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
Using device 2 (rank 2, local rank 2, 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 0.645748338307E+04 0.64575E+04 -0.51826E+05 1704 0.107E+03
DAV: 2 -0.191390052213E+04 -0.83714E+04 -0.81175E+04 2070 0.272E+02
DAV: 3 -0.269773570529E+04 -0.78384E+03 -0.77944E+03 2049 0.887E+01
DAV: 4 -0.271481245112E+04 -0.17077E+02 -0.17026E+02 2076 0.140E+01
DAV: 5 -0.271529110070E+04 -0.47865E+00 -0.47815E+00 2085 0.216E+00 0.115E+02
DAV: 6 -0.244579095423E+04 0.26950E+03 -0.93440E+02 1896 0.300E+01 0.558E+01
DAV: 7 -0.243251942399E+04 0.13272E+02 -0.55478E+01 2139 0.754E+00 0.248E+01
DAV: 8 -0.242891771536E+04 0.36017E+01 -0.91123E+00 2067 0.391E+00 0.973E+00
DAV: 9 -0.242843366816E+04 0.48405E+00 -0.19152E+00 2058 0.178E+00 0.187E+00
DAV: 10 -0.242852083949E+04 -0.87171E-01 -0.29418E-01 2031 0.738E-01 0.121E+00
DAV: 11 -0.242854058189E+04 -0.19742E-01 -0.70501E-02 2139 0.411E-01 0.648E-01
DAV: 12 -0.242855173992E+04 -0.11158E-01 -0.30571E-02 1977 0.295E-01 0.271E-01
DAV: 13 -0.242855131457E+04 0.42535E-03 -0.14167E-02 2112 0.198E-01 0.184E-01
DAV: 14 -0.242855046447E+04 0.85010E-03 -0.56821E-03 2067 0.123E-01 0.102E-01
DAV: 15 -0.242854972128E+04 0.74319E-03 -0.94693E-04 2067 0.757E-02 0.597E-02
DAV: 16 -0.242854918359E+04 0.53770E-03 -0.52695E-04 2283 0.747E-02 0.321E-02
DAV: 17 -0.242854909783E+04 0.85754E-04 -0.82722E-04 2076 0.505E-02 0.328E-02
DAV: 18 -0.242854909386E+04 0.39757E-05 -0.19406E-04 2076 0.176E-02 0.285E-02
DAV: 19 -0.242854908238E+04 0.11478E-04 -0.19214E-05 1383 0.753E-03 0.190E-02
DAV: 20 -0.242854908236E+04 0.17841E-07 -0.63239E-05 1995 0.123E-02
1 F= -.24285491E+04 E0= -.24285575E+04 d E =-.242855E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.289E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.289E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242839524567E+04 0.15384E+00 -0.31610E+01 1716 0.687E+00 0.236E+00
DAV: 2 -0.242846591485E+04 -0.70669E-01 -0.11503E+00 2067 0.122E+00 0.106E+00
DAV: 3 -0.242844184887E+04 0.24066E-01 -0.65222E-02 2094 0.383E-01 0.623E-01
DAV: 4 -0.242843237481E+04 0.94741E-02 -0.41939E-02 2058 0.315E-01 0.327E-01
DAV: 5 -0.242842720647E+04 0.51683E-02 -0.18542E-02 2076 0.211E-01 0.274E-01
DAV: 6 -0.242842598349E+04 0.12230E-02 -0.58729E-03 1977 0.921E-02 0.317E-01
DAV: 7 -0.242842764684E+04 -0.16634E-02 -0.49121E-04 2085 0.364E-02 0.314E-01
DAV: 8 -0.242843142206E+04 -0.37752E-02 -0.30063E-03 2688 0.142E-01 0.326E-01
DAV: 9 -0.242843459868E+04 -0.31766E-02 -0.55217E-03 2328 0.161E-01 0.364E-01
DAV: 10 -0.242843778420E+04 -0.31855E-02 -0.34566E-03 2121 0.129E-01 0.401E-01
DAV: 11 -0.242843657557E+04 0.12086E-02 -0.21641E-03 2022 0.622E-02 0.365E-01
DAV: 12 -0.242843519867E+04 0.13769E-02 -0.40350E-04 2283 0.543E-02 0.345E-01
DAV: 13 -0.242843112561E+04 0.40731E-02 -0.13776E-03 2706 0.157E-01 0.318E-01
DAV: 14 -0.242842030339E+04 0.10822E-01 -0.58016E-03 2499 0.258E-01 0.480E-01
DAV: 15 -0.242842351278E+04 -0.32094E-02 -0.70394E-03 1923 0.872E-02 0.388E-01
DAV: 16 -0.242842914741E+04 -0.56346E-02 -0.31171E-03 2976 0.163E-01 0.259E-01
DAV: 17 -0.242842643840E+04 0.27090E-02 -0.26005E-03 2040 0.896E-02 0.299E-01
DAV: 18 -0.242842878253E+04 -0.23441E-02 -0.41405E-04 2184 0.742E-02 0.244E-01
DAV: 19 -0.242842973046E+04 -0.94793E-03 -0.13627E-03 2031 0.456E-02 0.259E-01
DAV: 20 -0.242842988293E+04 -0.15247E-03 -0.19248E-04 1968 0.154E-02 0.269E-01
DAV: 21 -0.242843001369E+04 -0.13076E-03 -0.42357E-06 1446 0.642E-03 0.262E-01
DAV: 22 -0.242843603798E+04 -0.60243E-02 -0.20954E-03 2733 0.256E-01 0.245E-01
DAV: 23 -0.242843782220E+04 -0.17842E-02 -0.54055E-03 1977 0.716E-02 0.285E-01
DAV: 24 -0.242843784531E+04 -0.23111E-04 -0.48645E-04 2022 0.218E-02 0.307E-01
DAV: 25 -0.242843784878E+04 -0.34736E-05 -0.73861E-06 1428 0.261E-03
2 F= -.24284378E+04 E0= -.24284476E+04 d E =0.111234E+00
trial-energy change: 0.111234 1 .order 0.108681 -0.289474 0.506835
step: 0.3591(harm= 0.3635) dis= 0.00868 next Energy= -2428.600938 (dE=-0.519E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858275992E+04 -0.14491E+00 -0.12972E+01 1704 0.440E+00 0.154E+00
DAV: 2 -0.242861216619E+04 -0.29406E-01 -0.46240E-01 2058 0.771E-01 0.685E-01
DAV: 3 -0.242860348172E+04 0.86845E-02 -0.24449E-02 2094 0.224E-01 0.387E-01
DAV: 4 -0.242860110445E+04 0.23773E-02 -0.17640E-02 2067 0.166E-01 0.214E-01
DAV: 5 -0.242860048024E+04 0.62420E-03 -0.74003E-03 2076 0.927E-02 0.110E-01
DAV: 6 -0.242860033600E+04 0.14424E-03 -0.14503E-03 2040 0.582E-02 0.720E-02
DAV: 7 -0.242860028031E+04 0.55686E-04 -0.36256E-04 2049 0.283E-02 0.468E-02
DAV: 8 -0.242860023028E+04 0.50037E-04 -0.65735E-05 1977 0.166E-02 0.269E-02
DAV: 9 -0.242860019185E+04 0.38426E-04 -0.45496E-05 1869 0.212E-02 0.871E-03
DAV: 10 -0.242860019149E+04 0.35512E-06 -0.69780E-05 2058 0.122E-02
3 F= -.24286002E+04 E0= -.24286092E+04 d E =-.511091E-01
curvature: -0.18 expect dE=-0.119E-01 dE for cont linesearch -0.150E-04
trial: gam= 0.24273 g(F)= 0.654E-01 g(S)= 0.000E+00 ort =-0.490E-02 (trialstep = 0.872E+00)
search vector abs. value= 0.800E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860873545E+04 -0.85436E-02 -0.73655E+00 1704 0.333E+00 0.948E-01
DAV: 2 -0.242862195778E+04 -0.13222E-01 -0.20984E-01 2067 0.513E-01 0.428E-01
DAV: 3 -0.242861889214E+04 0.30656E-02 -0.15614E-02 2121 0.142E-01 0.251E-01
DAV: 4 -0.242861808416E+04 0.80798E-03 -0.71473E-03 2067 0.861E-02 0.146E-01
DAV: 5 -0.242861779342E+04 0.29074E-03 -0.21860E-03 2076 0.564E-02 0.520E-02
DAV: 6 -0.242861779279E+04 0.63248E-06 -0.45075E-04 2076 0.310E-02 0.378E-02
DAV: 7 -0.242861778617E+04 0.66180E-05 -0.11908E-04 2040 0.147E-02 0.243E-02
DAV: 8 -0.242861777738E+04 0.87953E-05 -0.15410E-05 1419 0.727E-03
4 F= -.24286178E+04 E0= -.24286274E+04 d E =-.175859E-01
trial-energy change: -0.017586 1 .order -0.017843 -0.055953 0.020268
step: 0.6365(harm= 0.6400) dis= 0.00611 next Energy= -2428.620517 (dE=-0.203E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861980050E+04 -0.20143E-02 -0.53506E-01 1716 0.898E-01 0.254E-01
DAV: 2 -0.242862077929E+04 -0.97879E-03 -0.14634E-02 2058 0.136E-01 0.113E-01
DAV: 3 -0.242862059572E+04 0.18357E-03 -0.12658E-03 2130 0.369E-02 0.700E-02
DAV: 4 -0.242862053552E+04 0.60201E-04 -0.53186E-04 2076 0.232E-02 0.403E-02
DAV: 5 -0.242862051911E+04 0.16407E-04 -0.15800E-04 2022 0.147E-02 0.134E-02
DAV: 6 -0.242862051984E+04 -0.72636E-06 -0.30559E-05 1554 0.778E-03
5 F= -.24286205E+04 E0= -.24286300E+04 d E =-.203283E-01
curvature: -0.40 expect dE=-0.172E-01 dE for cont linesearch -0.236E-06
trial: gam= 0.62973 g(F)= 0.432E-01 g(S)= 0.000E+00 ort = 0.217E-03 (trialstep = 0.825E+00)
search vector abs. value= 0.752E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862360669E+04 -0.30876E-02 -0.56480E+00 1704 0.292E+00 0.700E-01
DAV: 2 -0.242863365728E+04 -0.10051E-01 -0.14213E-01 2049 0.422E-01 0.331E-01
DAV: 3 -0.242863183950E+04 0.18178E-02 -0.65889E-03 2103 0.994E-02 0.201E-01
DAV: 4 -0.242863137232E+04 0.46718E-03 -0.48374E-03 2076 0.786E-02 0.126E-01
DAV: 5 -0.242863114080E+04 0.23152E-03 -0.18242E-03 2085 0.467E-02 0.462E-02
DAV: 6 -0.242863113714E+04 0.36679E-05 -0.35132E-04 2049 0.282E-02 0.299E-02
DAV: 7 -0.242863113240E+04 0.47388E-05 -0.81340E-05 2031 0.128E-02
6 F= -.24286311E+04 E0= -.24286411E+04 d E =-.106126E-01
trial-energy change: -0.010613 1 .order -0.010774 -0.035753 0.014204
step: 0.5870(harm= 0.5903) dis= 0.00633 next Energy= -2428.633184 (dE=-0.127E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863253111E+04 -0.13940E-02 -0.46860E-01 1716 0.839E-01 0.199E-01
DAV: 2 -0.242863337042E+04 -0.83931E-03 -0.11510E-02 2049 0.120E-01 0.952E-02
DAV: 3 -0.242863323116E+04 0.13926E-03 -0.49596E-04 2103 0.273E-02 0.581E-02
DAV: 4 -0.242863320153E+04 0.29633E-04 -0.42516E-04 2094 0.226E-02 0.376E-02
DAV: 5 -0.242863318600E+04 0.15526E-04 -0.18846E-04 2076 0.126E-02 0.136E-02
DAV: 6 -0.242863318635E+04 -0.34690E-06 -0.24829E-05 1374 0.694E-03
7 F= -.24286332E+04 E0= -.24286431E+04 d E =-.126665E-01
curvature: -0.51 expect dE=-0.107E-01 dE for cont linesearch -0.143E-06
trial: gam= 0.49103 g(F)= 0.208E-01 g(S)= 0.000E+00 ort = 0.145E-03 (trialstep = 0.777E+00)
search vector abs. value= 0.391E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863554225E+04 -0.23563E-02 -0.22211E+00 1704 0.181E+00 0.446E-01
DAV: 2 -0.242863999824E+04 -0.44560E-02 -0.59378E-02 2049 0.272E-01 0.222E-01
DAV: 3 -0.242863931896E+04 0.67927E-03 -0.33357E-03 2157 0.680E-02 0.138E-01
DAV: 4 -0.242863909930E+04 0.21966E-03 -0.21924E-03 2094 0.466E-02 0.879E-02
DAV: 5 -0.242863899661E+04 0.10270E-03 -0.83818E-04 2094 0.322E-02 0.288E-02
DAV: 6 -0.242863899823E+04 -0.16236E-05 -0.16159E-04 2067 0.177E-02 0.227E-02
DAV: 7 -0.242863899655E+04 0.16792E-05 -0.51578E-05 1887 0.930E-03
8 F= -.24286390E+04 E0= -.24286490E+04 d E =-.581020E-02
trial-energy change: -0.005810 1 .order -0.005851 -0.016235 0.004533
step: 0.6060(harm= 0.6075) dis= 0.00684 next Energy= -2428.639496 (dE=-0.631E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863932026E+04 -0.32203E-03 -0.10760E-01 1716 0.399E-01 0.951E-02
DAV: 2 -0.242863953711E+04 -0.21685E-03 -0.28525E-03 2049 0.598E-02 0.497E-02
DAV: 3 -0.242863950572E+04 0.31388E-04 -0.14644E-04 2148 0.145E-02 0.309E-02
DAV: 4 -0.242863949744E+04 0.82844E-05 -0.11021E-04 1905 0.104E-02 0.199E-02
DAV: 5 -0.242863949373E+04 0.37070E-05 -0.41581E-05 1401 0.697E-03
9 F= -.24286395E+04 E0= -.24286495E+04 d E =-.630738E-02
curvature: -0.57 expect dE=-0.916E-02 dE for cont linesearch -0.177E-06
trial: gam= 0.77505 g(F)= 0.161E-01 g(S)= 0.000E+00 ort = 0.110E-03 (trialstep = 0.731E+00)
search vector abs. value= 0.398E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864385593E+04 -0.43585E-02 -0.18939E+00 1704 0.167E+00 0.338E-01
DAV: 2 -0.242864750147E+04 -0.36455E-02 -0.44307E-02 2049 0.233E-01 0.173E-01
DAV: 3 -0.242864710964E+04 0.39183E-03 -0.12988E-03 2085 0.480E-02 0.109E-01
DAV: 4 -0.242864698735E+04 0.12228E-03 -0.11397E-03 2058 0.398E-02 0.597E-02
DAV: 5 -0.242864694616E+04 0.41194E-04 -0.53038E-04 2103 0.229E-02 0.272E-02
DAV: 6 -0.242864694247E+04 0.36947E-05 -0.82773E-05 2031 0.124E-02
10 F= -.24286469E+04 E0= -.24286570E+04 d E =-.744873E-02
trial-energy change: -0.007449 1 .order -0.007487 -0.011827 -0.003147
step: 0.9955(harm= 0.9955) dis= 0.01036 next Energy= -2428.647551 (dE=-0.806E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864707919E+04 -0.13303E-03 -0.24902E-01 1716 0.605E-01 0.127E-01
DAV: 2 -0.242864757180E+04 -0.49261E-03 -0.59241E-03 2049 0.853E-02 0.623E-02
DAV: 3 -0.242864752021E+04 0.51595E-04 -0.15594E-04 2085 0.177E-02 0.387E-02
DAV: 4 -0.242864750310E+04 0.17103E-04 -0.14840E-04 2067 0.155E-02 0.200E-02
DAV: 5 -0.242864749779E+04 0.53077E-05 -0.59437E-05 1563 0.866E-03
11 F= -.24286475E+04 E0= -.24286576E+04 d E =-.800406E-02
curvature: -1.22 expect dE=-0.263E-01 dE for cont linesearch -0.577E-07
trial: gam= 1.33761 g(F)= 0.215E-01 g(S)= 0.000E+00 ort =-0.433E-04 (trialstep = 0.337E+00)
search vector abs. value= 0.925E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865129728E+04 -0.37942E-02 -0.92676E-01 1704 0.116E+00 0.235E-01
DAV: 2 -0.242865304285E+04 -0.17456E-02 -0.21237E-02 2049 0.160E-01 0.119E-01
DAV: 3 -0.242865286496E+04 0.17789E-03 -0.66432E-04 2103 0.328E-02 0.754E-02
DAV: 4 -0.242865280977E+04 0.55194E-04 -0.58816E-04 2121 0.282E-02 0.476E-02
DAV: 5 -0.242865278059E+04 0.29179E-04 -0.28393E-04 2103 0.175E-02 0.169E-02
DAV: 6 -0.242865277918E+04 0.14106E-05 -0.42164E-05 1689 0.901E-03
12 F= -.24286528E+04 E0= -.24286633E+04 d E =-.528139E-02
trial-energy change: -0.005281 1 .order -0.005278 -0.007223 -0.003333
step: 0.6251(harm= 0.6251) dis= 0.00935 next Energy= -2428.654204 (dE=-0.671E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865305541E+04 -0.27481E-03 -0.67994E-01 1716 0.995E-01 0.203E-01
DAV: 2 -0.242865434546E+04 -0.12901E-02 -0.15634E-02 2049 0.138E-01 0.102E-01
DAV: 3 -0.242865421138E+04 0.13408E-03 -0.52102E-04 2103 0.290E-02 0.650E-02
DAV: 4 -0.242865416760E+04 0.43778E-04 -0.48207E-04 2157 0.250E-02 0.435E-02
DAV: 5 -0.242865413500E+04 0.32605E-04 -0.23116E-04 2094 0.170E-02 0.146E-02
DAV: 6 -0.242865413076E+04 0.42440E-05 -0.41279E-05 1824 0.966E-03
13 F= -.24286541E+04 E0= -.24286653E+04 d E =-.663296E-02
curvature: -1.35 expect dE=-0.184E-01 dE for cont linesearch -0.579E-06
trial: gam= 0.64356 g(F)= 0.136E-01 g(S)= 0.000E+00 ort =-0.199E-03 (trialstep = 0.394E+00)
search vector abs. value= 0.517E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865669773E+04 -0.25627E-02 -0.67045E-01 1704 0.980E-01 0.206E-01
DAV: 2 -0.242865796939E+04 -0.12717E-02 -0.16462E-02 2058 0.139E-01 0.113E-01
DAV: 3 -0.242865781735E+04 0.15205E-03 -0.11125E-03 2103 0.324E-02 0.756E-02
DAV: 4 -0.242865775676E+04 0.60589E-04 -0.57340E-04 2094 0.231E-02 0.460E-02
DAV: 5 -0.242865772063E+04 0.36131E-04 -0.21713E-04 2058 0.181E-02 0.145E-02
DAV: 6 -0.242865771430E+04 0.63303E-05 -0.49180E-05 2013 0.113E-02
14 F= -.24286577E+04 E0= -.24286697E+04 d E =-.358354E-02
trial-energy change: -0.003584 1 .order -0.003632 -0.005325 -0.001940
step: 0.6585(harm= 0.6203) dis= 0.00816 next Energy= -2428.658349 (dE=-0.422E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865776523E+04 -0.44600E-04 -0.30073E-01 1716 0.656E-01 0.140E-01
DAV: 2 -0.242865833719E+04 -0.57197E-03 -0.75093E-03 2058 0.936E-02 0.767E-02
DAV: 3 -0.242865826214E+04 0.75047E-04 -0.60940E-04 2103 0.232E-02 0.534E-02
DAV: 4 -0.242865822156E+04 0.40583E-04 -0.29684E-04 2112 0.170E-02 0.323E-02
DAV: 5 -0.242865817557E+04 0.45990E-04 -0.97798E-05 2013 0.178E-02 0.152E-02
DAV: 6 -0.242865815583E+04 0.19746E-04 -0.58912E-05 1995 0.123E-02 0.157E-02
DAV: 7 -0.242865815284E+04 0.29878E-05 -0.15577E-05 1311 0.443E-03
15 F= -.24286582E+04 E0= -.24286716E+04 d E =-.402208E-02
curvature: -1.15 expect dE=-0.125E-01 dE for cont linesearch -0.165E-04
trial: gam= 0.82095 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.859E-03 (trialstep = 0.447E+00)
search vector abs. value= 0.443E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865995904E+04 -0.18032E-02 -0.73406E-01 1704 0.103E+00 0.230E-01
DAV: 2 -0.242866134460E+04 -0.13856E-02 -0.17896E-02 2049 0.144E-01 0.116E-01
DAV: 3 -0.242866120339E+04 0.14121E-03 -0.12687E-03 2103 0.323E-02 0.794E-02
DAV: 4 -0.242866114297E+04 0.60419E-04 -0.75435E-04 2148 0.232E-02 0.522E-02
DAV: 5 -0.242866110469E+04 0.38283E-04 -0.29872E-04 2031 0.191E-02 0.155E-02
DAV: 6 -0.242866110007E+04 0.46150E-05 -0.49888E-05 2004 0.105E-02
16 F= -.24286611E+04 E0= -.24286749E+04 d E =-.294724E-02
trial-energy change: -0.002947 1 .order -0.002999 -0.004537 -0.001461
step: 0.6993(harm= 0.6596) dis= 0.00795 next Energy= -2428.661503 (dE=-0.335E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866103257E+04 0.72121E-04 -0.23330E-01 1716 0.580E-01 0.133E-01
DAV: 2 -0.242866148316E+04 -0.45060E-03 -0.57695E-03 2049 0.820E-02 0.663E-02
DAV: 3 -0.242866143879E+04 0.44378E-04 -0.46712E-04 2130 0.188E-02 0.464E-02
DAV: 4 -0.242866141653E+04 0.22260E-04 -0.26181E-04 1950 0.135E-02 0.298E-02
DAV: 5 -0.242866140254E+04 0.13986E-04 -0.97207E-05 2022 0.117E-02 0.953E-03
DAV: 6 -0.242866139963E+04 0.29079E-05 -0.17504E-05 1428 0.669E-03
17 F= -.24286614E+04 E0= -.24286757E+04 d E =-.324679E-02
curvature: -1.39 expect dE=-0.131E-01 dE for cont linesearch -0.125E-04
trial: gam= 0.78003 g(F)= 0.944E-02 g(S)= 0.000E+00 ort =-0.630E-03 (trialstep = 0.498E+00)
search vector abs. value= 0.354E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866318006E+04 -0.17775E-02 -0.72526E-01 1704 0.102E+00 0.206E-01
DAV: 2 -0.242866452154E+04 -0.13415E-02 -0.16872E-02 2031 0.142E-01 0.111E-01
DAV: 3 -0.242866434781E+04 0.17373E-03 -0.71510E-04 2085 0.315E-02 0.776E-02
DAV: 4 -0.242866421387E+04 0.13394E-03 -0.78819E-04 2400 0.307E-02 0.632E-02
DAV: 5 -0.242866392754E+04 0.28633E-03 -0.32712E-04 2193 0.332E-02 0.571E-02
DAV: 6 -0.242866418771E+04 -0.26017E-03 -0.15995E-04 2355 0.316E-02 0.392E-02
DAV: 7 -0.242866430860E+04 -0.12089E-03 -0.23905E-04 2292 0.294E-02 0.287E-02
DAV: 8 -0.242866439028E+04 -0.81687E-04 -0.18125E-04 2301 0.298E-02 0.196E-02
DAV: 9 -0.242866442697E+04 -0.36686E-04 -0.11145E-04 2058 0.210E-02 0.166E-02
DAV: 10 -0.242866443680E+04 -0.98348E-05 -0.44256E-05 1905 0.915E-03
18 F= -.24286644E+04 E0= -.24286779E+04 d E =-.303717E-02
trial-energy change: -0.003037 1 .order -0.003021 -0.004452 -0.001590
step: 0.7741(harm= 0.7741) dis= 0.00734 next Energy= -2428.664863 (dE=-0.346E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866449757E+04 -0.70604E-04 -0.22394E-01 1716 0.568E-01 0.119E-01
DAV: 2 -0.242866490323E+04 -0.40566E-03 -0.52991E-03 2031 0.804E-02 0.637E-02
DAV: 3 -0.242866485269E+04 0.50540E-04 -0.29034E-04 2085 0.193E-02 0.443E-02
DAV: 4 -0.242866481871E+04 0.33975E-04 -0.24561E-04 2247 0.166E-02 0.331E-02
DAV: 5 -0.242866475124E+04 0.67475E-04 -0.11053E-04 2004 0.179E-02 0.237E-02
DAV: 6 -0.242866475702E+04 -0.57773E-05 -0.47169E-05 1833 0.703E-03
19 F= -.24286648E+04 E0= -.24286799E+04 d E =-.335738E-02
curvature: -1.53 expect dE=-0.121E-01 dE for cont linesearch -0.884E-06
trial: gam= 0.82327 g(F)= 0.793E-02 g(S)= 0.000E+00 ort =-0.143E-03 (trialstep = 0.553E+00)
search vector abs. value= 0.317E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866595815E+04 -0.12069E-02 -0.85935E-01 1704 0.111E+00 0.231E-01
DAV: 2 -0.242866744983E+04 -0.14917E-02 -0.20434E-02 2049 0.157E-01 0.128E-01
DAV: 3 -0.242866706702E+04 0.38281E-03 -0.13456E-03 2112 0.451E-02 0.106E-01
DAV: 4 -0.242866666640E+04 0.40062E-03 -0.94561E-04 2265 0.374E-02 0.936E-02
DAV: 5 -0.242866643038E+04 0.23601E-03 -0.23249E-04 2040 0.209E-02 0.989E-02
DAV: 6 -0.242866700594E+04 -0.57556E-03 -0.21789E-04 2391 0.408E-02 0.788E-02
DAV: 7 -0.242866735703E+04 -0.35109E-03 -0.79842E-04 2400 0.588E-02 0.631E-02
DAV: 8 -0.242866750345E+04 -0.14642E-03 -0.81706E-04 2022 0.458E-02 0.429E-02
DAV: 9 -0.242866755526E+04 -0.51814E-04 -0.19148E-04 2040 0.197E-02 0.288E-02
DAV: 10 -0.242866757731E+04 -0.22043E-04 -0.34662E-05 1824 0.129E-02 0.241E-02
DAV: 11 -0.242866760166E+04 -0.24358E-04 -0.27946E-05 1914 0.254E-02 0.166E-02
DAV: 12 -0.242866761944E+04 -0.17771E-04 -0.14863E-04 2013 0.194E-02 0.104E-02
DAV: 13 -0.242866762831E+04 -0.88700E-05 -0.50777E-05 1887 0.938E-03
20 F= -.24286676E+04 E0= -.24286796E+04 d E =-.287129E-02
trial-energy change: -0.002871 1 .order -0.002671 -0.004320 -0.001022
step: 0.6718(harm= 0.7243) dis= 0.00555 next Energy= -2428.667740 (dE=-0.298E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866771385E+04 -0.94414E-04 -0.39731E-02 1716 0.238E-01 0.496E-02
DAV: 2 -0.242866778250E+04 -0.68648E-04 -0.93223E-04 2040 0.336E-02 0.267E-02
DAV: 3 -0.242866777149E+04 0.11002E-04 -0.54527E-05 1752 0.875E-03 0.181E-02
DAV: 4 -0.242866776489E+04 0.66020E-05 -0.41396E-05 1365 0.733E-03
21 F= -.24286678E+04 E0= -.24286800E+04 d E =-.300788E-02
curvature: -1.33 expect dE=-0.813E-02 dE for cont linesearch -0.156E-04
trial: gam= 0.72891 g(F)= 0.611E-02 g(S)= 0.000E+00 ort = 0.609E-03 (trialstep = 0.577E+00)
search vector abs. value= 0.238E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866862488E+04 -0.85339E-03 -0.73751E-01 1704 0.103E+00 0.224E-01
DAV: 2 -0.242866992561E+04 -0.13007E-02 -0.17389E-02 2049 0.146E-01 0.111E-01
DAV: 3 -0.242866964832E+04 0.27728E-03 -0.74859E-04 2067 0.386E-02 0.785E-02
DAV: 4 -0.242866932793E+04 0.32040E-03 -0.70908E-04 2454 0.411E-02 0.693E-02
DAV: 5 -0.242866899918E+04 0.32875E-03 -0.37157E-04 2049 0.321E-02 0.693E-02
DAV: 6 -0.242866948705E+04 -0.48788E-03 -0.31185E-04 2373 0.463E-02 0.530E-02
DAV: 7 -0.242866974258E+04 -0.25552E-03 -0.59259E-04 2328 0.458E-02 0.441E-02
DAV: 8 -0.242866996242E+04 -0.21984E-03 -0.38465E-04 2391 0.512E-02 0.348E-02
DAV: 9 -0.242867017969E+04 -0.21727E-03 -0.28532E-04 2328 0.561E-02 0.336E-02
DAV: 10 -0.242867046026E+04 -0.28057E-03 -0.46980E-04 2211 0.609E-02 0.483E-02
DAV: 11 -0.242867019297E+04 0.26729E-03 -0.65839E-04 2094 0.608E-02 0.658E-02
DAV: 12 -0.242867003482E+04 0.15814E-03 -0.46867E-04 2292 0.386E-02 0.581E-02
DAV: 13 -0.242867003525E+04 -0.42166E-06 -0.21566E-04 1923 0.148E-02 0.428E-02
DAV: 14 -0.242866979969E+04 0.23556E-03 -0.72120E-05 2328 0.455E-02 0.521E-02
DAV: 15 -0.242866946629E+04 0.33340E-03 -0.35314E-04 2319 0.496E-02 0.676E-02
DAV: 16 -0.242866968116E+04 -0.21487E-03 -0.21920E-04 2040 0.275E-02 0.443E-02
DAV: 17 -0.242867000078E+04 -0.31962E-03 -0.29335E-04 2634 0.718E-02 0.303E-02
DAV: 18 -0.242867027111E+04 -0.27033E-03 -0.76868E-04 2337 0.677E-02 0.372E-02
DAV: 19 -0.242867035484E+04 -0.83736E-04 -0.58081E-04 1932 0.229E-02 0.610E-02
DAV: 20 -0.242867037931E+04 -0.24461E-04 -0.57540E-06 1509 0.566E-03 0.600E-02
DAV: 21 -0.242867045930E+04 -0.79994E-04 -0.14322E-05 1716 0.160E-02 0.610E-02
DAV: 22 -0.242867059428E+04 -0.13498E-03 -0.67426E-05 2121 0.246E-02 0.621E-02
DAV: 23 -0.242867072107E+04 -0.12679E-03 -0.10999E-04 2121 0.210E-02 0.691E-02
DAV: 24 -0.242867072453E+04 -0.34659E-05 -0.62557E-05 1815 0.769E-03
22 F= -.24286707E+04 E0= -.24286806E+04 d E =-.295964E-02
trial-energy change: -0.002960 1 .order -0.002365 -0.003780 -0.000951
step: 0.6563(harm= 0.7704) dis= 0.00430 next Energy= -2428.670792 (dE=-0.303E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867081088E+04 -0.89816E-04 -0.14077E-02 1734 0.142E-01 0.835E-02
DAV: 2 -0.242867055243E+04 0.25845E-03 -0.79198E-04 2562 0.494E-02 0.530E-02
DAV: 3 -0.242867044737E+04 0.10507E-03 -0.79109E-04 2067 0.347E-02 0.455E-02
DAV: 4 -0.242867035041E+04 0.96960E-04 -0.22215E-04 2184 0.219E-02 0.256E-02
DAV: 5 -0.242867023647E+04 0.11394E-03 -0.52083E-05 1923 0.220E-02 0.216E-02
DAV: 6 -0.242866995257E+04 0.28390E-03 -0.17390E-04 2526 0.545E-02 0.289E-02
DAV: 7 -0.242867038801E+04 -0.43544E-03 -0.23762E-04 2535 0.901E-02 0.238E-02
DAV: 8 -0.242867083666E+04 -0.44865E-03 -0.10759E-03 2391 0.761E-02 0.472E-02
DAV: 9 -0.242867089625E+04 -0.59590E-04 -0.63064E-04 1914 0.215E-02 0.677E-02
DAV: 10 -0.242867124072E+04 -0.34447E-03 -0.64105E-05 2220 0.395E-02 0.691E-02
DAV: 11 -0.242867027454E+04 0.96617E-03 -0.50481E-04 2508 0.128E-01 0.756E-02
DAV: 12 -0.242866979787E+04 0.47667E-03 -0.17025E-03 2256 0.953E-02 0.104E-01
DAV: 13 -0.242866943704E+04 0.36083E-03 -0.12817E-03 2103 0.672E-02 0.123E-01
DAV: 14 -0.242866947608E+04 -0.39037E-04 -0.61398E-04 1941 0.246E-02 0.993E-02
DAV: 15 -0.242866940038E+04 0.75697E-04 -0.71311E-06 1491 0.811E-03 0.106E-01
DAV: 16 -0.242866927238E+04 0.12801E-03 -0.16407E-05 1617 0.121E-02 0.115E-01
DAV: 17 -0.242866953576E+04 -0.26339E-03 -0.34663E-05 2004 0.262E-02 0.902E-02
DAV: 18 -0.242866996988E+04 -0.43412E-03 -0.31646E-04 2382 0.709E-02 0.527E-02
DAV: 19 -0.242867032656E+04 -0.35668E-03 -0.85261E-04 2292 0.895E-02 0.345E-02
DAV: 20 -0.242867062288E+04 -0.29632E-03 -0.12724E-03 2022 0.493E-02 0.550E-02
DAV: 21 -0.242867065303E+04 -0.30141E-04 -0.24115E-04 1923 0.151E-02 0.661E-02
DAV: 22 -0.242867072928E+04 -0.76253E-04 -0.58401E-06 1527 0.119E-02 0.651E-02
DAV: 23 -0.242867073381E+04 -0.45284E-05 -0.17574E-05 1473 0.346E-03
23 F= -.24286707E+04 E0= -.24286808E+04 d E =-.296891E-02
curvature: -0.91 expect dE=-0.503E-02 dE for cont linesearch -0.263E-04
trial: gam= 0.82199 g(F)= 0.550E-02 g(S)= 0.000E+00 ort = 0.827E-03 (trialstep = 0.593E+00)
search vector abs. value= 0.230E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867183743E+04 -0.11081E-02 -0.72681E-01 1704 0.102E+00 0.223E-01
DAV: 2 -0.242867273916E+04 -0.90173E-03 -0.17185E-02 2049 0.156E-01 0.119E-01
DAV: 3 -0.242867240482E+04 0.33434E-03 -0.17234E-03 2049 0.576E-02 0.798E-02
DAV: 4 -0.242867208915E+04 0.31567E-03 -0.52847E-04 2238 0.396E-02 0.598E-02
DAV: 5 -0.242867166331E+04 0.42584E-03 -0.41923E-04 2157 0.439E-02 0.588E-02
DAV: 6 -0.242867157511E+04 0.88209E-04 -0.35474E-04 2022 0.218E-02 0.590E-02
DAV: 7 -0.242867164168E+04 -0.66575E-04 -0.24145E-05 1617 0.692E-03 0.619E-02
DAV: 8 -0.242867253929E+04 -0.89761E-03 -0.62932E-04 2580 0.902E-02 0.114E-01
DAV: 9 -0.242867357986E+04 -0.10406E-02 -0.18210E-03 2319 0.114E-01 0.167E-01
DAV: 10 -0.242867319357E+04 0.38628E-03 -0.12386E-03 2013 0.547E-02 0.131E-01
DAV: 11 -0.242867302793E+04 0.16565E-03 -0.13890E-04 2112 0.197E-02 0.123E-01
DAV: 12 -0.242867279251E+04 0.23542E-03 -0.10872E-04 2310 0.295E-02 0.114E-01
DAV: 13 -0.242867009741E+04 0.26951E-02 -0.20779E-03 2886 0.216E-01 0.155E-01
DAV: 14 -0.242867086159E+04 -0.76418E-03 -0.33560E-03 1932 0.495E-02 0.149E-01
DAV: 15 -0.242867087152E+04 -0.99374E-05 -0.11410E-04 2049 0.105E-02 0.142E-01
DAV: 16 -0.242867076455E+04 0.10697E-03 -0.37555E-06 1347 0.423E-03 0.137E-01
DAV: 17 -0.242867029004E+04 0.47451E-03 -0.32065E-04 2490 0.455E-02 0.184E-01
DAV: 18 -0.242866981900E+04 0.47104E-03 -0.18073E-04 1959 0.165E-02 0.153E-01
DAV: 19 -0.242866957613E+04 0.24286E-03 -0.72592E-05 2040 0.106E-02 0.152E-01
DAV: 20 -0.242866961145E+04 -0.35316E-04 -0.82059E-05 1815 0.111E-02 0.149E-01
DAV: 21 -0.242866977021E+04 -0.15877E-03 -0.24948E-04 1941 0.193E-02 0.162E-01
DAV: 22 -0.242867029926E+04 -0.52905E-03 -0.74959E-04 2004 0.366E-02 0.224E-01
DAV: 23 -0.242867068082E+04 -0.38156E-03 -0.53735E-05 1959 0.223E-02 0.197E-01
DAV: 24 -0.242867170746E+04 -0.10266E-02 -0.70961E-04 2418 0.609E-02 0.235E-01
DAV: 25 -0.242867204165E+04 -0.33419E-03 -0.60000E-04 2031 0.321E-02 0.255E-01
DAV: 26 -0.242867223753E+04 -0.19588E-03 -0.16360E-05 1797 0.214E-02 0.240E-01
DAV: 27 -0.242867232216E+04 -0.84632E-04 -0.11349E-04 2022 0.291E-02 0.184E-01
DAV: 28 -0.242867238281E+04 -0.60653E-04 -0.14895E-04 2031 0.202E-02 0.146E-01
DAV: 29 -0.242867255540E+04 -0.17259E-03 -0.52856E-05 2085 0.240E-02 0.131E-01
DAV: 30 -0.242867276937E+04 -0.21397E-03 -0.71941E-05 2103 0.313E-02 0.108E-01
DAV: 31 -0.242867307141E+04 -0.30204E-03 -0.19797E-04 2256 0.359E-02 0.108E-01
DAV: 32 -0.242867319975E+04 -0.12834E-03 -0.26475E-04 1995 0.187E-02 0.128E-01
DAV: 33 -0.242867320501E+04 -0.52575E-05 -0.70986E-06 1212 0.327E-03
24 F= -.24286732E+04 E0= -.24286835E+04 d E =-.247120E-02
trial-energy change: -0.002471 1 .order -0.002332 -0.003665 -0.000999
step: 0.7514(harm= 0.8145) dis= 0.00409 next Energy= -2428.673341 (dE=-0.261E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867327076E+04 -0.71006E-04 -0.52210E-02 1716 0.274E-01 0.141E-01
DAV: 2 -0.242867264905E+04 0.62170E-03 -0.26635E-03 2499 0.842E-02 0.831E-02
DAV: 3 -0.242867234986E+04 0.29919E-03 -0.20141E-03 2022 0.569E-02 0.748E-02
DAV: 4 -0.242867206984E+04 0.28002E-03 -0.61632E-04 2238 0.343E-02 0.522E-02
DAV: 5 -0.242867180786E+04 0.26198E-03 -0.16387E-04 1986 0.261E-02 0.550E-02
DAV: 6 -0.242867258550E+04 -0.77763E-03 -0.26118E-04 2481 0.793E-02 0.530E-02
DAV: 7 -0.242867427620E+04 -0.16907E-02 -0.30799E-03 2526 0.171E-01 0.860E-02
DAV: 8 -0.242867258741E+04 0.16888E-02 -0.18823E-03 2436 0.159E-01 0.708E-02
DAV: 9 -0.242867082282E+04 0.17646E-02 -0.36584E-03 2760 0.155E-01 0.101E-01
DAV: 10 -0.242867064493E+04 0.17789E-03 -0.22723E-03 1959 0.454E-02 0.109E-01
DAV: 11 -0.242867072753E+04 -0.82602E-04 -0.98664E-05 1995 0.107E-02 0.108E-01
DAV: 12 -0.242866984234E+04 0.88519E-03 -0.16927E-04 2436 0.502E-02 0.152E-01
DAV: 13 -0.242867007369E+04 -0.23135E-03 -0.79095E-05 2175 0.215E-02 0.130E-01
DAV: 14 -0.242867208612E+04 -0.20124E-02 -0.31561E-03 3021 0.179E-01 0.763E-02
DAV: 15 -0.242867287467E+04 -0.78854E-03 -0.39739E-03 2013 0.701E-02 0.124E-01
DAV: 16 -0.242867294692E+04 -0.72250E-04 -0.33252E-04 2022 0.194E-02 0.136E-01
DAV: 17 -0.242867316183E+04 -0.21491E-03 -0.27587E-05 1887 0.217E-02 0.135E-01
DAV: 18 -0.242867437662E+04 -0.12148E-02 -0.57198E-04 2670 0.107E-01 0.148E-01
DAV: 19 -0.242867636195E+04 -0.19853E-02 -0.23713E-03 2337 0.119E-01 0.200E-01
DAV: 20 -0.242867777910E+04 -0.14172E-02 -0.26062E-03 2040 0.730E-02 0.265E-01
DAV: 21 -0.242867735677E+04 0.42234E-03 -0.38453E-04 2013 0.245E-02 0.269E-01
DAV: 22 -0.242867732419E+04 0.32578E-04 -0.37834E-05 1824 0.589E-03 0.261E-01
DAV: 23 -0.242867731594E+04 0.82451E-05 -0.70381E-07 1005 0.986E-04
25 F= -.24286773E+04 E0= -.24286858E+04 d E =-.658214E-02
curvature: -1.39 expect dE=-0.732E-02 dE for cont linesearch -0.117E-03
ZBRENT: increasing intervall
opt : 1.0690 next Energy= -2428.677665 (dE=-0.693E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867689948E+04 0.42470E-03 -0.20868E-01 1704 0.547E-01 0.288E-01
DAV: 2 -0.242867419929E+04 0.27002E-02 -0.11234E-02 2499 0.179E-01 0.157E-01
DAV: 3 -0.242867364305E+04 0.55623E-03 -0.92695E-03 2040 0.108E-01 0.134E-01
DAV: 4 -0.242867305988E+04 0.58317E-03 -0.23309E-03 2103 0.530E-02 0.675E-02
DAV: 5 -0.242867243054E+04 0.62934E-03 -0.42414E-04 2013 0.475E-02 0.534E-02
DAV: 6 -0.242867071599E+04 0.17145E-02 -0.81728E-04 2580 0.123E-01 0.961E-02
DAV: 7 -0.242867324448E+04 -0.25285E-02 -0.10038E-03 2724 0.198E-01 0.631E-02
DAV: 8 -0.242867558470E+04 -0.23402E-02 -0.48868E-03 2463 0.148E-01 0.132E-01
DAV: 9 -0.242867691048E+04 -0.13258E-02 -0.32926E-03 2040 0.723E-02 0.190E-01
DAV: 10 -0.242867692531E+04 -0.14827E-04 -0.43094E-04 1887 0.202E-02 0.200E-01
DAV: 11 -0.242867786587E+04 -0.94056E-03 -0.80019E-05 2247 0.363E-02 0.206E-01
DAV: 12 -0.242867087074E+04 0.69951E-02 -0.58777E-03 2742 0.363E-01 0.196E-01
DAV: 13 -0.242866860545E+04 0.22653E-02 -0.13586E-02 2076 0.174E-01 0.248E-01
DAV: 14 -0.242866079929E+04 0.78062E-02 -0.55222E-03 2454 0.209E-01 0.405E-01
DAV: 15 -0.242866068642E+04 0.11287E-03 -0.71453E-03 1941 0.825E-02 0.335E-01
DAV: 16 -0.242865823153E+04 0.24549E-02 -0.37818E-03 2688 0.692E-02 0.330E-01
DAV: 17 -0.242866124941E+04 -0.30179E-02 -0.68334E-03 2445 0.823E-02 0.327E-01
DAV: 18 -0.242866313551E+04 -0.18861E-02 -0.13035E-03 2247 0.449E-02 0.321E-01
DAV: 19 -0.242866277700E+04 0.35851E-03 -0.22415E-04 1941 0.156E-02 0.335E-01
DAV: 20 -0.242866220073E+04 0.57627E-03 -0.55102E-05 1599 0.136E-02 0.338E-01
DAV: 21 -0.242866334409E+04 -0.11434E-02 -0.34252E-04 2058 0.247E-02 0.318E-01
DAV: 22 -0.242866358221E+04 -0.23812E-03 -0.64305E-05 1950 0.122E-02 0.320E-01
DAV: 23 -0.242866424004E+04 -0.65783E-03 -0.56737E-05 1707 0.172E-02 0.311E-01
DAV: 24 -0.242866946664E+04 -0.52266E-02 -0.44674E-03 2985 0.172E-01 0.170E-01
DAV: 25 -0.242867236555E+04 -0.28989E-02 -0.63846E-03 2364 0.203E-01 0.158E-01
DAV: 26 -0.242867298359E+04 -0.61804E-03 -0.56274E-03 1914 0.699E-02 0.261E-01
DAV: 27 -0.242867291608E+04 0.67514E-04 -0.85582E-05 2094 0.105E-02 0.257E-01
DAV: 28 -0.242867301288E+04 -0.96802E-04 -0.35495E-06 1347 0.560E-03 0.261E-01
DAV: 29 -0.242867298661E+04 0.26269E-04 -0.17618E-06 1113 0.228E-03 0.255E-01
DAV: 30 -0.242867292957E+04 0.57039E-04 -0.20515E-05 1608 0.664E-03 0.233E-01
DAV: 31 -0.242867311245E+04 -0.18288E-03 -0.18493E-05 1797 0.201E-02 0.215E-01
DAV: 32 -0.242867305651E+04 0.55937E-04 -0.17558E-05 1590 0.729E-03 0.222E-01
DAV: 33 -0.242867282327E+04 0.23324E-03 -0.37514E-06 1527 0.191E-02 0.226E-01
DAV: 34 -0.242867300874E+04 -0.18547E-03 -0.59030E-04 2103 0.436E-02 0.146E-01
DAV: 35 -0.242867337035E+04 -0.36161E-03 -0.16415E-04 2211 0.338E-02 0.138E-01
DAV: 36 -0.242867325824E+04 0.11211E-03 -0.90834E-05 1905 0.130E-02 0.134E-01
DAV: 37 -0.242867298987E+04 0.26837E-03 -0.44082E-05 1968 0.222E-02 0.124E-01
DAV: 38 -0.242867317266E+04 -0.18279E-03 -0.93100E-05 2058 0.163E-02 0.110E-01
DAV: 39 -0.242867331034E+04 -0.13768E-03 -0.35995E-05 1824 0.130E-02 0.120E-01
DAV: 40 -0.242867348363E+04 -0.17329E-03 -0.17301E-05 1617 0.147E-02 0.123E-01
DAV: 41 -0.242867358166E+04 -0.98034E-04 -0.52225E-05 1941 0.100E-02 0.131E-01
DAV: 42 -0.242867359445E+04 -0.12788E-04 -0.48826E-06 1077 0.244E-03 0.132E-01
DAV: 43 -0.242867367152E+04 -0.77074E-04 -0.11584E-06 1284 0.566E-03 0.133E-01
DAV: 44 -0.242867390691E+04 -0.23539E-03 -0.37582E-05 1896 0.166E-02 0.144E-01
DAV: 45 -0.242867547045E+04 -0.15635E-02 -0.33267E-04 2670 0.976E-02 0.158E-01
DAV: 46 -0.242867640250E+04 -0.93205E-03 -0.11648E-03 2031 0.505E-02 0.186E-01
DAV: 47 -0.242867635372E+04 0.48779E-04 -0.42033E-04 1950 0.209E-02 0.208E-01
DAV: 48 -0.242867635135E+04 0.23699E-05 -0.10510E-05 1356 0.331E-03
26 F= -.24286764E+04 E0= -.24286851E+04 d E =-.561754E-02
curvature: -4.14 expect dE=-0.448E-01 dE for cont linesearch -0.191E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9340 next Energy= -2428.676421 (dE=-0.569E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867635431E+04 -0.59212E-06 -0.37741E-02 1734 0.233E-01 0.211E-01
DAV: 2 -0.242867428889E+04 0.20654E-02 -0.49310E-03 2778 0.130E-01 0.126E-01
DAV: 3 -0.242867370936E+04 0.57953E-03 -0.60620E-03 2040 0.859E-02 0.113E-01
DAV: 4 -0.242867308081E+04 0.62855E-03 -0.13495E-03 2067 0.565E-02 0.587E-02
DAV: 5 -0.242867238163E+04 0.69918E-03 -0.42994E-04 2166 0.610E-02 0.499E-02
DAV: 6 -0.242867077329E+04 0.16083E-02 -0.72934E-04 2508 0.117E-01 0.955E-02
DAV: 7 -0.242867359040E+04 -0.28171E-02 -0.18172E-03 2715 0.234E-01 0.629E-02
DAV: 8 -0.242867454220E+04 -0.95180E-03 -0.34926E-03 2031 0.644E-02 0.106E-01
DAV: 9 -0.242867584747E+04 -0.13053E-02 -0.36583E-04 2598 0.791E-02 0.129E-01
DAV: 10 -0.242867239151E+04 0.34560E-02 -0.20621E-03 2553 0.225E-01 0.107E-01
DAV: 11 -0.242867059711E+04 0.17944E-02 -0.49898E-03 2346 0.151E-01 0.134E-01
DAV: 12 -0.242866654313E+04 0.40540E-02 -0.38115E-03 2427 0.167E-01 0.267E-01
DAV: 13 -0.242867101042E+04 -0.44673E-02 -0.56586E-03 2220 0.175E-01 0.890E-02
DAV: 14 -0.242867104083E+04 -0.30415E-04 -0.91621E-04 1950 0.269E-02 0.105E-01
DAV: 15 -0.242867226232E+04 -0.12215E-02 -0.49997E-04 2643 0.103E-01 0.650E-02
DAV: 16 -0.242867414513E+04 -0.18828E-02 -0.22772E-03 2499 0.177E-01 0.869E-02
DAV: 17 -0.242867571265E+04 -0.15675E-02 -0.49853E-03 2067 0.963E-02 0.149E-01
DAV: 18 -0.242867503130E+04 0.68135E-03 -0.98622E-04 2067 0.487E-02 0.158E-01
DAV: 19 -0.242867560569E+04 -0.57439E-03 -0.25827E-05 1941 0.307E-02 0.162E-01
DAV: 20 -0.242867588985E+04 -0.28416E-03 -0.55274E-05 1995 0.158E-02 0.167E-01
DAV: 21 -0.242867650926E+04 -0.61941E-03 -0.68277E-05 2157 0.312E-02 0.179E-01
DAV: 22 -0.242867764515E+04 -0.11359E-02 -0.23671E-04 2328 0.512E-02 0.201E-01
DAV: 23 -0.242867822899E+04 -0.58384E-03 -0.50431E-04 2040 0.301E-02 0.226E-01
DAV: 24 -0.242867806633E+04 0.16267E-03 -0.77028E-05 1977 0.102E-02 0.230E-01
DAV: 25 -0.242867803638E+04 0.29944E-04 -0.45429E-06 1023 0.236E-03 0.228E-01
DAV: 26 -0.242867804328E+04 -0.68940E-05 -0.57843E-07 978 0.858E-04
27 F= -.24286780E+04 E0= -.24286865E+04 d E =-.730947E-02
curvature: -1.51 expect dE=-0.118E-01 dE for cont linesearch -0.265E-05
trial: gam= 1.50320 g(F)= 0.785E-02 g(S)= 0.000E+00 ort = 0.201E-03 (trialstep = 0.251E+00)
search vector abs. value= 0.604E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867920223E+04 -0.11659E-02 -0.34079E-01 1704 0.699E-01 0.275E-01
DAV: 2 -0.242867649909E+04 0.27031E-02 -0.13385E-02 2400 0.186E-01 0.169E-01
DAV: 3 -0.242867563922E+04 0.85987E-03 -0.98868E-03 2022 0.110E-01 0.138E-01
DAV: 4 -0.242867476004E+04 0.87918E-03 -0.19594E-03 2076 0.640E-02 0.725E-02
DAV: 5 -0.242867361878E+04 0.11413E-02 -0.60355E-04 2211 0.800E-02 0.594E-02
DAV: 6 -0.242867132591E+04 0.22929E-02 -0.13856E-03 2409 0.145E-01 0.123E-01
DAV: 7 -0.242867448375E+04 -0.31578E-02 -0.18835E-03 2553 0.214E-01 0.633E-02
DAV: 8 -0.242867598634E+04 -0.15026E-02 -0.38097E-03 2175 0.985E-02 0.114E-01
DAV: 9 -0.242867768750E+04 -0.17012E-02 -0.16256E-03 2409 0.938E-02 0.160E-01
DAV: 10 -0.242867608559E+04 0.16019E-02 -0.12560E-03 2094 0.836E-02 0.156E-01
DAV: 11 -0.242867436872E+04 0.17169E-02 -0.15567E-03 2589 0.113E-01 0.122E-01
DAV: 12 -0.242867146863E+04 0.29001E-02 -0.33440E-03 2643 0.205E-01 0.144E-01
DAV: 13 -0.242866559644E+04 0.58722E-02 -0.76206E-03 2463 0.212E-01 0.312E-01
DAV: 14 -0.242866782459E+04 -0.22281E-02 -0.57341E-03 1941 0.796E-02 0.256E-01
DAV: 15 -0.242866853914E+04 -0.71455E-03 -0.25864E-04 2346 0.222E-02 0.241E-01
DAV: 16 -0.242867001149E+04 -0.14723E-02 -0.24113E-04 2616 0.470E-02 0.194E-01
DAV: 17 -0.242867200884E+04 -0.19974E-02 -0.82026E-04 2472 0.979E-02 0.142E-01
DAV: 18 -0.242867456763E+04 -0.25588E-02 -0.24862E-03 2472 0.237E-01 0.128E-01
DAV: 19 -0.242867908515E+04 -0.45175E-02 -0.10338E-02 2382 0.234E-01 0.197E-01
DAV: 20 -0.242867991532E+04 -0.83017E-03 -0.77640E-03 1914 0.839E-02 0.201E-01
DAV: 21 -0.242867987283E+04 0.42484E-04 -0.93978E-05 2103 0.918E-03 0.202E-01
DAV: 22 -0.242867990389E+04 -0.31052E-04 -0.16528E-06 1194 0.201E-03 0.203E-01
DAV: 23 -0.242868068608E+04 -0.78219E-03 -0.63734E-05 2274 0.281E-02 0.219E-01
DAV: 24 -0.242868358435E+04 -0.28983E-02 -0.67502E-04 2769 0.895E-02 0.270E-01
DAV: 25 -0.242868312472E+04 0.45964E-03 -0.76187E-04 1932 0.260E-02 0.282E-01
DAV: 26 -0.242868312454E+04 0.17842E-06 -0.28069E-05 1689 0.537E-03
28 F= -.24286831E+04 E0= -.24286913E+04 d E =-.508126E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.005081 1 .order -0.001796 -0.002051 -0.001541
step: 1.0060(harm= 1.0106) dis= 0.00754 next Energy= -2428.682165 (dE=-0.412E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867935910E+04 0.37656E-02 -0.30663E+00 1704 0.210E+00 0.517E-01
DAV: 2 -0.242867849513E+04 0.86397E-03 -0.79974E-02 2094 0.366E-01 0.285E-01
DAV: 3 -0.242867656688E+04 0.19283E-02 -0.23057E-02 2040 0.165E-01 0.219E-01
DAV: 4 -0.242867491872E+04 0.16482E-02 -0.54476E-03 2139 0.893E-02 0.132E-01
DAV: 5 -0.242867262718E+04 0.22915E-02 -0.17160E-03 2112 0.109E-01 0.972E-02
DAV: 6 -0.242866974307E+04 0.28841E-02 -0.22973E-03 2400 0.139E-01 0.163E-01
DAV: 7 -0.242867338052E+04 -0.36375E-02 -0.22206E-03 2454 0.169E-01 0.943E-02
DAV: 8 -0.242867498649E+04 -0.16060E-02 -0.29345E-03 2292 0.903E-02 0.130E-01
DAV: 9 -0.242867576196E+04 -0.77547E-03 -0.13905E-03 2094 0.488E-02 0.158E-01
DAV: 10 -0.242867720690E+04 -0.14449E-02 -0.21485E-04 2670 0.620E-02 0.172E-01
DAV: 11 -0.242867816026E+04 -0.95336E-03 -0.43124E-04 2022 0.397E-02 0.190E-01
DAV: 12 -0.242867525532E+04 0.29049E-02 -0.66502E-04 2418 0.119E-01 0.166E-01
DAV: 13 -0.242867086736E+04 0.43880E-02 -0.37624E-03 2724 0.225E-01 0.181E-01
DAV: 14 -0.242866487353E+04 0.59938E-02 -0.72342E-03 2436 0.201E-01 0.359E-01
DAV: 15 -0.242866716281E+04 -0.22893E-02 -0.49751E-03 1950 0.753E-02 0.263E-01
DAV: 16 -0.242866730255E+04 -0.13973E-03 -0.18443E-04 2067 0.124E-02 0.261E-01
DAV: 17 -0.242866729993E+04 0.26183E-05 -0.29637E-06 1302 0.197E-03
29 F= -.24286673E+04 E0= -.24286897E+04 d E =0.107433E-01
curvature: -3.74 expect dE=-0.169E+00 dE for cont linesearch -0.279E-02
ZBRENT: interpolating
opt : 0.6115 next Energy= -2428.684227 (dE=-0.618E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866766988E+04 -0.36733E-03 -0.83797E-01 1704 0.110E+00 0.308E-01
DAV: 2 -0.242866112636E+04 0.65435E-02 -0.22528E-02 2139 0.215E-01 0.374E-01
DAV: 3 -0.242866431281E+04 -0.31865E-02 -0.40274E-03 1968 0.733E-02 0.326E-01
DAV: 4 -0.242866641527E+04 -0.21025E-02 -0.35330E-03 2733 0.770E-02 0.302E-01
DAV: 5 -0.242866841436E+04 -0.19991E-02 -0.48468E-03 2355 0.106E-01 0.268E-01
DAV: 6 -0.242867271377E+04 -0.42994E-02 -0.44765E-03 2625 0.209E-01 0.271E-01
DAV: 7 -0.242868359596E+04 -0.10882E-01 -0.11385E-02 2517 0.361E-01 0.406E-01
DAV: 8 -0.242868657434E+04 -0.29784E-02 -0.19471E-02 1914 0.135E-01 0.544E-01
DAV: 9 -0.242868611090E+04 0.46344E-03 -0.44243E-04 2085 0.279E-02 0.565E-01
DAV: 10 -0.242868679483E+04 -0.68393E-03 -0.11785E-04 2256 0.197E-02 0.578E-01
DAV: 11 -0.242868698476E+04 -0.18993E-03 -0.41257E-05 2022 0.198E-02 0.566E-01
DAV: 12 -0.242868860995E+04 -0.16252E-02 -0.26445E-04 2400 0.464E-02 0.620E-01
DAV: 13 -0.242868250385E+04 0.61061E-02 -0.15028E-03 3057 0.140E-01 0.497E-01
DAV: 14 -0.242867226789E+04 0.10236E-01 -0.31690E-02 2913 0.589E-01 0.160E-01
DAV: 15 -0.242868133592E+04 -0.90680E-02 -0.52660E-02 2004 0.270E-01 0.448E-01
DAV: 16 -0.242868160548E+04 -0.26955E-03 -0.64512E-03 1941 0.805E-02 0.465E-01
DAV: 17 -0.242868154464E+04 0.60835E-04 -0.11082E-04 2148 0.106E-02 0.467E-01
DAV: 18 -0.242868131963E+04 0.22501E-03 -0.66496E-06 1311 0.629E-03 0.462E-01
DAV: 19 -0.242867525198E+04 0.60677E-02 -0.36550E-03 2679 0.165E-01 0.310E-01
DAV: 20 -0.242867429373E+04 0.95825E-03 -0.48593E-03 2040 0.768E-02 0.235E-01
DAV: 21 -0.242867455392E+04 -0.26020E-03 -0.61195E-04 2049 0.305E-02 0.251E-01
DAV: 22 -0.242867357202E+04 0.98190E-03 -0.31035E-04 2571 0.481E-02 0.252E-01
DAV: 23 -0.242867444296E+04 -0.87093E-03 -0.51006E-04 2670 0.125E-01 0.225E-01
DAV: 24 -0.242867600344E+04 -0.15605E-02 -0.42055E-03 2445 0.154E-01 0.270E-01
DAV: 25 -0.242867851273E+04 -0.25093E-02 -0.27555E-03 2193 0.967E-02 0.335E-01
DAV: 26 -0.242868013435E+04 -0.16216E-02 -0.22516E-03 2040 0.612E-02 0.422E-01
DAV: 27 -0.242868065869E+04 -0.52435E-03 -0.32817E-04 2040 0.257E-02 0.450E-01
DAV: 28 -0.242868130356E+04 -0.64486E-03 -0.70626E-05 1968 0.188E-02 0.472E-01
DAV: 29 -0.242868115951E+04 0.14405E-03 -0.49840E-05 1869 0.790E-03 0.470E-01
DAV: 30 -0.242867928510E+04 0.18744E-02 -0.39157E-04 2643 0.461E-02 0.414E-01
DAV: 31 -0.242867374065E+04 0.55445E-02 -0.66352E-03 2643 0.198E-01 0.218E-01
DAV: 32 -0.242867475489E+04 -0.10142E-02 -0.37085E-03 1923 0.596E-02 0.191E-01
DAV: 33 -0.242867289128E+04 0.18636E-02 -0.13150E-03 2796 0.944E-02 0.147E-01
DAV: 34 -0.242867110757E+04 0.17837E-02 -0.37176E-03 2238 0.111E-01 0.215E-01
DAV: 35 -0.242867122124E+04 -0.11367E-03 -0.16077E-03 1923 0.399E-02 0.224E-01
DAV: 36 -0.242867123541E+04 -0.14164E-04 -0.17259E-05 1608 0.444E-03 0.222E-01
DAV: 37 -0.242867122035E+04 0.15060E-04 -0.19987E-06 1095 0.207E-03 0.222E-01
DAV: 38 -0.242867061100E+04 0.60934E-03 -0.86588E-05 2229 0.291E-02 0.262E-01
DAV: 39 -0.242867078340E+04 -0.17239E-03 -0.43059E-05 1914 0.975E-03 0.250E-01
DAV: 40 -0.242867132332E+04 -0.53992E-03 -0.10533E-04 2292 0.283E-02 0.217E-01
DAV: 41 -0.242867060520E+04 0.71812E-03 -0.18678E-04 2508 0.346E-02 0.272E-01
DAV: 42 -0.242867122888E+04 -0.62368E-03 -0.61507E-05 2319 0.289E-02 0.253E-01
DAV: 43 -0.242867288160E+04 -0.16527E-02 -0.10931E-03 2823 0.107E-01 0.153E-01
DAV: 44 -0.242867293740E+04 -0.55793E-04 -0.90315E-04 1923 0.275E-02 0.166E-01
DAV: 45 -0.242867285473E+04 0.82669E-04 -0.14872E-05 1680 0.110E-02 0.171E-01
DAV: 46 -0.242867286251E+04 -0.77839E-05 -0.29934E-05 1851 0.136E-02
30 F= -.24286729E+04 E0= -.24286873E+04 d E =0.518076E-02
curvature: -1.48 expect dE=-0.277E-01 dE for cont linesearch -0.357E-04
trial: gam= 1.87300 g(F)= 0.188E-01 g(S)= 0.000E+00 ort =-0.121E-02 (trialstep = 0.864E-01)
search vector abs. value= 0.226E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867467267E+04 -0.18179E-02 -0.14889E-01 1770 0.470E-01 0.162E-01
DAV: 2 -0.242867388424E+04 0.78843E-03 -0.48395E-03 1923 0.103E-01 0.128E-01
DAV: 3 -0.242867304034E+04 0.84389E-03 -0.20756E-03 2004 0.636E-02 0.125E-01
DAV: 4 -0.242867267888E+04 0.36147E-03 -0.55601E-04 2058 0.303E-02 0.122E-01
DAV: 5 -0.242867314142E+04 -0.46254E-03 -0.77896E-05 2049 0.193E-02 0.109E-01
DAV: 6 -0.242867527484E+04 -0.21334E-02 -0.22220E-03 2805 0.144E-01 0.105E-01
DAV: 7 -0.242867667370E+04 -0.13989E-02 -0.36569E-03 2040 0.968E-02 0.137E-01
DAV: 8 -0.242867670837E+04 -0.34668E-04 -0.12536E-03 1923 0.346E-02 0.141E-01
DAV: 9 -0.242867673200E+04 -0.23625E-04 -0.19161E-05 1608 0.480E-03 0.141E-01
DAV: 10 -0.242867621065E+04 0.52134E-03 -0.13364E-03 2643 0.706E-02 0.161E-01
DAV: 11 -0.242867624588E+04 -0.35228E-04 -0.11787E-03 1959 0.409E-02 0.216E-01
DAV: 12 -0.242867625368E+04 -0.77958E-05 -0.51889E-05 1725 0.752E-03
31 F= -.24286763E+04 E0= -.24286872E+04 d E =-.339117E-02
trial-energy change: -0.003391 1 .order -0.001154 -0.001428 -0.000879
step: 0.2248(harm= 0.2248) dis= 0.00281 next Energy= -2428.674721 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867650097E+04 -0.25509E-03 -0.38358E-01 1704 0.742E-01 0.271E-01
DAV: 2 -0.242867608971E+04 0.41126E-03 -0.11528E-02 2040 0.127E-01 0.140E-01
DAV: 3 -0.242867543981E+04 0.64990E-03 -0.34098E-03 2094 0.608E-02 0.117E-01
DAV: 4 -0.242867477050E+04 0.66931E-03 -0.18226E-03 2220 0.546E-02 0.881E-02
DAV: 5 -0.242867411330E+04 0.65720E-03 -0.49240E-04 2130 0.479E-02 0.941E-02
DAV: 6 -0.242867519486E+04 -0.10816E-02 -0.51597E-04 2337 0.680E-02 0.844E-02
DAV: 7 -0.242867591035E+04 -0.71549E-03 -0.13721E-03 2400 0.711E-02 0.731E-02
DAV: 8 -0.242867758469E+04 -0.16743E-02 -0.11944E-03 2472 0.137E-01 0.984E-02
DAV: 9 -0.242867856033E+04 -0.97564E-03 -0.34437E-03 2031 0.669E-02 0.152E-01
DAV: 10 -0.242867863179E+04 -0.71465E-04 -0.24192E-04 1950 0.152E-02 0.163E-01
DAV: 11 -0.242867819563E+04 0.43616E-03 -0.57059E-06 1572 0.245E-02 0.153E-01
DAV: 12 -0.242867661748E+04 0.15782E-02 -0.58761E-04 2751 0.102E-01 0.144E-01
DAV: 13 -0.242867600103E+04 0.61645E-03 -0.92006E-04 2076 0.613E-02 0.164E-01
DAV: 14 -0.242867593420E+04 0.66824E-04 -0.53226E-04 2013 0.240E-02 0.150E-01
DAV: 15 -0.242867590841E+04 0.25797E-04 -0.13238E-05 1509 0.461E-03 0.151E-01
DAV: 16 -0.242867563080E+04 0.27761E-03 -0.35203E-05 1941 0.246E-02 0.167E-01
DAV: 17 -0.242867475986E+04 0.87094E-03 -0.33906E-04 2238 0.676E-02 0.221E-01
DAV: 18 -0.242867533458E+04 -0.57472E-03 -0.14511E-04 2022 0.410E-02 0.183E-01
DAV: 19 -0.242867513052E+04 0.20406E-03 -0.20064E-05 1608 0.157E-02 0.192E-01
DAV: 20 -0.242867530388E+04 -0.17336E-03 -0.10355E-05 1545 0.124E-02 0.184E-01
DAV: 21 -0.242867642027E+04 -0.11164E-02 -0.34396E-04 2526 0.927E-02 0.156E-01
DAV: 22 -0.242867807981E+04 -0.16595E-02 -0.15319E-03 2373 0.126E-01 0.161E-01
DAV: 23 -0.242867837726E+04 -0.29745E-03 -0.18201E-03 1941 0.366E-02 0.200E-01
DAV: 24 -0.242867836861E+04 0.86538E-05 -0.32482E-05 1941 0.537E-03
32 F= -.24286784E+04 E0= -.24286877E+04 d E =-.550610E-02
curvature: -1.54 expect dE=-0.128E-01 dE for cont linesearch -0.226E-04
ZBRENT: extrapolating
opt : 0.2551 next Energy= -2428.678396 (dE=-0.553E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867839407E+04 -0.16810E-04 -0.18293E-02 1734 0.162E-01 0.208E-01
DAV: 2 -0.242867669782E+04 0.16963E-02 -0.47828E-03 2733 0.118E-01 0.121E-01
DAV: 3 -0.242867622100E+04 0.47682E-03 -0.53604E-03 2022 0.766E-02 0.111E-01
DAV: 4 -0.242867562705E+04 0.59394E-03 -0.12990E-03 2148 0.513E-02 0.627E-02
DAV: 5 -0.242867500895E+04 0.61810E-03 -0.40190E-04 2058 0.492E-02 0.663E-02
DAV: 6 -0.242867612895E+04 -0.11200E-02 -0.43965E-04 2346 0.883E-02 0.621E-02
DAV: 7 -0.242868422941E+04 -0.81005E-02 -0.11771E-02 2850 0.416E-01 0.234E-01
DAV: 8 -0.242867678626E+04 0.74431E-02 -0.78222E-03 2607 0.331E-01 0.131E-01
DAV: 9 -0.242867609203E+04 0.69423E-03 -0.39544E-03 2139 0.822E-02 0.894E-02
DAV: 10 -0.242867534821E+04 0.74382E-03 -0.10747E-03 2463 0.761E-02 0.794E-02
DAV: 11 -0.242867190458E+04 0.34436E-02 -0.13506E-03 2877 0.180E-01 0.206E-01
DAV: 12 -0.242867258283E+04 -0.67825E-03 -0.27521E-03 1923 0.449E-02 0.173E-01
DAV: 13 -0.242867259188E+04 -0.90535E-05 -0.69927E-05 2040 0.826E-03
33 F= -.24286726E+04 E0= -.24286927E+04 d E =0.270626E-03
curvature: -1.87 expect dE=-0.308E-01 dE for cont linesearch -0.207E-03
ZBRENT: increasing intervall
opt : 0.3156 next Energy= -2428.673086 (dE=-0.223E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867345243E+04 -0.86960E-03 -0.73095E-02 1725 0.327E-01 0.153E-01
DAV: 2 -0.242867157469E+04 0.18777E-02 -0.33324E-03 2220 0.855E-02 0.193E-01
DAV: 3 -0.242867235355E+04 -0.77886E-03 -0.45906E-04 1995 0.292E-02 0.169E-01
DAV: 4 -0.242867358957E+04 -0.12360E-02 -0.31585E-03 2679 0.636E-02 0.141E-01
DAV: 5 -0.242867467302E+04 -0.10834E-02 -0.20775E-03 2175 0.730E-02 0.119E-01
DAV: 6 -0.242867543942E+04 -0.76640E-03 -0.87413E-04 2139 0.598E-02 0.125E-01
DAV: 7 -0.242867584692E+04 -0.40750E-03 -0.51506E-04 2031 0.384E-02 0.136E-01
DAV: 8 -0.242867625791E+04 -0.41099E-03 -0.63471E-05 2175 0.366E-02 0.130E-01
DAV: 9 -0.242867651928E+04 -0.26137E-03 -0.20272E-04 2031 0.246E-02 0.136E-01
DAV: 10 -0.242867618279E+04 0.33649E-03 -0.95918E-05 2121 0.281E-02 0.144E-01
DAV: 11 -0.242867538869E+04 0.79410E-03 -0.32056E-04 2472 0.635E-02 0.144E-01
DAV: 12 -0.242867490023E+04 0.48846E-03 -0.68650E-04 2130 0.468E-02 0.139E-01
DAV: 13 -0.242867388679E+04 0.10134E-02 -0.12159E-04 2472 0.647E-02 0.193E-01
DAV: 14 -0.242867625628E+04 -0.23695E-02 -0.82834E-04 2490 0.194E-01 0.962E-02
DAV: 15 -0.242868439175E+04 -0.81355E-02 -0.10429E-02 2733 0.408E-01 0.243E-01
DAV: 16 -0.242868528717E+04 -0.89542E-03 -0.13584E-02 1914 0.906E-02 0.317E-01
DAV: 17 -0.242868479555E+04 0.49161E-03 -0.20366E-04 2157 0.206E-02 0.312E-01
DAV: 18 -0.242868450606E+04 0.28949E-03 -0.16437E-05 1563 0.111E-02 0.315E-01
DAV: 19 -0.242868341356E+04 0.10925E-02 -0.16762E-04 2283 0.344E-02 0.285E-01
DAV: 20 -0.242868074790E+04 0.26657E-02 -0.22598E-03 2679 0.108E-01 0.191E-01
DAV: 21 -0.242868217901E+04 -0.14311E-02 -0.16064E-03 2058 0.557E-02 0.195E-01
DAV: 22 -0.242867877053E+04 0.34085E-02 -0.60790E-04 2832 0.143E-01 0.143E-01
DAV: 23 -0.242868078978E+04 -0.20193E-02 -0.29586E-04 2400 0.895E-02 0.169E-01
