.36475E-02 -0.69029E-03 2310 0.120E-01 0.336E-01
DAV: 17 -0.242912358958E+04 -0.28800E-03 -0.15041E-03 1932 0.347E-02 0.315E-01
DAV: 18 -0.242912322828E+04 0.36130E-03 -0.38555E-04 2085 0.190E-02 0.331E-01
DAV: 19 -0.242912333560E+04 -0.10732E-03 -0.22080E-04 1968 0.161E-02 0.319E-01
DAV: 20 -0.242912286052E+04 0.47508E-03 -0.74300E-04 2112 0.294E-02 0.362E-01
DAV: 21 -0.242912321974E+04 -0.35922E-03 -0.65968E-03 2670 0.880E-02 0.426E-01
DAV: 22 -0.242912327985E+04 -0.60110E-04 -0.10176E-03 1914 0.322E-02 0.456E-01
DAV: 23 -0.242912195812E+04 0.13217E-02 -0.88882E-04 2319 0.385E-02 0.486E-01
DAV: 24 -0.242912333038E+04 -0.13723E-02 -0.16495E-03 2544 0.405E-02 0.483E-01
DAV: 25 -0.242912408937E+04 -0.75899E-03 -0.72682E-04 2058 0.449E-02 0.511E-01
DAV: 26 -0.242912436691E+04 -0.27754E-03 -0.32742E-04 2067 0.217E-02 0.520E-01
DAV: 27 -0.242912441035E+04 -0.43435E-04 -0.25599E-05 1527 0.576E-03 0.519E-01
DAV: 28 -0.242912487609E+04 -0.46574E-03 -0.30052E-05 1878 0.184E-02 0.525E-01
DAV: 29 -0.242912729453E+04 -0.24184E-02 -0.21727E-03 2274 0.941E-02 0.600E-01
DAV: 30 -0.242912833539E+04 -0.10409E-02 -0.13722E-03 2031 0.493E-02 0.625E-01
DAV: 31 -0.242912893967E+04 -0.60428E-03 -0.27940E-04 2022 0.229E-02 0.668E-01
DAV: 32 -0.242912946051E+04 -0.52084E-03 -0.10042E-04 2004 0.133E-02 0.695E-01
DAV: 33 -0.242913162802E+04 -0.21675E-02 -0.10769E-03 2670 0.702E-02 0.775E-01
DAV: 34 -0.242913272371E+04 -0.10957E-02 -0.11044E-03 2040 0.464E-02 0.829E-01
DAV: 35 -0.242913293572E+04 -0.21201E-03 -0.23659E-04 1968 0.165E-02 0.840E-01
DAV: 36 -0.242913272561E+04 0.21012E-03 -0.93875E-06 1176 0.608E-03 0.834E-01
DAV: 37 -0.242913392956E+04 -0.12040E-02 -0.23711E-04 2400 0.266E-02 0.880E-01
DAV: 38 -0.242913559966E+04 -0.16701E-02 -0.13049E-03 2076 0.444E-02 0.948E-01
DAV: 39 -0.242913526817E+04 0.33149E-03 -0.20947E-04 2040 0.190E-02 0.951E-01
DAV: 40 -0.242913580771E+04 -0.53954E-03 -0.51037E-04 2292 0.270E-02 0.961E-01
DAV: 41 -0.242913655345E+04 -0.74573E-03 -0.43279E-04 2013 0.249E-02 0.100E+00
DAV: 42 -0.242913668974E+04 -0.13629E-03 -0.12185E-04 2004 0.126E-02 0.102E+00
DAV: 43 -0.242913668225E+04 0.74950E-05 -0.56494E-06 1113 0.253E-03
40 F= -.24291367E+04 E0= -.24291583E+04 d E =-.468883E-02
curvature: -0.02 expect dE=-0.738E-03 dE for cont linesearch -0.902E-05
ZBRENT: interpolating
opt : 0.6350 next Energy= -2429.136298 (dE=-0.430E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913703911E+04 -0.34937E-03 -0.66496E-03 1734 0.988E-02 0.103E+00
DAV: 2 -0.242912642076E+04 0.10618E-01 -0.80565E-02 2319 0.336E-01 0.639E-01
DAV: 3 -0.242912348725E+04 0.29335E-02 -0.81855E-02 2283 0.219E-01 0.566E-01
DAV: 4 -0.242911224823E+04 0.11239E-01 -0.37924E-02 2436 0.205E-01 0.424E-01
DAV: 5 -0.242911169499E+04 0.55324E-03 -0.58740E-03 1968 0.732E-02 0.401E-01
DAV: 6 -0.242911194773E+04 -0.25274E-03 -0.77544E-04 2076 0.350E-02 0.421E-01
DAV: 7 -0.242912081356E+04 -0.88658E-02 -0.71117E-03 2094 0.151E-01 0.454E-01
DAV: 8 -0.242913008089E+04 -0.92673E-02 -0.74942E-03 2328 0.235E-01 0.651E-01
DAV: 9 -0.242914092928E+04 -0.10848E-01 -0.97070E-03 2481 0.374E-01 0.866E-01
DAV: 10 -0.242915134132E+04 -0.10412E-01 -0.17618E-02 2130 0.280E-01 0.996E-01
DAV: 11 -0.242914334387E+04 0.79975E-02 -0.14059E-02 2049 0.207E-01 0.797E-01
DAV: 12 -0.242913687117E+04 0.64727E-02 -0.27764E-03 2409 0.174E-01 0.709E-01
DAV: 13 -0.242913036623E+04 0.65049E-02 -0.30769E-03 2409 0.199E-01 0.627E-01
DAV: 14 -0.242912368205E+04 0.66842E-02 -0.13832E-02 2274 0.257E-01 0.677E-01
DAV: 15 -0.242911739092E+04 0.62911E-02 -0.74388E-03 2049 0.160E-01 0.650E-01
DAV: 16 -0.242911715388E+04 0.23704E-03 -0.31085E-03 1968 0.591E-02 0.671E-01
DAV: 17 -0.242911271270E+04 0.44412E-02 -0.12300E-03 2283 0.910E-02 0.696E-01
DAV: 18 -0.242911275653E+04 -0.43830E-04 -0.53449E-04 1977 0.200E-02 0.675E-01
DAV: 19 -0.242911533066E+04 -0.25741E-02 -0.93910E-03 2580 0.990E-02 0.587E-01
DAV: 20 -0.242911402015E+04 0.13105E-02 -0.52458E-04 2022 0.411E-02 0.607E-01
DAV: 21 -0.242911315563E+04 0.86451E-03 -0.68963E-04 2067 0.355E-02 0.633E-01
DAV: 22 -0.242911253110E+04 0.62453E-03 -0.29688E-03 2418 0.607E-02 0.665E-01
DAV: 23 -0.242911686386E+04 -0.43328E-02 -0.25177E-02 2175 0.143E-01 0.764E-01
DAV: 24 -0.242911525690E+04 0.16070E-02 -0.39508E-02 2454 0.190E-01 0.468E-01
DAV: 25 -0.242912368753E+04 -0.84306E-02 -0.13815E-02 2634 0.279E-01 0.347E-01
DAV: 26 -0.242912779998E+04 -0.41124E-02 -0.99340E-03 2022 0.129E-01 0.395E-01
DAV: 27 -0.242912730722E+04 0.49277E-03 -0.16527E-03 1950 0.457E-02 0.430E-01
DAV: 28 -0.242912625788E+04 0.10493E-02 -0.28046E-04 2031 0.361E-02 0.442E-01
DAV: 29 -0.242912728029E+04 -0.10224E-02 -0.20519E-04 2013 0.344E-02 0.423E-01
DAV: 30 -0.242912182871E+04 0.54516E-02 -0.19101E-03 2400 0.150E-01 0.448E-01
DAV: 31 -0.242911787166E+04 0.39571E-02 -0.50335E-03 2292 0.146E-01 0.530E-01
DAV: 32 -0.242911586271E+04 0.20089E-02 -0.31251E-03 2058 0.778E-02 0.518E-01
DAV: 33 -0.242911589808E+04 -0.35366E-04 -0.54140E-04 1941 0.247E-02 0.495E-01
DAV: 34 -0.242911553001E+04 0.36807E-03 -0.17878E-05 1500 0.924E-03 0.497E-01
DAV: 35 -0.242911413213E+04 0.13979E-02 -0.51671E-05 2220 0.364E-02 0.511E-01
DAV: 36 -0.242912191373E+04 -0.77816E-02 -0.34201E-04 2742 0.221E-01 0.443E-01
DAV: 37 -0.242912298274E+04 -0.10690E-02 -0.31532E-03 2022 0.633E-02 0.460E-01
DAV: 38 -0.242912557308E+04 -0.25903E-02 -0.44769E-04 2625 0.987E-02 0.444E-01
DAV: 39 -0.242913215536E+04 -0.65823E-02 -0.16976E-03 2472 0.188E-01 0.452E-01
DAV: 40 -0.242913619067E+04 -0.40353E-02 -0.58803E-03 2058 0.113E-01 0.530E-01
DAV: 41 -0.242913603130E+04 0.15937E-03 -0.13263E-03 1923 0.381E-02 0.556E-01
DAV: 42 -0.242913557617E+04 0.45514E-03 -0.16416E-05 1491 0.101E-02 0.553E-01
DAV: 43 -0.242913002305E+04 0.55531E-02 -0.77147E-04 2823 0.126E-01 0.514E-01
DAV: 44 -0.242912748195E+04 0.25411E-02 -0.22762E-03 2112 0.822E-02 0.476E-01
DAV: 45 -0.242912463397E+04 0.28480E-02 -0.80826E-04 2445 0.855E-02 0.449E-01
DAV: 46 -0.242912230480E+04 0.23292E-02 -0.11129E-03 2283 0.801E-02 0.414E-01
DAV: 47 -0.242911434270E+04 0.79621E-02 -0.14572E-03 2931 0.226E-01 0.416E-01
DAV: 48 -0.242911584368E+04 -0.15010E-02 -0.27996E-03 1932 0.543E-02 0.362E-01
DAV: 49 -0.242911487924E+04 0.96443E-03 -0.21410E-04 2076 0.284E-02 0.377E-01
DAV: 50 -0.242911411997E+04 0.75927E-03 -0.90568E-05 2085 0.227E-02 0.381E-01
DAV: 51 -0.242911405524E+04 0.64730E-04 -0.84810E-05 1995 0.111E-02 0.377E-01
DAV: 52 -0.242911568937E+04 -0.16341E-02 -0.29887E-04 2445 0.628E-02 0.350E-01
DAV: 53 -0.242912271552E+04 -0.70261E-02 -0.11370E-03 2769 0.224E-01 0.326E-01
DAV: 54 -0.242912411574E+04 -0.14002E-02 -0.46262E-03 1977 0.655E-02 0.380E-01
DAV: 55 -0.242912292381E+04 0.11919E-02 -0.26540E-04 2085 0.375E-02 0.392E-01
DAV: 56 -0.242912295533E+04 -0.31517E-04 -0.82426E-05 1806 0.837E-03 0.384E-01
DAV: 57 -0.242912102948E+04 0.19258E-02 -0.25011E-04 2508 0.616E-02 0.371E-01
DAV: 58 -0.242911972208E+04 0.13074E-02 -0.72473E-04 2247 0.502E-02 0.351E-01
DAV: 59 -0.242911629503E+04 0.34271E-02 -0.34407E-04 2679 0.109E-01 0.353E-01
DAV: 60 -0.242911475077E+04 0.15443E-02 -0.21979E-03 2058 0.686E-02 0.336E-01
DAV: 61 -0.242911489453E+04 -0.14376E-03 -0.44015E-04 1941 0.220E-02 0.322E-01
DAV: 62 -0.242910226715E+04 0.12627E-01 -0.13770E-03 2994 0.280E-01 0.506E-01
DAV: 63 -0.242910271384E+04 -0.44669E-03 -0.51112E-03 1923 0.549E-02 0.466E-01
DAV: 64 -0.242910274516E+04 -0.31312E-04 -0.78595E-05 2031 0.873E-03 0.465E-01
DAV: 65 -0.242910246081E+04 0.28434E-03 -0.16786E-06 1338 0.460E-03 0.468E-01
DAV: 66 -0.242910416019E+04 -0.16994E-02 -0.25243E-05 1662 0.300E-02 0.440E-01
DAV: 67 -0.242911481533E+04 -0.10655E-01 -0.23603E-03 2904 0.308E-01 0.236E-01
DAV: 68 -0.242911669722E+04 -0.18819E-02 -0.72776E-03 1968 0.748E-02 0.268E-01
DAV: 69 -0.242911608840E+04 0.60883E-03 -0.28650E-04 2058 0.257E-02 0.278E-01
DAV: 70 -0.242911377070E+04 0.23177E-02 -0.18244E-04 2391 0.667E-02 0.292E-01
DAV: 71 -0.242910929871E+04 0.44720E-02 -0.95734E-04 2454 0.120E-01 0.347E-01
DAV: 72 -0.242911676906E+04 -0.74703E-02 -0.59005E-04 2580 0.203E-01 0.259E-01
DAV: 73 -0.242912076621E+04 -0.39971E-02 -0.25684E-03 2409 0.130E-01 0.260E-01
DAV: 74 -0.242912147296E+04 -0.70676E-03 -0.16982E-03 1977 0.413E-02 0.287E-01
DAV: 75 -0.242912173671E+04 -0.26375E-03 -0.47436E-05 1995 0.115E-02 0.288E-01
DAV: 76 -0.242912176524E+04 -0.28521E-04 -0.14113E-05 1239 0.423E-03 0.291E-01
DAV: 77 -0.242912089498E+04 0.87025E-03 -0.66229E-06 1599 0.271E-02 0.290E-01
DAV: 78 -0.242912084076E+04 0.54219E-04 -0.87488E-05 2031 0.166E-02 0.279E-01
DAV: 79 -0.242912098411E+04 -0.14335E-03 -0.26840E-05 1698 0.707E-03 0.278E-01
DAV: 80 -0.242912140520E+04 -0.42109E-03 -0.22972E-06 1455 0.132E-02 0.278E-01
DAV: 81 -0.242912140846E+04 -0.32553E-05 -0.15760E-05 1248 0.359E-03
41 F= -.24291214E+04 E0= -.24291540E+04 d E =0.105850E-01
curvature: -0.03 expect dE=-0.131E-02 dE for cont linesearch -0.122E-04
ZBRENT: interpolating
opt : 0.6187 next Energy= -2429.136289 (dE=-0.430E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911462367E+04 0.67815E-02 -0.11473E-03 2544 0.200E-01 0.308E-01
DAV: 2 -0.242910586778E+04 0.87559E-02 -0.18254E-02 2490 0.247E-01 0.324E-01
DAV: 3 -0.242910529333E+04 0.57445E-03 -0.79418E-03 1905 0.925E-02 0.301E-01
DAV: 4 -0.242910559603E+04 -0.30270E-03 -0.16272E-03 2094 0.477E-02 0.341E-01
DAV: 5 -0.242910742862E+04 -0.18326E-02 -0.54855E-03 1995 0.863E-02 0.408E-01
DAV: 6 -0.242911540242E+04 -0.79738E-02 -0.91764E-03 2103 0.194E-01 0.272E-01
DAV: 7 -0.242913819156E+04 -0.22789E-01 -0.30635E-02 2085 0.415E-01 0.833E-01
DAV: 8 -0.242913678242E+04 0.14091E-02 -0.11975E-02 1923 0.118E-01 0.708E-01
DAV: 9 -0.242913570704E+04 0.10754E-02 -0.92320E-04 2580 0.529E-02 0.651E-01
DAV: 10 -0.242912398933E+04 0.11718E-01 -0.31656E-03 2562 0.328E-01 0.540E-01
DAV: 11 -0.242910175860E+04 0.22231E-01 -0.29875E-03 2337 0.459E-01 0.594E-01
DAV: 12 -0.242911291102E+04 -0.11152E-01 -0.73933E-03 2292 0.324E-01 0.336E-01
DAV: 13 -0.242912161043E+04 -0.86994E-02 -0.38939E-02 2589 0.413E-01 0.450E-01
DAV: 14 -0.242912613086E+04 -0.45204E-02 -0.22067E-02 1941 0.169E-01 0.627E-01
DAV: 15 -0.242912861908E+04 -0.24882E-02 -0.60283E-04 2625 0.636E-02 0.752E-01
DAV: 16 -0.242913107741E+04 -0.24583E-02 -0.57618E-04 2139 0.593E-02 0.905E-01
DAV: 17 -0.242912860668E+04 0.24707E-02 -0.18322E-03 1968 0.601E-02 0.617E-01
DAV: 18 -0.242912780082E+04 0.80586E-03 -0.87017E-04 2058 0.354E-02 0.521E-01
DAV: 19 -0.242913475226E+04 -0.69514E-02 -0.11090E-03 2373 0.162E-01 0.705E-01
DAV: 20 -0.242913811786E+04 -0.33656E-02 -0.21103E-03 2094 0.818E-02 0.764E-01
DAV: 21 -0.242913463605E+04 0.34818E-02 -0.82459E-04 2247 0.918E-02 0.873E-01
DAV: 22 -0.242913241246E+04 0.22236E-02 -0.22822E-03 2157 0.888E-02 0.998E-01
DAV: 23 -0.242912280669E+04 0.96058E-02 -0.19585E-03 3102 0.214E-01 0.713E-01
DAV: 24 -0.242911536519E+04 0.74415E-02 -0.73692E-03 2454 0.223E-01 0.505E-01
DAV: 25 -0.242910318948E+04 0.12176E-01 -0.51879E-03 2526 0.303E-01 0.530E-01
DAV: 26 -0.242911395065E+04 -0.10761E-01 -0.85241E-03 2103 0.238E-01 0.388E-01
DAV: 27 -0.242911717740E+04 -0.32268E-02 -0.58363E-03 2067 0.112E-01 0.249E-01
DAV: 28 -0.242911738635E+04 -0.20894E-03 -0.16598E-03 1950 0.438E-02 0.263E-01
DAV: 29 -0.242912023024E+04 -0.28439E-02 -0.24793E-04 2355 0.885E-02 0.234E-01
DAV: 30 -0.242912795964E+04 -0.77294E-02 -0.22837E-03 2625 0.232E-01 0.260E-01
DAV: 31 -0.242912509603E+04 0.28636E-02 -0.22267E-03 2049 0.922E-02 0.273E-01
DAV: 32 -0.242912509847E+04 -0.24332E-05 -0.34917E-04 2031 0.175E-02 0.270E-01
DAV: 33 -0.242912515125E+04 -0.52778E-04 -0.71260E-06 1320 0.366E-03 0.272E-01
DAV: 34 -0.242912892074E+04 -0.37695E-02 -0.34789E-04 2715 0.103E-01 0.305E-01
DAV: 35 -0.242913242788E+04 -0.35071E-02 -0.14329E-03 2346 0.922E-02 0.344E-01
DAV: 36 -0.242913256016E+04 -0.13227E-03 -0.10390E-03 1905 0.311E-02 0.373E-01
DAV: 37 -0.242913149446E+04 0.10657E-02 -0.15790E-05 1464 0.244E-02 0.368E-01
DAV: 38 -0.242912869497E+04 0.27995E-02 -0.33422E-04 2184 0.682E-02 0.358E-01
DAV: 39 -0.242912027014E+04 0.84248E-02 -0.24068E-03 2715 0.229E-01 0.328E-01
DAV: 40 -0.242911890217E+04 0.13680E-02 -0.55907E-03 2022 0.847E-02 0.282E-01
DAV: 41 -0.242911836638E+04 0.53580E-03 -0.57308E-04 2040 0.323E-02 0.272E-01
DAV: 42 -0.242911836599E+04 0.39043E-06 -0.38650E-05 1806 0.654E-03
42 F= -.24291184E+04 E0= -.24291534E+04 d E =0.136274E-01
curvature: -0.01 expect dE=-0.388E-03 dE for cont linesearch -0.377E-05
ZBRENT: interpolating
opt : 0.6140 next Energy= -2429.136286 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911819041E+04 0.17597E-03 -0.40311E-05 1869 0.101E-02 0.272E-01
DAV: 2 -0.242911158838E+04 0.66020E-02 -0.76751E-03 3003 0.205E-01 0.261E-01
DAV: 3 -0.242910937614E+04 0.22122E-02 -0.63936E-03 2022 0.949E-02 0.234E-01
DAV: 4 -0.242910860390E+04 0.77224E-03 -0.62955E-04 2076 0.327E-02 0.244E-01
DAV: 5 -0.242911171649E+04 -0.31126E-02 -0.58315E-04 2220 0.605E-02 0.230E-01
DAV: 6 -0.242912697619E+04 -0.15260E-01 -0.57854E-03 2679 0.465E-01 0.316E-01
DAV: 7 -0.242913094377E+04 -0.39676E-02 -0.18564E-02 1986 0.121E-01 0.337E-01
DAV: 8 -0.242913014927E+04 0.79450E-03 -0.11678E-03 2040 0.374E-02 0.313E-01
DAV: 9 -0.242912985626E+04 0.29301E-03 -0.19689E-04 2040 0.208E-02 0.319E-01
DAV: 10 -0.242912236303E+04 0.74932E-02 -0.11573E-03 2418 0.203E-01 0.310E-01
DAV: 11 -0.242911542726E+04 0.69358E-02 -0.46151E-03 2112 0.223E-01 0.402E-01
DAV: 12 -0.242911525252E+04 0.17475E-03 -0.49809E-03 1950 0.671E-02 0.385E-01
DAV: 13 -0.242911560925E+04 -0.35673E-03 -0.20265E-04 2085 0.199E-02 0.368E-01
DAV: 14 -0.242911226821E+04 0.33410E-02 -0.21978E-04 2301 0.931E-02 0.425E-01
DAV: 15 -0.242911180069E+04 0.46753E-03 -0.41651E-04 1986 0.197E-02 0.424E-01
DAV: 16 -0.242911182815E+04 -0.27461E-04 -0.38688E-05 1833 0.654E-03 0.421E-01
DAV: 17 -0.242911191206E+04 -0.83912E-04 -0.15469E-06 1059 0.238E-03 0.422E-01
DAV: 18 -0.242911341021E+04 -0.14982E-02 -0.74267E-05 2274 0.392E-02 0.411E-01
DAV: 19 -0.242912193539E+04 -0.85252E-02 -0.17400E-03 3129 0.284E-01 0.375E-01
DAV: 20 -0.242912312580E+04 -0.11904E-02 -0.68546E-03 1932 0.714E-02 0.444E-01
DAV: 21 -0.242912476769E+04 -0.16419E-02 -0.99950E-05 2148 0.524E-02 0.442E-01
DAV: 22 -0.242912153446E+04 0.32332E-02 -0.16386E-04 2220 0.929E-02 0.442E-01
DAV: 23 -0.242911912656E+04 0.24079E-02 -0.79238E-04 2301 0.695E-02 0.427E-01
DAV: 24 -0.242911728351E+04 0.18431E-02 -0.67800E-04 2148 0.598E-02 0.433E-01
DAV: 25 -0.242910966951E+04 0.76140E-02 -0.91634E-04 2976 0.191E-01 0.511E-01
DAV: 26 -0.242911703000E+04 -0.73605E-02 -0.10797E-03 2427 0.186E-01 0.389E-01
DAV: 27 -0.242912416514E+04 -0.71351E-02 -0.23861E-03 2679 0.237E-01 0.338E-01
DAV: 28 -0.242912621574E+04 -0.20506E-02 -0.33804E-03 2022 0.737E-02 0.343E-01
DAV: 29 -0.242912753032E+04 -0.13146E-02 -0.23848E-04 2094 0.488E-02 0.320E-01
DAV: 30 -0.242912901826E+04 -0.14879E-02 -0.32409E-04 2049 0.456E-02 0.301E-01
DAV: 31 -0.242913590497E+04 -0.68867E-02 -0.10353E-03 2553 0.161E-01 0.334E-01
DAV: 32 -0.242913018569E+04 0.57193E-02 -0.77935E-04 2193 0.130E-01 0.315E-01
DAV: 33 -0.242912685184E+04 0.33339E-02 -0.70886E-04 2490 0.856E-02 0.299E-01
DAV: 34 -0.242912724042E+04 -0.38859E-03 -0.43641E-04 1959 0.208E-02 0.281E-01
DAV: 35 -0.242912734357E+04 -0.10315E-03 -0.11038E-04 2031 0.153E-02 0.273E-01
DAV: 36 -0.242912494861E+04 0.23950E-02 -0.25043E-04 2670 0.648E-02 0.258E-01
DAV: 37 -0.242912325732E+04 0.16913E-02 -0.57491E-04 2310 0.549E-02 0.244E-01
DAV: 38 -0.242912303449E+04 0.22283E-03 -0.40660E-04 1977 0.221E-02 0.235E-01
DAV: 39 -0.242912206651E+04 0.96798E-03 -0.17499E-05 1572 0.287E-02 0.234E-01
DAV: 40 -0.242912097832E+04 0.10882E-02 -0.12917E-04 2121 0.336E-02 0.235E-01
DAV: 41 -0.242911871973E+04 0.22586E-02 -0.19242E-04 2220 0.703E-02 0.242E-01
DAV: 42 -0.242910920738E+04 0.95124E-02 -0.19657E-03 2490 0.256E-01 0.365E-01
DAV: 43 -0.242910531691E+04 0.38905E-02 -0.62516E-03 2058 0.110E-01 0.408E-01
DAV: 44 -0.242910545698E+04 -0.14008E-03 -0.14217E-03 1896 0.390E-02 0.387E-01
DAV: 45 -0.242910605258E+04 -0.59560E-03 -0.14715E-05 1428 0.126E-02 0.374E-01
DAV: 46 -0.242911002776E+04 -0.39752E-02 -0.29960E-04 2391 0.866E-02 0.302E-01
DAV: 47 -0.242911299563E+04 -0.29679E-02 -0.81686E-04 2238 0.807E-02 0.265E-01
DAV: 48 -0.242911446081E+04 -0.14652E-02 -0.10923E-03 2058 0.519E-02 0.266E-01
DAV: 49 -0.242911558173E+04 -0.11209E-02 -0.13156E-04 2229 0.364E-02 0.260E-01
DAV: 50 -0.242911586840E+04 -0.28667E-03 -0.18817E-04 1968 0.169E-02 0.266E-01
DAV: 51 -0.242911669686E+04 -0.82846E-03 -0.69594E-06 1563 0.252E-02 0.258E-01
DAV: 52 -0.242911624928E+04 0.44758E-03 -0.78939E-05 2031 0.160E-02 0.275E-01
DAV: 53 -0.242911699659E+04 -0.74731E-03 -0.68471E-06 1572 0.230E-02 0.269E-01
DAV: 54 -0.242911698972E+04 0.68623E-05 -0.41046E-05 1806 0.502E-03
43 F= -.24291170E+04 E0= -.24291534E+04 d E =0.150037E-01
curvature: -0.00 expect dE=-0.112E-03 dE for cont linesearch -0.109E-05
ZBRENT: interpolating
opt : 0.6127 next Energy= -2429.136286 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911680064E+04 0.19594E-03 -0.30870E-06 1239 0.641E-03 0.277E-01
DAV: 2 -0.242910961191E+04 0.71887E-02 -0.77511E-03 3012 0.207E-01 0.282E-01
DAV: 3 -0.242910893109E+04 0.68082E-03 -0.51102E-03 1959 0.702E-02 0.257E-01
DAV: 4 -0.242910865198E+04 0.27911E-03 -0.16540E-03 2121 0.418E-02 0.316E-01
DAV: 5 -0.242911048728E+04 -0.18353E-02 -0.82738E-03 1941 0.101E-01 0.462E-01
DAV: 6 -0.242912638320E+04 -0.15896E-01 -0.22570E-02 2148 0.457E-01 0.348E-01
DAV: 7 -0.242914291553E+04 -0.16532E-01 -0.22959E-02 2058 0.322E-01 0.548E-01
DAV: 8 -0.242911152200E+04 0.31394E-01 -0.25806E-02 2139 0.701E-01 0.279E-01
DAV: 9 -0.242909238572E+04 0.19136E-01 -0.19071E-02 2247 0.358E-01 0.436E-01
DAV: 10 -0.242910700363E+04 -0.14618E-01 -0.90411E-03 2202 0.254E-01 0.281E-01
DAV: 11 -0.242910685669E+04 0.14694E-03 -0.17556E-03 1932 0.376E-02 0.297E-01
DAV: 12 -0.242910714995E+04 -0.29326E-03 -0.86411E-05 2184 0.120E-02 0.298E-01
DAV: 13 -0.242910720700E+04 -0.57046E-04 -0.27117E-04 2004 0.205E-02 0.312E-01
DAV: 14 -0.242910512971E+04 0.20773E-02 -0.17339E-04 2454 0.492E-02 0.330E-01
DAV: 15 -0.242910519830E+04 -0.68591E-04 -0.17420E-04 2463 0.561E-02 0.353E-01
DAV: 16 -0.242910709802E+04 -0.18997E-02 -0.37674E-04 2265 0.646E-02 0.300E-01
DAV: 17 -0.242910991231E+04 -0.28143E-02 -0.40062E-04 2319 0.721E-02 0.256E-01
DAV: 18 -0.242911399544E+04 -0.40831E-02 -0.67607E-04 2373 0.131E-01 0.219E-01
DAV: 19 -0.242911886680E+04 -0.48714E-02 -0.19200E-03 2373 0.175E-01 0.222E-01
DAV: 20 -0.242912448755E+04 -0.56207E-02 -0.46668E-03 2382 0.186E-01 0.238E-01
DAV: 21 -0.242912587398E+04 -0.13864E-02 -0.48546E-03 1977 0.784E-02 0.264E-01
DAV: 22 -0.242912673912E+04 -0.86514E-03 -0.73629E-05 2094 0.252E-02 0.268E-01
DAV: 23 -0.242912216531E+04 0.45738E-02 -0.53775E-04 2364 0.120E-01 0.259E-01
DAV: 24 -0.242911521594E+04 0.69494E-02 -0.22000E-03 2382 0.194E-01 0.280E-01
DAV: 25 -0.242911711356E+04 -0.18976E-02 -0.20301E-03 1977 0.618E-02 0.243E-01
DAV: 26 -0.242911850000E+04 -0.13864E-02 -0.10027E-04 2337 0.438E-02 0.236E-01
DAV: 27 -0.242912014937E+04 -0.16494E-02 -0.48179E-04 2481 0.712E-02 0.232E-01
DAV: 28 -0.242912296083E+04 -0.28115E-02 -0.10699E-03 2454 0.111E-01 0.242E-01
DAV: 29 -0.242912040709E+04 0.25537E-02 -0.10224E-03 2121 0.853E-02 0.248E-01
DAV: 30 -0.242911850568E+04 0.19014E-02 -0.90208E-04 2634 0.838E-02 0.236E-01
DAV: 31 -0.242911619000E+04 0.23157E-02 -0.12656E-03 2400 0.895E-02 0.241E-01