DAV: 24 -0.242867944688E+04 0.13429E-02 -0.21316E-04 2247 0.643E-02 0.158E-01
DAV: 25 -0.242867869304E+04 0.75383E-03 -0.20663E-03 2247 0.827E-02 0.176E-01
DAV: 26 -0.242867874007E+04 -0.47022E-04 -0.97793E-04 1932 0.321E-02 0.196E-01
DAV: 27 -0.242867877756E+04 -0.37492E-04 -0.13212E-05 1527 0.370E-03 0.199E-01
DAV: 28 -0.242867882941E+04 -0.51856E-04 -0.14665E-06 1203 0.521E-03 0.199E-01
DAV: 29 -0.242867884500E+04 -0.15591E-04 -0.62380E-06 1023 0.332E-03 0.197E-01
DAV: 30 -0.242867878776E+04 0.57246E-04 -0.60132E-06 996 0.261E-03 0.192E-01
DAV: 31 -0.242867879313E+04 -0.53729E-05 -0.57724E-06 1104 0.508E-03
34 F= -.24286788E+04 E0= -.24286880E+04 d E =-.593062E-02
curvature: -4.47 expect dE=-0.521E-01 dE for cont linesearch -0.260E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.2901 next Energy= -2428.678839 (dE=-0.598E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867882675E+04 -0.38986E-04 -0.12924E-02 1716 0.137E-01 0.195E-01
DAV: 2 -0.242867742656E+04 0.14002E-02 -0.20058E-03 2094 0.626E-02 0.999E-02
DAV: 3 -0.242867649415E+04 0.93241E-03 -0.12051E-03 2184 0.679E-02 0.855E-02
DAV: 4 -0.242867598416E+04 0.50999E-03 -0.13498E-03 2202 0.529E-02 0.610E-02
DAV: 5 -0.242867442708E+04 0.15571E-02 -0.37217E-04 2886 0.119E-01 0.819E-02
DAV: 6 -0.242867531477E+04 -0.88769E-03 -0.67937E-04 2076 0.575E-02 0.633E-02
DAV: 7 -0.242867567046E+04 -0.35569E-03 -0.52685E-04 2634 0.486E-02 0.579E-02
DAV: 8 -0.242867742660E+04 -0.17561E-02 -0.12522E-03 2913 0.152E-01 0.950E-02
DAV: 9 -0.242868285695E+04 -0.54304E-02 -0.99456E-03 2499 0.247E-01 0.272E-01
DAV: 10 -0.242867734848E+04 0.55085E-02 -0.73807E-03 2283 0.249E-01 0.251E-01
DAV: 11 -0.242867676229E+04 0.58619E-03 -0.49251E-03 2022 0.685E-02 0.153E-01
DAV: 12 -0.242867654817E+04 0.21412E-03 -0.61324E-04 2139 0.321E-02 0.115E-01
DAV: 13 -0.242867560259E+04 0.94558E-03 -0.40999E-04 2805 0.774E-02 0.970E-02
DAV: 14 -0.242866962587E+04 0.59767E-02 -0.44354E-03 2877 0.269E-01 0.296E-01
DAV: 15 -0.242867139948E+04 -0.17736E-02 -0.64914E-03 1932 0.719E-02 0.227E-01
DAV: 16 -0.242867154378E+04 -0.14430E-03 -0.20229E-04 2121 0.146E-02 0.219E-01
DAV: 17 -0.242867179391E+04 -0.25013E-03 -0.49966E-06 1419 0.829E-03 0.209E-01
DAV: 18 -0.242867067456E+04 0.11194E-02 -0.51679E-05 1761 0.318E-02 0.254E-01
DAV: 19 -0.242867102469E+04 -0.35013E-03 -0.32210E-05 1743 0.104E-02 0.241E-01
DAV: 20 -0.242867123716E+04 -0.21247E-03 -0.55996E-06 1455 0.779E-03 0.230E-01
DAV: 21 -0.242867117430E+04 0.62857E-04 -0.35103E-06 1032 0.405E-03 0.235E-01
DAV: 22 -0.242867135983E+04 -0.18553E-03 -0.23121E-06 1131 0.478E-03 0.230E-01
DAV: 23 -0.242867147669E+04 -0.11686E-03 -0.32175E-06 1311 0.325E-03 0.227E-01
DAV: 24 -0.242867146396E+04 0.12732E-04 -0.17550E-06 924 0.146E-03 0.227E-01
DAV: 25 -0.242867169404E+04 -0.23008E-03 -0.20643E-05 1635 0.115E-02 0.213E-01
DAV: 26 -0.242867089550E+04 0.79854E-03 -0.94841E-05 2040 0.211E-02 0.237E-01
DAV: 27 -0.242867168362E+04 -0.78811E-03 -0.23061E-04 2652 0.362E-02 0.204E-01
DAV: 28 -0.242867213070E+04 -0.44708E-03 -0.30308E-04 2022 0.235E-02 0.197E-01
DAV: 29 -0.242867214302E+04 -0.12322E-04 -0.33118E-05 1581 0.624E-03 0.199E-01
DAV: 30 -0.242867200583E+04 0.13719E-03 -0.17583E-06 1230 0.474E-03 0.207E-01
DAV: 31 -0.242867239361E+04 -0.38778E-03 -0.15109E-05 1590 0.126E-02 0.185E-01
DAV: 32 -0.242867356762E+04 -0.11740E-02 -0.41795E-04 2526 0.555E-02 0.153E-01
DAV: 33 -0.242867367581E+04 -0.10818E-03 -0.40284E-04 1914 0.182E-02 0.170E-01
DAV: 34 -0.242867368601E+04 -0.10197E-04 -0.42073E-06 1320 0.218E-03 0.170E-01
DAV: 35 -0.242867368067E+04 0.53368E-05 -0.77134E-07 1014 0.918E-04
35 F= -.24286737E+04 E0= -.24286910E+04 d E =-.818159E-03
curvature: -0.79 expect dE=-0.109E-01 dE for cont linesearch -0.187E-04
trial: gam= 0.10037 g(F)= 0.137E-01 g(S)= 0.000E+00 ort = 0.231E-02 (trialstep = 0.127E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867520285E+04 -0.15168E-02 -0.22983E-02 1704 0.184E-01 0.161E-01
DAV: 2 -0.242867318465E+04 0.20182E-02 -0.24315E-03 2607 0.939E-02 0.194E-01
DAV: 3 -0.242867483278E+04 -0.16481E-02 -0.89456E-04 2265 0.585E-02 0.147E-01
DAV: 4 -0.242867629086E+04 -0.14581E-02 -0.54445E-03 2706 0.108E-01 0.131E-01
DAV: 5 -0.242867695480E+04 -0.66394E-03 -0.19050E-03 2121 0.739E-02 0.126E-01
DAV: 6 -0.242867719903E+04 -0.24423E-03 -0.73027E-04 2022 0.325E-02 0.145E-01
DAV: 7 -0.242867711658E+04 0.82453E-04 -0.39524E-05 1887 0.112E-02 0.154E-01
DAV: 8 -0.242867788151E+04 -0.76493E-03 -0.25107E-04 2373 0.764E-02 0.135E-01
DAV: 9 -0.242867983302E+04 -0.19515E-02 -0.17696E-03 2400 0.138E-01 0.166E-01
DAV: 10 -0.242867677752E+04 0.30555E-02 -0.19793E-03 2634 0.218E-01 0.135E-01
DAV: 11 -0.242867400112E+04 0.27764E-02 -0.65041E-03 2535 0.189E-01 0.190E-01
DAV: 12 -0.242867225896E+04 0.17422E-02 -0.48183E-03 2067 0.948E-02 0.252E-01
DAV: 13 -0.242867185338E+04 0.40558E-03 -0.91444E-04 1977 0.326E-02 0.259E-01
DAV: 14 -0.242867016868E+04 0.16847E-02 -0.19035E-04 2328 0.395E-02 0.316E-01
DAV: 15 -0.242866973648E+04 0.43220E-03 -0.14682E-04 1977 0.157E-02 0.315E-01
DAV: 16 -0.242867082600E+04 -0.10895E-02 -0.15695E-04 2463 0.350E-02 0.277E-01
DAV: 17 -0.242866913421E+04 0.16918E-02 -0.35874E-04 2193 0.412E-02 0.332E-01
DAV: 18 -0.242866908804E+04 0.46165E-04 -0.10666E-04 1941 0.867E-03 0.329E-01
DAV: 19 -0.242866965434E+04 -0.56630E-03 -0.32453E-05 1464 0.139E-02 0.314E-01
DAV: 20 -0.242867002839E+04 -0.37405E-03 -0.60397E-05 1833 0.120E-02 0.307E-01
DAV: 21 -0.242867051320E+04 -0.48481E-03 -0.61885E-05 2040 0.137E-02 0.297E-01
DAV: 22 -0.242867046354E+04 0.49660E-04 -0.28295E-05 1662 0.544E-03 0.303E-01
DAV: 23 -0.242867041681E+04 0.46734E-04 -0.11049E-06 924 0.174E-03 0.303E-01
DAV: 24 -0.242867039182E+04 0.24991E-04 -0.90947E-07 906 0.109E-03 0.303E-01
DAV: 25 -0.242867059644E+04 -0.20462E-03 -0.27482E-06 1068 0.488E-03 0.298E-01
DAV: 26 -0.242867249218E+04 -0.18957E-02 -0.56811E-04 2535 0.528E-02 0.251E-01
DAV: 27 -0.242867288199E+04 -0.38981E-03 -0.37665E-04 2004 0.214E-02 0.255E-01
DAV: 28 -0.242867280079E+04 0.81194E-04 -0.30112E-05 1716 0.697E-03 0.260E-01
DAV: 29 -0.242867334003E+04 -0.53924E-03 -0.17282E-05 1608 0.170E-02 0.238E-01
DAV: 30 -0.242867512506E+04 -0.17850E-02 -0.44959E-04 2418 0.824E-02 0.132E-01
DAV: 31 -0.242867603901E+04 -0.91395E-03 -0.10825E-03 2220 0.626E-02 0.121E-01
DAV: 32 -0.242867592321E+04 0.11580E-03 -0.53597E-04 1968 0.275E-02 0.157E-01
DAV: 33 -0.242867587723E+04 0.45985E-04 -0.31787E-05 1860 0.763E-03 0.161E-01
DAV: 34 -0.242867585294E+04 0.24291E-04 -0.68751E-06 1077 0.362E-03 0.160E-01
DAV: 35 -0.242867588321E+04 -0.30273E-04 -0.10793E-06 1023 0.253E-03 0.161E-01
DAV: 36 -0.242867592963E+04 -0.46425E-04 0.27989E-06 1617 0.137E-02 0.170E-01
DAV: 37 -0.242867602472E+04 -0.95091E-04 0.35676E-06 1527 0.164E-02 0.157E-01
DAV: 38 -0.242867601432E+04 0.10408E-04 -0.72915E-06 1203 0.368E-03 0.162E-01
DAV: 39 -0.242867601443E+04 -0.11583E-06 -0.20272E-06 924 0.132E-03
36 F= -.24286760E+04 E0= -.24286910E+04 d E =-.233376E-02
trial-energy change: -0.002334 1 .order -0.001475 -0.001772 -0.001178
step: 0.3794(harm= 0.3794) dis= 0.00214 next Energy= -2428.676325 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867725317E+04 -0.12389E-02 -0.90573E-02 1704 0.366E-01 0.183E-01
DAV: 2 -0.242867673579E+04 0.51737E-03 -0.33261E-03 2121 0.818E-02 0.122E-01
DAV: 3 -0.242867583252E+04 0.90328E-03 -0.17223E-03 2094 0.686E-02 0.123E-01
DAV: 4 -0.242867588755E+04 -0.55033E-04 -0.56160E-04 1923 0.242E-02 0.114E-01
DAV: 5 -0.242867634411E+04 -0.45656E-03 -0.28138E-04 2391 0.386E-02 0.106E-01
DAV: 6 -0.242867719176E+04 -0.84765E-03 -0.17940E-03 2499 0.840E-02 0.133E-01
DAV: 7 -0.242867773171E+04 -0.53995E-03 -0.20704E-03 2049 0.576E-02 0.218E-01
DAV: 8 -0.242867792978E+04 -0.19807E-03 -0.24718E-04 2058 0.267E-02 0.237E-01
DAV: 9 -0.242867829889E+04 -0.36911E-03 -0.22052E-04 2463 0.422E-02 0.277E-01
DAV: 10 -0.242867940988E+04 -0.11110E-02 -0.84609E-04 2760 0.110E-01 0.383E-01
DAV: 11 -0.242868002692E+04 -0.61703E-03 -0.22251E-03 2013 0.530E-02 0.453E-01
DAV: 12 -0.242867877331E+04 0.12536E-02 -0.40226E-04 2508 0.883E-02 0.379E-01
DAV: 13 -0.242867795360E+04 0.81971E-03 -0.20514E-03 2328 0.826E-02 0.304E-01
DAV: 14 -0.242867759502E+04 0.35858E-03 -0.13141E-03 2112 0.553E-02 0.232E-01
DAV: 15 -0.242867699916E+04 0.59586E-03 -0.22921E-04 2697 0.568E-02 0.194E-01
DAV: 16 -0.242867696523E+04 0.33937E-04 -0.40578E-04 1941 0.198E-02 0.174E-01
DAV: 17 -0.242867668159E+04 0.28363E-03 -0.24495E-05 1851 0.219E-02 0.168E-01
DAV: 18 -0.242867671363E+04 -0.32036E-04 -0.87935E-05 1986 0.949E-03 0.151E-01
DAV: 19 -0.242867693758E+04 -0.22395E-03 -0.22945E-05 1716 0.225E-02 0.142E-01
DAV: 20 -0.242867726323E+04 -0.32565E-03 -0.13634E-04 2220 0.394E-02 0.145E-01
DAV: 21 -0.242867726728E+04 -0.40512E-05 -0.13544E-04 1896 0.999E-03 0.150E-01
DAV: 22 -0.242867726114E+04 0.61418E-05 -0.15940E-06 1140 0.196E-03
37 F= -.24286773E+04 E0= -.24286913E+04 d E =-.358047E-02
curvature: -0.22 expect dE=-0.116E-02 dE for cont linesearch -0.289E-04
ZBRENT: extrapolating
opt : 0.4265 next Energy= -2428.677295 (dE=-0.361E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867731572E+04 -0.48436E-04 -0.31364E-03 1752 0.685E-02 0.144E-01
DAV: 2 -0.242867698857E+04 0.32715E-03 -0.53768E-04 2733 0.446E-02 0.986E-02
DAV: 3 -0.242867641226E+04 0.57631E-03 -0.10315E-03 2400 0.600E-02 0.106E-01
DAV: 4 -0.242867624478E+04 0.16748E-03 -0.62751E-04 2004 0.275E-02 0.952E-02
DAV: 5 -0.242867625395E+04 -0.91672E-05 -0.28975E-05 1581 0.663E-03
38 F= -.24286763E+04 E0= -.24286946E+04 d E =-.257328E-02
curvature: -0.27 expect dE=-0.139E-02 dE for cont linesearch -0.617E-04
ZBRENT: increasing intervall
opt : 0.5206 next Energy= -2428.676485 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867684114E+04 -0.59636E-03 -0.12669E-02 1968 0.142E-01 0.114E-01
DAV: 2 -0.242867654216E+04 0.29898E-03 -0.13462E-03 1932 0.430E-02 0.613E-02
DAV: 3 -0.242867608035E+04 0.46181E-03 -0.16131E-04 2301 0.352E-02 0.832E-02
DAV: 4 -0.242867680326E+04 -0.72291E-03 -0.29092E-04 2535 0.633E-02 0.585E-02
DAV: 5 -0.242867701341E+04 -0.21015E-03 -0.10021E-03 2238 0.389E-02 0.443E-02
DAV: 6 -0.242867715741E+04 -0.14400E-03 -0.30659E-04 2211 0.315E-02 0.398E-02
DAV: 7 -0.242867726243E+04 -0.10501E-03 -0.82986E-05 2013 0.286E-02 0.331E-02
DAV: 8 -0.242867741848E+04 -0.15605E-03 -0.12401E-04 2580 0.470E-02 0.299E-02
DAV: 9 -0.242867759488E+04 -0.17640E-03 -0.40150E-04 2130 0.454E-02 0.395E-02
DAV: 10 -0.242867745970E+04 0.13517E-03 -0.26185E-04 2067 0.376E-02 0.485E-02
DAV: 11 -0.242867747248E+04 -0.12777E-04 -0.49986E-05 1779 0.555E-03 0.431E-02
DAV: 12 -0.242867746759E+04 0.48946E-05 -0.34387E-06 1203 0.272E-03
39 F= -.24286775E+04 E0= -.24286887E+04 d E =-.378692E-02
curvature: -0.99 expect dE=-0.119E-01 dE for cont linesearch -0.110E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4560 next Energy= -2428.676283 (dE=-0.260E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867769738E+04 -0.22490E-03 -0.60589E-03 1770 0.949E-02 0.799E-02
DAV: 2 -0.242867751981E+04 0.17757E-03 -0.82124E-04 2454 0.430E-02 0.463E-02
DAV: 3 -0.242867745219E+04 0.67623E-04 -0.75907E-04 2031 0.285E-02 0.402E-02
DAV: 4 -0.242867736433E+04 0.87855E-04 -0.17974E-04 2139 0.191E-02 0.261E-02
DAV: 5 -0.242867733285E+04 0.31477E-04 -0.66114E-05 1968 0.102E-02 0.263E-02
DAV: 6 -0.242867732224E+04 0.10610E-04 -0.52021E-06 1158 0.288E-03 0.261E-02
DAV: 7 -0.242867747425E+04 -0.15200E-03 -0.38578E-05 2022 0.251E-02 0.422E-02
DAV: 8 -0.242867786200E+04 -0.38775E-03 -0.43277E-04 2373 0.865E-02 0.751E-02
DAV: 9 -0.242867729387E+04 0.56813E-03 -0.37180E-04 2535 0.120E-01 0.567E-02
DAV: 10 -0.242867738943E+04 -0.95557E-04 -0.12656E-04 1761 0.178E-02 0.539E-02
DAV: 11 -0.242867728175E+04 0.10768E-03 -0.18395E-04 2022 0.167E-02 0.306E-02
DAV: 12 -0.242867754946E+04 -0.26770E-03 -0.84984E-05 2247 0.523E-02 0.474E-02
DAV: 13 -0.242867776450E+04 -0.21504E-03 -0.92373E-04 2319 0.535E-02 0.512E-02
DAV: 14 -0.242867780515E+04 -0.40658E-04 -0.38246E-04 1896 0.186E-02 0.600E-02
DAV: 15 -0.242867784586E+04 -0.40703E-04 -0.31702E-06 1473 0.761E-03 0.603E-02
DAV: 16 -0.242867788798E+04 -0.42120E-04 -0.13303E-05 1527 0.804E-03 0.629E-02
DAV: 17 -0.242867791215E+04 -0.24173E-04 -0.12540E-05 1392 0.570E-03 0.651E-02
DAV: 18 -0.242867794701E+04 -0.34860E-04 -0.18162E-06 1302 0.632E-03 0.655E-02
DAV: 19 -0.242867790852E+04 0.38489E-04 -0.33412E-06 1338 0.648E-03 0.664E-02
DAV: 20 -0.242867790882E+04 -0.29574E-06 -0.12537E-06 933 0.998E-04
40 F= -.24286779E+04 E0= -.24286885E+04 d E =-.422815E-02
curvature: -0.03 expect dE=-0.268E-03 dE for cont linesearch -0.139E-04
ZBRENT: interpolating
opt : 0.4382 next Energy= -2428.676265 (dE=-0.258E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867795347E+04 -0.44950E-04 -0.45016E-04 1725 0.258E-02 0.680E-02
DAV: 2 -0.242867773272E+04 0.22075E-03 -0.49756E-04 2571 0.400E-02 0.349E-02
DAV: 3 -0.242867764511E+04 0.87617E-04 -0.55282E-04 2022 0.300E-02 0.365E-02
DAV: 4 -0.242867757724E+04 0.67861E-04 -0.18292E-04 2157 0.179E-02 0.248E-02
DAV: 5 -0.242867753798E+04 0.39265E-04 -0.44351E-05 1878 0.999E-03 0.240E-02
DAV: 6 -0.242867749742E+04 0.40557E-04 -0.46306E-06 1392 0.819E-03 0.234E-02
DAV: 7 -0.242867773692E+04 -0.23950E-03 -0.78280E-05 2301 0.501E-02 0.294E-02
DAV: 8 -0.242867788865E+04 -0.15173E-03 -0.32886E-04 2076 0.318E-02 0.330E-02
DAV: 9 -0.242867779737E+04 0.91280E-04 -0.10571E-04 2049 0.281E-02 0.465E-02
DAV: 10 -0.242867722423E+04 0.57315E-03 -0.60666E-04 2787 0.105E-01 0.710E-02
DAV: 11 -0.242867785498E+04 -0.63076E-03 -0.35974E-04 2760 0.120E-01 0.435E-02
DAV: 12 -0.242867997381E+04 -0.21188E-02 -0.42006E-03 2940 0.232E-01 0.108E-01
DAV: 13 -0.242867880351E+04 0.11703E-02 -0.20870E-03 2103 0.107E-01 0.109E-01
DAV: 14 -0.242867882792E+04 -0.24412E-04 -0.54420E-04 2049 0.211E-02 0.978E-02
DAV: 15 -0.242867880090E+04 0.27017E-04 -0.14587E-05 1527 0.468E-03 0.936E-02
DAV: 16 -0.242867900429E+04 -0.20338E-03 -0.83617E-06 1527 0.180E-02 0.962E-02
DAV: 17 -0.242867897657E+04 0.27712E-04 -0.14519E-05 1428 0.371E-03 0.989E-02
DAV: 18 -0.242867890383E+04 0.72741E-04 -0.20638E-06 1284 0.763E-03 0.957E-02
DAV: 19 -0.242867982545E+04 -0.92161E-03 -0.25815E-04 2391 0.669E-02 0.113E-01
DAV: 20 -0.242868008442E+04 -0.25898E-03 -0.38989E-04 1995 0.195E-02 0.130E-01
DAV: 21 -0.242868006257E+04 0.21855E-04 -0.40534E-05 1743 0.627E-03 0.135E-01
DAV: 22 -0.242867989559E+04 0.16698E-03 -0.24510E-06 1392 0.105E-02 0.131E-01
DAV: 23 -0.242867992956E+04 -0.33968E-04 -0.43354E-06 1023 0.285E-03 0.131E-01
DAV: 24 -0.242867992700E+04 0.25608E-05 -0.99151E-07 951 0.905E-04
41 F= -.24286799E+04 E0= -.24286887E+04 d E =-.624633E-02
curvature: -0.02 expect dE=-0.312E-03 dE for cont linesearch -0.291E-04
ZBRENT: interpolating
opt : 0.4299 next Energy= -2428.676257 (dE=-0.258E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867996514E+04 -0.35585E-04 -0.97760E-05 1635 0.120E-02 0.131E-01
DAV: 2 -0.242867893031E+04 0.10348E-02 -0.21330E-03 2697 0.792E-02 0.832E-02
DAV: 3 -0.242867860238E+04 0.32793E-03 -0.26091E-03 2031 0.519E-02 0.728E-02
DAV: 4 -0.242867824523E+04 0.35715E-03 -0.51456E-04 2067 0.448E-02 0.380E-02
DAV: 5 -0.242867781540E+04 0.42983E-03 -0.31547E-04 2355 0.652E-02 0.257E-02
DAV: 6 -0.242867739835E+04 0.41705E-03 -0.62312E-04 2256 0.791E-02 0.321E-02
DAV: 7 -0.242867759571E+04 -0.19736E-03 -0.76622E-04 1968 0.323E-02 0.432E-02
DAV: 8 -0.242867756036E+04 0.35345E-04 -0.20229E-05 1509 0.117E-02 0.458E-02
DAV: 9 -0.242867789992E+04 -0.33956E-03 -0.48398E-04 2832 0.877E-02 0.350E-02
DAV: 10 -0.242867913625E+04 -0.12363E-02 -0.37893E-03 2526 0.142E-01 0.141E-01
DAV: 11 -0.242867934034E+04 -0.20409E-03 -0.25262E-03 1914 0.465E-02 0.195E-01
DAV: 12 -0.242867977126E+04 -0.43091E-03 -0.42347E-05 2022 0.336E-02 0.199E-01
DAV: 13 -0.242867857639E+04 0.11949E-02 -0.27061E-04 2571 0.879E-02 0.157E-01
DAV: 14 -0.242867782793E+04 0.74845E-03 -0.17879E-03 2427 0.893E-02 0.100E-01
DAV: 15 -0.242867708303E+04 0.74491E-03 -0.15176E-03 2535 0.127E-01 0.761E-02
DAV: 16 -0.242867721884E+04 -0.13581E-03 -0.25390E-03 1986 0.522E-02 0.453E-02
DAV: 17 -0.242867722728E+04 -0.84394E-05 -0.49902E-05 1923 0.689E-03
42 F= -.24286772E+04 E0= -.24286912E+04 d E =-.354661E-02
curvature: -0.00 expect dE=-0.156E-04 dE for cont linesearch -0.461E-08
trial: gam= 0.46654 g(F)= 0.637E-02 g(S)= 0.000E+00 ort =-0.176E-03 (trialstep = 0.188E+00)
search vector abs. value= 0.978E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867821403E+04 -0.99520E-03 -0.38655E-02 1734 0.237E-01 0.807E-02
DAV: 2 -0.242867810601E+04 0.10802E-03 -0.10245E-03 2085 0.415E-02 0.517E-02
DAV: 3 -0.242867787961E+04 0.22640E-03 -0.19839E-04 2094 0.290E-02 0.546E-02
DAV: 4 -0.242867816778E+04 -0.28817E-03 -0.11447E-04 2202 0.336E-02 0.451E-02
DAV: 5 -0.242867842118E+04 -0.25341E-03 -0.54783E-04 2373 0.473E-02 0.437E-02
DAV: 6 -0.242867860819E+04 -0.18701E-03 -0.54130E-04 2202 0.396E-02 0.439E-02
DAV: 7 -0.242867883766E+04 -0.22947E-03 -0.14666E-04 2382 0.469E-02 0.473E-02
DAV: 8 -0.242867970881E+04 -0.87115E-03 -0.94672E-04 2805 0.127E-01 0.825E-02
DAV: 9 -0.242867874241E+04 0.96640E-03 -0.97724E-04 2490 0.134E-01 0.704E-02
DAV: 10 -0.242867834285E+04 0.39956E-03 -0.14543E-03 2508 0.778E-02 0.543E-02
DAV: 11 -0.242867781415E+04 0.52870E-03 -0.10126E-03 2409 0.806E-02 0.717E-02
DAV: 12 -0.242867542092E+04 0.23932E-02 -0.92018E-04 2427 0.134E-01 0.199E-01
DAV: 13 -0.242867672456E+04 -0.13036E-02 -0.17398E-03 1986 0.585E-02 0.122E-01
DAV: 14 -0.242867740466E+04 -0.68009E-03 -0.26027E-04 2373 0.442E-02 0.833E-02
DAV: 15 -0.242867789214E+04 -0.48748E-03 -0.40978E-04 2346 0.509E-02 0.548E-02
DAV: 16 -0.242867812532E+04 -0.23318E-03 -0.52054E-04 2031 0.348E-02 0.510E-02
DAV: 17 -0.242867817117E+04 -0.45854E-04 -0.11319E-04 1977 0.119E-02 0.590E-02
DAV: 18 -0.242867813693E+04 0.34248E-04 -0.20320E-06 1194 0.517E-03 0.624E-02
DAV: 19 -0.242867817606E+04 -0.39139E-04 -0.47599E-07 1212 0.550E-03 0.594E-02
DAV: 20 -0.242867814326E+04 0.32802E-04 -0.35408E-08 1167 0.455E-03 0.622E-02
DAV: 21 -0.242867812251E+04 0.20749E-04 -0.77671E-07 1221 0.398E-03 0.617E-02
DAV: 22 -0.242867810923E+04 0.13282E-04 -0.11400E-06 1113 0.284E-03 0.640E-02
DAV: 23 -0.242867811094E+04 -0.17087E-05 -0.10575E-06 879 0.999E-04
43 F= -.24286781E+04 E0= -.24286927E+04 d E =-.883662E-03
trial-energy change: -0.000884 1 .order -0.000981 -0.001179 -0.000782
step: 0.5572(harm= 0.5572) dis= 0.00231 next Energy= -2428.678978 (dE=-0.175E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867862994E+04 -0.52071E-03 -0.14996E-01 1704 0.467E-01 0.144E-01
DAV: 2 -0.242867851370E+04 0.11624E-03 -0.39373E-03 2067 0.804E-02 0.936E-02
DAV: 3 -0.242867793501E+04 0.57870E-03 -0.85836E-04 2031 0.500E-02 0.982E-02
DAV: 4 -0.242867837959E+04 -0.44458E-03 -0.35506E-04 2067 0.308E-02 0.814E-02
DAV: 5 -0.242867893303E+04 -0.55344E-03 -0.11588E-03 2544 0.674E-02 0.671E-02
DAV: 6 -0.242867918359E+04 -0.25057E-03 -0.12478E-03 2040 0.455E-02 0.593E-02
DAV: 7 -0.242867947488E+04 -0.29129E-03 -0.27624E-04 2652 0.561E-02 0.581E-02
DAV: 8 -0.242867982089E+04 -0.34601E-03 -0.56981E-04 2202 0.692E-02 0.651E-02
DAV: 9 -0.242868002392E+04 -0.20303E-03 -0.93085E-04 2040 0.352E-02 0.995E-02
DAV: 10 -0.242868000660E+04 0.17324E-04 -0.42298E-05 1779 0.694E-03 0.104E-01
DAV: 11 -0.242867998522E+04 0.21379E-04 -0.24953E-06 1158 0.386E-03 0.104E-01
DAV: 12 -0.242867934466E+04 0.64055E-03 -0.37734E-04 2652 0.986E-02 0.107E-01
DAV: 13 -0.242867910076E+04 0.24390E-03 -0.11056E-03 2031 0.517E-02 0.107E-01
DAV: 14 -0.242867907873E+04 0.22032E-04 -0.40479E-04 2013 0.219E-02 0.885E-02
DAV: 15 -0.242867913301E+04 -0.54275E-04 -0.79089E-06 1509 0.852E-03 0.824E-02
DAV: 16 -0.242867938685E+04 -0.25384E-03 -0.89466E-05 2265 0.476E-02 0.622E-02
DAV: 17 -0.242867968558E+04 -0.29873E-03 -0.39928E-04 2292 0.668E-02 0.489E-02
DAV: 18 -0.242867990178E+04 -0.21620E-03 -0.68130E-04 2049 0.379E-02 0.617E-02
DAV: 19 -0.242867997317E+04 -0.71390E-04 -0.15479E-04 2022 0.158E-02 0.711E-02
DAV: 20 -0.242867996248E+04 0.10687E-04 -0.71320E-06 1221 0.319E-03 0.722E-02
DAV: 21 -0.242867977075E+04 0.19173E-03 -0.24604E-05 1842 0.303E-02 0.748E-02
DAV: 22 -0.242867868569E+04 0.10851E-02 -0.10126E-03 2526 0.151E-01 0.134E-01
DAV: 23 -0.242867782984E+04 0.85585E-03 -0.25718E-03 2076 0.852E-02 0.182E-01
DAV: 24 -0.242867787694E+04 -0.47093E-04 -0.10616E-03 1914 0.320E-02 0.154E-01
DAV: 25 -0.242867776041E+04 0.11653E-03 -0.13332E-05 1545 0.735E-03 0.163E-01
DAV: 26 -0.242867794438E+04 -0.18397E-03 -0.79724E-06 1491 0.108E-02 0.147E-01
DAV: 27 -0.242867830077E+04 -0.35638E-03 -0.36376E-05 1824 0.236E-02 0.123E-01
DAV: 28 -0.242867841825E+04 -0.11749E-03 -0.84488E-05 1977 0.111E-02 0.124E-01
DAV: 29 -0.242867796644E+04 0.45181E-03 -0.56702E-05 2112 0.304E-02 0.162E-01
DAV: 30 -0.242867751024E+04 0.45620E-03 -0.13079E-04 2157 0.248E-02 0.186E-01
DAV: 31 -0.242867750698E+04 0.32563E-05 -0.77294E-05 1869 0.811E-03
44 F= -.24286775E+04 E0= -.24286979E+04 d E =-.279706E-03
curvature: -0.43 expect dE=-0.288E-02 dE for cont linesearch -0.170E-05
trial: gam= 1.23730 g(F)= 0.664E-02 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.121E+00)
search vector abs. value= 0.211E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867808273E+04 -0.57249E-03 -0.29535E-02 1716 0.209E-01 0.171E-01
DAV: 2 -0.242867551451E+04 0.25682E-02 -0.36727E-03 2778 0.106E-01 0.226E-01
DAV: 3 -0.242867747523E+04 -0.19607E-02 -0.14524E-03 2148 0.587E-02 0.186E-01
DAV: 4 -0.242867900780E+04 -0.15326E-02 -0.69491E-03 2805 0.120E-01 0.106E-01
DAV: 5 -0.242867950872E+04 -0.50092E-03 -0.20893E-03 2031 0.645E-02 0.104E-01
DAV: 6 -0.242867960756E+04 -0.98837E-04 -0.42199E-04 2004 0.231E-02 0.115E-01
DAV: 7 -0.242867959677E+04 0.10790E-04 -0.16679E-05 1536 0.585E-03 0.123E-01
DAV: 8 -0.242867970815E+04 -0.11138E-03 -0.23917E-04 2166 0.468E-02 0.714E-02
DAV: 9 -0.242867985983E+04 -0.15168E-03 -0.51851E-04 2229 0.525E-02 0.673E-02
DAV: 10 -0.242868000730E+04 -0.14747E-03 -0.36218E-04 2121 0.394E-02 0.742E-02
DAV: 11 -0.242868002684E+04 -0.19545E-04 -0.21571E-04 1914 0.147E-02 0.683E-02
DAV: 12 -0.242868011344E+04 -0.86597E-04 -0.75797E-06 1635 0.222E-02 0.652E-02
DAV: 13 -0.242868063311E+04 -0.51968E-03 -0.55633E-04 2796 0.912E-02 0.763E-02
DAV: 14 -0.242868056319E+04 0.69925E-04 -0.68150E-04 1986 0.266E-02 0.922E-02
DAV: 15 -0.242868040865E+04 0.15454E-03 -0.59388E-05 2022 0.213E-02 0.794E-02
DAV: 16 -0.242868010488E+04 0.30377E-03 -0.42515E-04 2688 0.560E-02 0.614E-02
DAV: 17 -0.242867995858E+04 0.14630E-03 -0.15204E-03 2607 0.867E-02 0.939E-02
DAV: 18 -0.242867985062E+04 0.10796E-03 -0.86996E-04 2184 0.664E-02 0.112E-01
DAV: 19 -0.242867931630E+04 0.53431E-03 -0.46914E-04 2868 0.962E-02 0.128E-01
DAV: 20 -0.242867948104E+04 -0.16474E-03 -0.88394E-04 1932 0.281E-02 0.149E-01
DAV: 21 -0.242867946363E+04 0.17410E-04 -0.24593E-05 1743 0.557E-03 0.147E-01
DAV: 22 -0.242867951383E+04 -0.50194E-04 -0.22638E-06 1302 0.659E-03 0.147E-01
DAV: 23 -0.242867968803E+04 -0.17421E-03 -0.14343E-04 2409 0.513E-02 0.135E-01
DAV: 24 -0.242867965241E+04 0.35621E-04 -0.36661E-04 1905 0.167E-02 0.105E-01
DAV: 25 -0.242867941315E+04 0.23927E-03 -0.10313E-04 2076 0.234E-02 0.802E-02
DAV: 26 -0.242867938152E+04 0.31627E-04 -0.38723E-04 1950 0.279E-02 0.647E-02
DAV: 27 -0.242867950264E+04 -0.12112E-03 -0.64639E-05 1995 0.263E-02 0.628E-02
DAV: 28 -0.242867956542E+04 -0.62782E-04 -0.13756E-04 2049 0.168E-02 0.703E-02
DAV: 29 -0.242867959428E+04 -0.28863E-04 -0.10163E-05 1473 0.726E-03 0.720E-02
DAV: 30 -0.242867962876E+04 -0.34477E-04 -0.93096E-06 1455 0.962E-03 0.746E-02
DAV: 31 -0.242867971010E+04 -0.81345E-04 -0.31117E-05 1914 0.235E-02 0.819E-02
DAV: 32 -0.242867983241E+04 -0.12231E-03 -0.10833E-04 2229 0.353E-02 0.892E-02
DAV: 33 -0.242867988854E+04 -0.56128E-04 -0.20912E-04 2013 0.166E-02 0.991E-02
DAV: 34 -0.242867996646E+04 -0.77919E-04 -0.89276E-06 1581 0.187E-02 0.104E-01
DAV: 35 -0.242867998109E+04 -0.14633E-04 -0.42242E-05 1833 0.579E-03 0.107E-01
DAV: 36 -0.242867994573E+04 0.35365E-04 -0.30254E-06 1401 0.792E-03 0.108E-01
DAV: 37 -0.242867994910E+04 -0.33737E-05 -0.36024E-06 960 0.171E-03
45 F= -.24286799E+04 E0= -.24286908E+04 d E =-.244212E-02
trial-energy change: -0.002442 1 .order -0.000448 -0.000775 -0.000122
step: 0.1222(harm= 0.1436) dis= 0.00075 next Energy= -2428.679950 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867994790E+04 -0.21697E-05 -0.31184E-06 924 0.218E-03 0.107E-01
DAV: 2 -0.242867983076E+04 0.11714E-03 -0.25962E-04 2310 0.276E-02 0.645E-02
DAV: 3 -0.242867976351E+04 0.67245E-04 -0.69326E-04 2175 0.313E-02 0.570E-02
DAV: 4 -0.242867967028E+04 0.93233E-04 -0.42041E-04 2166 0.246E-02 0.217E-02
DAV: 5 -0.242867962996E+04 0.40325E-04 -0.87425E-05 1968 0.136E-02 0.195E-02
DAV: 6 -0.242867958331E+04 0.46645E-04 -0.88313E-06 1446 0.116E-02 0.193E-02
DAV: 7 -0.242867965990E+04 -0.76585E-04 -0.17800E-05 1752 0.200E-02 0.183E-02
DAV: 8 -0.242867977282E+04 -0.11292E-03 -0.19192E-04 2256 0.365E-02 0.184E-02
DAV: 9 -0.242868023058E+04 -0.45776E-03 -0.69395E-04 2616 0.110E-01 0.410E-02
DAV: 10 -0.242867988567E+04 0.34491E-03 -0.66109E-04 2211 0.797E-02 0.511E-02
DAV: 11 -0.242867996699E+04 -0.81324E-04 -0.12945E-04 1887 0.188E-02 0.329E-02
DAV: 12 -0.242867992480E+04 0.42189E-04 -0.32207E-05 1797 0.113E-02 0.287E-02
DAV: 13 -0.242867971044E+04 0.21436E-03 -0.25403E-04 2697 0.573E-02 0.258E-02
DAV: 14 -0.242867955636E+04 0.15408E-03 -0.65300E-04 2391 0.545E-02 0.381E-02
DAV: 15 -0.242867948558E+04 0.70787E-04 -0.43902E-04 2049 0.321E-02 0.554E-02
DAV: 16 -0.242867957944E+04 -0.93859E-04 -0.77507E-05 2067 0.245E-02 0.585E-02
DAV: 17 -0.242867954433E+04 0.35108E-04 -0.11578E-05 1563 0.120E-02 0.580E-02
DAV: 18 -0.242867972679E+04 -0.18246E-03 -0.31584E-04 2733 0.798E-02 0.372E-02
DAV: 19 -0.242868001040E+04 -0.28361E-03 -0.12258E-03 2364 0.776E-02 0.346E-02
DAV: 20 -0.242868052648E+04 -0.51609E-03 -0.11890E-03 2445 0.838E-02 0.652E-02
DAV: 21 -0.242868065215E+04 -0.12566E-03 -0.94690E-04 1914 0.308E-02 0.870E-02
DAV: 22 -0.242868073986E+04 -0.87714E-04 -0.85912E-06 1509 0.993E-03 0.879E-02
DAV: 23 -0.242868083784E+04 -0.97978E-04 -0.23623E-05 1716 0.110E-02 0.927E-02
DAV: 24 -0.242868073165E+04 0.10618E-03 -0.12340E-05 1545 0.107E-02 0.919E-02
DAV: 25 -0.242868057825E+04 0.15341E-03 -0.38896E-05 1878 0.167E-02 0.815E-02
DAV: 26 -0.242868050662E+04 0.71621E-04 -0.65577E-05 1977 0.116E-02 0.708E-02
DAV: 27 -0.242868038240E+04 0.12423E-03 -0.51854E-06 1509 0.164E-02 0.652E-02
DAV: 28 -0.242868017120E+04 0.21120E-03 -0.11205E-04 2184 0.321E-02 0.539E-02
DAV: 29 -0.242868005176E+04 0.11944E-03 -0.18739E-04 2103 0.264E-02 0.433E-02
DAV: 30 -0.242868001430E+04 0.37458E-04 -0.11578E-04 2004 0.148E-02 0.341E-02
DAV: 31 -0.242867998676E+04 0.27539E-04 -0.40694E-06 1329 0.628E-03 0.337E-02
DAV: 32 -0.242867998486E+04 0.19015E-05 -0.47357E-06 1032 0.213E-03
46 F= -.24286800E+04 E0= -.24286906E+04 d E =-.247788E-02
curvature: -0.02 expect dE=-0.123E-03 dE for cont linesearch -0.809E-06
trial: gam= 0.58325 g(F)= 0.519E-02 g(S)= 0.000E+00 ort = 0.849E-03 (trialstep = 0.121E+00)
search vector abs. value= 0.134E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868056111E+04 -0.57435E-03 -0.20182E-02 1704 0.172E-01 0.532E-02
DAV: 2 -0.242868049102E+04 0.70091E-04 -0.66609E-04 2130 0.360E-02 0.365E-02
DAV: 3 -0.242868043188E+04 0.59146E-04 -0.29800E-04 2013 0.206E-02 0.287E-02
DAV: 4 -0.242868036460E+04 0.67280E-04 -0.63585E-05 1869 0.171E-02 0.210E-02
DAV: 5 -0.242868024227E+04 0.12232E-03 -0.50310E-05 1995 0.280E-02 0.205E-02
DAV: 6 -0.242868022432E+04 0.17955E-04 -0.12981E-04 1977 0.124E-02 0.207E-02
DAV: 7 -0.242868022086E+04 0.34608E-05 -0.69849E-06 1131 0.286E-03
47 F= -.24286802E+04 E0= -.24286928E+04 d E =-.236000E-03
trial-energy change: -0.000236 1 .order -0.000582 -0.000689 -0.000475
step: 0.3904(harm= 0.3904) dis= 0.00130 next Energy= -2428.681094 (dE=-0.111E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868071633E+04 -0.49201E-03 -0.99375E-02 1704 0.383E-01 0.971E-02
DAV: 2 -0.242868080437E+04 -0.88046E-04 -0.25447E-03 2058 0.590E-02 0.502E-02
DAV: 3 -0.242868066986E+04 0.13452E-03 -0.19435E-04 2166 0.256E-02 0.410E-02
DAV: 4 -0.242868055239E+04 0.11746E-03 -0.19633E-04 2139 0.231E-02 0.353E-02
DAV: 5 -0.242868044095E+04 0.11144E-03 -0.63262E-05 1959 0.178E-02 0.370E-02
DAV: 6 -0.242868074334E+04 -0.30239E-03 -0.13381E-04 2418 0.469E-02 0.341E-02
DAV: 7 -0.242868090037E+04 -0.15703E-03 -0.39871E-04 2247 0.362E-02 0.302E-02
DAV: 8 -0.242868118580E+04 -0.28543E-03 -0.20497E-04 2400 0.658E-02 0.309E-02
DAV: 9 -0.242868204108E+04 -0.85528E-03 -0.11492E-03 2409 0.127E-01 0.636E-02
DAV: 10 -0.242868096904E+04 0.10720E-02 -0.17093E-03 2355 0.155E-01 0.594E-02
DAV: 11 -0.242868095004E+04 0.18998E-04 -0.10010E-03 1959 0.276E-02 0.376E-02
DAV: 12 -0.242868085825E+04 0.91790E-04 -0.59819E-05 2157 0.220E-02 0.365E-02
DAV: 13 -0.242868042039E+04 0.43787E-03 -0.19896E-04 2562 0.698E-02 0.564E-02
DAV: 14 -0.242868000717E+04 0.41321E-03 -0.79925E-04 2211 0.543E-02 0.733E-02
DAV: 15 -0.242868025159E+04 -0.24442E-03 -0.35883E-04 1995 0.264E-02 0.608E-02
DAV: 16 -0.242868039534E+04 -0.14374E-03 -0.58813E-05 1968 0.189E-02 0.527E-02
DAV: 17 -0.242868050615E+04 -0.11081E-03 -0.61416E-05 2094 0.178E-02 0.468E-02
DAV: 18 -0.242868078149E+04 -0.27533E-03 -0.89441E-05 2364 0.541E-02 0.309E-02
DAV: 19 -0.242868106933E+04 -0.28784E-03 -0.65709E-04 2472 0.659E-02 0.320E-02
DAV: 20 -0.242868129800E+04 -0.22867E-03 -0.81657E-04 2040 0.414E-02 0.534E-02
DAV: 21 -0.242868133523E+04 -0.37229E-04 -0.11199E-04 2004 0.114E-02 0.593E-02
DAV: 22 -0.242868133730E+04 -0.20719E-05 -0.36969E-06 1050 0.197E-03
48 F= -.24286813E+04 E0= -.24286919E+04 d E =-.135244E-02
curvature: -0.46 expect dE=-0.123E-02 dE for cont linesearch -0.252E-04
ZBRENT: extrapolating
opt : 0.4658 next Energy= -2428.681370 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868132370E+04 0.11530E-04 -0.77951E-03 1734 0.107E-01 0.674E-02
DAV: 2 -0.242868113249E+04 0.19121E-03 -0.62090E-04 2481 0.428E-02 0.437E-02
DAV: 3 -0.242868104380E+04 0.88695E-04 -0.56992E-04 2040 0.288E-02 0.383E-02
DAV: 4 -0.242868094214E+04 0.10166E-03 -0.12965E-04 2040 0.201E-02 0.265E-02
DAV: 5 -0.242868081201E+04 0.13013E-03 -0.56236E-05 2040 0.236E-02 0.269E-02
DAV: 6 -0.242868103996E+04 -0.22795E-03 -0.84779E-05 2319 0.412E-02 0.268E-02
DAV: 7 -0.242868155088E+04 -0.51092E-03 -0.83569E-04 2634 0.961E-02 0.404E-02
DAV: 8 -0.242868076963E+04 0.78125E-03 -0.71721E-04 2760 0.135E-01 0.372E-02
DAV: 9 -0.242868019652E+04 0.57311E-03 -0.16934E-03 2481 0.880E-02 0.603E-02
DAV: 10 -0.242868182437E+04 -0.16279E-02 -0.28192E-03 2895 0.284E-01 0.559E-02
DAV: 11 -0.242868285101E+04 -0.10266E-02 -0.54649E-03 1995 0.714E-02 0.104E-01
DAV: 12 -0.242868463061E+04 -0.17796E-02 -0.76423E-04 2751 0.110E-01 0.150E-01
DAV: 13 -0.242868341304E+04 0.12176E-02 -0.80425E-04 2139 0.708E-02 0.153E-01
DAV: 14 -0.242868367256E+04 -0.25952E-03 -0.12800E-04 1905 0.179E-02 0.152E-01
DAV: 15 -0.242868357440E+04 0.98161E-04 -0.36727E-05 1770 0.754E-03 0.155E-01
DAV: 16 -0.242868360302E+04 -0.28617E-04 -0.37552E-06 1023 0.253E-03 0.155E-01
DAV: 17 -0.242868356504E+04 0.37985E-04 -0.22233E-06 987 0.265E-03 0.156E-01
DAV: 18 -0.242868334958E+04 0.21545E-03 -0.17685E-05 1590 0.137E-02 0.157E-01
DAV: 19 -0.242868287505E+04 0.47453E-03 -0.12311E-04 2211 0.333E-02 0.155E-01
DAV: 20 -0.242868272250E+04 0.15256E-03 -0.20301E-04 1986 0.169E-02 0.140E-01
DAV: 21 -0.242868318838E+04 -0.46588E-03 -0.11906E-04 2130 0.344E-02 0.135E-01
DAV: 22 -0.242868281639E+04 0.37198E-03 -0.23935E-05 1797 0.266E-02 0.135E-01
DAV: 23 -0.242868275622E+04 0.60172E-04 -0.13058E-04 1986 0.126E-02 0.135E-01
DAV: 24 -0.242868276199E+04 -0.57647E-05 -0.14825E-05 1212 0.401E-03
49 F= -.24286828E+04 E0= -.24286918E+04 d E =-.277713E-02
curvature: -0.59 expect dE=-0.260E-02 dE for cont linesearch -0.365E-05
trial: gam= 0.51077 g(F)= 0.442E-02 g(S)= 0.000E+00 ort = 0.288E-03 (trialstep = 0.190E+00)
search vector abs. value= 0.820E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868353476E+04 -0.77854E-03 -0.24566E-02 1704 0.189E-01 0.149E-01
DAV: 2 -0.242868262353E+04 0.91123E-03 -0.18021E-03 2724 0.822E-02 0.875E-02
DAV: 3 -0.242868223611E+04 0.38741E-03 -0.26750E-03 2202 0.659E-02 0.837E-02
DAV: 4 -0.242868190094E+04 0.33518E-03 -0.93367E-04 2175 0.452E-02 0.465E-02
DAV: 5 -0.242868161511E+04 0.28583E-03 -0.21508E-04 1995 0.360E-02 0.348E-02
DAV: 6 -0.242868085098E+04 0.76413E-03 -0.33200E-04 2562 0.871E-02 0.506E-02
DAV: 7 -0.242868143490E+04 -0.58392E-03 -0.21052E-04 2337 0.655E-02 0.361E-02
DAV: 8 -0.242868150629E+04 -0.71399E-04 -0.30564E-04 2004 0.176E-02 0.487E-02
DAV: 9 -0.242868238788E+04 -0.88159E-03 -0.47153E-04 2724 0.109E-01 0.531E-02
DAV: 10 -0.242868485012E+04 -0.24622E-02 -0.36016E-03 2382 0.176E-01 0.137E-01
DAV: 11 -0.242868320880E+04 0.16413E-02 -0.22493E-03 2067 0.114E-01 0.137E-01
DAV: 12 -0.242868316749E+04 0.41313E-04 -0.55146E-04 2022 0.190E-02 0.116E-01
DAV: 13 -0.242868294014E+04 0.22735E-03 -0.22938E-05 1779 0.173E-02 0.110E-01
DAV: 14 -0.242868230570E+04 0.63444E-03 -0.30337E-04 2562 0.563E-02 0.847E-02
DAV: 15 -0.242868117814E+04 0.11276E-02 -0.13237E-03 2598 0.130E-01 0.598E-02
DAV: 16 -0.242868111584E+04 0.62306E-04 -0.28539E-03 2022 0.621E-02 0.644E-02
DAV: 17 -0.242868114804E+04 -0.32202E-04 -0.23670E-04 1923 0.150E-02 0.717E-02
DAV: 18 -0.242868121007E+04 -0.62027E-04 -0.17730E-06 1365 0.751E-03 0.728E-02
DAV: 19 -0.242868175655E+04 -0.54649E-03 -0.23001E-04 2490 0.767E-02 0.818E-02
DAV: 20 -0.242868194089E+04 -0.18434E-03 -0.54226E-04 1986 0.243E-02 0.821E-02
DAV: 21 -0.242868217906E+04 -0.23817E-03 -0.51304E-05 2049 0.334E-02 0.808E-02
DAV: 22 -0.242868220752E+04 -0.28458E-04 -0.15589E-04 1959 0.108E-02 0.743E-02
DAV: 23 -0.242868219748E+04 0.10046E-04 -0.17837E-06 1086 0.184E-03 0.737E-02
DAV: 24 -0.242868213796E+04 0.59516E-04 -0.19434E-06 1374 0.831E-03 0.740E-02
DAV: 25 -0.242868191146E+04 0.22650E-03 -0.78007E-05 2112 0.317E-02 0.744E-02
DAV: 26 -0.242868182955E+04 0.81906E-04 -0.23189E-04 2013 0.220E-02 0.840E-02
DAV: 27 -0.242868185880E+04 -0.29243E-04 -0.46194E-05 1905 0.833E-03 0.875E-02
DAV: 28 -0.242868188729E+04 -0.28490E-04 -0.81351E-06 1437 0.645E-03 0.854E-02
DAV: 29 -0.242868189626E+04 -0.89726E-05 -0.29815E-06 951 0.368E-03
50 F= -.24286819E+04 E0= -.24286930E+04 d E =0.865729E-03
trial-energy change: 0.000866 1 .order -0.000596 -0.000869 -0.000324
step: 0.3030(harm= 0.3030) dis= 0.00092 next Energy= -2428.683454 (dE=-0.692E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868204578E+04 -0.15849E-03 -0.87378E-03 1704 0.114E-01 0.794E-02
DAV: 2 -0.242868172534E+04 0.32044E-03 -0.75050E-04 2184 0.380E-02 0.481E-02
DAV: 3 -0.242868145889E+04 0.26645E-03 -0.34890E-04 2238 0.336E-02 0.491E-02
DAV: 4 -0.242868129853E+04 0.16036E-03 -0.25417E-04 2049 0.249E-02 0.444E-02
DAV: 5 -0.242868121586E+04 0.82675E-04 -0.78219E-05 1923 0.134E-02 0.454E-02
DAV: 6 -0.242868139603E+04 -0.18017E-03 -0.21967E-05 1770 0.183E-02 0.474E-02
DAV: 7 -0.242868290597E+04 -0.15099E-02 -0.13355E-03 2715 0.170E-01 0.789E-02
DAV: 8 -0.242868069115E+04 0.22148E-02 -0.15205E-03 2697 0.226E-01 0.712E-02
DAV: 9 -0.242868061509E+04 0.76060E-04 -0.13704E-03 1959 0.269E-02 0.685E-02
DAV: 10 -0.242868190621E+04 -0.12911E-02 -0.72980E-04 2553 0.154E-01 0.569E-02
DAV: 11 -0.242868517243E+04 -0.32662E-02 -0.65351E-03 2544 0.265E-01 0.127E-01
DAV: 12 -0.242868527824E+04 -0.10582E-03 -0.67835E-03 1914 0.739E-02 0.166E-01
DAV: 13 -0.242868729710E+04 -0.20189E-02 -0.52068E-04 2292 0.821E-02 0.184E-01
DAV: 14 -0.242868819924E+04 -0.90214E-03 -0.80167E-04 2022 0.368E-02 0.205E-01
DAV: 15 -0.242868884826E+04 -0.64901E-03 -0.22988E-04 2301 0.270E-02 0.221E-01
DAV: 16 -0.242868772358E+04 0.11247E-02 -0.14298E-04 2310 0.372E-02 0.210E-01
DAV: 17 -0.242868677747E+04 0.94611E-03 -0.24554E-04 2328 0.429E-02 0.194E-01
DAV: 18 -0.242868580192E+04 0.97555E-03 -0.14482E-04 1986 0.473E-02 0.204E-01
DAV: 19 -0.242868406329E+04 0.17386E-02 -0.63475E-04 2247 0.889E-02 0.203E-01
DAV: 20 -0.242868493572E+04 -0.87243E-03 -0.51167E-04 2004 0.457E-02 0.190E-01
DAV: 21 -0.242868462192E+04 0.31380E-03 -0.76245E-05 1887 0.194E-02 0.198E-01
DAV: 22 -0.242868477555E+04 -0.15363E-03 -0.31937E-05 1761 0.101E-02 0.191E-01
DAV: 23 -0.242868472542E+04 0.50125E-04 -0.15822E-05 1428 0.566E-03 0.199E-01
DAV: 24 -0.242868473747E+04 -0.12048E-04 -0.41897E-06 1005 0.208E-03 0.200E-01
DAV: 25 -0.242868469753E+04 0.39936E-04 -0.93762E-06 1419 0.451E-03 0.206E-01
DAV: 26 -0.242868481678E+04 -0.11925E-03 -0.46379E-05 1626 0.760E-03 0.221E-01
DAV: 27 -0.242868474786E+04 0.68925E-04 -0.24737E-06 1194 0.401E-03 0.221E-01
DAV: 28 -0.242868437611E+04 0.37175E-03 -0.78131E-05 2076 0.277E-02 0.236E-01
DAV: 29 -0.242868417156E+04 0.20455E-03 -0.23195E-04 2067 0.305E-02 0.267E-01
DAV: 30 -0.242868390894E+04 0.26261E-03 -0.14261E-04 2157 0.215E-02 0.263E-01
DAV: 31 -0.242868385569E+04 0.53250E-04 -0.88066E-05 1806 0.965E-03 0.249E-01
DAV: 32 -0.242868335729E+04 0.49840E-03 -0.47911E-05 2130 0.339E-02 0.242E-01
DAV: 33 -0.242868301733E+04 0.33996E-03 -0.19413E-04 2229 0.287E-02 0.234E-01
DAV: 34 -0.242868279101E+04 0.22632E-03 -0.15363E-04 2247 0.239E-02 0.222E-01
DAV: 35 -0.242868279192E+04 -0.90124E-06 -0.57834E-05 1887 0.795E-03
51 F= -.24286828E+04 E0= -.24286933E+04 d E =-.299290E-04
curvature: -0.27 expect dE=-0.723E-03 dE for cont linesearch -0.207E-04
ZBRENT: increasing intervall
opt : 0.5286 next Energy= -2428.682765 (dE=-0.272E-05)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868262546E+04 0.16556E-03 -0.34466E-02 1734 0.224E-01 0.239E-01
DAV: 2 -0.242868121545E+04 0.14100E-02 -0.60954E-03 2292 0.119E-01 0.128E-01
DAV: 3 -0.242868076541E+04 0.45004E-03 -0.52339E-03 2013 0.780E-02 0.125E-01
DAV: 4 -0.242868012926E+04 0.63616E-03 -0.16675E-03 2274 0.482E-02 0.852E-02
DAV: 5 -0.242868015107E+04 -0.21815E-04 -0.35168E-04 1941 0.171E-02 0.837E-02
DAV: 6 -0.242868095487E+04 -0.80380E-03 -0.69347E-04 2634 0.701E-02 0.793E-02
DAV: 7 -0.242868250004E+04 -0.15452E-02 -0.43265E-03 2454 0.130E-01 0.176E-01
DAV: 8 -0.242868336670E+04 -0.86666E-03 -0.28383E-03 2031 0.645E-02 0.259E-01
DAV: 9 -0.242868444248E+04 -0.10758E-02 -0.56970E-04 2769 0.514E-02 0.321E-01
DAV: 10 -0.242868361751E+04 0.82497E-03 -0.24606E-04 2598 0.373E-02 0.294E-01
DAV: 11 -0.242868045483E+04 0.31627E-02 -0.44112E-03 2895 0.184E-01 0.149E-01
DAV: 12 -0.242867821758E+04 0.22372E-02 -0.11641E-02 2202 0.182E-01 0.176E-01
DAV: 13 -0.242868012585E+04 -0.19083E-02 -0.35687E-03 2166 0.111E-01 0.927E-02
DAV: 14 -0.242868130345E+04 -0.11776E-02 -0.40090E-03 2499 0.111E-01 0.102E-01
DAV: 15 -0.242868199666E+04 -0.69320E-03 -0.19911E-03 2058 0.625E-02 0.166E-01
DAV: 16 -0.242868226951E+04 -0.27285E-03 -0.27792E-04 2040 0.229E-02 0.192E-01
DAV: 17 -0.242868254146E+04 -0.27196E-03 -0.13155E-04 1986 0.198E-02 0.217E-01
DAV: 18 -0.242868295168E+04 -0.41022E-03 -0.99206E-05 2175 0.259E-02 0.247E-01
DAV: 19 -0.242868349654E+04 -0.54486E-03 -0.30626E-04 2076 0.325E-02 0.293E-01
DAV: 20 -0.242868353542E+04 -0.38881E-04 -0.11397E-04 1923 0.114E-02 0.306E-01
DAV: 21 -0.242868353136E+04 0.40541E-05 -0.11028E-06 1023 0.112E-03
52 F= -.24286835E+04 E0= -.24286935E+04 d E =-.769376E-03
curvature: 0.36 expect dE= 0.170E-02 dE for cont linesearch 0.397E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4051 next Energy= -2428.682832 (dE=-0.703E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868364939E+04 -0.11397E-03 -0.10316E-02 1734 0.123E-01 0.309E-01
DAV: 2 -0.242868209495E+04 0.15544E-02 -0.77530E-03 2643 0.117E-01 0.187E-01
DAV: 3 -0.242868174375E+04 0.35120E-03 -0.85432E-03 2094 0.773E-02 0.154E-01
DAV: 4 -0.242868109458E+04 0.64917E-03 -0.21928E-03 2148 0.572E-02 0.677E-02
DAV: 5 -0.242868051190E+04 0.58268E-03 -0.74973E-04 2031 0.535E-02 0.703E-02
DAV: 6 -0.242868100340E+04 -0.49151E-03 -0.38052E-04 2085 0.395E-02 0.623E-02
DAV: 7 -0.242868276332E+04 -0.17599E-02 -0.38443E-03 2859 0.199E-01 0.116E-01
DAV: 8 -0.242868401758E+04 -0.12543E-02 -0.58764E-03 2031 0.843E-02 0.185E-01
DAV: 9 -0.242868501508E+04 -0.99750E-03 -0.21067E-04 2499 0.612E-02 0.197E-01
DAV: 10 -0.242868144377E+04 0.35713E-02 -0.20835E-03 2544 0.227E-01 0.164E-01
DAV: 11 -0.242868114093E+04 0.30284E-03 -0.52561E-03 1986 0.747E-02 0.988E-02
DAV: 12 -0.242868046595E+04 0.67498E-03 -0.49023E-04 2634 0.668E-02 0.103E-01
DAV: 13 -0.242867875555E+04 0.17104E-02 -0.46939E-04 2589 0.974E-02 0.184E-01
DAV: 14 -0.242867937927E+04 -0.62373E-03 -0.10136E-03 1959 0.370E-02 0.137E-01
DAV: 15 -0.242867971233E+04 -0.33306E-03 -0.34726E-05 1797 0.187E-02 0.120E-01
DAV: 16 -0.242868011444E+04 -0.40211E-03 -0.12536E-04 2265 0.282E-02 0.107E-01
DAV: 17 -0.242868101167E+04 -0.89723E-03 -0.25084E-04 2751 0.759E-02 0.735E-02
DAV: 18 -0.242868156001E+04 -0.54833E-03 -0.87759E-04 2103 0.572E-02 0.747E-02
DAV: 19 -0.242868173239E+04 -0.17238E-03 -0.45207E-04 2031 0.251E-02 0.896E-02
DAV: 20 -0.242868177698E+04 -0.44590E-04 -0.15335E-05 1419 0.573E-03 0.897E-02
DAV: 21 -0.242868182629E+04 -0.49313E-04 -0.37820E-06 1338 0.557E-03 0.882E-02
DAV: 22 -0.242868230454E+04 -0.47825E-03 -0.88714E-05 2346 0.478E-02 0.829E-02
DAV: 23 -0.242868262539E+04 -0.32085E-03 -0.26767E-04 2040 0.308E-02 0.881E-02
DAV: 24 -0.242868265277E+04 -0.27384E-04 -0.14281E-04 1860 0.115E-02 0.991E-02
DAV: 25 -0.242868262315E+04 0.29627E-04 -0.11494E-06 1041 0.284E-03 0.989E-02
DAV: 26 -0.242868266320E+04 -0.40054E-04 -0.92621E-07 1095 0.346E-03 0.978E-02
DAV: 27 -0.242868272977E+04 -0.66570E-04 -0.18509E-06 1356 0.560E-03 0.978E-02
DAV: 28 -0.242868269004E+04 0.39729E-04 -0.12361E-06 1122 0.339E-03 0.984E-02
DAV: 29 -0.242868282876E+04 -0.13872E-03 -0.31523E-06 1446 0.117E-02 0.103E-01
DAV: 30 -0.242868278174E+04 0.47016E-04 -0.51413E-06 1104 0.404E-03 0.102E-01
DAV: 31 -0.242868277988E+04 0.18573E-05 -0.15403E-06 924 0.107E-03
53 F= -.24286828E+04 E0= -.24286928E+04 d E =-.178976E-04
curvature: -0.36 expect dE=-0.102E-02 dE for cont linesearch -0.286E-05
trial: gam= 0.47185 g(F)= 0.281E-02 g(S)= 0.000E+00 ort = 0.254E-03 (trialstep = 0.233E+00)
search vector abs. value= 0.488E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868325309E+04 -0.47135E-03 -0.26712E-02 1704 0.195E-01 0.120E-01
DAV: 2 -0.242868264230E+04 0.61079E-03 -0.19173E-03 2517 0.731E-02 0.784E-02
DAV: 3 -0.242868234057E+04 0.30173E-03 -0.17512E-03 2040 0.504E-02 0.705E-02
DAV: 4 -0.242868197013E+04 0.37044E-03 -0.40886E-04 2274 0.388E-02 0.505E-02
DAV: 5 -0.242868163235E+04 0.33778E-03 -0.21493E-04 1995 0.346E-02 0.536E-02
DAV: 6 -0.242868263283E+04 -0.10005E-02 -0.46345E-04 2490 0.102E-01 0.537E-02
DAV: 7 -0.242868477299E+04 -0.21402E-02 -0.35659E-03 2463 0.182E-01 0.102E-01
DAV: 8 -0.242868146413E+04 0.33089E-02 -0.35749E-03 2607 0.269E-01 0.839E-02
DAV: 9 -0.242867965989E+04 0.18042E-02 -0.57941E-03 2463 0.136E-01 0.142E-01
DAV: 10 -0.242868221429E+04 -0.25544E-02 -0.22596E-03 2715 0.193E-01 0.538E-02
DAV: 11 -0.242868267119E+04 -0.45690E-03 -0.21061E-03 1950 0.438E-02 0.623E-02
DAV: 12 -0.242868558872E+04 -0.29175E-02 -0.19063E-03 3021 0.219E-01 0.132E-01
DAV: 13 -0.242868749838E+04 -0.19097E-02 -0.59154E-03 2040 0.902E-02 0.204E-01
DAV: 14 -0.242868787552E+04 -0.37714E-03 -0.96605E-04 2022 0.339E-02 0.230E-01
DAV: 15 -0.242868877868E+04 -0.90316E-03 -0.10330E-04 2373 0.325E-02 0.247E-01
DAV: 16 -0.242868927413E+04 -0.49545E-03 -0.16647E-04 1986 0.201E-02 0.262E-01
DAV: 17 -0.242868851184E+04 0.76230E-03 -0.65772E-05 2085 0.249E-02 0.254E-01
DAV: 18 -0.242868309252E+04 0.54193E-02 -0.34849E-03 2985 0.242E-01 0.155E-01
DAV: 19 -0.242868173290E+04 0.13596E-02 -0.89062E-03 2148 0.166E-01 0.898E-02
DAV: 20 -0.242868131611E+04 0.41679E-03 -0.47068E-03 2229 0.101E-01 0.819E-02
DAV: 21 -0.242868180478E+04 -0.48866E-03 -0.61369E-04 2112 0.482E-02 0.758E-02
DAV: 22 -0.242868191746E+04 -0.11269E-03 -0.24559E-04 2022 0.163E-02 0.737E-02
DAV: 23 -0.242868175741E+04 0.16006E-03 -0.16637E-05 1707 0.171E-02 0.773E-02
DAV: 24 -0.242868157644E+04 0.18097E-03 -0.80979E-05 2004 0.199E-02 0.820E-02
DAV: 25 -0.242868099767E+04 0.57877E-03 -0.13946E-04 2499 0.495E-02 0.105E-01
DAV: 26 -0.242868091499E+04 0.82677E-04 -0.38313E-04 1959 0.191E-02 0.114E-01
DAV: 27 -0.242868088287E+04 0.32114E-04 -0.10414E-05 1464 0.391E-03 0.115E-01
DAV: 28 -0.242868094574E+04 -0.62863E-04 -0.15785E-06 1140 0.412E-03 0.115E-01
DAV: 29 -0.242868106559E+04 -0.11985E-03 -0.91796E-06 1383 0.623E-03 0.121E-01
DAV: 30 -0.242868172264E+04 -0.65705E-03 -0.13448E-04 2445 0.567E-02 0.111E-01
DAV: 31 -0.242868200706E+04 -0.28442E-03 -0.40092E-04 2004 0.308E-02 0.109E-01
DAV: 32 -0.242868211056E+04 -0.10350E-03 -0.16386E-04 2040 0.163E-02 0.968E-02
DAV: 33 -0.242868206459E+04 0.45974E-04 -0.69445E-06 1410 0.668E-03 0.967E-02
DAV: 34 -0.242868207644E+04 -0.11851E-04 -0.28148E-06 987 0.199E-03 0.977E-02
DAV: 35 -0.242868208392E+04 -0.74780E-05 -0.22122E-07 978 0.107E-03
54 F= -.24286821E+04 E0= -.24286947E+04 d E =0.695968E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.000696 1 .order -0.000599 -0.000684 -0.000514
step: 0.9328(harm= 0.9394) dis= 0.00339 next Energy= -2428.684158 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868246689E+04 -0.39045E-03 -0.24053E-01 1704 0.584E-01 0.170E-01
DAV: 2 -0.242868238743E+04 0.79450E-04 -0.63274E-03 2049 0.917E-02 0.948E-02
DAV: 3 -0.242868181302E+04 0.57442E-03 -0.86778E-04 2166 0.467E-02 0.924E-02
DAV: 4 -0.242868156294E+04 0.25008E-03 -0.43764E-04 2058 0.267E-02 0.926E-02
DAV: 5 -0.242868208988E+04 -0.52694E-03 -0.11073E-04 2166 0.328E-02 0.911E-02
DAV: 6 -0.242868276731E+04 -0.67744E-03 -0.59050E-04 2346 0.695E-02 0.860E-02
DAV: 7 -0.242868385133E+04 -0.10840E-02 -0.18039E-03 2427 0.127E-01 0.933E-02
DAV: 8 -0.242868484130E+04 -0.98997E-03 -0.29803E-03 2058 0.789E-02 0.117E-01
DAV: 9 -0.242868479715E+04 0.44152E-04 -0.70894E-04 1959 0.258E-02 0.122E-01
DAV: 10 -0.242868414017E+04 0.65697E-03 -0.11526E-04 2148 0.496E-02 0.121E-01
DAV: 11 -0.242868060933E+04 0.35308E-02 -0.31146E-03 2625 0.249E-01 0.199E-01
DAV: 12 -0.242868053771E+04 0.71620E-04 -0.60314E-03 1968 0.662E-02 0.173E-01
DAV: 13 -0.242868054982E+04 -0.12115E-04 -0.20256E-04 2076 0.143E-02 0.174E-01
DAV: 14 -0.242868010444E+04 0.44538E-03 -0.41160E-05 1905 0.196E-02 0.205E-01
DAV: 15 -0.242868110243E+04 -0.99799E-03 -0.95436E-05 2103 0.481E-02 0.140E-01
DAV: 16 -0.242868119019E+04 -0.87760E-04 -0.94526E-05 1923 0.107E-02 0.138E-01
DAV: 17 -0.242868154934E+04 -0.35915E-03 -0.25298E-05 1923 0.283E-02 0.109E-01
DAV: 18 -0.242868224189E+04 -0.69256E-03 -0.23548E-04 2184 0.545E-02 0.710E-02
DAV: 19 -0.242868318455E+04 -0.94266E-03 -0.59093E-04 2265 0.929E-02 0.727E-02
DAV: 20 -0.242868313941E+04 0.45140E-04 -0.73150E-04 1923 0.281E-02 0.681E-02
DAV: 21 -0.242868305288E+04 0.86530E-04 -0.15482E-05 1590 0.977E-03 0.682E-02
DAV: 22 -0.242868305272E+04 0.16237E-06 -0.15184E-05 1275 0.394E-03
55 F= -.24286831E+04 E0= -.24286949E+04 d E =-.272834E-03
curvature: -0.78 expect dE=-0.256E-02 dE for cont linesearch -0.727E-05
trial: gam= 1.12608 g(F)= 0.328E-02 g(S)= 0.000E+00 ort =-0.213E-03 (trialstep = 0.203E+00)
search vector abs. value= 0.899E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868349228E+04 -0.43940E-03 -0.35327E-02 1704 0.225E-01 0.878E-02
DAV: 2 -0.242868317578E+04 0.31650E-03 -0.12543E-03 2157 0.515E-02 0.632E-02
DAV: 3 -0.242868289800E+04 0.27778E-03 -0.58854E-04 2067 0.347E-02 0.614E-02
DAV: 4 -0.242868269925E+04 0.19875E-03 -0.20546E-04 2049 0.241E-02 0.596E-02
DAV: 5 -0.242868291803E+04 -0.21878E-03 -0.72293E-05 2049 0.190E-02 0.579E-02
DAV: 6 -0.242868362802E+04 -0.70999E-03 -0.56024E-04 2652 0.837E-02 0.602E-02
DAV: 7 -0.242868467947E+04 -0.10514E-02 -0.18405E-03 2337 0.114E-01 0.834E-02
DAV: 8 -0.242868405962E+04 0.61985E-03 -0.12393E-03 2067 0.695E-02 0.775E-02
DAV: 9 -0.242868284325E+04 0.12164E-02 -0.15815E-03 2841 0.125E-01 0.748E-02
DAV: 10 -0.242867913592E+04 0.37073E-02 -0.42473E-03 2607 0.201E-01 0.212E-01
DAV: 11 -0.242868239212E+04 -0.32562E-02 -0.35249E-03 2346 0.153E-01 0.833E-02
DAV: 12 -0.242868334070E+04 -0.94858E-03 -0.24325E-03 2661 0.101E-01 0.549E-02
DAV: 13 -0.242868382232E+04 -0.48162E-03 -0.12868E-03 2076 0.560E-02 0.654E-02
DAV: 14 -0.242868437976E+04 -0.55744E-03 -0.29196E-04 2679 0.586E-02 0.803E-02
DAV: 15 -0.242868468470E+04 -0.30495E-03 -0.64470E-04 2049 0.328E-02 0.105E-01
DAV: 16 -0.242868482132E+04 -0.13662E-03 -0.62917E-05 1941 0.139E-02 0.111E-01
DAV: 17 -0.242868488461E+04 -0.63285E-04 -0.26104E-05 1716 0.704E-03 0.118E-01
DAV: 18 -0.242868502486E+04 -0.14025E-03 -0.27891E-06 1455 0.110E-02 0.120E-01
DAV: 19 -0.242868558849E+04 -0.56363E-03 -0.10584E-04 2238 0.395E-02 0.126E-01