DAV: 32 -0.242911662300E+04 -0.43300E-03 -0.11287E-03 1923 0.330E-02 0.232E-01
DAV: 33 -0.242912195025E+04 -0.53272E-02 -0.91531E-04 2850 0.181E-01 0.218E-01
DAV: 34 -0.242912528823E+04 -0.33380E-02 -0.47569E-03 2157 0.124E-01 0.257E-01
DAV: 35 -0.242912845986E+04 -0.31716E-02 -0.29536E-03 2238 0.104E-01 0.306E-01
DAV: 36 -0.242912956588E+04 -0.11060E-02 -0.11259E-03 2013 0.461E-02 0.340E-01
DAV: 37 -0.242913104010E+04 -0.14742E-02 -0.15429E-04 2535 0.391E-02 0.356E-01
DAV: 38 -0.242912895686E+04 0.20832E-02 -0.14080E-04 2391 0.519E-02 0.347E-01
DAV: 39 -0.242912981472E+04 -0.85786E-03 -0.18200E-05 1671 0.223E-02 0.352E-01
DAV: 40 -0.242913025153E+04 -0.43681E-03 -0.24106E-05 1707 0.136E-02 0.356E-01
DAV: 41 -0.242912944030E+04 0.81123E-03 -0.15949E-05 1536 0.196E-02 0.352E-01
DAV: 42 -0.242913057971E+04 -0.11394E-02 -0.46598E-06 1536 0.274E-02 0.361E-01
DAV: 43 -0.242912363116E+04 0.69486E-02 -0.85204E-04 2949 0.181E-01 0.312E-01
DAV: 44 -0.242911900654E+04 0.46246E-02 -0.40274E-03 2391 0.153E-01 0.281E-01
DAV: 45 -0.242910596778E+04 0.13039E-01 -0.37022E-03 2652 0.344E-01 0.370E-01
DAV: 46 -0.242910824490E+04 -0.22771E-02 -0.12622E-02 1905 0.102E-01 0.294E-01
DAV: 47 -0.242910582110E+04 0.24238E-02 -0.19493E-04 2157 0.538E-02 0.327E-01
DAV: 48 -0.242910583305E+04 -0.11948E-04 -0.33108E-04 1977 0.154E-02 0.319E-01
DAV: 49 -0.242910500453E+04 0.82852E-03 -0.10124E-05 1572 0.173E-02 0.330E-01
DAV: 50 -0.242910704693E+04 -0.20424E-02 -0.27563E-05 1833 0.430E-02 0.300E-01
DAV: 51 -0.242910836133E+04 -0.13144E-02 -0.28482E-04 2319 0.475E-02 0.289E-01
DAV: 52 -0.242908882000E+04 0.19541E-01 0.21461E-03 2931 0.353E-01 0.423E-01
DAV: 53 -0.242909012210E+04 -0.13021E-02 -0.67696E-03 1932 0.611E-02 0.407E-01
DAV: 54 -0.242909003777E+04 0.84333E-04 -0.14234E-04 2103 0.122E-02 0.404E-01
DAV: 55 -0.242909028217E+04 -0.24440E-03 -0.17059E-04 1509 0.126E-02 0.406E-01
DAV: 56 -0.242909787778E+04 -0.75956E-02 -0.38797E-03 2895 0.138E-01 0.371E-01
DAV: 57 -0.242909785395E+04 0.23832E-04 -0.14468E-03 2121 0.773E-02 0.396E-01
DAV: 58 -0.242910107455E+04 -0.32206E-02 -0.78079E-04 2040 0.624E-02 0.365E-01
DAV: 59 -0.242910698182E+04 -0.59073E-02 -0.10107E-03 2760 0.126E-01 0.290E-01
DAV: 60 -0.242910976149E+04 -0.27797E-02 -0.22599E-03 2067 0.822E-02 0.268E-01
DAV: 61 -0.242911312111E+04 -0.33596E-02 -0.41192E-04 3003 0.997E-02 0.226E-01
DAV: 62 -0.242911737153E+04 -0.42504E-02 -0.12077E-03 2481 0.145E-01 0.200E-01
DAV: 63 -0.242911769151E+04 -0.31998E-03 -0.26798E-03 1995 0.652E-02 0.223E-01
DAV: 64 -0.242911707984E+04 0.61168E-03 -0.31600E-04 2355 0.373E-02 0.227E-01
DAV: 65 -0.242911785211E+04 -0.77227E-03 -0.18830E-04 2103 0.344E-02 0.223E-01
DAV: 66 -0.242911829927E+04 -0.44716E-03 -0.13251E-04 2112 0.231E-02 0.225E-01
DAV: 67 -0.242911989429E+04 -0.15950E-02 -0.63544E-05 2355 0.740E-02 0.230E-01
DAV: 68 -0.242912317410E+04 -0.32798E-02 -0.65985E-04 2418 0.999E-02 0.236E-01
DAV: 69 -0.242912659002E+04 -0.34159E-02 -0.14464E-03 2337 0.103E-01 0.258E-01
DAV: 70 -0.242912712779E+04 -0.53776E-03 -0.14053E-03 1959 0.400E-02 0.279E-01
DAV: 71 -0.242912728892E+04 -0.16113E-03 -0.24549E-05 1761 0.780E-03 0.281E-01
DAV: 72 -0.242913396079E+04 -0.66719E-02 -0.71189E-04 2733 0.162E-01 0.314E-01
DAV: 73 -0.242913878725E+04 -0.48265E-02 -0.26260E-03 2292 0.110E-01 0.355E-01
DAV: 74 -0.242913785224E+04 0.93502E-03 -0.13251E-03 1923 0.398E-02 0.373E-01
DAV: 75 -0.242913750229E+04 0.34995E-03 -0.36091E-05 1833 0.137E-02 0.372E-01
DAV: 76 -0.242913693654E+04 0.56575E-03 -0.15463E-05 1518 0.137E-02 0.368E-01
DAV: 77 -0.242913805637E+04 -0.11198E-02 -0.34963E-04 2751 0.811E-02 0.391E-01
DAV: 78 -0.242913201495E+04 0.60414E-02 -0.91663E-04 2301 0.130E-01 0.377E-01
DAV: 79 -0.242913100681E+04 0.10081E-02 -0.10458E-03 2040 0.423E-02 0.359E-01
DAV: 80 -0.242913100702E+04 -0.21380E-06 -0.19757E-04 1941 0.146E-02 0.349E-01
DAV: 81 -0.242913160339E+04 -0.59637E-03 -0.24081E-06 1446 0.141E-02 0.352E-01
DAV: 82 -0.242913545566E+04 -0.38523E-02 -0.33821E-04 2517 0.888E-02 0.373E-01
DAV: 83 -0.242913565681E+04 -0.20115E-03 -0.54897E-04 1995 0.257E-02 0.394E-01
DAV: 84 -0.242913626540E+04 -0.60859E-03 -0.87098E-05 2085 0.184E-02 0.401E-01
DAV: 85 -0.242913325107E+04 0.30143E-02 -0.13843E-04 2382 0.671E-02 0.390E-01
DAV: 86 -0.242912788273E+04 0.53683E-02 -0.10542E-03 2580 0.136E-01 0.368E-01
DAV: 87 -0.242913133854E+04 -0.34558E-02 -0.46509E-04 2121 0.829E-02 0.371E-01
DAV: 88 -0.242913157579E+04 -0.23725E-03 -0.37523E-04 2256 0.355E-02 0.388E-01
DAV: 89 -0.242913055412E+04 0.10217E-02 -0.19894E-04 2094 0.392E-02 0.392E-01
DAV: 90 -0.242913071547E+04 -0.16135E-03 -0.17029E-04 1941 0.140E-02 0.381E-01
DAV: 91 -0.242913281501E+04 -0.20995E-02 -0.64862E-05 2076 0.528E-02 0.395E-01
DAV: 92 -0.242912910421E+04 0.37108E-02 -0.14461E-04 2220 0.874E-02 0.369E-01
DAV: 93 -0.242913067084E+04 -0.15666E-02 -0.19858E-05 1617 0.374E-02 0.380E-01
DAV: 94 -0.242912934543E+04 0.13254E-02 -0.50781E-05 1977 0.412E-02 0.384E-01
DAV: 95 -0.242912765599E+04 0.16894E-02 -0.22999E-04 2328 0.455E-02 0.376E-01
DAV: 96 -0.242912645776E+04 0.11982E-02 -0.31296E-04 2274 0.382E-02 0.364E-01
DAV: 97 -0.242912605667E+04 0.40109E-03 -0.26851E-04 2733 0.657E-02 0.372E-01
DAV: 98 -0.242912947136E+04 -0.34147E-02 -0.39356E-04 2391 0.916E-02 0.394E-01
DAV: 99 -0.242913028168E+04 -0.81031E-03 -0.76267E-04 2040 0.311E-02 0.420E-01
DAV: 100 -0.242913066745E+04 -0.38577E-03 -0.11154E-04 2067 0.145E-02 0.437E-01
DAV: 101 -0.242913131094E+04 -0.64350E-03 -0.25628E-05 1671 0.157E-02 0.447E-01
DAV: 102 -0.242911346584E+04 0.17845E-01 -0.70090E-03 2904 0.525E-01 0.437E-01
DAV: 103 -0.242911017164E+04 0.32942E-02 -0.20566E-02 2004 0.160E-01 0.394E-01
DAV: 104 -0.242910826415E+04 0.19075E-02 -0.28143E-03 2103 0.780E-02 0.379E-01
DAV: 105 -0.242911013550E+04 -0.18713E-02 -0.20321E-04 2112 0.498E-02 0.340E-01
DAV: 106 -0.242911370973E+04 -0.35742E-02 -0.42828E-04 2661 0.101E-01 0.301E-01
DAV: 107 -0.242912093031E+04 -0.72206E-02 -0.96480E-04 2688 0.311E-01 0.252E-01
DAV: 108 -0.242913789694E+04 -0.16967E-01 -0.17609E-02 2517 0.468E-01 0.400E-01
DAV: 109 -0.242915318894E+04 -0.15292E-01 -0.34291E-02 2022 0.301E-01 0.601E-01
DAV: 110 -0.242915401785E+04 -0.82891E-03 -0.87926E-03 1914 0.978E-02 0.687E-01
DAV: 111 -0.242915208474E+04 0.19331E-02 -0.59748E-05 1932 0.310E-02 0.682E-01
DAV: 112 -0.242912492875E+04 0.27156E-01 -0.10342E-02 3012 0.500E-01 0.463E-01
DAV: 113 -0.242912393649E+04 0.99227E-03 -0.22031E-02 1959 0.144E-01 0.343E-01
DAV: 114 -0.242911941714E+04 0.45193E-02 -0.14881E-03 3075 0.151E-01 0.303E-01
DAV: 115 -0.242911842039E+04 0.99675E-03 -0.21172E-03 2049 0.579E-02 0.282E-01
DAV: 116 -0.242911463733E+04 0.37831E-02 -0.52242E-04 2940 0.119E-01 0.282E-01
DAV: 117 -0.242911235916E+04 0.22782E-02 -0.18515E-03 2085 0.763E-02 0.283E-01
DAV: 118 -0.242911274802E+04 -0.38886E-03 -0.56459E-04 1995 0.311E-02 0.268E-01
DAV: 119 -0.242911126152E+04 0.14865E-02 -0.45785E-05 2238 0.556E-02 0.290E-01
DAV: 120 -0.242911059923E+04 0.66229E-03 -0.32731E-04 2058 0.297E-02 0.299E-01
DAV: 121 -0.242911047541E+04 0.12382E-03 -0.11193E-04 1959 0.118E-02 0.296E-01
DAV: 122 -0.242911701556E+04 -0.65401E-02 -0.47725E-04 2778 0.196E-01 0.223E-01
DAV: 123 -0.242911690444E+04 0.11112E-03 -0.17814E-03 1977 0.487E-02 0.258E-01
DAV: 124 -0.242911758759E+04 -0.68315E-03 -0.22008E-04 2103 0.281E-02 0.254E-01
DAV: 125 -0.242911809180E+04 -0.50420E-03 -0.12299E-04 2166 0.195E-02 0.259E-01
DAV: 126 -0.242911682819E+04 0.12636E-02 -0.82744E-05 2283 0.455E-02 0.273E-01
DAV: 127 -0.242911692915E+04 -0.10096E-03 -0.88121E-05 1950 0.156E-02 0.277E-01
DAV: 128 -0.242911710906E+04 -0.17991E-03 -0.31518E-05 1743 0.767E-03 0.276E-01
DAV: 129 -0.242911739048E+04 -0.28141E-03 -0.16600E-06 1437 0.998E-03 0.274E-01
DAV: 130 -0.242911658609E+04 0.80439E-03 -0.81141E-06 1509 0.253E-02 0.282E-01
DAV: 131 -0.242911549668E+04 0.10894E-02 -0.81643E-05 2085 0.331E-02 0.290E-01
DAV: 132 -0.242911365013E+04 0.18466E-02 -0.15716E-04 2499 0.668E-02 0.309E-01
DAV: 133 -0.242911358167E+04 0.68464E-04 -0.47763E-04 1932 0.207E-02 0.300E-01
DAV: 134 -0.242911491908E+04 -0.13374E-02 -0.21162E-05 1941 0.398E-02 0.287E-01
DAV: 135 -0.242911483438E+04 0.84701E-04 -0.84758E-05 1797 0.809E-03 0.293E-01
DAV: 136 -0.242911489207E+04 -0.57690E-04 -0.22433E-06 1068 0.228E-03 0.292E-01
DAV: 137 -0.242911641383E+04 -0.15218E-02 -0.34119E-05 2211 0.495E-02 0.281E-01
DAV: 138 -0.242911586429E+04 0.54954E-03 -0.48727E-05 1950 0.203E-02 0.289E-01
DAV: 139 -0.242911712691E+04 -0.12626E-02 -0.37121E-05 2112 0.392E-02 0.285E-01
DAV: 140 -0.242911759114E+04 -0.46423E-03 -0.28963E-04 2040 0.240E-02 0.307E-01
DAV: 141 -0.242911843393E+04 -0.84279E-03 -0.63758E-05 2040 0.271E-02 0.308E-01
DAV: 142 -0.242911869201E+04 -0.25807E-03 -0.11349E-04 2049 0.146E-02 0.315E-01
DAV: 143 -0.242911929757E+04 -0.60556E-03 -0.55631E-06 1491 0.196E-02 0.315E-01
DAV: 144 -0.242911911555E+04 0.18202E-03 -0.32485E-05 1788 0.748E-03 0.319E-01
DAV: 145 -0.242911885477E+04 0.26078E-03 -0.96954E-07 1383 0.768E-03 0.319E-01
DAV: 146 -0.242911800503E+04 0.84974E-03 -0.29751E-05 1878 0.251E-02 0.317E-01
DAV: 147 -0.242912364484E+04 -0.56398E-02 -0.30924E-04 2832 0.161E-01 0.345E-01
DAV: 148 -0.242912381370E+04 -0.16886E-03 -0.14700E-03 1941 0.283E-02 0.376E-01
DAV: 149 -0.242912430031E+04 -0.48661E-03 -0.15002E-05 1572 0.153E-02 0.376E-01
DAV: 150 -0.242912380944E+04 0.49087E-03 -0.51365E-06 1482 0.126E-02 0.374E-01
DAV: 151 -0.242912336854E+04 0.44089E-03 -0.27247E-05 1761 0.119E-02 0.367E-01
DAV: 152 -0.242911822691E+04 0.51416E-02 -0.66995E-04 3048 0.153E-01 0.338E-01
DAV: 153 -0.242912650006E+04 -0.82732E-02 -0.51927E-04 2886 0.242E-01 0.345E-01
DAV: 154 -0.242912540471E+04 0.10953E-02 -0.60010E-04 1959 0.404E-02 0.362E-01