DAV: 20 -0.242868659437E+04 -0.10059E-02 -0.37359E-04 2292 0.608E-02 0.145E-01
DAV: 21 -0.242868643197E+04 0.16241E-03 -0.36060E-04 1905 0.190E-02 0.157E-01
DAV: 22 -0.242868583997E+04 0.59200E-03 -0.60984E-05 2229 0.331E-02 0.143E-01
DAV: 23 -0.242868574597E+04 0.93998E-04 -0.11444E-04 1950 0.105E-02 0.132E-01
DAV: 24 -0.242868532284E+04 0.42313E-03 -0.39474E-05 2040 0.279E-02 0.119E-01
DAV: 25 -0.242868458748E+04 0.73537E-03 -0.32400E-04 2544 0.569E-02 0.957E-02
DAV: 26 -0.242868354645E+04 0.10410E-02 -0.75613E-04 2355 0.996E-02 0.751E-02
DAV: 27 -0.242868324640E+04 0.30006E-03 -0.18859E-03 2040 0.627E-02 0.596E-02
DAV: 28 -0.242868327607E+04 -0.29674E-04 -0.33552E-04 1932 0.178E-02 0.642E-02
DAV: 29 -0.242868320448E+04 0.71586E-04 -0.29944E-06 1446 0.771E-03 0.647E-02
DAV: 30 -0.242868329574E+04 -0.91256E-04 -0.10116E-06 1428 0.984E-03 0.631E-02
DAV: 31 -0.242868333275E+04 -0.37010E-04 -0.44508E-06 1347 0.434E-03 0.635E-02
DAV: 32 -0.242868333544E+04 -0.26924E-05 -0.32355E-06 960 0.185E-03
56 F= -.24286833E+04 E0= -.24286955E+04 d E =-.282723E-03
trial-energy change: -0.000283 1 .order -0.000491 -0.000615 -0.000367
step: 0.5024(harm= 0.5024) dis= 0.00163 next Energy= -2428.683815 (dE=-0.763E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868342695E+04 -0.94205E-04 -0.77190E-02 1704 0.332E-01 0.102E-01
DAV: 2 -0.242868326890E+04 0.15805E-03 -0.22673E-03 2067 0.602E-02 0.652E-02
DAV: 3 -0.242868298859E+04 0.28031E-03 -0.59245E-04 2049 0.353E-02 0.635E-02
DAV: 4 -0.242868282057E+04 0.16802E-03 -0.21936E-04 2094 0.220E-02 0.627E-02
DAV: 5 -0.242868310604E+04 -0.28547E-03 -0.69604E-05 2148 0.246E-02 0.633E-02
DAV: 6 -0.242868363554E+04 -0.52950E-03 -0.43168E-04 2526 0.677E-02 0.643E-02
DAV: 7 -0.242868434910E+04 -0.71356E-03 -0.12411E-03 2355 0.941E-02 0.756E-02
DAV: 8 -0.242868378709E+04 0.56201E-03 -0.92758E-04 2112 0.727E-02 0.630E-02
DAV: 9 -0.242868166233E+04 0.21248E-02 -0.24845E-03 2850 0.179E-01 0.129E-01
DAV: 10 -0.242868374522E+04 -0.20829E-02 -0.11758E-03 2814 0.180E-01 0.472E-02
DAV: 11 -0.242868532417E+04 -0.15789E-02 -0.35979E-03 2706 0.154E-01 0.928E-02
DAV: 12 -0.242868743286E+04 -0.21087E-02 -0.36852E-03 2256 0.126E-01 0.165E-01
DAV: 13 -0.242868801457E+04 -0.58171E-03 -0.24327E-03 1977 0.505E-02 0.204E-01
DAV: 14 -0.242868774007E+04 0.27450E-03 -0.84750E-05 2076 0.142E-02 0.210E-01
DAV: 15 -0.242868768711E+04 0.52957E-04 -0.25089E-05 1743 0.611E-03 0.216E-01
DAV: 16 -0.242868761043E+04 0.76679E-04 -0.52593E-06 1356 0.590E-03 0.222E-01
DAV: 17 -0.242868936973E+04 -0.17593E-02 -0.70994E-04 2823 0.647E-02 0.309E-01
DAV: 18 -0.242868913715E+04 0.23258E-03 -0.34470E-04 1923 0.182E-02 0.316E-01
DAV: 19 -0.242868934246E+04 -0.20531E-03 -0.12223E-05 1554 0.102E-02 0.310E-01
DAV: 20 -0.242868903452E+04 0.30795E-03 -0.27003E-06 1464 0.119E-02 0.309E-01
DAV: 21 -0.242868848580E+04 0.54871E-03 -0.53981E-05 1986 0.218E-02 0.300E-01
DAV: 22 -0.242868800074E+04 0.48507E-03 -0.91718E-05 2148 0.228E-02 0.292E-01
DAV: 23 -0.242868705540E+04 0.94533E-03 -0.99537E-05 2256 0.461E-02 0.280E-01
DAV: 24 -0.242868623363E+04 0.82177E-03 -0.60052E-04 2229 0.479E-02 0.245E-01
DAV: 25 -0.242868559548E+04 0.63815E-03 -0.22652E-04 2346 0.475E-02 0.230E-01
DAV: 26 -0.242868555092E+04 0.44565E-04 -0.36554E-04 1968 0.204E-02 0.206E-01
DAV: 27 -0.242868523064E+04 0.32027E-03 -0.27461E-05 1878 0.224E-02 0.198E-01
DAV: 28 -0.242868467906E+04 0.55159E-03 -0.21127E-04 2319 0.435E-02 0.179E-01
DAV: 29 -0.242868346013E+04 0.12189E-02 -0.94804E-04 2679 0.111E-01 0.139E-01
DAV: 30 -0.242868348827E+04 -0.28137E-04 -0.18141E-03 1977 0.413E-02 0.954E-02
DAV: 31 -0.242868328285E+04 0.20541E-03 -0.41192E-05 2058 0.239E-02 0.968E-02
DAV: 32 -0.242868321195E+04 0.70904E-04 -0.78015E-05 2112 0.121E-02 0.962E-02
DAV: 33 -0.242868255414E+04 0.65780E-03 -0.14541E-04 2535 0.581E-02 0.114E-01
DAV: 34 -0.242868277184E+04 -0.21769E-03 -0.18892E-04 1977 0.189E-02 0.882E-02
DAV: 35 -0.242868280798E+04 -0.36147E-04 -0.18075E-05 1662 0.531E-03 0.861E-02
DAV: 36 -0.242868295997E+04 -0.15199E-03 -0.63712E-06 1554 0.146E-02 0.791E-02
DAV: 37 -0.242868337918E+04 -0.41921E-03 -0.15975E-04 2337 0.475E-02 0.692E-02
DAV: 38 -0.242868376029E+04 -0.38111E-03 -0.43514E-04 2301 0.488E-02 0.754E-02
DAV: 39 -0.242868379391E+04 -0.33619E-04 -0.33358E-04 1896 0.173E-02 0.928E-02
DAV: 40 -0.242868383034E+04 -0.36429E-04 -0.26036E-06 1401 0.474E-03 0.911E-02
DAV: 41 -0.242868389242E+04 -0.62077E-04 -0.32946E-06 1410 0.772E-03 0.896E-02
DAV: 42 -0.242868437233E+04 -0.47991E-03 -0.15461E-04 2490 0.537E-02 0.953E-02
DAV: 43 -0.242868442832E+04 -0.55998E-04 -0.28524E-04 1905 0.132E-02 0.112E-01
DAV: 44 -0.242868456670E+04 -0.13837E-03 -0.61754E-06 1545 0.135E-02 0.114E-01
DAV: 45 -0.242868441715E+04 0.14955E-03 -0.18916E-06 1509 0.133E-02 0.110E-01
DAV: 46 -0.242868423411E+04 0.18304E-03 -0.28504E-05 1761 0.180E-02 0.103E-01
DAV: 47 -0.242868409887E+04 0.13524E-03 -0.80287E-05 2076 0.167E-02 0.935E-02
DAV: 48 -0.242868368511E+04 0.41375E-03 -0.98167E-05 2373 0.459E-02 0.838E-02
DAV: 49 -0.242868357612E+04 0.10899E-03 -0.38940E-04 2022 0.237E-02 0.674E-02
DAV: 50 -0.242868338788E+04 0.18824E-03 -0.32040E-05 2004 0.241E-02 0.683E-02
DAV: 51 -0.242868341426E+04 -0.26373E-04 -0.80044E-05 1896 0.865E-03 0.650E-02
DAV: 52 -0.242868368495E+04 -0.27069E-03 -0.40636E-05 2121 0.341E-02 0.604E-02
DAV: 53 -0.242868370350E+04 -0.18552E-04 -0.10959E-04 1860 0.810E-03 0.688E-02
DAV: 54 -0.242868369326E+04 0.10243E-04 -0.11105E-06 1032 0.172E-03 0.690E-02
DAV: 55 -0.242868366001E+04 0.33244E-04 -0.50788E-07 1131 0.407E-03 0.693E-02
DAV: 56 -0.242868362424E+04 0.35775E-04 -0.29520E-06 1311 0.465E-03 0.697E-02
DAV: 57 -0.242868328955E+04 0.33469E-03 -0.14607E-04 2400 0.417E-02 0.702E-02
DAV: 58 -0.242868311686E+04 0.17269E-03 -0.30597E-04 2022 0.275E-02 0.689E-02
DAV: 59 -0.242868306723E+04 0.49624E-04 -0.10437E-04 2031 0.126E-02 0.765E-02
DAV: 60 -0.242868306222E+04 0.50117E-05 -0.38177E-06 1077 0.212E-03
57 F= -.24286831E+04 E0= -.24286969E+04 d E =-.950211E-05
curvature: -0.74 expect dE=-0.190E-02 dE for cont linesearch -0.420E-05
trial: gam= 0.51945 g(F)= 0.256E-02 g(S)= 0.000E+00 ort = 0.225E-03 (trialstep = 0.263E+00)
search vector abs. value= 0.522E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868356319E+04 -0.49596E-03 -0.27931E-02 1704 0.203E-01 0.902E-02
DAV: 2 -0.242868314083E+04 0.42237E-03 -0.75648E-04 2157 0.489E-02 0.739E-02
DAV: 3 -0.242868281041E+04 0.33042E-03 -0.45129E-04 2022 0.321E-02 0.801E-02
DAV: 4 -0.242868330984E+04 -0.49943E-03 -0.15957E-04 2112 0.371E-02 0.729E-02
DAV: 5 -0.242868400177E+04 -0.69192E-03 -0.88207E-04 2535 0.871E-02 0.694E-02
DAV: 6 -0.242868442782E+04 -0.42605E-03 -0.14705E-03 2067 0.579E-02 0.702E-02
DAV: 7 -0.242868453018E+04 -0.10236E-03 -0.40246E-04 1950 0.215E-02 0.695E-02
DAV: 8 -0.242868448677E+04 0.43414E-04 -0.51082E-05 1806 0.131E-02 0.696E-02
DAV: 9 -0.242868443546E+04 0.51306E-04 -0.31810E-04 2004 0.211E-02 0.991E-02
DAV: 10 -0.242868442242E+04 0.13036E-04 -0.40483E-05 1842 0.666E-03 0.101E-01
DAV: 11 -0.242868458497E+04 -0.16254E-03 -0.49342E-05 1995 0.162E-02 0.119E-01
DAV: 12 -0.242868411722E+04 0.46774E-03 -0.21596E-04 2508 0.465E-02 0.864E-02
DAV: 13 -0.242868408641E+04 0.30809E-04 -0.29749E-04 1941 0.170E-02 0.699E-02
DAV: 14 -0.242868370815E+04 0.37826E-03 -0.32287E-03 2868 0.137E-01 0.188E-01
DAV: 15 -0.242868393567E+04 -0.22752E-03 -0.28399E-03 1968 0.604E-02 0.268E-01
DAV: 16 -0.242868384183E+04 0.93842E-04 -0.16915E-04 2310 0.386E-02 0.226E-01
DAV: 17 -0.242868425539E+04 -0.41356E-03 -0.83408E-03 2742 0.208E-01 0.111E-01
DAV: 18 -0.242868658052E+04 -0.23251E-02 -0.90257E-03 2202 0.166E-01 0.306E-01
DAV: 19 -0.242868685738E+04 -0.27686E-03 -0.24123E-03 1914 0.510E-02 0.327E-01
DAV: 20 -0.242868861959E+04 -0.17622E-02 -0.43841E-04 2967 0.833E-02 0.402E-01
DAV: 21 -0.242868585919E+04 0.27604E-02 -0.69550E-04 2958 0.132E-01 0.293E-01
DAV: 22 -0.242868556774E+04 0.29145E-03 -0.10438E-03 2040 0.343E-02 0.251E-01
DAV: 23 -0.242868413605E+04 0.14317E-02 -0.96143E-04 3093 0.111E-01 0.165E-01
DAV: 24 -0.242868378715E+04 0.34890E-03 -0.22751E-03 2040 0.722E-02 0.126E-01
DAV: 25 -0.242868308476E+04 0.70239E-03 -0.30986E-04 2841 0.809E-02 0.179E-01
DAV: 26 -0.242868320601E+04 -0.12124E-03 -0.80214E-04 1932 0.274E-02 0.153E-01
DAV: 27 -0.242868317428E+04 0.31725E-04 -0.18004E-05 1626 0.558E-03 0.166E-01
DAV: 28 -0.242868309900E+04 0.75283E-04 -0.35882E-06 1383 0.610E-03 0.174E-01
DAV: 29 -0.242868320135E+04 -0.10235E-03 -0.96284E-06 1464 0.862E-03 0.160E-01
DAV: 30 -0.242868325279E+04 -0.51441E-04 -0.11738E-05 1437 0.466E-03 0.153E-01
DAV: 31 -0.242868367931E+04 -0.42652E-03 -0.54996E-05 2193 0.465E-02 0.116E-01
DAV: 32 -0.242868402769E+04 -0.34839E-03 -0.27563E-04 2265 0.471E-02 0.846E-02
DAV: 33 -0.242868435382E+04 -0.32613E-03 -0.23070E-04 2121 0.470E-02 0.613E-02
DAV: 34 -0.242868456626E+04 -0.21244E-03 -0.28080E-04 2031 0.264E-02 0.676E-02
DAV: 35 -0.242868469594E+04 -0.12968E-03 -0.19639E-05 1653 0.145E-02 0.695E-02
DAV: 36 -0.242868468442E+04 0.11525E-04 -0.42700E-05 1743 0.644E-03 0.709E-02
DAV: 37 -0.242868467467E+04 0.97509E-05 -0.87090E-07 1005 0.174E-03
58 F= -.24286847E+04 E0= -.24286953E+04 d E =-.161245E-02
trial-energy change: -0.001612 1 .order -0.000580 -0.000704 -0.000457
step: 0.7501(harm= 0.7501) dis= 0.00147 next Energy= -2428.684067 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868494603E+04 -0.26161E-03 -0.96288E-02 1704 0.377E-01 0.107E-01
DAV: 2 -0.242868479810E+04 0.14792E-03 -0.23651E-03 2058 0.666E-02 0.659E-02
DAV: 3 -0.242868455438E+04 0.24373E-03 -0.57810E-04 2022 0.394E-02 0.481E-02
DAV: 4 -0.242868428330E+04 0.27107E-03 -0.12015E-04 2238 0.371E-02 0.414E-02
DAV: 5 -0.242868410625E+04 0.17706E-03 -0.26876E-04 2040 0.284E-02 0.441E-02
DAV: 6 -0.242868422269E+04 -0.11644E-03 -0.10525E-04 2031 0.144E-02 0.492E-02
DAV: 7 -0.242868465245E+04 -0.42976E-03 -0.32916E-04 2607 0.611E-02 0.585E-02
DAV: 8 -0.242868568912E+04 -0.10367E-02 -0.14486E-03 2418 0.134E-01 0.950E-02
DAV: 9 -0.242868462891E+04 0.10602E-02 -0.13331E-03 2346 0.130E-01 0.713E-02
DAV: 10 -0.242868431006E+04 0.31885E-03 -0.99117E-04 2400 0.505E-02 0.614E-02
DAV: 11 -0.242868327989E+04 0.10302E-02 -0.58261E-04 2742 0.101E-01 0.102E-01
DAV: 12 -0.242868432399E+04 -0.10441E-02 -0.61813E-04 2463 0.100E-01 0.572E-02
DAV: 13 -0.242868443221E+04 -0.10822E-03 -0.50250E-04 1977 0.248E-02 0.471E-02
DAV: 14 -0.242868494064E+04 -0.50843E-03 -0.24864E-04 2688 0.741E-02 0.462E-02
DAV: 15 -0.242868542014E+04 -0.47950E-03 -0.98147E-04 2076 0.588E-02 0.714E-02
DAV: 16 -0.242868583014E+04 -0.41001E-03 -0.69718E-04 2337 0.445E-02 0.973E-02
DAV: 17 -0.242868557792E+04 0.25222E-03 -0.18352E-04 2058 0.262E-02 0.981E-02
DAV: 18 -0.242868553616E+04 0.41757E-04 -0.78940E-05 1959 0.860E-03 0.895E-02
DAV: 19 -0.242868553803E+04 -0.18681E-05 -0.33993E-06 1059 0.192E-03
59 F= -.24286855E+04 E0= -.24286955E+04 d E =-.247581E-02
curvature: -0.73 expect dE=-0.265E-02 dE for cont linesearch -0.863E-05
trial: gam= 1.27989 g(F)= 0.362E-02 g(S)= 0.000E+00 ort = 0.248E-03 (trialstep = 0.147E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868591869E+04 -0.38253E-03 -0.26121E-02 1704 0.193E-01 0.104E-01
DAV: 2 -0.242868539630E+04 0.52240E-03 -0.11779E-03 2418 0.670E-02 0.586E-02
DAV: 3 -0.242868507272E+04 0.32358E-03 -0.12664E-03 2184 0.564E-02 0.565E-02
DAV: 4 -0.242868491916E+04 0.15356E-03 -0.49040E-04 2130 0.289E-02 0.453E-02
DAV: 5 -0.242868476568E+04 0.15348E-03 -0.88000E-05 2022 0.179E-02 0.430E-02
DAV: 6 -0.242868488033E+04 -0.11464E-03 -0.30217E-05 1923 0.129E-02 0.457E-02
DAV: 7 -0.242868566765E+04 -0.78732E-03 -0.48277E-04 2634 0.987E-02 0.513E-02
DAV: 8 -0.242868458771E+04 0.10799E-02 -0.51078E-04 2850 0.132E-01 0.613E-02
DAV: 9 -0.242868695529E+04 -0.23676E-02 -0.15322E-03 3084 0.266E-01 0.831E-02
DAV: 10 -0.242869123867E+04 -0.42834E-02 -0.11421E-02 2301 0.200E-01 0.215E-01
DAV: 11 -0.242869090689E+04 0.33177E-03 -0.52110E-03 1932 0.709E-02 0.257E-01
DAV: 12 -0.242868846537E+04 0.24415E-02 -0.11083E-03 2868 0.968E-02 0.182E-01
DAV: 13 -0.242868863178E+04 -0.16641E-03 -0.21150E-03 1878 0.419E-02 0.145E-01
DAV: 14 -0.242868967673E+04 -0.10449E-02 -0.20048E-04 2166 0.416E-02 0.171E-01
DAV: 15 -0.242868938944E+04 0.28728E-03 -0.24679E-04 1860 0.165E-02 0.159E-01
DAV: 16 -0.242868877148E+04 0.61797E-03 -0.50759E-04 2625 0.491E-02 0.159E-01
DAV: 17 -0.242868792375E+04 0.84773E-03 -0.20190E-03 2589 0.103E-01 0.221E-01
DAV: 18 -0.242868815131E+04 -0.22757E-03 -0.30252E-03 2022 0.769E-02 0.356E-01
DAV: 19 -0.242868793086E+04 0.22045E-03 -0.27673E-04 2436 0.391E-02 0.372E-01
DAV: 20 -0.242868763101E+04 0.29986E-03 -0.21337E-04 2094 0.318E-02 0.372E-01
DAV: 21 -0.242868703313E+04 0.59788E-03 -0.97437E-05 2355 0.439E-02 0.357E-01
DAV: 22 -0.242868643998E+04 0.59314E-03 -0.25954E-04 2049 0.307E-02 0.324E-01
DAV: 23 -0.242868562030E+04 0.81968E-03 -0.18756E-04 2211 0.437E-02 0.272E-01
DAV: 24 -0.242868491746E+04 0.70284E-03 -0.35521E-04 2229 0.569E-02 0.252E-01
DAV: 25 -0.242868501523E+04 -0.97767E-04 -0.20969E-04 1986 0.324E-02 0.245E-01
DAV: 26 -0.242868513730E+04 -0.12207E-03 -0.22263E-04 2337 0.393E-02 0.227E-01
DAV: 27 -0.242868512887E+04 0.84310E-05 -0.25948E-04 1932 0.149E-02 0.205E-01
DAV: 28 -0.242868521871E+04 -0.89842E-04 -0.40294E-06 1509 0.108E-02 0.204E-01
DAV: 29 -0.242868519945E+04 0.19261E-04 -0.34929E-05 1698 0.545E-03 0.190E-01
DAV: 30 -0.242868505171E+04 0.14774E-03 -0.20221E-05 1689 0.900E-03 0.170E-01
DAV: 31 -0.242868477800E+04 0.27371E-03 -0.19601E-04 2022 0.156E-02 0.110E-01
DAV: 32 -0.242868473797E+04 0.40038E-04 -0.14293E-04 1941 0.135E-02 0.756E-02
DAV: 33 -0.242868491041E+04 -0.17244E-03 -0.25525E-05 1887 0.242E-02 0.617E-02
DAV: 34 -0.242868517584E+04 -0.26543E-03 -0.26696E-04 2301 0.396E-02 0.583E-02
DAV: 35 -0.242868529420E+04 -0.11836E-03 -0.28374E-04 2022 0.201E-02 0.689E-02
DAV: 36 -0.242868541449E+04 -0.12028E-03 -0.70643E-06 1527 0.137E-02 0.671E-02
DAV: 37 -0.242868562165E+04 -0.20716E-03 -0.58954E-05 2004 0.233E-02 0.690E-02
DAV: 38 -0.242868592552E+04 -0.30387E-03 -0.13482E-04 2211 0.328E-02 0.794E-02
DAV: 39 -0.242868606042E+04 -0.13491E-03 -0.18702E-04 1986 0.175E-02 0.917E-02
DAV: 40 -0.242868632023E+04 -0.25981E-03 -0.21686E-05 1851 0.228E-02 0.953E-02
DAV: 41 -0.242868635434E+04 -0.34110E-04 -0.46317E-05 1878 0.596E-03 0.100E-01
DAV: 42 -0.242868635670E+04 -0.23623E-05 -0.12301E-06 1068 0.129E-03
60 F= -.24286864E+04 E0= -.24286960E+04 d E =-.818669E-03
trial-energy change: -0.000819 1 .order -0.000502 -0.000578 -0.000425
step: 0.5550(harm= 0.5550) dis= 0.00236 next Energy= -2428.686631 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868654911E+04 -0.19478E-03 -0.20227E-01 1704 0.537E-01 0.176E-01
DAV: 2 -0.242868595020E+04 0.59891E-03 -0.50889E-03 2094 0.106E-01 0.955E-02
DAV: 3 -0.242868533691E+04 0.61329E-03 -0.21302E-03 2031 0.759E-02 0.710E-02
DAV: 4 -0.242868488229E+04 0.45462E-03 -0.45450E-04 2103 0.462E-02 0.594E-02
DAV: 5 -0.242868419078E+04 0.69151E-03 -0.22598E-04 2472 0.541E-02 0.717E-02
DAV: 6 -0.242868552170E+04 -0.13309E-02 -0.74412E-04 2616 0.110E-01 0.676E-02
DAV: 7 -0.242868642759E+04 -0.90589E-03 -0.17012E-03 2301 0.825E-02 0.757E-02
DAV: 8 -0.242868564508E+04 0.78251E-03 -0.59502E-04 2265 0.693E-02 0.683E-02
DAV: 9 -0.242868454481E+04 0.11003E-02 -0.11945E-03 2787 0.104E-01 0.877E-02
DAV: 10 -0.242867912790E+04 0.54169E-02 -0.42094E-03 2715 0.236E-01 0.272E-01
DAV: 11 -0.242868246169E+04 -0.33338E-02 -0.41077E-03 2040 0.106E-01 0.178E-01
DAV: 12 -0.242868338259E+04 -0.92089E-03 -0.64908E-04 2364 0.395E-02 0.172E-01
DAV: 13 -0.242868402871E+04 -0.64612E-03 -0.16135E-04 2427 0.362E-02 0.166E-01
DAV: 14 -0.242868547877E+04 -0.14501E-02 -0.55064E-04 2832 0.135E-01 0.148E-01
DAV: 15 -0.242868684791E+04 -0.13691E-02 -0.27078E-03 2247 0.111E-01 0.176E-01
DAV: 16 -0.242868835287E+04 -0.15050E-02 -0.14580E-03 2166 0.818E-02 0.213E-01
DAV: 17 -0.242868758909E+04 0.76378E-03 -0.11938E-03 2031 0.490E-02 0.154E-01
DAV: 18 -0.242868637266E+04 0.12164E-02 -0.50310E-04 2202 0.667E-02 0.107E-01
DAV: 19 -0.242868551346E+04 0.85919E-03 -0.12688E-03 2031 0.668E-02 0.103E-01
DAV: 20 -0.242868604653E+04 -0.53307E-03 -0.33911E-04 2067 0.449E-02 0.907E-02
DAV: 21 -0.242868622440E+04 -0.17787E-03 -0.94664E-05 2067 0.167E-02 0.939E-02
DAV: 22 -0.242868629894E+04 -0.74541E-04 -0.82072E-05 1995 0.107E-02 0.103E-01
DAV: 23 -0.242868629658E+04 0.23553E-05 -0.33382E-06 1059 0.206E-03
61 F= -.24286863E+04 E0= -.24286966E+04 d E =-.758553E-03
curvature: -0.90 expect dE=-0.376E-02 dE for cont linesearch -0.417E-04
ZBRENT: interpolating
opt : 0.4693 next Energy= -2428.686330 (dE=-0.791E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868650398E+04 -0.20504E-03 -0.88258E-03 1851 0.113E-01 0.108E-01
DAV: 2 -0.242868577409E+04 0.72988E-03 -0.13496E-03 2850 0.673E-02 0.764E-02
DAV: 3 -0.242868540474E+04 0.36936E-03 -0.15226E-03 2121 0.486E-02 0.692E-02
DAV: 4 -0.242868487197E+04 0.53276E-03 -0.38323E-04 2283 0.508E-02 0.583E-02
DAV: 5 -0.242868528742E+04 -0.41545E-03 -0.30740E-04 2076 0.360E-02 0.580E-02
DAV: 6 -0.242868687900E+04 -0.15916E-02 -0.15345E-03 2751 0.152E-01 0.807E-02
DAV: 7 -0.242868381575E+04 0.30632E-02 -0.21640E-03 2940 0.252E-01 0.103E-01
DAV: 8 -0.242868721507E+04 -0.33993E-02 -0.52903E-04 3012 0.287E-01 0.925E-02
DAV: 9 -0.242869115866E+04 -0.39436E-02 -0.99395E-03 2265 0.184E-01 0.207E-01
DAV: 10 -0.242870172355E+04 -0.10565E-01 -0.91242E-03 2553 0.297E-01 0.371E-01
DAV: 11 -0.242868661010E+04 0.15113E-01 -0.15389E-02 2535 0.445E-01 0.220E-01
DAV: 12 -0.242868701986E+04 -0.40976E-03 -0.10163E-02 1959 0.707E-02 0.127E-01
DAV: 13 -0.242868592682E+04 0.10930E-02 -0.72908E-04 2958 0.850E-02 0.956E-02
DAV: 14 -0.242868492622E+04 0.10006E-02 -0.13131E-03 2553 0.950E-02 0.845E-02
DAV: 15 -0.242868353042E+04 0.13958E-02 -0.16793E-03 2436 0.115E-01 0.116E-01
DAV: 16 -0.242868293940E+04 0.59102E-03 -0.24767E-03 2022 0.657E-02 0.139E-01
DAV: 17 -0.242868305955E+04 -0.12015E-03 -0.16611E-04 1995 0.140E-02 0.136E-01
DAV: 18 -0.242868305870E+04 0.84666E-06 -0.75746E-06 1185 0.290E-03
62 F= -.24286831E+04 E0= -.24287012E+04 d E =0.247933E-02
curvature: -0.71 expect dE=-0.749E-02 dE for cont linesearch -0.267E-03
ZBRENT: bisectioning
opt : 0.3081 next Energy= -2428.683628 (dE= 0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868312723E+04 -0.67682E-04 -0.31589E-02 1752 0.213E-01 0.148E-01
DAV: 2 -0.242868095133E+04 0.21759E-02 -0.32655E-03 2427 0.849E-02 0.199E-01
DAV: 3 -0.242868214103E+04 -0.11897E-02 -0.87866E-04 2031 0.388E-02 0.187E-01
DAV: 4 -0.242868364442E+04 -0.15034E-02 -0.36969E-03 2751 0.941E-02 0.969E-02
DAV: 5 -0.242868476179E+04 -0.11174E-02 -0.30058E-03 2121 0.930E-02 0.102E-01
DAV: 6 -0.242868523122E+04 -0.46942E-03 -0.11862E-03 2040 0.480E-02 0.117E-01
DAV: 7 -0.242868541835E+04 -0.18714E-03 -0.10546E-04 2130 0.212E-02 0.112E-01
DAV: 8 -0.242868566386E+04 -0.24551E-03 -0.54441E-05 2049 0.262E-02 0.108E-01
DAV: 9 -0.242868621527E+04 -0.55141E-03 -0.19364E-04 2418 0.550E-02 0.113E-01
DAV: 10 -0.242868542773E+04 0.78754E-03 -0.23769E-04 2472 0.728E-02 0.114E-01
DAV: 11 -0.242868549805E+04 -0.70323E-04 -0.10798E-04 1851 0.916E-03 0.107E-01
DAV: 12 -0.242868439130E+04 0.11068E-02 -0.47250E-04 2409 0.951E-02 0.159E-01
DAV: 13 -0.242868456510E+04 -0.17381E-03 -0.51314E-04 1923 0.189E-02 0.164E-01
DAV: 14 -0.242868321154E+04 0.13536E-02 -0.22178E-04 2517 0.791E-02 0.225E-01
DAV: 15 -0.242868421777E+04 -0.10062E-02 -0.18126E-04 2337 0.595E-02 0.158E-01
DAV: 16 -0.242868467133E+04 -0.45355E-03 -0.87322E-04 2076 0.576E-02 0.749E-02
DAV: 17 -0.242868519531E+04 -0.52398E-03 -0.69591E-04 2058 0.429E-02 0.930E-02
DAV: 18 -0.242868537733E+04 -0.18202E-03 -0.27839E-04 2004 0.173E-02 0.116E-01
DAV: 19 -0.242868505473E+04 0.32259E-03 -0.58374E-05 2283 0.401E-02 0.122E-01
DAV: 20 -0.242868504527E+04 0.94659E-05 -0.14699E-04 1887 0.983E-03 0.129E-01
DAV: 21 -0.242868499693E+04 0.48336E-04 -0.17388E-06 1356 0.387E-03 0.128E-01
DAV: 22 -0.242868498377E+04 0.13162E-04 -0.14345E-06 1023 0.253E-03 0.126E-01
DAV: 23 -0.242868475017E+04 0.23360E-03 -0.71773E-05 2031 0.119E-02 0.105E-01
DAV: 24 -0.242868422557E+04 0.52459E-03 -0.16581E-04 2076 0.318E-02 0.897E-02
DAV: 25 -0.242868431632E+04 -0.90747E-04 -0.14374E-03 2004 0.417E-02 0.129E-01
DAV: 26 -0.242868482056E+04 -0.50424E-03 -0.11609E-04 2193 0.471E-02 0.981E-02
DAV: 27 -0.242868511588E+04 -0.29531E-03 -0.29587E-04 2049 0.314E-02 0.101E-01
DAV: 28 -0.242868534579E+04 -0.22992E-03 -0.21102E-04 2211 0.263E-02 0.114E-01
DAV: 29 -0.242868549477E+04 -0.14898E-03 -0.32768E-06 1482 0.189E-02 0.106E-01
DAV: 30 -0.242868571029E+04 -0.21551E-03 -0.11522E-04 1995 0.206E-02 0.120E-01
DAV: 31 -0.242868590036E+04 -0.19008E-03 -0.11488E-04 2004 0.191E-02 0.138E-01
DAV: 32 -0.242868585176E+04 0.48605E-04 -0.31047E-05 1653 0.751E-03 0.142E-01
DAV: 33 -0.242868590415E+04 -0.52394E-04 -0.77457E-07 1014 0.389E-03 0.144E-01
DAV: 34 -0.242868638253E+04 -0.47837E-03 -0.15674E-04 2391 0.352E-02 0.170E-01
DAV: 35 -0.242868656726E+04 -0.18474E-03 -0.22895E-04 1986 0.184E-02 0.191E-01
DAV: 36 -0.242868682922E+04 -0.26196E-03 -0.17925E-05 1833 0.212E-02 0.195E-01
DAV: 37 -0.242868684751E+04 -0.18291E-04 -0.56672E-05 1869 0.658E-03 0.203E-01
DAV: 38 -0.242868667271E+04 0.17480E-03 -0.30530E-06 1473 0.126E-02 0.201E-01
DAV: 39 -0.242868642954E+04 0.24317E-03 -0.74293E-05 1878 0.173E-02 0.190E-01
DAV: 40 -0.242868567693E+04 0.75261E-03 -0.21941E-04 2571 0.594E-02 0.173E-01
DAV: 41 -0.242868513487E+04 0.54206E-03 -0.66663E-04 2292 0.570E-02 0.163E-01
DAV: 42 -0.242868514970E+04 -0.14824E-04 -0.46357E-04 1932 0.215E-02 0.143E-01
DAV: 43 -0.242868511852E+04 0.31176E-04 -0.38672E-06 1482 0.450E-03 0.146E-01
DAV: 44 -0.242868465580E+04 0.46273E-03 -0.62416E-05 2220 0.412E-02 0.163E-01
DAV: 45 -0.242868502282E+04 -0.36702E-03 -0.45124E-05 2112 0.330E-02 0.140E-01
DAV: 46 -0.242868531920E+04 -0.29638E-03 -0.80211E-05 2112 0.308E-02 0.128E-01
DAV: 47 -0.242868558018E+04 -0.26098E-03 -0.11612E-04 2139 0.288E-02 0.122E-01
DAV: 48 -0.242868566909E+04 -0.88902E-04 -0.12255E-04 1968 0.127E-02 0.131E-01
DAV: 49 -0.242868568568E+04 -0.16593E-04 -0.64266E-06 1185 0.342E-03 0.131E-01
DAV: 50 -0.242868572331E+04 -0.37632E-04 -0.10122E-06 1320 0.429E-03 0.129E-01
DAV: 51 -0.242868607240E+04 -0.34909E-03 -0.52399E-05 2139 0.354E-02 0.124E-01
DAV: 52 -0.242868653048E+04 -0.45809E-03 -0.29136E-04 2238 0.394E-02 0.140E-01
DAV: 53 -0.242868665410E+04 -0.12362E-03 -0.23013E-04 2004 0.169E-02 0.154E-01
DAV: 54 -0.242868664185E+04 0.12254E-04 -0.11171E-05 1203 0.333E-03 0.155E-01
DAV: 55 -0.242868665282E+04 -0.10972E-04 -0.70441E-07 1005 0.164E-03 0.154E-01
DAV: 56 -0.242868669259E+04 -0.39769E-04 -0.43400E-07 1158 0.308E-03 0.155E-01
DAV: 57 -0.242868688174E+04 -0.18915E-03 -0.81191E-06 1527 0.150E-02 0.155E-01
DAV: 58 -0.242868667595E+04 0.20578E-03 -0.54158E-06 1509 0.153E-02 0.155E-01
DAV: 59 -0.242868680068E+04 -0.12473E-03 0.28369E-07 1392 0.957E-03 0.155E-01
DAV: 60 -0.242868677040E+04 0.30276E-04 -0.22788E-06 1005 0.287E-03 0.157E-01
DAV: 61 -0.242868662158E+04 0.14882E-03 -0.14417E-06 1347 0.113E-02 0.156E-01
DAV: 62 -0.242869432087E+04 -0.76993E-02 -0.43731E-03 2544 0.351E-01 0.214E-01
DAV: 63 -0.242869504230E+04 -0.72143E-03 -0.69484E-03 1923 0.581E-02 0.255E-01
DAV: 64 -0.242869556265E+04 -0.52035E-03 -0.11828E-04 2121 0.167E-02 0.262E-01
DAV: 65 -0.242869466333E+04 0.89931E-03 -0.36202E-05 1887 0.233E-02 0.254E-01
DAV: 66 -0.242869354570E+04 0.11176E-02 -0.12532E-04 2121 0.316E-02 0.240E-01
DAV: 67 -0.242868615535E+04 0.73903E-02 -0.45058E-03 2796 0.290E-01 0.142E-01
DAV: 68 -0.242868617062E+04 -0.15266E-04 -0.84326E-03 1977 0.866E-02 0.798E-02
DAV: 69 -0.242868477595E+04 0.13947E-02 -0.99939E-04 3003 0.134E-01 0.868E-02
DAV: 70 -0.242868485119E+04 -0.75241E-04 -0.14211E-03 2004 0.295E-02 0.752E-02
DAV: 71 -0.242868348796E+04 0.13632E-02 -0.29244E-04 2634 0.947E-02 0.128E-01
DAV: 72 -0.242868423126E+04 -0.74330E-03 -0.11145E-04 2328 0.488E-02 0.866E-02
DAV: 73 -0.242868492598E+04 -0.69472E-03 -0.25015E-04 2535 0.633E-02 0.640E-02
DAV: 74 -0.242868572410E+04 -0.79812E-03 -0.64866E-04 2355 0.875E-02 0.625E-02
DAV: 75 -0.242868629425E+04 -0.57016E-03 -0.11168E-03 2049 0.563E-02 0.801E-02
DAV: 76 -0.242868662463E+04 -0.33038E-03 -0.42048E-04 2247 0.325E-02 0.905E-02
DAV: 77 -0.242868558113E+04 0.10435E-02 -0.37561E-04 2562 0.882E-02 0.877E-02
DAV: 78 -0.242868591380E+04 -0.33268E-03 -0.22187E-04 1959 0.291E-02 0.744E-02
DAV: 79 -0.242868630532E+04 -0.39152E-03 -0.65155E-05 2112 0.352E-02 0.780E-02
DAV: 80 -0.242868668475E+04 -0.37943E-03 -0.15350E-04 2148 0.319E-02 0.859E-02
DAV: 81 -0.242868647388E+04 0.21087E-03 -0.71949E-05 1959 0.179E-02 0.860E-02
DAV: 82 -0.242868680499E+04 -0.33112E-03 -0.49188E-06 1527 0.256E-02 0.889E-02
DAV: 83 -0.242868660628E+04 0.19871E-03 -0.11196E-05 1581 0.150E-02 0.894E-02
DAV: 84 -0.242868657249E+04 0.33792E-04 -0.52877E-06 1383 0.329E-03 0.911E-02
DAV: 85 -0.242868654240E+04 0.30087E-04 -0.13890E-06 1059 0.264E-03 0.912E-02
DAV: 86 -0.242868652273E+04 0.19672E-04 -0.12633E-06 1059 0.204E-03 0.904E-02
DAV: 87 -0.242868643015E+04 0.92575E-04 -0.13879E-06 1455 0.752E-03 0.892E-02
DAV: 88 -0.242868640325E+04 0.26903E-04 -0.84209E-06 1167 0.328E-03 0.870E-02
DAV: 89 -0.242868639229E+04 0.10959E-04 -0.16131E-06 960 0.168E-03 0.865E-02
DAV: 90 -0.242868639445E+04 -0.21568E-05 -0.44597E-07 915 0.672E-04
63 F= -.24286864E+04 E0= -.24286964E+04 d E =-.856417E-03
curvature: -1.52 expect dE=-0.288E-02 dE for cont linesearch -0.239E-03
ZBRENT: interpolating
opt : 0.3714 next Energy= -2428.686439 (dE=-0.901E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868646440E+04 -0.72105E-04 -0.48785E-03 1704 0.834E-02 0.888E-02
DAV: 2 -0.242868581717E+04 0.64722E-03 -0.80903E-04 2769 0.590E-02 0.637E-02
DAV: 3 -0.242868544722E+04 0.36995E-03 -0.11956E-03 2157 0.479E-02 0.631E-02
DAV: 4 -0.242868498224E+04 0.46498E-03 -0.39274E-04 2283 0.492E-02 0.527E-02
DAV: 5 -0.242868523416E+04 -0.25192E-03 -0.32664E-04 2004 0.257E-02 0.558E-02
DAV: 6 -0.242868599379E+04 -0.75963E-03 -0.45861E-04 2670 0.844E-02 0.571E-02
DAV: 7 -0.242868590764E+04 0.86152E-04 -0.42376E-04 1914 0.209E-02 0.570E-02
DAV: 8 -0.242868598099E+04 -0.73351E-04 -0.43030E-05 1887 0.805E-03 0.591E-02
DAV: 9 -0.242868566403E+04 0.31696E-03 -0.24539E-03 2058 0.753E-02 0.170E-01
DAV: 10 -0.242868871420E+04 -0.30502E-02 -0.37867E-03 2958 0.160E-01 0.305E-01
DAV: 11 -0.242868667770E+04 0.20365E-02 -0.17353E-03 2499 0.128E-01 0.305E-01
DAV: 12 -0.242867889489E+04 0.77828E-02 -0.24191E-02 2778 0.348E-01 0.261E-01
DAV: 13 -0.242868525536E+04 -0.63605E-02 -0.15944E-02 2670 0.343E-01 0.599E-02
DAV: 14 -0.242868697839E+04 -0.17230E-02 -0.95036E-03 2058 0.108E-01 0.140E-01
DAV: 15 -0.242868764895E+04 -0.67056E-03 -0.92242E-04 2319 0.562E-02 0.155E-01
DAV: 16 -0.242868902174E+04 -0.13728E-02 -0.70558E-04 2805 0.751E-02 0.204E-01
DAV: 17 -0.242868852767E+04 0.49407E-03 -0.55996E-04 2013 0.326E-02 0.215E-01
DAV: 18 -0.242868836864E+04 0.15904E-03 -0.96466E-05 2004 0.115E-02 0.200E-01
DAV: 19 -0.242868835027E+04 0.18368E-04 -0.74113E-06 1113 0.301E-03 0.197E-01
DAV: 20 -0.242868824878E+04 0.10148E-03 -0.26409E-06 1302 0.519E-03 0.194E-01
DAV: 21 -0.242868838177E+04 -0.13299E-03 -0.30232E-06 1302 0.609E-03 0.196E-01
DAV: 22 -0.242868478647E+04 0.35953E-02 -0.28896E-03 3111 0.246E-01 0.145E-01
DAV: 23 -0.242868474828E+04 0.38195E-04 -0.78607E-03 1995 0.947E-02 0.127E-01
DAV: 24 -0.242868489019E+04 -0.14191E-03 -0.64202E-04 1887 0.281E-02 0.132E-01
DAV: 25 -0.242868480698E+04 0.83210E-04 -0.10359E-05 1590 0.866E-03 0.132E-01
DAV: 26 -0.242868479255E+04 0.14429E-04 -0.11715E-05 1248 0.333E-03 0.132E-01
DAV: 27 -0.242868444872E+04 0.34383E-03 -0.14117E-04 2490 0.384E-02 0.144E-01
DAV: 28 -0.242868510415E+04 -0.65543E-03 -0.28552E-04 2634 0.736E-02 0.119E-01
DAV: 29 -0.242868594926E+04 -0.84511E-03 -0.17986E-03 2751 0.112E-01 0.101E-01
DAV: 30 -0.242868646275E+04 -0.51349E-03 -0.21505E-03 2031 0.559E-02 0.123E-01
DAV: 31 -0.242868638717E+04 0.75579E-04 -0.18475E-04 2004 0.157E-02 0.124E-01
DAV: 32 -0.242868612468E+04 0.26249E-03 -0.27952E-05 1779 0.215E-02 0.119E-01
DAV: 33 -0.242868560977E+04 0.51491E-03 -0.22746E-04 2319 0.462E-02 0.106E-01
DAV: 34 -0.242868521665E+04 0.39312E-03 -0.48446E-04 2310 0.445E-02 0.909E-02
DAV: 35 -0.242868522408E+04 -0.74359E-05 -0.25024E-04 1896 0.156E-02 0.888E-02
DAV: 36 -0.242868515101E+04 0.73072E-04 -0.19074E-06 1428 0.718E-03 0.911E-02
DAV: 37 -0.242868514270E+04 0.83120E-05 -0.44715E-06 1131 0.197E-03
64 F= -.24286851E+04 E0= -.24286976E+04 d E =0.395335E-03
curvature: -0.29 expect dE=-0.855E-03 dE for cont linesearch -0.485E-06
trial: gam= 0.73602 g(F)= 0.299E-02 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.192E+00)
search vector abs. value= 0.101E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868542349E+04 -0.27248E-03 -0.27945E-02 1704 0.202E-01 0.103E-01
DAV: 2 -0.242868486696E+04 0.55653E-03 -0.13037E-03 2310 0.652E-02 0.786E-02
DAV: 3 -0.242868439492E+04 0.47203E-03 -0.99480E-04 2076 0.476E-02 0.839E-02
DAV: 4 -0.242868443456E+04 -0.39633E-04 -0.20883E-04 1914 0.149E-02 0.876E-02
DAV: 5 -0.242868445508E+04 -0.20518E-04 -0.33152E-06 1185 0.322E-03 0.863E-02
DAV: 6 -0.242868562208E+04 -0.11670E-02 -0.12338E-03 3030 0.121E-01 0.117E-01
DAV: 7 -0.242868685220E+04 -0.12301E-02 -0.39441E-03 2265 0.109E-01 0.202E-01
DAV: 8 -0.242868680086E+04 0.51339E-04 -0.12760E-03 1941 0.369E-02 0.226E-01
DAV: 9 -0.242868661721E+04 0.18365E-03 -0.68503E-05 1941 0.159E-02 0.217E-01
DAV: 10 -0.242868478605E+04 0.18312E-02 -0.16034E-03 3030 0.145E-01 0.140E-01
DAV: 11 -0.242868691956E+04 -0.21335E-02 -0.12546E-03 2958 0.171E-01 0.212E-01
DAV: 12 -0.242868824734E+04 -0.13278E-02 -0.25295E-03 2508 0.886E-02 0.271E-01
DAV: 13 -0.242868851805E+04 -0.27071E-03 -0.80070E-04 1977 0.294E-02 0.297E-01
DAV: 14 -0.242868748479E+04 0.10333E-02 -0.14235E-04 2490 0.600E-02 0.261E-01
DAV: 15 -0.242868523465E+04 0.22501E-02 -0.22479E-03 2742 0.167E-01 0.181E-01
DAV: 16 -0.242868406960E+04 0.11650E-02 -0.40996E-03 2112 0.120E-01 0.194E-01
DAV: 17 -0.242868308687E+04 0.98273E-03 -0.23438E-03 2292 0.765E-02 0.190E-01
DAV: 18 -0.242868296551E+04 0.12137E-03 -0.35059E-04 2031 0.188E-02 0.188E-01
DAV: 19 -0.242868305179E+04 -0.86279E-04 -0.86490E-06 1239 0.507E-03 0.180E-01
DAV: 20 -0.242868318929E+04 -0.13750E-03 -0.12203E-05 1446 0.684E-03 0.168E-01
DAV: 21 -0.242868358864E+04 -0.39936E-03 -0.89619E-05 2076 0.206E-02 0.131E-01
DAV: 22 -0.242868382712E+04 -0.23848E-03 -0.45772E-05 1932 0.128E-02 0.119E-01
DAV: 23 -0.242868383163E+04 -0.45050E-05 -0.18768E-05 1419 0.459E-03
65 F= -.24286838E+04 E0= -.24287015E+04 d E =0.131107E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.001311 1 .order -0.000529 -0.000594 -0.000465
step: 0.7669(harm= 0.8860) dis= 0.00197 next Energy= -2428.686515 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868412978E+04 -0.30266E-03 -0.25168E-01 1704 0.605E-01 0.170E-01
DAV: 2 -0.242868284983E+04 0.12799E-02 -0.63529E-03 2112 0.114E-01 0.186E-01
DAV: 3 -0.242868304025E+04 -0.19042E-03 -0.10580E-03 1914 0.317E-02 0.170E-01
DAV: 4 -0.242868326753E+04 -0.22729E-03 -0.52739E-04 2121 0.236E-02 0.170E-01
DAV: 5 -0.242868353192E+04 -0.26439E-03 -0.10842E-03 2004 0.298E-02 0.194E-01
DAV: 6 -0.242868593150E+04 -0.23996E-02 -0.57095E-03 2184 0.101E-01 0.314E-01
DAV: 7 -0.242868708892E+04 -0.11574E-02 -0.20669E-03 2058 0.676E-02 0.383E-01
DAV: 8 -0.242868749555E+04 -0.40663E-03 -0.35986E-04 2193 0.374E-02 0.387E-01
DAV: 9 -0.242868763976E+04 -0.14421E-03 -0.12569E-04 2031 0.247E-02 0.382E-01
DAV: 10 -0.242868781071E+04 -0.17094E-03 -0.42490E-05 2112 0.349E-02 0.365E-01
DAV: 11 -0.242868819766E+04 -0.38695E-03 -0.30140E-04 2202 0.740E-02 0.324E-01
DAV: 12 -0.242868901550E+04 -0.81784E-03 -0.98251E-04 2238 0.683E-02 0.337E-01
DAV: 13 -0.242868875893E+04 0.25658E-03 -0.51040E-04 1932 0.239E-02 0.342E-01
DAV: 14 -0.242868869377E+04 0.65152E-04 -0.64458E-05 2004 0.119E-02 0.314E-01
DAV: 15 -0.242868813831E+04 0.55547E-03 -0.96398E-05 2247 0.273E-02 0.285E-01
DAV: 16 -0.242868705738E+04 0.10809E-02 -0.95178E-04 2445 0.667E-02 0.207E-01
DAV: 17 -0.242868649564E+04 0.56173E-03 -0.29829E-04 2148 0.686E-02 0.219E-01
DAV: 18 -0.242868450799E+04 0.19877E-02 -0.55842E-03 2292 0.155E-01 0.112E-01
DAV: 19 -0.242868269930E+04 0.18087E-02 -0.47118E-03 2175 0.123E-01 0.195E-01
DAV: 20 -0.242868301899E+04 -0.31969E-03 -0.13085E-03 1923 0.364E-02 0.203E-01
DAV: 21 -0.242868283921E+04 0.17978E-03 -0.17189E-05 1671 0.710E-03 0.207E-01
DAV: 22 -0.242868262794E+04 0.21127E-03 -0.64160E-06 1428 0.592E-03 0.208E-01
DAV: 23 -0.242868238963E+04 0.23831E-03 -0.70073E-05 1932 0.110E-02 0.208E-01
DAV: 24 -0.242868187812E+04 0.51151E-03 -0.23088E-05 1590 0.164E-02 0.228E-01
DAV: 25 -0.242868188684E+04 -0.87250E-05 -0.24495E-05 1608 0.509E-03
66 F= -.24286819E+04 E0= -.24287062E+04 d E =0.325586E-02
curvature: -1.41 expect dE=-0.234E-01 dE for cont linesearch -0.130E-05
trial: gam= 4.80475 g(F)= 0.166E-01 g(S)= 0.000E+00 ort =-0.968E-04 (trialstep = 0.125E-01)
search vector abs. value= 0.250E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868210236E+04 -0.22424E-03 -0.27668E-03 1752 0.633E-02 0.221E-01
DAV: 2 -0.242867544658E+04 0.66558E-02 -0.66870E-03 2796 0.135E-01 0.321E-01
DAV: 3 -0.242868100528E+04 -0.55587E-02 -0.36913E-03 2436 0.102E-01 0.290E-01
DAV: 4 -0.242868328920E+04 -0.22839E-02 -0.73430E-03 2787 0.120E-01 0.157E-01
DAV: 5 -0.242868583267E+04 -0.25435E-02 -0.29812E-03 2427 0.169E-01 0.150E-01
DAV: 6 -0.242868780887E+04 -0.19762E-02 -0.46874E-03 2067 0.120E-01 0.189E-01
DAV: 7 -0.242868800880E+04 -0.19993E-03 -0.15102E-03 1932 0.397E-02 0.208E-01
DAV: 8 -0.242868781552E+04 0.19329E-03 -0.12926E-05 1581 0.130E-02 0.203E-01
DAV: 9 -0.242869011486E+04 -0.22993E-02 -0.31852E-03 2886 0.136E-01 0.337E-01
DAV: 10 -0.242868989896E+04 0.21590E-03 -0.14100E-03 1941 0.382E-02 0.342E-01
DAV: 11 -0.242869022146E+04 -0.32250E-03 -0.87211E-05 2076 0.147E-02 0.370E-01
DAV: 12 -0.242869061474E+04 -0.39328E-03 -0.25430E-04 1977 0.175E-02 0.420E-01
DAV: 13 -0.242869226691E+04 -0.16522E-02 -0.15716E-03 2040 0.449E-02 0.584E-01
DAV: 14 -0.242869358418E+04 -0.13173E-02 -0.77864E-04 2040 0.296E-02 0.688E-01
DAV: 15 -0.242869497353E+04 -0.13893E-02 -0.41608E-04 2076 0.228E-02 0.789E-01
DAV: 16 -0.242870520466E+04 -0.10231E-01 -0.10667E-02 2031 0.113E-01 0.132E+00
DAV: 17 -0.242870726766E+04 -0.20630E-02 -0.13591E-03 2031 0.377E-02 0.138E+00
DAV: 18 -0.242869953406E+04 0.77336E-02 -0.34737E-03 2067 0.949E-02 0.106E+00
DAV: 19 -0.242869627447E+04 0.32596E-02 -0.30128E-03 2031 0.646E-02 0.896E-01
DAV: 20 -0.242869541281E+04 0.86166E-03 -0.17468E-04 2553 0.479E-02 0.850E-01
DAV: 21 -0.242869288481E+04 0.25280E-02 -0.18472E-03 2040 0.846E-02 0.665E-01
DAV: 22 -0.242869381202E+04 -0.92721E-03 -0.12613E-03 2166 0.558E-02 0.674E-01
DAV: 23 -0.242869394124E+04 -0.12922E-03 -0.38624E-04 1905 0.203E-02 0.701E-01
DAV: 24 -0.242869372288E+04 0.21836E-03 -0.24829E-06 1338 0.678E-03 0.696E-01
DAV: 25 -0.242868806231E+04 0.56606E-02 -0.44653E-03 2895 0.176E-01 0.473E-01
DAV: 26 -0.242868602760E+04 0.20347E-02 -0.10557E-02 2040 0.144E-01 0.246E-01
DAV: 27 -0.242868538211E+04 0.64549E-03 -0.24124E-03 2184 0.706E-02 0.174E-01
DAV: 28 -0.242868409544E+04 0.12867E-02 -0.10351E-03 2796 0.836E-02 0.192E-01
DAV: 29 -0.242868422832E+04 -0.13288E-03 -0.68507E-04 1914 0.264E-02 0.180E-01
DAV: 30 -0.242868431502E+04 -0.86702E-04 -0.33981E-05 1788 0.784E-03 0.183E-01
DAV: 31 -0.242868425916E+04 0.55861E-04 -0.40839E-06 1095 0.371E-03 0.186E-01
DAV: 32 -0.242868425898E+04 0.17829E-06 -0.99036E-07 996 0.105E-03
67 F= -.24286843E+04 E0= -.24287031E+04 d E =-.237214E-02
trial-energy change: -0.002372 1 .order -0.000164 -0.000201 -0.000127
step: 0.0337(harm= 0.0337) dis= 0.00055 next Energy= -2428.682159 (dE=-0.272E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868442172E+04 -0.16256E-03 -0.80604E-03 1734 0.108E-01 0.181E-01
DAV: 2 -0.242868194526E+04 0.24765E-02 -0.23779E-03 2841 0.984E-02 0.218E-01
DAV: 3 -0.242868378306E+04 -0.18378E-02 -0.98286E-04 2211 0.576E-02 0.173E-01
DAV: 4 -0.242868507834E+04 -0.12953E-02 -0.48577E-03 2715 0.879E-02 0.134E-01
DAV: 5 -0.242868574155E+04 -0.66321E-03 -0.16442E-03 2202 0.710E-02 0.999E-02
DAV: 6 -0.242868620412E+04 -0.46257E-03 -0.59200E-04 2247 0.547E-02 0.970E-02
DAV: 7 -0.242868645702E+04 -0.25290E-03 -0.41033E-04 2031 0.344E-02 0.105E-01
DAV: 8 -0.242868662946E+04 -0.17244E-03 -0.49886E-05 2058 0.244E-02 0.102E-01
DAV: 9 -0.242868690053E+04 -0.27108E-03 -0.81089E-05 2202 0.351E-02 0.102E-01
DAV: 10 -0.242868761093E+04 -0.71039E-03 -0.34329E-04 2535 0.758E-02 0.117E-01
DAV: 11 -0.242868596750E+04 0.16434E-02 -0.10520E-03 2670 0.165E-01 0.112E-01
DAV: 12 -0.242868592707E+04 0.40423E-04 -0.13207E-03 1959 0.289E-02 0.921E-02
DAV: 13 -0.242868412775E+04 0.17993E-02 -0.62249E-04 2742 0.126E-01 0.179E-01
DAV: 14 -0.242868550969E+04 -0.13819E-02 -0.38608E-04 2409 0.884E-02 0.916E-02
DAV: 15 -0.242868500552E+04 0.50418E-03 -0.13397E-04 2715 0.450E-02 0.104E-01
DAV: 16 -0.242868507606E+04 -0.70539E-04 -0.37479E-04 1914 0.190E-02 0.857E-02
DAV: 17 -0.242868504177E+04 0.34284E-04 -0.18843E-05 1536 0.509E-03 0.892E-02
DAV: 18 -0.242868547453E+04 -0.43276E-03 -0.47915E-05 2220 0.382E-02 0.674E-02
DAV: 19 -0.242868598120E+04 -0.50667E-03 -0.33883E-04 2436 0.613E-02 0.493E-02
DAV: 20 -0.242868623496E+04 -0.25376E-03 -0.56367E-04 2049 0.351E-02 0.528E-02
DAV: 21 -0.242868639224E+04 -0.15728E-03 -0.12140E-04 2193 0.228E-02 0.559E-02
DAV: 22 -0.242868640324E+04 -0.10996E-04 -0.52150E-05 1860 0.742E-03 0.602E-02
DAV: 23 -0.242868640471E+04 -0.14687E-05 -0.62655E-07 1050 0.865E-04
68 F= -.24286864E+04 E0= -.24286980E+04 d E =-.451787E-02
curvature: -0.26 expect dE=-0.156E-02 dE for cont linesearch -0.122E-06
trial: gam= 0.06654 g(F)= 0.598E-02 g(S)= 0.000E+00 ort =-0.342E-03 (trialstep = 0.167E-01)
search vector abs. value= 0.704E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868649611E+04 -0.92869E-04 -0.23391E-04 1761 0.184E-02 0.631E-02
DAV: 2 -0.242868620963E+04 0.28648E-03 -0.38531E-04 2508 0.388E-02 0.510E-02
DAV: 3 -0.242868604470E+04 0.16492E-03 -0.41775E-04 2058 0.270E-02 0.485E-02
DAV: 4 -0.242868583348E+04 0.21122E-03 -0.81881E-05 2193 0.258E-02 0.487E-02
DAV: 5 -0.242868649301E+04 -0.65953E-03 -0.33224E-04 2535 0.820E-02 0.461E-02
DAV: 6 -0.242868797569E+04 -0.14827E-02 -0.27337E-03 2544 0.166E-01 0.900E-02
DAV: 7 -0.242868598094E+04 0.19948E-02 -0.23948E-03 2562 0.211E-01 0.715E-02
DAV: 8 -0.242868511627E+04 0.86467E-03 -0.32094E-03 2472 0.987E-02 0.890E-02
DAV: 9 -0.242868551997E+04 -0.40370E-03 -0.64798E-04 1950 0.345E-02 0.670E-02
DAV: 10 -0.242868604358E+04 -0.52362E-03 -0.39283E-04 2742 0.666E-02 0.470E-02
DAV: 11 -0.242868606160E+04 -0.18017E-04 -0.35803E-04 1905 0.157E-02 0.583E-02
DAV: 12 -0.242868659279E+04 -0.53119E-03 -0.21384E-04 2652 0.711E-02 0.586E-02
DAV: 13 -0.242868725326E+04 -0.66047E-03 -0.10153E-03 2364 0.798E-02 0.807E-02
DAV: 14 -0.242868777407E+04 -0.52081E-03 -0.12232E-03 2022 0.525E-02 0.122E-01
DAV: 15 -0.242868775673E+04 0.17332E-04 -0.23797E-04 1914 0.152E-02 0.132E-01
DAV: 16 -0.242868777508E+04 -0.18341E-04 -0.25779E-06 1140 0.237E-03 0.131E-01
DAV: 17 -0.242868772590E+04 0.49172E-04 -0.35183E-07 1023 0.386E-03 0.129E-01
DAV: 18 -0.242868796126E+04 -0.23536E-03 -0.27406E-05 1833 0.207E-02 0.122E-01
DAV: 19 -0.242868822607E+04 -0.26480E-03 -0.64723E-05 2049 0.206E-02 0.127E-01
DAV: 20 -0.242868791063E+04 0.31543E-03 -0.23895E-05 1833 0.227E-02 0.122E-01
DAV: 21 -0.242868800541E+04 -0.94772E-04 -0.50018E-06 1311 0.720E-03 0.122E-01
DAV: 22 -0.242868797465E+04 0.30758E-04 -0.40632E-06 969 0.305E-03 0.122E-01
DAV: 23 -0.242868792230E+04 0.52352E-04 -0.25727E-06 1230 0.429E-03 0.121E-01
DAV: 24 -0.242868789824E+04 0.24062E-04 -0.38216E-06 960 0.276E-03 0.119E-01
DAV: 25 -0.242868784054E+04 0.57695E-04 -0.98787E-07 1311 0.472E-03 0.118E-01
DAV: 26 -0.242868787644E+04 -0.35903E-04 -0.11177E-06 1050 0.280E-03 0.117E-01
DAV: 27 -0.242868796991E+04 -0.93464E-04 -0.11383E-06 1293 0.718E-03 0.119E-01
DAV: 28 -0.242868756785E+04 0.40205E-03 -0.19323E-05 1851 0.316E-02 0.110E-01
DAV: 29 -0.242868695670E+04 0.61115E-03 -0.35020E-04 2373 0.586E-02 0.956E-02
DAV: 30 -0.242868637226E+04 0.58445E-03 -0.72625E-04 2364 0.724E-02 0.827E-02
DAV: 31 -0.242868629435E+04 0.77910E-04 -0.85918E-04 2022 0.344E-02 0.587E-02
DAV: 32 -0.242868623310E+04 0.61246E-04 -0.38451E-05 1770 0.108E-02 0.593E-02
DAV: 33 -0.242868615851E+04 0.74592E-04 -0.15328E-05 1572 0.105E-02 0.604E-02
DAV: 34 -0.242868611698E+04 0.41523E-04 -0.20677E-05 1653 0.724E-03 0.588E-02
DAV: 35 -0.242868610725E+04 0.97390E-05 -0.36301E-06 1032 0.245E-03
69 F= -.24286861E+04 E0= -.24286990E+04 d E =0.297463E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.000297 1 .order -0.000097 -0.000099 -0.000095
step: 0.0668(harm= 0.4002) dis= 0.00020 next Energy= -2428.687596 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868636039E+04 -0.24341E-03 -0.20985E-03 1752 0.551E-02 0.615E-02
DAV: 2 -0.242868604902E+04 0.31138E-03 -0.43056E-04 2589 0.394E-02 0.590E-02
DAV: 3 -0.242868595708E+04 0.91936E-04 -0.26954E-04 2022 0.180E-02 0.545E-02
DAV: 4 -0.242868587810E+04 0.78978E-04 -0.12651E-05 1545 0.832E-03 0.563E-02
DAV: 5 -0.242868671595E+04 -0.83785E-03 -0.46169E-04 2553 0.101E-01 0.517E-02
DAV: 6 -0.242868757086E+04 -0.85491E-03 -0.20544E-03 2301 0.105E-01 0.748E-02
DAV: 7 -0.242868694173E+04 0.62912E-03 -0.10398E-03 2076 0.802E-02 0.668E-02
DAV: 8 -0.242868684259E+04 0.99145E-04 -0.34422E-04 2058 0.202E-02 0.573E-02
DAV: 9 -0.242868623160E+04 0.61099E-03 -0.26516E-04 2886 0.768E-02 0.670E-02
DAV: 10 -0.242868411725E+04 0.21143E-02 -0.18737E-03 2553 0.149E-01 0.155E-01
DAV: 11 -0.242868559256E+04 -0.14753E-02 -0.13054E-03 2076 0.861E-02 0.823E-02
DAV: 12 -0.242868560322E+04 -0.10664E-04 -0.24214E-04 1995 0.147E-02 0.845E-02
DAV: 13 -0.242868551805E+04 0.85173E-04 -0.30885E-05 1689 0.116E-02 0.921E-02
DAV: 14 -0.242868580158E+04 -0.28353E-03 -0.55504E-05 2202 0.309E-02 0.727E-02
DAV: 15 -0.242868630928E+04 -0.50771E-03 -0.70900E-04 2607 0.742E-02 0.509E-02
DAV: 16 -0.242868646926E+04 -0.15998E-03 -0.72319E-04 1986 0.272E-02 0.650E-02
DAV: 17 -0.242868662906E+04 -0.15980E-03 -0.19931E-05 1878 0.208E-02 0.639E-02
DAV: 18 -0.242868674897E+04 -0.11991E-03 -0.62521E-05 1995 0.168E-02 0.622E-02
DAV: 19 -0.242868703872E+04 -0.28975E-03 -0.54924E-05 2130 0.385E-02 0.625E-02
DAV: 20 -0.242868715887E+04 -0.12014E-03 -0.23972E-04 2022 0.180E-02 0.738E-02
DAV: 21 -0.242868716632E+04 -0.74539E-05 -0.27983E-05 1446 0.530E-03
70 F= -.24286872E+04 E0= -.24286978E+04 d E =-.761612E-03
curvature: -0.06 expect dE=-0.239E-03 dE for cont linesearch -0.192E-03
ZBRENT: increasing intervall
opt : 0.1671 next Energy= -2428.687565 (dE=-0.116E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868753504E+04 -0.37618E-03 -0.83811E-03 1734 0.110E-01 0.850E-02
DAV: 2 -0.242868719026E+04 0.34479E-03 -0.10815E-03 2571 0.544E-02 0.581E-02
DAV: 3 -0.242868702449E+04 0.16576E-03 -0.93202E-04 2031 0.354E-02 0.502E-02
DAV: 4 -0.242868680892E+04 0.21557E-03 -0.16649E-04 2139 0.287E-02 0.400E-02
DAV: 5 -0.242868672232E+04 0.86603E-04 -0.15653E-04 2022 0.171E-02 0.405E-02
DAV: 6 -0.242868680344E+04 -0.81120E-04 -0.23731E-05 1752 0.118E-02 0.394E-02
DAV: 7 -0.242868725879E+04 -0.45535E-03 -0.61066E-04 2652 0.713E-02 0.564E-02
DAV: 8 -0.242868822710E+04 -0.96832E-03 -0.43279E-03 1986 0.785E-02 0.228E-01
DAV: 9 -0.242868820593E+04 0.21176E-04 -0.42506E-04 2013 0.271E-02 0.268E-01
DAV: 10 -0.242868770077E+04 0.50516E-03 -0.21196E-04 2364 0.697E-02 0.293E-01
DAV: 11 -0.242868678543E+04 0.91533E-03 -0.96511E-04 2319 0.878E-02 0.309E-01
DAV: 12 -0.242868769103E+04 -0.90559E-03 -0.26410E-03 2238 0.173E-01 0.110E-01
DAV: 13 -0.242868852468E+04 -0.83366E-03 -0.21922E-03 2184 0.820E-02 0.810E-02
DAV: 14 -0.242868846672E+04 0.57969E-04 -0.61843E-04 1914 0.270E-02 0.843E-02
DAV: 15 -0.242868904629E+04 -0.57958E-03 -0.10382E-04 2526 0.425E-02 0.962E-02
DAV: 16 -0.242868961680E+04 -0.57051E-03 -0.32009E-04 2301 0.389E-02 0.115E-01
DAV: 17 -0.242868913537E+04 0.48143E-03 -0.29762E-04 2067 0.337E-02 0.126E-01
DAV: 18 -0.242868949287E+04 -0.35750E-03 -0.32827E-05 1815 0.219E-02 0.150E-01
DAV: 19 -0.242868936083E+04 0.13204E-03 -0.36003E-04 2049 0.235E-02 0.216E-01
DAV: 20 -0.242868927187E+04 0.88960E-04 -0.28607E-05 1770 0.788E-03 0.210E-01
DAV: 21 -0.242868957187E+04 -0.29999E-03 -0.15423E-05 1707 0.161E-02 0.232E-01
DAV: 22 -0.242868883528E+04 0.73658E-03 -0.74826E-05 2157 0.420E-02 0.189E-01
DAV: 23 -0.242868871467E+04 0.12061E-03 -0.17434E-04 1950 0.143E-02 0.181E-01
DAV: 24 -0.242868818890E+04 0.52578E-03 -0.66747E-05 2157 0.418E-02 0.162E-01
DAV: 25 -0.242868781297E+04 0.37593E-03 -0.28445E-04 2193 0.396E-02 0.155E-01
DAV: 26 -0.242868697779E+04 0.83518E-03 -0.92268E-04 2562 0.898E-02 0.957E-02
DAV: 27 -0.242868706643E+04 -0.88641E-04 -0.11472E-03 1932 0.317E-02 0.634E-02
DAV: 28 -0.242868694147E+04 0.12496E-03 -0.98652E-06 1581 0.164E-02 0.636E-02
DAV: 29 -0.242868686082E+04 0.80645E-04 -0.41451E-05 1860 0.119E-02 0.657E-02
DAV: 30 -0.242868679951E+04 0.61310E-04 -0.26471E-05 1779 0.973E-03 0.642E-02
DAV: 31 -0.242868679767E+04 0.18420E-05 -0.10257E-05 1158 0.338E-03
71 F= -.24286868E+04 E0= -.24286996E+04 d E =-.392964E-03
curvature: -0.12 expect dE=-0.229E-03 dE for cont linesearch -0.182E-03
ZBRENT: increasing intervall
opt : 0.3676 next Energy= -2428.687140 (dE=-0.735E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868708393E+04 -0.28442E-03 -0.33578E-02 1716 0.220E-01 0.942E-02
DAV: 2 -0.242868687061E+04 0.21333E-03 -0.18407E-03 2220 0.553E-02 0.722E-02
DAV: 3 -0.242868664867E+04 0.22194E-03 -0.74813E-04 2040 0.316E-02 0.636E-02
DAV: 4 -0.242868645183E+04 0.19684E-03 -0.13509E-04 2058 0.219E-02 0.631E-02
DAV: 5 -0.242868678818E+04 -0.33635E-03 -0.88687E-05 2229 0.308E-02 0.552E-02
DAV: 6 -0.242868733140E+04 -0.54322E-03 -0.69296E-04 2535 0.780E-02 0.530E-02
DAV: 7 -0.242868801496E+04 -0.68356E-03 -0.15049E-03 2382 0.924E-02 0.701E-02
DAV: 8 -0.242868841121E+04 -0.39625E-03 -0.13485E-03 2040 0.451E-02 0.966E-02
DAV: 9 -0.242868849374E+04 -0.82532E-04 -0.74258E-05 1977 0.111E-02 0.984E-02
DAV: 10 -0.242868769978E+04 0.79396E-03 -0.29336E-04 2337 0.777E-02 0.105E-01
DAV: 11 -0.242868502450E+04 0.26753E-02 -0.29723E-03 2499 0.209E-01 0.193E-01
DAV: 12 -0.242868709552E+04 -0.20710E-02 -0.18822E-03 2202 0.143E-01 0.644E-02
DAV: 13 -0.242868801253E+04 -0.91701E-03 -0.16083E-03 2724 0.108E-01 0.755E-02
DAV: 14 -0.242868859790E+04 -0.58537E-03 -0.12095E-03 2076 0.574E-02 0.101E-01
DAV: 15 -0.242868982808E+04 -0.12302E-02 -0.38484E-04 2580 0.947E-02 0.125E-01
DAV: 16 -0.242869046507E+04 -0.63699E-03 -0.13761E-03 1995 0.444E-02 0.160E-01
DAV: 17 -0.242869100325E+04 -0.53818E-03 -0.11269E-04 2121 0.310E-02 0.174E-01
DAV: 18 -0.242869034594E+04 0.65731E-03 -0.16019E-04 2130 0.342E-02 0.174E-01
DAV: 19 -0.242869010042E+04 0.24552E-03 -0.10377E-04 2157 0.158E-02 0.166E-01
DAV: 20 -0.242869013661E+04 -0.36187E-04 -0.30221E-05 1671 0.552E-03 0.161E-01
DAV: 21 -0.242868974047E+04 0.39614E-03 -0.12428E-05 1644 0.231E-02 0.157E-01
DAV: 22 -0.242868820373E+04 0.15367E-02 -0.71997E-04 2697 0.110E-01 0.131E-01
DAV: 23 -0.242868736588E+04 0.83785E-03 -0.20207E-03 2337 0.100E-01 0.112E-01
DAV: 24 -0.242868721354E+04 0.15234E-03 -0.16152E-03 2049 0.536E-02 0.791E-02
DAV: 25 -0.242868702378E+04 0.18976E-03 -0.99619E-05 2103 0.282E-02 0.832E-02
DAV: 26 -0.242868698690E+04 0.36880E-04 -0.12447E-04 1977 0.127E-02 0.752E-02
DAV: 27 -0.242868690405E+04 0.82854E-04 -0.17535E-06 1455 0.975E-03 0.796E-02
DAV: 28 -0.242868703947E+04 -0.13542E-03 -0.23563E-06 1509 0.158E-02 0.720E-02
DAV: 29 -0.242868717361E+04 -0.13415E-03 -0.29621E-05 1815 0.171E-02 0.681E-02
DAV: 30 -0.242868780551E+04 -0.63189E-03 -0.31863E-04 2652 0.886E-02 0.627E-02
DAV: 31 -0.242868809648E+04 -0.29097E-03 -0.90937E-04 2022 0.352E-02 0.836E-02
DAV: 32 -0.242868894219E+04 -0.84572E-03 -0.26724E-04 2652 0.809E-02 0.103E-01
DAV: 33 -0.242868905205E+04 -0.10985E-03 -0.58556E-04 1950 0.190E-02 0.122E-01
DAV: 34 -0.242868956258E+04 -0.51053E-03 -0.52662E-05 2130 0.358E-02 0.133E-01
DAV: 35 -0.242868913159E+04 0.43099E-03 -0.31627E-05 1986 0.289E-02 0.128E-01
DAV: 36 -0.242868889350E+04 0.23809E-03 -0.44727E-05 1860 0.181E-02 0.123E-01
DAV: 37 -0.242868872838E+04 0.16512E-03 -0.55897E-05 1986 0.148E-02 0.116E-01
DAV: 38 -0.242868793418E+04 0.79420E-03 -0.19348E-04 2580 0.721E-02 0.102E-01
DAV: 39 -0.242868661237E+04 0.13218E-02 -0.15569E-03 2499 0.142E-01 0.114E-01
DAV: 40 -0.242868653947E+04 0.72901E-04 -0.27593E-03 2022 0.544E-02 0.869E-02
DAV: 41 -0.242868651700E+04 0.22475E-04 -0.15787E-04 2004 0.132E-02 0.835E-02
DAV: 42 -0.242868642997E+04 0.87023E-04 -0.54830E-06 1401 0.811E-03 0.882E-02
DAV: 43 -0.242868587795E+04 0.55202E-03 -0.84647E-05 2292 0.410E-02 0.119E-01
DAV: 44 -0.242868504945E+04 0.82850E-03 -0.30213E-04 2247 0.465E-02 0.161E-01
DAV: 45 -0.242868514508E+04 -0.95629E-04 -0.26793E-04 1905 0.152E-02 0.145E-01
DAV: 46 -0.242868516556E+04 -0.20484E-04 -0.43837E-06 1284 0.247E-03 0.143E-01
DAV: 47 -0.242868514848E+04 0.17088E-04 -0.82847E-07 996 0.126E-03 0.144E-01
DAV: 48 -0.242868514384E+04 0.46322E-05 -0.37877E-07 978 0.585E-04
72 F= -.24286851E+04 E0= -.24287047E+04 d E =0.126086E-02
curvature: -0.22 expect dE=-0.114E-02 dE for cont linesearch -0.213E-05
trial: gam= 0.97074 g(F)= 0.508E-02 g(S)= 0.000E+00 ort = 0.258E-03 (trialstep = 0.500E-01)
search vector abs. value= 0.122E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868539795E+04 -0.24947E-03 -0.26597E-03 1734 0.594E-02 0.137E-01
DAV: 2 -0.242868303456E+04 0.23634E-02 -0.25135E-03 2868 0.888E-02 0.216E-01
DAV: 3 -0.242868567614E+04 -0.26416E-02 -0.15736E-03 2634 0.825E-02 0.178E-01
DAV: 4 -0.242868660434E+04 -0.92820E-03 -0.51020E-03 2706 0.995E-02 0.753E-02
DAV: 5 -0.242868708955E+04 -0.48521E-03 -0.14682E-03 2022 0.550E-02 0.869E-02
DAV: 6 -0.242868709127E+04 -0.17180E-05 -0.34959E-04 1914 0.191E-02 0.103E-01
DAV: 7 -0.242868713404E+04 -0.42768E-04 -0.43350E-06 1347 0.672E-03 0.101E-01
DAV: 8 -0.242868764166E+04 -0.50762E-03 -0.21431E-04 2616 0.784E-02 0.108E-01
DAV: 9 -0.242868850712E+04 -0.86547E-03 -0.11143E-03 2445 0.113E-01 0.133E-01
DAV: 10 -0.242868773532E+04 0.77181E-03 -0.87962E-04 2292 0.954E-02 0.145E-01
DAV: 11 -0.242868752565E+04 0.20966E-03 -0.42788E-04 2202 0.321E-02 0.138E-01
DAV: 12 -0.242868715823E+04 0.36743E-03 -0.15195E-04 2634 0.483E-02 0.129E-01
DAV: 13 -0.242868575938E+04 0.13988E-02 -0.65905E-04 2661 0.120E-01 0.171E-01
DAV: 14 -0.242868484026E+04 0.91912E-03 -0.22515E-03 2067 0.685E-02 0.196E-01
DAV: 15 -0.242868553611E+04 -0.69585E-03 -0.50281E-04 2076 0.376E-02 0.146E-01
DAV: 16 -0.242868567117E+04 -0.13507E-03 -0.80004E-05 2004 0.132E-02 0.132E-01
DAV: 17 -0.242868699105E+04 -0.13199E-02 -0.67960E-04 2778 0.136E-01 0.699E-02
DAV: 18 -0.242868693768E+04 0.53369E-04 -0.66221E-04 1950 0.354E-02 0.833E-02
DAV: 19 -0.242868669126E+04 0.24642E-03 -0.52658E-05 1905 0.309E-02 0.876E-02
DAV: 20 -0.242868676803E+04 -0.76774E-04 -0.12692E-04 1959 0.126E-02 0.722E-02
DAV: 21 -0.242868683496E+04 -0.66930E-04 -0.31856E-06 1401 0.796E-03 0.672E-02
DAV: 22 -0.242868705404E+04 -0.21908E-03 -0.37082E-05 1968 0.285E-02 0.545E-02
DAV: 23 -0.242868725975E+04 -0.20571E-03 -0.11429E-04 2130 0.299E-02 0.443E-02
DAV: 24 -0.242868732063E+04 -0.60878E-04 -0.14728E-04 1977 0.130E-02 0.488E-02
DAV: 25 -0.242868732184E+04 -0.12060E-05 -0.69476E-06 1140 0.260E-03
73 F= -.24286873E+04 E0= -.24286994E+04 d E =-.217800E-02
trial-energy change: -0.002178 1 .order -0.000146 -0.000267 -0.000025
step: 0.0501(harm= 0.0552) dis= 0.00037 next Energy= -2428.687322 (dE=-0.218E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868731901E+04 0.16253E-05 -0.60051E-07 978 0.888E-04 0.502E-02
DAV: 2 -0.242868710607E+04 0.21294E-03 -0.26695E-04 2310 0.303E-02 0.446E-02
DAV: 3 -0.242868700444E+04 0.10162E-03 -0.21165E-04 2013 0.176E-02 0.415E-02
DAV: 4 -0.242868694261E+04 0.61833E-04 -0.38718E-05 1914 0.104E-02 0.410E-02
DAV: 5 -0.242868697227E+04 -0.29660E-04 -0.10572E-05 1338 0.444E-03 0.399E-02
DAV: 6 -0.242868772123E+04 -0.74896E-03 -0.73567E-04 2778 0.116E-01 0.550E-02
DAV: 7 -0.242868821869E+04 -0.49746E-03 -0.18071E-03 2022 0.566E-02 0.787E-02
DAV: 8 -0.242868730528E+04 0.91341E-03 -0.81607E-04 2256 0.107E-01 0.747E-02
DAV: 9 -0.242868571700E+04 0.15883E-02 -0.25565E-03 2364 0.151E-01 0.127E-01
DAV: 10 -0.242868763287E+04 -0.19159E-02 -0.16821E-03 2517 0.202E-01 0.462E-02
DAV: 11 -0.242868895017E+04 -0.13173E-02 -0.30685E-03 2418 0.133E-01 0.795E-02
DAV: 12 -0.242868857713E+04 0.37304E-03 -0.10143E-03 1995 0.493E-02 0.879E-02
DAV: 13 -0.242868844316E+04 0.13396E-03 -0.12181E-04 2175 0.181E-02 0.812E-02
DAV: 14 -0.242868836509E+04 0.78078E-04 -0.52002E-05 1977 0.113E-02 0.736E-02
DAV: 15 -0.242868840907E+04 -0.43989E-04 -0.81445E-06 1284 0.493E-03 0.726E-02
DAV: 16 -0.242868816265E+04 0.24643E-03 -0.95686E-06 1680 0.280E-02 0.669E-02
DAV: 17 -0.242868731355E+04 0.84910E-03 -0.10395E-03 2985 0.122E-01 0.679E-02
DAV: 18 -0.242868744747E+04 -0.13392E-03 -0.14771E-03 1932 0.320E-02 0.854E-02
DAV: 19 -0.242868745346E+04 -0.59902E-05 -0.16454E-05 1545 0.472E-03
74 F= -.24286875E+04 E0= -.24286995E+04 d E =-.230962E-02
curvature: -0.00 expect dE=-0.473E-05 dE for cont linesearch -0.445E-07
ZBRENT: increasing intervall
opt : 0.0503 next Energy= -2428.687454 (dE=-0.231E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868738769E+04 0.59779E-04 -0.18491E-06 1473 0.107E-02 0.852E-02
DAV: 2 -0.242868710330E+04 0.28439E-03 -0.69625E-04 2175 0.309E-02 0.509E-02
DAV: 3 -0.242868692073E+04 0.18257E-03 -0.53656E-04 2157 0.261E-02 0.537E-02
DAV: 4 -0.242868675078E+04 0.16995E-03 -0.17768E-04 2121 0.219E-02 0.484E-02
DAV: 5 -0.242868722937E+04 -0.47859E-03 -0.19633E-04 2454 0.628E-02 0.460E-02
DAV: 6 -0.242868769561E+04 -0.46624E-03 -0.95828E-04 2382 0.756E-02 0.527E-02
DAV: 7 -0.242868807766E+04 -0.38205E-03 -0.10082E-03 2031 0.495E-02 0.700E-02
DAV: 8 -0.242868805100E+04 0.26660E-04 -0.26965E-04 1959 0.166E-02 0.757E-02
DAV: 9 -0.242868801171E+04 0.39289E-04 -0.58411E-06 1401 0.590E-03 0.737E-02
DAV: 10 -0.242868692457E+04 0.10871E-02 -0.71159E-04 2985 0.140E-01 0.891E-02
DAV: 11 -0.242868639264E+04 0.53193E-03 -0.22504E-03 2094 0.768E-02 0.925E-02
DAV: 12 -0.242868641125E+04 -0.18608E-04 -0.84849E-04 1923 0.294E-02 0.100E-01
DAV: 13 -0.242868649177E+04 -0.80523E-04 -0.68102E-06 1464 0.797E-03 0.963E-02
DAV: 14 -0.242868652574E+04 -0.33963E-04 -0.88301E-06 1293 0.433E-03 0.946E-02
DAV: 15 -0.242868651878E+04 0.69558E-05 -0.25119E-06 987 0.173E-03
75 F= -.24286865E+04 E0= -.24287019E+04 d E =-.137494E-02
curvature: -0.00 expect dE=-0.102E-04 dE for cont linesearch -0.201E-05
ZBRENT: increasing intervall
opt : 0.0507 next Energy= -2428.686520 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868652773E+04 -0.19967E-05 -0.38229E-07 978 0.992E-04 0.940E-02
DAV: 2 -0.242868589673E+04 0.63101E-03 -0.43944E-04 2562 0.432E-02 0.935E-02
DAV: 3 -0.242868605171E+04 -0.15498E-03 -0.16044E-04 1950 0.135E-02 0.872E-02
DAV: 4 -0.242868628555E+04 -0.23384E-03 -0.39269E-04 2319 0.240E-02 0.815E-02
DAV: 5 -0.242868660015E+04 -0.31460E-03 -0.77432E-04 2004 0.342E-02 0.931E-02
DAV: 6 -0.242868714071E+04 -0.54056E-03 -0.60589E-04 2490 0.536E-02 0.107E-01
DAV: 7 -0.242868759058E+04 -0.44988E-03 -0.59514E-04 2166 0.618E-02 0.118E-01
DAV: 8 -0.242868752845E+04 0.62134E-04 -0.53407E-04 1968 0.264E-02 0.142E-01
DAV: 9 -0.242868758265E+04 -0.54198E-04 -0.10910E-05 1329 0.677E-03 0.143E-01
DAV: 10 -0.242868767700E+04 -0.94352E-04 -0.17793E-05 1527 0.119E-02 0.151E-01
DAV: 11 -0.242868790823E+04 -0.23123E-03 -0.55478E-05 2085 0.290E-02 0.162E-01
DAV: 12 -0.242868864344E+04 -0.73521E-03 -0.42294E-04 2715 0.814E-02 0.192E-01
DAV: 13 -0.242868763444E+04 0.10090E-02 -0.56621E-04 2616 0.100E-01 0.179E-01
DAV: 14 -0.242868767777E+04 -0.43329E-04 -0.31146E-04 1896 0.120E-02 0.164E-01
DAV: 15 -0.242868768331E+04 -0.55478E-05 -0.55017E-06 1410 0.275E-03
76 F= -.24286877E+04 E0= -.24286994E+04 d E =-.253947E-02
curvature: -0.00 expect dE=-0.755E-05 dE for cont linesearch -0.208E-07
trial: gam= 0.20720 g(F)= 0.194E-02 g(S)= 0.000E+00 ort = 0.255E-03 (trialstep = 0.502E-01)
search vector abs. value= 0.257E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868712421E+04 0.55355E-03 -0.82715E-04 2175 0.748E-02 0.171E-01
DAV: 2 -0.242868651700E+04 0.60721E-03 -0.46750E-03 2058 0.871E-02 0.964E-02
DAV: 3 -0.242868604184E+04 0.47516E-03 -0.19986E-03 2040 0.479E-02 0.116E-01
DAV: 4 -0.242868566126E+04 0.38058E-03 -0.48737E-04 2076 0.288E-02 0.110E-01
DAV: 5 -0.242868617865E+04 -0.51739E-03 -0.11452E-04 2184 0.304E-02 0.844E-02
DAV: 6 -0.242868709979E+04 -0.92113E-03 -0.14897E-03 2706 0.114E-01 0.520E-02
DAV: 7 -0.242868732101E+04 -0.22122E-03 -0.15423E-03 1932 0.335E-02 0.713E-02
DAV: 8 -0.242868747191E+04 -0.15090E-03 -0.38215E-05 1932 0.217E-02 0.589E-02
DAV: 9 -0.242868790211E+04 -0.43019E-03 -0.27269E-04 2184 0.552E-02 0.727E-02
DAV: 10 -0.242868663369E+04 0.12684E-02 -0.77401E-04 2391 0.145E-01 0.104E-01
DAV: 11 -0.242868592640E+04 0.70729E-03 -0.13592E-03 2094 0.622E-02 0.156E-01
DAV: 12 -0.242868529035E+04 0.63606E-03 -0.50124E-04 2220 0.444E-02 0.201E-01
DAV: 13 -0.242868541160E+04 -0.12125E-03 -0.27551E-04 1914 0.169E-02 0.180E-01
DAV: 14 -0.242868650384E+04 -0.10922E-02 -0.29641E-04 2310 0.790E-02 0.894E-02
DAV: 15 -0.242868686778E+04 -0.36394E-03 -0.50807E-04 2013 0.392E-02 0.610E-02
DAV: 16 -0.242868717074E+04 -0.30296E-03 -0.22981E-04 2247 0.409E-02 0.507E-02
DAV: 17 -0.242868732366E+04 -0.15292E-03 -0.23913E-04 2022 0.246E-02 0.541E-02
DAV: 18 -0.242868739749E+04 -0.73831E-04 -0.19209E-05 1617 0.117E-02 0.532E-02
DAV: 19 -0.242868751990E+04 -0.12241E-03 -0.19804E-05 1743 0.187E-02 0.501E-02
DAV: 20 -0.242868759595E+04 -0.76046E-04 -0.43904E-05 1914 0.121E-02 0.500E-02
DAV: 21 -0.242868760374E+04 -0.77936E-05 -0.21405E-05 1374 0.484E-03
77 F= -.24286876E+04 E0= -.24286990E+04 d E =0.795710E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.000080 1 .order -0.000091 -0.000100 -0.000083
step: 0.2007(harm= 0.2891) dis= 0.00045 next Energy= -2428.687971 (dE=-0.288E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868777684E+04 -0.18089E-03 -0.69498E-03 1734 0.997E-02 0.611E-02
DAV: 2 -0.242868757950E+04 0.19734E-03 -0.49879E-04 2490 0.378E-02 0.478E-02
DAV: 3 -0.242868745115E+04 0.12835E-03 -0.38566E-04 2067 0.256E-02 0.431E-02
DAV: 4 -0.242868724744E+04 0.20371E-03 -0.83368E-05 2139 0.286E-02 0.406E-02
DAV: 5 -0.242868757199E+04 -0.32455E-03 -0.12464E-04 2400 0.434E-02 0.369E-02
DAV: 6 -0.242868817379E+04 -0.60179E-03 -0.92775E-04 2598 0.971E-02 0.509E-02
DAV: 7 -0.242868771858E+04 0.45521E-03 -0.42478E-04 2346 0.706E-02 0.507E-02
DAV: 8 -0.242868590646E+04 0.18121E-02 -0.25914E-03 2967 0.180E-01 0.112E-01
DAV: 9 -0.242868766152E+04 -0.17551E-02 -0.14416E-03 2976 0.184E-01 0.348E-02
DAV: 10 -0.242868849107E+04 -0.82955E-03 -0.26790E-03 2481 0.997E-02 0.705E-02
DAV: 11 -0.242868953018E+04 -0.10391E-02 -0.15745E-03 2319 0.939E-02 0.116E-01
DAV: 12 -0.242868977119E+04 -0.24101E-03 -0.13152E-03 1932 0.361E-02 0.148E-01
DAV: 13 -0.242868975986E+04 0.11325E-04 -0.20246E-05 1689 0.452E-03 0.150E-01
DAV: 14 -0.242868976247E+04 -0.26035E-05 -0.18540E-06 1086 0.134E-03
78 F= -.24286898E+04 E0= -.24286988E+04 d E =-.207915E-02
curvature: -0.16 expect dE=-0.464E-03 dE for cont linesearch -0.320E-04
ZBRENT: increasing intervall
opt : 0.5018 next Energy= -2428.689697 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868981785E+04 -0.57986E-04 -0.27769E-02 1752 0.200E-01 0.163E-01
DAV: 2 -0.242868871725E+04 0.11006E-02 -0.31436E-03 2706 0.987E-02 0.910E-02
DAV: 3 -0.242868843697E+04 0.28027E-03 -0.34880E-03 2040 0.651E-02 0.846E-02
DAV: 4 -0.242868817074E+04 0.26623E-03 -0.90057E-04 2112 0.376E-02 0.428E-02
DAV: 5 -0.242868793616E+04 0.23458E-03 -0.19075E-04 2013 0.301E-02 0.321E-02
DAV: 6 -0.242868740222E+04 0.53394E-03 -0.24601E-04 2499 0.718E-02 0.400E-02
DAV: 7 -0.242868755405E+04 -0.15183E-03 -0.31804E-04 1905 0.214E-02 0.367E-02
DAV: 8 -0.242868761035E+04 -0.56301E-04 -0.15943E-05 1599 0.103E-02 0.358E-02
DAV: 9 -0.242868793860E+04 -0.32825E-03 -0.16366E-04 2463 0.541E-02 0.291E-02
DAV: 10 -0.242868947356E+04 -0.15350E-02 -0.28906E-03 2598 0.165E-01 0.119E-01
DAV: 11 -0.242868944559E+04 0.27973E-04 -0.28225E-03 1923 0.497E-02 0.162E-01
DAV: 12 -0.242868945278E+04 -0.71896E-05 -0.90947E-05 2004 0.918E-03
79 F= -.24286895E+04 E0= -.24286987E+04 d E =-.176946E-02
curvature: 0.33 expect dE= 0.155E-02 dE for cont linesearch 0.101E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3347 next Energy= -2428.689810 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868946971E+04 -0.24123E-04 -0.85606E-03 1752 0.111E-01 0.158E-01
DAV: 2 -0.242868853391E+04 0.93580E-03 -0.23131E-03 2670 0.873E-02 0.918E-02
DAV: 3 -0.242868829791E+04 0.23600E-03 -0.28833E-03 2049 0.602E-02 0.834E-02
DAV: 4 -0.242868805567E+04 0.24223E-03 -0.86663E-04 2166 0.362E-02 0.396E-02
DAV: 5 -0.242868783273E+04 0.22295E-03 -0.16330E-04 1986 0.301E-02 0.311E-02
DAV: 6 -0.242868738936E+04 0.44337E-03 -0.21140E-04 2589 0.606E-02 0.392E-02
DAV: 7 -0.242868821495E+04 -0.82559E-03 -0.37403E-04 2697 0.121E-01 0.371E-02
DAV: 8 -0.242868874713E+04 -0.53217E-03 -0.12572E-03 2256 0.619E-02 0.604E-02
DAV: 9 -0.242868756149E+04 0.11856E-02 -0.98954E-04 2553 0.142E-01 0.612E-02
DAV: 10 -0.242868631878E+04 0.12427E-02 -0.30477E-03 2499 0.138E-01 0.913E-02
DAV: 11 -0.242868581926E+04 0.49952E-03 -0.26598E-03 2067 0.650E-02 0.115E-01
DAV: 12 -0.242868586779E+04 -0.48527E-04 -0.33181E-04 1878 0.177E-02 0.118E-01
DAV: 13 -0.242868448588E+04 0.13819E-02 -0.17717E-04 2427 0.576E-02 0.183E-01
DAV: 14 -0.242868492730E+04 -0.44142E-03 -0.13918E-04 1959 0.174E-02 0.162E-01
DAV: 15 -0.242868504918E+04 -0.12188E-03 -0.35496E-05 1869 0.139E-02 0.163E-01
DAV: 16 -0.242868625628E+04 -0.12071E-02 -0.28042E-04 2562 0.667E-02 0.110E-01
DAV: 17 -0.242868725150E+04 -0.99521E-03 -0.11720E-03 2463 0.113E-01 0.887E-02
DAV: 18 -0.242868758759E+04 -0.33609E-03 -0.17606E-03 2004 0.431E-02 0.719E-02
DAV: 19 -0.242868759067E+04 -0.30839E-05 -0.88150E-05 1977 0.935E-03
80 F= -.24286876E+04 E0= -.24287000E+04 d E =0.926424E-04
curvature: -0.15 expect dE=-0.156E-03 dE for cont linesearch -0.554E-06
trial: gam= 0.52885 g(F)= 0.101E-02 g(S)= 0.000E+00 ort = 0.959E-04 (trialstep = 0.107E+00)
search vector abs. value= 0.183E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868797555E+04 -0.38796E-03 -0.14924E-03 2058 0.657E-02 0.758E-02
DAV: 2 -0.242868782004E+04 0.15551E-03 -0.46812E-04 2013 0.299E-02 0.417E-02
DAV: 3 -0.242868760832E+04 0.21172E-03 -0.12858E-04 2211 0.321E-02 0.391E-02
DAV: 4 -0.242868754788E+04 0.60436E-04 -0.18373E-04 2031 0.167E-02 0.375E-02
DAV: 5 -0.242868753678E+04 0.11098E-04 -0.48169E-05 1509 0.644E-03 0.410E-02
DAV: 6 -0.242868760015E+04 -0.63369E-04 -0.37283E-04 1932 0.227E-02 0.741E-02
DAV: 7 -0.242868764657E+04 -0.46420E-04 -0.28188E-05 1671 0.898E-03 0.713E-02
DAV: 8 -0.242868763794E+04 0.86335E-05 -0.73715E-06 1014 0.336E-03
81 F= -.24286876E+04 E0= -.24287005E+04 d E =-.472676E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000047 1 .order -0.000105 -0.000114 -0.000096
step: 0.4283(harm= 0.6778) dis= 0.00063 next Energy= -2428.687950 (dE=-0.360E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868789973E+04 -0.25316E-03 -0.14684E-02 1704 0.146E-01 0.793E-02
DAV: 2 -0.242868753806E+04 0.36167E-03 -0.61401E-04 2589 0.546E-02 0.587E-02
DAV: 3 -0.242868720817E+04 0.32989E-03 -0.63694E-04 2157 0.451E-02 0.599E-02
DAV: 4 -0.242868727819E+04 -0.70021E-04 -0.25168E-04 1923 0.162E-02 0.583E-02
DAV: 5 -0.242868768515E+04 -0.40696E-03 -0.14939E-04 2382 0.442E-02 0.506E-02
DAV: 6 -0.242868841178E+04 -0.72663E-03 -0.15476E-03 2661 0.115E-01 0.623E-02
DAV: 7 -0.242868892259E+04 -0.51081E-03 -0.23533E-03 2031 0.574E-02 0.109E-01
DAV: 8 -0.242868896374E+04 -0.41150E-04 -0.20332E-04 1932 0.145E-02 0.120E-01
DAV: 9 -0.242868905378E+04 -0.90038E-04 -0.89848E-06 1491 0.913E-03 0.121E-01
DAV: 10 -0.242868862749E+04 0.42629E-03 -0.68670E-05 2103 0.441E-02 0.122E-01
DAV: 11 -0.242868755509E+04 0.10724E-02 -0.99060E-04 2427 0.113E-01 0.133E-01
DAV: 12 -0.242868686911E+04 0.68598E-03 -0.16520E-03 2085 0.770E-02 0.167E-01
DAV: 13 -0.242868718298E+04 -0.31387E-03 -0.82083E-04 1968 0.319E-02 0.120E-01
DAV: 14 -0.242868755253E+04 -0.36955E-03 -0.79184E-05 2067 0.351E-02 0.988E-02
DAV: 15 -0.242868899613E+04 -0.14436E-02 -0.14798E-03 2625 0.205E-01 0.660E-02
DAV: 16 -0.242869042613E+04 -0.14300E-02 -0.50626E-03 2049 0.105E-01 0.117E-01
DAV: 17 -0.242869059682E+04 -0.17070E-03 -0.15679E-03 1905 0.385E-02 0.155E-01
DAV: 18 -0.242869078305E+04 -0.18622E-03 -0.22999E-05 1734 0.123E-02 0.157E-01
DAV: 19 -0.242869091728E+04 -0.13424E-03 -0.29322E-05 1806 0.941E-03 0.161E-01
DAV: 20 -0.242869095134E+04 -0.34054E-04 -0.14667E-05 1239 0.452E-03 0.165E-01
DAV: 21 -0.242869047997E+04 0.47137E-03 -0.20548E-05 1806 0.277E-02 0.159E-01
DAV: 22 -0.242868883479E+04 0.16452E-02 -0.82207E-04 2733 0.122E-01 0.132E-01
DAV: 23 -0.242868940039E+04 -0.56559E-03 -0.78209E-04 2013 0.464E-02 0.103E-01
DAV: 24 -0.242868927908E+04 0.12131E-03 -0.10969E-04 1851 0.149E-02 0.111E-01
DAV: 25 -0.242868861399E+04 0.66509E-03 -0.19316E-04 2616 0.657E-02 0.101E-01
DAV: 26 -0.242868848883E+04 0.12516E-03 -0.57183E-04 2004 0.274E-02 0.904E-02
DAV: 27 -0.242868836281E+04 0.12602E-03 -0.74891E-05 2229 0.198E-02 0.854E-02
DAV: 28 -0.242868833124E+04 0.31567E-04 -0.46143E-05 1950 0.878E-03 0.800E-02
DAV: 29 -0.242868830419E+04 0.27055E-04 -0.17358E-06 1176 0.399E-03 0.803E-02
DAV: 30 -0.242868824091E+04 0.63283E-04 -0.31800E-06 1419 0.864E-03 0.813E-02
DAV: 31 -0.242868809762E+04 0.14329E-03 -0.35625E-05 1905 0.194E-02 0.859E-02
DAV: 32 -0.242868788165E+04 0.21596E-03 -0.74731E-05 2166 0.286E-02 0.946E-02
DAV: 33 -0.242868808042E+04 -0.19877E-03 -0.73948E-05 2067 0.249E-02 0.803E-02
DAV: 34 -0.242868812886E+04 -0.48441E-04 -0.28051E-05 1725 0.697E-03 0.799E-02
DAV: 35 -0.242868824774E+04 -0.11888E-03 -0.49978E-06 1527 0.166E-02 0.774E-02
DAV: 36 -0.242868834470E+04 -0.96961E-04 -0.61282E-05 1896 0.146E-02 0.743E-02
DAV: 37 -0.242868835540E+04 -0.10698E-04 -0.32020E-05 1671 0.572E-03 0.724E-02
DAV: 38 -0.242868847350E+04 -0.11810E-03 -0.60194E-06 1554 0.156E-02 0.678E-02
DAV: 39 -0.242868860070E+04 -0.12720E-03 -0.70619E-05 1986 0.172E-02 0.656E-02
DAV: 40 -0.242868825030E+04 0.35040E-03 -0.76818E-05 2256 0.430E-02 0.689E-02
DAV: 41 -0.242868812687E+04 0.12342E-03 -0.14114E-04 1995 0.188E-02 0.651E-02
DAV: 42 -0.242868809122E+04 0.35659E-04 -0.51304E-05 1950 0.881E-03 0.598E-02
DAV: 43 -0.242868811682E+04 -0.25605E-04 -0.32310E-06 1131 0.387E-03 0.582E-02
DAV: 44 -0.242868805313E+04 0.63694E-04 0.40848E-08 1329 0.820E-03 0.602E-02
DAV: 45 -0.242868801708E+04 0.36046E-04 -0.56343E-06 1365 0.507E-03 0.602E-02
DAV: 46 -0.242868790383E+04 0.11325E-03 -0.43564E-06 1509 0.149E-02 0.628E-02
DAV: 47 -0.242868785057E+04 0.53261E-04 -0.43718E-05 1896 0.892E-03 0.608E-02
DAV: 48 -0.242868785026E+04 0.31551E-06 -0.84307E-06 1095 0.287E-03
82 F= -.24286879E+04 E0= -.24287008E+04 d E =-.259586E-03
curvature: -0.47 expect dE=-0.330E-03 dE for cont linesearch -0.848E-04
ZBRENT: increasing intervall
opt : 1.0709 next Energy= -2428.688012 (dE=-0.422E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868792158E+04 -0.71012E-04 -0.58748E-02 1704 0.293E-01 0.986E-02
DAV: 2 -0.242868752372E+04 0.39786E-03 -0.17912E-03 2166 0.656E-02 0.809E-02
DAV: 3 -0.242868718961E+04 0.33412E-03 -0.81332E-04 2040 0.389E-02 0.811E-02
DAV: 4 -0.242868717671E+04 0.12893E-04 -0.97761E-05 1932 0.104E-02 0.812E-02
DAV: 5 -0.242868717806E+04 -0.13504E-05 -0.16455E-06 1059 0.170E-03
83 F= -.24286872E+04 E0= -.24287037E+04 d E =0.412607E-03
curvature: -0.90 expect dE=-0.316E-02 dE for cont linesearch -0.239E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8927 next Energy= -2428.687198 (dE= 0.393E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868780679E+04 -0.63008E-03 -0.53442E-03 2058 0.110E-01 0.133E-01
DAV: 2 -0.242868729935E+04 0.50744E-03 -0.83130E-04 2094 0.560E-02 0.123E-01
DAV: 3 -0.242868686199E+04 0.43736E-03 -0.66212E-04 2202 0.360E-02 0.112E-01
DAV: 4 -0.242868673476E+04 0.12723E-03 -0.21733E-04 2022 0.170E-02 0.107E-01
DAV: 5 -0.242868661415E+04 0.12061E-03 -0.24997E-05 1635 0.749E-03 0.117E-01
DAV: 6 -0.242868813972E+04 -0.15256E-02 -0.12440E-03 2301 0.992E-02 0.102E-01
DAV: 7 -0.242868886086E+04 -0.72114E-03 -0.24162E-03 2382 0.105E-01 0.105E-01
DAV: 8 -0.242868931692E+04 -0.45606E-03 -0.21198E-03 2058 0.580E-02 0.960E-02
DAV: 9 -0.242868934082E+04 -0.23900E-04 -0.18774E-04 1887 0.131E-02 0.919E-02
DAV: 10 -0.242868923864E+04 0.10218E-03 -0.32484E-06 1446 0.910E-03 0.904E-02
DAV: 11 -0.242868977832E+04 -0.53968E-03 -0.11878E-04 2193 0.399E-02 0.111E-01
DAV: 12 -0.242868880857E+04 0.96975E-03 -0.51734E-04 2301 0.759E-02 0.942E-02
DAV: 13 -0.242868711685E+04 0.16917E-02 -0.20459E-03 2409 0.150E-01 0.175E-01
DAV: 14 -0.242868644862E+04 0.66823E-03 -0.28503E-03 2058 0.676E-02 0.218E-01
DAV: 15 -0.242868634746E+04 0.10116E-03 -0.49306E-04 1986 0.237E-02 0.209E-01
DAV: 16 -0.242868636818E+04 -0.20719E-04 -0.80897E-06 1365 0.328E-03 0.206E-01
DAV: 17 -0.242868662054E+04 -0.25236E-03 -0.42720E-06 1455 0.128E-02 0.197E-01
DAV: 18 -0.242868714822E+04 -0.52768E-03 -0.97686E-05 2112 0.321E-02 0.176E-01
DAV: 19 -0.242868761317E+04 -0.46495E-03 -0.19134E-04 2121 0.396E-02 0.132E-01
DAV: 20 -0.242868838201E+04 -0.76884E-03 -0.49244E-04 2328 0.935E-02 0.729E-02
DAV: 21 -0.242868902309E+04 -0.64108E-03 -0.17742E-03 2049 0.733E-02 0.105E-01
DAV: 22 -0.242868906286E+04 -0.39771E-04 -0.64787E-04 1932 0.252E-02 0.128E-01
DAV: 23 -0.242868907905E+04 -0.16190E-04 -0.68007E-06 1374 0.323E-03 0.127E-01
DAV: 24 -0.242868906439E+04 0.14661E-04 -0.41239E-06 1086 0.284E-03 0.132E-01
DAV: 25 -0.242868912495E+04 -0.60561E-04 -0.13568E-06 1302 0.670E-03 0.129E-01
DAV: 26 -0.242868917375E+04 -0.48803E-04 -0.95430E-06 1437 0.654E-03 0.122E-01
DAV: 27 -0.242868923119E+04 -0.57439E-04 -0.12394E-05 1482 0.739E-03 0.116E-01
DAV: 28 -0.242868923120E+04 -0.81200E-08 -0.76593E-06 1059 0.276E-03
84 F= -.24286892E+04 E0= -.24286996E+04 d E =-.164053E-02
curvature: -0.74 expect dE=-0.126E-02 dE for cont linesearch -0.410E-04
ZBRENT: interpolating
opt : 0.9980 next Energy= -2428.687186 (dE= 0.405E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868927397E+04 -0.42777E-04 -0.15847E-03 1734 0.480E-02 0.115E-01
DAV: 2 -0.242868872985E+04 0.54412E-03 -0.11475E-03 2697 0.616E-02 0.745E-02
DAV: 3 -0.242868847121E+04 0.25865E-03 -0.14750E-03 2103 0.463E-02 0.716E-02
DAV: 4 -0.242868813687E+04 0.33434E-03 -0.44344E-04 2328 0.398E-02 0.487E-02
DAV: 5 -0.242868795407E+04 0.18280E-03 -0.28100E-04 2040 0.263E-02 0.493E-02
DAV: 6 -0.242868800970E+04 -0.55628E-04 -0.81936E-05 1932 0.918E-03 0.533E-02
DAV: 7 -0.242868949309E+04 -0.14834E-02 -0.12523E-03 2850 0.186E-01 0.723E-02
DAV: 8 -0.242868879939E+04 0.69370E-03 -0.77321E-04 2193 0.931E-02 0.611E-02
DAV: 9 -0.242868638853E+04 0.24109E-02 -0.33215E-03 3030 0.209E-01 0.125E-01
DAV: 10 -0.242868945346E+04 -0.30649E-02 -0.35609E-03 3048 0.304E-01 0.798E-02
DAV: 11 -0.242869113575E+04 -0.16823E-02 -0.64770E-03 2040 0.105E-01 0.145E-01
DAV: 12 -0.242869516157E+04 -0.40258E-02 -0.24283E-03 2760 0.187E-01 0.228E-01
DAV: 13 -0.242869191148E+04 0.32501E-02 -0.25824E-03 2112 0.137E-01 0.214E-01
DAV: 14 -0.242869128418E+04 0.62730E-03 -0.10897E-03 2229 0.423E-02 0.183E-01
DAV: 15 -0.242869078489E+04 0.49929E-03 -0.43610E-04 2166 0.356E-02 0.147E-01
DAV: 16 -0.242869090385E+04 -0.11896E-03 -0.12051E-04 1896 0.123E-02 0.142E-01
DAV: 17 -0.242868917470E+04 0.17291E-02 -0.83245E-04 2985 0.124E-01 0.912E-02
DAV: 18 -0.242868801505E+04 0.11597E-02 -0.35081E-03 2454 0.140E-01 0.659E-02
DAV: 19 -0.242868784095E+04 0.17410E-03 -0.31341E-03 2049 0.710E-02 0.871E-02
DAV: 20 -0.242868779573E+04 0.45228E-04 -0.28892E-04 1959 0.180E-02 0.966E-02
DAV: 21 -0.242868776008E+04 0.35644E-04 -0.15158E-05 1509 0.571E-03 0.995E-02
DAV: 22 -0.242868768180E+04 0.78284E-04 -0.19808E-06 1320 0.676E-03 0.100E-01
DAV: 23 -0.242868795067E+04 -0.26887E-03 -0.13874E-05 1716 0.219E-02 0.103E-01
DAV: 24 -0.242868773038E+04 0.22028E-03 0.24703E-06 1536 0.211E-02 0.107E-01
DAV: 25 -0.242868772443E+04 0.59524E-05 -0.10716E-05 1347 0.252E-03
85 F= -.24286877E+04 E0= -.24287027E+04 d E =-.133761E-03
curvature: -0.14 expect dE=-0.356E-03 dE for cont linesearch -0.312E-06
trial: gam= 2.47179 g(F)= 0.246E-02 g(S)= 0.000E+00 ort =-0.628E-04 (trialstep = 0.392E-01)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868833014E+04 -0.59975E-03 -0.13982E-03 2085 0.814E-02 0.106E-01
DAV: 2 -0.242868807953E+04 0.25061E-03 -0.15422E-03 1986 0.435E-02 0.548E-02
DAV: 3 -0.242868772822E+04 0.35131E-03 -0.10873E-04 2292 0.359E-02 0.622E-02
DAV: 4 -0.242868872717E+04 -0.99895E-03 -0.53338E-04 2796 0.112E-01 0.580E-02
DAV: 5 -0.242868920622E+04 -0.47905E-03 -0.13704E-03 2040 0.518E-02 0.785E-02
DAV: 6 -0.242868899034E+04 0.21588E-03 -0.32876E-04 2067 0.297E-02 0.831E-02
DAV: 7 -0.242868857217E+04 0.41816E-03 -0.34797E-04 2436 0.499E-02 0.712E-02
DAV: 8 -0.242868437109E+04 0.42011E-02 -0.45489E-03 3039 0.274E-01 0.265E-01
DAV: 9 -0.242868789518E+04 -0.35241E-02 -0.41466E-03 2571 0.192E-01 0.113E-01
DAV: 10 -0.242868852442E+04 -0.62923E-03 -0.25687E-03 2571 0.855E-02 0.603E-02
DAV: 11 -0.242868857020E+04 -0.45783E-04 -0.74572E-04 1932 0.287E-02 0.611E-02
DAV: 12 -0.242868918325E+04 -0.61305E-03 -0.21689E-04 2679 0.704E-02 0.747E-02
DAV: 13 -0.242868965446E+04 -0.47120E-03 -0.76228E-04 2076 0.480E-02 0.999E-02
DAV: 14 -0.242868971923E+04 -0.64771E-04 -0.32109E-04 1905 0.180E-02 0.117E-01
DAV: 15 -0.242868984037E+04 -0.12114E-03 -0.95067E-06 1563 0.101E-02 0.123E-01
DAV: 16 -0.242868977376E+04 0.66617E-04 -0.14831E-05 1518 0.675E-03 0.127E-01
DAV: 17 -0.242868971755E+04 0.56201E-04 -0.19469E-05 1635 0.841E-03 0.137E-01
DAV: 18 -0.242869002823E+04 -0.31068E-03 -0.13002E-04 2508 0.206E-02 0.168E-01
DAV: 19 -0.242869001633E+04 0.11902E-04 -0.36673E-05 1653 0.621E-03 0.171E-01
DAV: 20 -0.242868998799E+04 0.28338E-04 -0.72816E-07 933 0.251E-03 0.171E-01
DAV: 21 -0.242868988625E+04 0.10174E-03 -0.22144E-06 1347 0.831E-03 0.170E-01
DAV: 22 -0.242868969136E+04 0.19488E-03 -0.25683E-05 1752 0.176E-02 0.169E-01
DAV: 23 -0.242868925488E+04 0.43648E-03 -0.11101E-04 2364 0.411E-02 0.164E-01
DAV: 24 -0.242868921435E+04 0.40530E-04 -0.23278E-04 1950 0.142E-02 0.148E-01
DAV: 25 -0.242868914300E+04 0.71357E-04 -0.24863E-06 1482 0.779E-03 0.148E-01
DAV: 26 -0.242868886335E+04 0.27965E-03 -0.46055E-05 2139 0.295E-02 0.146E-01
DAV: 27 -0.242868858223E+04 0.28112E-03 -0.15555E-04 2238 0.317E-02 0.144E-01
DAV: 28 -0.242868852400E+04 0.58231E-04 -0.16230E-04 1995 0.146E-02 0.133E-01
DAV: 29 -0.242868848710E+04 0.36903E-04 -0.50263E-06 1320 0.532E-03 0.134E-01
DAV: 30 -0.242868845834E+04 0.28758E-04 -0.79258E-06 1194 0.369E-03 0.130E-01
DAV: 31 -0.242868842905E+04 0.29286E-04 -0.54622E-07 1185 0.336E-03 0.130E-01
DAV: 32 -0.242868844370E+04 -0.14648E-04 -0.15588E-06 969 0.216E-03 0.128E-01
DAV: 33 -0.242868839788E+04 0.45821E-04 -0.57867E-07 1329 0.560E-03 0.131E-01
DAV: 34 -0.242868836857E+04 0.29311E-04 -0.10113E-05 1068 0.333E-03 0.124E-01
DAV: 35 -0.242868838528E+04 -0.16707E-04 -0.11264E-06 942 0.221E-03 0.122E-01
DAV: 36 -0.242868855675E+04 -0.17147E-03 -0.13229E-05 1662 0.210E-02 0.111E-01
DAV: 37 -0.242868876254E+04 -0.20579E-03 -0.81437E-05 2103 0.252E-02 0.105E-01
DAV: 38 -0.242868876629E+04 -0.37475E-05 -0.73514E-05 1851 0.746E-03
86 F= -.24286888E+04 E0= -.24287004E+04 d E =-.104185E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001042 1 .order -0.000080 -0.000090 -0.000069
step: 0.1567(harm= 0.1693) dis= 0.00042 next Energy= -2428.687919 (dE=-0.195E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868892876E+04 -0.16622E-03 -0.14438E-02 1704 0.146E-01 0.119E-01
DAV: 2 -0.242868843135E+04 0.49741E-03 -0.16016E-03 2562 0.665E-02 0.751E-02
DAV: 3 -0.242868814636E+04 0.28499E-03 -0.13845E-03 2022 0.475E-02 0.743E-02
DAV: 4 -0.242868784637E+04 0.29998E-03 -0.40798E-04 2247 0.309E-02 0.629E-02
DAV: 5 -0.242868810295E+04 -0.25658E-03 -0.12058E-04 2067 0.215E-02 0.564E-02
DAV: 6 -0.242868925079E+04 -0.11478E-02 -0.18594E-03 2886 0.152E-01 0.678E-02
DAV: 7 -0.242868985400E+04 -0.60320E-03 -0.31232E-03 2013 0.567E-02 0.111E-01
DAV: 8 -0.242868974901E+04 0.10499E-03 -0.23246E-04 2013 0.184E-02 0.122E-01
DAV: 9 -0.242868904425E+04 0.70476E-03 -0.27554E-04 2571 0.662E-02 0.955E-02
DAV: 10 -0.242868787303E+04 0.11712E-02 -0.14871E-03 2526 0.121E-01 0.938E-02
DAV: 11 -0.242868800514E+04 -0.13212E-03 -0.19391E-03 1941 0.398E-02 0.854E-02
DAV: 12 -0.242868801675E+04 -0.11611E-04 -0.21729E-05 1707 0.501E-03 0.842E-02
DAV: 13 -0.242868795668E+04 0.60072E-04 -0.55337E-06 1410 0.937E-03 0.908E-02
DAV: 14 -0.242868805002E+04 -0.93339E-04 -0.62005E-06 1455 0.139E-02 0.809E-02
DAV: 15 -0.242868828596E+04 -0.23594E-03 -0.68396E-04 2103 0.381E-02 0.957E-02
DAV: 16 -0.242868820787E+04 0.78088E-04 -0.18886E-04 2049 0.190E-02 0.119E-01
DAV: 17 -0.242868820849E+04 -0.62046E-06 -0.11602E-05 1383 0.319E-03
87 F= -.24286882E+04 E0= -.24287023E+04 d E =-.484059E-03
curvature: -0.49 expect dE=-0.997E-03 dE for cont linesearch -0.848E-04
ZBRENT: increasing intervall
opt : 0.3918 next Energy= -2428.688510 (dE=-0.785E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868836986E+04 -0.16199E-03 -0.57772E-02 1704 0.292E-01 0.134E-01
DAV: 2 -0.242868765457E+04 0.71529E-03 -0.29606E-03 2256 0.844E-02 0.105E-01
DAV: 3 -0.242868707657E+04 0.57800E-03 -0.15814E-03 2031 0.524E-02 0.111E-01
DAV: 4 -0.242868706965E+04 0.69218E-05 -0.19400E-04 1923 0.146E-02 0.112E-01
DAV: 5 -0.242868711966E+04 -0.50010E-04 -0.48007E-06 1257 0.550E-03 0.108E-01
DAV: 6 -0.242868872542E+04 -0.16058E-02 -0.39531E-03 2652 0.125E-01 0.236E-01
DAV: 7 -0.242868909381E+04 -0.36840E-03 -0.20355E-03 1914 0.445E-02 0.309E-01
DAV: 8 -0.242868899353E+04 0.10028E-03 -0.80816E-05 2040 0.105E-02 0.260E-01
DAV: 9 -0.242868909286E+04 -0.99324E-04 -0.22276E-05 1500 0.573E-03 0.289E-01
DAV: 10 -0.242869033396E+04 -0.12411E-02 -0.14943E-03 1950 0.476E-02 0.515E-01
DAV: 11 -0.242868859759E+04 0.17364E-02 -0.77720E-03 1959 0.101E-01 0.179E-01
DAV: 12 -0.242869252001E+04 -0.39224E-02 -0.19635E-02 1995 0.153E-01 0.100E+00
DAV: 13 -0.242869371447E+04 -0.11945E-02 -0.13827E-03 2013 0.392E-02 0.110E+00
DAV: 14 -0.242869251683E+04 0.11976E-02 -0.29293E-04 1977 0.206E-02 0.982E-01
DAV: 15 -0.242869250448E+04 0.12354E-04 -0.27040E-05 1410 0.537E-03 0.981E-01
DAV: 16 -0.242869379711E+04 -0.12926E-02 -0.49403E-04 1977 0.303E-02 0.112E+00
DAV: 17 -0.242869109689E+04 0.27002E-02 -0.25249E-03 2373 0.781E-02 0.830E-01
DAV: 18 -0.242869045508E+04 0.64181E-03 -0.26003E-03 2049 0.790E-02 0.715E-01
DAV: 19 -0.242869103561E+04 -0.58052E-03 -0.41621E-04 2058 0.256E-02 0.800E-01
DAV: 20 -0.242869123966E+04 -0.20405E-03 -0.20192E-05 1644 0.141E-02 0.824E-01
DAV: 21 -0.242869164396E+04 -0.40430E-03 -0.24656E-04 2265 0.495E-02 0.837E-01
DAV: 22 -0.242869220603E+04 -0.56206E-03 -0.25862E-04 2058 0.193E-02 0.886E-01
DAV: 23 -0.242869102913E+04 0.11769E-02 -0.86878E-04 2049 0.372E-02 0.734E-01
DAV: 24 -0.242869104593E+04 -0.16799E-04 -0.80184E-05 1941 0.907E-03 0.743E-01
DAV: 25 -0.242869108071E+04 -0.34786E-04 -0.66678E-07 1068 0.282E-03 0.746E-01
DAV: 26 -0.242869074627E+04 0.33445E-03 -0.43455E-05 1986 0.173E-02 0.707E-01
DAV: 27 -0.242868953769E+04 0.12086E-02 -0.59614E-04 2508 0.110E-01 0.650E-01
DAV: 28 -0.242868983846E+04 -0.30077E-03 -0.68336E-04 1923 0.268E-02 0.665E-01
DAV: 29 -0.242868913064E+04 0.70782E-03 -0.31419E-04 2121 0.357E-02 0.555E-01
DAV: 30 -0.242868772029E+04 0.14104E-02 -0.84112E-04 2067 0.680E-02 0.388E-01
DAV: 31 -0.242868778235E+04 -0.62064E-04 -0.47294E-04 1941 0.199E-02 0.399E-01
DAV: 32 -0.242868776906E+04 0.13295E-04 -0.10417E-05 1527 0.352E-03 0.393E-01
DAV: 33 -0.242868786097E+04 -0.91908E-04 -0.16693E-06 1284 0.505E-03 0.402E-01
DAV: 34 -0.242868784771E+04 0.13258E-04 -0.16219E-06 978 0.232E-03 0.406E-01
DAV: 35 -0.242868817718E+04 -0.32947E-03 -0.23019E-04 2625 0.377E-02 0.325E-01
DAV: 36 -0.242868872693E+04 -0.54974E-03 -0.10290E-03 2418 0.617E-02 0.206E-01
DAV: 37 -0.242868881361E+04 -0.86690E-04 -0.39498E-04 2022 0.236E-02 0.183E-01
DAV: 38 -0.242868884626E+04 -0.32643E-04 -0.53481E-05 1887 0.847E-03 0.159E-01
DAV: 39 -0.242868893850E+04 -0.92241E-04 -0.75292E-06 1536 0.160E-02 0.138E-01
DAV: 40 -0.242868910273E+04 -0.16423E-03 -0.99749E-05 2148 0.285E-02 0.113E-01
DAV: 41 -0.242868929764E+04 -0.19491E-03 -0.12245E-04 2175 0.264E-02 0.106E-01
DAV: 42 -0.242868939044E+04 -0.92803E-04 -0.13238E-04 1995 0.151E-02 0.110E-01
DAV: 43 -0.242868942074E+04 -0.30302E-04 -0.75595E-06 1302 0.500E-03 0.110E-01
DAV: 44 -0.242868945955E+04 -0.38803E-04 -0.22267E-06 1356 0.536E-03 0.108E-01
DAV: 45 -0.242868962637E+04 -0.16683E-03 -0.18498E-05 1752 0.203E-02 0.105E-01
DAV: 46 -0.242868984007E+04 -0.21370E-03 -0.76108E-05 2067 0.242E-02 0.107E-01
DAV: 47 -0.242869006845E+04 -0.22837E-03 -0.11524E-04 2184 0.253E-02 0.113E-01
DAV: 48 -0.242869004351E+04 0.24936E-04 -0.10333E-04 1914 0.105E-02 0.123E-01
DAV: 49 -0.242869004543E+04 -0.19208E-05 -0.25152E-06 1005 0.167E-03
88 F= -.24286900E+04 E0= -.24287002E+04 d E =-.232100E-02
curvature: -1.73 expect dE=-0.577E-02 dE for cont linesearch -0.351E-04
trial: gam= 1.21875 g(F)= 0.334E-02 g(S)= 0.000E+00 ort = 0.521E-03 (trialstep = 0.599E-01)
search vector abs. value= 0.244E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869024818E+04 -0.20467E-03 -0.72471E-03 1725 0.103E-01 0.128E-01
DAV: 2 -0.242868960134E+04 0.64684E-03 -0.18063E-03 2652 0.721E-02 0.735E-02
DAV: 3 -0.242868937222E+04 0.22912E-03 -0.20327E-03 2040 0.503E-02 0.677E-02
DAV: 4 -0.242868910683E+04 0.26539E-03 -0.53051E-04 2175 0.346E-02 0.438E-02
DAV: 5 -0.242868895921E+04 0.14762E-03 -0.19911E-04 2013 0.221E-02 0.438E-02
DAV: 6 -0.242868895981E+04 -0.59685E-06 -0.53529E-05 1851 0.738E-03
89 F= -.24286890E+04 E0= -.24287021E+04 d E =0.108563E-02
trial-energy change: 0.001086 1 .order -0.000207 -0.000238 -0.000175
step: 0.2259(harm= 0.2259) dis= 0.00085 next Energy= -2428.690494 (dE=-0.449E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868927228E+04 -0.31307E-03 -0.55678E-02 1704 0.286E-01 0.810E-02
DAV: 2 -0.242868892641E+04 0.34587E-03 -0.12093E-03 2094 0.543E-02 0.655E-02
DAV: 3 -0.242868861133E+04 0.31507E-03 -0.35206E-04 2049 0.323E-02 0.709E-02
DAV: 4 -0.242868922241E+04 -0.61108E-03 -0.29819E-04 2337 0.497E-02 0.669E-02
DAV: 5 -0.242869000447E+04 -0.78206E-03 -0.96213E-04 2400 0.957E-02 0.620E-02
DAV: 6 -0.242869103628E+04 -0.10318E-02 -0.21204E-03 2391 0.103E-01 0.903E-02
DAV: 7 -0.242869098848E+04 0.47799E-04 -0.14069E-03 1932 0.374E-02 0.105E-01
DAV: 8 -0.242869090195E+04 0.86527E-04 -0.53608E-05 1941 0.125E-02 0.980E-02
DAV: 9 -0.242868858424E+04 0.23177E-02 -0.17900E-03 3048 0.210E-01 0.124E-01
DAV: 10 -0.242868538973E+04 0.31945E-02 -0.71382E-03 2382 0.173E-01 0.223E-01
DAV: 11 -0.242868581737E+04 -0.42763E-03 -0.40320E-03 1914 0.599E-02 0.226E-01
DAV: 12 -0.242868635952E+04 -0.54215E-03 -0.59818E-05 1977 0.224E-02 0.203E-01
DAV: 13 -0.242868711745E+04 -0.75793E-03 -0.19018E-04 2193 0.360E-02 0.176E-01
DAV: 14 -0.242868664243E+04 0.47502E-03 -0.34995E-04 2040 0.264E-02 0.182E-01
DAV: 15 -0.242868562726E+04 0.10152E-02 -0.16872E-04 2238 0.349E-02 0.218E-01
DAV: 16 -0.242868556117E+04 0.66092E-04 -0.13701E-04 1896 0.108E-02 0.220E-01
DAV: 17 -0.242868555857E+04 0.26000E-05 -0.21447E-06 1122 0.169E-03
90 F= -.24286856E+04 E0= -.24287084E+04 d E =0.448686E-02
curvature: -0.69 expect dE=-0.737E-02 dE for cont linesearch -0.127E-07
trial: gam= 3.48607 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.211E-04 (trialstep = 0.740E-02)
search vector abs. value= 0.307E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868555773E+04 0.34335E-05 -0.13748E-03 1752 0.449E-02 0.223E-01
DAV: 2 -0.242867985925E+04 0.56985E-02 -0.61582E-03 2823 0.132E-01 0.269E-01
DAV: 3 -0.242868265262E+04 -0.27934E-02 -0.19728E-03 2067 0.594E-02 0.266E-01
DAV: 4 -0.242868444896E+04 -0.17963E-02 -0.29038E-03 2751 0.770E-02 0.200E-01
DAV: 5 -0.242868689260E+04 -0.24436E-02 -0.28564E-03 2598 0.204E-01 0.187E-01
DAV: 6 -0.242869223289E+04 -0.53403E-02 -0.79183E-03 2445 0.228E-01 0.266E-01
DAV: 7 -0.242869237198E+04 -0.13909E-03 -0.69893E-03 1914 0.817E-02 0.325E-01
DAV: 8 -0.242869294403E+04 -0.57205E-03 -0.13453E-04 2355 0.224E-02 0.338E-01
DAV: 9 -0.242869280932E+04 0.13470E-03 -0.33585E-05 1626 0.691E-03 0.333E-01
DAV: 10 -0.242871192949E+04 -0.19120E-01 -0.32749E-02 2634 0.360E-01 0.927E-01
DAV: 11 -0.242871352198E+04 -0.15925E-02 -0.14675E-02 1878 0.124E-01 0.109E+00
DAV: 12 -0.242871461284E+04 -0.10909E-02 -0.20296E-04 2283 0.341E-02 0.109E+00
DAV: 13 -0.242871254306E+04 0.20698E-02 -0.18482E-03 2436 0.140E-01 0.102E+00
DAV: 14 -0.242871265095E+04 -0.10788E-03 -0.27946E-03 2013 0.495E-02 0.102E+00
DAV: 15 -0.242870857061E+04 0.40803E-02 -0.54033E-04 2553 0.827E-02 0.963E-01
DAV: 16 -0.242869728220E+04 0.11288E-01 -0.74179E-03 2805 0.241E-01 0.764E-01
DAV: 17 -0.242869229325E+04 0.49890E-02 -0.11614E-02 2094 0.203E-01 0.659E-01
DAV: 18 -0.242869276307E+04 -0.46982E-03 -0.51610E-03 2049 0.907E-02 0.617E-01
DAV: 19 -0.242869247873E+04 0.28434E-03 -0.33375E-03 2229 0.118E-01 0.511E-01
DAV: 20 -0.242869431263E+04 -0.18339E-02 -0.30517E-03 2526 0.178E-01 0.487E-01
DAV: 21 -0.242869594240E+04 -0.16298E-02 -0.46210E-03 2454 0.291E-01 0.492E-01
DAV: 22 -0.242869331932E+04 0.26231E-02 -0.77896E-03 2076 0.166E-01 0.429E-01
DAV: 23 -0.242868673837E+04 0.65810E-02 -0.13669E-02 2805 0.330E-01 0.254E-01
DAV: 24 -0.242868659819E+04 0.14018E-03 -0.14610E-02 2004 0.130E-01 0.225E-01
DAV: 25 -0.242868345448E+04 0.31437E-02 -0.16753E-03 2877 0.112E-01 0.312E-01
DAV: 26 -0.242868581517E+04 -0.23607E-02 -0.41794E-04 2526 0.116E-01 0.228E-01
DAV: 27 -0.242868732581E+04 -0.15106E-02 -0.21031E-03 2562 0.124E-01 0.233E-01
DAV: 28 -0.242868502670E+04 0.22991E-02 -0.22473E-03 2355 0.102E-01 0.243E-01
DAV: 29 -0.242868427809E+04 0.74861E-03 -0.17890E-03 2049 0.508E-02 0.222E-01
DAV: 30 -0.242868418482E+04 0.93267E-04 -0.27284E-04 1986 0.180E-02 0.217E-01
DAV: 31 -0.242868425838E+04 -0.73560E-04 -0.14029E-05 1284 0.548E-03 0.218E-01
DAV: 32 -0.242868617169E+04 -0.19133E-02 -0.17801E-03 2589 0.769E-02 0.210E-01
DAV: 33 -0.242868678794E+04 -0.61625E-03 -0.43566E-04 2076 0.474E-02 0.202E-01
DAV: 34 -0.242868741086E+04 -0.62293E-03 -0.49620E-04 2040 0.346E-02 0.211E-01
DAV: 35 -0.242868801602E+04 -0.60516E-03 -0.12926E-04 2157 0.278E-02 0.213E-01
DAV: 36 -0.242868826075E+04 -0.24473E-03 -0.14268E-04 2013 0.157E-02 0.219E-01
DAV: 37 -0.242868843459E+04 -0.17384E-03 -0.13763E-05 1518 0.853E-03 0.219E-01
DAV: 38 -0.242868827619E+04 0.15840E-03 -0.13460E-05 1464 0.910E-03 0.221E-01
DAV: 39 -0.242868845179E+04 -0.17560E-03 -0.50545E-06 1383 0.886E-03 0.221E-01
DAV: 40 -0.242868986711E+04 -0.14153E-02 -0.57211E-04 2616 0.686E-02 0.222E-01
DAV: 41 -0.242869034032E+04 -0.47321E-03 -0.74861E-04 2076 0.397E-02 0.227E-01
DAV: 42 -0.242869040353E+04 -0.63211E-04 -0.18630E-04 2364 0.291E-02 0.219E-01
DAV: 43 -0.242869051356E+04 -0.11003E-03 -0.72811E-05 2184 0.272E-02 0.215E-01
DAV: 44 -0.242869028376E+04 0.22979E-03 -0.95733E-05 2364 0.365E-02 0.190E-01
DAV: 45 -0.242869011500E+04 0.16876E-03 -0.28942E-04 2715 0.111E-01 0.133E-01
DAV: 46 -0.242869049440E+04 -0.37940E-03 -0.18391E-03 2040 0.475E-02 0.109E-01
DAV: 47 -0.242869077484E+04 -0.28044E-03 -0.27855E-04 2337 0.312E-02 0.118E-01
DAV: 48 -0.242869077377E+04 0.10768E-05 -0.92322E-05 1941 0.104E-02
91 F= -.24286908E+04 E0= -.24287012E+04 d E =-.521520E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.005215 1 .order -0.000071 -0.000078 -0.000064
step: 0.0296(harm= 0.0399) dis= 0.00041 next Energy= -2428.685769 (dE=-0.211E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869087380E+04 -0.98953E-04 -0.12380E-02 1770 0.135E-01 0.121E-01
DAV: 2 -0.242869022742E+04 0.64638E-03 -0.22821E-03 2607 0.709E-02 0.834E-02
DAV: 3 -0.242868996259E+04 0.26483E-03 -0.19536E-03 2049 0.447E-02 0.672E-02
DAV: 4 -0.242868957189E+04 0.39070E-03 -0.32499E-04 2157 0.397E-02 0.524E-02
DAV: 5 -0.242868952735E+04 0.44536E-04 -0.27685E-04 2013 0.175E-02 0.530E-02
DAV: 6 -0.242868967996E+04 -0.15261E-03 -0.18568E-05 1743 0.182E-02 0.497E-02
DAV: 7 -0.242869046059E+04 -0.78063E-03 -0.19079E-03 2643 0.942E-02 0.100E-01
DAV: 8 -0.242869119244E+04 -0.73185E-03 -0.24988E-03 2013 0.598E-02 0.206E-01
DAV: 9 -0.242869140886E+04 -0.21643E-03 -0.24263E-04 2094 0.175E-02 0.242E-01
DAV: 10 -0.242869174785E+04 -0.33899E-03 -0.17958E-04 1842 0.146E-02 0.295E-01
DAV: 11 -0.242869256069E+04 -0.81284E-03 -0.75651E-04 2013 0.296E-02 0.436E-01
DAV: 12 -0.242869255908E+04 0.16107E-05 -0.45183E-04 2184 0.748E-02 0.530E-01
DAV: 13 -0.242869190259E+04 0.65650E-03 -0.74541E-04 2148 0.492E-02 0.519E-01
DAV: 14 -0.242869286950E+04 -0.96692E-03 -0.23962E-04 2283 0.503E-02 0.523E-01
DAV: 15 -0.242869407600E+04 -0.12065E-02 -0.11103E-03 2508 0.163E-01 0.450E-01
DAV: 16 -0.242869325972E+04 0.81627E-03 -0.72437E-04 1959 0.545E-02 0.460E-01
DAV: 17 -0.242869360407E+04 -0.34435E-03 -0.15795E-04 2013 0.111E-02 0.474E-01
DAV: 18 -0.242869343041E+04 0.17366E-03 -0.55121E-06 1392 0.614E-03 0.469E-01
DAV: 19 -0.242869350391E+04 -0.73499E-04 -0.14606E-06 1014 0.231E-03 0.470E-01
DAV: 20 -0.242869343101E+04 0.72904E-04 -0.83124E-07 978 0.274E-03 0.468E-01
DAV: 21 -0.242868984603E+04 0.35850E-02 -0.45320E-03 2886 0.167E-01 0.304E-01
DAV: 22 -0.242868867718E+04 0.11688E-02 -0.81540E-03 2031 0.140E-01 0.185E-01
DAV: 23 -0.242868699302E+04 0.16842E-02 -0.13308E-03 2445 0.105E-01 0.222E-01
DAV: 24 -0.242868858512E+04 -0.15921E-02 -0.16167E-03 2067 0.838E-02 0.134E-01
DAV: 25 -0.242868894274E+04 -0.35761E-03 -0.40227E-04 2211 0.238E-02 0.118E-01
DAV: 26 -0.242868912313E+04 -0.18039E-03 -0.45102E-04 2022 0.318E-02 0.121E-01
DAV: 27 -0.242868898591E+04 0.13722E-03 -0.21134E-04 2409 0.213E-02 0.988E-02
DAV: 28 -0.242868929687E+04 -0.31096E-03 -0.10969E-04 2436 0.383E-02 0.745E-02
DAV: 29 -0.242868962823E+04 -0.33136E-03 -0.33272E-04 2427 0.409E-02 0.650E-02
DAV: 30 -0.242868964733E+04 -0.19106E-04 -0.18042E-04 1896 0.131E-02 0.703E-02
DAV: 31 -0.242868969571E+04 -0.48374E-04 -0.17889E-06 1365 0.471E-03 0.680E-02
DAV: 32 -0.242869001480E+04 -0.31909E-03 -0.72724E-05 2292 0.355E-02 0.647E-02
DAV: 33 -0.242869048396E+04 -0.46916E-03 -0.48323E-04 2400 0.541E-02 0.840E-02
DAV: 34 -0.242869060615E+04 -0.12219E-03 -0.42305E-04 1968 0.210E-02 0.103E-01
DAV: 35 -0.242869067940E+04 -0.73249E-04 -0.71978E-06 1527 0.768E-03 0.105E-01
DAV: 36 -0.242869080298E+04 -0.12358E-03 -0.14741E-05 1635 0.125E-02 0.108E-01
DAV: 37 -0.242869086442E+04 -0.61446E-04 -0.33238E-05 1878 0.773E-03 0.113E-01
DAV: 38 -0.242869120137E+04 -0.33695E-03 -0.35192E-05 2013 0.290E-02 0.125E-01
DAV: 39 -0.242869103319E+04 0.16818E-03 -0.21850E-05 1806 0.139E-02 0.126E-01
DAV: 40 -0.242869082366E+04 0.20952E-03 -0.28329E-05 1860 0.179E-02 0.117E-01
DAV: 41 -0.242869061780E+04 0.20586E-03 -0.71196E-05 2085 0.200E-02 0.108E-01
DAV: 42 -0.242869039773E+04 0.22007E-03 -0.86274E-05 2265 0.236E-02 0.978E-02
DAV: 43 -0.242869032827E+04 0.69469E-04 -0.84458E-05 1968 0.123E-02 0.889E-02
DAV: 44 -0.242869023354E+04 0.94728E-04 -0.29362E-06 1419 0.100E-02 0.880E-02
DAV: 45 -0.242869015183E+04 0.81709E-04 -0.25237E-05 1734 0.101E-02 0.868E-02
DAV: 46 -0.242868997633E+04 0.17550E-03 -0.72902E-06 1491 0.188E-02 0.878E-02
DAV: 47 -0.242868924113E+04 0.73520E-03 -0.29037E-04 2562 0.698E-02 0.970E-02
DAV: 48 -0.242868911000E+04 0.13113E-03 -0.56179E-04 2013 0.244E-02 0.944E-02
DAV: 49 -0.242868914436E+04 -0.34362E-04 -0.47798E-05 1824 0.712E-03 0.881E-02
DAV: 50 -0.242868917351E+04 -0.29143E-04 -0.12488E-06 1122 0.278E-03 0.865E-02
DAV: 51 -0.242868921539E+04 -0.41878E-04 -0.14221E-06 1239 0.388E-03 0.852E-02
DAV: 52 -0.242868923032E+04 -0.14931E-04 -0.28729E-06 969 0.219E-03 0.856E-02
DAV: 53 -0.242868933097E+04 -0.10065E-03 -0.19121E-06 1473 0.908E-03 0.823E-02
DAV: 54 -0.242868940321E+04 -0.72236E-04 -0.23327E-05 1698 0.779E-03 0.844E-02
DAV: 55 -0.242868940384E+04 -0.63369E-06 -0.82014E-06 1014 0.283E-03
92 F= -.24286894E+04 E0= -.24287029E+04 d E =-.384527E-02
curvature: -0.52 expect dE=-0.109E-02 dE for cont linesearch -0.926E-04
ZBRENT: increasing intervall
opt : 0.0740 next Energy= -2428.689677 (dE=-0.412E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868959212E+04 -0.18892E-03 -0.49527E-02 1704 0.269E-01 0.105E-01
DAV: 2 -0.242868908877E+04 0.50335E-03 -0.21751E-03 2292 0.678E-02 0.964E-02
DAV: 3 -0.242868878071E+04 0.30806E-03 -0.90532E-04 2040 0.349E-02 0.872E-02
DAV: 4 -0.242868874056E+04 0.40154E-04 -0.85556E-05 1905 0.100E-02 0.858E-02
DAV: 5 -0.242868872567E+04 0.14883E-04 -0.26822E-06 1104 0.188E-03 0.863E-02
DAV: 6 -0.242868936465E+04 -0.63897E-03 -0.81680E-04 2040 0.348E-02 0.148E-01
DAV: 7 -0.242869041597E+04 -0.10513E-02 -0.10049E-03 2517 0.962E-02 0.214E-01
DAV: 8 -0.242869103445E+04 -0.61848E-03 -0.25942E-03 2337 0.102E-01 0.197E-01
DAV: 9 -0.242869158033E+04 -0.54588E-03 -0.14326E-03 2049 0.497E-02 0.202E-01
DAV: 10 -0.242869166394E+04 -0.83609E-04 -0.10817E-04 1977 0.109E-02 0.201E-01
DAV: 11 -0.242869120840E+04 0.45554E-03 -0.65213E-05 2112 0.328E-02 0.173E-01
DAV: 12 -0.242869017976E+04 0.10286E-02 -0.77306E-04 2265 0.797E-02 0.115E-01
DAV: 13 -0.242868687184E+04 0.33079E-02 -0.27467E-03 2382 0.195E-01 0.247E-01
DAV: 14 -0.242868751353E+04 -0.64169E-03 -0.36372E-03 1923 0.510E-02 0.183E-01
DAV: 15 -0.242868764356E+04 -0.13003E-03 -0.75750E-05 2103 0.107E-02 0.178E-01
DAV: 16 -0.242868805537E+04 -0.41181E-03 -0.11026E-04 2364 0.214E-02 0.181E-01
DAV: 17 -0.242868841937E+04 -0.36400E-03 -0.26946E-04 1995 0.201E-02 0.215E-01
DAV: 18 -0.242868955955E+04 -0.11402E-02 -0.35652E-04 2688 0.636E-02 0.232E-01
DAV: 19 -0.242869110080E+04 -0.15413E-02 -0.19693E-03 2526 0.108E-01 0.314E-01
DAV: 20 -0.242869139033E+04 -0.28953E-03 -0.15441E-03 1995 0.407E-02 0.349E-01
DAV: 21 -0.242869112054E+04 0.26979E-03 -0.64628E-05 1923 0.107E-02 0.316E-01
DAV: 22 -0.242869094990E+04 0.17064E-03 -0.15785E-04 2049 0.146E-02 0.259E-01
DAV: 23 -0.242869077677E+04 0.17313E-03 -0.21246E-04 2049 0.147E-02 0.203E-01
DAV: 24 -0.242869081840E+04 -0.41627E-04 -0.32671E-05 1896 0.122E-02 0.182E-01
DAV: 25 -0.242869096634E+04 -0.14794E-03 -0.39418E-05 1887 0.199E-02 0.166E-01
DAV: 26 -0.242869123696E+04 -0.27062E-03 -0.84109E-05 2085 0.285E-02 0.158E-01
DAV: 27 -0.242869132514E+04 -0.88183E-04 -0.13572E-04 1941 0.123E-02 0.172E-01
DAV: 28 -0.242869132295E+04 0.21966E-05 -0.50393E-06 1140 0.228E-03
93 F= -.24286913E+04 E0= -.24287015E+04 d E =-.576438E-02
curvature: -1.54 expect dE=-0.485E-02 dE for cont linesearch -0.116E-03
ZBRENT: increasing intervall
opt : 0.1628 next Energy= -2428.691521 (dE=-0.596E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869121164E+04 0.11351E-03 -0.19812E-01 1704 0.539E-01 0.211E-01
DAV: 2 -0.242869073096E+04 0.48068E-03 -0.77802E-03 2130 0.114E-01 0.138E-01
DAV: 3 -0.242869042801E+04 0.30295E-03 -0.44162E-03 2031 0.627E-02 0.105E-01
DAV: 4 -0.242868999803E+04 0.42997E-03 -0.10028E-03 2121 0.457E-02 0.579E-02
DAV: 5 -0.242868944828E+04 0.54975E-03 -0.41478E-04 2229 0.516E-02 0.624E-02
DAV: 6 -0.242869002001E+04 -0.57173E-03 -0.30145E-04 2265 0.519E-02 0.518E-02
DAV: 7 -0.242869070025E+04 -0.68024E-03 -0.12668E-03 2517 0.860E-02 0.579E-02
DAV: 8 -0.242869232568E+04 -0.16254E-02 -0.25297E-03 2508 0.147E-01 0.116E-01
DAV: 9 -0.242869084567E+04 0.14800E-02 -0.22680E-03 2247 0.128E-01 0.122E-01
DAV: 10 -0.242869016924E+04 0.67643E-03 -0.23982E-03 2535 0.805E-02 0.660E-02
DAV: 11 -0.242868977939E+04 0.38985E-03 -0.12113E-03 2319 0.657E-02 0.672E-02
DAV: 12 -0.242868809347E+04 0.16859E-02 -0.68322E-04 2940 0.119E-01 0.145E-01
DAV: 13 -0.242868965606E+04 -0.15626E-02 -0.69937E-04 2517 0.105E-01 0.837E-02
DAV: 14 -0.242869015183E+04 -0.49578E-03 -0.89348E-04 2517 0.599E-02 0.630E-02
DAV: 15 -0.242869074082E+04 -0.58899E-03 -0.68498E-04 2472 0.736E-02 0.620E-02
DAV: 16 -0.242869138021E+04 -0.63939E-03 -0.98038E-04 2328 0.667E-02 0.864E-02
DAV: 17 -0.242869150931E+04 -0.12910E-03 -0.54017E-04 1968 0.246E-02 0.991E-02
DAV: 18 -0.242869133727E+04 0.17204E-03 -0.24126E-06 1482 0.147E-02 0.961E-02
DAV: 19 -0.242869112836E+04 0.20891E-03 -0.64580E-05 1941 0.199E-02 0.878E-02
DAV: 20 -0.242869081400E+04 0.31436E-03 -0.13348E-04 2319 0.332E-02 0.751E-02
DAV: 21 -0.242869028953E+04 0.52447E-03 -0.28165E-04 2535 0.598E-02 0.663E-02
DAV: 22 -0.242869003072E+04 0.25881E-03 -0.89682E-04 2049 0.475E-02 0.722E-02
DAV: 23 -0.242869017636E+04 -0.14565E-03 -0.19139E-04 2016 0.199E-02 0.789E-02
DAV: 24 -0.242869017776E+04 -0.13976E-05 -0.20298E-05 1491 0.394E-03
94 F= -.24286902E+04 E0= -.24287026E+04 d E =-.461919E-02
curvature: -2.64 expect dE=-0.180E-01 dE for cont linesearch -0.508E-05
trial: gam= 0.50801 g(F)= 0.683E-02 g(S)= 0.000E+00 ort =-0.769E-03 (trialstep = 0.385E-01)
search vector abs. value= 0.853E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869043693E+04 -0.26056E-03 -0.95136E-03 1704 0.118E-01 0.819E-02