DAV: 155 -0.242912556861E+04 -0.16389E-03 -0.12123E-04 1923 0.111E-02 0.357E-01
DAV: 156 -0.242912516292E+04 0.40569E-03 -0.22195E-06 1482 0.104E-02 0.354E-01
DAV: 157 -0.242912708045E+04 -0.19175E-02 -0.81923E-05 2220 0.608E-02 0.367E-01
DAV: 158 -0.242913168842E+04 -0.46080E-02 -0.91684E-04 2778 0.128E-01 0.398E-01
DAV: 159 -0.242912451570E+04 0.71727E-02 -0.10785E-03 2733 0.185E-01 0.364E-01
DAV: 160 -0.242911462910E+04 0.98866E-02 -0.51212E-03 2841 0.290E-01 0.356E-01
DAV: 161 -0.242911278130E+04 0.18478E-02 -0.76023E-03 2022 0.101E-01 0.328E-01
DAV: 162 -0.242909083562E+04 0.21946E-01 -0.30007E-03 2985 0.392E-01 0.553E-01
DAV: 163 -0.242909537955E+04 -0.45439E-02 -0.92028E-03 1959 0.929E-02 0.462E-01
DAV: 164 -0.242909542552E+04 -0.45965E-04 -0.54395E-04 2049 0.251E-02 0.461E-01
DAV: 165 -0.242909761367E+04 -0.21882E-02 -0.91593E-05 1914 0.344E-02 0.434E-01
DAV: 166 -0.242909836602E+04 -0.75235E-03 -0.74906E-05 1941 0.153E-02 0.429E-01
DAV: 167 -0.242909627862E+04 0.20874E-02 -0.59364E-05 2112 0.342E-02 0.447E-01
DAV: 168 -0.242909550467E+04 0.77395E-03 -0.62472E-05 2076 0.242E-02 0.454E-01
DAV: 169 -0.242909431647E+04 0.11882E-02 -0.81843E-05 2049 0.234E-02 0.465E-01
DAV: 170 -0.242909381694E+04 0.49953E-03 -0.84066E-05 2031 0.123E-02 0.467E-01
DAV: 171 -0.242909385034E+04 -0.33397E-04 -0.74635E-06 1041 0.306E-03 0.466E-01
DAV: 172 -0.242908682039E+04 0.70299E-02 -0.12016E-03 2616 0.101E-01 0.503E-01
DAV: 173 -0.242908773706E+04 -0.91666E-03 -0.51389E-04 1941 0.212E-02 0.491E-01
DAV: 174 -0.242908771767E+04 0.19382E-04 -0.27493E-05 1725 0.559E-03 0.491E-01
DAV: 175 -0.242908768488E+04 0.32796E-04 -0.12759E-06 1032 0.128E-03 0.492E-01
DAV: 176 -0.242908795669E+04 -0.27181E-03 -0.20023E-06 1005 0.371E-03 0.490E-01
DAV: 177 -0.242910359689E+04 -0.15640E-01 -0.85015E-03 2967 0.273E-01 0.340E-01
DAV: 178 -0.242910688096E+04 -0.32841E-02 -0.60389E-03 2004 0.849E-02 0.332E-01
DAV: 179 -0.242910524442E+04 0.16365E-02 -0.65254E-04 2067 0.479E-02 0.373E-01
DAV: 180 -0.242910566270E+04 -0.41829E-03 -0.38904E-05 1941 0.218E-02 0.359E-01
DAV: 181 -0.242910530435E+04 0.35835E-03 0.53567E-05 2256 0.420E-02 0.376E-01
DAV: 182 -0.242910550717E+04 -0.20281E-03 0.70458E-05 2625 0.256E-01 0.471E-01
DAV: 183 -0.242910619772E+04 -0.69055E-03 -0.58569E-03 1896 0.573E-02 0.483E-01
DAV: 184 -0.242910037772E+04 0.58200E-02 -0.10597E-04 2517 0.940E-02 0.520E-01
DAV: 185 -0.242910135255E+04 -0.97482E-03 -0.27637E-04 1977 0.246E-02 0.504E-01
DAV: 186 -0.242910113294E+04 0.21960E-03 -0.44665E-05 1887 0.775E-03 0.507E-01
DAV: 187 -0.242908957340E+04 0.11560E-01 -0.18687E-03 2940 0.167E-01 0.569E-01
DAV: 188 -0.242909989218E+04 -0.10319E-01 -0.49539E-03 2508 0.178E-01 0.454E-01
DAV: 189 -0.242910128736E+04 -0.13952E-02 -0.94488E-04 2031 0.307E-02 0.447E-01
DAV: 190 -0.242910269380E+04 -0.14064E-02 0.46373E-04 2454 0.689E-02 0.417E-01
DAV: 191 -0.242910476921E+04 -0.20754E-02 -0.39368E-04 2094 0.445E-02 0.386E-01
DAV: 192 -0.242910792504E+04 -0.31558E-02 0.31608E-04 2769 0.147E-01 0.324E-01
DAV: 193 -0.242910890657E+04 -0.98153E-03 -0.20629E-03 1977 0.442E-02 0.319E-01
DAV: 194 -0.242910894527E+04 -0.38693E-04 -0.12062E-04 2076 0.115E-02 0.320E-01
DAV: 195 -0.242910984827E+04 -0.90300E-03 -0.80001E-06 1500 0.218E-02 0.306E-01
DAV: 196 -0.242911175135E+04 -0.19031E-02 -0.15591E-04 2274 0.487E-02 0.276E-01
DAV: 197 -0.242911711818E+04 -0.53668E-02 -0.78018E-04 2823 0.172E-01 0.227E-01
DAV: 198 -0.242911883493E+04 -0.17167E-02 -0.34094E-03 2049 0.786E-02 0.256E-01
DAV: 199 -0.242911952185E+04 -0.68692E-03 -0.50156E-04 2310 0.518E-02 0.265E-01
DAV: 200 -0.242911886925E+04 0.65260E-03 -0.22807E-04 2400 0.420E-02
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
44 F= -.24291189E+04 E0= -.24291534E+04 d E =0.131242E-01
curvature: -0.00 expect dE=-0.324E-04 dE for cont linesearch -0.288E-06
ZBRENT: interpolating
opt : 0.6123 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912007206E+04 -0.55021E-03 -0.19276E-04 2148 0.586E-02 0.268E-01
DAV: 2 -0.242911339450E+04 0.66776E-02 -0.61055E-03 3066 0.199E-01 0.247E-01
DAV: 3 -0.242911046125E+04 0.29332E-02 -0.66153E-03 2040 0.107E-01 0.223E-01
DAV: 4 -0.242910924912E+04 0.12121E-02 -0.12391E-03 2076 0.491E-02 0.230E-01
DAV: 5 -0.242911123230E+04 -0.19832E-02 -0.43595E-04 2076 0.396E-02 0.223E-01
DAV: 6 -0.242912794109E+04 -0.16709E-01 -0.71710E-03 2688 0.493E-01 0.315E-01
DAV: 7 -0.242913912101E+04 -0.11180E-01 -0.27030E-02 2049 0.256E-01 0.421E-01
DAV: 8 -0.242912443731E+04 0.14684E-01 -0.12959E-02 2112 0.332E-01 0.280E-01
DAV: 9 -0.242911482266E+04 0.96147E-02 -0.10876E-02 2427 0.281E-01 0.270E-01
DAV: 10 -0.242909997536E+04 0.14847E-01 -0.59062E-03 2445 0.350E-01 0.384E-01
DAV: 11 -0.242911270190E+04 -0.12727E-01 -0.96608E-03 2202 0.269E-01 0.239E-01
DAV: 12 -0.242911416601E+04 -0.14641E-02 -0.46634E-03 2040 0.818E-02 0.245E-01
DAV: 13 -0.242912199788E+04 -0.78319E-02 -0.15817E-03 2994 0.248E-01 0.230E-01
DAV: 14 -0.242913682435E+04 -0.14826E-01 -0.10226E-02 2616 0.410E-01 0.343E-01
DAV: 15 -0.242913489655E+04 0.19278E-02 -0.14631E-02 1932 0.127E-01 0.428E-01
DAV: 16 -0.242913208213E+04 0.28144E-02 -0.46530E-04 2373 0.698E-02 0.398E-01
DAV: 17 -0.242913319637E+04 -0.11142E-02 -0.77636E-04 1986 0.379E-02 0.370E-01
DAV: 18 -0.242913637190E+04 -0.31755E-02 -0.19084E-04 2283 0.705E-02 0.390E-01
DAV: 19 -0.242913446424E+04 0.19077E-02 -0.16491E-04 2085 0.413E-02 0.394E-01
DAV: 20 -0.242913270584E+04 0.17584E-02 -0.43109E-04 2310 0.486E-02 0.426E-01
DAV: 21 -0.242913204069E+04 0.66514E-03 -0.25369E-04 1950 0.204E-02 0.396E-01
DAV: 22 -0.242913205369E+04 -0.12995E-04 -0.42711E-04 2022 0.223E-02 0.354E-01
DAV: 23 -0.242912604912E+04 0.60046E-02 -0.42811E-03 2958 0.175E-01 0.244E-01
DAV: 24 -0.242912293101E+04 0.31181E-02 -0.59703E-03 2238 0.144E-01 0.228E-01
DAV: 25 -0.242911811263E+04 0.48184E-02 -0.13861E-03 2868 0.173E-01 0.242E-01
DAV: 26 -0.242911489294E+04 0.32197E-02 -0.51134E-03 2031 0.138E-01 0.283E-01
DAV: 27 -0.242910237136E+04 0.12522E-01 0.30579E-03 2895 0.293E-01 0.390E-01
DAV: 28 -0.242910486235E+04 -0.24910E-02 -0.50425E-03 1968 0.712E-02 0.402E-01
DAV: 29 -0.242910490705E+04 -0.44706E-04 -0.28003E-04 2040 0.179E-02 0.393E-01
DAV: 30 -0.242910674857E+04 -0.18415E-02 -0.13854E-04 2382 0.486E-02 0.369E-01
DAV: 31 -0.242910626239E+04 0.48618E-03 -0.26122E-03 1878 0.564E-02 0.316E-01
DAV: 32 -0.242910455836E+04 0.17040E-02 -0.12939E-04 2553 0.461E-02 0.332E-01
DAV: 33 -0.242910598085E+04 -0.14225E-02 -0.73825E-05 2148 0.351E-02 0.316E-01
DAV: 34 -0.242910340297E+04 0.25779E-02 -0.21111E-04 2634 0.695E-02 0.349E-01
DAV: 35 -0.242910373548E+04 -0.33251E-03 -0.43853E-04 1923 0.191E-02 0.352E-01
DAV: 36 -0.242910194219E+04 0.17933E-02 -0.87860E-05 1887 0.321E-02 0.358E-01
DAV: 37 -0.242910137631E+04 0.56588E-03 -0.13637E-04 1977 0.123E-02 0.348E-01
DAV: 38 -0.242910023780E+04 0.11385E-02 -0.97848E-05 1905 0.206E-02 0.348E-01
DAV: 39 -0.242910691850E+04 -0.66807E-02 -0.24985E-03 3138 0.159E-01 0.290E-01
DAV: 40 -0.242910729472E+04 -0.37622E-03 -0.20588E-03 1932 0.382E-02 0.302E-01
DAV: 41 -0.242910792851E+04 -0.63379E-03 -0.84809E-06 1545 0.143E-02 0.296E-01
DAV: 42 -0.242910749950E+04 0.42901E-03 0.22538E-06 1518 0.135E-02 0.300E-01
DAV: 43 -0.242910688678E+04 0.61272E-03 -0.45918E-06 1437 0.126E-02 0.306E-01
DAV: 44 -0.242910808191E+04 -0.11951E-02 0.95109E-06 1527 0.266E-02 0.293E-01
DAV: 45 -0.242910704144E+04 0.10405E-02 -0.43103E-05 2004 0.240E-02 0.310E-01
DAV: 46 -0.242910683354E+04 0.20790E-03 -0.18704E-05 1536 0.666E-03 0.312E-01
DAV: 47 -0.242910625116E+04 0.58238E-03 -0.54531E-05 2031 0.188E-02 0.309E-01
DAV: 48 -0.242910645863E+04 -0.20747E-03 -0.36030E-05 1725 0.764E-03 0.307E-01
DAV: 49 -0.242910155024E+04 0.49084E-02 -0.55326E-04 2661 0.104E-01 0.341E-01
DAV: 50 -0.242910121433E+04 0.33591E-03 -0.57841E-04 1959 0.195E-02 0.339E-01
DAV: 51 -0.242910059085E+04 0.62348E-03 -0.30163E-05 1554 0.139E-02 0.341E-01
DAV: 52 -0.242910436602E+04 -0.37752E-02 -0.57185E-04 2382 0.793E-02 0.315E-01
DAV: 53 -0.242910420653E+04 0.15949E-03 -0.27812E-04 1905 0.130E-02 0.323E-01
DAV: 54 -0.242910263726E+04 0.15693E-02 -0.10287E-04 1977 0.353E-02 0.331E-01
DAV: 55 -0.242910443035E+04 -0.17931E-02 -0.13062E-04 1950 0.366E-02 0.318E-01
DAV: 56 -0.242910276880E+04 0.16615E-02 -0.30053E-05 1698 0.360E-02 0.338E-01
DAV: 57 -0.242911263829E+04 -0.98695E-02 -0.32156E-03 3084 0.242E-01 0.264E-01
DAV: 58 -0.242911388004E+04 -0.12418E-02 -0.47570E-03 1959 0.606E-02 0.304E-01
DAV: 59 -0.242911469578E+04 -0.81574E-03 -0.43626E-05 1950 0.246E-02 0.295E-01
DAV: 60 -0.242911754887E+04 -0.28531E-02 -0.22073E-04 2760 0.837E-02 0.274E-01
DAV: 61 -0.242912717261E+04 -0.96237E-02 -0.29846E-03 2733 0.299E-01 0.288E-01
DAV: 62 -0.242915725499E+04 -0.30082E-01 -0.21030E-02 2616 0.631E-01 0.480E-01
DAV: 63 -0.242917106532E+04 -0.13810E-01 -0.48596E-02 2022 0.239E-01 0.686E-01
DAV: 64 -0.242917074656E+04 0.31876E-03 -0.30233E-03 1986 0.568E-02 0.715E-01
DAV: 65 -0.242917096306E+04 -0.21650E-03 -0.46704E-05 1923 0.761E-03 0.714E-01
DAV: 66 -0.242916971781E+04 0.12453E-02 -0.13765E-05 1509 0.159E-02 0.713E-01
DAV: 67 -0.242918639824E+04 -0.16680E-01 -0.12230E-03 2823 0.194E-01 0.787E-01
DAV: 68 -0.242918657062E+04 -0.17237E-03 -0.20414E-03 1923 0.329E-02 0.822E-01
DAV: 69 -0.242918519023E+04 0.13804E-02 -0.24136E-05 1662 0.154E-02 0.818E-01
DAV: 70 -0.242918468751E+04 0.50272E-03 -0.26783E-05 1707 0.792E-03 0.813E-01
DAV: 71 -0.242918130704E+04 0.33805E-02 -0.79094E-05 2247 0.375E-02 0.792E-01
DAV: 72 -0.242915569038E+04 0.25617E-01 -0.45227E-03 2967 0.317E-01 0.658E-01
DAV: 73 -0.242915424165E+04 0.14487E-02 -0.93272E-03 1968 0.868E-02 0.576E-01