DAV: 2 -0.242869007255E+04 0.36437E-03 -0.47626E-04 2265 0.377E-02 0.607E-02
DAV: 3 -0.242868972992E+04 0.34263E-03 -0.36106E-04 2220 0.336E-02 0.654E-02
DAV: 4 -0.242868977446E+04 -0.44538E-04 -0.15078E-04 1914 0.123E-02 0.666E-02
DAV: 5 -0.242868978131E+04 -0.68522E-05 -0.22645E-06 1050 0.168E-03
95 F= -.24286898E+04 E0= -.24287042E+04 d E =0.396446E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.000396 1 .order -0.000248 -0.000248 -0.000249
step: 0.1539(harm= 0.1539) dis= 0.00113 next Energy= -2428.691177 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869058878E+04 -0.81432E-03 -0.85724E-02 1704 0.355E-01 0.109E-01
DAV: 2 -0.242869030622E+04 0.28256E-03 -0.19457E-03 1986 0.583E-02 0.756E-02
DAV: 3 -0.242868977822E+04 0.52800E-03 -0.29399E-04 2238 0.400E-02 0.886E-02
DAV: 4 -0.242869042662E+04 -0.64840E-03 -0.47195E-04 2400 0.460E-02 0.842E-02
DAV: 5 -0.242869104207E+04 -0.61545E-03 -0.92089E-04 2454 0.718E-02 0.595E-02
DAV: 6 -0.242869203368E+04 -0.99161E-03 -0.16392E-03 2463 0.114E-01 0.784E-02
DAV: 7 -0.242869229366E+04 -0.25998E-03 -0.18844E-03 1941 0.407E-02 0.115E-01
DAV: 8 -0.242869222154E+04 0.72121E-04 -0.19723E-05 1671 0.771E-03 0.113E-01
DAV: 9 -0.242869301100E+04 -0.78946E-03 -0.23644E-04 2580 0.586E-02 0.146E-01
DAV: 10 -0.242869071296E+04 0.22980E-02 -0.22790E-03 3057 0.191E-01 0.862E-02
DAV: 11 -0.242869286504E+04 -0.21521E-02 -0.11624E-03 3048 0.183E-01 0.130E-01
DAV: 12 -0.242869737957E+04 -0.45145E-02 -0.68455E-03 2850 0.216E-01 0.279E-01
DAV: 13 -0.242869203123E+04 0.53483E-02 -0.45083E-03 2994 0.253E-01 0.145E-01
DAV: 14 -0.242869114047E+04 0.89076E-03 -0.51667E-03 2382 0.112E-01 0.835E-02
DAV: 15 -0.242868775108E+04 0.33894E-02 -0.58124E-03 2805 0.240E-01 0.185E-01
DAV: 16 -0.242868968326E+04 -0.19322E-02 -0.50555E-03 1977 0.921E-02 0.134E-01
DAV: 17 -0.242868965707E+04 0.26191E-04 -0.36657E-04 1995 0.193E-02 0.133E-01
DAV: 18 -0.242868966128E+04 -0.42070E-05 -0.22025E-05 1563 0.450E-03
96 F= -.24286897E+04 E0= -.24287073E+04 d E =0.516483E-03
curvature: -1.53 expect dE=-0.109E-01 dE for cont linesearch -0.645E-03
ZBRENT: increasing intervall
opt : 0.3848 next Energy= -2428.690934 (dE=-0.757E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869027400E+04 -0.61693E-03 -0.34234E-01 1704 0.708E-01 0.188E-01
DAV: 2 -0.242868919179E+04 0.10822E-02 -0.85141E-03 2085 0.114E-01 0.173E-01
DAV: 3 -0.242868810810E+04 0.10837E-02 -0.12223E-03 2049 0.461E-02 0.195E-01
DAV: 4 -0.242869032581E+04 -0.22177E-02 -0.24839E-03 2535 0.857E-02 0.154E-01
DAV: 5 -0.242869149557E+04 -0.11698E-02 -0.24850E-03 2409 0.996E-02 0.104E-01
DAV: 6 -0.242869214995E+04 -0.65438E-03 -0.21627E-03 2031 0.655E-02 0.978E-02
DAV: 7 -0.242869257796E+04 -0.42801E-03 -0.23693E-04 2274 0.515E-02 0.815E-02
DAV: 8 -0.242869387386E+04 -0.12959E-02 -0.13034E-03 2598 0.135E-01 0.902E-02
DAV: 9 -0.242869506460E+04 -0.11907E-02 -0.31057E-03 2067 0.843E-02 0.136E-01
DAV: 10 -0.242869452853E+04 0.53607E-03 -0.86050E-04 2067 0.451E-02 0.141E-01
DAV: 11 -0.242869413254E+04 0.39599E-03 -0.18094E-04 2139 0.294E-02 0.127E-01
DAV: 12 -0.242869231951E+04 0.18130E-02 -0.11655E-03 2958 0.155E-01 0.952E-02
DAV: 13 -0.242868986641E+04 0.24531E-02 -0.53522E-03 2463 0.200E-01 0.161E-01
DAV: 14 -0.242868847503E+04 0.13914E-02 -0.62382E-03 2049 0.104E-01 0.215E-01
DAV: 15 -0.242868998257E+04 -0.15075E-02 -0.10222E-03 2076 0.606E-02 0.157E-01
DAV: 16 -0.242869035798E+04 -0.37541E-03 -0.41165E-04 2004 0.253E-02 0.144E-01
DAV: 17 -0.242869036239E+04 -0.44049E-05 -0.47086E-05 1779 0.760E-03
97 F= -.24286904E+04 E0= -.24287091E+04 d E =-.184628E-03
curvature: -3.03 expect dE=-0.203E-01 dE for cont linesearch -0.842E-03
ZBRENT: increasing intervall
opt : 0.8466 next Energy= -2428.692096 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868984800E+04 0.50999E-03 -0.13691E+00 1704 0.142E+00 0.293E-01
DAV: 2 -0.242869015693E+04 -0.30894E-03 -0.31228E-02 2004 0.206E-01 0.242E-01
DAV: 3 -0.242868749766E+04 0.26593E-02 -0.38207E-03 2067 0.832E-02 0.276E-01
DAV: 4 -0.242868965991E+04 -0.21622E-02 -0.21506E-03 2157 0.597E-02 0.251E-01
DAV: 5 -0.242869179138E+04 -0.21315E-02 -0.26707E-03 2625 0.111E-01 0.157E-01
DAV: 6 -0.242869322136E+04 -0.14300E-02 -0.43208E-03 2175 0.108E-01 0.129E-01
DAV: 7 -0.242869402006E+04 -0.79870E-03 -0.14551E-03 2130 0.779E-02 0.109E-01
DAV: 8 -0.242869458942E+04 -0.56936E-03 -0.61164E-04 2274 0.742E-02 0.104E-01
DAV: 9 -0.242869547504E+04 -0.88562E-03 -0.54743E-04 2553 0.105E-01 0.112E-01
DAV: 10 -0.242869773808E+04 -0.22630E-02 -0.22801E-03 2328 0.156E-01 0.166E-01
DAV: 11 -0.242869731329E+04 0.42479E-03 -0.30100E-03 1959 0.602E-02 0.197E-01
DAV: 12 -0.242869701478E+04 0.29851E-03 -0.11532E-04 2229 0.193E-02 0.196E-01
DAV: 13 -0.242869641610E+04 0.59867E-03 -0.76602E-05 2319 0.361E-02 0.195E-01
DAV: 14 -0.242869469225E+04 0.17239E-02 -0.15079E-03 2265 0.157E-01 0.301E-01
DAV: 15 -0.242869531793E+04 -0.62568E-03 -0.19911E-03 1968 0.376E-02 0.349E-01
DAV: 16 -0.242869515596E+04 0.16197E-03 -0.82681E-05 2130 0.140E-02 0.338E-01
DAV: 17 -0.242869558595E+04 -0.42999E-03 -0.84726E-05 1950 0.147E-02 0.375E-01
DAV: 18 -0.242869473299E+04 0.85296E-03 -0.23249E-04 2508 0.434E-02 0.324E-01
DAV: 19 -0.242869201757E+04 0.27154E-02 -0.42638E-03 2778 0.166E-01 0.196E-01
DAV: 20 -0.242869097663E+04 0.10409E-02 -0.31105E-03 2040 0.858E-02 0.229E-01
DAV: 21 -0.242868938618E+04 0.15905E-02 -0.11516E-03 2247 0.659E-02 0.255E-01
DAV: 22 -0.242869006314E+04 -0.67696E-03 -0.49615E-04 1995 0.300E-02 0.220E-01
DAV: 23 -0.242869049487E+04 -0.43173E-03 -0.75881E-05 2112 0.149E-02 0.195E-01
DAV: 24 -0.242869211081E+04 -0.16159E-02 -0.54562E-04 2733 0.787E-02 0.135E-01
DAV: 25 -0.242869387006E+04 -0.17592E-02 -0.27331E-03 2580 0.148E-01 0.148E-01
DAV: 26 -0.242869389921E+04 -0.29152E-04 -0.19625E-03 1923 0.429E-02 0.167E-01
DAV: 27 -0.242869394457E+04 -0.45358E-04 -0.20798E-04 2112 0.224E-02 0.114E-01
DAV: 28 -0.242869394698E+04 -0.24062E-05 -0.66223E-05 1959 0.107E-02
98 F= -.24286939E+04 E0= -.24287064E+04 d E =-.376922E-02
curvature: -6.23 expect dE=-0.389E-01 dE for cont linesearch -0.382E-03
ZBRENT: increasing intervall
opt : 1.7702 next Energy= -2428.693673 (dE=-0.350E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868522321E+04 0.87214E-02 -0.54774E+00 1704 0.283E+00 0.509E-01
DAV: 2 -0.242869471309E+04 -0.94899E-02 -0.11535E-01 1932 0.376E-01 0.296E-01
DAV: 3 -0.242869378546E+04 0.92762E-03 -0.49350E-03 2058 0.769E-02 0.200E-01
DAV: 4 -0.242869330082E+04 0.48465E-03 -0.64111E-03 2400 0.747E-02 0.160E-01
DAV: 5 -0.242869230113E+04 0.99968E-03 -0.32162E-03 2103 0.694E-02 0.947E-02
DAV: 6 -0.242869242076E+04 -0.11963E-03 -0.68945E-04 1905 0.272E-02 0.942E-02
DAV: 7 -0.242869241022E+04 0.10542E-04 -0.14112E-05 1536 0.541E-03 0.904E-02
DAV: 8 -0.242869324110E+04 -0.83088E-03 -0.36076E-03 1995 0.838E-02 0.201E-01
DAV: 9 -0.242869340665E+04 -0.16555E-03 -0.62197E-04 1950 0.285E-02 0.228E-01
DAV: 10 -0.242869362603E+04 -0.21938E-03 -0.96218E-05 2085 0.213E-02 0.240E-01
DAV: 11 -0.242869427358E+04 -0.64755E-03 -0.44220E-04 2463 0.540E-02 0.289E-01
DAV: 12 -0.242869455443E+04 -0.28085E-03 -0.57082E-04 2031 0.417E-02 0.302E-01
DAV: 13 -0.242869457759E+04 -0.23160E-04 -0.18691E-04 1932 0.137E-02 0.315E-01
DAV: 14 -0.242869457041E+04 0.71827E-05 -0.21111E-06 1104 0.153E-03
99 F= -.24286946E+04 E0= -.24287068E+04 d E =-.439265E-02
curvature: 4.46 expect dE= 0.124E+00 dE for cont linesearch 0.172E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.3616 next Energy= -2428.694941 (dE=-0.476E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869330994E+04 0.12677E-02 -0.10719E+00 1704 0.125E+00 0.418E-01
DAV: 2 -0.242869397738E+04 -0.66744E-03 -0.27264E-02 1977 0.203E-01 0.221E-01
DAV: 3 -0.242869370095E+04 0.27643E-03 -0.71300E-03 2166 0.920E-02 0.146E-01
DAV: 4 -0.242869319134E+04 0.50960E-03 -0.37788E-03 2094 0.487E-02 0.119E-01
DAV: 5 -0.242869222885E+04 0.96249E-03 -0.95422E-04 2247 0.508E-02 0.121E-01
DAV: 6 -0.242869308790E+04 -0.85905E-03 -0.29948E-04 2301 0.518E-02 0.757E-02
DAV: 7 -0.242869373241E+04 -0.64451E-03 -0.12260E-03 2472 0.685E-02 0.594E-02
DAV: 8 -0.242869415840E+04 -0.42600E-03 -0.95274E-04 2103 0.554E-02 0.681E-02
DAV: 9 -0.242869435518E+04 -0.19678E-03 -0.28999E-04 2094 0.317E-02 0.671E-02
DAV: 10 -0.242869451951E+04 -0.16433E-03 -0.74822E-05 2103 0.256E-02 0.664E-02
DAV: 11 -0.242869464270E+04 -0.12319E-03 -0.91209E-05 2202 0.198E-02 0.702E-02
DAV: 12 -0.242869464465E+04 -0.19483E-05 -0.46401E-05 1743 0.697E-03
100 F= -.24286946E+04 E0= -.24287057E+04 d E =-.446689E-02
curvature: -9.60 expect dE=-0.151E+00 dE for cont linesearch -0.144E-04
trial: gam= 2.50441 g(F)= 0.157E-01 g(S)= 0.000E+00 ort =-0.357E-03 (trialstep = 0.471E-01)
search vector abs. value= 0.549E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869497682E+04 -0.33412E-03 -0.93198E-02 1704 0.370E-01 0.994E-02
DAV: 2 -0.242869485435E+04 0.12247E-03 -0.28754E-03 2040 0.725E-02 0.611E-02
DAV: 3 -0.242869469628E+04 0.15807E-03 -0.91592E-04 2040 0.370E-02 0.549E-02
DAV: 4 -0.242869453908E+04 0.15720E-03 -0.25543E-04 2211 0.221E-02 0.443E-02
DAV: 5 -0.242869444472E+04 0.94356E-04 -0.81049E-05 1977 0.140E-02 0.452E-02
DAV: 6 -0.242869458729E+04 -0.14257E-03 -0.32432E-05 1941 0.169E-02 0.462E-02
DAV: 7 -0.242869518144E+04 -0.59415E-03 -0.68605E-04 2715 0.991E-02 0.485E-02
DAV: 8 -0.242869547968E+04 -0.29824E-03 -0.12780E-03 2013 0.412E-02 0.610E-02
DAV: 9 -0.242869545540E+04 0.24277E-04 -0.17190E-04 1941 0.136E-02 0.609E-02
DAV: 10 -0.242869565582E+04 -0.20042E-03 -0.90638E-05 2085 0.231E-02 0.740E-02
DAV: 11 -0.242869600580E+04 -0.34998E-03 -0.32021E-04 2040 0.270E-02 0.130E-01
DAV: 12 -0.242869607676E+04 -0.70959E-04 -0.36725E-04 1986 0.279E-02 0.949E-02
DAV: 13 -0.242869574555E+04 0.33121E-03 -0.73128E-04 2841 0.798E-02 0.162E-01
DAV: 14 -0.242869515236E+04 0.59319E-03 -0.10272E-03 2508 0.104E-01 0.180E-01
DAV: 15 -0.242869513260E+04 0.19755E-04 -0.15918E-03 2022 0.436E-02 0.214E-01
DAV: 16 -0.242869515348E+04 -0.20884E-04 -0.67487E-05 1878 0.795E-03 0.222E-01
DAV: 17 -0.242869515105E+04 0.24369E-05 -0.16484E-06 1113 0.282E-03
101 F= -.24286952E+04 E0= -.24287087E+04 d E =-.506397E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000506 1 .order -0.000660 -0.000699 -0.000621
step: 0.1884(harm= 0.4235) dis= 0.00346 next Energy= -2428.697789 (dE=-0.314E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869541584E+04 -0.26235E-03 -0.83866E-01 1704 0.111E+00 0.306E-01
DAV: 2 -0.242869631153E+04 -0.89570E-03 -0.19419E-02 1941 0.155E-01 0.162E-01
DAV: 3 -0.242869584389E+04 0.46764E-03 -0.25268E-03 2256 0.535E-02 0.120E-01
DAV: 4 -0.242869529939E+04 0.54450E-03 -0.17026E-03 2274 0.476E-02 0.106E-01
DAV: 5 -0.242869458096E+04 0.71844E-03 -0.63790E-04 2148 0.466E-02 0.118E-01
DAV: 6 -0.242869576399E+04 -0.11830E-02 -0.75590E-04 2373 0.743E-02 0.793E-02
DAV: 7 -0.242869619750E+04 -0.43351E-03 -0.13262E-03 2067 0.555E-02 0.628E-02
DAV: 8 -0.242869652440E+04 -0.32690E-03 -0.52516E-04 2445 0.494E-02 0.589E-02
DAV: 9 -0.242869672554E+04 -0.20114E-03 -0.26392E-04 2013 0.307E-02 0.599E-02
DAV: 10 -0.242869691685E+04 -0.19131E-03 -0.47279E-05 2175 0.291E-02 0.579E-02
DAV: 11 -0.242869736288E+04 -0.44603E-03 -0.23455E-04 2409 0.600E-02 0.651E-02
DAV: 12 -0.242869777320E+04 -0.41032E-03 -0.67566E-04 2058 0.471E-02 0.876E-02
DAV: 13 -0.242869667107E+04 0.11021E-02 -0.92982E-04 2355 0.120E-01 0.893E-02
DAV: 14 -0.242869612121E+04 0.54986E-03 -0.18296E-03 2310 0.810E-02 0.806E-02
DAV: 15 -0.242869580372E+04 0.31748E-03 -0.10514E-03 2076 0.534E-02 0.819E-02
DAV: 16 -0.242869521914E+04 0.58458E-03 -0.12536E-04 2481 0.478E-02 0.115E-01
DAV: 17 -0.242869588602E+04 -0.66687E-03 -0.24903E-04 2355 0.543E-02 0.687E-02
DAV: 18 -0.242869604472E+04 -0.15871E-03 -0.17223E-04 1995 0.197E-02 0.626E-02
DAV: 19 -0.242869639412E+04 -0.34939E-03 -0.10077E-04 2427 0.485E-02 0.452E-02
DAV: 20 -0.242869672163E+04 -0.32752E-03 -0.40499E-04 2382 0.526E-02 0.446E-02
DAV: 21 -0.242869688840E+04 -0.16676E-03 -0.45480E-04 2049 0.277E-02 0.559E-02
DAV: 22 -0.242869686284E+04 0.25561E-04 -0.34232E-05 1662 0.712E-03 0.578E-02
DAV: 23 -0.242869694072E+04 -0.77887E-04 -0.38279E-06 1446 0.106E-02 0.544E-02
DAV: 24 -0.242869706516E+04 -0.12444E-03 -0.33824E-05 1833 0.168E-02 0.526E-02
DAV: 25 -0.242869741420E+04 -0.34904E-03 -0.12003E-04 2292 0.445E-02 0.564E-02
DAV: 26 -0.242869754531E+04 -0.13111E-03 -0.25590E-04 1986 0.183E-02 0.668E-02
DAV: 27 -0.242869754323E+04 0.20815E-05 -0.29188E-05 1518 0.535E-03
102 F= -.24286975E+04 E0= -.24287076E+04 d E =-.289858E-02
curvature: -4.77 expect dE=-0.483E-01 dE for cont linesearch -0.928E-03
ZBRENT: increasing intervall
opt : 0.4710 next Energy= -2428.699652 (dE=-0.501E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869405224E+04 0.34931E-02 -0.33548E+00 1704 0.222E+00 0.393E-01
DAV: 2 -0.242869972600E+04 -0.56738E-02 -0.69661E-02 1923 0.294E-01 0.227E-01
DAV: 3 -0.242869905636E+04 0.66964E-03 -0.19202E-03 2049 0.646E-02 0.142E-01
DAV: 4 -0.242869842959E+04 0.62677E-03 -0.90401E-04 2157 0.732E-02 0.517E-02
DAV: 5 -0.242869822642E+04 0.20318E-03 -0.97406E-04 2076 0.505E-02 0.540E-02
DAV: 6 -0.242869827085E+04 -0.44429E-04 -0.24645E-04 1887 0.160E-02 0.568E-02
DAV: 7 -0.242869833007E+04 -0.59222E-04 -0.12457E-05 1500 0.986E-03 0.588E-02
DAV: 8 -0.242869862432E+04 -0.29425E-03 -0.16786E-04 2436 0.447E-02 0.662E-02
DAV: 9 -0.242869896899E+04 -0.34467E-03 -0.56022E-04 2391 0.532E-02 0.793E-02
DAV: 10 -0.242869936570E+04 -0.39671E-03 -0.48383E-04 2409 0.547E-02 0.898E-02
DAV: 11 -0.242869850985E+04 0.85585E-03 -0.78387E-04 2499 0.104E-01 0.686E-02
DAV: 12 -0.242869397612E+04 0.45337E-02 -0.48558E-03 2796 0.256E-01 0.256E-01
DAV: 13 -0.242869703854E+04 -0.30624E-02 -0.41783E-03 2049 0.110E-01 0.127E-01
DAV: 14 -0.242869638827E+04 0.65027E-03 -0.49264E-04 1923 0.439E-02 0.148E-01
DAV: 15 -0.242869675725E+04 -0.36898E-03 -0.11400E-04 2292 0.233E-02 0.128E-01
DAV: 16 -0.242869694311E+04 -0.18586E-03 -0.11800E-04 1959 0.181E-02 0.120E-01
DAV: 17 -0.242869755851E+04 -0.61539E-03 -0.15196E-04 2508 0.488E-02 0.864E-02
DAV: 18 -0.242869832975E+04 -0.77124E-03 -0.69180E-04 2508 0.944E-02 0.566E-02
DAV: 19 -0.242869878134E+04 -0.45159E-03 -0.14768E-03 2058 0.608E-02 0.692E-02
DAV: 20 -0.242869883866E+04 -0.57315E-04 -0.39610E-04 1914 0.200E-02 0.750E-02
DAV: 21 -0.242869893643E+04 -0.97776E-04 -0.67103E-06 1527 0.131E-02 0.740E-02
DAV: 22 -0.242869888973E+04 0.46708E-04 -0.81768E-06 1437 0.660E-03 0.769E-02
DAV: 23 -0.242869890927E+04 -0.19546E-04 -0.21937E-06 1005 0.305E-03 0.766E-02
DAV: 24 -0.242869894907E+04 -0.39795E-04 -0.30653E-06 1293 0.554E-03 0.768E-02
DAV: 25 -0.242869971622E+04 -0.76716E-03 -0.39113E-04 2688 0.903E-02 0.863E-02
DAV: 26 -0.242870035035E+04 -0.63413E-03 -0.11050E-03 2049 0.567E-02 0.114E-01
DAV: 27 -0.242870039306E+04 -0.42707E-04 -0.46644E-04 1896 0.207E-02 0.131E-01
DAV: 28 -0.242870042959E+04 -0.36532E-04 -0.53514E-06 1410 0.366E-03 0.131E-01
DAV: 29 -0.242870050403E+04 -0.74432E-04 -0.32388E-06 1338 0.586E-03 0.133E-01
DAV: 30 -0.242870050721E+04 -0.31864E-05 -0.61200E-06 1023 0.241E-03
103 F= -.24287005E+04 E0= -.24287098E+04 d E =-.586256E-02
curvature: -10.85 expect dE=-0.120E+00 dE for cont linesearch -0.269E-03
ZBRENT: increasing intervall
opt : 1.0361 next Energy= -2428.698842 (dE=-0.420E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867698411E+04 0.23520E-01 -0.13419E+01 1704 0.443E+00 0.787E-01
DAV: 2 -0.242870034469E+04 -0.23361E-01 -0.27979E-01 1914 0.587E-01 0.451E-01
DAV: 3 -0.242869821450E+04 0.21302E-02 -0.69634E-03 2058 0.115E-01 0.278E-01
DAV: 4 -0.242869688429E+04 0.13302E-02 -0.38057E-03 2067 0.113E-01 0.854E-02
DAV: 5 -0.242869671939E+04 0.16490E-03 -0.20672E-03 2076 0.684E-02 0.782E-02
DAV: 6 -0.242869661144E+04 0.10795E-03 -0.59360E-04 1995 0.303E-02 0.620E-02
DAV: 7 -0.242869644261E+04 0.16883E-03 -0.59984E-05 1824 0.174E-02 0.563E-02
DAV: 8 -0.242869637220E+04 0.70406E-04 -0.47406E-05 1950 0.967E-03 0.560E-02
DAV: 9 -0.242869661051E+04 -0.23830E-03 -0.24963E-05 1905 0.265E-02 0.581E-02
DAV: 10 -0.242869755062E+04 -0.94012E-03 -0.11095E-03 2859 0.140E-01 0.690E-02
DAV: 11 -0.242869882859E+04 -0.12780E-02 -0.30604E-03 2256 0.117E-01 0.119E-01
DAV: 12 -0.242869827382E+04 0.55477E-03 -0.18974E-03 2049 0.669E-02 0.119E-01
DAV: 13 -0.242869754497E+04 0.72885E-03 -0.61871E-04 2643 0.695E-02 0.911E-02
DAV: 14 -0.242869630169E+04 0.12433E-02 -0.12981E-03 2778 0.144E-01 0.765E-02
DAV: 15 -0.242869567850E+04 0.62319E-03 -0.31750E-03 2103 0.935E-02 0.924E-02
DAV: 16 -0.242869549336E+04 0.18514E-03 -0.94676E-04 2031 0.375E-02 0.116E-01
DAV: 17 -0.242869543697E+04 0.56391E-04 -0.54181E-05 1887 0.799E-03 0.118E-01
DAV: 18 -0.242869563359E+04 -0.19663E-03 -0.55640E-06 1482 0.131E-02 0.110E-01
DAV: 19 -0.242869598411E+04 -0.35052E-03 -0.65515E-05 2031 0.289E-02 0.959E-02
DAV: 20 -0.242869607750E+04 -0.93393E-04 -0.11468E-04 1977 0.119E-02 0.907E-02
DAV: 21 -0.242869646131E+04 -0.38380E-03 -0.58557E-05 2310 0.439E-02 0.721E-02
DAV: 22 -0.242869757093E+04 -0.11096E-02 -0.99544E-04 2742 0.165E-01 0.662E-02
DAV: 23 -0.242869830115E+04 -0.73022E-03 -0.32246E-03 2040 0.650E-02 0.782E-02
DAV: 24 -0.242869846110E+04 -0.15995E-03 -0.44834E-04 2040 0.238E-02 0.830E-02
DAV: 25 -0.242869840755E+04 0.53551E-04 -0.11284E-05 1383 0.540E-03 0.838E-02
DAV: 26 -0.242869835923E+04 0.48318E-04 -0.27827E-06 1284 0.422E-03 0.832E-02
DAV: 27 -0.242869807014E+04 0.28910E-03 -0.19837E-05 1752 0.246E-02 0.784E-02
DAV: 28 -0.242869749609E+04 0.57405E-03 -0.23533E-04 2328 0.550E-02 0.767E-02
DAV: 29 -0.242869719767E+04 0.29842E-03 -0.40619E-04 2067 0.396E-02 0.723E-02
DAV: 30 -0.242869716671E+04 0.30958E-04 -0.24939E-04 1968 0.170E-02 0.614E-02
DAV: 31 -0.242869716900E+04 -0.22835E-05 -0.51472E-06 1140 0.240E-03
104 F= -.24286972E+04 E0= -.24287087E+04 d E =-.252435E-02
curvature: 67.09 expect dE= 0.314E+01 dE for cont linesearch 0.114E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6271 next Energy= -2428.700795 (dE=-0.615E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868767309E+04 0.94936E-02 -0.70288E+00 1704 0.321E+00 0.566E-01
DAV: 2 -0.242870020573E+04 -0.12533E-01 -0.14787E-01 1914 0.424E-01 0.328E-01
DAV: 3 -0.242869906090E+04 0.11448E-02 -0.40540E-03 2067 0.768E-02 0.215E-01
DAV: 4 -0.242869849190E+04 0.56900E-03 -0.64611E-03 2328 0.871E-02 0.163E-01
DAV: 5 -0.242869767945E+04 0.81244E-03 -0.38278E-03 2121 0.665E-02 0.857E-02
DAV: 6 -0.242869772109E+04 -0.41639E-04 -0.61882E-04 1914 0.258E-02 0.889E-02
DAV: 7 -0.242869770135E+04 0.19745E-04 -0.76419E-06 1464 0.326E-03 0.872E-02
DAV: 8 -0.242869822741E+04 -0.52606E-03 -0.55831E-04 2112 0.290E-02 0.138E-01
DAV: 9 -0.242869877168E+04 -0.54427E-03 -0.45120E-04 2049 0.281E-02 0.202E-01
DAV: 10 -0.242869931754E+04 -0.54587E-03 -0.17149E-04 2337 0.487E-02 0.259E-01
DAV: 11 -0.242870138208E+04 -0.20645E-02 -0.23856E-03 2319 0.143E-01 0.473E-01
DAV: 12 -0.242870217044E+04 -0.78836E-03 -0.28114E-03 2004 0.485E-02 0.503E-01
DAV: 13 -0.242870213444E+04 0.36008E-04 -0.93198E-05 1968 0.932E-03 0.491E-01
DAV: 14 -0.242870214381E+04 -0.93706E-05 -0.19530E-06 1203 0.147E-03
105 F= -.24287021E+04 E0= -.24287119E+04 d E =-.749915E-02
curvature: -1.69 expect dE=-0.308E-01 dE for cont linesearch -0.358E-05
trial: gam= 1.08584 g(F)= 0.182E-01 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.134E+00)
search vector abs. value= 0.668E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870301139E+04 -0.87696E-03 -0.92429E-01 1704 0.116E+00 0.518E-01
DAV: 2 -0.242870265297E+04 0.35842E-03 -0.34195E-02 2004 0.206E-01 0.309E-01
DAV: 3 -0.242870193725E+04 0.71572E-03 -0.17806E-02 2229 0.916E-02 0.221E-01
DAV: 4 -0.242870108577E+04 0.85149E-03 -0.48022E-03 2247 0.665E-02 0.810E-02
DAV: 5 -0.242870061444E+04 0.47133E-03 -0.88174E-04 2319 0.726E-02 0.447E-02
DAV: 6 -0.242870037340E+04 0.24104E-03 -0.81021E-04 2058 0.453E-02 0.509E-02
DAV: 7 -0.242870047298E+04 -0.99586E-04 -0.20936E-04 1977 0.154E-02 0.614E-02
DAV: 8 -0.242870055770E+04 -0.84712E-04 -0.13807E-05 1536 0.103E-02 0.610E-02
DAV: 9 -0.242870224012E+04 -0.16824E-02 -0.16417E-03 2931 0.210E-01 0.877E-02
DAV: 10 -0.242869996797E+04 0.22722E-02 -0.19555E-03 2796 0.247E-01 0.715E-02
DAV: 11 -0.242869967863E+04 0.28934E-03 -0.17280E-03 2004 0.413E-02 0.780E-02
DAV: 12 -0.242869998682E+04 -0.30819E-03 -0.15227E-04 1959 0.257E-02 0.685E-02
DAV: 13 -0.242869765807E+04 0.23288E-02 -0.38847E-04 2589 0.118E-01 0.175E-01
DAV: 14 -0.242869580448E+04 0.18536E-02 -0.16700E-03 2076 0.646E-02 0.244E-01
DAV: 15 -0.242869831123E+04 -0.25067E-02 -0.10516E-03 2301 0.881E-02 0.122E-01
DAV: 16 -0.242870056459E+04 -0.22534E-02 -0.41143E-03 2697 0.224E-01 0.445E-02
DAV: 17 -0.242870309465E+04 -0.25301E-02 -0.92689E-03 2373 0.216E-01 0.130E-01
DAV: 18 -0.242870388583E+04 -0.79117E-03 -0.60577E-03 1923 0.750E-02 0.187E-01
DAV: 19 -0.242870437053E+04 -0.48471E-03 -0.69247E-05 2211 0.266E-02 0.192E-01
DAV: 20 -0.242870386341E+04 0.50712E-03 -0.83419E-05 2265 0.275E-02 0.196E-01
DAV: 21 -0.242870283974E+04 0.10237E-02 -0.29809E-04 2364 0.638E-02 0.195E-01
DAV: 22 -0.242870180843E+04 0.10313E-02 -0.79826E-04 2292 0.860E-02 0.197E-01
DAV: 23 -0.242870168351E+04 0.12492E-03 -0.10866E-03 1995 0.362E-02 0.168E-01
DAV: 24 -0.242870170824E+04 -0.24737E-04 -0.73953E-05 1914 0.827E-03 0.162E-01
DAV: 25 -0.242870164039E+04 0.67854E-04 -0.28371E-06 1446 0.815E-03 0.164E-01
DAV: 26 -0.242870563346E+04 -0.39931E-02 -0.23546E-03 2706 0.271E-01 0.198E-01
DAV: 27 -0.242871240526E+04 -0.67718E-02 -0.11170E-02 2319 0.220E-01 0.319E-01
DAV: 28 -0.242871206595E+04 0.33931E-03 -0.63241E-03 1914 0.749E-02 0.379E-01
DAV: 29 -0.242871198870E+04 0.77250E-04 -0.13725E-04 2094 0.111E-02 0.378E-01
DAV: 30 -0.242871166254E+04 0.32616E-03 -0.36910E-06 1437 0.843E-03 0.376E-01
DAV: 31 -0.242870924796E+04 0.24146E-02 -0.32244E-04 2562 0.667E-02 0.353E-01
DAV: 32 -0.242870618836E+04 0.30596E-02 -0.12464E-03 2319 0.105E-01 0.322E-01
DAV: 33 -0.242870662951E+04 -0.44115E-03 -0.11268E-03 1887 0.306E-02 0.291E-01
DAV: 34 -0.242870681402E+04 -0.18450E-03 -0.19878E-05 1653 0.823E-03 0.292E-01
DAV: 35 -0.242870681579E+04 -0.17780E-05 -0.10009E-05 1131 0.328E-03
106 F= -.24287068E+04 E0= -.24287152E+04 d E =-.467199E-02
trial-energy change: -0.004672 1 .order -0.002242 -0.002594 -0.001889
step: 0.4937(harm= 0.4937) dis= 0.00988 next Energy= -2428.706919 (dE=-0.478E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869950560E+04 0.73084E-02 -0.66471E+00 1704 0.311E+00 0.625E-01
DAV: 2 -0.242870749565E+04 -0.79900E-02 -0.14555E-01 1986 0.455E-01 0.358E-01
DAV: 3 -0.242870605042E+04 0.14452E-02 -0.17818E-02 2049 0.151E-01 0.243E-01
DAV: 4 -0.242870505149E+04 0.99892E-03 -0.69378E-03 2238 0.826E-02 0.160E-01
DAV: 5 -0.242870400379E+04 0.10477E-02 -0.33828E-03 2058 0.732E-02 0.799E-02
DAV: 6 -0.242870329946E+04 0.70433E-03 -0.96413E-04 2229 0.757E-02 0.672E-02
DAV: 7 -0.242870336761E+04 -0.68148E-04 -0.89080E-04 1923 0.304E-02 0.714E-02
DAV: 8 -0.242870339264E+04 -0.25028E-04 -0.13218E-05 1545 0.385E-03 0.744E-02
DAV: 9 -0.242870324565E+04 0.14699E-03 -0.10384E-04 2022 0.124E-02 0.670E-02
DAV: 10 -0.242870365941E+04 -0.41376E-03 -0.61605E-03 2040 0.924E-02 0.430E-01
DAV: 11 -0.242870329206E+04 0.36735E-03 -0.32563E-03 2058 0.806E-02 0.128E-01
DAV: 12 -0.242870356322E+04 -0.27116E-03 -0.15025E-03 2013 0.530E-02 0.329E-01
DAV: 13 -0.242870341500E+04 0.14822E-03 -0.12647E-03 2067 0.549E-02 0.173E-01
DAV: 14 -0.242872574926E+04 -0.22334E-01 -0.82496E-02 2049 0.411E-01 0.122E+00
DAV: 15 -0.242870291331E+04 0.22836E-01 -0.66778E-02 2085 0.398E-01 0.187E-01
DAV: 16 -0.242870249838E+04 0.41492E-03 -0.95514E-03 2058 0.114E-01 0.278E-01
DAV: 17 -0.242870160171E+04 0.89667E-03 -0.22258E-03 2130 0.107E-01 0.545E-01
DAV: 18 -0.242870135557E+04 0.24614E-03 -0.17479E-03 2049 0.486E-02 0.618E-01
DAV: 19 -0.242870119715E+04 0.15842E-03 -0.25948E-04 1896 0.155E-02 0.580E-01
DAV: 20 -0.242870136342E+04 -0.16627E-03 -0.73864E-04 2067 0.430E-02 0.430E-01
DAV: 21 -0.242870144311E+04 -0.79691E-04 -0.11854E-04 1896 0.146E-02 0.462E-01
DAV: 22 -0.242870116948E+04 0.27363E-03 -0.10545E-04 2166 0.207E-02 0.412E-01
DAV: 23 -0.242870123750E+04 -0.68023E-04 -0.65478E-05 2031 0.106E-02 0.406E-01
DAV: 24 -0.242870133237E+04 -0.94868E-04 -0.42024E-05 1923 0.124E-02 0.367E-01
DAV: 25 -0.242870174828E+04 -0.41591E-03 -0.53562E-04 2094 0.480E-02 0.238E-01
DAV: 26 -0.242870245266E+04 -0.70438E-03 -0.66479E-04 2103 0.565E-02 0.157E-01
DAV: 27 -0.242870320437E+04 -0.75171E-03 -0.80422E-04 2040 0.584E-02 0.164E-01
DAV: 28 -0.242870340775E+04 -0.20338E-03 -0.48411E-04 2022 0.242E-02 0.151E-01
DAV: 29 -0.242870346723E+04 -0.59481E-04 -0.26826E-05 1752 0.640E-03 0.151E-01
DAV: 30 -0.242870349444E+04 -0.27209E-04 -0.29154E-06 1239 0.262E-03 0.153E-01
DAV: 31 -0.242870354128E+04 -0.46840E-04 -0.21140E-06 1311 0.408E-03 0.158E-01
DAV: 32 -0.242870390788E+04 -0.36661E-03 -0.57019E-05 2139 0.339E-02 0.192E-01
DAV: 33 -0.242870435918E+04 -0.45130E-03 -0.20424E-04 2193 0.406E-02 0.225E-01
DAV: 34 -0.242870445462E+04 -0.95443E-04 -0.22713E-04 1950 0.151E-02 0.218E-01
DAV: 35 -0.242870459701E+04 -0.14238E-03 -0.23860E-06 1500 0.109E-02 0.225E-01
DAV: 36 -0.242870474933E+04 -0.15233E-03 -0.18950E-05 1662 0.113E-02 0.234E-01
DAV: 37 -0.242870534833E+04 -0.59900E-03 -0.79436E-05 2274 0.428E-02 0.257E-01
DAV: 38 -0.242870593987E+04 -0.59154E-03 -0.24951E-04 2166 0.403E-02 0.280E-01
DAV: 39 -0.242870593098E+04 0.88839E-05 -0.21974E-04 1887 0.138E-02 0.266E-01
DAV: 40 -0.242870593676E+04 -0.57770E-05 -0.30647E-06 1221 0.182E-03
107 F= -.24287059E+04 E0= -.24287155E+04 d E =-.379296E-02
curvature: -8.52 expect dE=-0.106E+00 dE for cont linesearch -0.190E-03
ZBRENT: extrapolating
opt : 0.6292 next Energy= -2428.706198 (dE=-0.405E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870454892E+04 0.13821E-02 -0.94330E-01 1704 0.117E+00 0.336E-01
DAV: 2 -0.242870521403E+04 -0.66512E-03 -0.20165E-02 1995 0.169E-01 0.174E-01
DAV: 3 -0.242870430411E+04 0.90992E-03 -0.18794E-03 2121 0.777E-02 0.110E-01
DAV: 4 -0.242870357322E+04 0.73089E-03 -0.26254E-03 2382 0.788E-02 0.864E-02
DAV: 5 -0.242870270634E+04 0.86687E-03 -0.10540E-03 2175 0.691E-02 0.723E-02
DAV: 6 -0.242870330841E+04 -0.60206E-03 -0.65888E-04 2067 0.446E-02 0.762E-02
DAV: 7 -0.242870332006E+04 -0.11652E-04 -0.16231E-04 1986 0.128E-02 0.666E-02
DAV: 8 -0.242870494172E+04 -0.16217E-02 -0.95154E-04 3039 0.153E-01 0.742E-02
DAV: 9 -0.242870960048E+04 -0.46588E-02 -0.75565E-03 2607 0.250E-01 0.198E-01
DAV: 10 -0.242870683372E+04 0.27668E-02 -0.47686E-03 2094 0.139E-01 0.197E-01
DAV: 11 -0.242870564578E+04 0.11879E-02 -0.18040E-03 2517 0.770E-02 0.145E-01
DAV: 12 -0.242870550958E+04 0.13620E-03 -0.88811E-04 2031 0.360E-02 0.111E-01
DAV: 13 -0.242870350278E+04 0.20068E-02 -0.12093E-03 3057 0.154E-01 0.916E-02
DAV: 14 -0.242870140887E+04 0.20939E-02 -0.44796E-03 2481 0.158E-01 0.143E-01
DAV: 15 -0.242870160415E+04 -0.19529E-03 -0.34988E-03 1905 0.563E-02 0.163E-01
DAV: 16 -0.242870177181E+04 -0.16766E-03 -0.40396E-05 1905 0.106E-02 0.160E-01
DAV: 17 -0.242870222467E+04 -0.45286E-03 -0.42537E-05 2058 0.265E-02 0.146E-01
DAV: 18 -0.242870248845E+04 -0.26378E-03 -0.10455E-04 1995 0.166E-02 0.144E-01
DAV: 19 -0.242870321004E+04 -0.72159E-03 -0.90695E-05 2373 0.551E-02 0.129E-01
DAV: 20 -0.242870441581E+04 -0.12058E-02 -0.83658E-04 2517 0.116E-01 0.131E-01
DAV: 21 -0.242870459751E+04 -0.18170E-03 -0.15472E-03 1923 0.326E-02 0.107E-01
DAV: 22 -0.242870460023E+04 -0.27151E-05 -0.19013E-05 1653 0.423E-03
108 F= -.24287046E+04 E0= -.24287156E+04 d E =-.245642E-02
curvature: -11.73 expect dE=-0.214E+00 dE for cont linesearch -0.177E-06
trial: gam= 0.92253 g(F)= 0.182E-01 g(S)= 0.000E+00 ort =-0.100E-03 (trialstep = 0.233E+00)
search vector abs. value= 0.586E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870408864E+04 0.50887E-03 -0.23846E+00 1704 0.187E+00 0.351E-01
DAV: 2 -0.242870778443E+04 -0.36958E-02 -0.51532E-02 1950 0.253E-01 0.205E-01
DAV: 3 -0.242870704261E+04 0.74182E-03 -0.28387E-03 2103 0.613E-02 0.146E-01
DAV: 4 -0.242870631550E+04 0.72711E-03 -0.29304E-03 2382 0.668E-02 0.113E-01
DAV: 5 -0.242870489281E+04 0.14227E-02 -0.12399E-03 2346 0.827E-02 0.116E-01
DAV: 6 -0.242870609975E+04 -0.12069E-02 -0.90470E-04 2265 0.678E-02 0.845E-02
DAV: 7 -0.242870663199E+04 -0.53224E-03 -0.89703E-04 2382 0.548E-02 0.730E-02
DAV: 8 -0.242870758741E+04 -0.95543E-03 -0.68368E-04 2643 0.936E-02 0.731E-02
DAV: 9 -0.242870962840E+04 -0.20410E-02 -0.21550E-03 2409 0.155E-01 0.134E-01
DAV: 10 -0.242870842203E+04 0.12064E-02 -0.25862E-03 2094 0.974E-02 0.152E-01
DAV: 11 -0.242870808148E+04 0.34056E-03 -0.65823E-04 2094 0.336E-02 0.124E-01
DAV: 12 -0.242870796905E+04 0.11242E-03 -0.20050E-04 2067 0.182E-02 0.106E-01
DAV: 13 -0.242870675881E+04 0.12102E-02 -0.50227E-04 2859 0.983E-02 0.965E-02
DAV: 14 -0.242870556226E+04 0.11965E-02 -0.20375E-03 2391 0.990E-02 0.113E-01
DAV: 15 -0.242870367694E+04 0.18853E-02 -0.17389E-03 2436 0.101E-01 0.186E-01
DAV: 16 -0.242870584650E+04 -0.21696E-02 -0.16466E-03 2265 0.113E-01 0.932E-02
DAV: 17 -0.242870687522E+04 -0.10287E-02 -0.21696E-03 2490 0.920E-02 0.719E-02
DAV: 18 -0.242870771890E+04 -0.84368E-03 -0.15234E-03 2535 0.808E-02 0.848E-02
DAV: 19 -0.242870869435E+04 -0.97545E-03 -0.54679E-04 2562 0.825E-02 0.112E-01
DAV: 20 -0.242870919460E+04 -0.50025E-03 -0.11776E-03 2022 0.450E-02 0.151E-01
DAV: 21 -0.242870911032E+04 0.84284E-04 -0.68135E-05 1959 0.977E-03 0.153E-01
DAV: 22 -0.242870875351E+04 0.35681E-03 -0.45177E-05 2013 0.235E-02 0.138E-01
DAV: 23 -0.242870863693E+04 0.11658E-03 -0.26506E-04 1914 0.175E-02 0.110E-01
DAV: 24 -0.242870879833E+04 -0.16139E-03 -0.10349E-05 1545 0.118E-02 0.111E-01
DAV: 25 -0.242870881206E+04 -0.13734E-04 -0.13111E-05 1320 0.315E-03 0.114E-01
DAV: 26 -0.242870891290E+04 -0.10084E-03 -0.13814E-06 1392 0.696E-03 0.115E-01
DAV: 27 -0.242870900360E+04 -0.90696E-04 -0.10955E-05 1500 0.672E-03 0.118E-01
DAV: 28 -0.242870893476E+04 0.68840E-04 -0.52932E-06 1239 0.478E-03 0.118E-01
DAV: 29 -0.242870893309E+04 0.16644E-05 -0.98827E-07 924 0.869E-04
109 F= -.24287089E+04 E0= -.24287187E+04 d E =-.433287E-02
trial-energy change: -0.004333 1 .order -0.003350 -0.004226 -0.002474
step: 0.2956(harm= 0.5622) dis= 0.00568 next Energy= -2428.709283 (dE=-0.468E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870917504E+04 -0.24028E-03 -0.17116E-01 1704 0.500E-01 0.148E-01
DAV: 2 -0.242870855845E+04 0.61659E-03 -0.53555E-03 2130 0.106E-01 0.103E-01
DAV: 3 -0.242870818602E+04 0.37244E-03 -0.28521E-03 2040 0.597E-02 0.838E-02
DAV: 4 -0.242870768820E+04 0.49782E-03 -0.51489E-04 2202 0.444E-02 0.583E-02
DAV: 5 -0.242870680553E+04 0.88267E-03 -0.32647E-04 2463 0.672E-02 0.709E-02
DAV: 6 -0.242870810458E+04 -0.12991E-02 -0.44849E-04 2526 0.108E-01 0.547E-02
DAV: 7 -0.242870973212E+04 -0.16275E-02 -0.30095E-03 2562 0.138E-01 0.101E-01
DAV: 8 -0.242871145499E+04 -0.17229E-02 -0.33378E-03 2112 0.101E-01 0.167E-01
DAV: 9 -0.242871040085E+04 0.10541E-02 -0.15287E-03 2076 0.676E-02 0.183E-01
DAV: 10 -0.242870950496E+04 0.89589E-03 -0.76838E-04 2490 0.571E-02 0.141E-01
DAV: 11 -0.242870867257E+04 0.83239E-03 -0.13492E-03 2463 0.769E-02 0.907E-02
DAV: 12 -0.242870840278E+04 0.26979E-03 -0.60837E-04 2040 0.389E-02 0.924E-02
DAV: 13 -0.242870738203E+04 0.10207E-02 -0.36352E-04 2823 0.865E-02 0.104E-01
DAV: 14 -0.242870664906E+04 0.73297E-03 -0.10083E-03 2202 0.638E-02 0.110E-01
DAV: 15 -0.242870616522E+04 0.48385E-03 -0.65342E-04 2193 0.437E-02 0.129E-01
DAV: 16 -0.242870617869E+04 -0.13470E-04 -0.18443E-04 1914 0.129E-02 0.135E-01
DAV: 17 -0.242870606746E+04 0.11123E-03 -0.28703E-06 1365 0.734E-03 0.140E-01
DAV: 18 -0.242870611314E+04 -0.45686E-04 -0.10215E-04 1824 0.983E-03 0.147E-01
DAV: 19 -0.242870685121E+04 -0.73806E-03 -0.59490E-05 2211 0.441E-02 0.139E-01
DAV: 20 -0.242870855352E+04 -0.17023E-02 -0.86932E-04 2445 0.146E-01 0.167E-01
DAV: 21 -0.242871035524E+04 -0.18017E-02 -0.33991E-03 2283 0.144E-01 0.182E-01
DAV: 22 -0.242871091727E+04 -0.56203E-03 -0.31373E-03 1941 0.546E-02 0.152E-01
DAV: 23 -0.242871065634E+04 0.26092E-03 -0.58898E-05 2004 0.164E-02 0.146E-01
DAV: 24 -0.242871057474E+04 0.81604E-04 -0.96420E-05 1860 0.145E-02 0.158E-01
DAV: 25 -0.242871054878E+04 0.25960E-04 -0.39534E-05 1743 0.842E-03 0.171E-01
DAV: 26 -0.242871066464E+04 -0.11586E-03 -0.62317E-06 1320 0.537E-03 0.180E-01
DAV: 27 -0.242871097013E+04 -0.30548E-03 -0.71390E-05 1968 0.104E-02 0.218E-01
DAV: 28 -0.242871056382E+04 0.40631E-03 -0.14799E-05 1662 0.199E-02 0.203E-01
DAV: 29 -0.242871057950E+04 -0.15682E-04 -0.17651E-05 1500 0.316E-03 0.205E-01
DAV: 30 -0.242871025059E+04 0.32891E-03 -0.19959E-05 1698 0.152E-02 0.189E-01
DAV: 31 -0.242870979520E+04 0.45539E-03 -0.73912E-05 2085 0.240E-02 0.168E-01
DAV: 32 -0.242870905174E+04 0.74346E-03 -0.18792E-04 2220 0.472E-02 0.136E-01
DAV: 33 -0.242870860409E+04 0.44765E-03 -0.34285E-04 2094 0.386E-02 0.120E-01
DAV: 34 -0.242870841341E+04 0.19069E-03 -0.22391E-04 2013 0.223E-02 0.121E-01
DAV: 35 -0.242870833967E+04 0.73733E-04 -0.20284E-05 1500 0.612E-03 0.119E-01
DAV: 36 -0.242870784430E+04 0.49537E-03 -0.57445E-05 2139 0.378E-02 0.102E-01
DAV: 37 -0.242870731282E+04 0.53148E-03 -0.23455E-04 2256 0.436E-02 0.940E-02
DAV: 38 -0.242870711399E+04 0.19883E-03 -0.27865E-04 2022 0.221E-02 0.957E-02
DAV: 39 -0.242870712934E+04 -0.15356E-04 -0.47475E-05 1743 0.666E-03 0.100E-01
DAV: 40 -0.242870714270E+04 -0.13356E-04 -0.63353E-07 1005 0.166E-03 0.996E-02
DAV: 41 -0.242870712487E+04 0.17835E-04 -0.27781E-06 969 0.185E-03 0.960E-02
DAV: 42 -0.242870720235E+04 -0.77488E-04 -0.59424E-07 1329 0.665E-03 0.943E-02
DAV: 43 -0.242870727497E+04 -0.72612E-04 -0.11622E-05 1509 0.767E-03 0.919E-02
DAV: 44 -0.242870731699E+04 -0.42022E-04 -0.13639E-05 1338 0.541E-03 0.895E-02
DAV: 45 -0.242870730894E+04 0.80456E-05 -0.24559E-06 924 0.187E-03
110 F= -.24287073E+04 E0= -.24287209E+04 d E =-.270872E-02
curvature: -3.12 expect dE=-0.304E-01 dE for cont linesearch -0.464E-03
ZBRENT: increasing intervall
opt : 0.4205 next Energy= -2428.708316 (dE=-0.372E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870712738E+04 0.18961E-03 -0.68467E-01 1704 0.100E+00 0.200E-01
DAV: 2 -0.242870774480E+04 -0.61742E-03 -0.15051E-02 1986 0.141E-01 0.131E-01
DAV: 3 -0.242870694494E+04 0.79986E-03 -0.13676E-03 2139 0.557E-02 0.129E-01
DAV: 4 -0.242870664877E+04 0.29616E-03 -0.55387E-04 2058 0.284E-02 0.128E-01
DAV: 5 -0.242870727371E+04 -0.62494E-03 -0.94105E-05 2175 0.297E-02 0.120E-01
DAV: 6 -0.242870812286E+04 -0.84915E-03 -0.64387E-04 2418 0.701E-02 0.105E-01
DAV: 7 -0.242870932241E+04 -0.11996E-02 -0.20242E-03 2355 0.133E-01 0.105E-01
DAV: 8 -0.242871089505E+04 -0.15726E-02 -0.32500E-03 2211 0.118E-01 0.147E-01
DAV: 9 -0.242870910668E+04 0.17884E-02 -0.27241E-03 2130 0.134E-01 0.130E-01
DAV: 10 -0.242870712074E+04 0.19859E-02 -0.35356E-03 2427 0.153E-01 0.147E-01
DAV: 11 -0.242870532880E+04 0.17919E-02 -0.41502E-03 2292 0.114E-01 0.200E-01
DAV: 12 -0.242870417463E+04 0.11542E-02 -0.14411E-03 2076 0.580E-02 0.252E-01
DAV: 13 -0.242870642821E+04 -0.22536E-02 -0.60166E-04 2445 0.846E-02 0.146E-01
DAV: 14 -0.242870690709E+04 -0.47888E-03 -0.62281E-04 2013 0.314E-02 0.133E-01
DAV: 15 -0.242870732742E+04 -0.42034E-03 -0.96511E-05 2364 0.325E-02 0.112E-01
DAV: 16 -0.242870773111E+04 -0.40368E-03 -0.74770E-05 2040 0.330E-02 0.955E-02
DAV: 17 -0.242870838566E+04 -0.65456E-03 -0.11804E-04 2526 0.578E-02 0.744E-02
DAV: 18 -0.242870881175E+04 -0.42609E-03 -0.49490E-04 2040 0.434E-02 0.764E-02
DAV: 19 -0.242870884656E+04 -0.34812E-04 -0.28187E-04 1932 0.168E-02 0.780E-02
DAV: 20 -0.242870883964E+04 0.69286E-05 -0.27985E-06 1149 0.198E-03
111 F= -.24287088E+04 E0= -.24287208E+04 d E =-.423941E-02
curvature: -6.77 expect dE=-0.686E-01 dE for cont linesearch -0.308E-03
ZBRENT: increasing intervall
opt : 0.6703 next Energy= -2428.709089 (dE=-0.449E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870471358E+04 0.41330E-02 -0.27388E+00 1704 0.200E+00 0.366E-01
DAV: 2 -0.242870921581E+04 -0.45022E-02 -0.59391E-02 1932 0.271E-01 0.220E-01
DAV: 3 -0.242870846105E+04 0.75476E-03 -0.38733E-03 2103 0.680E-02 0.161E-01
DAV: 4 -0.242870767254E+04 0.78851E-03 -0.33639E-03 2346 0.646E-02 0.127E-01
DAV: 5 -0.242870587671E+04 0.17958E-02 -0.11488E-03 2301 0.812E-02 0.153E-01
DAV: 6 -0.242870758536E+04 -0.17086E-02 -0.11600E-03 2418 0.825E-02 0.891E-02
DAV: 7 -0.242870832617E+04 -0.74081E-03 -0.13689E-03 2382 0.674E-02 0.745E-02
DAV: 8 -0.242870896182E+04 -0.63565E-03 -0.76208E-04 2328 0.628E-02 0.774E-02
DAV: 9 -0.242870965110E+04 -0.68928E-03 -0.30425E-04 2508 0.695E-02 0.826E-02
DAV: 10 -0.242871024413E+04 -0.59303E-03 -0.10012E-03 2031 0.553E-02 0.108E-01
DAV: 11 -0.242871028377E+04 -0.39637E-04 -0.33062E-04 1932 0.186E-02 0.120E-01
DAV: 12 -0.242870992151E+04 0.36226E-03 -0.19952E-05 1833 0.287E-02 0.114E-01
DAV: 13 -0.242870985268E+04 0.68830E-04 -0.10072E-04 1941 0.102E-02 0.105E-01
DAV: 14 -0.242870946695E+04 0.38574E-03 -0.38119E-05 2085 0.338E-02 0.996E-02
DAV: 15 -0.242870775368E+04 0.17133E-02 -0.96306E-04 2751 0.140E-01 0.132E-01
DAV: 16 -0.242870680292E+04 0.95076E-03 -0.27232E-03 2058 0.793E-02 0.154E-01
DAV: 17 -0.242870692780E+04 -0.12488E-03 -0.82720E-04 1887 0.285E-02 0.145E-01
DAV: 18 -0.242870692616E+04 0.16463E-05 -0.98855E-06 1500 0.320E-03
112 F= -.24287069E+04 E0= -.24287255E+04 d E =-.232593E-02
curvature: -5.47 expect dE=-0.113E+00 dE for cont linesearch -0.375E-04
trial: gam= 1.13783 g(F)= 0.206E-01 g(S)= 0.000E+00 ort =-0.200E-02 (trialstep = 0.242E+00)
search vector abs. value= 0.775E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870456415E+04 0.23637E-02 -0.34217E+00 1704 0.223E+00 0.419E-01
DAV: 2 -0.242870900044E+04 -0.44363E-02 -0.74469E-02 1950 0.307E-01 0.300E-01
DAV: 3 -0.242870502049E+04 0.39800E-02 -0.62808E-03 2094 0.112E-01 0.361E-01
DAV: 4 -0.242870683331E+04 -0.18128E-02 -0.21653E-03 1986 0.533E-02 0.333E-01
DAV: 5 -0.242870886560E+04 -0.20323E-02 -0.30784E-03 2625 0.931E-02 0.208E-01
DAV: 6 -0.242871070598E+04 -0.18404E-02 -0.63921E-03 2157 0.134E-01 0.171E-01
DAV: 7 -0.242871140501E+04 -0.69903E-03 -0.23172E-03 2004 0.639E-02 0.167E-01
DAV: 8 -0.242871161571E+04 -0.21070E-03 -0.26010E-04 2076 0.289E-02 0.157E-01
DAV: 9 -0.242871182604E+04 -0.21033E-03 -0.48998E-05 2121 0.323E-02 0.136E-01
DAV: 10 -0.242871235898E+04 -0.53294E-03 -0.50770E-04 2454 0.893E-02 0.972E-02
DAV: 11 -0.242871320600E+04 -0.84702E-03 -0.15722E-03 2256 0.908E-02 0.126E-01
DAV: 12 -0.242871322465E+04 -0.18652E-04 -0.11323E-03 1914 0.324E-02 0.159E-01
DAV: 13 -0.242871323304E+04 -0.83959E-05 -0.20495E-05 1689 0.578E-03
113 F= -.24287132E+04 E0= -.24287229E+04 d E =-.630689E-02
trial-energy change: -0.006307 1 .order -0.002801 -0.004433 -0.001169
step: 0.2537(harm= 0.3294) dis= 0.00543 next Energy= -2428.713260 (dE=-0.633E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871367051E+04 -0.44586E-03 -0.73557E-03 1851 0.108E-01 0.174E-01
DAV: 2 -0.242871251484E+04 0.11557E-02 -0.23435E-03 2895 0.899E-02 0.103E-01
DAV: 3 -0.242871219897E+04 0.31587E-03 -0.35893E-03 2085 0.679E-02 0.102E-01
DAV: 4 -0.242871187506E+04 0.32390E-03 -0.11572E-03 2166 0.442E-02 0.490E-02
DAV: 5 -0.242871161358E+04 0.26149E-03 -0.26545E-04 1995 0.318E-02 0.386E-02
DAV: 6 -0.242871103966E+04 0.57391E-03 -0.19600E-04 2544 0.632E-02 0.520E-02
DAV: 7 -0.242871206935E+04 -0.10297E-02 -0.48960E-04 2841 0.130E-01 0.448E-02
DAV: 8 -0.242871321901E+04 -0.11497E-02 -0.26015E-03 2418 0.117E-01 0.902E-02
DAV: 9 -0.242871287058E+04 0.34842E-03 -0.11967E-03 2022 0.479E-02 0.110E-01
DAV: 10 -0.242871296509E+04 -0.94513E-04 -0.29140E-04 1941 0.222E-02 0.843E-02
DAV: 11 -0.242871324680E+04 -0.28170E-03 -0.35701E-04 2022 0.238E-02 0.896E-02
DAV: 12 -0.242871315404E+04 0.92756E-04 -0.42409E-05 1815 0.126E-02 0.865E-02
DAV: 13 -0.242871309302E+04 0.61016E-04 -0.54214E-05 1878 0.120E-02 0.963E-02
DAV: 14 -0.242871198538E+04 0.11076E-02 -0.10617E-03 2985 0.142E-01 0.153E-01
DAV: 15 -0.242871087114E+04 0.11142E-02 -0.37948E-03 2400 0.149E-01 0.171E-01
DAV: 16 -0.242871075150E+04 0.11965E-03 -0.40289E-03 2004 0.733E-02 0.249E-01
DAV: 17 -0.242871098595E+04 -0.23445E-03 -0.20558E-04 2058 0.231E-02 0.257E-01
DAV: 18 -0.242871096025E+04 0.25699E-04 -0.40531E-05 1743 0.609E-03 0.249E-01
DAV: 19 -0.242871096933E+04 -0.90833E-05 -0.70284E-07 987 0.138E-03
114 F= -.24287110E+04 E0= -.24287290E+04 d E =-.404317E-02
curvature: -1.69 expect dE=-0.189E-01 dE for cont linesearch -0.892E-04
ZBRENT: increasing intervall
opt : 0.2761 next Energy= -2428.711148 (dE=-0.422E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871119622E+04 -0.23597E-03 -0.29307E-02 1716 0.207E-01 0.261E-01
DAV: 2 -0.242870986920E+04 0.13270E-02 -0.30084E-03 1995 0.648E-02 0.139E-01
DAV: 3 -0.242870742138E+04 0.24478E-02 -0.62770E-04 2508 0.813E-02 0.227E-01
DAV: 4 -0.242871035063E+04 -0.29292E-02 -0.32097E-03 2787 0.117E-01 0.135E-01
DAV: 5 -0.242871086623E+04 -0.51560E-03 -0.24052E-03 2058 0.512E-02 0.968E-02
DAV: 6 -0.242871129062E+04 -0.42439E-03 -0.50706E-04 2211 0.399E-02 0.771E-02
DAV: 7 -0.242871167288E+04 -0.38226E-03 -0.26832E-04 2265 0.491E-02 0.609E-02
DAV: 8 -0.242871214538E+04 -0.47250E-03 -0.44379E-04 2211 0.661E-02 0.633E-02
DAV: 9 -0.242871236009E+04 -0.21471E-03 -0.81598E-04 2013 0.321E-02 0.789E-02
DAV: 10 -0.242871239131E+04 -0.31213E-04 -0.45619E-05 1824 0.737E-03 0.823E-02
DAV: 11 -0.242871244529E+04 -0.53984E-04 -0.26020E-06 1365 0.635E-03 0.822E-02
DAV: 12 -0.242871232512E+04 0.12017E-03 -0.47352E-06 1464 0.126E-02 0.817E-02
DAV: 13 -0.242871264088E+04 -0.31576E-03 -0.26404E-04 2283 0.283E-02 0.126E-01
DAV: 14 -0.242871277480E+04 -0.13392E-03 -0.14265E-04 1995 0.157E-02 0.145E-01
DAV: 15 -0.242871277059E+04 0.42086E-05 -0.15208E-05 1338 0.404E-03
115 F= -.24287128E+04 E0= -.24287230E+04 d E =-.584444E-02
curvature: -3.39 expect dE=-0.677E-01 dE for cont linesearch -0.584E-04
trial: gam= 0.52563 g(F)= 0.200E-01 g(S)= 0.000E+00 ort = 0.366E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.238E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871436526E+04 -0.15905E-02 -0.12051E+00 1704 0.133E+00 0.313E-01
DAV: 2 -0.242871553473E+04 -0.11695E-02 -0.28956E-02 2067 0.204E-01 0.170E-01
DAV: 3 -0.242871481667E+04 0.71806E-03 -0.45603E-03 2040 0.839E-02 0.129E-01
DAV: 4 -0.242871418980E+04 0.62688E-03 -0.24337E-03 2319 0.571E-02 0.101E-01
DAV: 5 -0.242871317318E+04 0.10166E-02 -0.62049E-04 2094 0.554E-02 0.115E-01
DAV: 6 -0.242871447602E+04 -0.13028E-02 -0.60746E-04 2490 0.795E-02 0.796E-02
DAV: 7 -0.242871531953E+04 -0.84351E-03 -0.18295E-03 2409 0.811E-02 0.787E-02
DAV: 8 -0.242871632876E+04 -0.10092E-02 -0.10586E-03 2346 0.898E-02 0.969E-02
DAV: 9 -0.242871774940E+04 -0.14206E-02 -0.10532E-03 2364 0.103E-01 0.134E-01
DAV: 10 -0.242871600619E+04 0.17432E-02 -0.17414E-03 2220 0.121E-01 0.132E-01
DAV: 11 -0.242871478624E+04 0.12199E-02 -0.23166E-03 2391 0.104E-01 0.109E-01
DAV: 12 -0.242871398417E+04 0.80207E-03 -0.20861E-03 2247 0.819E-02 0.105E-01
DAV: 13 -0.242871158506E+04 0.23991E-02 -0.57009E-04 2823 0.113E-01 0.217E-01
DAV: 14 -0.242871465406E+04 -0.30690E-02 -0.12174E-03 2571 0.165E-01 0.724E-02
DAV: 15 -0.242871570991E+04 -0.10558E-02 -0.22067E-03 2373 0.896E-02 0.793E-02
DAV: 16 -0.242871665800E+04 -0.94809E-03 -0.12146E-03 2409 0.816E-02 0.103E-01
DAV: 17 -0.242871737741E+04 -0.71941E-03 -0.97018E-04 2058 0.552E-02 0.133E-01
DAV: 18 -0.242871746521E+04 -0.87798E-04 -0.21020E-04 2004 0.145E-02 0.141E-01
DAV: 19 -0.242871747935E+04 -0.14148E-04 -0.45365E-06 1203 0.243E-03 0.142E-01
DAV: 20 -0.242871747708E+04 0.22761E-05 -0.11508E-06 1032 0.111E-03
116 F= -.24287175E+04 E0= -.24287271E+04 d E =-.470648E-02
trial-energy change: -0.004706 1 .order -0.003852 -0.005464 -0.002241
step: 0.3077(harm= 0.4224) dis= 0.00369 next Energy= -2428.717751 (dE=-0.498E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871784943E+04 -0.37007E-03 -0.66392E-02 1716 0.312E-01 0.154E-01
DAV: 2 -0.242871666580E+04 0.11836E-02 -0.35987E-03 2508 0.103E-01 0.998E-02
DAV: 3 -0.242871615066E+04 0.51514E-03 -0.35390E-03 2022 0.710E-02 0.934E-02
DAV: 4 -0.242871555964E+04 0.59102E-03 -0.88394E-04 2211 0.527E-02 0.633E-02
DAV: 5 -0.242871494538E+04 0.61426E-03 -0.34483E-04 2067 0.491E-02 0.677E-02
DAV: 6 -0.242871667212E+04 -0.17267E-02 -0.83076E-04 2499 0.139E-01 0.713E-02
DAV: 7 -0.242871811616E+04 -0.14440E-02 -0.27713E-03 2328 0.105E-01 0.959E-02
DAV: 8 -0.242871519652E+04 0.29196E-02 -0.21268E-03 2472 0.204E-01 0.918E-02
DAV: 9 -0.242870775496E+04 0.74416E-02 -0.76385E-03 2598 0.269E-01 0.363E-01
DAV: 10 -0.242871206761E+04 -0.43126E-02 -0.45830E-03 2022 0.107E-01 0.182E-01
DAV: 11 -0.242871132305E+04 0.74456E-03 -0.47601E-04 1887 0.345E-02 0.220E-01
DAV: 12 -0.242871138206E+04 -0.59013E-04 -0.13209E-04 1932 0.977E-03 0.215E-01
DAV: 13 -0.242871042365E+04 0.95841E-03 -0.30287E-05 1635 0.277E-02 0.259E-01
DAV: 14 -0.242871080197E+04 -0.37831E-03 -0.15697E-04 1986 0.171E-02 0.252E-01
DAV: 15 -0.242870967016E+04 0.11318E-02 -0.22890E-04 2625 0.394E-02 0.307E-01
DAV: 16 -0.242870987831E+04 -0.20815E-03 -0.26596E-04 1995 0.182E-02 0.307E-01
DAV: 17 -0.242870980044E+04 0.77867E-04 -0.19553E-05 1509 0.613E-03 0.309E-01
DAV: 18 -0.242870979324E+04 0.71991E-05 -0.22855E-06 1014 0.158E-03
117 F= -.24287098E+04 E0= -.24287369E+04 d E =0.297735E-02
curvature: -1.29 expect dE=-0.217E-01 dE for cont linesearch -0.943E-04
ZBRENT: interpolating
opt : 0.2891 next Energy= -2428.709832 (dE= 0.294E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870954716E+04 0.25328E-03 -0.66895E-03 1752 0.997E-02 0.317E-01
DAV: 2 -0.242869817093E+04 0.11376E-01 -0.16562E-02 2733 0.180E-01 0.407E-01
DAV: 3 -0.242870024579E+04 -0.20749E-02 -0.33543E-03 1932 0.517E-02 0.403E-01
DAV: 4 -0.242870294699E+04 -0.27012E-02 -0.45235E-03 2769 0.800E-02 0.317E-01
DAV: 5 -0.242870462177E+04 -0.16748E-02 -0.96185E-03 2094 0.142E-01 0.294E-01
DAV: 6 -0.242871015589E+04 -0.55341E-02 -0.19373E-02 2535 0.171E-01 0.277E-01
DAV: 7 -0.242871302822E+04 -0.28723E-02 -0.65352E-03 2040 0.146E-01 0.361E-01
DAV: 8 -0.242871407698E+04 -0.10488E-02 -0.28363E-03 2004 0.631E-02 0.388E-01
DAV: 9 -0.242871324230E+04 0.83468E-03 -0.14548E-04 2103 0.308E-02 0.402E-01
DAV: 10 -0.242871557864E+04 -0.23363E-02 -0.96083E-05 2598 0.817E-02 0.405E-01
DAV: 11 -0.242872238597E+04 -0.68073E-02 -0.30190E-03 2814 0.226E-01 0.433E-01
DAV: 12 -0.242871596932E+04 0.64167E-02 -0.19716E-03 2427 0.186E-01 0.411E-01
DAV: 13 -0.242872644097E+04 -0.10472E-01 -0.12292E-03 2643 0.269E-01 0.498E-01
DAV: 14 -0.242872944017E+04 -0.29992E-02 -0.80923E-03 1995 0.847E-02 0.595E-01
DAV: 15 -0.242872672354E+04 0.27166E-02 -0.59475E-04 2067 0.589E-02 0.594E-01
DAV: 16 -0.242872588314E+04 0.84040E-03 -0.92700E-04 2247 0.517E-02 0.572E-01
DAV: 17 -0.242872187888E+04 0.40043E-02 -0.40551E-03 2643 0.138E-01 0.536E-01
DAV: 18 -0.242870990745E+04 0.11971E-01 -0.26878E-02 2796 0.427E-01 0.551E-01
DAV: 19 -0.242870823054E+04 0.16769E-02 -0.23915E-02 1986 0.166E-01 0.526E-01
DAV: 20 -0.242870832690E+04 -0.96357E-04 -0.19702E-03 2004 0.460E-02 0.515E-01
DAV: 21 -0.242870836957E+04 -0.42674E-04 -0.59730E-05 1995 0.898E-03 0.511E-01
DAV: 22 -0.242870888186E+04 -0.51229E-03 -0.12257E-05 1500 0.158E-02 0.503E-01
DAV: 23 -0.242870958746E+04 -0.70559E-03 -0.13643E-03 2346 0.698E-02 0.415E-01
DAV: 24 -0.242870926086E+04 0.32659E-03 -0.77541E-03 2193 0.970E-02 0.252E-01
DAV: 25 -0.242870903641E+04 0.22445E-03 -0.15089E-03 1932 0.439E-02 0.209E-01
DAV: 26 -0.242870790378E+04 0.11326E-02 -0.42746E-04 2643 0.493E-02 0.207E-01
DAV: 27 -0.242870795741E+04 -0.53637E-04 -0.39195E-04 1968 0.206E-02 0.220E-01
DAV: 28 -0.242870878343E+04 -0.82601E-03 -0.41955E-05 1788 0.292E-02 0.226E-01
DAV: 29 -0.242871376252E+04 -0.49791E-02 -0.19253E-03 2697 0.181E-01 0.306E-01
DAV: 30 -0.242871806784E+04 -0.43053E-02 -0.33198E-03 2094 0.135E-01 0.385E-01
DAV: 31 -0.242871779465E+04 0.27319E-03 -0.22179E-03 1923 0.465E-02 0.357E-01
DAV: 32 -0.242871770597E+04 0.88682E-04 -0.72416E-05 2022 0.897E-03 0.358E-01
DAV: 33 -0.242871771944E+04 -0.13475E-04 -0.18201E-05 1410 0.732E-03 0.350E-01
DAV: 34 -0.242871854165E+04 -0.82221E-03 -0.20324E-04 2355 0.458E-02 0.330E-01
DAV: 35 -0.242871784814E+04 0.69351E-03 -0.23576E-04 2094 0.258E-02 0.316E-01
DAV: 36 -0.242871950965E+04 -0.16615E-02 -0.76474E-05 2184 0.508E-02 0.332E-01
DAV: 37 -0.242871533475E+04 0.41749E-02 -0.96274E-04 2472 0.108E-01 0.256E-01
DAV: 38 -0.242871312932E+04 0.22054E-02 -0.12679E-03 2319 0.804E-02 0.221E-01
DAV: 39 -0.242871213035E+04 0.99897E-03 -0.96906E-04 2067 0.522E-02 0.217E-01
DAV: 40 -0.242871209564E+04 0.34712E-04 -0.28552E-04 1887 0.175E-02 0.228E-01
DAV: 41 -0.242871200300E+04 0.92637E-04 -0.58604E-06 1374 0.620E-03 0.228E-01