DAV: 74 -0.242915184053E+04 0.24011E-02 -0.24665E-04 2733 0.437E-02 0.557E-01
DAV: 75 -0.242914860951E+04 0.32310E-02 -0.25297E-04 2697 0.571E-02 0.531E-01
DAV: 76 -0.242914255719E+04 0.60523E-02 -0.76420E-04 2769 0.110E-01 0.481E-01
DAV: 77 -0.242912624092E+04 0.16316E-01 -0.62461E-03 2832 0.351E-01 0.344E-01
DAV: 78 -0.242912530553E+04 0.93539E-03 -0.13531E-02 2022 0.123E-01 0.269E-01
DAV: 79 -0.242912490038E+04 0.40515E-03 -0.61811E-04 2058 0.304E-02 0.257E-01
DAV: 80 -0.242912535305E+04 -0.45268E-03 -0.12737E-05 1482 0.134E-02 0.258E-01
DAV: 81 -0.242912660096E+04 -0.12479E-02 -0.11410E-04 2391 0.377E-02 0.268E-01
DAV: 82 -0.242912731699E+04 -0.71603E-03 -0.61571E-04 2040 0.328E-02 0.294E-01
DAV: 83 -0.242912734791E+04 -0.30920E-04 -0.86142E-05 1878 0.102E-02 0.298E-01
DAV: 84 -0.242912629328E+04 0.10546E-02 -0.13029E-05 1563 0.280E-02 0.292E-01
DAV: 85 -0.242912612459E+04 0.16870E-03 -0.91329E-05 1923 0.986E-03 0.284E-01
DAV: 86 -0.242912543449E+04 0.69009E-03 -0.11511E-05 1572 0.205E-02 0.277E-01
DAV: 87 -0.242912382172E+04 0.16128E-02 -0.14235E-04 2283 0.471E-02 0.270E-01
DAV: 88 -0.242912179472E+04 0.20270E-02 -0.39615E-04 2337 0.633E-02 0.259E-01
DAV: 89 -0.242912200797E+04 -0.21326E-03 -0.47120E-04 1905 0.211E-02 0.244E-01
DAV: 90 -0.242912107118E+04 0.93680E-03 -0.14101E-05 1581 0.287E-02 0.244E-01
DAV: 91 -0.242912123184E+04 -0.16067E-03 -0.76358E-05 1968 0.104E-02 0.237E-01
DAV: 92 -0.242912069675E+04 0.53510E-03 -0.48502E-04 2058 0.302E-02 0.269E-01
DAV: 93 -0.242911633966E+04 0.43571E-02 -0.44536E-04 2697 0.130E-01 0.284E-01
DAV: 94 -0.242911626107E+04 0.78590E-04 -0.13202E-03 1941 0.312E-02 0.256E-01
DAV: 95 -0.242911715843E+04 -0.89736E-03 -0.36973E-05 1968 0.275E-02 0.247E-01
DAV: 96 -0.242911936047E+04 -0.22020E-02 -0.22214E-04 2373 0.691E-02 0.242E-01
DAV: 97 -0.242910052678E+04 0.18834E-01 0.74095E-03 2796 0.431E-01 0.421E-01
DAV: 98 -0.242911541172E+04 -0.14885E-01 -0.26615E-03 2760 0.322E-01 0.252E-01
DAV: 99 -0.242912617930E+04 -0.10768E-01 -0.61725E-03 2904 0.323E-01 0.282E-01
DAV: 100 -0.242913493885E+04 -0.87595E-02 -0.11010E-02 2292 0.229E-01 0.373E-01
DAV: 101 -0.242914231272E+04 -0.73739E-02 -0.77770E-03 2166 0.172E-01 0.474E-01
DAV: 102 -0.242913488541E+04 0.74273E-02 -0.28045E-03 2112 0.149E-01 0.441E-01
DAV: 103 -0.242913489390E+04 -0.84933E-05 -0.19795E-03 1941 0.388E-02 0.386E-01
DAV: 104 -0.242913400400E+04 0.88990E-03 -0.56333E-05 2004 0.209E-02 0.375E-01
DAV: 105 -0.242913112478E+04 0.28792E-02 -0.21505E-04 2517 0.674E-02 0.352E-01
DAV: 106 -0.242912928547E+04 0.18393E-02 -0.69646E-04 2355 0.532E-02 0.323E-01
DAV: 107 -0.242912217266E+04 0.71128E-02 -0.11562E-03 3012 0.193E-01 0.285E-01
DAV: 108 -0.242912465770E+04 -0.24850E-02 -0.16219E-03 2022 0.687E-02 0.261E-01
DAV: 109 -0.242912624419E+04 -0.15865E-02 -0.15488E-04 2337 0.472E-02 0.268E-01
DAV: 110 -0.242912493355E+04 0.13106E-02 -0.12993E-04 2103 0.383E-02 0.266E-01
DAV: 111 -0.242912363180E+04 0.13017E-02 -0.13440E-04 2355 0.391E-02 0.261E-01
DAV: 112 -0.242912450556E+04 -0.87376E-03 -0.13713E-04 2112 0.295E-02 0.254E-01
DAV: 113 -0.242912445735E+04 0.48215E-04 -0.49012E-05 1914 0.735E-03 0.258E-01
DAV: 114 -0.242912324742E+04 0.12099E-02 -0.23297E-05 1671 0.347E-02 0.254E-01
DAV: 115 -0.242912237988E+04 0.86753E-03 -0.18965E-04 2058 0.285E-02 0.247E-01
DAV: 116 -0.242912222109E+04 0.15880E-03 -0.12941E-04 1977 0.126E-02 0.240E-01
DAV: 117 -0.242912188660E+04 0.33448E-03 -0.59236E-05 1959 0.156E-02 0.251E-01
DAV: 118 -0.242912271449E+04 -0.82789E-03 -0.16084E-05 1599 0.259E-02 0.254E-01
DAV: 119 -0.242912372623E+04 -0.10117E-02 -0.14121E-04 2274 0.333E-02 0.259E-01
DAV: 120 -0.242912395524E+04 -0.22901E-03 -0.16836E-04 1977 0.139E-02 0.270E-01
DAV: 121 -0.242912423176E+04 -0.27652E-03 -0.76406E-06 1482 0.874E-03 0.265E-01
DAV: 122 -0.242912346158E+04 0.77018E-03 -0.58888E-05 2184 0.249E-02 0.255E-01
DAV: 123 -0.242912219277E+04 0.12688E-02 -0.18068E-04 2544 0.413E-02 0.243E-01
DAV: 124 -0.242912185420E+04 0.33858E-03 -0.25180E-04 2040 0.197E-02 0.232E-01
DAV: 125 -0.242912161021E+04 0.24399E-03 -0.10375E-05 1419 0.896E-03 0.231E-01
DAV: 126 -0.242912110465E+04 0.50556E-03 -0.11407E-05 1464 0.163E-02 0.230E-01
DAV: 127 -0.242912023985E+04 0.86480E-03 -0.12163E-04 2139 0.303E-02 0.224E-01
DAV: 128 -0.242912039254E+04 -0.15269E-03 -0.89875E-05 1887 0.102E-02 0.220E-01
DAV: 129 -0.242912040020E+04 -0.76580E-05 -0.22396E-06 996 0.167E-03
45 F= -.24291204E+04 E0= -.24291538E+04 d E =0.115932E-01
curvature: -0.00 expect dE=-0.103E-04 dE for cont linesearch -0.830E-07
ZBRENT: interpolating
opt : 0.6122 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912020268E+04 0.18985E-03 -0.23122E-07 1194 0.601E-03 0.221E-01
DAV: 2 -0.242911418341E+04 0.60193E-02 -0.51662E-03 3084 0.182E-01 0.228E-01
DAV: 3 -0.242911271045E+04 0.14730E-02 -0.42675E-03 1995 0.710E-02 0.205E-01
DAV: 4 -0.242911140121E+04 0.13092E-02 -0.28593E-04 2166 0.382E-02 0.217E-01
DAV: 5 -0.242912575343E+04 -0.14352E-01 -0.54003E-03 2553 0.410E-01 0.238E-01
DAV: 6 -0.242914253223E+04 -0.16779E-01 -0.25196E-02 2373 0.394E-01 0.367E-01
DAV: 7 -0.242911912728E+04 0.23405E-01 -0.19474E-02 2310 0.553E-01 0.232E-01
DAV: 8 -0.242910666038E+04 0.12467E-01 -0.19634E-02 2481 0.342E-01 0.314E-01
DAV: 9 -0.242910378576E+04 0.28746E-02 -0.12499E-02 2031 0.132E-01 0.327E-01
DAV: 10 -0.242909866799E+04 0.51178E-02 -0.10400E-03 2841 0.100E-01 0.352E-01
DAV: 11 -0.242911579234E+04 -0.17124E-01 -0.11091E-02 2760 0.430E-01 0.203E-01
DAV: 12 -0.242912206675E+04 -0.62744E-02 -0.18044E-02 2085 0.201E-01 0.234E-01
DAV: 13 -0.242912078602E+04 0.12807E-02 -0.45087E-03 2013 0.863E-02 0.257E-01
DAV: 14 -0.242912026273E+04 0.52330E-03 -0.43997E-04 2049 0.306E-02 0.258E-01
DAV: 15 -0.242912067807E+04 -0.41535E-03 -0.12621E-04 2058 0.161E-02 0.250E-01
DAV: 16 -0.242912140458E+04 -0.72651E-03 -0.22448E-05 1671 0.211E-02 0.249E-01
DAV: 17 -0.242912507559E+04 -0.36710E-02 -0.35422E-04 2580 0.103E-01 0.255E-01
DAV: 18 -0.242912419147E+04 0.88412E-03 -0.40574E-04 1977 0.291E-02 0.263E-01
DAV: 19 -0.242912488953E+04 -0.69806E-03 -0.57281E-05 1905 0.196E-02 0.265E-01
DAV: 20 -0.242912268670E+04 0.22028E-02 -0.75235E-05 2220 0.599E-02 0.256E-01
DAV: 21 -0.242911934992E+04 0.33368E-02 -0.80250E-04 2661 0.970E-02 0.248E-01
DAV: 22 -0.242912034930E+04 -0.99938E-03 -0.93744E-04 1977 0.347E-02 0.235E-01
DAV: 23 -0.242912010240E+04 0.24690E-03 -0.55022E-05 1815 0.109E-02 0.236E-01
DAV: 24 -0.242912078982E+04 -0.68742E-03 -0.59753E-06 1509 0.214E-02 0.232E-01
DAV: 25 -0.242912105825E+04 -0.26842E-03 -0.96168E-04 2778 0.137E-01 0.214E-01
DAV: 26 -0.242912134905E+04 -0.29080E-03 -0.19011E-03 1923 0.327E-02 0.225E-01
DAV: 27 -0.242912256627E+04 -0.12172E-02 -0.60346E-05 2202 0.401E-02 0.225E-01
DAV: 28 -0.242912072458E+04 0.18417E-02 -0.79219E-05 2265 0.566E-02 0.226E-01
DAV: 29 -0.242912176896E+04 -0.10444E-02 -0.65085E-06 1554 0.324E-02 0.224E-01
DAV: 30 -0.242912539321E+04 -0.36242E-02 -0.33512E-04 2490 0.109E-01 0.233E-01
DAV: 31 -0.242914129504E+04 -0.15902E-01 -0.83894E-03 2724 0.389E-01 0.344E-01
DAV: 32 -0.242912047590E+04 0.20819E-01 -0.89130E-03 2679 0.499E-01 0.242E-01
DAV: 33 -0.242912003826E+04 0.43764E-03 -0.55583E-03 1977 0.569E-02 0.212E-01
DAV: 34 -0.242911218988E+04 0.78484E-02 -0.16341E-03 2985 0.234E-01 0.264E-01
DAV: 35 -0.242911421105E+04 -0.20212E-02 -0.22338E-03 2022 0.608E-02 0.231E-01
DAV: 36 -0.242911381698E+04 0.39407E-03 -0.27082E-04 1923 0.200E-02 0.231E-01
DAV: 37 -0.242911399507E+04 -0.17809E-03 -0.18839E-05 1599 0.931E-03 0.227E-01
DAV: 38 -0.242911516158E+04 -0.11665E-02 -0.34850E-04 2571 0.454E-02 0.222E-01
DAV: 39 -0.242911446337E+04 0.69821E-03 -0.31406E-04 2067 0.251E-02 0.237E-01
DAV: 40 -0.242911610426E+04 -0.16409E-02 -0.52170E-05 2328 0.532E-02 0.226E-01
DAV: 41 -0.242912102073E+04 -0.49165E-02 -0.10133E-03 2859 0.163E-01 0.218E-01
DAV: 42 -0.242912539913E+04 -0.43784E-02 -0.38427E-03 2400 0.145E-01 0.263E-01
DAV: 43 -0.242913219615E+04 -0.67970E-02 -0.18038E-03 2346 0.194E-01 0.313E-01
DAV: 44 -0.242913287624E+04 -0.68009E-03 -0.54740E-03 1923 0.737E-02 0.370E-01
DAV: 45 -0.242913322367E+04 -0.34743E-03 -0.60542E-05 2031 0.148E-02 0.372E-01
DAV: 46 -0.242913434392E+04 -0.11202E-02 -0.40393E-05 1941 0.269E-02 0.380E-01
DAV: 47 -0.242912159204E+04 0.12752E-01 -0.30691E-03 2751 0.311E-01 0.327E-01
DAV: 48 -0.242911906864E+04 0.25234E-02 -0.77016E-03 2031 0.113E-01 0.279E-01
DAV: 49 -0.242911501990E+04 0.40487E-02 -0.11501E-03 2697 0.131E-01 0.287E-01
DAV: 50 -0.242911387368E+04 0.11462E-02 -0.27349E-03 2031 0.663E-02 0.266E-01
DAV: 51 -0.242911223162E+04 0.16421E-02 -0.53549E-05 2229 0.448E-02 0.285E-01
DAV: 52 -0.242909245401E+04 0.19778E-01 0.45581E-03 2931 0.376E-01 0.447E-01
DAV: 53 -0.242909986464E+04 -0.74106E-02 -0.71073E-03 2040 0.124E-01 0.378E-01
DAV: 54 -0.242909977718E+04 0.87460E-04 -0.85087E-04 1977 0.314E-02 0.369E-01
DAV: 55 -0.242909942878E+04 0.34840E-03 -0.58790E-05 1869 0.130E-02 0.366E-01
DAV: 56 -0.242909790808E+04 0.15207E-02 -0.10023E-04 1716 0.286E-02 0.375E-01
DAV: 57 -0.242909546199E+04 0.24461E-02 -0.11508E-03 2481 0.551E-02 0.367E-01
DAV: 58 -0.242909758466E+04 -0.21227E-02 -0.31127E-04 2130 0.427E-02 0.346E-01
DAV: 59 -0.242909655363E+04 0.10310E-02 -0.94508E-05 1905 0.224E-02 0.354E-01
DAV: 60 -0.242909590731E+04 0.64633E-03 -0.57510E-05 1797 0.143E-02 0.356E-01
DAV: 61 -0.242909578881E+04 0.11850E-03 -0.37119E-05 1698 0.670E-03 0.356E-01
DAV: 62 -0.242910544117E+04 -0.96524E-02 -0.76394E-03 2751 0.194E-01 0.292E-01
DAV: 63 -0.242910452217E+04 0.91900E-03 -0.15097E-03 1995 0.494E-02 0.308E-01
DAV: 64 -0.242910051473E+04 0.40074E-02 -0.93392E-04 2652 0.856E-02 0.327E-01
DAV: 65 -0.242910056131E+04 -0.46580E-04 -0.42703E-04 1914 0.175E-02 0.320E-01
DAV: 66 -0.242910066290E+04 -0.10159E-03 -0.54062E-05 1536 0.116E-02 0.313E-01
DAV: 67 -0.242911115065E+04 -0.10488E-01 -0.10334E-02 2796 0.244E-01 0.240E-01
DAV: 68 -0.242911400793E+04 -0.28573E-02 -0.45643E-03 2031 0.871E-02 0.244E-01
DAV: 69 -0.242911442766E+04 -0.41972E-03 -0.84904E-04 1995 0.319E-02 0.245E-01
DAV: 70 -0.242911513689E+04 -0.70924E-03 -0.15508E-05 1635 0.217E-02 0.240E-01
DAV: 71 -0.242911410206E+04 0.10348E-02 -0.79355E-06 1716 0.295E-02 0.250E-01
DAV: 72 -0.242910926793E+04 0.48341E-02 0.69590E-05 2715 0.121E-01 0.289E-01
DAV: 73 -0.242910969917E+04 -0.43124E-03 -0.90544E-04 1941 0.260E-02 0.276E-01
DAV: 74 -0.242911101215E+04 -0.13130E-02 0.27556E-05 1761 0.317E-02 0.263E-01
DAV: 75 -0.242911157020E+04 -0.55805E-03 -0.80436E-05 1914 0.148E-02 0.261E-01
DAV: 76 -0.242911130284E+04 0.26736E-03 -0.13600E-05 1572 0.115E-02 0.264E-01
DAV: 77 -0.242911075541E+04 0.54743E-03 -0.10785E-04 2382 0.594E-02 0.262E-01
DAV: 78 -0.242911329010E+04 -0.25347E-02 -0.29681E-04 2400 0.701E-02 0.233E-01
DAV: 79 -0.242911641124E+04 -0.31211E-02 -0.65534E-04 2490 0.960E-02 0.211E-01
DAV: 80 -0.242911718965E+04 -0.77841E-03 -0.11763E-03 2004 0.381E-02 0.217E-01
DAV: 81 -0.242911782287E+04 -0.63322E-03 -0.14158E-05 1626 0.214E-02 0.214E-01
DAV: 82 -0.242911527336E+04 0.25495E-02 -0.16631E-04 2283 0.723E-02 0.240E-01
DAV: 83 -0.242911532501E+04 -0.51656E-04 -0.22880E-04 1923 0.167E-02 0.229E-01
DAV: 84 -0.242911543559E+04 -0.11057E-03 -0.23855E-05 1671 0.637E-03 0.228E-01
DAV: 85 -0.242911730127E+04 -0.18657E-02 -0.67269E-05 2292 0.553E-02 0.212E-01
DAV: 86 -0.242911876033E+04 -0.14591E-02 -0.36200E-04 2229 0.481E-02 0.211E-01
DAV: 87 -0.242912360774E+04 -0.48474E-02 -0.41596E-04 2535 0.154E-01 0.217E-01
DAV: 88 -0.242912242456E+04 0.11832E-02 -0.11707E-03 1986 0.502E-02 0.222E-01
DAV: 89 -0.242912155420E+04 0.87036E-03 -0.35680E-05 1788 0.281E-02 0.221E-01
DAV: 90 -0.242912090627E+04 0.64793E-03 -0.11694E-04 2013 0.247E-02 0.219E-01
DAV: 91 -0.242912091723E+04 -0.10956E-04 -0.75602E-05 1914 0.911E-03 0.219E-01
DAV: 92 -0.242913160204E+04 -0.10685E-01 -0.92449E-04 2940 0.329E-01 0.258E-01
DAV: 93 -0.242913200881E+04 -0.40677E-03 -0.67247E-03 1923 0.608E-02 0.299E-01
DAV: 94 -0.242913298163E+04 -0.97282E-03 -0.10560E-04 2094 0.329E-02 0.300E-01
DAV: 95 -0.242913370104E+04 -0.71941E-03 -0.11373E-04 2058 0.191E-02 0.304E-01
DAV: 96 -0.242913483661E+04 -0.11356E-02 -0.34057E-05 1725 0.274E-02 0.312E-01
DAV: 97 -0.242912603101E+04 0.88056E-02 -0.11135E-03 2490 0.206E-01 0.276E-01
DAV: 98 -0.242912083574E+04 0.51953E-02 -0.43553E-03 2355 0.160E-01 0.244E-01
DAV: 99 -0.242911807529E+04 0.27604E-02 -0.32556E-03 2157 0.117E-01 0.222E-01
DAV: 100 -0.242911120235E+04 0.68729E-02 -0.10878E-03 3021 0.211E-01 0.281E-01
DAV: 101 -0.242911660293E+04 -0.54006E-02 -0.12623E-03 2193 0.149E-01 0.213E-01
DAV: 102 -0.242911930843E+04 -0.27055E-02 -0.95815E-04 2688 0.892E-02 0.205E-01
DAV: 103 -0.242912151633E+04 -0.22079E-02 -0.95390E-04 2364 0.773E-02 0.215E-01
DAV: 104 -0.242912140043E+04 0.11590E-03 -0.71739E-04 2004 0.381E-02 0.226E-01
DAV: 105 -0.242912245965E+04 -0.10592E-02 -0.14020E-04 2490 0.372E-02 0.233E-01
DAV: 106 -0.242912224519E+04 0.21446E-03 -0.15930E-04 1923 0.136E-02 0.239E-01
DAV: 107 -0.242912038300E+04 0.18622E-02 -0.99174E-05 2409 0.592E-02 0.230E-01
DAV: 108 -0.242912037257E+04 0.10427E-04 -0.25220E-04 1950 0.126E-02 0.222E-01
DAV: 109 -0.242912020991E+04 0.16266E-03 -0.23899E-06 1464 0.584E-03 0.223E-01
DAV: 110 -0.242911980189E+04 0.40802E-03 -0.68100E-06 1491 0.141E-02 0.222E-01
DAV: 111 -0.242911981225E+04 -0.10360E-04 -0.22014E-05 1365 0.438E-03 0.219E-01
DAV: 112 -0.242911846451E+04 0.13477E-02 -0.71639E-05 2247 0.443E-02 0.230E-01
DAV: 113 -0.242912072032E+04 -0.22558E-02 -0.98186E-05 2553 0.704E-02 0.230E-01
DAV: 114 -0.242912378002E+04 -0.30597E-02 -0.68689E-04 2571 0.965E-02 0.247E-01
DAV: 115 -0.242912009658E+04 0.36834E-02 -0.48689E-04 2499 0.109E-01 0.250E-01
DAV: 116 -0.242911631087E+04 0.37857E-02 -0.11938E-03 2643 0.114E-01 0.257E-01
DAV: 117 -0.242910961620E+04 0.66947E-02 -0.18333E-03 2418 0.176E-01 0.332E-01
DAV: 118 -0.242911055663E+04 -0.94043E-03 -0.29388E-03 1923 0.501E-02 0.288E-01
DAV: 119 -0.242910999269E+04 0.56393E-03 -0.68008E-05 2103 0.161E-02 0.297E-01
DAV: 120 -0.242910958893E+04 0.40377E-03 -0.38069E-05 1869 0.110E-02 0.300E-01
DAV: 121 -0.242910962343E+04 -0.34499E-04 -0.17114E-05 1248 0.444E-03 0.298E-01
DAV: 122 -0.242910999032E+04 -0.36690E-03 -0.26032E-05 1743 0.122E-02 0.287E-01
DAV: 123 -0.242911009741E+04 -0.10709E-03 -0.13616E-05 1545 0.641E-03 0.284E-01
DAV: 124 -0.242910993518E+04 0.16223E-03 -0.51697E-06 1248 0.485E-03 0.287E-01
DAV: 125 -0.242910998372E+04 -0.48542E-04 -0.73020E-07 951 0.237E-03 0.286E-01
DAV: 126 -0.242910951147E+04 0.47225E-03 0.39183E-06 1437 0.146E-02 0.293E-01
DAV: 127 -0.242910480660E+04 0.47049E-02 0.28759E-04 2544 0.979E-02 0.353E-01
DAV: 128 -0.242910758616E+04 -0.27796E-02 -0.15039E-04 2094 0.566E-02 0.311E-01
DAV: 129 -0.242911205402E+04 -0.44679E-02 -0.37031E-04 2625 0.122E-01 0.257E-01
DAV: 130 -0.242911540285E+04 -0.33488E-02 -0.13876E-03 2319 0.994E-02 0.239E-01
DAV: 131 -0.242911563165E+04 -0.22880E-03 -0.11185E-03 1887 0.318E-02 0.254E-01
DAV: 132 -0.242912207735E+04 -0.64457E-02 -0.76401E-04 2715 0.204E-01 0.224E-01
DAV: 133 -0.242912214074E+04 -0.63389E-04 -0.23419E-03 1950 0.373E-02 0.250E-01
DAV: 134 -0.242912689613E+04 -0.47554E-02 -0.61058E-04 2661 0.139E-01 0.260E-01
DAV: 135 -0.242912451752E+04 0.23786E-02 -0.28345E-04 2202 0.676E-02 0.257E-01
DAV: 136 -0.242912171718E+04 0.28003E-02 -0.42931E-04 2715 0.864E-02 0.246E-01
DAV: 137 -0.242911970302E+04 0.20142E-02 -0.91131E-04 2391 0.724E-02 0.228E-01
DAV: 138 -0.242911963336E+04 0.69657E-04 -0.64913E-04 1923 0.273E-02 0.216E-01
DAV: 139 -0.242911867738E+04 0.95599E-03 -0.37986E-05 2067 0.318E-02 0.217E-01
DAV: 140 -0.242911913863E+04 -0.46125E-03 -0.37302E-05 1905 0.152E-02 0.213E-01
DAV: 141 -0.242911932320E+04 -0.18458E-03 -0.11814E-05 1446 0.911E-03 0.211E-01
DAV: 142 -0.242911987913E+04 -0.55592E-03 -0.93013E-05 2067 0.230E-02 0.206E-01
DAV: 143 -0.242912197372E+04 -0.20946E-02 -0.16659E-04 2598 0.855E-02 0.211E-01
DAV: 144 -0.242912506629E+04 -0.30926E-02 -0.93396E-04 2346 0.980E-02 0.226E-01
DAV: 145 -0.242912525242E+04 -0.18613E-03 -0.10978E-03 1914 0.306E-02 0.238E-01
DAV: 146 -0.242912516026E+04 0.92161E-04 -0.11049E-05 1464 0.499E-03 0.238E-01
DAV: 147 -0.242912933189E+04 -0.41716E-02 -0.43179E-04 2688 0.117E-01 0.262E-01
DAV: 148 -0.242912875412E+04 0.57777E-03 -0.60454E-04 1986 0.252E-02 0.275E-01
DAV: 149 -0.242912841558E+04 0.33855E-03 -0.20202E-05 1680 0.162E-02 0.274E-01
DAV: 150 -0.242912919764E+04 -0.78207E-03 -0.32777E-05 1851 0.259E-02 0.275E-01
DAV: 151 -0.242913190046E+04 -0.27028E-02 -0.22761E-04 2436 0.722E-02 0.291E-01
DAV: 152 -0.242911693339E+04 0.14967E-01 -0.35779E-03 2805 0.398E-01 0.272E-01
DAV: 153 -0.242911690272E+04 0.30671E-04 -0.82491E-03 1950 0.699E-02 0.228E-01
DAV: 154 -0.242911412234E+04 0.27804E-02 -0.32829E-04 2904 0.843E-02 0.252E-01
DAV: 155 -0.242911417691E+04 -0.54568E-04 -0.62965E-04 1977 0.204E-02 0.245E-01
DAV: 156 -0.242911199181E+04 0.21851E-02 0.91130E-05 2283 0.553E-02 0.262E-01
DAV: 157 -0.242911469396E+04 -0.27021E-02 0.48662E-05 2328 0.715E-02 0.243E-01
DAV: 158 -0.242911530761E+04 -0.61365E-03 -0.11090E-04 1995 0.191E-02 0.241E-01
DAV: 159 -0.242911756638E+04 -0.22588E-02 -0.69474E-05 2355 0.623E-02 0.228E-01
DAV: 160 -0.242911884119E+04 -0.12748E-02 -0.38592E-04 2265 0.582E-02 0.219E-01
DAV: 161 -0.242911891691E+04 -0.75725E-04 -0.48879E-04 1950 0.212E-02 0.220E-01
DAV: 162 -0.242911649653E+04 0.24204E-02 -0.78024E-05 2373 0.844E-02 0.243E-01
DAV: 163 -0.242911721907E+04 -0.72253E-03 -0.30960E-04 1905 0.222E-02 0.234E-01
DAV: 164 -0.242911758186E+04 -0.36279E-03 -0.10696E-05 1464 0.116E-02 0.232E-01
DAV: 165 -0.242911774021E+04 -0.15835E-03 -0.13638E-05 1455 0.919E-03 0.230E-01
DAV: 166 -0.242911745991E+04 0.28030E-03 0.79603E-07 1509 0.177E-02 0.229E-01
DAV: 167 -0.242911708684E+04 0.37307E-03 -0.49608E-05 2301 0.519E-02 0.223E-01
DAV: 168 -0.242911747840E+04 -0.39156E-03 -0.26710E-04 1995 0.271E-02 0.217E-01
DAV: 169 -0.242911814174E+04 -0.66333E-03 -0.10768E-04 2193 0.290E-02 0.212E-01
DAV: 170 -0.242911841581E+04 -0.27407E-03 -0.15501E-04 2022 0.161E-02 0.211E-01
DAV: 171 -0.242911949732E+04 -0.10815E-02 -0.27770E-05 1878 0.351E-02 0.208E-01
DAV: 172 -0.242909166024E+04 0.27837E-01 0.11562E-02 2859 0.585E-01 0.455E-01
DAV: 173 -0.242910574681E+04 -0.14087E-01 -0.83121E-03 2211 0.244E-01 0.310E-01
DAV: 174 -0.242910995684E+04 -0.42100E-02 -0.92626E-04 2526 0.104E-01 0.268E-01
DAV: 175 -0.242911278527E+04 -0.28284E-02 -0.11937E-03 2427 0.891E-02 0.246E-01
DAV: 176 -0.242911641948E+04 -0.36342E-02 -0.61095E-04 2814 0.111E-01 0.220E-01
DAV: 177 -0.242912023099E+04 -0.38115E-02 -0.87064E-04 2265 0.122E-01 0.214E-01
DAV: 178 -0.242912263729E+04 -0.24063E-02 -0.25151E-03 2112 0.893E-02 0.232E-01
DAV: 179 -0.242912688429E+04 -0.42470E-02 -0.62783E-04 2913 0.126E-01 0.250E-01
DAV: 180 -0.242912694922E+04 -0.64928E-04 -0.12281E-03 1941 0.319E-02 0.269E-01
DAV: 181 -0.242912699886E+04 -0.49647E-04 -0.15470E-05 1518 0.451E-03 0.268E-01
DAV: 182 -0.242912701357E+04 -0.14706E-04 -0.40568E-05 1950 0.383E-02 0.265E-01
DAV: 183 -0.242912705059E+04 -0.37022E-04 -0.13598E-04 1914 0.127E-02 0.262E-01
DAV: 184 -0.242912754219E+04 -0.49160E-03 -0.30834E-05 1842 0.139E-02 0.261E-01
DAV: 185 -0.242912691549E+04 0.62670E-03 -0.16932E-05 1698 0.163E-02 0.261E-01
DAV: 186 -0.242912661999E+04 0.29550E-03 -0.10094E-05 1473 0.838E-03 0.260E-01
DAV: 187 -0.242912440266E+04 0.22173E-02 -0.13793E-04 2310 0.605E-02 0.258E-01