DAV: 42 -0.242871200855E+04 -0.55446E-05 -0.73320E-06 1041 0.275E-03
118 F= -.24287120E+04 E0= -.24287332E+04 d E =0.762048E-03
curvature: -0.53 expect dE=-0.891E-02 dE for cont linesearch -0.901E-05
trial: gam= 1.09456 g(F)= 0.169E-01 g(S)= 0.000E+00 ort =-0.201E-02 (trialstep = 0.206E+00)
search vector abs. value= 0.298E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871243180E+04 -0.42880E-03 -0.98498E-01 1704 0.120E+00 0.340E-01
DAV: 2 -0.242871100895E+04 0.14229E-02 -0.24880E-02 2067 0.205E-01 0.211E-01
DAV: 3 -0.242870807036E+04 0.29386E-02 -0.46737E-03 2193 0.121E-01 0.186E-01
DAV: 4 -0.242870654874E+04 0.15216E-02 -0.24835E-03 2031 0.724E-02 0.197E-01
DAV: 5 -0.242871062997E+04 -0.40812E-02 -0.11501E-03 2265 0.120E-01 0.208E-01
DAV: 6 -0.242871410515E+04 -0.34752E-02 -0.44321E-03 2445 0.157E-01 0.213E-01
DAV: 7 -0.242871796113E+04 -0.38560E-02 -0.49715E-03 2364 0.156E-01 0.231E-01
DAV: 8 -0.242872381758E+04 -0.58564E-02 -0.20988E-03 2346 0.184E-01 0.275E-01
DAV: 9 -0.242869134744E+04 0.32470E-01 -0.20969E-02 2499 0.778E-01 0.525E-01
DAV: 10 -0.242870820407E+04 -0.16857E-01 -0.11839E-02 2310 0.310E-01 0.187E-01
DAV: 11 -0.242870958672E+04 -0.13826E-02 -0.33542E-03 2049 0.729E-02 0.186E-01
DAV: 12 -0.242871342274E+04 -0.38360E-02 -0.13058E-03 2760 0.142E-01 0.171E-01
DAV: 13 -0.242871838918E+04 -0.49664E-02 -0.34728E-03 2409 0.178E-01 0.218E-01
DAV: 14 -0.242872415783E+04 -0.57687E-02 -0.51684E-03 2337 0.179E-01 0.298E-01
DAV: 15 -0.242872628619E+04 -0.21284E-02 -0.45005E-03 2031 0.833E-02 0.355E-01
DAV: 16 -0.242872631615E+04 -0.29956E-04 -0.19769E-04 1977 0.134E-02 0.361E-01
DAV: 17 -0.242872607166E+04 0.24449E-03 -0.34882E-06 1311 0.611E-03 0.362E-01
DAV: 18 -0.242873253162E+04 -0.64600E-02 -0.61862E-04 2499 0.137E-01 0.394E-01
DAV: 19 -0.242873227369E+04 0.25793E-03 -0.86113E-04 1941 0.216E-02 0.415E-01
DAV: 20 -0.242873256813E+04 -0.29444E-03 -0.21691E-05 1707 0.707E-03 0.417E-01
DAV: 21 -0.242873154687E+04 0.10213E-02 -0.95939E-06 1545 0.192E-02 0.408E-01
DAV: 22 -0.242873051405E+04 0.10328E-02 -0.72342E-04 2022 0.355E-02 0.378E-01
DAV: 23 -0.242873071203E+04 -0.19798E-03 -0.11444E-04 1878 0.117E-02 0.376E-01
DAV: 24 -0.242872990449E+04 0.80754E-03 -0.89397E-06 1518 0.167E-02 0.372E-01
DAV: 25 -0.242872941495E+04 0.48954E-03 -0.90043E-05 1977 0.134E-02 0.366E-01
DAV: 26 -0.242872643651E+04 0.29784E-02 -0.16561E-04 2463 0.653E-02 0.354E-01
DAV: 27 -0.242872114885E+04 0.52877E-02 -0.15582E-03 2697 0.137E-01 0.349E-01
DAV: 28 -0.242872043905E+04 0.70981E-03 -0.22967E-03 1995 0.503E-02 0.324E-01
DAV: 29 -0.242871886691E+04 0.15721E-02 -0.10561E-04 2319 0.483E-02 0.317E-01
DAV: 30 -0.242871851394E+04 0.35297E-03 -0.19950E-04 2094 0.173E-02 0.313E-01
DAV: 31 -0.242871764856E+04 0.86538E-03 -0.15230E-05 1698 0.281E-02 0.311E-01
DAV: 32 -0.242871537433E+04 0.22742E-02 -0.29432E-04 2499 0.759E-02 0.303E-01
DAV: 33 -0.242871501045E+04 0.36387E-03 -0.60737E-04 1995 0.250E-02 0.296E-01
DAV: 34 -0.242871593991E+04 -0.92946E-03 -0.97012E-05 2067 0.315E-02 0.308E-01
DAV: 35 -0.242871514768E+04 0.79223E-03 -0.12563E-05 1554 0.266E-02 0.300E-01
DAV: 36 -0.242871507677E+04 0.70904E-04 -0.28516E-05 1743 0.843E-03 0.322E-01
DAV: 37 -0.242871513443E+04 -0.57658E-04 -0.20215E-05 1509 0.568E-03 0.331E-01
DAV: 38 -0.242871455904E+04 0.57539E-03 -0.10010E-05 1563 0.212E-02 0.326E-01
DAV: 39 -0.242871476255E+04 -0.20350E-03 -0.14350E-05 1581 0.788E-03 0.332E-01
DAV: 40 -0.242871393864E+04 0.82391E-03 -0.43050E-05 2067 0.316E-02 0.317E-01
DAV: 41 -0.242871250307E+04 0.14356E-02 -0.24242E-04 2463 0.555E-02 0.297E-01
DAV: 42 -0.242870900624E+04 0.34968E-02 -0.77964E-04 2652 0.129E-01 0.303E-01
DAV: 43 -0.242870789777E+04 0.11085E-02 -0.14089E-03 2049 0.484E-02 0.278E-01
DAV: 44 -0.242870553945E+04 0.23583E-02 -0.15651E-04 2427 0.679E-02 0.310E-01
DAV: 45 -0.242870462389E+04 0.91556E-03 -0.40781E-04 2031 0.303E-02 0.330E-01
DAV: 46 -0.242870420732E+04 0.41657E-03 -0.16080E-04 2058 0.167E-02 0.330E-01
DAV: 47 -0.242870502935E+04 -0.82203E-03 -0.17840E-05 1716 0.245E-02 0.307E-01
DAV: 48 -0.242870727614E+04 -0.22468E-02 -0.30563E-04 2571 0.652E-02 0.275E-01
DAV: 49 -0.242870940970E+04 -0.21336E-02 -0.12545E-03 2328 0.776E-02 0.271E-01
DAV: 50 -0.242870940714E+04 0.25599E-05 -0.12248E-03 1914 0.343E-02 0.301E-01
DAV: 51 -0.242871218686E+04 -0.27797E-02 -0.53635E-04 2886 0.973E-02 0.303E-01
DAV: 52 -0.242871029400E+04 0.18929E-02 -0.14905E-03 2139 0.941E-02 0.407E-01
DAV: 53 -0.242871190692E+04 -0.16129E-02 -0.28477E-04 2103 0.514E-02 0.403E-01
DAV: 54 -0.242871326536E+04 -0.13584E-02 -0.72979E-04 2013 0.477E-02 0.431E-01
DAV: 55 -0.242871306012E+04 0.20524E-03 -0.30007E-04 1932 0.200E-02 0.453E-01
DAV: 56 -0.242871310610E+04 -0.45981E-04 -0.49335E-06 1167 0.282E-03 0.452E-01
DAV: 57 -0.242870305534E+04 0.10051E-01 -0.31543E-03 3057 0.258E-01 0.451E-01
DAV: 58 -0.242870285880E+04 0.19654E-03 -0.61246E-03 1941 0.675E-02 0.391E-01
DAV: 59 -0.242869936730E+04 0.34915E-02 -0.36091E-04 2562 0.696E-02 0.444E-01
DAV: 60 -0.242870265137E+04 -0.32841E-02 -0.44799E-04 2418 0.657E-02 0.383E-01
DAV: 61 -0.242870420977E+04 -0.15584E-02 -0.21677E-04 2175 0.359E-02 0.357E-01
DAV: 62 -0.242870755091E+04 -0.33411E-02 -0.53728E-04 2661 0.913E-02 0.306E-01
DAV: 63 -0.242870923456E+04 -0.16837E-02 -0.13031E-03 2049 0.587E-02 0.311E-01
DAV: 64 -0.242871073458E+04 -0.15000E-02 -0.43440E-04 2436 0.551E-02 0.319E-01
DAV: 65 -0.242871157766E+04 -0.84308E-03 -0.38731E-04 2013 0.362E-02 0.332E-01
DAV: 66 -0.242871238829E+04 -0.81063E-03 -0.47743E-05 2166 0.312E-02 0.331E-01
DAV: 67 -0.242871768238E+04 -0.52941E-02 -0.14373E-03 2967 0.189E-01 0.365E-01
DAV: 68 -0.242871801403E+04 -0.33164E-03 -0.27012E-03 1914 0.400E-02 0.414E-01
DAV: 69 -0.242871801801E+04 -0.39848E-05 -0.36250E-05 1932 0.640E-03
119 F= -.24287180E+04 E0= -.24287375E+04 d E =-.600947E-02
trial-energy change: -0.006009 1 .order -0.002134 -0.003017 -0.001252
step: 0.2155(harm= 0.3515) dis= 0.00301 next Energy= -2428.718048 (dE=-0.604E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871787086E+04 0.14317E-03 -0.22511E-03 1806 0.579E-02 0.416E-01
DAV: 2 -0.242871130915E+04 0.65617E-02 -0.16152E-02 2814 0.232E-01 0.254E-01
DAV: 3 -0.242870883069E+04 0.24785E-02 -0.21542E-02 2040 0.165E-01 0.303E-01
DAV: 4 -0.242870463636E+04 0.41943E-02 -0.75666E-03 2265 0.124E-01 0.215E-01
DAV: 5 -0.242870968016E+04 -0.50438E-02 -0.23705E-03 2184 0.139E-01 0.163E-01
DAV: 6 -0.242871834182E+04 -0.86617E-02 -0.14595E-02 2850 0.368E-01 0.220E-01
DAV: 7 -0.242872597499E+04 -0.76332E-02 -0.21691E-02 2049 0.214E-01 0.372E-01
DAV: 8 -0.242872537754E+04 0.59745E-03 -0.46584E-03 1923 0.725E-02 0.417E-01
DAV: 9 -0.242872226258E+04 0.31150E-02 -0.39887E-04 2382 0.793E-02 0.428E-01
DAV: 10 -0.242871938581E+04 0.28768E-02 -0.90879E-04 2247 0.849E-02 0.434E-01
DAV: 11 -0.242871420496E+04 0.51808E-02 -0.15000E-03 2418 0.182E-01 0.498E-01
DAV: 12 -0.242869368201E+04 0.20523E-01 -0.72088E-03 2301 0.492E-01 0.106E+00
DAV: 13 -0.242869941699E+04 -0.57350E-02 -0.18772E-02 1923 0.132E-01 0.813E-01
DAV: 14 -0.242869995455E+04 -0.53757E-03 -0.73796E-04 2058 0.268E-02 0.833E-01
DAV: 15 -0.242870004411E+04 -0.89553E-04 -0.21871E-05 1563 0.591E-03 0.819E-01
DAV: 16 -0.242870007714E+04 -0.33034E-04 -0.32097E-06 1185 0.197E-03 0.822E-01
DAV: 17 -0.242870119180E+04 -0.11147E-02 -0.10568E-04 1932 0.233E-02 0.779E-01
DAV: 18 -0.242870802317E+04 -0.68314E-02 -0.22741E-03 2526 0.164E-01 0.578E-01
DAV: 19 -0.242871124613E+04 -0.32230E-02 -0.45328E-03 2022 0.853E-02 0.637E-01
DAV: 20 -0.242871089869E+04 0.34744E-03 -0.18580E-03 2076 0.614E-02 0.785E-01
DAV: 21 -0.242871235745E+04 -0.14588E-02 -0.18139E-03 2121 0.119E-01 0.543E-01
DAV: 22 -0.242871249439E+04 -0.13694E-03 -0.75647E-04 2031 0.270E-02 0.502E-01
DAV: 23 -0.242871294457E+04 -0.45017E-03 -0.29299E-04 2193 0.434E-02 0.410E-01
DAV: 24 -0.242871534460E+04 -0.24000E-02 -0.61648E-03 2058 0.145E-01 0.221E-01
DAV: 25 -0.242871534456E+04 0.43496E-07 -0.15865E-03 1941 0.409E-02 0.207E-01
DAV: 26 -0.242871594267E+04 -0.59811E-03 -0.17347E-04 2130 0.203E-02 0.222E-01
DAV: 27 -0.242871598640E+04 -0.43728E-04 -0.31657E-05 1779 0.535E-03 0.219E-01
DAV: 28 -0.242871609740E+04 -0.11100E-03 -0.15087E-06 1212 0.468E-03 0.218E-01
DAV: 29 -0.242871576366E+04 0.33374E-03 -0.20281E-04 2562 0.273E-02 0.250E-01
DAV: 30 -0.242871576740E+04 -0.37472E-05 -0.76147E-05 1851 0.907E-03
120 F= -.24287158E+04 E0= -.24287357E+04 d E =-.375886E-02
curvature: -0.47 expect dE=-0.795E-02 dE for cont linesearch -0.417E-04
ZBRENT: increasing intervall
opt : 0.2352 next Energy= -2428.715851 (dE=-0.384E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871595155E+04 -0.18790E-03 -0.90450E-03 1734 0.115E-01 0.258E-01
DAV: 2 -0.242871228578E+04 0.36658E-02 -0.38874E-03 2625 0.124E-01 0.177E-01
DAV: 3 -0.242870911489E+04 0.31709E-02 -0.66587E-03 2328 0.130E-01 0.212E-01
DAV: 4 -0.242870579037E+04 0.33245E-02 -0.42106E-03 2166 0.113E-01 0.198E-01
DAV: 5 -0.242871412863E+04 -0.83383E-02 -0.42226E-03 2418 0.291E-01 0.176E-01
DAV: 6 -0.242871780034E+04 -0.36717E-02 -0.93449E-03 2139 0.142E-01 0.197E-01
DAV: 7 -0.242871939063E+04 -0.15903E-02 -0.28022E-03 2058 0.701E-02 0.213E-01
DAV: 8 -0.242872236644E+04 -0.29758E-02 -0.53648E-04 2382 0.759E-02 0.248E-01
DAV: 9 -0.242871090730E+04 0.11459E-01 -0.66904E-03 2346 0.348E-01 0.293E-01
DAV: 10 -0.242870607405E+04 0.48332E-02 -0.80030E-03 2148 0.185E-01 0.424E-01
DAV: 11 -0.242870803939E+04 -0.19653E-02 -0.36678E-03 1959 0.741E-02 0.325E-01
DAV: 12 -0.242870648902E+04 0.15504E-02 -0.18589E-04 1986 0.482E-02 0.373E-01
DAV: 13 -0.242870785059E+04 -0.13616E-02 -0.10287E-04 2070 0.406E-02 0.329E-01
DAV: 14 -0.242871479054E+04 -0.69399E-02 -0.32787E-03 2436 0.267E-01 0.196E-01
DAV: 15 -0.242874127078E+04 -0.26480E-01 -0.22577E-02 2400 0.638E-01 0.380E-01
DAV: 16 -0.242874407921E+04 -0.28084E-02 -0.31555E-02 1923 0.140E-01 0.426E-01
DAV: 17 -0.242874295707E+04 0.11221E-02 -0.46463E-04 2049 0.256E-02 0.426E-01
DAV: 18 -0.242874257294E+04 0.38412E-03 -0.60412E-05 1959 0.104E-02 0.419E-01
DAV: 19 -0.242874303408E+04 -0.46114E-03 -0.13561E-05 1482 0.715E-03 0.419E-01
DAV: 20 -0.242873952115E+04 0.35129E-02 -0.30911E-04 2463 0.546E-02 0.401E-01
DAV: 21 -0.242873935793E+04 0.16322E-03 -0.40486E-04 1932 0.176E-02 0.393E-01
DAV: 22 -0.242873958401E+04 -0.22608E-03 -0.15069E-05 1509 0.593E-03 0.394E-01
DAV: 23 -0.242873958228E+04 0.17270E-05 -0.42594E-06 1005 0.223E-03
121 F= -.24287396E+04 E0= -.24287566E+04 d E =-.275737E-01
curvature: -0.93 expect dE=-0.270E-01 dE for cont linesearch -0.234E-03
ZBRENT: increasing intervall
opt : 0.2746 next Energy= -2428.740059 (dE=-0.281E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873985645E+04 -0.27244E-03 -0.36163E-02 1734 0.229E-01 0.398E-01
DAV: 2 -0.242872644984E+04 0.13407E-01 -0.25123E-02 2994 0.289E-01 0.329E-01
DAV: 3 -0.242872181126E+04 0.46386E-02 -0.33929E-02 2121 0.174E-01 0.274E-01
DAV: 4 -0.242871361967E+04 0.81916E-02 -0.56675E-03 2535 0.254E-01 0.127E-01
DAV: 5 -0.242869318558E+04 0.20434E-01 -0.71779E-03 2508 0.464E-01 0.421E-01
DAV: 6 -0.242871621508E+04 -0.23029E-01 -0.24673E-02 2418 0.577E-01 0.142E-01
DAV: 7 -0.242872121365E+04 -0.49986E-02 -0.13821E-02 2067 0.155E-01 0.212E-01
DAV: 8 -0.242873695630E+04 -0.15743E-01 -0.58469E-03 2913 0.365E-01 0.345E-01
DAV: 9 -0.242877629521E+04 -0.39339E-01 -0.34665E-02 2553 0.561E-01 0.624E-01
DAV: 10 -0.242878737934E+04 -0.11084E-01 -0.44125E-02 1977 0.210E-01 0.814E-01
DAV: 11 -0.242877370717E+04 0.13672E-01 -0.14165E-03 2175 0.143E-01 0.747E-01
DAV: 12 -0.242877007424E+04 0.36329E-02 -0.18259E-03 2013 0.597E-02 0.736E-01
DAV: 13 -0.242875587895E+04 0.14195E-01 -0.12704E-03 2706 0.172E-01 0.701E-01
DAV: 14 -0.242873903741E+04 0.16842E-01 -0.56841E-03 2562 0.246E-01 0.633E-01
DAV: 15 -0.242874079700E+04 -0.17596E-02 -0.58754E-03 1914 0.669E-02 0.568E-01
DAV: 16 -0.242874037894E+04 0.41806E-03 -0.16386E-04 2148 0.169E-02 0.583E-01
DAV: 17 -0.242874815001E+04 -0.77711E-02 -0.62585E-04 2823 0.115E-01 0.636E-01
DAV: 18 -0.242873585287E+04 0.12297E-01 -0.13893E-03 2769 0.207E-01 0.603E-01
DAV: 19 -0.242871765440E+04 0.18198E-01 -0.10288E-02 2850 0.391E-01 0.486E-01
DAV: 20 -0.242871868406E+04 -0.10297E-02 -0.12753E-02 1905 0.904E-02 0.403E-01
DAV: 21 -0.242871876089E+04 -0.76833E-04 -0.18727E-04 2085 0.128E-02 0.399E-01
DAV: 22 -0.242871854298E+04 0.21791E-03 -0.21673E-05 1635 0.112E-02 0.404E-01
DAV: 23 -0.242871847152E+04 0.71457E-04 -0.44342E-05 1968 0.886E-03 0.416E-01
DAV: 24 -0.242871671798E+04 0.17535E-02 -0.23986E-04 2715 0.489E-02 0.375E-01
DAV: 25 -0.242871667319E+04 0.44795E-04 -0.27982E-04 1896 0.146E-02 0.360E-01
DAV: 26 -0.242871408089E+04 0.25923E-02 -0.23601E-04 2517 0.867E-02 0.349E-01
DAV: 27 -0.242871551012E+04 -0.14292E-02 -0.26266E-04 2319 0.521E-02 0.328E-01
DAV: 28 -0.242871752972E+04 -0.20196E-02 -0.25762E-04 2517 0.716E-02 0.327E-01
DAV: 29 -0.242872038064E+04 -0.28509E-02 -0.69212E-04 2310 0.936E-02 0.332E-01
DAV: 30 -0.242871798410E+04 0.23965E-02 -0.35806E-04 2157 0.712E-02 0.313E-01
DAV: 31 -0.242871798873E+04 -0.46302E-05 -0.24903E-04 2013 0.130E-02 0.302E-01
DAV: 32 -0.242871796292E+04 0.25809E-04 -0.37972E-06 1284 0.236E-03 0.302E-01
DAV: 33 -0.242871813550E+04 -0.17258E-03 -0.49644E-07 1149 0.565E-03 0.304E-01
DAV: 34 -0.242871634468E+04 0.17908E-02 -0.36932E-04 2247 0.654E-02 0.327E-01
DAV: 35 -0.242871482002E+04 0.15247E-02 -0.81403E-04 2211 0.687E-02 0.362E-01
DAV: 36 -0.242871475335E+04 0.66664E-04 -0.52487E-04 1941 0.230E-02 0.359E-01
DAV: 37 -0.242871477231E+04 -0.18961E-04 -0.12816E-05 1527 0.392E-03 0.357E-01
DAV: 38 -0.242871476919E+04 0.31249E-05 -0.15215E-06 1059 0.126E-03
122 F= -.24287148E+04 E0= -.24287359E+04 d E =-.276064E-02
curvature: -1.90 expect dE=-0.350E-01 dE for cont linesearch -0.267E-04
trial: gam= 0.37944 g(F)= 0.184E-01 g(S)= 0.000E+00 ort = 0.204E-02 (trialstep = 0.219E+00)
search vector abs. value= 0.628E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871737321E+04 -0.26009E-02 -0.25934E-01 1704 0.615E-01 0.399E-01
DAV: 2 -0.242871251513E+04 0.48581E-02 -0.24997E-02 2625 0.234E-01 0.295E-01
DAV: 3 -0.242870988598E+04 0.26291E-02 -0.22012E-02 2040 0.147E-01 0.272E-01
DAV: 4 -0.242870483410E+04 0.50519E-02 -0.45712E-03 2157 0.121E-01 0.269E-01
DAV: 5 -0.242871418941E+04 -0.93553E-02 -0.46757E-03 2409 0.270E-01 0.160E-01
DAV: 6 -0.242872035531E+04 -0.61659E-02 -0.13896E-02 2463 0.240E-01 0.226E-01
DAV: 7 -0.242872551727E+04 -0.51620E-02 -0.91991E-03 2058 0.164E-01 0.324E-01
DAV: 8 -0.242872293906E+04 0.25782E-02 -0.29428E-03 2058 0.871E-02 0.336E-01
DAV: 9 -0.242871776924E+04 0.51698E-02 -0.14976E-03 2508 0.158E-01 0.317E-01
DAV: 10 -0.242869575142E+04 0.22018E-01 -0.90125E-03 2760 0.510E-01 0.572E-01
DAV: 11 -0.242870387059E+04 -0.81192E-02 -0.18452E-02 1950 0.145E-01 0.380E-01
DAV: 12 -0.242870358191E+04 0.28868E-03 -0.11283E-03 2022 0.345E-02 0.387E-01
DAV: 13 -0.242870364979E+04 -0.67881E-04 -0.50750E-05 1986 0.879E-03 0.390E-01
DAV: 14 -0.242869836356E+04 0.52862E-02 -0.11607E-03 2382 0.100E-01 0.493E-01
DAV: 15 -0.242871034436E+04 -0.11981E-01 -0.68199E-03 3030 0.262E-01 0.321E-01
DAV: 16 -0.242871612824E+04 -0.57839E-02 -0.92200E-03 2355 0.173E-01 0.381E-01
DAV: 17 -0.242871780361E+04 -0.16754E-02 -0.41105E-03 2049 0.800E-02 0.426E-01
DAV: 18 -0.242871747480E+04 0.32882E-03 -0.28027E-04 2004 0.223E-02 0.442E-01
DAV: 19 -0.242871770029E+04 -0.22550E-03 -0.12415E-05 1374 0.815E-03 0.440E-01
DAV: 20 -0.242871886686E+04 -0.11666E-02 -0.57816E-05 2094 0.396E-02 0.437E-01
DAV: 21 -0.242872320803E+04 -0.43412E-02 -0.78804E-04 2643 0.166E-01 0.411E-01
DAV: 22 -0.242873368894E+04 -0.10481E-01 -0.49847E-03 2445 0.300E-01 0.423E-01
DAV: 23 -0.242873647425E+04 -0.27853E-02 -0.99006E-03 1968 0.914E-02 0.507E-01
DAV: 24 -0.242873785204E+04 -0.13778E-02 -0.34064E-04 2292 0.331E-02 0.526E-01
DAV: 25 -0.242873771130E+04 0.14074E-03 -0.13143E-04 1923 0.124E-02 0.535E-01
DAV: 26 -0.242873766124E+04 0.50062E-04 -0.20419E-06 1176 0.183E-03 0.536E-01
DAV: 27 -0.242873823069E+04 -0.56945E-03 -0.29438E-06 1410 0.105E-02 0.538E-01
DAV: 28 -0.242873733452E+04 0.89617E-03 -0.62921E-06 1464 0.172E-02 0.536E-01
DAV: 29 -0.242873734045E+04 -0.59290E-05 -0.37404E-05 1977 0.279E-02
123 F= -.24287373E+04 E0= -.24287543E+04 d E =-.225713E-01
trial-energy change: -0.022571 1 .order -0.003150 -0.004207 -0.002092
step: 0.2233(harm= 0.4365) dis= 0.00171 next Energy= -2428.737359 (dE=-0.226E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873505567E+04 0.22788E-02 -0.33548E-04 2400 0.491E-02 0.494E-01
DAV: 2 -0.242872211741E+04 0.12938E-01 -0.33773E-02 2859 0.335E-01 0.307E-01
DAV: 3 -0.242871973164E+04 0.23858E-02 -0.45189E-02 2067 0.201E-01 0.321E-01
DAV: 4 -0.242871566257E+04 0.40691E-02 -0.90862E-03 2139 0.136E-01 0.134E-01
DAV: 5 -0.242871098013E+04 0.46824E-02 -0.20768E-03 2454 0.157E-01 0.153E-01
DAV: 6 -0.242871624044E+04 -0.52603E-02 -0.23085E-03 2130 0.177E-01 0.130E-01
DAV: 7 -0.242873628583E+04 -0.20045E-01 -0.17721E-02 2940 0.578E-01 0.300E-01
DAV: 8 -0.242870640098E+04 0.29885E-01 -0.22382E-02 2904 0.821E-01 0.256E-01
DAV: 9 -0.242872192787E+04 -0.15527E-01 -0.42813E-03 2994 0.494E-01 0.171E-01
DAV: 10 -0.242872784550E+04 -0.59176E-02 -0.10500E-02 2094 0.161E-01 0.277E-01
DAV: 11 -0.242877524282E+04 -0.47397E-01 -0.30920E-02 2985 0.767E-01 0.591E-01
DAV: 12 -0.242881904968E+04 -0.43807E-01 -0.75826E-02 2067 0.453E-01 0.882E-01
DAV: 13 -0.242881169506E+04 0.73546E-02 -0.25478E-02 1950 0.173E-01 0.937E-01
DAV: 14 -0.242879609255E+04 0.15603E-01 -0.16240E-03 2886 0.139E-01 0.869E-01
DAV: 15 -0.242877348609E+04 0.22606E-01 -0.61886E-03 2571 0.240E-01 0.739E-01
DAV: 16 -0.242873909384E+04 0.34392E-01 -0.14675E-02 2733 0.459E-01 0.532E-01
DAV: 17 -0.242871824669E+04 0.20847E-01 -0.41044E-02 2409 0.504E-01 0.274E-01
DAV: 18 -0.242871753282E+04 0.71387E-03 -0.39040E-02 2031 0.252E-01 0.243E-01
DAV: 19 -0.242871833254E+04 -0.79972E-03 -0.21753E-03 2013 0.522E-02 0.269E-01
DAV: 20 -0.242871870605E+04 -0.37351E-03 -0.17061E-04 2031 0.244E-02 0.265E-01
DAV: 21 -0.242871876207E+04 -0.56020E-04 -0.23867E-04 1932 0.183E-02 0.259E-01
DAV: 22 -0.242871716059E+04 0.16015E-02 -0.50969E-04 2130 0.516E-02 0.258E-01
DAV: 23 -0.242871243451E+04 0.47261E-02 -0.12294E-03 2445 0.160E-01 0.291E-01
DAV: 24 -0.242871307959E+04 -0.64508E-03 -0.13655E-03 1932 0.346E-02 0.291E-01
DAV: 25 -0.242871257994E+04 0.49965E-03 -0.80273E-05 2076 0.184E-02 0.294E-01
DAV: 26 -0.242871232377E+04 0.25616E-03 -0.66582E-05 2085 0.119E-02 0.295E-01
DAV: 27 -0.242871231731E+04 0.64603E-05 -0.16989E-05 1311 0.445E-03
124 F= -.24287123E+04 E0= -.24287383E+04 d E =0.245188E-02
curvature: -0.02 expect dE=-0.159E-03 dE for cont linesearch -0.205E-04
ZBRENT: increasing intervall
opt : 0.2309 next Energy= -2428.712354 (dE= 0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871219057E+04 0.13320E-03 -0.31410E-04 1932 0.221E-02 0.294E-01
DAV: 2 -0.242870643867E+04 0.57519E-02 -0.60470E-03 3012 0.155E-01 0.294E-01
DAV: 3 -0.242870696352E+04 -0.52485E-03 -0.25717E-03 1923 0.435E-02 0.282E-01
DAV: 4 -0.242870905037E+04 -0.20869E-02 -0.28619E-03 2625 0.802E-02 0.256E-01
DAV: 5 -0.242871162785E+04 -0.25775E-02 -0.11569E-02 1941 0.104E-01 0.423E-01
DAV: 6 -0.242871737142E+04 -0.57436E-02 -0.12134E-02 2463 0.134E-01 0.571E-01
DAV: 7 -0.242872276077E+04 -0.53893E-02 -0.60569E-03 2067 0.127E-01 0.701E-01
DAV: 8 -0.242872653052E+04 -0.37697E-02 -0.30155E-03 2004 0.920E-02 0.796E-01
DAV: 9 -0.242873202609E+04 -0.54956E-02 -0.99921E-04 2913 0.128E-01 0.850E-01
DAV: 10 -0.242873251112E+04 -0.48503E-03 -0.19392E-03 1914 0.418E-02 0.901E-01
DAV: 11 -0.242873333003E+04 -0.81891E-03 -0.19828E-04 2049 0.150E-02 0.938E-01
DAV: 12 -0.242873299779E+04 0.33224E-03 -0.20420E-05 1572 0.851E-03 0.938E-01
DAV: 13 -0.242873303508E+04 -0.37290E-04 -0.55331E-05 1986 0.128E-02 0.954E-01
DAV: 14 -0.242872679661E+04 0.62385E-02 -0.23433E-03 2841 0.168E-01 0.963E-01
DAV: 15 -0.242872543769E+04 0.13589E-02 -0.35895E-03 2022 0.723E-02 0.953E-01
DAV: 16 -0.242872525796E+04 0.17973E-03 -0.62039E-04 1977 0.269E-02 0.925E-01
DAV: 17 -0.242872566732E+04 -0.40936E-03 -0.19505E-05 1671 0.513E-03 0.941E-01
DAV: 18 -0.242872561331E+04 0.54011E-04 -0.33285E-05 1869 0.143E-02 0.956E-01
DAV: 19 -0.242872531728E+04 0.29603E-03 -0.14357E-04 2148 0.392E-02 0.999E-01
DAV: 20 -0.242872505610E+04 0.26118E-03 -0.13000E-04 1878 0.104E-02 0.978E-01
DAV: 21 -0.242872562661E+04 -0.57051E-03 -0.67914E-06 1473 0.108E-02 0.985E-01
DAV: 22 -0.242872518206E+04 0.44455E-03 -0.79099E-05 2085 0.227E-02 0.944E-01
DAV: 23 -0.242872505095E+04 0.13112E-03 -0.31509E-04 2121 0.458E-02 0.892E-01
DAV: 24 -0.242872575126E+04 -0.70032E-03 -0.81707E-04 2175 0.963E-02 0.805E-01
DAV: 25 -0.242872533228E+04 0.41898E-03 -0.54435E-04 1986 0.351E-02 0.837E-01
DAV: 26 -0.242872614175E+04 -0.80947E-03 -0.10159E-04 2139 0.331E-02 0.826E-01
DAV: 27 -0.242872597024E+04 0.17152E-03 -0.70815E-05 1905 0.912E-03 0.834E-01
DAV: 28 -0.242872657614E+04 -0.60591E-03 -0.24660E-05 1761 0.221E-02 0.828E-01
DAV: 29 -0.242872518849E+04 0.13877E-02 -0.19791E-05 1707 0.368E-02 0.819E-01
DAV: 30 -0.242872541092E+04 -0.22243E-03 -0.23956E-05 1653 0.869E-03 0.812E-01
DAV: 31 -0.242872460588E+04 0.80505E-03 -0.29340E-05 1860 0.247E-02 0.810E-01
DAV: 32 -0.242872503882E+04 -0.43294E-03 -0.17401E-05 1653 0.159E-02 0.805E-01
DAV: 33 -0.242872369578E+04 0.13430E-02 -0.88885E-05 2481 0.358E-02 0.798E-01
DAV: 34 -0.242872374165E+04 -0.45865E-04 -0.11991E-04 1887 0.946E-03 0.786E-01
DAV: 35 -0.242872372520E+04 0.16450E-04 -0.15282E-06 1059 0.147E-03 0.787E-01
DAV: 36 -0.242872346674E+04 0.25846E-03 -0.11715E-05 1140 0.349E-03 0.773E-01
DAV: 37 -0.242872245100E+04 0.10157E-02 -0.28105E-05 1842 0.253E-02 0.758E-01
DAV: 38 -0.242872326020E+04 -0.80920E-03 -0.61795E-05 2058 0.322E-02 0.751E-01
DAV: 39 -0.242872355150E+04 -0.29130E-03 -0.57851E-05 2013 0.130E-02 0.753E-01
DAV: 40 -0.242872335339E+04 0.19811E-03 -0.15403E-05 1500 0.725E-03 0.754E-01
DAV: 41 -0.242872257590E+04 0.77749E-03 -0.31035E-05 1734 0.160E-02 0.734E-01
DAV: 42 -0.242872099066E+04 0.15852E-02 -0.16905E-04 2391 0.425E-02 0.705E-01
DAV: 43 -0.242871998500E+04 0.10057E-02 -0.31586E-04 2184 0.387E-02 0.691E-01
DAV: 44 -0.242871866292E+04 0.13221E-02 -0.37722E-04 2220 0.394E-02 0.662E-01
DAV: 45 -0.242871855066E+04 0.11226E-03 -0.14305E-04 1968 0.135E-02 0.651E-01
DAV: 46 -0.242871751390E+04 0.10368E-02 -0.38232E-05 1986 0.305E-02 0.652E-01
DAV: 47 -0.242871495857E+04 0.25553E-02 -0.11115E-03 2292 0.115E-01 0.774E-01
DAV: 48 -0.242871485352E+04 0.10504E-03 -0.10986E-03 1950 0.280E-02 0.763E-01
DAV: 49 -0.242871427259E+04 0.58094E-03 -0.16309E-05 1599 0.145E-02 0.772E-01
DAV: 50 -0.242871418653E+04 0.86056E-04 -0.33982E-05 1779 0.553E-03 0.767E-01
DAV: 51 -0.242871419804E+04 -0.11505E-04 -0.72738E-07 1077 0.101E-03 0.766E-01
DAV: 52 -0.242871197622E+04 0.22218E-02 -0.14495E-02 2058 0.153E-01 0.569E-01
DAV: 53 -0.242871687650E+04 -0.49003E-02 -0.17303E-03 2616 0.173E-01 0.476E-01
DAV: 54 -0.242871831083E+04 -0.14343E-02 -0.38843E-03 2004 0.722E-02 0.450E-01
DAV: 55 -0.242872627024E+04 -0.79594E-02 -0.18922E-03 2877 0.256E-01 0.398E-01
DAV: 56 -0.242872609283E+04 0.17742E-03 -0.35662E-03 1959 0.460E-02 0.435E-01
DAV: 57 -0.242872356799E+04 0.25248E-02 -0.21204E-04 2355 0.737E-02 0.454E-01
DAV: 58 -0.242872836895E+04 -0.48010E-02 -0.36842E-04 2490 0.122E-01 0.456E-01
DAV: 59 -0.242872076311E+04 0.76058E-02 -0.95575E-04 2733 0.201E-01 0.456E-01
DAV: 60 -0.242871997063E+04 0.79249E-03 -0.21612E-03 2004 0.413E-02 0.420E-01
DAV: 61 -0.242871924795E+04 0.72268E-03 -0.59084E-04 2058 0.322E-02 0.359E-01
DAV: 62 -0.242870546036E+04 0.13788E-01 -0.54830E-03 2814 0.396E-01 0.534E-01
DAV: 63 -0.242870521097E+04 0.24939E-03 -0.10697E-02 1941 0.803E-02 0.504E-01
DAV: 64 -0.242870658692E+04 -0.13760E-02 -0.27168E-04 2058 0.322E-02 0.482E-01
DAV: 65 -0.242870987178E+04 -0.32849E-02 -0.54062E-04 2562 0.826E-02 0.400E-01
DAV: 66 -0.242871331160E+04 -0.34398E-02 -0.17853E-03 2382 0.112E-01 0.321E-01
DAV: 67 -0.242872483056E+04 -0.11519E-01 -0.53681E-03 2814 0.409E-01 0.327E-01
DAV: 68 -0.242872814104E+04 -0.33105E-02 -0.18025E-02 1968 0.115E-01 0.464E-01
DAV: 69 -0.242872558101E+04 0.25600E-02 -0.57440E-04 2076 0.667E-02 0.467E-01
DAV: 70 -0.242872322489E+04 0.23561E-02 -0.60356E-04 2184 0.730E-02 0.460E-01
DAV: 71 -0.242872653490E+04 -0.33100E-02 -0.31344E-04 2463 0.719E-02 0.500E-01
DAV: 72 -0.242872663554E+04 -0.10065E-03 -0.15823E-03 2040 0.520E-02 0.581E-01
DAV: 73 -0.242872832658E+04 -0.16910E-02 -0.30574E-04 2301 0.359E-02 0.607E-01
DAV: 74 -0.242872956117E+04 -0.12346E-02 -0.37562E-04 2022 0.299E-02 0.643E-01
DAV: 75 -0.242872971345E+04 -0.15229E-03 -0.91984E-05 1977 0.111E-02 0.653E-01
DAV: 76 -0.242872994774E+04 -0.23429E-03 -0.26609E-06 1392 0.638E-03 0.653E-01
DAV: 77 -0.242871874777E+04 0.11200E-01 -0.13569E-02 2769 0.241E-01 0.379E-01
DAV: 78 -0.242871936065E+04 -0.61288E-03 -0.66132E-03 1887 0.823E-02 0.301E-01
DAV: 79 -0.242872173872E+04 -0.23781E-02 -0.32059E-04 2688 0.739E-02 0.328E-01
DAV: 80 -0.242872229986E+04 -0.56114E-03 -0.54131E-04 2031 0.292E-02 0.330E-01
DAV: 81 -0.242872400002E+04 -0.17002E-02 -0.10135E-04 2328 0.517E-02 0.338E-01
DAV: 82 -0.242872433288E+04 -0.33286E-03 -0.24255E-04 1995 0.167E-02 0.344E-01
DAV: 83 -0.242872486623E+04 -0.53334E-03 -0.51884E-06 1509 0.163E-02 0.346E-01
DAV: 84 -0.242872634145E+04 -0.14752E-02 -0.14668E-04 2319 0.398E-02 0.362E-01
DAV: 85 -0.242872634532E+04 -0.38736E-05 -0.18119E-04 1905 0.121E-02 0.374E-01
DAV: 86 -0.242872631549E+04 0.29838E-04 -0.23184E-06 1104 0.178E-03 0.372E-01
DAV: 87 -0.242872296935E+04 0.33461E-02 -0.36210E-04 2490 0.917E-02 0.375E-01
DAV: 88 -0.242872520400E+04 -0.22346E-02 -0.95247E-05 2247 0.526E-02 0.414E-01
DAV: 89 -0.242872615459E+04 -0.95059E-03 -0.61832E-04 2040 0.288E-02 0.464E-01
DAV: 90 -0.242872615710E+04 -0.25101E-05 -0.46660E-05 1797 0.781E-03
125 F= -.24287262E+04 E0= -.24287439E+04 d E =-.113879E-01
curvature: -0.04 expect dE=-0.294E-03 dE for cont linesearch -0.399E-04
ZBRENT: increasing intervall
opt : 0.2461 next Energy= -2428.726275 (dE=-0.115E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872626723E+04 -0.11264E-03 -0.12479E-03 1734 0.427E-02 0.470E-01
DAV: 2 -0.242871743294E+04 0.88343E-02 -0.24001E-02 2886 0.272E-01 0.293E-01
DAV: 3 -0.242871554107E+04 0.18919E-02 -0.34065E-02 2085 0.174E-01 0.315E-01
DAV: 4 -0.242871161596E+04 0.39251E-02 -0.89073E-03 2157 0.131E-01 0.161E-01
DAV: 5 -0.242871150763E+04 0.10833E-03 -0.27267E-03 1986 0.519E-02 0.163E-01
DAV: 6 -0.242871339294E+04 -0.18853E-02 -0.48233E-04 2760 0.791E-02 0.144E-01
DAV: 7 -0.242872811730E+04 -0.14724E-01 -0.30678E-02 2922 0.499E-01 0.466E-01
DAV: 8 -0.242873306135E+04 -0.49440E-02 -0.33060E-02 1932 0.172E-01 0.683E-01
DAV: 9 -0.242873424412E+04 -0.11828E-02 -0.81606E-04 2148 0.300E-02 0.749E-01
DAV: 10 -0.242874009151E+04 -0.58474E-02 -0.26951E-03 2085 0.747E-02 0.958E-01
DAV: 11 -0.242872943758E+04 0.10654E-01 -0.11834E-02 2112 0.138E-01 0.504E-01
DAV: 12 -0.242872862203E+04 0.81556E-03 -0.10995E-02 1968 0.103E-01 0.392E-01
DAV: 13 -0.242872869585E+04 -0.73820E-04 -0.42308E-04 1968 0.206E-02 0.382E-01
DAV: 14 -0.242872869015E+04 0.56926E-05 -0.66318E-06 1473 0.265E-03
126 F= -.24287287E+04 E0= -.24287460E+04 d E =-.139210E-01
curvature: -0.13 expect dE=-0.976E-03 dE for cont linesearch -0.975E-04
ZBRENT: increasing intervall
opt : 0.2765 next Energy= -2428.728876 (dE=-0.141E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872888091E+04 -0.18506E-03 -0.49885E-03 1752 0.854E-02 0.383E-01
DAV: 2 -0.242872063477E+04 0.82461E-02 -0.78021E-03 3075 0.234E-01 0.222E-01
DAV: 3 -0.242871613661E+04 0.44982E-02 -0.17215E-02 2355 0.224E-01 0.275E-01
DAV: 4 -0.242871318505E+04 0.29516E-02 -0.12137E-02 2139 0.141E-01 0.160E-01
DAV: 5 -0.242871415541E+04 -0.97037E-03 -0.21391E-03 1968 0.475E-02 0.184E-01
DAV: 6 -0.242871382365E+04 0.33176E-03 -0.44402E-05 1833 0.164E-02 0.184E-01
DAV: 7 -0.242871909937E+04 -0.52757E-02 -0.26968E-03 2931 0.237E-01 0.160E-01
DAV: 8 -0.242875301384E+04 -0.33914E-01 -0.43549E-02 2904 0.771E-01 0.478E-01
DAV: 9 -0.242871713404E+04 0.35880E-01 -0.34855E-02 2634 0.747E-01 0.219E-01
DAV: 10 -0.242871455885E+04 0.25752E-02 -0.18076E-02 2094 0.170E-01 0.161E-01
DAV: 11 -0.242871262864E+04 0.19302E-02 -0.27798E-03 2382 0.103E-01 0.181E-01
DAV: 12 -0.242870226490E+04 0.10364E-01 -0.23865E-03 2985 0.254E-01 0.380E-01
DAV: 13 -0.242870409793E+04 -0.18330E-02 -0.44723E-03 1923 0.591E-02 0.330E-01
DAV: 14 -0.242870412666E+04 -0.28730E-04 -0.15715E-04 2076 0.128E-02 0.327E-01
DAV: 15 -0.242870491892E+04 -0.79226E-03 -0.13511E-05 1545 0.161E-02 0.310E-01
DAV: 16 -0.242870440305E+04 0.51587E-03 -0.43916E-05 1869 0.122E-02 0.320E-01
DAV: 17 -0.242870644019E+04 -0.20371E-02 -0.20375E-04 2472 0.484E-02 0.279E-01
DAV: 18 -0.242870154840E+04 0.48918E-02 -0.50507E-04 2463 0.922E-02 0.393E-01
DAV: 19 -0.242870299492E+04 -0.14465E-02 -0.30173E-04 2040 0.368E-02 0.393E-01
DAV: 20 -0.242870245139E+04 0.54353E-03 -0.18096E-04 1905 0.159E-02 0.417E-01
DAV: 21 -0.242870125888E+04 0.11925E-02 -0.15941E-04 2103 0.237E-02 0.474E-01
DAV: 22 -0.242870125339E+04 0.54857E-05 -0.60758E-05 1842 0.833E-03
127 F= -.24287013E+04 E0= -.24287436E+04 d E =0.135158E-01
curvature: -0.25 expect dE=-0.598E-02 dE for cont linesearch -0.145E-03
ZBRENT: increasing intervall
opt : 0.3374 next Energy= -2428.701570 (dE= 0.132E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870153914E+04 -0.28027E-03 -0.19997E-02 1734 0.171E-01 0.471E-01
DAV: 2 -0.242868019060E+04 0.21349E-01 -0.35188E-02 3102 0.308E-01 0.556E-01
DAV: 3 -0.242867421240E+04 0.59782E-02 -0.13185E-02 2022 0.122E-01 0.497E-01
DAV: 4 -0.242866834209E+04 0.58703E-02 -0.34568E-03 2481 0.101E-01 0.550E-01
DAV: 5 -0.242867053748E+04 -0.21954E-02 -0.12657E-03 1986 0.449E-02 0.538E-01
DAV: 6 -0.242868701696E+04 -0.16479E-01 -0.10507E-02 3075 0.327E-01 0.397E-01
DAV: 7 -0.242870202412E+04 -0.15007E-01 -0.31482E-02 2580 0.453E-01 0.476E-01
DAV: 8 -0.242872182242E+04 -0.19798E-01 -0.27033E-02 2076 0.413E-01 0.636E-01
DAV: 9 -0.242871007269E+04 0.11750E-01 -0.20255E-02 2085 0.271E-01 0.722E-01
DAV: 10 -0.242870203847E+04 0.80342E-02 -0.46887E-03 2391 0.167E-01 0.667E-01
DAV: 11 -0.242868930092E+04 0.12738E-01 -0.81332E-03 2661 0.272E-01 0.590E-01
DAV: 12 -0.242868446513E+04 0.48358E-02 -0.13720E-02 2031 0.177E-01 0.504E-01
DAV: 13 -0.242867859804E+04 0.58671E-02 -0.23904E-03 2166 0.127E-01 0.517E-01
DAV: 14 -0.242868018174E+04 -0.15837E-02 -0.19635E-03 1950 0.526E-02 0.474E-01
DAV: 15 -0.242868076350E+04 -0.58176E-03 -0.12486E-04 2112 0.265E-02 0.472E-01
DAV: 16 -0.242869531791E+04 -0.14554E-01 -0.36290E-03 3102 0.342E-01 0.496E-01
DAV: 17 -0.242870849180E+04 -0.13174E-01 -0.16267E-02 2400 0.343E-01 0.557E-01
DAV: 18 -0.242872703759E+04 -0.18546E-01 -0.18732E-02 2400 0.420E-01 0.728E-01
DAV: 19 -0.242872890374E+04 -0.18661E-02 -0.22763E-02 1887 0.153E-01 0.895E-01
DAV: 20 -0.242872845078E+04 0.45296E-03 -0.27762E-04 2265 0.180E-02 0.893E-01
DAV: 21 -0.242872751061E+04 0.94017E-03 -0.37869E-05 1554 0.159E-02 0.883E-01
DAV: 22 -0.242871599133E+04 0.11519E-01 -0.29787E-03 3003 0.189E-01 0.787E-01
DAV: 23 -0.242872034413E+04 -0.43528E-02 -0.25942E-03 2121 0.940E-02 0.798E-01
DAV: 24 -0.242871619178E+04 0.41523E-02 -0.22989E-03 2085 0.108E-01 0.825E-01
DAV: 25 -0.242871460497E+04 0.15868E-02 -0.15537E-03 2058 0.529E-02 0.813E-01
DAV: 26 -0.242871265128E+04 0.19537E-02 -0.41274E-04 2562 0.616E-02 0.806E-01
DAV: 27 -0.242871387687E+04 -0.12256E-02 -0.35823E-04 2076 0.354E-02 0.792E-01
DAV: 28 -0.242871361778E+04 0.25909E-03 -0.86332E-04 2373 0.555E-02 0.822E-01
DAV: 29 -0.242872330196E+04 -0.96842E-02 -0.45023E-03 2535 0.147E-01 0.966E-01
DAV: 30 -0.242872732956E+04 -0.40276E-02 -0.39941E-03 2031 0.837E-02 0.107E+00
DAV: 31 -0.242872575716E+04 0.15724E-02 -0.34295E-04 2076 0.370E-02 0.108E+00
DAV: 32 -0.242871748149E+04 0.82757E-02 -0.12223E-03 3075 0.152E-01 0.104E+00
DAV: 33 -0.242870293749E+04 0.14544E-01 -0.91117E-03 2670 0.267E-01 0.905E-01
DAV: 34 -0.242870128972E+04 0.16478E-02 -0.11507E-02 1968 0.138E-01 0.708E-01
DAV: 35 -0.242869597290E+04 0.53168E-02 -0.18265E-03 2337 0.109E-01 0.636E-01
DAV: 36 -0.242868402367E+04 0.11949E-01 -0.79319E-03 2805 0.270E-01 0.543E-01
DAV: 37 -0.242867351897E+04 0.10505E-01 -0.19373E-02 2355 0.282E-01 0.515E-01
DAV: 38 -0.242866858999E+04 0.49290E-02 -0.11061E-02 2049 0.165E-01 0.557E-01
DAV: 39 -0.242866987441E+04 -0.12844E-02 -0.14156E-03 2040 0.499E-02 0.551E-01
DAV: 40 -0.242866987890E+04 -0.44930E-05 -0.12459E-04 1932 0.118E-02 0.548E-01
DAV: 41 -0.242867198000E+04 -0.21011E-02 -0.74286E-04 2751 0.523E-02 0.540E-01
DAV: 42 -0.242867090146E+04 0.10785E-02 -0.19181E-04 2121 0.234E-02 0.544E-01
DAV: 43 -0.242866924366E+04 0.16578E-02 -0.47305E-04 2112 0.374E-02 0.537E-01
DAV: 44 -0.242867289502E+04 -0.36514E-02 -0.17243E-03 2697 0.855E-02 0.536E-01
DAV: 45 -0.242867209442E+04 0.80060E-03 -0.50966E-04 2085 0.348E-02 0.543E-01
DAV: 46 -0.242867280377E+04 -0.70935E-03 -0.13851E-04 2067 0.247E-02 0.553E-01
DAV: 47 -0.242869674651E+04 -0.23943E-01 -0.18493E-02 3075 0.491E-01 0.602E-01
DAV: 48 -0.242870835303E+04 -0.11607E-01 -0.41943E-02 2022 0.254E-01 0.874E-01
DAV: 49 -0.242870459736E+04 0.37557E-02 -0.34055E-03 2058 0.905E-02 0.852E-01
DAV: 50 -0.242870777163E+04 -0.31743E-02 -0.41366E-04 2139 0.598E-02 0.860E-01
DAV: 51 -0.242870778319E+04 -0.11559E-04 -0.32580E-04 1968 0.178E-02 0.873E-01
DAV: 52 -0.242870232101E+04 0.54622E-02 -0.31860E-02 2013 0.210E-01 0.551E-01
DAV: 53 -0.242870354458E+04 -0.12236E-02 -0.30184E-03 2094 0.845E-02 0.528E-01
DAV: 54 -0.242869799557E+04 0.55490E-02 -0.34560E-03 2985 0.183E-01 0.544E-01
DAV: 55 -0.242869761343E+04 0.38214E-03 -0.54423E-03 1977 0.797E-02 0.569E-01
DAV: 56 -0.242869827575E+04 -0.66231E-03 -0.24683E-04 2121 0.348E-02 0.562E-01
DAV: 57 -0.242870506641E+04 -0.67907E-02 -0.31819E-02 2400 0.347E-01 0.607E-01
DAV: 58 -0.242870847064E+04 -0.34042E-02 -0.15817E-02 1950 0.139E-01 0.646E-01
DAV: 59 -0.242871411302E+04 -0.56424E-02 -0.20696E-03 2697 0.114E-01 0.719E-01
DAV: 60 -0.242872884272E+04 -0.14730E-01 -0.49540E-03 2571 0.241E-01 0.872E-01
DAV: 61 -0.242873083859E+04 -0.19959E-02 -0.77309E-03 1950 0.912E-02 0.973E-01
DAV: 62 -0.242870585350E+04 0.24985E-01 -0.88158E-03 3066 0.354E-01 0.794E-01
DAV: 63 -0.242871167729E+04 -0.58238E-02 -0.79031E-03 1995 0.121E-01 0.735E-01
DAV: 64 -0.242871125970E+04 0.41758E-03 -0.13622E-03 2139 0.721E-02 0.727E-01
DAV: 65 -0.242871991445E+04 -0.86547E-02 -0.14360E-03 2913 0.156E-01 0.822E-01
DAV: 66 -0.242872625501E+04 -0.63406E-02 -0.44335E-03 2031 0.116E-01 0.916E-01
DAV: 67 -0.242871324352E+04 0.13011E-01 -0.40926E-03 2571 0.281E-01 0.889E-01
DAV: 68 -0.242870429060E+04 0.89529E-02 -0.84872E-03 2238 0.199E-01 0.815E-01
DAV: 69 -0.242869299354E+04 0.11297E-01 -0.57204E-03 2490 0.273E-01 0.718E-01
DAV: 70 -0.242868270532E+04 0.10288E-01 -0.16485E-02 2220 0.265E-01 0.577E-01
DAV: 71 -0.242868341606E+04 -0.71073E-03 -0.68758E-03 1923 0.878E-02 0.524E-01
DAV: 72 -0.242869689337E+04 -0.13477E-01 -0.62926E-03 3138 0.322E-01 0.560E-01
DAV: 73 -0.242869182100E+04 0.50724E-02 -0.36494E-03 2085 0.136E-01 0.562E-01
DAV: 74 -0.242868730512E+04 0.45159E-02 -0.22317E-03 2616 0.109E-01 0.493E-01
DAV: 75 -0.242868960617E+04 -0.23011E-02 -0.14658E-03 2085 0.647E-02 0.442E-01
DAV: 76 -0.242869118309E+04 -0.15769E-02 -0.23802E-04 2184 0.434E-02 0.426E-01
DAV: 77 -0.242870455872E+04 -0.13376E-01 -0.19718E-03 2904 0.297E-01 0.482E-01
DAV: 78 -0.242870610719E+04 -0.15485E-02 -0.64662E-03 1950 0.711E-02 0.541E-01
DAV: 79 -0.242870811453E+04 -0.20073E-02 -0.23085E-04 2580 0.419E-02 0.561E-01
DAV: 80 -0.242870695599E+04 0.11585E-02 -0.17754E-04 2094 0.261E-02 0.566E-01
DAV: 81 -0.242870816025E+04 -0.12043E-02 -0.60605E-06 1500 0.224E-02 0.572E-01
DAV: 82 -0.242869201871E+04 0.16142E-01 -0.30334E-03 2760 0.310E-01 0.490E-01
DAV: 83 -0.242869143110E+04 0.58761E-03 -0.68560E-03 1950 0.735E-02 0.423E-01
DAV: 84 -0.242868992198E+04 0.15091E-02 -0.11327E-04 2202 0.466E-02 0.437E-01
DAV: 85 -0.242868641546E+04 0.35065E-02 -0.30910E-04 2742 0.826E-02 0.452E-01
DAV: 86 -0.242868474316E+04 0.16723E-02 -0.88810E-04 2049 0.486E-02 0.448E-01
DAV: 87 -0.242868225243E+04 0.24907E-02 -0.41115E-04 2571 0.648E-02 0.443E-01
DAV: 88 -0.242868204645E+04 0.20598E-03 -0.61093E-04 1941 0.271E-02 0.432E-01
DAV: 89 -0.242868202798E+04 0.18474E-04 -0.20328E-05 1527 0.638E-03 0.429E-01
DAV: 90 -0.242868199858E+04 0.29391E-04 -0.87047E-06 1077 0.333E-03 0.427E-01
DAV: 91 -0.242868188292E+04 0.11567E-03 -0.10690E-06 1077 0.299E-03 0.427E-01
DAV: 92 -0.242868503695E+04 -0.31540E-02 0.68836E-05 2328 0.751E-02 0.398E-01
DAV: 93 -0.242869145582E+04 -0.64189E-02 -0.59842E-04 2661 0.160E-01 0.364E-01
DAV: 94 -0.242869182219E+04 -0.36638E-03 -0.22618E-03 1914 0.398E-02 0.394E-01
DAV: 95 -0.242869183633E+04 -0.14140E-04 -0.29457E-05 1743 0.550E-03 0.395E-01
DAV: 96 -0.242869186170E+04 -0.25369E-04 -0.22913E-06 1140 0.169E-03 0.395E-01
DAV: 97 -0.242869201457E+04 -0.15287E-03 -0.60828E-06 1293 0.664E-03 0.397E-01
DAV: 98 -0.242869247913E+04 -0.46456E-03 -0.20947E-05 1644 0.115E-02 0.402E-01
DAV: 99 -0.242869182487E+04 0.65426E-03 -0.12661E-05 1500 0.163E-02 0.406E-01
DAV: 100 -0.242869064312E+04 0.11818E-02 -0.15185E-04 2463 0.425E-02 0.411E-01
DAV: 101 -0.242869031211E+04 0.33101E-03 -0.48137E-04 2436 0.395E-02 0.415E-01
DAV: 102 -0.242868583833E+04 0.44738E-02 -0.32328E-04 2625 0.105E-01 0.431E-01
DAV: 103 -0.242868638020E+04 -0.54187E-03 -0.59603E-04 1941 0.242E-02 0.414E-01
DAV: 104 -0.242868519053E+04 0.11897E-02 -0.38416E-05 2022 0.262E-02 0.418E-01
DAV: 105 -0.242868467704E+04 0.51349E-03 -0.13016E-04 2049 0.155E-02 0.408E-01
DAV: 106 -0.242868470917E+04 -0.32129E-04 -0.21555E-05 1365 0.514E-03 0.406E-01
DAV: 107 -0.242869378323E+04 -0.90741E-02 -0.77188E-03 3021 0.241E-01 0.460E-01
DAV: 108 -0.242869644059E+04 -0.26574E-02 -0.62600E-03 2013 0.880E-02 0.509E-01
DAV: 109 -0.242869940171E+04 -0.29611E-02 -0.17224E-03 2940 0.947E-02 0.497E-01
DAV: 110 -0.242869702164E+04 0.23801E-02 -0.76931E-04 2094 0.550E-02 0.507E-01
DAV: 111 -0.242869859493E+04 -0.15733E-02 -0.87471E-05 1968 0.327E-02 0.511E-01
DAV: 112 -0.242871713403E+04 -0.18539E-01 -0.76717E-03 2895 0.367E-01 0.578E-01
DAV: 113 -0.242871887957E+04 -0.17455E-02 -0.81635E-03 2058 0.127E-01 0.582E-01
DAV: 114 -0.242871782623E+04 0.10533E-02 -0.17679E-03 1923 0.482E-02 0.599E-01
DAV: 115 -0.242871659375E+04 0.12325E-02 -0.67664E-05 2013 0.229E-02 0.590E-01
DAV: 116 -0.242871749000E+04 -0.89625E-03 -0.89465E-05 2094 0.207E-02 0.595E-01
DAV: 117 -0.242872266038E+04 -0.51704E-02 -0.22922E-03 2292 0.876E-02 0.709E-01
DAV: 118 -0.242872530499E+04 -0.26446E-02 -0.18826E-03 2058 0.608E-02 0.796E-01
DAV: 119 -0.242872461976E+04 0.68524E-03 -0.26588E-04 1896 0.194E-02 0.794E-01
DAV: 120 -0.242872360701E+04 0.10127E-02 -0.70119E-05 1968 0.155E-02 0.775E-01
DAV: 121 -0.242870159869E+04 0.22008E-01 -0.56316E-03 3111 0.362E-01 0.614E-01
DAV: 122 -0.242868366916E+04 0.17930E-01 -0.38202E-02 2427 0.406E-01 0.392E-01
DAV: 123 -0.242868094999E+04 0.27192E-02 -0.23280E-02 2067 0.202E-01 0.396E-01
DAV: 124 -0.242867483141E+04 0.61186E-02 -0.56790E-03 3030 0.168E-01 0.495E-01
DAV: 125 -0.242868535494E+04 -0.10524E-01 -0.67738E-03 2589 0.257E-01 0.387E-01
DAV: 126 -0.242868792414E+04 -0.25692E-02 -0.57880E-03 2040 0.853E-02 0.424E-01
DAV: 127 -0.242868880614E+04 -0.88200E-03 -0.64406E-03 2085 0.965E-02 0.558E-01
DAV: 128 -0.242870684970E+04 -0.18044E-01 -0.11083E-02 2940 0.378E-01 0.636E-01
DAV: 129 -0.242871985458E+04 -0.13005E-01 -0.30178E-02 2004 0.208E-01 0.953E-01
DAV: 130 -0.242873061114E+04 -0.10757E-01 -0.50327E-03 2292 0.151E-01 0.111E+00
DAV: 131 -0.242873150928E+04 -0.89814E-03 -0.24278E-03 1923 0.562E-02 0.116E+00
DAV: 132 -0.242872360640E+04 0.79029E-02 -0.50906E-03 2724 0.163E-01 0.116E+00
DAV: 133 -0.242871352455E+04 0.10082E-01 -0.72577E-03 2085 0.118E-01 0.979E-01
DAV: 134 -0.242871692180E+04 -0.33972E-02 -0.15347E-02 2364 0.198E-01 0.827E-01
DAV: 135 -0.242870943724E+04 0.74846E-02 -0.59211E-03 2004 0.123E-01 0.682E-01
DAV: 136 -0.242870085579E+04 0.85814E-02 -0.70788E-03 2193 0.163E-01 0.497E-01
DAV: 137 -0.242869307930E+04 0.77765E-02 -0.28396E-03 2805 0.184E-01 0.457E-01
DAV: 138 -0.242869380912E+04 -0.72982E-03 -0.46105E-03 1896 0.702E-02 0.422E-01
DAV: 139 -0.242869508536E+04 -0.12762E-02 -0.33252E-05 1923 0.282E-02 0.420E-01
DAV: 140 -0.242869534524E+04 -0.25988E-03 -0.84241E-05 1932 0.109E-02 0.423E-01
DAV: 141 -0.242869557958E+04 -0.23435E-03 -0.47007E-06 1392 0.701E-03 0.421E-01
DAV: 142 -0.242869481830E+04 0.76128E-03 -0.15355E-05 1617 0.236E-02 0.424E-01
DAV: 143 -0.242869368182E+04 0.11365E-02 -0.20745E-04 2256 0.300E-02 0.416E-01
DAV: 144 -0.242869243386E+04 0.12480E-02 -0.33594E-04 2148 0.319E-02 0.401E-01
DAV: 145 -0.242868951395E+04 0.29199E-02 -0.21895E-04 2733 0.678E-02 0.403E-01
DAV: 146 -0.242868422533E+04 0.52886E-02 -0.21391E-03 2688 0.134E-01 0.408E-01
DAV: 147 -0.242867245300E+04 0.11772E-01 -0.40463E-03 2508 0.264E-01 0.473E-01
DAV: 148 -0.242867135706E+04 0.10959E-02 -0.10962E-02 2004 0.116E-01 0.506E-01
DAV: 149 -0.242867164253E+04 -0.28547E-03 -0.49998E-04 1995 0.267E-02 0.511E-01
DAV: 150 -0.242867211774E+04 -0.47521E-03 -0.29322E-05 1527 0.122E-02 0.505E-01
DAV: 151 -0.242867262350E+04 -0.50576E-03 -0.59054E-05 1653 0.150E-02 0.498E-01
DAV: 152 -0.242866606491E+04 0.65586E-02 -0.55648E-03 2400 0.138E-01 0.580E-01
DAV: 153 -0.242866209355E+04 0.39714E-02 -0.14671E-03 2067 0.701E-02 0.588E-01
DAV: 154 -0.242866081136E+04 0.12822E-02 -0.80116E-04 2058 0.377E-02 0.599E-01
DAV: 155 -0.242866130332E+04 -0.49196E-03 -0.63315E-04 2229 0.322E-02 0.568E-01
DAV: 156 -0.242865946896E+04 0.18344E-02 -0.12465E-04 1779 0.349E-02 0.586E-01
DAV: 157 -0.242868919643E+04 -0.29727E-01 -0.31967E-02 3048 0.714E-01 0.302E-01
DAV: 158 -0.242869337890E+04 -0.41825E-02 -0.32738E-02 1941 0.143E-01 0.369E-01
DAV: 159 -0.242869361973E+04 -0.24083E-03 -0.65729E-04 2121 0.269E-02 0.376E-01
DAV: 160 -0.242869370029E+04 -0.80555E-04 -0.17475E-05 1428 0.474E-03 0.377E-01
DAV: 161 -0.242869425489E+04 -0.55461E-03 -0.11185E-05 1482 0.133E-02 0.375E-01
DAV: 162 -0.242869424277E+04 0.12123E-04 -0.91535E-04 2346 0.521E-02 0.372E-01
DAV: 163 -0.242869387754E+04 0.36523E-03 -0.13377E-04 1977 0.164E-02 0.370E-01
DAV: 164 -0.242869325143E+04 0.62611E-03 -0.34045E-05 1734 0.211E-02 0.365E-01
DAV: 165 -0.242868818233E+04 0.50691E-02 -0.25586E-04 2760 0.122E-01 0.364E-01
DAV: 166 -0.242868074889E+04 0.74334E-02 -0.21202E-03 2562 0.229E-01 0.399E-01
DAV: 167 -0.242868207677E+04 -0.13279E-02 -0.44972E-03 1923 0.720E-02 0.374E-01
DAV: 168 -0.242869189420E+04 -0.98174E-02 0.31719E-04 2922 0.236E-01 0.336E-01
DAV: 169 -0.242869959073E+04 -0.76965E-02 -0.54987E-03 2364 0.181E-01 0.369E-01
DAV: 170 -0.242869955568E+04 0.35055E-04 -0.38428E-03 1914 0.599E-02 0.394E-01
DAV: 171 -0.242869899375E+04 0.56192E-03 -0.43363E-05 1878 0.142E-02 0.392E-01
DAV: 172 -0.242871945543E+04 -0.20462E-01 -0.30583E-03 2652 0.362E-01 0.458E-01
DAV: 173 -0.242872028764E+04 -0.83221E-03 -0.73501E-03 1941 0.624E-02 0.510E-01
DAV: 174 -0.242871924009E+04 0.10476E-02 -0.91001E-05 1959 0.181E-02 0.506E-01
DAV: 175 -0.242871851346E+04 0.72663E-03 -0.31606E-05 1779 0.170E-02 0.502E-01
DAV: 176 -0.242871549364E+04 0.30198E-02 -0.40405E-04 2571 0.544E-02 0.482E-01
DAV: 177 -0.242870161619E+04 0.13877E-01 -0.33919E-03 2517 0.274E-01 0.461E-01
DAV: 178 -0.242870917736E+04 -0.75612E-02 -0.44521E-03 2238 0.183E-01 0.486E-01
DAV: 179 -0.242871270311E+04 -0.35257E-02 -0.61868E-03 2085 0.128E-01 0.571E-01
DAV: 180 -0.242871311206E+04 -0.40895E-03 -0.15687E-03 1986 0.445E-02 0.599E-01
DAV: 181 -0.242871076298E+04 0.23491E-02 -0.87675E-05 2274 0.446E-02 0.599E-01
DAV: 182 -0.242870262134E+04 0.81416E-02 -0.13252E-03 2787 0.165E-01 0.556E-01
DAV: 183 -0.242869550070E+04 0.71206E-02 -0.47429E-03 2418 0.189E-01 0.532E-01
DAV: 184 -0.242869397114E+04 0.15296E-02 -0.58227E-03 2049 0.936E-02 0.466E-01
DAV: 185 -0.242869329978E+04 0.67136E-03 -0.40580E-04 2049 0.303E-02 0.454E-01
DAV: 186 -0.242868858015E+04 0.47196E-02 -0.32180E-04 2868 0.126E-01 0.458E-01
DAV: 187 -0.242868670412E+04 0.18760E-02 -0.22577E-03 2049 0.761E-02 0.424E-01
DAV: 188 -0.242869529364E+04 -0.85895E-02 -0.22200E-04 2760 0.230E-01 0.409E-01
DAV: 189 -0.242869413320E+04 0.11604E-02 -0.27289E-03 2121 0.116E-01 0.493E-01
DAV: 190 -0.242869418806E+04 -0.54867E-04 -0.99280E-04 2292 0.555E-02 0.528E-01
DAV: 191 -0.242869386437E+04 0.32369E-03 -0.38836E-04 2031 0.248E-02 0.532E-01
DAV: 192 -0.242869386306E+04 0.13063E-05 -0.94876E-05 2355 0.255E-02
128 F= -.24286939E+04 E0= -.24287389E+04 d E =0.209061E-01
curvature: -0.55 expect dE=-0.169E-01 dE for cont linesearch -0.422E-04
trial: gam= 1.47703 g(F)= 0.306E-01 g(S)= 0.000E+00 ort = 0.219E-02 (trialstep = 0.877E-01)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869722875E+04 -0.33644E-02 -0.11252E-01 1716 0.407E-01 0.516E-01
DAV: 2 -0.242868630420E+04 0.10925E-01 -0.29832E-02 2967 0.319E-01 0.462E-01
DAV: 3 -0.242868065078E+04 0.56534E-02 -0.31619E-02 2076 0.199E-01 0.389E-01
DAV: 4 -0.242867041679E+04 0.10234E-01 -0.66889E-03 2202 0.187E-01 0.380E-01
DAV: 5 -0.242869187532E+04 -0.21459E-01 -0.36470E-03 2472 0.440E-01 0.270E-01
DAV: 6 -0.242870760003E+04 -0.15725E-01 -0.32765E-02 2445 0.440E-01 0.327E-01
DAV: 7 -0.242873696540E+04 -0.29365E-01 -0.33364E-02 2391 0.539E-01 0.568E-01
DAV: 8 -0.242871867100E+04 0.18294E-01 -0.32747E-02 2085 0.345E-01 0.607E-01
DAV: 9 -0.242871748913E+04 0.11819E-02 -0.47458E-03 2022 0.654E-02 0.564E-01
DAV: 10 -0.242870685313E+04 0.10636E-01 -0.19331E-03 3093 0.202E-01 0.468E-01
DAV: 11 -0.242867442999E+04 0.32423E-01 -0.19812E-02 2850 0.685E-01 0.457E-01
DAV: 12 -0.242867287624E+04 0.15537E-02 -0.52753E-02 2004 0.232E-01 0.394E-01
DAV: 13 -0.242866942084E+04 0.34554E-02 -0.16217E-03 2103 0.766E-02 0.427E-01
DAV: 14 -0.242866298409E+04 0.64368E-02 -0.45472E-04 2904 0.997E-02 0.465E-01
DAV: 15 -0.242866344304E+04 -0.45896E-03 -0.10144E-03 1896 0.309E-02 0.456E-01
DAV: 16 -0.242866500297E+04 -0.15599E-02 -0.27515E-05 1590 0.278E-02 0.447E-01
DAV: 17 -0.242867268100E+04 -0.76780E-02 -0.10152E-03 2292 0.101E-01 0.411E-01
DAV: 18 -0.242866970105E+04 0.29799E-02 -0.87824E-04 2031 0.461E-02 0.424E-01
DAV: 19 -0.242867334349E+04 -0.36424E-02 -0.61804E-04 2076 0.497E-02 0.413E-01
DAV: 20 -0.242868478115E+04 -0.11438E-01 -0.47851E-03 2094 0.152E-01 0.484E-01
DAV: 21 -0.242868999644E+04 -0.52153E-02 -0.29739E-03 2076 0.744E-02 0.573E-01
DAV: 22 -0.242868841101E+04 0.15854E-02 -0.79305E-04 1968 0.336E-02 0.534E-01
DAV: 23 -0.242868572018E+04 0.26908E-02 -0.83953E-05 2184 0.426E-02 0.517E-01
DAV: 24 -0.242869371124E+04 -0.79911E-02 -0.64917E-04 2247 0.118E-01 0.587E-01
DAV: 25 -0.242869667259E+04 -0.29613E-02 -0.65896E-04 2175 0.623E-02 0.613E-01
DAV: 26 -0.242869962860E+04 -0.29560E-02 -0.68599E-04 2040 0.287E-02 0.681E-01
DAV: 27 -0.242869785767E+04 0.17709E-02 -0.19067E-04 2814 0.982E-02 0.728E-01
DAV: 28 -0.242869560189E+04 0.22558E-02 -0.20645E-03 2454 0.112E-01 0.795E-01
DAV: 29 -0.242868910620E+04 0.64957E-02 -0.36582E-04 2049 0.960E-02 0.768E-01
DAV: 30 -0.242869295535E+04 -0.38491E-02 -0.26390E-03 1959 0.570E-02 0.877E-01
DAV: 31 -0.242869601490E+04 -0.30595E-02 -0.40205E-04 2094 0.339E-02 0.932E-01
DAV: 32 -0.242869744997E+04 -0.14351E-02 -0.58406E-04 2589 0.510E-02 0.100E+00
DAV: 33 -0.242869388053E+04 0.35694E-02 -0.65417E-04 2184 0.357E-02 0.927E-01
DAV: 34 -0.242869363156E+04 0.24897E-03 -0.10992E-03 2688 0.789E-02 0.849E-01
DAV: 35 -0.242869070403E+04 0.29275E-02 -0.60760E-03 2004 0.107E-01 0.677E-01
DAV: 36 -0.242868896895E+04 0.17351E-02 -0.10196E-02 2004 0.164E-01 0.481E-01
DAV: 37 -0.242869280661E+04 -0.38377E-02 -0.16204E-03 2481 0.169E-01 0.390E-01
DAV: 38 -0.242869666523E+04 -0.38586E-02 -0.18706E-02 1995 0.192E-01 0.367E-01
DAV: 39 -0.242870134401E+04 -0.46788E-02 -0.20299E-03 2364 0.129E-01 0.419E-01
DAV: 40 -0.242870377355E+04 -0.24295E-02 -0.32692E-03 2013 0.806E-02 0.491E-01
DAV: 41 -0.242870496605E+04 -0.11925E-02 -0.18829E-04 2427 0.309E-02 0.504E-01
DAV: 42 -0.242870544425E+04 -0.47819E-03 -0.65424E-05 2049 0.174E-02 0.498E-01
DAV: 43 -0.242870411106E+04 0.13332E-02 -0.52731E-05 2058 0.320E-02 0.507E-01
DAV: 44 -0.242870031174E+04 0.37993E-02 -0.30486E-04 2364 0.953E-02 0.525E-01
DAV: 45 -0.242870265384E+04 -0.23421E-02 -0.14923E-04 2076 0.581E-02 0.508E-01
DAV: 46 -0.242870276324E+04 -0.10940E-03 -0.65829E-05 1941 0.784E-03 0.517E-01
DAV: 47 -0.242871181361E+04 -0.90504E-02 -0.14435E-03 3075 0.191E-01 0.630E-01
DAV: 48 -0.242871366154E+04 -0.18479E-02 -0.27479E-03 2031 0.696E-02 0.639E-01