DAV: 188 -0.242912197753E+04 0.24251E-02 -0.54360E-04 2319 0.738E-02 0.247E-01
DAV: 189 -0.242912083326E+04 0.11443E-02 -0.75288E-04 2040 0.461E-02 0.233E-01
DAV: 190 -0.242912081181E+04 0.21452E-04 -0.21532E-04 1923 0.153E-02 0.226E-01
DAV: 191 -0.242912027338E+04 0.53843E-03 -0.18419E-05 1599 0.223E-02 0.230E-01
DAV: 192 -0.242912417826E+04 -0.39049E-02 -0.22575E-04 2598 0.121E-01 0.237E-01
DAV: 193 -0.242912428958E+04 -0.11131E-03 -0.72775E-04 1950 0.194E-02 0.253E-01
DAV: 194 -0.242912423445E+04 0.55125E-04 -0.84993E-06 1464 0.444E-03 0.253E-01
DAV: 195 -0.242912419094E+04 0.43512E-04 -0.24725E-06 1059 0.209E-03 0.254E-01
DAV: 196 -0.242912534729E+04 -0.11563E-02 -0.22797E-05 1671 0.327E-02 0.255E-01
DAV: 197 -0.242912589494E+04 -0.54765E-03 -0.67308E-04 2553 0.173E-01 0.279E-01
DAV: 198 -0.242912781787E+04 -0.19229E-02 -0.88711E-04 2004 0.672E-02 0.277E-01
DAV: 199 -0.242912940222E+04 -0.15844E-02 -0.46209E-04 2382 0.634E-02 0.291E-01
DAV: 200 -0.242912954264E+04 -0.14041E-03 -0.51207E-04 1932 0.222E-02
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
46 F= -.24291295E+04 E0= -.24291590E+04 d E =0.245078E-02
curvature: -0.00 expect dE=-0.377E-05 dE for cont linesearch -0.211E-07
ZBRENT: interpolating
opt : 0.6122 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913048053E+04 -0.10783E-02 -0.18268E-05 1608 0.255E-02 0.305E-01
DAV: 2 -0.242912200216E+04 0.84784E-02 -0.88881E-03 3111 0.242E-01 0.236E-01
DAV: 3 -0.242911771921E+04 0.42829E-02 -0.17406E-02 2193 0.177E-01 0.265E-01
DAV: 4 -0.242911025796E+04 0.74613E-02 -0.64883E-03 2481 0.206E-01 0.222E-01
DAV: 5 -0.242912565032E+04 -0.15392E-01 -0.72054E-03 2463 0.430E-01 0.217E-01
DAV: 6 -0.242913693313E+04 -0.11283E-01 -0.20865E-02 2454 0.301E-01 0.275E-01
DAV: 7 -0.242912103118E+04 0.15902E-01 -0.10074E-02 2463 0.409E-01 0.204E-01
DAV: 8 -0.242909184998E+04 0.29181E-01 -0.58008E-03 2832 0.724E-01 0.486E-01
DAV: 9 -0.242911220119E+04 -0.20351E-01 -0.14020E-01 2427 0.461E-01 0.263E-01
DAV: 10 -0.242910712671E+04 0.50745E-02 -0.43953E-03 1986 0.165E-01 0.250E-01
DAV: 11 -0.242910696543E+04 0.16128E-03 -0.46289E-03 2022 0.621E-02 0.273E-01
DAV: 12 -0.242911251472E+04 -0.55493E-02 -0.10730E-02 2526 0.174E-01 0.246E-01
DAV: 13 -0.242911510255E+04 -0.25878E-02 -0.30030E-03 2049 0.794E-02 0.251E-01
DAV: 14 -0.242911459639E+04 0.50616E-03 -0.62608E-04 1986 0.348E-02 0.248E-01
DAV: 15 -0.242911378425E+04 0.81214E-03 -0.10322E-04 2184 0.354E-02 0.255E-01
DAV: 16 -0.242911449136E+04 -0.70712E-03 -0.57513E-05 2058 0.323E-02 0.251E-01
DAV: 17 -0.242911140630E+04 0.30851E-02 0.25871E-05 2490 0.111E-01 0.278E-01
DAV: 18 -0.242912416508E+04 -0.12759E-01 0.46646E-05 3030 0.394E-01 0.245E-01
DAV: 19 -0.242913017746E+04 -0.60124E-02 -0.13028E-02 2058 0.183E-01 0.336E-01
DAV: 20 -0.242912943364E+04 0.74382E-03 -0.38041E-03 1914 0.664E-02 0.360E-01
DAV: 21 -0.242912965261E+04 -0.21896E-03 -0.83722E-05 2076 0.108E-02 0.360E-01
DAV: 22 -0.242912677332E+04 0.28793E-02 -0.12067E-04 2301 0.645E-02 0.345E-01
DAV: 23 -0.242912542027E+04 0.13531E-02 -0.42897E-04 2148 0.449E-02 0.335E-01
DAV: 24 -0.242912378106E+04 0.16392E-02 0.14048E-03 2481 0.105E-01 0.364E-01
DAV: 25 -0.242912115645E+04 0.26246E-02 -0.27214E-03 2283 0.897E-02 0.359E-01
DAV: 26 -0.242912140555E+04 -0.24910E-03 -0.10845E-03 1941 0.327E-02 0.357E-01
DAV: 27 -0.242911644467E+04 0.49609E-02 -0.29221E-03 3057 0.141E-01 0.362E-01
DAV: 28 -0.242911977866E+04 -0.33340E-02 -0.49333E-03 2130 0.915E-02 0.413E-01
DAV: 29 -0.242912037141E+04 -0.59275E-03 -0.44493E-03 2103 0.803E-02 0.478E-01
DAV: 30 -0.242912035700E+04 0.14407E-04 -0.57889E-04 1896 0.212E-02 0.477E-01
DAV: 31 -0.242912123206E+04 -0.87505E-03 -0.32574E-05 1860 0.209E-02 0.485E-01
DAV: 32 -0.242912128985E+04 -0.57792E-04 -0.38639E-05 1734 0.559E-03 0.484E-01
DAV: 33 -0.242912235547E+04 -0.10656E-02 -0.17733E-03 2445 0.413E-02 0.547E-01
DAV: 34 -0.242912334381E+04 -0.98835E-03 -0.52954E-03 2580 0.828E-02 0.480E-01
DAV: 35 -0.242912348928E+04 -0.14547E-03 -0.38648E-04 1986 0.162E-02 0.486E-01
DAV: 36 -0.242912275914E+04 0.73014E-03 -0.13936E-03 2589 0.531E-02 0.542E-01
DAV: 37 -0.242912324513E+04 -0.48599E-03 -0.31225E-04 1977 0.196E-02 0.556E-01
DAV: 38 -0.242912232404E+04 0.92110E-03 -0.69626E-04 2013 0.446E-02 0.580E-01
DAV: 39 -0.242912002627E+04 0.22978E-02 -0.67828E-04 2148 0.441E-02 0.507E-01
DAV: 40 -0.242912111182E+04 -0.10855E-02 -0.82856E-04 2049 0.279E-02 0.577E-01
DAV: 41 -0.242912063877E+04 0.47305E-03 -0.98983E-05 1860 0.152E-02 0.570E-01
DAV: 42 -0.242912113369E+04 -0.49492E-03 -0.76984E-04 2058 0.323E-02 0.648E-01
DAV: 43 -0.242912123383E+04 -0.10014E-03 -0.65000E-04 2265 0.361E-02 0.584E-01
DAV: 44 -0.242912072110E+04 0.51273E-03 -0.50883E-04 2886 0.553E-02 0.683E-01
DAV: 45 -0.242912007825E+04 0.64285E-03 -0.75357E-04 2022 0.340E-02 0.695E-01
DAV: 46 -0.242912003170E+04 0.46542E-04 -0.11638E-04 1968 0.121E-02 0.694E-01
DAV: 47 -0.242912363099E+04 -0.35993E-02 -0.11039E-01 2895 0.369E-01 0.458E-01
DAV: 48 -0.242911966599E+04 0.39650E-02 -0.11069E-02 2157 0.237E-01 0.642E-01
DAV: 49 -0.242911931564E+04 0.35035E-03 -0.62084E-03 2085 0.135E-01 0.650E-01
DAV: 50 -0.242911893549E+04 0.38015E-03 -0.97208E-04 2715 0.129E-01 0.604E-01
DAV: 51 -0.242912081536E+04 -0.18799E-02 -0.17778E-03 2058 0.976E-02 0.613E-01
DAV: 52 -0.242912023328E+04 0.58208E-03 0.24881E-03 2967 0.309E-01 0.554E-01
DAV: 53 -0.242912094955E+04 -0.71627E-03 -0.76600E-03 1923 0.672E-02 0.606E-01
DAV: 54 -0.242912164436E+04 -0.69481E-03 -0.80096E-05 2040 0.271E-02 0.584E-01
DAV: 55 -0.242912259497E+04 -0.95061E-03 -0.15796E-04 2427 0.420E-02 0.577E-01
DAV: 56 -0.242912611615E+04 -0.35212E-02 -0.59548E-04 2958 0.125E-01 0.546E-01
DAV: 57 -0.242911439556E+04 0.11721E-01 -0.33240E-03 2661 0.362E-01 0.844E-01
DAV: 58 -0.242911914174E+04 -0.47462E-02 -0.19859E-03 2283 0.187E-01 0.791E-01
DAV: 59 -0.242912024109E+04 -0.10993E-02 -0.23873E-03 2634 0.213E-01 0.710E-01
DAV: 60 -0.242911996143E+04 0.27966E-03 -0.83025E-03 2022 0.126E-01 0.571E-01
DAV: 61 -0.242911786469E+04 0.20967E-02 -0.12976E-03 2391 0.956E-02 0.499E-01
DAV: 62 -0.242912321502E+04 -0.53503E-02 -0.35435E-03 2463 0.232E-01 0.322E-01
DAV: 63 -0.242912371047E+04 -0.49545E-03 -0.49476E-03 1932 0.666E-02 0.313E-01
DAV: 64 -0.242912442986E+04 -0.71939E-03 -0.71736E-05 2058 0.320E-02 0.319E-01
DAV: 65 -0.242912826100E+04 -0.38311E-02 -0.74438E-04 2958 0.122E-01 0.323E-01
DAV: 66 -0.242912765753E+04 0.60347E-03 -0.93775E-04 1995 0.312E-02 0.329E-01
DAV: 67 -0.242912720540E+04 0.45214E-03 -0.38091E-04 2553 0.572E-02 0.305E-01
DAV: 68 -0.242912285263E+04 0.43528E-02 -0.84211E-04 2634 0.120E-01 0.282E-01
DAV: 69 -0.242911038792E+04 0.12465E-01 -0.41913E-03 2859 0.328E-01 0.303E-01
DAV: 70 -0.242910338237E+04 0.70056E-02 -0.17044E-02 2094 0.230E-01 0.284E-01
DAV: 71 -0.242910603833E+04 -0.26560E-02 -0.71957E-03 1968 0.931E-02 0.300E-01
DAV: 72 -0.242912065612E+04 -0.14618E-01 -0.83008E-03 2859 0.418E-01 0.239E-01
DAV: 73 -0.242912838069E+04 -0.77246E-02 -0.19057E-02 2229 0.249E-01 0.260E-01
DAV: 74 -0.242913305178E+04 -0.46711E-02 -0.95577E-03 2112 0.144E-01 0.303E-01
DAV: 75 -0.242913550124E+04 -0.24495E-02 -0.82485E-04 1968 0.659E-02 0.324E-01
DAV: 76 -0.242913910302E+04 -0.36018E-02 -0.60749E-04 2823 0.842E-02 0.355E-01
DAV: 77 -0.242913422574E+04 0.48773E-02 -0.91165E-04 2175 0.103E-01 0.336E-01
DAV: 78 -0.242913307401E+04 0.11517E-02 -0.52083E-04 2157 0.331E-02 0.320E-01
DAV: 79 -0.242912747549E+04 0.55985E-02 -0.88106E-04 2949 0.143E-01 0.278E-01
DAV: 80 -0.242912068661E+04 0.67889E-02 -0.43368E-03 2535 0.204E-01 0.244E-01
DAV: 81 -0.242911070712E+04 0.99795E-02 -0.63079E-03 2517 0.300E-01 0.283E-01
DAV: 82 -0.242911668010E+04 -0.59730E-02 -0.79347E-03 2040 0.166E-01 0.252E-01
DAV: 83 -0.242911728473E+04 -0.60464E-03 -0.11588E-03 2031 0.352E-02 0.252E-01
DAV: 84 -0.242911490339E+04 0.23813E-02 -0.24340E-05 2337 0.682E-02 0.270E-01
DAV: 85 -0.242911503070E+04 -0.12731E-03 -0.25374E-04 1878 0.125E-02 0.270E-01
DAV: 86 -0.242911434458E+04 0.68612E-03 0.18317E-05 1581 0.199E-02 0.274E-01
DAV: 87 -0.242911323382E+04 0.11108E-02 -0.13183E-04 2517 0.461E-02 0.288E-01
DAV: 88 -0.242911034807E+04 0.28858E-02 0.13417E-05 2373 0.757E-02 0.304E-01
DAV: 89 -0.242910913457E+04 0.12135E-02 -0.85748E-04 2058 0.425E-02 0.313E-01
DAV: 90 -0.242910974264E+04 -0.60807E-03 -0.17701E-04 2067 0.184E-02 0.318E-01
DAV: 91 -0.242911106483E+04 -0.13222E-02 -0.61482E-05 2184 0.382E-02 0.305E-01
DAV: 92 -0.242912451805E+04 -0.13453E-01 -0.12230E-03 2949 0.441E-01 0.242E-01
DAV: 93 -0.242913035656E+04 -0.58385E-02 -0.19751E-02 2013 0.170E-01 0.279E-01
DAV: 94 -0.242912957430E+04 0.78226E-03 -0.27966E-03 1977 0.621E-02 0.286E-01
DAV: 95 -0.242912929694E+04 0.27736E-03 -0.16582E-04 2211 0.310E-02 0.290E-01
DAV: 96 -0.242912992022E+04 -0.62328E-03 -0.21968E-04 2202 0.281E-02 0.303E-01
DAV: 97 -0.242912761070E+04 0.23095E-02 -0.20168E-04 2355 0.628E-02 0.304E-01
DAV: 98 -0.242912514408E+04 0.24666E-02 -0.45364E-04 2409 0.674E-02 0.290E-01
DAV: 99 -0.242912376173E+04 0.13824E-02 -0.71486E-04 2067 0.526E-02 0.265E-01
DAV: 100 -0.242912388810E+04 -0.12637E-03 -0.44246E-04 2094 0.317E-02 0.250E-01
DAV: 101 -0.242912433023E+04 -0.44214E-03 -0.99787E-05 2040 0.173E-02 0.248E-01
DAV: 102 -0.242910461629E+04 0.19714E-01 0.36984E-03 2940 0.488E-01 0.344E-01
DAV: 103 -0.242910712359E+04 -0.25073E-02 -0.11310E-02 1941 0.891E-02 0.296E-01
DAV: 104 -0.242910711838E+04 0.52122E-05 -0.49379E-04 2076 0.225E-02 0.295E-01
DAV: 105 -0.242910663655E+04 0.48182E-03 -0.58750E-06 1464 0.112E-02 0.298E-01
DAV: 106 -0.242910887094E+04 -0.22344E-02 0.62332E-05 2049 0.506E-02 0.278E-01
DAV: 107 -0.242911469869E+04 -0.58278E-02 -0.90289E-04 2589 0.154E-01 0.231E-01
DAV: 108 -0.242911728810E+04 -0.25894E-02 -0.27149E-03 2058 0.857E-02 0.233E-01