DAV: 49 -0.242871369957E+04 -0.38027E-04 -0.46461E-04 1932 0.231E-02 0.661E-01
DAV: 50 -0.242871022964E+04 0.34699E-02 -0.58877E-04 2679 0.587E-02 0.591E-01
DAV: 51 -0.242871005103E+04 0.17862E-03 -0.93769E-04 1905 0.317E-02 0.535E-01
DAV: 52 -0.242872143762E+04 -0.11387E-01 -0.11769E-03 2913 0.213E-01 0.636E-01
DAV: 53 -0.242872254058E+04 -0.11030E-02 -0.27784E-03 1977 0.452E-02 0.661E-01
DAV: 54 -0.242872088551E+04 0.16551E-02 -0.97996E-05 2040 0.278E-02 0.658E-01
DAV: 55 -0.242871998310E+04 0.90241E-03 -0.79196E-05 1932 0.185E-02 0.655E-01
DAV: 56 -0.242871919296E+04 0.79014E-03 -0.97012E-06 1455 0.175E-02 0.657E-01
DAV: 57 -0.242870709743E+04 0.12096E-01 -0.33593E-03 3084 0.222E-01 0.523E-01
DAV: 58 -0.242870701404E+04 0.83396E-04 -0.53526E-03 1914 0.675E-02 0.465E-01
DAV: 59 -0.242870565747E+04 0.13566E-02 -0.34538E-05 1824 0.313E-02 0.461E-01
DAV: 60 -0.242870664612E+04 -0.98865E-03 -0.79979E-05 2058 0.237E-02 0.454E-01
DAV: 61 -0.242870662678E+04 0.19343E-04 -0.22625E-05 1419 0.511E-03 0.458E-01
DAV: 62 -0.242870218077E+04 0.44460E-02 -0.10862E-03 2274 0.996E-02 0.459E-01
DAV: 63 -0.242870344591E+04 -0.12651E-02 -0.97199E-04 1959 0.423E-02 0.484E-01
DAV: 64 -0.242870360453E+04 -0.15862E-03 -0.24745E-04 2058 0.177E-02 0.507E-01
DAV: 65 -0.242870377405E+04 -0.16952E-03 -0.61025E-06 1158 0.508E-03 0.505E-01
DAV: 66 -0.242870306842E+04 0.70563E-03 -0.38329E-06 1491 0.171E-02 0.509E-01
DAV: 67 -0.242870224657E+04 0.82185E-03 -0.54400E-04 2112 0.485E-02 0.575E-01
DAV: 68 -0.242870082545E+04 0.14211E-02 -0.20490E-04 2139 0.338E-02 0.555E-01
DAV: 69 -0.242870029600E+04 0.52945E-03 -0.16475E-04 2049 0.193E-02 0.539E-01
DAV: 70 -0.242869872419E+04 0.15718E-02 0.20169E-06 1770 0.396E-02 0.535E-01
DAV: 71 -0.242870151132E+04 -0.27871E-02 0.53592E-05 1797 0.678E-02 0.534E-01
DAV: 72 -0.242869763687E+04 0.38745E-02 0.34697E-05 2355 0.947E-02 0.521E-01
DAV: 73 -0.242869800467E+04 -0.36780E-03 -0.90860E-04 2013 0.298E-02 0.479E-01
DAV: 74 -0.242869596890E+04 0.20358E-02 -0.19233E-04 2715 0.491E-02 0.442E-01
DAV: 75 -0.242869503948E+04 0.92942E-03 -0.88536E-04 1986 0.383E-02 0.393E-01
DAV: 76 -0.242869275025E+04 0.22892E-02 -0.10114E-04 2553 0.598E-02 0.372E-01
DAV: 77 -0.242866082221E+04 0.31928E-01 -0.46191E-03 2985 0.584E-01 0.543E-01
DAV: 78 -0.242867060348E+04 -0.97813E-02 -0.14934E-02 2004 0.151E-01 0.424E-01
DAV: 79 -0.242867079639E+04 -0.19291E-03 -0.14856E-03 1995 0.403E-02 0.423E-01
DAV: 80 -0.242867098029E+04 -0.18390E-03 -0.26194E-05 1635 0.598E-03 0.420E-01
DAV: 81 -0.242867015626E+04 0.82403E-03 -0.25065E-06 1455 0.141E-02 0.426E-01
DAV: 82 -0.242865794576E+04 0.12211E-01 -0.70093E-04 2679 0.182E-01 0.478E-01
DAV: 83 -0.242865620084E+04 0.17449E-02 -0.20827E-03 1977 0.435E-02 0.461E-01
DAV: 84 -0.242865609381E+04 0.10703E-03 -0.15733E-04 2058 0.133E-02 0.459E-01
DAV: 85 -0.242865612648E+04 -0.32673E-04 -0.29540E-06 1239 0.236E-03 0.458E-01
DAV: 86 -0.242865593481E+04 0.19168E-03 -0.54706E-06 1095 0.512E-03 0.457E-01
DAV: 87 -0.242866940505E+04 -0.13470E-01 -0.35803E-03 2832 0.211E-01 0.410E-01
DAV: 88 -0.242866833388E+04 0.10712E-02 -0.22714E-03 1941 0.437E-02 0.448E-01
DAV: 89 -0.242866805279E+04 0.28109E-03 -0.16051E-04 2067 0.170E-02 0.448E-01
DAV: 90 -0.242866619551E+04 0.18573E-02 -0.27664E-05 2031 0.297E-02 0.457E-01
DAV: 91 -0.242866449278E+04 0.17027E-02 -0.12130E-04 2256 0.291E-02 0.462E-01
DAV: 92 -0.242867109537E+04 -0.66026E-02 -0.11818E-03 2238 0.103E-01 0.412E-01
DAV: 93 -0.242866513013E+04 0.59652E-02 0.30975E-05 2364 0.996E-02 0.464E-01
DAV: 94 -0.242866277451E+04 0.23556E-02 -0.59787E-04 2139 0.447E-02 0.469E-01
DAV: 95 -0.242866287256E+04 -0.98047E-04 -0.30932E-04 1905 0.187E-02 0.472E-01
DAV: 96 -0.242866240171E+04 0.47085E-03 -0.77730E-06 1410 0.683E-03 0.473E-01
DAV: 97 -0.242869262231E+04 -0.30221E-01 -0.86967E-03 3183 0.703E-01 0.253E-01
DAV: 98 -0.242870189558E+04 -0.92733E-02 -0.39225E-02 2004 0.221E-01 0.378E-01
DAV: 99 -0.242870472392E+04 -0.28283E-02 -0.46095E-03 2085 0.969E-02 0.452E-01
DAV: 100 -0.242870930753E+04 -0.45836E-02 -0.41355E-04 2508 0.109E-01 0.459E-01
DAV: 101 -0.242870906213E+04 0.24541E-03 -0.80494E-04 1914 0.264E-02 0.482E-01
DAV: 102 -0.242871551954E+04 -0.64574E-02 -0.71777E-04 2355 0.133E-01 0.465E-01
DAV: 103 -0.242871778561E+04 -0.22661E-02 -0.12761E-03 2058 0.509E-02 0.452E-01
DAV: 104 -0.242871851406E+04 -0.72845E-03 -0.35306E-04 2058 0.244E-02 0.469E-01
DAV: 105 -0.242871936851E+04 -0.85446E-03 -0.14203E-05 1563 0.167E-02 0.478E-01
DAV: 106 -0.242871873388E+04 0.63463E-03 -0.58469E-05 2058 0.136E-02 0.486E-01
DAV: 107 -0.242870707402E+04 0.11660E-01 -0.13440E-03 2499 0.222E-01 0.440E-01
DAV: 108 -0.242870538972E+04 0.16843E-02 -0.31389E-03 2040 0.705E-02 0.501E-01
DAV: 109 -0.242870356911E+04 0.18206E-02 -0.37895E-04 2265 0.558E-02 0.515E-01
DAV: 110 -0.242870393782E+04 -0.36871E-03 -0.38417E-04 1905 0.217E-02 0.497E-01
DAV: 111 -0.242870412269E+04 -0.18487E-03 -0.11177E-05 1419 0.768E-03 0.487E-01
DAV: 112 -0.242870467366E+04 -0.55096E-03 -0.33514E-04 2292 0.477E-02 0.431E-01
DAV: 113 -0.242870219274E+04 0.24809E-02 -0.74404E-05 2274 0.619E-02 0.426E-01
DAV: 114 -0.242870281610E+04 -0.62336E-03 -0.17402E-04 2112 0.243E-02 0.407E-01
DAV: 115 -0.242870349987E+04 -0.68377E-03 -0.21025E-05 1689 0.175E-02 0.407E-01
DAV: 116 -0.242870332015E+04 0.17972E-03 -0.25428E-05 1518 0.703E-03 0.410E-01
DAV: 117 -0.242869756833E+04 0.57518E-02 -0.30099E-04 2508 0.140E-01 0.423E-01
DAV: 118 -0.242868790783E+04 0.96605E-02 -0.23650E-03 2463 0.240E-01 0.489E-01
DAV: 119 -0.242869706594E+04 -0.91581E-02 -0.59866E-04 2292 0.217E-01 0.416E-01
DAV: 120 -0.242870861926E+04 -0.11553E-01 -0.29514E-03 2868 0.281E-01 0.428E-01
DAV: 121 -0.242869306282E+04 0.15556E-01 -0.16437E-03 2841 0.369E-01 0.448E-01
DAV: 122 -0.242869018147E+04 0.28813E-02 -0.32973E-03 2085 0.877E-02 0.481E-01
DAV: 123 -0.242868243333E+04 0.77481E-02 -0.65191E-04 2733 0.184E-01 0.561E-01
DAV: 124 -0.242868243359E+04 -0.25709E-06 -0.35195E-03 1950 0.546E-02 0.520E-01
DAV: 125 -0.242867395830E+04 0.84753E-02 -0.32905E-04 2562 0.160E-01 0.606E-01
DAV: 126 -0.242867734597E+04 -0.33877E-02 -0.65060E-04 2121 0.672E-02 0.530E-01
DAV: 127 -0.242865786816E+04 0.19478E-01 -0.75383E-04 2940 0.306E-01 0.580E-01
DAV: 128 -0.242866865876E+04 -0.10791E-01 -0.45493E-03 2103 0.164E-01 0.468E-01
DAV: 129 -0.242866435704E+04 0.43017E-02 -0.78396E-04 2058 0.822E-02 0.521E-01
DAV: 130 -0.242866572501E+04 -0.13680E-02 -0.17120E-04 2319 0.369E-02 0.535E-01
DAV: 131 -0.242867093146E+04 -0.52064E-02 -0.16292E-04 2715 0.853E-02 0.513E-01
DAV: 132 -0.242867497851E+04 -0.40471E-02 -0.74369E-04 2292 0.769E-02 0.478E-01
DAV: 133 -0.242867685313E+04 -0.18746E-02 -0.68821E-04 2049 0.431E-02 0.466E-01
DAV: 134 -0.242867621127E+04 0.64186E-03 -0.19480E-04 2022 0.185E-02 0.487E-01
DAV: 135 -0.242867812590E+04 -0.19146E-02 0.27482E-06 1581 0.360E-02 0.468E-01
DAV: 136 -0.242869114777E+04 -0.13022E-01 0.99169E-05 2697 0.311E-01 0.296E-01
DAV: 137 -0.242869933957E+04 -0.81918E-02 -0.65798E-03 2220 0.225E-01 0.261E-01
DAV: 138 -0.242870419027E+04 -0.48507E-02 -0.68994E-03 2085 0.137E-01 0.301E-01
DAV: 139 -0.242870567859E+04 -0.14883E-02 -0.17435E-03 2058 0.554E-02 0.324E-01
DAV: 140 -0.242870645973E+04 -0.78114E-03 -0.10603E-04 2139 0.210E-02 0.328E-01
DAV: 141 -0.242870657918E+04 -0.11945E-03 -0.56040E-05 1923 0.847E-03 0.333E-01
DAV: 142 -0.242871524444E+04 -0.86653E-02 -0.73054E-04 2490 0.179E-01 0.356E-01
DAV: 143 -0.242871543274E+04 -0.18830E-03 -0.14799E-03 1950 0.274E-02 0.377E-01
DAV: 144 -0.242871387678E+04 0.15560E-02 -0.22623E-05 1662 0.316E-02 0.371E-01
DAV: 145 -0.242871325473E+04 0.62205E-03 -0.10126E-04 1923 0.159E-02 0.366E-01
DAV: 146 -0.242870686605E+04 0.63887E-02 -0.35803E-04 2607 0.131E-01 0.344E-01
DAV: 147 -0.242870078038E+04 0.60857E-02 -0.17198E-03 2427 0.143E-01 0.336E-01
DAV: 148 -0.242869270875E+04 0.80716E-02 -0.20114E-03 2364 0.208E-01 0.351E-01
DAV: 149 -0.242869277682E+04 -0.68061E-04 -0.53285E-03 1914 0.696E-02 0.293E-01
DAV: 150 -0.242869154261E+04 0.12342E-02 -0.35648E-05 1968 0.326E-02 0.304E-01
DAV: 151 -0.242869144286E+04 0.99755E-04 -0.94693E-05 1995 0.960E-03 0.298E-01
DAV: 152 -0.242869092212E+04 0.52074E-03 0.17686E-06 1473 0.133E-02 0.300E-01
DAV: 153 -0.242869057550E+04 0.34662E-03 -0.18572E-05 1599 0.971E-03 0.301E-01
DAV: 154 -0.242869090747E+04 -0.33197E-03 -0.78468E-06 1410 0.876E-03 0.298E-01
DAV: 155 -0.242869084615E+04 0.61316E-04 -0.18034E-06 987 0.271E-03 0.300E-01
DAV: 156 -0.242869256936E+04 -0.17232E-02 -0.36111E-05 2202 0.460E-02 0.301E-01
DAV: 157 -0.242869760473E+04 -0.50354E-02 -0.55070E-04 2913 0.135E-01 0.305E-01
DAV: 158 -0.242869903743E+04 -0.14327E-02 -0.19404E-03 2013 0.511E-02 0.330E-01
DAV: 159 -0.242870006158E+04 -0.10241E-02 -0.10737E-04 2247 0.303E-02 0.334E-01
DAV: 160 -0.242870061439E+04 -0.55280E-03 -0.13593E-04 2094 0.190E-02 0.345E-01
DAV: 161 -0.242869959122E+04 0.10232E-02 -0.29445E-05 1914 0.250E-02 0.346E-01
DAV: 162 -0.242870450669E+04 -0.49155E-02 -0.87633E-05 2481 0.117E-01 0.356E-01
DAV: 163 -0.242870402403E+04 0.48266E-03 -0.38170E-04 1986 0.182E-02 0.370E-01
DAV: 164 -0.242870384238E+04 0.18165E-03 -0.21406E-05 1572 0.717E-03 0.368E-01
DAV: 165 -0.242870407719E+04 -0.23482E-03 -0.49308E-06 1248 0.591E-03 0.367E-01
DAV: 166 -0.242870313720E+04 0.93999E-03 0.17498E-07 1500 0.219E-02 0.367E-01
DAV: 167 -0.242870314277E+04 -0.55677E-05 -0.28281E-04 2481 0.488E-02 0.401E-01
DAV: 168 -0.242869985502E+04 0.32878E-02 -0.24948E-04 2481 0.773E-02 0.394E-01
DAV: 169 -0.242869794174E+04 0.19133E-02 -0.68486E-04 2256 0.531E-02 0.379E-01
DAV: 170 -0.242869742172E+04 0.52002E-03 -0.38532E-04 2040 0.251E-02 0.358E-01
DAV: 171 -0.242869602003E+04 0.14017E-02 -0.18954E-05 1959 0.356E-02 0.362E-01
DAV: 172 -0.242869604867E+04 -0.28634E-04 -0.61450E-05 2085 0.234E-02 0.375E-01
DAV: 173 -0.242869610418E+04 -0.55514E-04 -0.56556E-05 1824 0.760E-03 0.373E-01
DAV: 174 -0.242869602237E+04 0.81809E-04 -0.48199E-06 1068 0.409E-03 0.371E-01
DAV: 175 -0.242869549244E+04 0.52993E-03 -0.10529E-07 1491 0.145E-02 0.374E-01
DAV: 176 -0.242869549677E+04 -0.43307E-05 -0.12751E-05 1230 0.347E-03
129 F= -.24286955E+04 E0= -.24287403E+04 d E =-.163371E-02
trial-energy change: -0.001634 1 .order -0.002337 -0.002967 -0.001708
step: 0.2066(harm= 0.2066) dis= 0.00310 next Energy= -2428.697359 (dE=-0.350E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867946384E+04 0.16029E-01 -0.19281E-01 2058 0.652E-01 0.541E-01
DAV: 2 -0.242866433541E+04 0.15128E-01 -0.99979E-02 2085 0.456E-01 0.589E-01
DAV: 3 -0.242865493241E+04 0.94030E-02 -0.35788E-02 2031 0.214E-01 0.385E-01
DAV: 4 -0.242864753619E+04 0.73962E-02 -0.56871E-03 2085 0.134E-01 0.338E-01
DAV: 5 -0.242863779183E+04 0.97444E-02 -0.11224E-02 2607 0.218E-01 0.271E-01
DAV: 6 -0.242863320184E+04 0.45900E-02 -0.18923E-02 2076 0.199E-01 0.208E-01
DAV: 7 -0.242863277806E+04 0.42378E-03 -0.71751E-03 1986 0.942E-02 0.142E-01
DAV: 8 -0.242863343007E+04 -0.65200E-03 -0.37957E-03 2139 0.814E-02 0.153E-01
DAV: 9 -0.242863198588E+04 0.14442E-02 -0.84013E-03 2130 0.143E-01 0.125E-01
DAV: 10 -0.242863187046E+04 0.11542E-03 -0.25341E-03 2085 0.602E-02 0.537E-02
DAV: 11 -0.242863177840E+04 0.92063E-04 -0.18773E-03 2166 0.709E-02 0.677E-02
DAV: 12 -0.242863168657E+04 0.91823E-04 -0.80975E-04 2076 0.349E-02 0.225E-02
DAV: 13 -0.242863168503E+04 0.15382E-05 -0.12798E-04 1977 0.126E-02 0.204E-02
DAV: 14 -0.242863168274E+04 0.22944E-05 -0.19138E-05 1374 0.533E-03
130 F= -.24286317E+04 E0= -.24287218E+04 d E =0.621803E-01
curvature: -0.53 expect dE=-0.346E-01 dE for cont linesearch -0.349E-03
ZBRENT: interpolating
opt : 0.1645 next Energy= -2428.631908 (dE= 0.620E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863195732E+04 -0.27228E-03 -0.25895E-02 1734 0.195E-01 0.625E-02
DAV: 2 -0.242863205111E+04 -0.93789E-04 -0.10890E-03 2112 0.363E-02 0.692E-02
DAV: 3 -0.242863199855E+04 0.52555E-04 -0.45542E-04 2175 0.182E-02 0.356E-02
DAV: 4 -0.242863198866E+04 0.98904E-05 -0.92914E-05 1527 0.840E-03
131 F= -.24286320E+04 E0= -.24287222E+04 d E =0.618744E-01
curvature: -0.34 expect dE=-0.209E-01 dE for cont linesearch -0.383E-04
trial: gam= 1.49014 g(F)= 0.608E-01 g(S)= 0.000E+00 ort =-0.440E-02 (trialstep = 0.413E-01)
search vector abs. value= 0.434E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863383290E+04 -0.18343E-02 -0.61449E-02 1734 0.300E-01 0.976E-02
DAV: 2 -0.242863403382E+04 -0.20092E-03 -0.23371E-03 2085 0.574E-02 0.887E-02
DAV: 3 -0.242863393662E+04 0.97199E-04 -0.74892E-04 2229 0.292E-02 0.564E-02
DAV: 4 -0.242863391000E+04 0.26618E-04 -0.30626E-04 1905 0.128E-02 0.287E-02
DAV: 5 -0.242863390078E+04 0.92268E-05 -0.91811E-05 1491 0.803E-03
132 F= -.24286339E+04 E0= -.24287239E+04 d E =-.191212E-02
trial-energy change: -0.001912 1 .order -0.001914 -0.002240 -0.001588
step: 0.1418(harm= 0.1418) dis= 0.00272 next Energy= -2428.635833 (dE=-0.384E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863519179E+04 -0.12818E-02 -0.35816E-01 1704 0.725E-01 0.242E-01
DAV: 2 -0.242863632102E+04 -0.11292E-02 -0.13783E-02 2085 0.137E-01 0.223E-01
DAV: 3 -0.242863572536E+04 0.59566E-03 -0.44967E-03 2229 0.714E-02 0.146E-01
DAV: 4 -0.242863555792E+04 0.16744E-03 -0.21483E-03 2175 0.328E-02 0.763E-02
DAV: 5 -0.242863549116E+04 0.66759E-04 -0.64888E-04 2085 0.214E-02 0.347E-02
DAV: 6 -0.242863546732E+04 0.23835E-04 -0.14634E-04 2040 0.179E-02 0.185E-02
DAV: 7 -0.242863546217E+04 0.51574E-05 -0.72140E-05 1995 0.930E-03
133 F= -.24286355E+04 E0= -.24287245E+04 d E =-.347351E-02
curvature: -0.57 expect dE=-0.297E-01 dE for cont linesearch -0.515E-04
trial: gam= 0.13746 g(F)= 0.524E-01 g(S)= 0.000E+00 ort =-0.627E-02 (trialstep = 0.614E-01)
search vector abs. value= 0.589E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863828695E+04 -0.28196E-02 -0.32700E-02 1734 0.218E-01 0.839E-02
DAV: 2 -0.242863843768E+04 -0.15073E-03 -0.19937E-03 2139 0.442E-02 0.997E-02
DAV: 3 -0.242863834518E+04 0.92500E-04 -0.11145E-03 2346 0.224E-02 0.475E-02
DAV: 4 -0.242863832336E+04 0.21817E-04 -0.12918E-04 1671 0.115E-02 0.162E-02
DAV: 5 -0.242863832060E+04 0.27662E-05 -0.42844E-05 1563 0.757E-03
134 F= -.24286383E+04 E0= -.24287270E+04 d E =-.285843E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002858 1 .order -0.002872 -0.003164 -0.002580
step: 0.2456(harm= 0.3328) dis= 0.00263 next Energy= -2428.644035 (dE=-0.857E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864298968E+04 -0.46663E-02 -0.29286E-01 1704 0.652E-01 0.249E-01
DAV: 2 -0.242864426568E+04 -0.12760E-02 -0.16105E-02 2139 0.129E-01 0.288E-01
DAV: 3 -0.242864357235E+04 0.69334E-03 -0.10743E-02 2382 0.653E-02 0.145E-01
DAV: 4 -0.242864335436E+04 0.21799E-03 -0.11261E-03 2013 0.344E-02 0.499E-02
DAV: 5 -0.242864333931E+04 0.15048E-04 -0.45319E-04 2049 0.219E-02 0.312E-02
DAV: 6 -0.242864332024E+04 0.19071E-04 -0.10935E-04 2058 0.138E-02 0.160E-02
DAV: 7 -0.242864331812E+04 0.21192E-05 -0.38080E-05 1527 0.755E-03
135 F= -.24286433E+04 E0= -.24287310E+04 d E =-.785596E-02
curvature: -0.17 expect dE=-0.150E-02 dE for cont linesearch -0.450E-03
ZBRENT: extrapolating
opt : 0.3233 next Energy= -2428.643802 (dE=-0.834E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864373941E+04 -0.41917E-03 -0.52356E-02 1716 0.276E-01 0.109E-01
DAV: 2 -0.242864399209E+04 -0.25268E-03 -0.32704E-03 2148 0.568E-02 0.128E-01
DAV: 3 -0.242864383413E+04 0.15796E-03 -0.19243E-03 2355 0.293E-02 0.594E-02
DAV: 4 -0.242864380036E+04 0.33768E-04 -0.21500E-04 1905 0.150E-02 0.210E-02
DAV: 5 -0.242864379578E+04 0.45787E-05 -0.79382E-05 1851 0.966E-03
136 F= -.24286438E+04 E0= -.24287310E+04 d E =-.833361E-02
curvature: -0.18 expect dE=-0.170E-02 dE for cont linesearch -0.115E-06
trial: gam= 0.15584 g(F)= 0.926E-02 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.114E+00)
search vector abs. value= 0.108E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864471897E+04 -0.91861E-03 -0.19831E-02 1716 0.172E-01 0.570E-02
DAV: 2 -0.242864479561E+04 -0.76634E-04 -0.99990E-04 2157 0.313E-02 0.670E-02
DAV: 3 -0.242864475045E+04 0.45156E-04 -0.51034E-04 1986 0.154E-02 0.311E-02
DAV: 4 -0.242864474258E+04 0.78651E-05 -0.56862E-05 1419 0.698E-03
137 F= -.24286447E+04 E0= -.24287318E+04 d E =-.946805E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000947 1 .order -0.000961 -0.001057 -0.000865
step: 0.4552(harm= 0.6257) dis= 0.00174 next Energy= -2428.646703 (dE=-0.291E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864610722E+04 -0.13568E-02 -0.17720E-01 1704 0.513E-01 0.173E-01
DAV: 2 -0.242864683193E+04 -0.72471E-03 -0.91612E-03 2157 0.945E-02 0.218E-01
DAV: 3 -0.242864636203E+04 0.46990E-03 -0.55151E-03 2283 0.476E-02 0.911E-02
DAV: 4 -0.242864630461E+04 0.57413E-04 -0.45185E-04 1950 0.207E-02 0.335E-02
DAV: 5 -0.242864629917E+04 0.54438E-05 -0.18215E-04 2067 0.144E-02 0.230E-02
DAV: 6 -0.242864629104E+04 0.81339E-05 -0.61097E-05 1590 0.879E-03
138 F= -.24286463E+04 E0= -.24287334E+04 d E =-.249526E-02
curvature: -0.32 expect dE=-0.163E-02 dE for cont linesearch -0.838E-04
ZBRENT: extrapolating
opt : 0.5515 next Energy= -2428.646372 (dE=-0.258E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864635454E+04 -0.55372E-04 -0.14155E-02 1716 0.145E-01 0.506E-02
DAV: 2 -0.242864640916E+04 -0.54614E-04 -0.74656E-04 2175 0.268E-02 0.558E-02
DAV: 3 -0.242864637801E+04 0.31144E-04 -0.38542E-04 1914 0.136E-02 0.274E-02
DAV: 4 -0.242864637127E+04 0.67394E-05 -0.43971E-05 1347 0.639E-03
139 F= -.24286464E+04 E0= -.24287335E+04 d E =-.257549E-02
curvature: -0.31 expect dE=-0.214E-02 dE for cont linesearch -0.109E-05
trial: gam= 0.72817 g(F)= 0.693E-02 g(S)= 0.000E+00 ort = 0.194E-03 (trialstep = 0.168E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864734760E+04 -0.96959E-03 -0.48379E-02 1716 0.268E-01 0.644E-02
DAV: 2 -0.242864744357E+04 -0.95970E-04 -0.12304E-03 2076 0.385E-02 0.344E-02
DAV: 3 -0.242864743985E+04 0.37160E-05 -0.20490E-04 1806 0.120E-02 0.369E-02
DAV: 4 -0.242864742380E+04 0.16050E-04 -0.91179E-05 1383 0.802E-03 0.150E-02
DAV: 5 -0.242864742298E+04 0.81677E-06 -0.35257E-05 1419 0.635E-03
140 F= -.24286474E+04 E0= -.24287346E+04 d E =-.105171E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001052 1 .order -0.001055 -0.001185 -0.000925
step: 0.6705(harm= 0.7645) dis= 0.00332 next Energy= -2428.649074 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864836832E+04 -0.94452E-03 -0.43660E-01 1704 0.806E-01 0.195E-01
DAV: 2 -0.242864924041E+04 -0.87209E-03 -0.11308E-02 2067 0.117E-01 0.103E-01
DAV: 3 -0.242864920317E+04 0.37238E-04 -0.20312E-03 2310 0.368E-02 0.109E-01
DAV: 4 -0.242864906179E+04 0.14138E-03 -0.78898E-04 2283 0.237E-02 0.446E-02
DAV: 5 -0.242864905274E+04 0.90580E-05 -0.30432E-04 2040 0.180E-02 0.291E-02
DAV: 6 -0.242864904127E+04 0.11462E-04 -0.13974E-04 2049 0.113E-02 0.120E-02
DAV: 7 -0.242864904065E+04 0.62084E-06 -0.18937E-05 1167 0.541E-03
141 F= -.24286490E+04 E0= -.24287360E+04 d E =-.266938E-02
curvature: -0.68 expect dE=-0.318E-02 dE for cont linesearch -0.449E-04
trial: gam= 0.54606 g(F)= 0.468E-02 g(S)= 0.000E+00 ort = 0.923E-03 (trialstep = 0.268E+00)
search vector abs. value= 0.954E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865002688E+04 -0.98560E-03 -0.77944E-02 1716 0.334E-01 0.812E-02
DAV: 2 -0.242865019740E+04 -0.17053E-03 -0.22051E-03 2058 0.507E-02 0.582E-02
DAV: 3 -0.242865018382E+04 0.13587E-04 -0.56208E-04 2247 0.188E-02 0.567E-02
DAV: 4 -0.242865014557E+04 0.38244E-04 -0.20590E-04 1770 0.113E-02 0.195E-02
DAV: 5 -0.242865014315E+04 0.24231E-05 -0.53556E-05 1977 0.970E-03
142 F= -.24286501E+04 E0= -.24287368E+04 d E =-.110250E-02
trial-energy change: -0.001102 1 .order -0.001095 -0.001390 -0.000800
step: 0.6323(harm= 0.6323) dis= 0.00304 next Energy= -2428.650679 (dE=-0.164E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865051345E+04 -0.36788E-03 -0.14377E-01 1704 0.454E-01 0.112E-01
DAV: 2 -0.242865083125E+04 -0.31781E-03 -0.40814E-03 2058 0.695E-02 0.815E-02
DAV: 3 -0.242865080508E+04 0.26173E-04 -0.10705E-03 2391 0.267E-02 0.795E-02
DAV: 4 -0.242865073003E+04 0.75050E-04 -0.41487E-04 2175 0.157E-02 0.274E-02
DAV: 5 -0.242865072746E+04 0.25752E-05 -0.11727E-04 2013 0.134E-02 0.176E-02
DAV: 6 -0.242865072329E+04 0.41630E-05 -0.46874E-05 1527 0.732E-03
143 F= -.24286507E+04 E0= -.24287370E+04 d E =-.168264E-02
curvature: -0.58 expect dE=-0.215E-02 dE for cont linesearch -0.120E-05
trial: gam= 0.91282 g(F)= 0.370E-02 g(S)= 0.000E+00 ort = 0.140E-03 (trialstep = 0.273E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865149041E+04 -0.76295E-03 -0.91375E-02 1704 0.362E-01 0.734E-02
DAV: 2 -0.242865167336E+04 -0.18295E-03 -0.21251E-03 2040 0.510E-02 0.483E-02
DAV: 3 -0.242865165938E+04 0.13984E-04 -0.24630E-04 2238 0.167E-02 0.438E-02
DAV: 4 -0.242865163868E+04 0.20704E-04 -0.13300E-04 1599 0.959E-03 0.232E-02
DAV: 5 -0.242865163804E+04 0.63956E-06 -0.85030E-05 1455 0.757E-03
144 F= -.24286516E+04 E0= -.24287378E+04 d E =-.914742E-03
trial-energy change: -0.000915 1 .order -0.000912 -0.001046 -0.000777
step: 1.0608(harm= 1.0608) dis= 0.00588 next Energy= -2428.652755 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865156976E+04 0.68920E-04 -0.75675E-01 1704 0.104E+00 0.210E-01
DAV: 2 -0.242865305612E+04 -0.14864E-02 -0.17341E-02 2049 0.145E-01 0.140E-01
DAV: 3 -0.242865293377E+04 0.12235E-03 -0.20526E-03 2274 0.482E-02 0.127E-01
DAV: 4 -0.242865276227E+04 0.17150E-03 -0.12026E-03 2247 0.274E-02 0.676E-02
DAV: 5 -0.242865275459E+04 0.76829E-05 -0.72358E-04 2157 0.213E-02 0.538E-02
DAV: 6 -0.242865272173E+04 0.32857E-04 -0.27170E-04 2067 0.151E-02 0.140E-02
DAV: 7 -0.242865272376E+04 -0.20272E-05 -0.39472E-05 1590 0.714E-03
145 F= -.24286527E+04 E0= -.24287391E+04 d E =-.200047E-02
curvature: -1.65 expect dE=-0.982E-02 dE for cont linesearch -0.112E-05
trial: gam= 1.52584 g(F)= 0.596E-02 g(S)= 0.000E+00 ort =-0.899E-04 (trialstep = 0.154E+00)
search vector abs. value= 0.334E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865338287E+04 -0.66114E-03 -0.79559E-02 1704 0.335E-01 0.676E-02
DAV: 2 -0.242865353957E+04 -0.15670E-03 -0.18816E-03 2013 0.463E-02 0.374E-02
DAV: 3 -0.242865352698E+04 0.12595E-04 -0.13993E-04 1833 0.111E-02 0.287E-02
DAV: 4 -0.242865351826E+04 0.87182E-05 -0.71938E-05 1365 0.739E-03
146 F= -.24286535E+04 E0= -.24287399E+04 d E =-.794499E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000794 1 .order -0.000808 -0.000893 -0.000723
step: 0.6141(harm= 0.8064) dis= 0.00500 next Energy= -2428.655070 (dE=-0.235E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865353905E+04 -0.12072E-04 -0.71099E-01 1704 0.100E+00 0.200E-01
DAV: 2 -0.242865488102E+04 -0.13420E-02 -0.16565E-02 2031 0.136E-01 0.120E-01
DAV: 3 -0.242865480704E+04 0.73980E-04 -0.24175E-03 2283 0.355E-02 0.113E-01
DAV: 4 -0.242865467630E+04 0.13074E-03 -0.11253E-03 2292 0.240E-02 0.620E-02
DAV: 5 -0.242865467685E+04 -0.54759E-06 -0.41581E-04 2058 0.225E-02 0.489E-02
DAV: 6 -0.242865464176E+04 0.35086E-04 -0.19113E-04 2085 0.158E-02 0.146E-02
DAV: 7 -0.242865464222E+04 -0.46077E-06 -0.37066E-05 1599 0.675E-03
147 F= -.24286546E+04 E0= -.24287408E+04 d E =-.191846E-02
curvature: -2.11 expect dE=-0.916E-02 dE for cont linesearch -0.109E-04
trial: gam= 0.58322 g(F)= 0.433E-02 g(S)= 0.000E+00 ort = 0.415E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865543763E+04 -0.79587E-03 -0.90215E-02 1704 0.359E-01 0.818E-02
DAV: 2 -0.242865562593E+04 -0.18830E-03 -0.24121E-03 2058 0.519E-02 0.517E-02
DAV: 3 -0.242865561607E+04 0.98576E-05 -0.53549E-04 2274 0.159E-02 0.499E-02
DAV: 4 -0.242865559066E+04 0.25411E-04 -0.20455E-04 1680 0.102E-02 0.237E-02
DAV: 5 -0.242865559182E+04 -0.11592E-05 -0.71530E-05 1626 0.866E-03
148 F= -.24286556E+04 E0= -.24287414E+04 d E =-.949598E-03
trial-energy change: -0.000950 1 .order -0.000948 -0.001124 -0.000772
step: 0.7843(harm= 0.7843) dis= 0.00470 next Energy= -2428.656437 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865570590E+04 -0.11524E-03 -0.43167E-01 1704 0.786E-01 0.179E-01
DAV: 2 -0.242865658123E+04 -0.87533E-03 -0.11338E-02 2058 0.113E-01 0.115E-01
DAV: 3 -0.242865653558E+04 0.45649E-04 -0.27334E-03 2319 0.354E-02 0.111E-01
DAV: 4 -0.242865640334E+04 0.13224E-03 -0.95614E-04 2301 0.223E-02 0.504E-02
DAV: 5 -0.242865640807E+04 -0.47251E-05 -0.32838E-04 2040 0.192E-02 0.428E-02
DAV: 6 -0.242865638133E+04 0.26737E-04 -0.14818E-04 2112 0.133E-02 0.121E-02
DAV: 7 -0.242865638119E+04 0.14663E-06 -0.24722E-05 1500 0.617E-03
149 F= -.24286564E+04 E0= -.24287416E+04 d E =-.173896E-02
curvature: -1.39 expect dE=-0.658E-02 dE for cont linesearch -0.225E-05
trial: gam= 1.23645 g(F)= 0.475E-02 g(S)= 0.000E+00 ort =-0.162E-03 (trialstep = 0.197E+00)
search vector abs. value= 0.291E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865702964E+04 -0.64831E-03 -0.88625E-02 1704 0.355E-01 0.725E-02
DAV: 2 -0.242865721182E+04 -0.18218E-03 -0.23248E-03 2031 0.496E-02 0.574E-02
DAV: 3 -0.242865719096E+04 0.20866E-04 -0.54800E-04 2157 0.155E-02 0.452E-02
DAV: 4 -0.242865717294E+04 0.18018E-04 -0.15837E-04 1563 0.920E-03 0.239E-02
DAV: 5 -0.242865717372E+04 -0.77952E-06 -0.59489E-05 1527 0.806E-03
150 F= -.24286572E+04 E0= -.24287422E+04 d E =-.792531E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000793 1 .order -0.000794 -0.000894 -0.000694
step: 0.7864(harm= 0.8786) dis= 0.00732 next Energy= -2428.658378 (dE=-0.200E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865707038E+04 0.10256E-03 -0.79414E-01 1704 0.106E+00 0.216E-01
DAV: 2 -0.242865864677E+04 -0.15764E-02 -0.20315E-02 2031 0.147E-01 0.169E-01
DAV: 3 -0.242865847175E+04 0.17502E-03 -0.49388E-03 2319 0.462E-02 0.133E-01
DAV: 4 -0.242865830829E+04 0.16346E-03 -0.13237E-03 2247 0.270E-02 0.695E-02
DAV: 5 -0.242865831588E+04 -0.75834E-05 -0.52978E-04 2121 0.233E-02 0.572E-02
DAV: 6 -0.242865827499E+04 0.40892E-04 -0.22610E-04 2076 0.168E-02 0.143E-02
DAV: 7 -0.242865827676E+04 -0.17716E-05 -0.40894E-05 1689 0.748E-03
151 F= -.24286583E+04 E0= -.24287433E+04 d E =-.189557E-02
curvature: -2.76 expect dE=-0.140E-01 dE for cont linesearch -0.731E-05
trial: gam= 0.83017 g(F)= 0.506E-02 g(S)= 0.000E+00 ort = 0.278E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.256E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865922456E+04 -0.94958E-03 -0.20534E-01 1704 0.538E-01 0.115E-01
DAV: 2 -0.242865964126E+04 -0.41670E-03 -0.50907E-03 2013 0.766E-02 0.694E-02
DAV: 3 -0.242865960480E+04 0.36463E-04 -0.44187E-04 2130 0.213E-02 0.524E-02
DAV: 4 -0.242865957272E+04 0.32080E-04 -0.20194E-04 2058 0.128E-02 0.303E-02
DAV: 5 -0.242865956909E+04 0.36355E-05 -0.13053E-04 2004 0.125E-02 0.222E-02
DAV: 6 -0.242865956437E+04 0.47142E-05 -0.61784E-05 1374 0.702E-03
152 F= -.24286596E+04 E0= -.24287448E+04 d E =-.128761E-02
trial-energy change: -0.001288 1 .order -0.001285 -0.001663 -0.000907
step: 0.6921(harm= 0.6921) dis= 0.00619 next Energy= -2428.660106 (dE=-0.183E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865963616E+04 -0.67074E-04 -0.29562E-01 1704 0.646E-01 0.139E-01
DAV: 2 -0.242866023109E+04 -0.59493E-03 -0.73124E-03 2013 0.922E-02 0.829E-02
DAV: 3 -0.242866017901E+04 0.52080E-04 -0.61147E-04 2130 0.258E-02 0.627E-02
DAV: 4 -0.242866013174E+04 0.47266E-04 -0.26993E-04 2094 0.155E-02 0.359E-02
DAV: 5 -0.242866012101E+04 0.10732E-04 -0.15960E-04 2004 0.153E-02 0.199E-02
DAV: 6 -0.242866011814E+04 0.28712E-05 -0.69997E-05 1482 0.812E-03
153 F= -.24286601E+04 E0= -.24287456E+04 d E =-.184138E-02
curvature: -1.67 expect dE=-0.782E-02 dE for cont linesearch -0.236E-08
trial: gam= 1.01805 g(F)= 0.467E-02 g(S)= 0.000E+00 ort = 0.601E-05 (trialstep = 0.320E+00)
search vector abs. value= 0.312E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866090324E+04 -0.78223E-03 -0.25273E-01 1704 0.599E-01 0.130E-01
DAV: 2 -0.242866142707E+04 -0.52383E-03 -0.60535E-03 2004 0.846E-02 0.837E-02
DAV: 3 -0.242866139565E+04 0.31419E-04 -0.76657E-04 2238 0.283E-02 0.775E-02
DAV: 4 -0.242866133285E+04 0.62807E-04 -0.43809E-04 2094 0.166E-02 0.403E-02
DAV: 5 -0.242866133635E+04 -0.35002E-05 -0.28032E-04 2076 0.135E-02 0.347E-02
DAV: 6 -0.242866132358E+04 0.12769E-04 -0.10895E-04 1743 0.870E-03 0.924E-03
DAV: 7 -0.242866132412E+04 -0.53539E-06 -0.15381E-05 1104 0.403E-03
154 F= -.24286613E+04 E0= -.24287467E+04 d E =-.120597E-02
trial-energy change: -0.001206 1 .order -0.001203 -0.001496 -0.000910
step: 0.8160(harm= 0.8160) dis= 0.00783 next Energy= -2428.662027 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866102714E+04 0.29644E-03 -0.60843E-01 1704 0.929E-01 0.202E-01
DAV: 2 -0.242866230105E+04 -0.12739E-02 -0.14607E-02 2004 0.131E-01 0.134E-01
DAV: 3 -0.242866220727E+04 0.93781E-04 -0.19679E-03 2229 0.448E-02 0.123E-01
DAV: 4 -0.242866204900E+04 0.15827E-03 -0.11263E-03 2220 0.260E-02 0.627E-02
DAV: 5 -0.242866205518E+04 -0.61762E-05 -0.67378E-04 2121 0.212E-02 0.544E-02
DAV: 6 -0.242866202167E+04 0.33505E-04 -0.25991E-04 2103 0.138E-02 0.146E-02
DAV: 7 -0.242866202278E+04 -0.11058E-05 -0.37646E-05 1536 0.653E-03
155 F= -.24286620E+04 E0= -.24287474E+04 d E =-.190464E-02
curvature: -2.72 expect dE=-0.135E-01 dE for cont linesearch -0.312E-06
trial: gam= 1.03279 g(F)= 0.497E-02 g(S)= 0.000E+00 ort =-0.598E-04 (trialstep = 0.343E+00)
search vector abs. value= 0.381E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866280665E+04 -0.78498E-03 -0.33884E-01 1704 0.692E-01 0.139E-01
DAV: 2 -0.242866346726E+04 -0.66060E-03 -0.76868E-03 1968 0.945E-02 0.803E-02
DAV: 3 -0.242866344651E+04 0.20743E-04 -0.57168E-04 2256 0.235E-02 0.767E-02
DAV: 4 -0.242866339751E+04 0.49004E-04 -0.52882E-04 2166 0.170E-02 0.477E-02
DAV: 5 -0.242866338980E+04 0.77109E-05 -0.26484E-04 1977 0.154E-02 0.246E-02
DAV: 6 -0.242866338330E+04 0.64938E-05 -0.78891E-05 1635 0.846E-03
156 F= -.24286634E+04 E0= -.24287488E+04 d E =-.136052E-02
trial-energy change: -0.001361 1 .order -0.001349 -0.001684 -0.001015
step: 0.8624(harm= 0.8624) dis= 0.00831 next Energy= -2428.664141 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866288405E+04 0.50575E-03 -0.77791E-01 1704 0.105E+00 0.212E-01
DAV: 2 -0.242866440120E+04 -0.15172E-02 -0.17697E-02 1968 0.143E-01 0.122E-01
DAV: 3 -0.242866435758E+04 0.43619E-04 -0.14132E-03 2247 0.362E-02 0.118E-01
DAV: 4 -0.242866424259E+04 0.11499E-03 -0.12928E-03 2292 0.257E-02 0.722E-02
DAV: 5 -0.242866422507E+04 0.17526E-04 -0.59796E-04 2031 0.235E-02 0.363E-02
DAV: 6 -0.242866421027E+04 0.14800E-04 -0.18692E-04 2067 0.130E-02 0.147E-02
DAV: 7 -0.242866420888E+04 0.13840E-05 -0.26784E-05 1302 0.597E-03
157 F= -.24286642E+04 E0= -.24287496E+04 d E =-.218610E-02
curvature: -3.34 expect dE=-0.197E-01 dE for cont linesearch -0.195E-05
trial: gam= 1.12021 g(F)= 0.589E-02 g(S)= 0.000E+00 ort = 0.149E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.540E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866500353E+04 -0.79327E-03 -0.42909E-01 1704 0.781E-01 0.161E-01
DAV: 2 -0.242866585916E+04 -0.85562E-03 -0.10184E-02 1959 0.107E-01 0.973E-02
DAV: 3 -0.242866583349E+04 0.25667E-04 -0.14590E-03 2346 0.289E-02 0.942E-02
DAV: 4 -0.242866574460E+04 0.88893E-04 -0.76540E-04 2337 0.196E-02 0.499E-02
DAV: 5 -0.242866575077E+04 -0.61730E-05 -0.33008E-04 2013 0.177E-02 0.374E-02
DAV: 6 -0.242866573176E+04 0.19005E-04 -0.13634E-04 1968 0.111E-02 0.108E-02
DAV: 7 -0.242866573205E+04 -0.28682E-06 -0.17210E-05 1167 0.460E-03
158 F= -.24286657E+04 E0= -.24287512E+04 d E =-.152316E-02
trial-energy change: -0.001523 1 .order -0.001508 -0.001908 -0.001108
step: 0.7510(harm= 0.7510) dis= 0.00821 next Energy= -2428.666483 (dE=-0.227E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866514315E+04 0.58862E-03 -0.82212E-01 1704 0.108E+00 0.222E-01
DAV: 2 -0.242866677058E+04 -0.16274E-02 -0.19324E-02 1968 0.148E-01 0.133E-01
DAV: 3 -0.242866672166E+04 0.48927E-04 -0.26295E-03 2346 0.392E-02 0.128E-01
DAV: 4 -0.242866655500E+04 0.16665E-03 -0.13868E-03 2364 0.269E-02 0.679E-02
DAV: 5 -0.242866656040E+04 -0.53953E-05 -0.58227E-04 2031 0.246E-02 0.476E-02
DAV: 6 -0.242866652966E+04 0.30739E-04 -0.23517E-04 2076 0.147E-02 0.151E-02
DAV: 7 -0.242866652952E+04 0.13657E-06 -0.29835E-05 1527 0.611E-03
159 F= -.24286665E+04 E0= -.24287520E+04 d E =-.232064E-02
curvature: -3.35 expect dE=-0.193E-01 dE for cont linesearch -0.566E-06
trial: gam= 1.02768 g(F)= 0.575E-02 g(S)= 0.000E+00 ort = 0.955E-04 (trialstep = 0.345E+00)
search vector abs. value= 0.630E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866713097E+04 -0.60131E-03 -0.57990E-01 1704 0.902E-01 0.186E-01
DAV: 2 -0.242866831610E+04 -0.11851E-02 -0.14526E-02 1959 0.125E-01 0.133E-01
DAV: 3 -0.242866820632E+04 0.10978E-03 -0.27179E-03 2328 0.386E-02 0.106E-01
DAV: 4 -0.242866809488E+04 0.11144E-03 -0.91308E-04 2256 0.223E-02 0.589E-02
DAV: 5 -0.242866810381E+04 -0.89255E-05 -0.48535E-04 2139 0.196E-02 0.510E-02
DAV: 6 -0.242866807207E+04 0.31737E-04 -0.17909E-04 2040 0.141E-02 0.135E-02
DAV: 7 -0.242866807299E+04 -0.92041E-06 -0.34213E-05 1509 0.620E-03
160 F= -.24286681E+04 E0= -.24287535E+04 d E =-.154347E-02
trial-energy change: -0.001543 1 .order -0.001537 -0.002016 -0.001058
step: 0.7254(harm= 0.7254) dis= 0.00831 next Energy= -2428.668650 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866751672E+04 0.55535E-03 -0.70553E-01 1704 0.995E-01 0.205E-01
DAV: 2 -0.242866894931E+04 -0.14326E-02 -0.17567E-02 1959 0.138E-01 0.146E-01
DAV: 3 -0.242866882180E+04 0.12751E-03 -0.32323E-03 2328 0.427E-02 0.118E-01
DAV: 4 -0.242866868082E+04 0.14099E-03 -0.10912E-03 2274 0.247E-02 0.642E-02
DAV: 5 -0.242866869034E+04 -0.95187E-05 -0.57447E-04 2139 0.218E-02 0.556E-02
DAV: 6 -0.242866865090E+04 0.39435E-04 -0.21403E-04 2085 0.158E-02 0.153E-02
DAV: 7 -0.242866865143E+04 -0.52415E-06 -0.42317E-05 1644 0.704E-03
161 F= -.24286687E+04 E0= -.24287539E+04 d E =-.212190E-02
curvature: -3.91 expect dE=-0.212E-01 dE for cont linesearch -0.231E-07
trial: gam= 0.93656 g(F)= 0.541E-02 g(S)= 0.000E+00 ort =-0.193E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.606E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866880780E+04 -0.15690E-03 -0.85486E-01 1704 0.110E+00 0.217E-01
DAV: 2 -0.242867051701E+04 -0.17092E-02 -0.19527E-02 1959 0.150E-01 0.132E-01
DAV: 3 -0.242867041891E+04 0.98099E-04 -0.12638E-03 2148 0.400E-02 0.108E-01
DAV: 4 -0.242867029045E+04 0.12847E-03 -0.64954E-04 2112 0.259E-02 0.651E-02
DAV: 5 -0.242867031686E+04 -0.26407E-04 -0.83291E-04 2139 0.251E-02 0.740E-02
DAV: 6 -0.242867025597E+04 0.60883E-04 -0.49608E-04 2166 0.159E-02 0.161E-02
DAV: 7 -0.242867026109E+04 -0.51136E-05 -0.38738E-05 1599 0.694E-03
162 F= -.24286703E+04 E0= -.24287554E+04 d E =-.160966E-02
trial-energy change: -0.001610 1 .order -0.001602 -0.002270 -0.000934
step: 0.7155(harm= 0.7155) dis= 0.00778 next Energy= -2428.670580 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866987358E+04 0.38239E-03 -0.41866E-01 1704 0.768E-01 0.153E-01
DAV: 2 -0.242867072185E+04 -0.84827E-03 -0.96215E-03 1959 0.105E-01 0.933E-02
DAV: 3 -0.242867067451E+04 0.47340E-04 -0.63069E-04 2148 0.285E-02 0.768E-02
DAV: 4 -0.242867060868E+04 0.65834E-04 -0.33452E-04 2103 0.185E-02 0.461E-02
DAV: 5 -0.242867062333E+04 -0.14651E-04 -0.42763E-04 2139 0.177E-02 0.529E-02
DAV: 6 -0.242867059149E+04 0.31838E-04 -0.24146E-04 1905 0.114E-02 0.110E-02
DAV: 7 -0.242867059417E+04 -0.26817E-05 -0.19970E-05 1356 0.517E-03
163 F= -.24286706E+04 E0= -.24287557E+04 d E =-.194275E-02
curvature: -4.02 expect dE=-0.198E-01 dE for cont linesearch -0.288E-07
trial: gam= 0.88326 g(F)= 0.491E-02 g(S)= 0.000E+00 ort = 0.208E-04 (trialstep = 0.480E+00)
search vector abs. value= 0.523E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867068267E+04 -0.91179E-04 -0.92811E-01 1704 0.115E+00 0.223E-01
DAV: 2 -0.242867249309E+04 -0.18104E-02 -0.20691E-02 1968 0.157E-01 0.138E-01
DAV: 3 -0.242867240892E+04 0.84164E-04 -0.14439E-03 2184 0.425E-02 0.122E-01
DAV: 4 -0.242867225738E+04 0.15154E-03 -0.10504E-03 2229 0.284E-02 0.732E-02
DAV: 5 -0.242867227539E+04 -0.18006E-04 -0.93904E-04 2130 0.265E-02 0.701E-02
DAV: 6 -0.242867221731E+04 0.58077E-04 -0.43805E-04 2121 0.165E-02 0.169E-02
DAV: 7 -0.242867221940E+04 -0.20889E-05 -0.41415E-05 1581 0.749E-03
164 F= -.24286722E+04 E0= -.24287575E+04 d E =-.162523E-02
trial-energy change: -0.001625 1 .order -0.001616 -0.002366 -0.000867
step: 0.7574(harm= 0.7574) dis= 0.00747 next Energy= -2428.672461 (dE=-0.187E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867194045E+04 0.27687E-03 -0.31050E-01 1704 0.665E-01 0.131E-01
DAV: 2 -0.242867255683E+04 -0.61639E-03 -0.70070E-03 1968 0.911E-02 0.803E-02
DAV: 3 -0.242867252980E+04 0.27028E-04 -0.51942E-04 2211 0.250E-02 0.720E-02
DAV: 4 -0.242867247616E+04 0.53645E-04 -0.36130E-04 2112 0.168E-02 0.424E-02
DAV: 5 -0.242867248283E+04 -0.66710E-05 -0.31807E-04 2085 0.157E-02 0.410E-02
DAV: 6 -0.242867246224E+04 0.20587E-04 -0.14387E-04 1698 0.988E-03 0.982E-03
DAV: 7 -0.242867246281E+04 -0.56339E-06 -0.14680E-05 1221 0.466E-03
165 F= -.24286725E+04 E0= -.24287579E+04 d E =-.186863E-02
curvature: -4.01 expect dE=-0.178E-01 dE for cont linesearch -0.292E-07
trial: gam= 0.91915 g(F)= 0.444E-02 g(S)= 0.000E+00 ort =-0.195E-04 (trialstep = 0.535E+00)
search vector abs. value= 0.486E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867202438E+04 0.43787E-03 -0.11216E+00 1704 0.126E+00 0.248E-01
DAV: 2 -0.242867423119E+04 -0.22068E-02 -0.25904E-02 1959 0.171E-01 0.151E-01
DAV: 3 -0.242867411093E+04 0.12025E-03 -0.26416E-03 2265 0.407E-02 0.128E-01
DAV: 4 -0.242867395620E+04 0.15473E-03 -0.14451E-03 2337 0.286E-02 0.803E-02
DAV: 5 -0.242867397126E+04 -0.15063E-04 -0.89721E-04 2112 0.283E-02 0.675E-02
DAV: 6 -0.242867390790E+04 0.63363E-04 -0.35070E-04 2112 0.188E-02 0.175E-02
DAV: 7 -0.242867391043E+04 -0.25288E-05 -0.51323E-05 1743 0.757E-03
166 F= -.24286739E+04 E0= -.24287593E+04 d E =-.144762E-02
trial-energy change: -0.001448 1 .order -0.001438 -0.002369 -0.000506
step: 0.6808(harm= 0.6808) dis= 0.00699 next Energy= -2428.673969 (dE=-0.151E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867382990E+04 0.78001E-04 -0.83057E-02 1704 0.344E-01 0.700E-02
DAV: 2 -0.242867400077E+04 -0.17087E-03 -0.19730E-03 1959 0.474E-02 0.413E-02
DAV: 3 -0.242867399178E+04 0.89861E-05 -0.17495E-04 1878 0.113E-02 0.342E-02
DAV: 4 -0.242867398038E+04 0.11402E-04 -0.10477E-04 1446 0.814E-03 0.217E-02
DAV: 5 -0.242867398152E+04 -0.11429E-05 -0.70047E-05 1608 0.821E-03
167 F= -.24286740E+04 E0= -.24287593E+04 d E =-.151872E-02
curvature: -3.74 expect dE=-0.138E-01 dE for cont linesearch -0.989E-08
trial: gam= 0.80784 g(F)= 0.369E-02 g(S)= 0.000E+00 ort =-0.113E-04 (trialstep = 0.564E+00)
search vector abs. value= 0.354E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867370754E+04 0.27284E-03 -0.95801E-01 1704 0.117E+00 0.228E-01
DAV: 2 -0.242867553991E+04 -0.18324E-02 -0.21571E-02 1959 0.158E-01 0.136E-01
DAV: 3 -0.242867549299E+04 0.46922E-04 -0.25271E-03 2319 0.384E-02 0.131E-01
DAV: 4 -0.242867532501E+04 0.16797E-03 -0.14702E-03 2337 0.275E-02 0.727E-02
DAV: 5 -0.242867529723E+04 0.27784E-04 -0.45088E-04 1986 0.250E-02 0.257E-02
DAV: 6 -0.242867529558E+04 0.16491E-05 -0.11222E-04 2049 0.118E-02 0.165E-02
DAV: 7 -0.242867529251E+04 0.30653E-05 -0.17792E-05 1212 0.551E-03
168 F= -.24286753E+04 E0= -.24287601E+04 d E =-.131099E-02
trial-energy change: -0.001311 1 .order -0.001292 -0.002076 -0.000509
step: 0.7478(harm= 0.7478) dis= 0.00654 next Energy= -2428.675356 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867520703E+04 0.88546E-04 -0.10143E-01 1704 0.380E-01 0.757E-02
DAV: 2 -0.242867540959E+04 -0.20256E-03 -0.23580E-03 1968 0.521E-02 0.451E-02
DAV: 3 -0.242867540456E+04 0.50344E-05 -0.28001E-04 2013 0.126E-02 0.442E-02
DAV: 4 -0.242867538598E+04 0.18571E-04 -0.17635E-04 1671 0.916E-03 0.241E-02
DAV: 5 -0.242867538412E+04 0.18608E-05 -0.51083E-05 1842 0.873E-03
169 F= -.24286754E+04 E0= -.24287599E+04 d E =-.140260E-02
curvature: -3.60 expect dE=-0.134E-01 dE for cont linesearch -0.201E-06
trial: gam= 0.98305 g(F)= 0.371E-02 g(S)= 0.000E+00 ort =-0.445E-04 (trialstep = 0.562E+00)
search vector abs. value= 0.378E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867504134E+04 0.34464E-03 -0.94310E-01 1704 0.117E+00 0.233E-01
DAV: 2 -0.242867689985E+04 -0.18585E-02 -0.21674E-02 1977 0.160E-01 0.144E-01
DAV: 3 -0.242867686289E+04 0.36962E-04 -0.26566E-03 2355 0.438E-02 0.147E-01
DAV: 4 -0.242867664936E+04 0.21353E-03 -0.17907E-03 2337 0.298E-02 0.730E-02
DAV: 5 -0.242867666578E+04 -0.16416E-04 -0.66337E-04 2058 0.267E-02 0.534E-02
DAV: 6 -0.242867662746E+04 0.38313E-04 -0.24604E-04 2085 0.152E-02 0.163E-02
DAV: 7 -0.242867662623E+04 0.12301E-05 -0.28330E-05 1554 0.676E-03
170 F= -.24286766E+04 E0= -.24287612E+04 d E =-.124211E-02
trial-energy change: -0.001242 1 .order -0.001206 -0.002064 -0.000348
step: 0.6765(harm= 0.6765) dis= 0.00519 next Energy= -2428.676626 (dE=-0.124E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867658842E+04 0.39045E-04 -0.39017E-02 1710 0.238E-01 0.493E-02
DAV: 2 -0.242867667025E+04 -0.81829E-04 -0.92687E-04 1977 0.330E-02 0.288E-02
DAV: 3 -0.242867666907E+04 0.11787E-05 -0.10044E-04 1590 0.893E-03 0.292E-02
DAV: 4 -0.242867666048E+04 0.85910E-05 -0.67896E-05 1230 0.637E-03
171 F= -.24286767E+04 E0= -.24287613E+04 d E =-.127635E-02
curvature: -3.48 expect dE=-0.111E-01 dE for cont linesearch -0.208E-05
trial: gam= 0.86399 g(F)= 0.319E-02 g(S)= 0.000E+00 ort = 0.150E-03 (trialstep = 0.585E+00)
search vector abs. value= 0.317E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867645881E+04 0.21026E-03 -0.85442E-01 1704 0.111E+00 0.210E-01
DAV: 2 -0.242867803151E+04 -0.15727E-02 -0.18432E-02 1968 0.149E-01 0.119E-01
DAV: 3 -0.242867791622E+04 0.11529E-03 -0.59756E-04 2094 0.281E-02 0.825E-02
DAV: 4 -0.242867789195E+04 0.24273E-04 -0.57378E-04 2265 0.244E-02 0.680E-02
DAV: 5 -0.242867784205E+04 0.49902E-04 -0.39818E-04 2067 0.210E-02 0.241E-02
DAV: 6 -0.242867784096E+04 0.10878E-05 -0.12124E-04 1941 0.103E-02 0.180E-02
DAV: 7 -0.242867783796E+04 0.30027E-05 -0.24659E-05 1086 0.569E-03
172 F= -.24286778E+04 E0= -.24287627E+04 d E =-.117748E-02
trial-energy change: -0.001177 1 .order -0.001209 -0.001940 -0.000479
step: 0.7769(harm= 0.7769) dis= 0.00510 next Energy= -2428.677948 (dE=-0.129E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867776241E+04 0.78551E-04 -0.92237E-02 1704 0.366E-01 0.710E-02
DAV: 2 -0.242867794222E+04 -0.17981E-03 -0.20658E-03 1977 0.497E-02 0.406E-02
DAV: 3 -0.242867793146E+04 0.10758E-04 -0.79224E-05 1833 0.108E-02 0.304E-02
DAV: 4 -0.242867792315E+04 0.83176E-05 -0.48855E-05 1428 0.852E-03
173 F= -.24286779E+04 E0= -.24287628E+04 d E =-.126267E-02
curvature: -3.71 expect dE=-0.126E-01 dE for cont linesearch -0.670E-05
trial: gam= 0.99970 g(F)= 0.339E-02 g(S)= 0.000E+00 ort = 0.239E-03 (trialstep = 0.556E+00)
search vector abs. value= 0.355E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867765355E+04 0.27792E-03 -0.86241E-01 1704 0.112E+00 0.227E-01
DAV: 2 -0.242867932844E+04 -0.16749E-02 -0.20137E-02 1968 0.153E-01 0.145E-01
DAV: 3 -0.242867930017E+04 0.28272E-04 -0.35712E-03 2355 0.426E-02 0.142E-01
DAV: 4 -0.242867907834E+04 0.22182E-03 -0.14611E-03 2337 0.294E-02 0.660E-02
DAV: 5 -0.242867906562E+04 0.12726E-04 -0.41564E-04 2031 0.249E-02 0.236E-02
DAV: 6 -0.242867906319E+04 0.24268E-05 -0.12592E-04 2004 0.114E-02 0.156E-02
DAV: 7 -0.242867906077E+04 0.24211E-05 -0.16614E-05 1113 0.566E-03
174 F= -.24286791E+04 E0= -.24287636E+04 d E =-.113762E-02
trial-energy change: -0.001138 1 .order -0.001180 -0.002019 -0.000341
step: 0.6956(harm= 0.6690) dis= 0.00438 next Energy= -2428.679103 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867900167E+04 0.61519E-04 -0.54962E-02 1704 0.283E-01 0.593E-02
DAV: 2 -0.242867911817E+04 -0.11650E-03 -0.13704E-03 1977 0.398E-02 0.412E-02
DAV: 3 -0.242867911376E+04 0.44130E-05 -0.26959E-04 1914 0.122E-02 0.382E-02
DAV: 4 -0.242867909732E+04 0.16441E-04 -0.10259E-04 1428 0.815E-03 0.167E-02
DAV: 5 -0.242867909765E+04 -0.33632E-06 -0.33021E-05 1545 0.717E-03
175 F= -.24286791E+04 E0= -.24287635E+04 d E =-.117451E-02
curvature: -3.09 expect dE=-0.105E-01 dE for cont linesearch -0.141E-05
trial: gam= 1.05956 g(F)= 0.341E-02 g(S)= 0.000E+00 ort =-0.127E-03 (trialstep = 0.482E+00)
search vector abs. value= 0.430E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867903865E+04 0.58665E-04 -0.74216E-01 1704 0.104E+00 0.199E-01
DAV: 2 -0.242868043823E+04 -0.13996E-02 -0.16038E-02 1950 0.140E-01 0.120E-01
DAV: 3 -0.242868038208E+04 0.56154E-04 -0.11694E-03 2220 0.369E-02 0.108E-01
DAV: 4 -0.242868026610E+04 0.11598E-03 -0.87731E-04 2211 0.254E-02 0.640E-02
DAV: 5 -0.242868027609E+04 -0.99927E-05 -0.67362E-04 2103 0.233E-02 0.560E-02
DAV: 6 -0.242868023936E+04 0.36738E-04 -0.27512E-04 2103 0.138E-02 0.150E-02
DAV: 7 -0.242868024010E+04 -0.74069E-06 -0.27510E-05 1437 0.603E-03
176 F= -.24286802E+04 E0= -.24287646E+04 d E =-.114244E-02
trial-energy change: -0.001142 1 .order -0.001123 -0.001581 -0.000665
step: 0.8323(harm= 0.8323) dis= 0.00572 next Energy= -2428.680462 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867985129E+04 0.38806E-03 -0.39253E-01 1704 0.759E-01 0.146E-01
DAV: 2 -0.242868060653E+04 -0.75524E-03 -0.85820E-03 1950 0.102E-01 0.874E-02
DAV: 3 -0.242868057422E+04 0.32307E-04 -0.57323E-04 2184 0.266E-02 0.772E-02
DAV: 4 -0.242868051516E+04 0.59057E-04 -0.42653E-04 2130 0.186E-02 0.464E-02
DAV: 5 -0.242868052112E+04 -0.59571E-05 -0.37072E-04 2085 0.171E-02 0.423E-02
DAV: 6 -0.242868050043E+04 0.20696E-04 -0.15445E-04 1797 0.101E-02 0.109E-02
DAV: 7 -0.242868050093E+04 -0.50920E-06 -0.15130E-05 1131 0.463E-03
177 F= -.24286805E+04 E0= -.24287649E+04 d E =-.140328E-02
curvature: -5.46 expect dE=-0.237E-01 dE for cont linesearch -0.460E-06
trial: gam= 1.14163 g(F)= 0.435E-02 g(S)= 0.000E+00 ort = 0.602E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.605E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868056871E+04 -0.68284E-04 -0.71867E-01 1704 0.103E+00 0.194E-01
DAV: 2 -0.242868202129E+04 -0.14526E-02 -0.16896E-02 1977 0.141E-01 0.146E-01
DAV: 3 -0.242868192498E+04 0.96311E-04 -0.28038E-03 2337 0.426E-02 0.131E-01
DAV: 4 -0.242868175151E+04 0.17347E-03 -0.12618E-03 2274 0.260E-02 0.603E-02
DAV: 5 -0.242868177219E+04 -0.20677E-04 -0.53635E-04 2085 0.241E-02 0.495E-02
DAV: 6 -0.242868173737E+04 0.34818E-04 -0.20197E-04 2076 0.136E-02 0.148E-02
DAV: 7 -0.242868173738E+04 -0.48312E-08 -0.23903E-05 1383 0.553E-03
178 F= -.24286817E+04 E0= -.24287662E+04 d E =-.123644E-02
trial-energy change: -0.001236 1 .order -0.001223 -0.001731 -0.000715
step: 0.6683(harm= 0.6683) dis= 0.00554 next Energy= -2428.681976 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868140967E+04 0.32771E-03 -0.35651E-01 1704 0.723E-01 0.138E-01
DAV: 2 -0.242868213835E+04 -0.72869E-03 -0.84072E-03 1977 0.100E-01 0.103E-01
DAV: 3 -0.242868209334E+04 0.45010E-04 -0.14186E-03 2337 0.302E-02 0.932E-02
DAV: 4 -0.242868200417E+04 0.89173E-04 -0.63430E-04 2229 0.187E-02 0.429E-02
DAV: 5 -0.242868201550E+04 -0.11333E-04 -0.27567E-04 2058 0.173E-02 0.368E-02
DAV: 6 -0.242868199616E+04 0.19339E-04 -0.10883E-04 1905 0.100E-02 0.105E-02
DAV: 7 -0.242868199620E+04 -0.37602E-07 -0.13208E-05 1095 0.421E-03
179 F= -.24286820E+04 E0= -.24287666E+04 d E =-.149526E-02
curvature: -4.58 expect dE=-0.181E-01 dE for cont linesearch -0.532E-08
trial: gam= 0.95573 g(F)= 0.394E-02 g(S)= 0.000E+00 ort = 0.838E-05 (trialstep = 0.447E+00)
search vector abs. value= 0.593E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868181268E+04 0.18348E-03 -0.89843E-01 1704 0.115E+00 0.209E-01
DAV: 2 -0.242868350407E+04 -0.16914E-02 -0.19573E-02 1950 0.153E-01 0.129E-01
DAV: 3 -0.242868345036E+04 0.53711E-04 -0.17920E-03 2274 0.349E-02 0.119E-01
DAV: 4 -0.242868333308E+04 0.11728E-03 -0.13440E-03 2337 0.264E-02 0.756E-02
DAV: 5 -0.242868330008E+04 0.33007E-04 -0.50388E-04 2004 0.239E-02 0.248E-02
DAV: 6 -0.242868329765E+04 0.24229E-05 -0.12107E-04 2022 0.117E-02 0.153E-02
DAV: 7 -0.242868329512E+04 0.25342E-05 -0.14973E-05 1113 0.538E-03
180 F= -.24286833E+04 E0= -.24287673E+04 d E =-.129892E-02
trial-energy change: -0.001299 1 .order -0.001277 -0.001768 -0.000786
step: 0.8052(harm= 0.8052) dis= 0.00669 next Energy= -2428.683587 (dE=-0.159E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868265360E+04 0.64405E-03 -0.57472E-01 1704 0.918E-01 0.169E-01
DAV: 2 -0.242868374323E+04 -0.10896E-02 -0.12590E-02 1950 0.123E-01 0.103E-01
DAV: 3 -0.242868370923E+04 0.34001E-04 -0.11256E-03 2292 0.276E-02 0.946E-02
DAV: 4 -0.242868363741E+04 0.71821E-04 -0.89083E-04 2346 0.210E-02 0.613E-02
DAV: 5 -0.242868361474E+04 0.22664E-04 -0.31435E-04 2004 0.193E-02 0.210E-02