DAV: 109 -0.242911880774E+04 -0.15196E-02 -0.10808E-03 2391 0.589E-02 0.236E-01
DAV: 110 -0.242911878086E+04 0.26889E-04 -0.28273E-04 1923 0.162E-02 0.236E-01
DAV: 111 -0.242911883623E+04 -0.55379E-04 -0.59924E-06 1464 0.851E-03 0.232E-01
DAV: 112 -0.242911835676E+04 0.47947E-03 -0.90304E-05 2265 0.402E-02 0.232E-01
DAV: 113 -0.242911895401E+04 -0.59724E-03 -0.72822E-05 1995 0.204E-02 0.228E-01
DAV: 114 -0.242912063329E+04 -0.16793E-02 -0.12527E-04 2301 0.563E-02 0.234E-01
DAV: 115 -0.242911867432E+04 0.19590E-02 -0.13330E-04 2373 0.605E-02 0.230E-01
DAV: 116 -0.242911614233E+04 0.25320E-02 -0.50693E-04 2562 0.784E-02 0.235E-01
DAV: 117 -0.242911028705E+04 0.58553E-02 -0.59520E-06 2544 0.172E-01 0.286E-01
DAV: 118 -0.242911185179E+04 -0.15647E-02 -0.31851E-03 1923 0.601E-02 0.264E-01
DAV: 119 -0.242911254520E+04 -0.69342E-03 -0.35084E-04 2256 0.405E-02 0.266E-01
DAV: 120 -0.242911280027E+04 -0.25506E-03 -0.20855E-04 2238 0.513E-02 0.275E-01
DAV: 121 -0.242911590516E+04 -0.31049E-02 -0.29751E-04 2499 0.876E-02 0.273E-01
DAV: 122 -0.242912293889E+04 -0.70337E-02 -0.14836E-03 2769 0.204E-01 0.277E-01
DAV: 123 -0.242911722738E+04 0.57115E-02 -0.20199E-03 2148 0.175E-01 0.378E-01
DAV: 124 -0.242911676761E+04 0.45976E-03 -0.14692E-03 2049 0.421E-02 0.396E-01
DAV: 125 -0.242911619096E+04 0.57665E-03 -0.12706E-04 2229 0.196E-02 0.397E-01
DAV: 126 -0.242911646290E+04 -0.27194E-03 -0.24841E-05 1779 0.142E-02 0.393E-01
DAV: 127 -0.242912355893E+04 -0.70960E-02 -0.64244E-04 2418 0.230E-01 0.283E-01
DAV: 128 -0.242912397290E+04 -0.41397E-03 -0.33229E-03 1941 0.437E-02 0.291E-01
DAV: 129 -0.242912508842E+04 -0.11155E-02 -0.10344E-04 2355 0.310E-02 0.297E-01
DAV: 130 -0.242912643561E+04 -0.13472E-02 -0.12039E-04 2112 0.415E-02 0.289E-01
DAV: 131 -0.242912279924E+04 0.36364E-02 -0.22552E-04 2481 0.973E-02 0.277E-01
DAV: 132 -0.242912362134E+04 -0.82210E-03 -0.47872E-04 2373 0.520E-02 0.259E-01
DAV: 133 -0.242912414131E+04 -0.51997E-03 -0.42706E-04 2004 0.247E-02 0.269E-01
DAV: 134 -0.242912452314E+04 -0.38183E-03 -0.46875E-05 1995 0.136E-02 0.274E-01
DAV: 135 -0.242912509969E+04 -0.57655E-03 -0.28006E-05 1743 0.187E-02 0.280E-01
DAV: 136 -0.242912559071E+04 -0.49103E-03 -0.73993E-05 2031 0.169E-02 0.288E-01
DAV: 137 -0.242912462467E+04 0.96605E-03 -0.16956E-04 2481 0.424E-02 0.284E-01
DAV: 138 -0.242912450205E+04 0.12262E-03 -0.19332E-04 1932 0.135E-02 0.282E-01
DAV: 139 -0.242912449255E+04 0.94974E-05 -0.12236E-05 1356 0.370E-03
47 F= -.24291245E+04 E0= -.24291561E+04 d E =0.750087E-02
curvature: -0.00 expect dE=-0.154E-05 dE for cont linesearch -0.108E-07
ZBRENT: interpolating
opt : 0.6122 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912446259E+04 0.39463E-04 -0.14372E-06 1113 0.288E-03 0.283E-01
DAV: 2 -0.242911689886E+04 0.75637E-02 -0.73794E-03 3111 0.223E-01 0.230E-01
DAV: 3 -0.242911205933E+04 0.48395E-02 -0.11510E-02 2067 0.166E-01 0.245E-01
DAV: 4 -0.242910861620E+04 0.34431E-02 -0.41201E-03 2283 0.110E-01 0.229E-01
DAV: 5 -0.242911378866E+04 -0.51725E-02 -0.14614E-03 2076 0.110E-01 0.235E-01
DAV: 6 -0.242913886446E+04 -0.25076E-01 -0.18017E-02 2760 0.717E-01 0.353E-01
DAV: 7 -0.242913948916E+04 -0.62470E-03 -0.32310E-02 1932 0.150E-01 0.367E-01
DAV: 8 -0.242913941904E+04 0.70116E-04 -0.94119E-04 2085 0.317E-02 0.364E-01
DAV: 9 -0.242913910289E+04 0.31615E-03 -0.23800E-04 1968 0.196E-02 0.377E-01
DAV: 10 -0.242912503878E+04 0.14064E-01 -0.45645E-03 2454 0.351E-01 0.440E-01
DAV: 11 -0.242911362933E+04 0.11409E-01 -0.84464E-03 2211 0.395E-01 0.778E-01
DAV: 12 -0.242911220008E+04 0.14293E-02 -0.18374E-02 1950 0.139E-01 0.756E-01
DAV: 13 -0.242911376759E+04 -0.15675E-02 -0.10702E-03 2238 0.654E-02 0.921E-01
DAV: 14 -0.242911419891E+04 -0.43132E-03 -0.85696E-04 2013 0.310E-02 0.987E-01
DAV: 15 -0.242911342083E+04 0.77808E-03 -0.11110E-04 1977 0.154E-02 0.924E-01
DAV: 16 -0.242912371069E+04 -0.10290E-01 -0.42073E-03 2265 0.140E-01 0.141E+00
DAV: 17 -0.242913567221E+04 -0.11962E-01 -0.76283E-03 2337 0.167E-01 0.189E+00
DAV: 18 -0.242913563136E+04 0.40848E-04 -0.36681E-03 1896 0.611E-02 0.186E+00
DAV: 19 -0.242913477362E+04 0.85774E-03 -0.23877E-04 2202 0.311E-02 0.175E+00
DAV: 20 -0.242913448556E+04 0.28806E-03 -0.13380E-04 2031 0.162E-02 0.178E+00
DAV: 21 -0.242913466583E+04 -0.18027E-03 -0.76969E-05 1941 0.111E-02 0.176E+00
DAV: 22 -0.242913543507E+04 -0.76924E-03 -0.15526E-04 2148 0.275E-02 0.185E+00
DAV: 23 -0.242913812214E+04 -0.26871E-02 -0.31008E-03 2733 0.164E-01 0.161E+00
DAV: 24 -0.242913969450E+04 -0.15724E-02 -0.50965E-03 1959 0.765E-02 0.155E+00
DAV: 25 -0.242914032518E+04 -0.63068E-03 -0.15240E-04 2103 0.157E-02 0.157E+00
DAV: 26 -0.242914071563E+04 -0.39044E-03 -0.54951E-05 1905 0.937E-03 0.158E+00
DAV: 27 -0.242913905528E+04 0.16603E-02 -0.11524E-04 2265 0.312E-02 0.154E+00
DAV: 28 -0.242913567407E+04 0.33812E-02 -0.16010E-03 2094 0.925E-02 0.140E+00
DAV: 29 -0.242913704518E+04 -0.13711E-02 -0.64284E-04 2049 0.505E-02 0.144E+00
DAV: 30 -0.242913636575E+04 0.67942E-03 -0.23232E-04 2022 0.286E-02 0.142E+00
DAV: 31 -0.242913671168E+04 -0.34593E-03 -0.41242E-05 1986 0.219E-02 0.140E+00
DAV: 32 -0.242913684010E+04 -0.12842E-03 -0.65562E-05 1950 0.178E-02 0.141E+00
DAV: 33 -0.242913685579E+04 -0.15697E-04 -0.34252E-05 1689 0.567E-03 0.141E+00
DAV: 34 -0.242913646761E+04 0.38818E-03 -0.32665E-05 1707 0.779E-03 0.141E+00
DAV: 35 -0.242913444093E+04 0.20267E-02 -0.38588E-04 2148 0.528E-02 0.132E+00
DAV: 36 -0.242913044000E+04 0.40009E-02 -0.34464E-03 2463 0.145E-01 0.104E+00
DAV: 37 -0.242913035762E+04 0.82379E-04 -0.57028E-03 2031 0.106E-01 0.951E-01
DAV: 38 -0.242913044921E+04 -0.91594E-04 -0.10217E-03 1923 0.344E-02 0.958E-01
DAV: 39 -0.242913042738E+04 0.21833E-04 -0.10550E-05 1527 0.380E-03 0.959E-01
DAV: 40 -0.242912978428E+04 0.64310E-03 -0.27154E-07 1491 0.207E-02 0.965E-01
DAV: 41 -0.242912973761E+04 0.46667E-04 -0.41794E-05 1752 0.521E-03 0.963E-01
DAV: 42 -0.242912906247E+04 0.67514E-03 -0.53592E-05 1968 0.150E-02 0.936E-01
DAV: 43 -0.242912711824E+04 0.19442E-02 -0.28090E-04 2409 0.358E-02 0.924E-01
DAV: 44 -0.242912478764E+04 0.23306E-02 -0.16981E-04 2481 0.539E-02 0.908E-01
DAV: 45 -0.242912527741E+04 -0.48976E-03 -0.30255E-04 1941 0.198E-02 0.897E-01
DAV: 46 -0.242912527660E+04 0.80169E-06 -0.10664E-05 1284 0.355E-03
48 F= -.24291253E+04 E0= -.24291625E+04 d E =0.671682E-02
curvature: -0.00 expect dE=-0.411E-06 dE for cont linesearch -0.336E-08
ZBRENT: interpolating
opt : 0.6122 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912822752E+04 -0.29501E-02 -0.10080E-02 2103 0.178E-01 0.104E+00
DAV: 2 -0.242909198537E+04 0.36242E-01 -0.84910E-02 2472 0.481E-01 0.645E-01
DAV: 3 -0.242907007914E+04 0.21906E-01 -0.10815E-01 2094 0.445E-01 0.593E-01
DAV: 4 -0.242906184574E+04 0.82334E-02 -0.74768E-02 2175 0.269E-01 0.362E-01
DAV: 5 -0.242905639234E+04 0.54534E-02 -0.27050E-02 2058 0.216E-01 0.339E-01
DAV: 6 -0.242905346348E+04 0.29289E-02 -0.20924E-02 2121 0.188E-01 0.350E-01
DAV: 7 -0.242905234617E+04 0.11173E-02 -0.11227E-02 2085 0.116E-01 0.173E-01
DAV: 8 -0.242905205000E+04 0.29617E-03 -0.31286E-03 2031 0.663E-02 0.130E-01
DAV: 9 -0.242905095569E+04 0.10943E-02 -0.28970E-03 2319 0.976E-02 0.749E-02
DAV: 10 -0.242905089005E+04 0.65644E-04 -0.11750E-03 2022 0.384E-02 0.485E-02
DAV: 11 -0.242905087764E+04 0.12413E-04 -0.27971E-04 2112 0.236E-02 0.454E-02
DAV: 12 -0.242905078166E+04 0.95979E-04 -0.16352E-04 2112 0.250E-02 0.206E-02
DAV: 13 -0.242905076868E+04 0.12978E-04 -0.11578E-04 2013 0.177E-02 0.206E-02
DAV: 14 -0.242905076297E+04 0.57109E-05 -0.95591E-05 1824 0.134E-02
49 F= -.24290508E+04 E0= -.24291400E+04 d E =0.812305E-01
curvature: -0.00 expect dE=-0.178E-06 dE for cont linesearch -0.198E-08
ZBRENT: interpolating
opt : 0.6122 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905075237E+04 0.16306E-04 -0.31786E-05 1482 0.106E-02 0.656E-03
DAV: 2 -0.242905075244E+04 -0.64276E-07 -0.18043E-05 1329 0.529E-03
50 F= -.24290508E+04 E0= -.24291401E+04 d E =0.812410E-01
curvature: -0.00 expect dE=-0.156E-07 dE for cont linesearch -0.175E-09
ZBRENT: interpolating
opt : 0.6122 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905075186E+04 0.51553E-06 -0.44184E-06 1023 0.241E-03 0.545E-03
DAV: 2 -0.242905075134E+04 0.51809E-06 -0.33618E-06 978 0.206E-03
51 F= -.24290508E+04 E0= -.24291401E+04 d E =0.812421E-01
curvature: -0.00 expect dE=-0.326E-08 dE for cont linesearch -0.367E-10
ZBRENT: interpolating
opt : 0.6122 next Energy= -2429.136285 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905075080E+04 0.10630E-05 -0.28765E-06 969 0.168E-03 0.333E-03
DAV: 2 -0.242905075062E+04 0.17529E-06 -0.23052E-06 1005 0.179E-03
52 F= -.24290508E+04 E0= -.24291402E+04 d E =0.812428E-01
curvature: -0.00 expect dE=-0.683E-09 dE for cont linesearch -0.768E-11
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905062580E+04 0.12500E-03 -0.71457E-01 1716 0.103E+00 0.238E-01
DAV: 2 -0.242905209866E+04 -0.14729E-02 -0.20347E-02 2049 0.153E-01 0.162E-01
DAV: 3 -0.242905175472E+04 0.34394E-03 -0.35316E-03 2121 0.521E-02 0.103E-01
DAV: 4 -0.242905163096E+04 0.12376E-03 -0.73545E-04 2049 0.261E-02 0.599E-02
DAV: 5 -0.242905164939E+04 -0.18434E-04 -0.58233E-04 2247 0.238E-02 0.646E-02
DAV: 6 -0.242905159131E+04 0.58085E-04 -0.24646E-04 2175 0.172E-02 0.144E-02
DAV: 7 -0.242905159617E+04 -0.48623E-05 -0.47800E-05 1725 0.777E-03
53 F= -.24290516E+04 E0= -.24291410E+04 d E =0.803973E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ZBRENT: fatal error in bracketing |
| please rerun with smaller EDIFF, or copy CONTCAR |
| to POSCAR and continue |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task135494"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************