DAV: 6 -0.242868361283E+04 0.19155E-05 -0.74640E-05 1869 0.956E-03
181 F= -.24286836E+04 E0= -.24287670E+04 d E =-.161663E-02
curvature: -6.04 expect dE=-0.306E-01 dE for cont linesearch -0.923E-06
trial: gam= 1.25528 g(F)= 0.507E-02 g(S)= 0.000E+00 ort =-0.952E-04 (trialstep = 0.313E+00)
search vector abs. value= 0.982E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868358172E+04 0.33026E-04 -0.76292E-01 1704 0.106E+00 0.196E-01
DAV: 2 -0.242868505341E+04 -0.14717E-02 -0.16980E-02 1950 0.142E-01 0.123E-01
DAV: 3 -0.242868502239E+04 0.31011E-04 -0.20167E-03 2337 0.346E-02 0.118E-01
DAV: 4 -0.242868488962E+04 0.13278E-03 -0.11616E-03 2346 0.243E-02 0.643E-02
DAV: 5 -0.242868488035E+04 0.92695E-05 -0.41156E-04 2004 0.221E-02 0.286E-02
DAV: 6 -0.242868487189E+04 0.84561E-05 -0.12307E-04 2031 0.113E-02 0.144E-02
DAV: 7 -0.242868486986E+04 0.20279E-05 -0.13624E-05 1095 0.491E-03
182 F= -.24286849E+04 E0= -.24287681E+04 d E =-.125704E-02
trial-energy change: -0.001257 1 .order -0.001235 -0.001551 -0.000919
step: 0.7680(harm= 0.7680) dis= 0.00842 next Energy= -2428.685515 (dE=-0.190E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868288242E+04 0.19895E-02 -0.16093E+00 1704 0.154E+00 0.282E-01
DAV: 2 -0.242868597198E+04 -0.30896E-02 -0.35632E-02 1950 0.206E-01 0.177E-01
DAV: 3 -0.242868588411E+04 0.87870E-04 -0.39868E-03 2337 0.488E-02 0.165E-01
DAV: 4 -0.242868562206E+04 0.26206E-03 -0.22385E-03 2337 0.347E-02 0.927E-02
DAV: 5 -0.242868559757E+04 0.24485E-04 -0.84508E-04 2013 0.318E-02 0.423E-02
DAV: 6 -0.242868557925E+04 0.18321E-04 -0.24077E-04 2067 0.162E-02 0.205E-02
DAV: 7 -0.242868557522E+04 0.40276E-05 -0.30099E-05 1500 0.713E-03
183 F= -.24286856E+04 E0= -.24287688E+04 d E =-.196240E-02
curvature: -7.61 expect dE=-0.463E-01 dE for cont linesearch -0.537E-07
trial: gam= 1.18858 g(F)= 0.608E-02 g(S)= 0.000E+00 ort =-0.263E-04 (trialstep = 0.274E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868549903E+04 0.80226E-04 -0.86737E-01 1704 0.113E+00 0.201E-01
DAV: 2 -0.242868716880E+04 -0.16698E-02 -0.19127E-02 1941 0.151E-01 0.126E-01
DAV: 3 -0.242868711293E+04 0.55867E-04 -0.16702E-03 2301 0.337E-02 0.118E-01
DAV: 4 -0.242868700322E+04 0.10972E-03 -0.13633E-03 2346 0.251E-02 0.717E-02
DAV: 5 -0.242868697354E+04 0.29679E-04 -0.44494E-04 2022 0.241E-02 0.230E-02
DAV: 6 -0.242868697150E+04 0.20416E-05 -0.13522E-04 2013 0.113E-02 0.144E-02
DAV: 7 -0.242868696921E+04 0.22890E-05 -0.12156E-05 1059 0.486E-03
184 F= -.24286870E+04 E0= -.24287707E+04 d E =-.139398E-02
trial-energy change: -0.001394 1 .order -0.001376 -0.001659 -0.001093
step: 0.8031(harm= 0.8031) dis= 0.01119 next Energy= -2428.688005 (dE=-0.243E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868267199E+04 0.42995E-02 -0.32264E+00 1704 0.217E+00 0.386E-01
DAV: 2 -0.242868881349E+04 -0.61415E-02 -0.70738E-02 1941 0.290E-01 0.242E-01
DAV: 3 -0.242868858677E+04 0.22672E-03 -0.58579E-03 2292 0.648E-02 0.227E-01
DAV: 4 -0.242868818782E+04 0.39895E-03 -0.52481E-03 2346 0.482E-02 0.139E-01
DAV: 5 -0.242868806162E+04 0.12621E-03 -0.16730E-03 2040 0.473E-02 0.471E-02
DAV: 6 -0.242868805114E+04 0.10473E-04 -0.55808E-04 2040 0.225E-02 0.284E-02
DAV: 7 -0.242868804290E+04 0.82429E-05 -0.52200E-05 1833 0.936E-03
185 F= -.24286880E+04 E0= -.24287727E+04 d E =-.246768E-02
curvature: -9.61 expect dE=-0.632E-01 dE for cont linesearch -0.315E-06
trial: gam= 1.09719 g(F)= 0.657E-02 g(S)= 0.000E+00 ort = 0.689E-04 (trialstep = 0.304E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868730303E+04 0.74811E-03 -0.13646E+00 1704 0.142E+00 0.252E-01
DAV: 2 -0.242868993816E+04 -0.26351E-02 -0.29867E-02 1914 0.189E-01 0.149E-01
DAV: 3 -0.242868984741E+04 0.90747E-04 -0.18755E-03 2301 0.392E-02 0.136E-01
DAV: 4 -0.242868972551E+04 0.12190E-03 -0.19512E-03 2355 0.300E-02 0.922E-02
DAV: 5 -0.242868966499E+04 0.60519E-04 -0.69302E-04 2031 0.298E-02 0.236E-02
DAV: 6 -0.242868966857E+04 -0.35723E-05 -0.15215E-04 1977 0.134E-02 0.178E-02
DAV: 7 -0.242868966523E+04 0.33401E-05 -0.16139E-05 1041 0.570E-03
186 F= -.24286897E+04 E0= -.24287741E+04 d E =-.162233E-02
trial-energy change: -0.001622 1 .order -0.001604 -0.002021 -0.001187
step: 0.7365(harm= 0.7365) dis= 0.01182 next Energy= -2428.690491 (dE=-0.245E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868584209E+04 0.38265E-02 -0.27637E+00 1704 0.201E+00 0.357E-01
DAV: 2 -0.242869112768E+04 -0.52856E-02 -0.60192E-02 1914 0.268E-01 0.213E-01
DAV: 3 -0.242869094458E+04 0.18311E-03 -0.40667E-03 2319 0.558E-02 0.200E-01
DAV: 4 -0.242869067342E+04 0.27116E-03 -0.42719E-03 2346 0.421E-02 0.131E-01
DAV: 5 -0.242869054279E+04 0.13063E-03 -0.13118E-03 2022 0.425E-02 0.316E-02
DAV: 6 -0.242869055254E+04 -0.97528E-05 -0.30906E-04 1977 0.186E-02 0.252E-02
DAV: 7 -0.242869054613E+04 0.64088E-05 -0.33592E-05 1428 0.800E-03
187 F= -.24286905E+04 E0= -.24287744E+04 d E =-.250323E-02
curvature: -10.02 expect dE=-0.758E-01 dE for cont linesearch -0.219E-07
trial: gam= 1.12222 g(F)= 0.756E-02 g(S)= 0.000E+00 ort = 0.199E-04 (trialstep = 0.300E+00)
search vector abs. value= 0.236E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868931580E+04 0.12367E-02 -0.17653E+00 1704 0.161E+00 0.287E-01
DAV: 2 -0.242869269381E+04 -0.33780E-02 -0.38488E-02 1923 0.214E-01 0.161E-01
DAV: 3 -0.242869248065E+04 0.21316E-03 -0.10695E-03 2103 0.360E-02 0.110E-01
DAV: 4 -0.242869253623E+04 -0.55580E-04 -0.22904E-03 2364 0.360E-02 0.139E-01
DAV: 5 -0.242869236329E+04 0.17294E-03 -0.18927E-03 2328 0.321E-02 0.426E-02
DAV: 6 -0.242869236717E+04 -0.38805E-05 -0.21402E-04 1986 0.153E-02 0.218E-02
DAV: 7 -0.242869236357E+04 0.36017E-05 -0.33192E-05 1473 0.722E-03
188 F= -.24286924E+04 E0= -.24287759E+04 d E =-.181743E-02
trial-energy change: -0.001817 1 .order -0.001790 -0.002276 -0.001305
step: 0.7036(harm= 0.7036) dis= 0.01320 next Energy= -2428.693215 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868788483E+04 0.44823E-02 -0.31942E+00 1704 0.217E+00 0.385E-01
DAV: 2 -0.242869397020E+04 -0.60854E-02 -0.69398E-02 1923 0.288E-01 0.217E-01
DAV: 3 -0.242869358174E+04 0.38846E-03 -0.19150E-03 2094 0.497E-02 0.150E-01
DAV: 4 -0.242869359866E+04 -0.16928E-04 -0.32126E-03 2310 0.459E-02 0.160E-01
DAV: 5 -0.242869339549E+04 0.20317E-03 -0.30940E-03 2274 0.426E-02 0.732E-02
DAV: 6 -0.242869335761E+04 0.37880E-04 -0.51945E-04 2022 0.226E-02 0.311E-02
DAV: 7 -0.242869335226E+04 0.53495E-05 -0.80200E-05 1914 0.103E-02
189 F= -.24286934E+04 E0= -.24287767E+04 d E =-.280613E-02
curvature: -10.92 expect dE=-0.795E-01 dE for cont linesearch -0.592E-05
trial: gam= 0.87573 g(F)= 0.728E-02 g(S)= 0.000E+00 ort = 0.357E-03 (trialstep = 0.381E+00)
search vector abs. value= 0.189E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869162302E+04 0.17346E-02 -0.22567E+00 1704 0.182E+00 0.324E-01
DAV: 2 -0.242869594906E+04 -0.43260E-02 -0.49171E-02 1923 0.242E-01 0.185E-01
DAV: 3 -0.242869568822E+04 0.26084E-03 -0.15593E-03 2130 0.426E-02 0.131E-01
DAV: 4 -0.242869566060E+04 0.27629E-04 -0.21643E-03 2346 0.383E-02 0.126E-01
DAV: 5 -0.242869554551E+04 0.11508E-03 -0.19416E-03 2202 0.372E-02 0.646E-02
DAV: 6 -0.242869550884E+04 0.36676E-04 -0.41677E-04 2031 0.194E-02 0.261E-02
DAV: 7 -0.242869550578E+04 0.30549E-05 -0.51892E-05 1770 0.868E-03
190 F= -.24286955E+04 E0= -.24287793E+04 d E =-.215352E-02
trial-energy change: -0.002154 1 .order -0.002116 -0.002890 -0.001343
step: 0.7111(harm= 0.7111) dis= 0.01234 next Energy= -2428.696051 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869318681E+04 0.23220E-02 -0.16994E+00 1704 0.158E+00 0.282E-01
DAV: 2 -0.242869644744E+04 -0.32606E-02 -0.37035E-02 1932 0.210E-01 0.160E-01
DAV: 3 -0.242869624595E+04 0.20148E-03 -0.11103E-03 2094 0.371E-02 0.113E-01
DAV: 4 -0.242869622057E+04 0.25382E-04 -0.14734E-03 2337 0.333E-02 0.105E-01
DAV: 5 -0.242869612766E+04 0.92907E-04 -0.12715E-03 2184 0.321E-02 0.504E-02
DAV: 6 -0.242869610810E+04 0.19560E-04 -0.29092E-04 2022 0.162E-02 0.231E-02
DAV: 7 -0.242869610444E+04 0.36680E-05 -0.35625E-05 1482 0.739E-03
191 F= -.24286961E+04 E0= -.24287804E+04 d E =-.275217E-02
curvature: -8.83 expect dE=-0.693E-01 dE for cont linesearch -0.427E-07
trial: gam= 1.17997 g(F)= 0.785E-02 g(S)= 0.000E+00 ort =-0.302E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.270E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869436356E+04 0.17445E-02 -0.21766E+00 1704 0.178E+00 0.309E-01
DAV: 2 -0.242869853679E+04 -0.41732E-02 -0.46956E-02 1914 0.236E-01 0.178E-01
DAV: 3 -0.242869827904E+04 0.25775E-03 -0.89243E-04 2085 0.381E-02 0.120E-01
DAV: 4 -0.242869828018E+04 -0.11416E-05 -0.10492E-03 2202 0.382E-02 0.105E-01
DAV: 5 -0.242869813361E+04 0.14657E-03 -0.75825E-04 2085 0.322E-02 0.262E-02
DAV: 6 -0.242869813698E+04 -0.33709E-05 -0.14602E-04 1941 0.134E-02 0.228E-02
DAV: 7 -0.242869813262E+04 0.43595E-05 -0.30705E-05 1176 0.680E-03
192 F= -.24286981E+04 E0= -.24287821E+04 d E =-.202819E-02
trial-energy change: -0.002028 1 .order -0.002004 -0.002434 -0.001574
step: 0.8822(harm= 0.8822) dis= 0.01870 next Energy= -2428.699549 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868700968E+04 0.11127E-01 -0.72920E+00 1704 0.327E+00 0.564E-01
DAV: 2 -0.242870091667E+04 -0.13907E-01 -0.15679E-01 1923 0.432E-01 0.323E-01
DAV: 3 -0.242870003113E+04 0.88554E-03 -0.28070E-03 2085 0.686E-02 0.215E-01
DAV: 4 -0.242870007233E+04 -0.41200E-04 -0.33105E-03 2202 0.720E-02 0.190E-01
DAV: 5 -0.242869955607E+04 0.51627E-03 -0.23492E-03 2076 0.598E-02 0.522E-02
DAV: 6 -0.242869957018E+04 -0.14113E-04 -0.54885E-04 1941 0.251E-02 0.464E-02
DAV: 7 -0.242869955106E+04 0.19118E-04 -0.13000E-04 2040 0.124E-02 0.301E-02
DAV: 8 -0.242869954273E+04 0.83291E-05 -0.60602E-05 1833 0.928E-03
193 F= -.24286995E+04 E0= -.24287826E+04 d E =-.343830E-02
curvature: -15.27 expect dE=-0.179E+00 dE for cont linesearch -0.198E-05
trial: gam= 1.40727 g(F)= 0.117E-01 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.548E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869819172E+04 0.13593E-02 -0.19924E+00 1704 0.171E+00 0.297E-01
DAV: 2 -0.242870202377E+04 -0.38320E-02 -0.43106E-02 1914 0.226E-01 0.170E-01
DAV: 3 -0.242870180173E+04 0.22204E-03 -0.10576E-03 2085 0.384E-02 0.119E-01
DAV: 4 -0.242870178998E+04 0.11750E-04 -0.13310E-03 2283 0.368E-02 0.108E-01
DAV: 5 -0.242870167207E+04 0.11791E-03 -0.11259E-03 2211 0.350E-02 0.483E-02
DAV: 6 -0.242870166054E+04 0.11527E-04 -0.32726E-04 2013 0.163E-02 0.251E-02
DAV: 7 -0.242870165544E+04 0.51055E-05 -0.39355E-05 1491 0.726E-03
194 F= -.24287017E+04 E0= -.24287845E+04 d E =-.211271E-02
trial-energy change: -0.002113 1 .order -0.002141 -0.002515 -0.001768
step: 0.7076(harm= 0.7076) dis= 0.02176 next Energy= -2428.703776 (dE=-0.423E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868473955E+04 0.16921E-01 -0.11161E+01 1704 0.404E+00 0.699E-01
DAV: 2 -0.242870610132E+04 -0.21362E-01 -0.24041E-01 1905 0.534E-01 0.403E-01
DAV: 3 -0.242870483442E+04 0.12669E-02 -0.53662E-03 2085 0.905E-02 0.280E-01
DAV: 4 -0.242870475319E+04 0.81223E-04 -0.68338E-03 2274 0.871E-02 0.252E-01
DAV: 5 -0.242870407612E+04 0.67707E-03 -0.57225E-03 2166 0.828E-02 0.111E-01
DAV: 6 -0.242870403163E+04 0.44493E-04 -0.17942E-03 2004 0.376E-02 0.613E-02
DAV: 7 -0.242870400023E+04 0.31403E-04 -0.21154E-04 1977 0.167E-02 0.390E-02
DAV: 8 -0.242870398609E+04 0.14131E-04 -0.11386E-04 1977 0.138E-02 0.203E-02
DAV: 9 -0.242870398214E+04 0.39582E-05 -0.27703E-05 1275 0.601E-03
195 F= -.24287040E+04 E0= -.24287868E+04 d E =-.443941E-02
curvature: -16.19 expect dE=-0.176E+00 dE for cont linesearch -0.143E-04
trial: gam= 0.81632 g(F)= 0.109E-01 g(S)= 0.000E+00 ort = 0.696E-03 (trialstep = 0.310E+00)
search vector abs. value= 0.377E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870165396E+04 0.23321E-02 -0.29591E+00 1704 0.208E+00 0.365E-01
DAV: 2 -0.242870735624E+04 -0.57023E-02 -0.64597E-02 1923 0.277E-01 0.219E-01
DAV: 3 -0.242870708855E+04 0.26770E-03 -0.30885E-03 2175 0.575E-02 0.180E-01
DAV: 4 -0.242870685661E+04 0.23194E-03 -0.30112E-03 2256 0.455E-02 0.131E-01
DAV: 5 -0.242870677862E+04 0.77992E-04 -0.20569E-03 2112 0.448E-02 0.818E-02
DAV: 6 -0.242870671210E+04 0.66512E-04 -0.72522E-04 2040 0.242E-02 0.298E-02
DAV: 7 -0.242870670825E+04 0.38586E-05 -0.80002E-05 1905 0.985E-03
196 F= -.24287067E+04 E0= -.24287903E+04 d E =-.272611E-02
trial-energy change: -0.002726 1 .order -0.002683 -0.003542 -0.001824
step: 0.5670(harm= 0.6382) dis= 0.01471 next Energy= -2428.707491 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870409810E+04 0.26140E-02 -0.20442E+00 1704 0.173E+00 0.307E-01
DAV: 2 -0.242870808711E+04 -0.39890E-02 -0.44944E-02 1923 0.231E-01 0.182E-01
DAV: 3 -0.242870791622E+04 0.17088E-03 -0.21027E-03 2175 0.482E-02 0.151E-01
DAV: 4 -0.242870775315E+04 0.16307E-03 -0.20307E-03 2256 0.382E-02 0.109E-01
DAV: 5 -0.242870770304E+04 0.50109E-04 -0.14030E-03 2112 0.378E-02 0.684E-02
DAV: 6 -0.242870765581E+04 0.47238E-04 -0.48989E-04 2040 0.202E-02 0.254E-02
DAV: 7 -0.242870765246E+04 0.33456E-05 -0.54300E-05 1788 0.833E-03
197 F= -.24287077E+04 E0= -.24287921E+04 d E =-.367032E-02
curvature: -10.02 expect dE=-0.763E-01 dE for cont linesearch -0.496E-04
trial: gam= 0.66104 g(F)= 0.762E-02 g(S)= 0.000E+00 ort = 0.137E-02 (trialstep = 0.361E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870684635E+04 0.80945E-03 -0.18533E+00 1704 0.165E+00 0.299E-01
DAV: 2 -0.242871045166E+04 -0.36053E-02 -0.40727E-02 1932 0.220E-01 0.166E-01
DAV: 3 -0.242871022031E+04 0.23136E-03 -0.10155E-03 2085 0.381E-02 0.114E-01
DAV: 4 -0.242871023318E+04 -0.12874E-04 -0.16807E-03 2364 0.376E-02 0.113E-01
DAV: 5 -0.242871010700E+04 0.12618E-03 -0.13217E-03 2274 0.337E-02 0.479E-02
DAV: 6 -0.242871009593E+04 0.11072E-04 -0.30312E-04 2013 0.163E-02 0.230E-02
DAV: 7 -0.242871009200E+04 0.39256E-05 -0.36598E-05 1509 0.749E-03
198 F= -.24287101E+04 E0= -.24287943E+04 d E =-.243954E-02
trial-energy change: -0.002440 1 .order -0.002412 -0.003078 -0.001746
step: 0.8350(harm= 0.8350) dis= 0.01502 next Energy= -2428.711210 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870569505E+04 0.44009E-02 -0.31892E+00 1704 0.216E+00 0.392E-01
DAV: 2 -0.242871187140E+04 -0.61763E-02 -0.69806E-02 1932 0.289E-01 0.218E-01
DAV: 3 -0.242871146940E+04 0.40200E-03 -0.16058E-03 2094 0.497E-02 0.149E-01
DAV: 4 -0.242871148848E+04 -0.19082E-04 -0.25811E-03 2328 0.495E-02 0.146E-01
DAV: 5 -0.242871125233E+04 0.23614E-03 -0.20413E-03 2229 0.446E-02 0.570E-02
DAV: 6 -0.242871124301E+04 0.93207E-05 -0.48501E-04 1995 0.207E-02 0.313E-02
DAV: 7 -0.242871123417E+04 0.88475E-05 -0.65517E-05 1878 0.976E-03
199 F= -.24287112E+04 E0= -.24287948E+04 d E =-.358170E-02
curvature: -8.53 expect dE=-0.894E-01 dE for cont linesearch -0.730E-06
trial: gam= 1.53709 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.122E-03 (trialstep = 0.188E+00)
search vector abs. value= 0.421E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871084081E+04 0.40220E-03 -0.11974E+00 1704 0.133E+00 0.234E-01
DAV: 2 -0.242871314606E+04 -0.23052E-02 -0.25878E-02 1914 0.175E-01 0.131E-01
DAV: 3 -0.242871300405E+04 0.14201E-03 -0.46202E-04 2094 0.272E-02 0.846E-02
DAV: 4 -0.242871301314E+04 -0.90894E-05 -0.81827E-04 2157 0.299E-02 0.764E-02
DAV: 5 -0.242871294794E+04 0.65195E-04 -0.58907E-04 2220 0.215E-02 0.300E-02
DAV: 6 -0.242871294488E+04 0.30593E-05 -0.97501E-05 1923 0.939E-03
200 F= -.24287129E+04 E0= -.24287963E+04 d E =-.171072E-02
trial-energy change: -0.001711 1 .order -0.001695 -0.001938 -0.001452
step: 0.7514(harm= 0.7514) dis= 0.02137 next Energy= -2428.715100 (dE=-0.387E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869690175E+04 0.16046E-01 -0.10696E+01 1704 0.396E+00 0.692E-01
DAV: 2 -0.242871724645E+04 -0.20345E-01 -0.22995E-01 1914 0.523E-01 0.396E-01
DAV: 3 -0.242871600343E+04 0.12430E-02 -0.61588E-03 2094 0.868E-02 0.275E-01
DAV: 4 -0.242871612848E+04 -0.12506E-03 -0.11687E-02 2373 0.838E-02 0.283E-01
DAV: 5 -0.242871530488E+04 0.82360E-03 -0.64092E-03 2265 0.757E-02 0.898E-02
DAV: 6 -0.242871530426E+04 0.62419E-06 -0.13621E-03 2013 0.356E-02 0.531E-02
DAV: 7 -0.242871528227E+04 0.21981E-04 -0.17756E-04 1986 0.164E-02 0.355E-02
DAV: 8 -0.242871527339E+04 0.88871E-05 -0.86866E-05 1968 0.116E-02
201 F= -.24287153E+04 E0= -.24287981E+04 d E =-.403922E-02
curvature: -15.39 expect dE=-0.177E+00 dE for cont linesearch -0.922E-05
trial: gam= 0.84670 g(F)= 0.115E-01 g(S)= 0.000E+00 ort = 0.503E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.315E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871398100E+04 0.13013E-02 -0.23015E+00 1704 0.184E+00 0.330E-01
DAV: 2 -0.242871841475E+04 -0.44338E-02 -0.50374E-02 1932 0.245E-01 0.185E-01
DAV: 3 -0.242871814698E+04 0.26777E-03 -0.14329E-03 2094 0.426E-02 0.131E-01
DAV: 4 -0.242871815963E+04 -0.12641E-04 -0.23723E-03 2355 0.401E-02 0.135E-01
DAV: 5 -0.242871799049E+04 0.16913E-03 -0.17822E-03 2310 0.373E-02 0.534E-02
DAV: 6 -0.242871798003E+04 0.10465E-04 -0.39721E-04 2022 0.187E-02 0.265E-02
DAV: 7 -0.242871797490E+04 0.51306E-05 -0.48388E-05 1563 0.818E-03
202 F= -.24287180E+04 E0= -.24288013E+04 d E =-.270151E-02
trial-energy change: -0.002702 1 .order -0.002712 -0.003598 -0.001826
step: 0.6113(harm= 0.6113) dis= 0.01527 next Energy= -2428.718927 (dE=-0.365E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871478795E+04 0.31921E-02 -0.24482E+00 1704 0.190E+00 0.340E-01
DAV: 2 -0.242871949701E+04 -0.47091E-02 -0.53596E-02 1932 0.253E-01 0.193E-01
DAV: 3 -0.242871920156E+04 0.29545E-03 -0.14637E-03 2085 0.452E-02 0.135E-01
DAV: 4 -0.242871917516E+04 0.26401E-04 -0.19091E-03 2319 0.410E-02 0.128E-01
DAV: 5 -0.242871902648E+04 0.14868E-03 -0.17141E-03 2193 0.391E-02 0.624E-02
DAV: 6 -0.242871900294E+04 0.23543E-04 -0.50872E-04 2040 0.200E-02 0.300E-02
DAV: 7 -0.242871899642E+04 0.65183E-05 -0.62358E-05 1608 0.886E-03
203 F= -.24287190E+04 E0= -.24288029E+04 d E =-.372303E-02
curvature: -8.04 expect dE=-0.730E-01 dE for cont linesearch -0.237E-05
trial: gam= 0.78304 g(F)= 0.908E-02 g(S)= 0.000E+00 ort = 0.305E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.202E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871780297E+04 0.12000E-02 -0.21270E+00 1704 0.177E+00 0.325E-01
DAV: 2 -0.242872192654E+04 -0.41236E-02 -0.46731E-02 1950 0.236E-01 0.176E-01
DAV: 3 -0.242872165508E+04 0.27146E-03 -0.86608E-04 2067 0.381E-02 0.115E-01
DAV: 4 -0.242872177550E+04 -0.12042E-03 -0.20812E-03 2346 0.450E-02 0.152E-01
DAV: 5 -0.242872152263E+04 0.25287E-03 -0.20540E-03 2319 0.351E-02 0.413E-02
DAV: 6 -0.242872154072E+04 -0.18089E-04 -0.20482E-04 2004 0.146E-02 0.270E-02
DAV: 7 -0.242872153422E+04 0.64931E-05 -0.36175E-05 1545 0.793E-03
204 F= -.24287215E+04 E0= -.24288051E+04 d E =-.253781E-02
trial-energy change: -0.002538 1 .order -0.002500 -0.003382 -0.001618
step: 0.6962(harm= 0.6962) dis= 0.01421 next Energy= -2428.722239 (dE=-0.324E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871914116E+04 0.23996E-02 -0.17913E+00 1704 0.162E+00 0.298E-01
DAV: 2 -0.242872260804E+04 -0.34669E-02 -0.39329E-02 1950 0.217E-01 0.161E-01
DAV: 3 -0.242872236826E+04 0.23978E-03 -0.64992E-04 2085 0.346E-02 0.102E-01
DAV: 4 -0.242872238387E+04 -0.15606E-04 -0.10073E-03 2193 0.411E-02 0.957E-02
DAV: 5 -0.242872226995E+04 0.11392E-03 -0.85798E-04 2256 0.278E-02 0.351E-02
DAV: 6 -0.242872226915E+04 0.79501E-06 -0.14240E-04 2004 0.118E-02 0.240E-02
DAV: 7 -0.242872226384E+04 0.53132E-05 -0.31397E-05 1248 0.709E-03
205 F= -.24287223E+04 E0= -.24288052E+04 d E =-.326742E-02
curvature: -7.56 expect dE=-0.627E-01 dE for cont linesearch -0.824E-06
trial: gam= 0.97518 g(F)= 0.829E-02 g(S)= 0.000E+00 ort =-0.149E-03 (trialstep = 0.430E+00)
search vector abs. value= 0.200E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871972910E+04 0.25401E-02 -0.29421E+00 1704 0.208E+00 0.367E-01
DAV: 2 -0.242872536859E+04 -0.56395E-02 -0.63670E-02 1941 0.276E-01 0.207E-01
DAV: 3 -0.242872499966E+04 0.36893E-03 -0.10182E-03 2085 0.441E-02 0.135E-01
DAV: 4 -0.242872504933E+04 -0.49669E-04 -0.13349E-03 2175 0.469E-02 0.122E-01
DAV: 5 -0.242872482511E+04 0.22422E-03 -0.86819E-04 2067 0.360E-02 0.295E-02
DAV: 6 -0.242872482956E+04 -0.44556E-05 -0.14392E-04 1950 0.146E-02 0.251E-02
DAV: 7 -0.242872482516E+04 0.44077E-05 -0.44362E-05 1644 0.832E-03
206 F= -.24287248E+04 E0= -.24288074E+04 d E =-.256132E-02
trial-energy change: -0.002561 1 .order -0.002547 -0.003498 -0.001597
step: 0.7907(harm= 0.7907) dis= 0.01641 next Energy= -2428.725482 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872183124E+04 0.29983E-02 -0.20782E+00 1704 0.175E+00 0.310E-01
DAV: 2 -0.242872583073E+04 -0.39995E-02 -0.45048E-02 1941 0.232E-01 0.174E-01
DAV: 3 -0.242872558933E+04 0.24140E-03 -0.86091E-04 2094 0.391E-02 0.119E-01
DAV: 4 -0.242872564442E+04 -0.55092E-04 -0.17614E-03 2346 0.407E-02 0.127E-01
DAV: 5 -0.242872545310E+04 0.19133E-03 -0.14240E-03 2256 0.365E-02 0.423E-02
DAV: 6 -0.242872545905E+04 -0.59515E-05 -0.26336E-04 2013 0.156E-02 0.266E-02
DAV: 7 -0.242872545197E+04 0.70753E-05 -0.32978E-05 1500 0.763E-03
207 F= -.24287255E+04 E0= -.24288078E+04 d E =-.318813E-02
curvature: -9.74 expect dE=-0.106E+00 dE for cont linesearch -0.183E-05
trial: gam= 1.24393 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.194E-03 (trialstep = 0.314E+00)
search vector abs. value= 0.321E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872369700E+04 0.17621E-02 -0.25513E+00 1704 0.194E+00 0.342E-01
DAV: 2 -0.242872863025E+04 -0.49333E-02 -0.55308E-02 1941 0.258E-01 0.202E-01
DAV: 3 -0.242872839552E+04 0.23473E-03 -0.17882E-03 2094 0.538E-02 0.157E-01
DAV: 4 -0.242872819943E+04 0.19609E-03 -0.15566E-03 2094 0.420E-02 0.113E-01
DAV: 5 -0.242872816525E+04 0.34177E-04 -0.18099E-03 2166 0.417E-02 0.893E-02
DAV: 6 -0.242872809044E+04 0.74812E-04 -0.77664E-04 2139 0.219E-02 0.282E-02
DAV: 7 -0.242872809041E+04 0.30079E-07 -0.57417E-05 1824 0.919E-03
208 F= -.24287281E+04 E0= -.24288110E+04 d E =-.263844E-02
trial-energy change: -0.002638 1 .order -0.002633 -0.003341 -0.001925
step: 0.7406(harm= 0.7406) dis= 0.01988 next Energy= -2428.729394 (dE=-0.394E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872124585E+04 0.68446E-02 -0.47199E+00 1704 0.263E+00 0.465E-01
DAV: 2 -0.242873037338E+04 -0.91275E-02 -0.10231E-01 1941 0.351E-01 0.275E-01
DAV: 3 -0.242872994604E+04 0.42735E-03 -0.34207E-03 2094 0.737E-02 0.217E-01
DAV: 4 -0.242872956913E+04 0.37691E-03 -0.31788E-03 2130 0.576E-02 0.156E-01
DAV: 5 -0.242872950298E+04 0.66156E-04 -0.33945E-03 2193 0.574E-02 0.124E-01
DAV: 6 -0.242872935597E+04 0.14701E-03 -0.14715E-03 2130 0.305E-02 0.382E-02
DAV: 7 -0.242872935568E+04 0.28341E-06 -0.11016E-04 1923 0.129E-02 0.247E-02
DAV: 8 -0.242872934832E+04 0.73609E-05 -0.57204E-05 1941 0.995E-03
209 F= -.24287293E+04 E0= -.24288130E+04 d E =-.389635E-02
curvature: -11.15 expect dE=-0.122E+00 dE for cont linesearch -0.286E-05
trial: gam= 0.95954 g(F)= 0.109E-01 g(S)= 0.000E+00 ort = 0.287E-03 (trialstep = 0.399E+00)
search vector abs. value= 0.307E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872545061E+04 0.39051E-02 -0.39280E+00 1704 0.241E+00 0.426E-01
DAV: 2 -0.242873304163E+04 -0.75910E-02 -0.85710E-02 1923 0.320E-01 0.243E-01
DAV: 3 -0.242873266026E+04 0.38138E-03 -0.31357E-03 2193 0.577E-02 0.193E-01
DAV: 4 -0.242873260877E+04 0.51485E-04 -0.55645E-03 2436 0.507E-02 0.180E-01
DAV: 5 -0.242873227433E+04 0.33444E-03 -0.22675E-03 2112 0.491E-02 0.384E-02
DAV: 6 -0.242873230411E+04 -0.29781E-04 -0.44728E-04 1986 0.222E-02 0.291E-02
DAV: 7 -0.242873229628E+04 0.78319E-05 -0.48314E-05 1788 0.935E-03
210 F= -.24287323E+04 E0= -.24288152E+04 d E =-.294796E-02
trial-energy change: -0.002948 1 .order -0.003018 -0.004465 -0.001571
step: 0.6882(harm= 0.6159) dis= 0.01835 next Energy= -2428.732839 (dE=-0.349E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872905781E+04 0.32463E-02 -0.20611E+00 1704 0.174E+00 0.312E-01
DAV: 2 -0.242873307666E+04 -0.40188E-02 -0.45338E-02 1950 0.233E-01 0.175E-01
DAV: 3 -0.242873287369E+04 0.20297E-03 -0.15603E-03 2175 0.419E-02 0.136E-01
DAV: 4 -0.242873286202E+04 0.11676E-04 -0.27928E-03 2427 0.377E-02 0.132E-01
DAV: 5 -0.242873267875E+04 0.18327E-03 -0.13591E-03 2157 0.370E-02 0.327E-02
DAV: 6 -0.242873269120E+04 -0.12454E-04 -0.25535E-04 1995 0.171E-02 0.235E-02
DAV: 7 -0.242873268498E+04 0.62226E-05 -0.28927E-05 1446 0.750E-03
211 F= -.24287327E+04 E0= -.24288148E+04 d E =-.333666E-02
curvature: -7.51 expect dE=-0.752E-01 dE for cont linesearch -0.349E-04
trial: gam= 1.00700 g(F)= 0.100E-01 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.440E+00)
search vector abs. value= 0.319E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872660855E+04 0.60827E-02 -0.49817E+00 1704 0.271E+00 0.476E-01
DAV: 2 -0.242873630157E+04 -0.96930E-02 -0.10838E-01 1932 0.360E-01 0.278E-01
DAV: 3 -0.242873583177E+04 0.46979E-03 -0.37081E-03 2094 0.660E-02 0.214E-01
DAV: 4 -0.242873559317E+04 0.23861E-03 -0.40839E-03 2328 0.530E-02 0.170E-01
DAV: 5 -0.242873546035E+04 0.13281E-03 -0.34255E-03 2193 0.548E-02 0.111E-01
DAV: 6 -0.242873533880E+04 0.12155E-03 -0.11003E-03 2049 0.298E-02 0.362E-02
DAV: 7 -0.242873533816E+04 0.64317E-06 -0.11397E-04 1905 0.131E-02 0.243E-02
DAV: 8 -0.242873533356E+04 0.46029E-05 -0.54532E-05 1779 0.944E-03
212 F= -.24287353E+04 E0= -.24288170E+04 d E =-.264858E-02
trial-energy change: -0.002649 1 .order -0.002715 -0.003877 -0.001553
step: 0.8908(harm= 0.7340) dis= 0.02476 next Energy= -2428.736058 (dE=-0.337E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872625493E+04 0.90832E-02 -0.52345E+00 1704 0.277E+00 0.488E-01
DAV: 2 -0.242873644318E+04 -0.10188E-01 -0.11386E-01 1932 0.369E-01 0.287E-01
DAV: 3 -0.242873596432E+04 0.47886E-03 -0.44797E-03 2112 0.696E-02 0.226E-01
DAV: 4 -0.242873564245E+04 0.32187E-03 -0.45485E-03 2283 0.544E-02 0.171E-01
DAV: 5 -0.242873555974E+04 0.82716E-04 -0.37529E-03 2184 0.569E-02 0.126E-01
DAV: 6 -0.242873538899E+04 0.17075E-03 -0.13339E-03 2067 0.324E-02 0.362E-02
DAV: 7 -0.242873539304E+04 -0.40524E-05 -0.13129E-04 1923 0.138E-02 0.248E-02
DAV: 8 -0.242873538730E+04 0.57415E-05 -0.57255E-05 1833 0.983E-03
213 F= -.24287354E+04 E0= -.24288168E+04 d E =-.270231E-02
curvature: -9.50 expect dE=-0.177E+00 dE for cont linesearch -0.169E-03
ZBRENT: interpolating
opt : 0.7092 next Energy= -2428.735603 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873425623E+04 0.11368E-02 -0.84915E-01 1704 0.112E+00 0.194E-01
DAV: 2 -0.242873587047E+04 -0.16142E-02 -0.18232E-02 1932 0.148E-01 0.116E-01
DAV: 3 -0.242873578094E+04 0.89527E-04 -0.63091E-04 2112 0.281E-02 0.895E-02
DAV: 4 -0.242873572705E+04 0.53889E-04 -0.58690E-04 2256 0.217E-02 0.674E-02
DAV: 5 -0.242873571116E+04 0.15892E-04 -0.65054E-04 2130 0.231E-02 0.492E-02
DAV: 6 -0.242873568491E+04 0.26255E-04 -0.20460E-04 2067 0.126E-02 0.152E-02
DAV: 7 -0.242873568525E+04 -0.34404E-06 -0.17763E-05 1203 0.545E-03
214 F= -.24287357E+04 E0= -.24288173E+04 d E =-.300027E-02
curvature: -12.15 expect dE=-0.148E+00 dE for cont linesearch -0.524E-05
trial: gam= 1.02929 g(F)= 0.122E-01 g(S)= 0.000E+00 ort =-0.371E-03 (trialstep = 0.451E+00)
search vector abs. value= 0.349E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872960884E+04 0.60761E-02 -0.57742E+00 1704 0.291E+00 0.512E-01
DAV: 2 -0.242874048438E+04 -0.10876E-01 -0.12492E-01 1923 0.387E-01 0.295E-01
DAV: 3 -0.242873975383E+04 0.73055E-03 -0.31315E-03 2076 0.704E-02 0.202E-01
DAV: 4 -0.242873960283E+04 0.15100E-03 -0.22416E-03 2103 0.604E-02 0.161E-01
DAV: 5 -0.242873930099E+04 0.30184E-03 -0.17874E-03 2067 0.559E-02 0.548E-02
DAV: 6 -0.242873929054E+04 0.10451E-04 -0.60571E-04 1959 0.247E-02 0.362E-02
DAV: 7 -0.242873927651E+04 0.14026E-04 -0.70130E-05 1968 0.114E-02 0.233E-02
DAV: 8 -0.242873927056E+04 0.59502E-05 -0.41036E-05 1779 0.826E-03
215 F= -.24287393E+04 E0= -.24288216E+04 d E =-.358531E-02
trial-energy change: -0.003585 1 .order -0.003690 -0.005334 -0.002046
step: 0.9068(harm= 0.7312) dis= 0.02653 next Energy= -2428.740197 (dE=-0.451E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872935023E+04 0.99263E-02 -0.59142E+00 1704 0.295E+00 0.522E-01
DAV: 2 -0.242874061872E+04 -0.11268E-01 -0.12890E-01 1932 0.392E-01 0.298E-01
DAV: 3 -0.242873989112E+04 0.72760E-03 -0.34641E-03 2076 0.714E-02 0.207E-01
DAV: 4 -0.242873975510E+04 0.13602E-03 -0.30067E-03 2184 0.607E-02 0.174E-01
DAV: 5 -0.242873946366E+04 0.29143E-03 -0.28416E-03 2166 0.572E-02 0.839E-02
DAV: 6 -0.242873942869E+04 0.34979E-04 -0.11244E-03 2067 0.288E-02 0.489E-02
DAV: 7 -0.242873940918E+04 0.19504E-04 -0.16283E-04 1977 0.129E-02 0.291E-02
DAV: 8 -0.242873939906E+04 0.10121E-04 -0.64104E-05 1878 0.104E-02 0.162E-02
DAV: 9 -0.242873939406E+04 0.49994E-05 -0.16495E-05 1347 0.628E-03
216 F= -.24287394E+04 E0= -.24288222E+04 d E =-.370881E-02
curvature: -6.56 expect dE=-0.134E+00 dE for cont linesearch -0.247E-03
ZBRENT: interpolating
opt : 0.7042 next Energy= -2428.739761 (dE=-0.408E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873781635E+04 0.15827E-02 -0.11661E+00 1704 0.131E+00 0.230E-01
DAV: 2 -0.242874001219E+04 -0.21958E-02 -0.25208E-02 1923 0.174E-01 0.132E-01
DAV: 3 -0.242873986404E+04 0.14816E-03 -0.63164E-04 2076 0.314E-02 0.902E-02
DAV: 4 -0.242873983368E+04 0.30361E-04 -0.47461E-04 2103 0.271E-02 0.707E-02
DAV: 5 -0.242873977708E+04 0.56595E-04 -0.36386E-04 2058 0.246E-02 0.253E-02
DAV: 6 -0.242873977389E+04 0.31970E-05 -0.11876E-04 1959 0.110E-02 0.164E-02
DAV: 7 -0.242873977106E+04 0.28256E-05 -0.12553E-05 1041 0.510E-03
217 F= -.24287398E+04 E0= -.24288222E+04 d E =-.408581E-02
curvature: -9.74 expect dE=-0.114E+00 dE for cont linesearch -0.446E-06
trial: gam= 1.00968 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.477E+00)
search vector abs. value= 0.367E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873202015E+04 0.77537E-02 -0.66857E+00 1704 0.313E+00 0.556E-01
DAV: 2 -0.242874471130E+04 -0.12691E-01 -0.14446E-01 1932 0.416E-01 0.320E-01
DAV: 3 -0.242874399407E+04 0.71723E-03 -0.47059E-03 2103 0.823E-02 0.239E-01
DAV: 4 -0.242874374760E+04 0.24647E-03 -0.47229E-03 2310 0.692E-02 0.209E-01
DAV: 5 -0.242874352485E+04 0.22275E-03 -0.63326E-03 2202 0.666E-02 0.140E-01
DAV: 6 -0.242874332865E+04 0.19620E-03 -0.18638E-03 2094 0.370E-02 0.470E-02
DAV: 7 -0.242874332698E+04 0.16701E-05 -0.20405E-04 1959 0.163E-02 0.311E-02
DAV: 8 -0.242874331643E+04 0.10549E-04 -0.70639E-05 1932 0.113E-02 0.170E-02
DAV: 9 -0.242874331318E+04 0.32464E-05 -0.17998E-05 1302 0.593E-03
218 F= -.24287433E+04 E0= -.24288251E+04 d E =-.354212E-02
trial-energy change: -0.003542 1 .order -0.003536 -0.005520 -0.001552
step: 0.6629(harm= 0.6629) dis= 0.02003 next Energy= -2428.743610 (dE=-0.384E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874187499E+04 0.14414E-02 -0.10241E+00 1704 0.123E+00 0.219E-01
DAV: 2 -0.242874383995E+04 -0.19650E-02 -0.22316E-02 1932 0.163E-01 0.125E-01
DAV: 3 -0.242874372609E+04 0.11386E-03 -0.61660E-04 2094 0.315E-02 0.899E-02
DAV: 4 -0.242874369913E+04 0.26962E-04 -0.62290E-04 2310 0.271E-02 0.794E-02
DAV: 5 -0.242874365424E+04 0.44894E-04 -0.81114E-04 2193 0.261E-02 0.505E-02
DAV: 6 -0.242874363225E+04 0.21988E-04 -0.29012E-04 2130 0.142E-02 0.193E-02
DAV: 7 -0.242874363042E+04 0.18244E-05 -0.28104E-05 1419 0.635E-03
219 F= -.24287436E+04 E0= -.24288251E+04 d E =-.385936E-02
curvature: -10.51 expect dE=-0.105E+00 dE for cont linesearch -0.496E-06
trial: gam= 0.82031 g(F)= 0.100E-01 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.514E+00)
search vector abs. value= 0.257E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873732320E+04 0.63090E-02 -0.54845E+00 1704 0.284E+00 0.504E-01
DAV: 2 -0.242874788917E+04 -0.10566E-01 -0.11906E-01 1932 0.377E-01 0.280E-01
DAV: 3 -0.242874719131E+04 0.69787E-03 -0.19178E-03 2067 0.571E-02 0.178E-01
DAV: 4 -0.242874715061E+04 0.40693E-04 -0.41136E-03 2157 0.688E-02 0.153E-01
DAV: 5 -0.242874692134E+04 0.22928E-03 -0.26091E-03 2301 0.406E-02 0.584E-02
DAV: 6 -0.242874691671E+04 0.46278E-05 -0.25961E-04 1941 0.171E-02 0.342E-02
DAV: 7 -0.242874690809E+04 0.86146E-05 -0.91505E-05 1950 0.127E-02
220 F= -.24287469E+04 E0= -.24288283E+04 d E =-.327767E-02
trial-energy change: -0.003278 1 .order -0.003256 -0.005198 -0.001314
step: 0.6876(harm= 0.6876) dis= 0.01769 next Energy= -2428.747109 (dE=-0.348E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874597202E+04 0.94469E-03 -0.62840E-01 1704 0.961E-01 0.174E-01
DAV: 2 -0.242874720964E+04 -0.12376E-02 -0.13812E-02 1941 0.128E-01 0.945E-02
DAV: 3 -0.242874713499E+04 0.74650E-04 -0.21933E-04 2076 0.201E-02 0.607E-02
DAV: 4 -0.242874714374E+04 -0.87520E-05 -0.25683E-04 2139 0.225E-02 0.533E-02
DAV: 5 -0.242874710069E+04 0.43050E-04 -0.16693E-04 2067 0.164E-02 0.149E-02
DAV: 6 -0.242874710038E+04 0.30673E-06 -0.34358E-05 1554 0.671E-03
221 F= -.24287471E+04 E0= -.24288285E+04 d E =-.346996E-02
curvature: -8.74 expect dE=-0.886E-01 dE for cont linesearch -0.220E-05
trial: gam= 1.06043 g(F)= 0.101E-01 g(S)= 0.000E+00 ort =-0.254E-03 (trialstep = 0.472E+00)
search vector abs. value= 0.299E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874100115E+04 0.60995E-02 -0.53705E+00 1704 0.281E+00 0.497E-01
DAV: 2 -0.242875127810E+04 -0.10277E-01 -0.11592E-01 1932 0.374E-01 0.288E-01
DAV: 3 -0.242875072691E+04 0.55119E-03 -0.32513E-03 2094 0.718E-02 0.211E-01
DAV: 4 -0.242875044694E+04 0.27997E-03 -0.24672E-03 2139 0.594E-02 0.160E-01
DAV: 5 -0.242875028288E+04 0.16406E-03 -0.29532E-03 2121 0.586E-02 0.106E-01
DAV: 6 -0.242875020136E+04 0.81516E-04 -0.14494E-03 2103 0.294E-02 0.453E-02
DAV: 7 -0.242875019178E+04 0.95768E-05 -0.13215E-04 1959 0.126E-02 0.276E-02
DAV: 8 -0.242875018293E+04 0.88579E-05 -0.60757E-05 1851 0.104E-02
222 F= -.24287502E+04 E0= -.24288323E+04 d E =-.308255E-02
trial-energy change: -0.003083 1 .order -0.003132 -0.004659 -0.001605
step: 0.7666(harm= 0.7202) dis= 0.02103 next Energy= -2428.750671 (dE=-0.357E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874684885E+04 0.33429E-02 -0.20894E+00 1704 0.175E+00 0.310E-01
DAV: 2 -0.242875087686E+04 -0.40280E-02 -0.45219E-02 1941 0.233E-01 0.181E-01
DAV: 3 -0.242875067328E+04 0.20359E-03 -0.14087E-03 2103 0.461E-02 0.137E-01
DAV: 4 -0.242875054991E+04 0.12336E-03 -0.12570E-03 2256 0.382E-02 0.106E-01
DAV: 5 -0.242875049867E+04 0.51243E-04 -0.15100E-03 2175 0.379E-02 0.790E-02
DAV: 6 -0.242875044257E+04 0.56104E-04 -0.67299E-04 2121 0.200E-02 0.265E-02
DAV: 7 -0.242875044175E+04 0.81405E-06 -0.58373E-05 1815 0.855E-03
223 F= -.24287504E+04 E0= -.24288329E+04 d E =-.334137E-02
curvature: -10.53 expect dE=-0.138E+00 dE for cont linesearch -0.541E-04
trial: gam= 1.33861 g(F)= 0.131E-01 g(S)= 0.000E+00 ort =-0.124E-02 (trialstep = 0.291E+00)
search vector abs. value= 0.545E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874662359E+04 0.38190E-02 -0.36598E+00 1704 0.232E+00 0.405E-01
DAV: 2 -0.242875363906E+04 -0.70155E-02 -0.78806E-02 1896 0.307E-01 0.230E-01
DAV: 3 -0.242875325217E+04 0.38689E-03 -0.18395E-03 2076 0.515E-02 0.164E-01
DAV: 4 -0.242875334873E+04 -0.96555E-04 -0.43028E-03 2454 0.529E-02 0.182E-01
DAV: 5 -0.242875298020E+04 0.36853E-03 -0.26446E-03 2256 0.481E-02 0.433E-02
DAV: 6 -0.242875301146E+04 -0.31261E-04 -0.41307E-04 1977 0.208E-02 0.322E-02
DAV: 7 -0.242875300188E+04 0.95784E-05 -0.53854E-05 1779 0.916E-03
224 F= -.24287530E+04 E0= -.24288355E+04 d E =-.256013E-02
trial-energy change: -0.002560 1 .order -0.002532 -0.003325 -0.001739
step: 0.6102(harm= 0.6102) dis= 0.02260 next Energy= -2428.753927 (dE=-0.349E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874638342E+04 0.66280E-02 -0.43988E+00 1704 0.254E+00 0.446E-01
DAV: 2 -0.242875483546E+04 -0.84520E-02 -0.94821E-02 1896 0.337E-01 0.252E-01
DAV: 3 -0.242875438611E+04 0.44934E-03 -0.22456E-03 2076 0.570E-02 0.181E-01
DAV: 4 -0.242875447696E+04 -0.90844E-04 -0.50171E-03 2445 0.576E-02 0.195E-01
DAV: 5 -0.242875406137E+04 0.41558E-03 -0.31605E-03 2256 0.529E-02 0.515E-02
DAV: 6 -0.242875409132E+04 -0.29952E-04 -0.54069E-04 1995 0.233E-02 0.365E-02
DAV: 7 -0.242875407836E+04 0.12968E-04 -0.70274E-05 1914 0.104E-02 0.234E-02
DAV: 8 -0.242875407284E+04 0.55179E-05 -0.29503E-05 1446 0.750E-03
225 F= -.24287541E+04 E0= -.24288367E+04 d E =-.363109E-02
curvature: -14.57 expect dE=-0.163E+00 dE for cont linesearch -0.170E-04
trial: gam= 0.54807 g(F)= 0.112E-01 g(S)= 0.000E+00 ort = 0.798E-03 (trialstep = 0.355E+00)
search vector abs. value= 0.176E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875383111E+04 0.24725E-03 -0.17438E+00 1704 0.160E+00 0.307E-01
DAV: 2 -0.242875728280E+04 -0.34517E-02 -0.39246E-02 1950 0.218E-01 0.177E-01
DAV: 3 -0.242875711878E+04 0.16402E-03 -0.21823E-03 2211 0.472E-02 0.149E-01
DAV: 4 -0.242875694047E+04 0.17831E-03 -0.19563E-03 2301 0.343E-02 0.101E-01
DAV: 5 -0.242875694174E+04 -0.12780E-05 -0.13567E-03 2184 0.357E-02 0.843E-02
DAV: 6 -0.242875685164E+04 0.90102E-04 -0.51546E-04 2085 0.219E-02 0.217E-02
DAV: 7 -0.242875685386E+04 -0.22153E-05 -0.63870E-05 1905 0.993E-03
226 F= -.24287569E+04 E0= -.24288391E+04 d E =-.278102E-02
trial-energy change: -0.002781 1 .order -0.002799 -0.004133 -0.001465
step: 0.5498(harm= 0.5498) dis= 0.01128 next Energy= -2428.757275 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875631406E+04 0.53758E-03 -0.52676E-01 1704 0.882E-01 0.171E-01
DAV: 2 -0.242875736671E+04 -0.10526E-02 -0.11977E-02 1959 0.121E-01 0.976E-02
DAV: 3 -0.242875731440E+04 0.52306E-04 -0.66024E-04 2211 0.263E-02 0.821E-02
DAV: 4 -0.242875726073E+04 0.53672E-04 -0.61249E-04 2265 0.194E-02 0.570E-02
DAV: 5 -0.242875725439E+04 0.63396E-05 -0.41712E-04 2130 0.204E-02 0.453E-02
DAV: 6 -0.242875722725E+04 0.27139E-04 -0.15303E-04 2022 0.124E-02 0.125E-02
DAV: 7 -0.242875722639E+04 0.85922E-06 -0.20198E-05 1392 0.627E-03
227 F= -.24287572E+04 E0= -.24288392E+04 d E =-.315355E-02
curvature: -4.15 expect dE=-0.326E-01 dE for cont linesearch -0.242E-06
trial: gam= 0.79121 g(F)= 0.784E-02 g(S)= 0.000E+00 ort =-0.101E-03 (trialstep = 0.394E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875697258E+04 0.25467E-03 -0.14412E+00 1704 0.146E+00 0.268E-01
DAV: 2 -0.242875972293E+04 -0.27503E-02 -0.31724E-02 1959 0.196E-01 0.152E-01
DAV: 3 -0.242875954456E+04 0.17836E-03 -0.10120E-03 2103 0.372E-02 0.110E-01
DAV: 4 -0.242875951136E+04 0.33203E-04 -0.12091E-03 2310 0.310E-02 0.996E-02
DAV: 5 -0.242875943712E+04 0.74245E-04 -0.11065E-03 2229 0.303E-02 0.545E-02
DAV: 6 -0.242875941416E+04 0.22960E-04 -0.33882E-04 2058 0.165E-02 0.229E-02
DAV: 7 -0.242875941072E+04 0.34344E-05 -0.41475E-05 1482 0.766E-03
228 F= -.24287594E+04 E0= -.24288414E+04 d E =-.218433E-02
trial-energy change: -0.002184 1 .order -0.002171 -0.003058 -0.001284
step: 0.6791(harm= 0.6791) dis= 0.01109 next Energy= -2428.759863 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875860251E+04 0.81165E-03 -0.75657E-01 1704 0.106E+00 0.197E-01
DAV: 2 -0.242876006251E+04 -0.14600E-02 -0.16783E-02 1968 0.143E-01 0.110E-01
DAV: 3 -0.242875996785E+04 0.94661E-04 -0.48692E-04 2085 0.273E-02 0.784E-02
DAV: 4 -0.242875994908E+04 0.18771E-04 -0.54507E-04 2265 0.227E-02 0.691E-02
DAV: 5 -0.242875990649E+04 0.42591E-04 -0.51885E-04 2184 0.224E-02 0.375E-02
DAV: 6 -0.242875989623E+04 0.10262E-04 -0.17364E-04 2031 0.119E-02 0.177E-02
DAV: 7 -0.242875989308E+04 0.31526E-05 -0.21530E-05 1230 0.577E-03
229 F= -.24287599E+04 E0= -.24288418E+04 d E =-.266668E-02
curvature: -5.15 expect dE=-0.377E-01 dE for cont linesearch -0.266E-06
trial: gam= 0.83703 g(F)= 0.731E-02 g(S)= 0.000E+00 ort = 0.780E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.900E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875976154E+04 0.13469E-03 -0.14409E+00 1704 0.146E+00 0.276E-01
DAV: 2 -0.242876254206E+04 -0.27805E-02 -0.31748E-02 1950 0.197E-01 0.152E-01
DAV: 3 -0.242876237138E+04 0.17068E-03 -0.82991E-04 2103 0.392E-02 0.111E-01
DAV: 4 -0.242876229455E+04 0.76834E-04 -0.59685E-04 2103 0.314E-02 0.816E-02
DAV: 5 -0.242876222355E+04 0.71000E-04 -0.49717E-04 2031 0.299E-02 0.292E-02
DAV: 6 -0.242876222599E+04 -0.24427E-05 -0.19405E-04 2013 0.133E-02 0.240E-02
DAV: 7 -0.242876222017E+04 0.58247E-05 -0.31066E-05 1149 0.611E-03
230 F= -.24287622E+04 E0= -.24288446E+04 d E =-.232709E-02
trial-energy change: -0.002327 1 .order -0.002304 -0.003328 -0.001280
step: 0.7328(harm= 0.7328) dis= 0.01028 next Energy= -2428.762597 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876165353E+04 0.57246E-03 -0.56362E-01 1704 0.914E-01 0.174E-01
DAV: 2 -0.242876275614E+04 -0.11026E-02 -0.12544E-02 1950 0.124E-01 0.957E-02
DAV: 3 -0.242876269017E+04 0.65968E-04 -0.36642E-04 2094 0.245E-02 0.700E-02
DAV: 4 -0.242876266092E+04 0.29251E-04 -0.31709E-04 2130 0.195E-02 0.536E-02
DAV: 5 -0.242876263380E+04 0.27119E-04 -0.25992E-04 2085 0.186E-02 0.233E-02
DAV: 6 -0.242876263209E+04 0.17076E-05 -0.88092E-05 1824 0.905E-03
231 F= -.24287626E+04 E0= -.24288455E+04 d E =-.273902E-02
curvature: -4.47 expect dE=-0.358E-01 dE for cont linesearch -0.100E-07
trial: gam= 1.11401 g(F)= 0.801E-02 g(S)= 0.000E+00 ort =-0.142E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876259275E+04 0.41044E-04 -0.13295E+00 1704 0.140E+00 0.265E-01
DAV: 2 -0.242876519584E+04 -0.26031E-02 -0.29739E-02 1959 0.191E-01 0.157E-01
DAV: 3 -0.242876505835E+04 0.13749E-03 -0.14254E-03 2121 0.459E-02 0.124E-01
DAV: 4 -0.242876491205E+04 0.14630E-03 -0.81751E-04 2139 0.323E-02 0.827E-02
DAV: 5 -0.242876492896E+04 -0.16916E-04 -0.12873E-03 2238 0.316E-02 0.847E-02
DAV: 6 -0.242876485053E+04 0.78430E-04 -0.59456E-04 2247 0.187E-02 0.218E-02
DAV: 7 -0.242876485409E+04 -0.35631E-05 -0.49815E-05 1689 0.833E-03
232 F= -.24287649E+04 E0= -.24288477E+04 d E =-.222200E-02
trial-energy change: -0.002222 1 .order -0.002204 -0.003049 -0.001358
step: 0.6878(harm= 0.6878) dis= 0.01053 next Energy= -2428.765381 (dE=-0.275E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876392777E+04 0.92276E-03 -0.85790E-01 1704 0.113E+00 0.214E-01
DAV: 2 -0.242876561987E+04 -0.16921E-02 -0.19297E-02 1959 0.154E-01 0.126E-01
DAV: 3 -0.242876552444E+04 0.95429E-04 -0.86916E-04 2121 0.367E-02 0.982E-02
DAV: 4 -0.242876542986E+04 0.94584E-04 -0.48906E-04 2121 0.262E-02 0.656E-02
DAV: 5 -0.242876543127E+04 -0.14159E-05 -0.77672E-04 2229 0.264E-02 0.668E-02
DAV: 6 -0.242876538192E+04 0.49356E-04 -0.38831E-04 2229 0.153E-02 0.184E-02
DAV: 7 -0.242876538247E+04 -0.54730E-06 -0.32747E-05 1545 0.712E-03
233 F= -.24287654E+04 E0= -.24288482E+04 d E =-.275037E-02
curvature: -5.15 expect dE=-0.384E-01 dE for cont linesearch -0.779E-08
trial: gam= 0.92992 g(F)= 0.745E-02 g(S)= 0.000E+00 ort =-0.135E-04 (trialstep = 0.443E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876466271E+04 0.71920E-03 -0.17199E+00 1704 0.159E+00 0.300E-01
DAV: 2 -0.242876797104E+04 -0.33083E-02 -0.37810E-02 1959 0.214E-01 0.162E-01
DAV: 3 -0.242876772551E+04 0.24553E-03 -0.80514E-04 2094 0.358E-02 0.106E-01
DAV: 4 -0.242876778206E+04 -0.56551E-04 -0.19579E-03 2337 0.384E-02 0.125E-01
DAV: 5 -0.242876761758E+04 0.16448E-03 -0.13712E-03 2364 0.297E-02 0.395E-02
DAV: 6 -0.242876762188E+04 -0.43026E-05 -0.17603E-04 1959 0.138E-02 0.225E-02
DAV: 7 -0.242876761738E+04 0.45054E-05 -0.33136E-05 1455 0.763E-03
234 F= -.24287676E+04 E0= -.24288502E+04 d E =-.223491E-02
trial-energy change: -0.002235 1 .order -0.002205 -0.003293 -0.001117
step: 0.6699(harm= 0.6699) dis= 0.00980 next Energy= -2428.767874 (dE=-0.249E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876713123E+04 0.49066E-03 -0.45290E-01 1704 0.818E-01 0.156E-01
DAV: 2 -0.242876801202E+04 -0.88079E-03 -0.10019E-02 1959 0.110E-01 0.829E-02
DAV: 3 -0.242876794624E+04 0.65775E-04 -0.18382E-04 2094 0.191E-02 0.535E-02
DAV: 4 -0.242876794805E+04 -0.18038E-05 -0.25510E-04 2202 0.200E-02 0.487E-02
DAV: 5 -0.242876791254E+04 0.35511E-04 -0.17263E-04 2085 0.154E-02 0.153E-02
DAV: 6 -0.242876791203E+04 0.50712E-06 -0.38279E-05 1572 0.704E-03
235 F= -.24287679E+04 E0= -.24288500E+04 d E =-.252957E-02
curvature: -4.99 expect dE=-0.388E-01 dE for cont linesearch -0.882E-07
trial: gam= 1.00889 g(F)= 0.776E-02 g(S)= 0.000E+00 ort = 0.443E-04 (trialstep = 0.448E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876729976E+04 0.61278E-03 -0.18363E+00 1704 0.165E+00 0.303E-01
DAV: 2 -0.242877076221E+04 -0.34624E-02 -0.39969E-02 1950 0.221E-01 0.177E-01
DAV: 3 -0.242877062217E+04 0.14004E-03 -0.24368E-03 2238 0.461E-02 0.159E-01
DAV: 4 -0.242877047849E+04 0.14367E-03 -0.28871E-03 2364 0.369E-02 0.118E-01
DAV: 5 -0.242877037847E+04 0.10002E-03 -0.11018E-03 2076 0.355E-02 0.399E-02
DAV: 6 -0.242877037172E+04 0.67536E-05 -0.29659E-04 2022 0.179E-02 0.220E-02
DAV: 7 -0.242877036721E+04 0.45139E-05 -0.35017E-05 1680 0.798E-03
236 F= -.24287704E+04 E0= -.24288533E+04 d E =-.245518E-02
trial-energy change: -0.002455 1 .order -0.002434 -0.003500 -0.001368
step: 0.7363(harm= 0.7363) dis= 0.01116 next Energy= -2428.770785 (dE=-0.287E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876950418E+04 0.86754E-03 -0.75701E-01 1704 0.106E+00 0.196E-01
DAV: 2 -0.242877095265E+04 -0.14485E-02 -0.16589E-02 1950 0.142E-01 0.112E-01
DAV: 3 -0.242877088567E+04 0.66972E-04 -0.86592E-04 2229 0.286E-02 0.954E-02
DAV: 4 -0.242877084582E+04 0.39850E-04 -0.11102E-03 2364 0.236E-02 0.788E-02
DAV: 5 -0.242877080353E+04 0.42295E-04 -0.50612E-04 2130 0.232E-02 0.329E-02
DAV: 6 -0.242877079476E+04 0.87668E-05 -0.11906E-04 2067 0.125E-02 0.152E-02
DAV: 7 -0.242877079231E+04 0.24507E-05 -0.18142E-05 1221 0.563E-03
237 F= -.24287708E+04 E0= -.24288544E+04 d E =-.288028E-02
curvature: -5.70 expect dE=-0.485E-01 dE for cont linesearch -0.860E-06
trial: gam= 1.11915 g(F)= 0.851E-02 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.383E+00)
search vector abs. value= 0.159E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877025559E+04 0.53917E-03 -0.17768E+00 1704 0.162E+00 0.293E-01
DAV: 2 -0.242877360062E+04 -0.33450E-02 -0.38194E-02 1941 0.215E-01 0.164E-01
DAV: 3 -0.242877338426E+04 0.21636E-03 -0.96047E-04 2085 0.367E-02 0.112E-01
DAV: 4 -0.242877341831E+04 -0.34048E-04 -0.17228E-03 2373 0.362E-02 0.124E-01
DAV: 5 -0.242877327729E+04 0.14102E-03 -0.14314E-03 2310 0.318E-02 0.524E-02
DAV: 6 -0.242877326403E+04 0.13263E-04 -0.27602E-04 2031 0.162E-02 0.227E-02
DAV: 7 -0.242877326074E+04 0.32915E-05 -0.42183E-05 1518 0.788E-03
238 F= -.24287733E+04 E0= -.24288569E+04 d E =-.246842E-02
trial-energy change: -0.002468 1 .order -0.002436 -0.003202 -0.001671
step: 0.8012(harm= 0.8012) dis= 0.01353 next Energy= -2428.774140 (dE=-0.335E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877060750E+04 0.26565E-02 -0.21144E+00 1704 0.177E+00 0.322E-01
DAV: 2 -0.242877460169E+04 -0.39942E-02 -0.45577E-02 1941 0.235E-01 0.178E-01
DAV: 3 -0.242877434110E+04 0.26059E-03 -0.10704E-03 2076 0.401E-02 0.120E-01
DAV: 4 -0.242877437448E+04 -0.33373E-04 -0.17740E-03 2346 0.398E-02 0.129E-01
DAV: 5 -0.242877421362E+04 0.16086E-03 -0.15640E-03 2283 0.341E-02 0.571E-02
DAV: 6 -0.242877419708E+04 0.16541E-04 -0.33312E-04 2058 0.173E-02 0.260E-02
DAV: 7 -0.242877419153E+04 0.55410E-05 -0.50473E-05 1617 0.872E-03
239 F= -.24287742E+04 E0= -.24288578E+04 d E =-.339922E-02
curvature: -7.64 expect dE=-0.827E-01 dE for cont linesearch -0.544E-07
trial: gam= 1.22295 g(F)= 0.108E-01 g(S)= 0.000E+00 ort = 0.337E-04 (trialstep = 0.298E+00)
search vector abs. value= 0.249E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877372789E+04 0.46919E-03 -0.17285E+00 1704 0.160E+00 0.293E-01
DAV: 2 -0.242877702629E+04 -0.32984E-02 -0.37702E-02 1932 0.214E-01 0.164E-01
DAV: 3 -0.242877685501E+04 0.17129E-03 -0.14874E-03 2184 0.402E-02 0.130E-01
DAV: 4 -0.242877681841E+04 0.36596E-04 -0.19756E-03 2454 0.358E-02 0.127E-01
DAV: 5 -0.242877668677E+04 0.13164E-03 -0.14326E-03 2121 0.344E-02 0.423E-02
DAV: 6 -0.242877668545E+04 0.13185E-05 -0.25178E-04 2013 0.169E-02 0.231E-02
DAV: 7 -0.242877668016E+04 0.52856E-05 -0.33213E-05 1437 0.736E-03
240 F= -.24287767E+04 E0= -.24288596E+04 d E =-.248863E-02
trial-energy change: -0.002489 1 .order -0.002454 -0.003243 -0.001664
step: 0.6130(harm= 0.6130) dis= 0.01306 next Energy= -2428.777522 (dE=-0.333E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877433737E+04 0.23481E-02 -0.19196E+00 1704 0.168E+00 0.309E-01
DAV: 2 -0.242877798124E+04 -0.36439E-02 -0.41842E-02 1950 0.226E-01 0.173E-01
DAV: 3 -0.242877775998E+04 0.22126E-03 -0.14167E-03 2130 0.421E-02 0.130E-01
DAV: 4 -0.242877774701E+04 0.12978E-04 -0.20962E-03 2463 0.390E-02 0.138E-01
DAV: 5 -0.242877756646E+04 0.18054E-03 -0.17518E-03 2193 0.381E-02 0.496E-02
DAV: 6 -0.242877755894E+04 0.75225E-05 -0.32506E-04 2022 0.195E-02 0.264E-02
DAV: 7 -0.242877755005E+04 0.88949E-05 -0.48780E-05 1896 0.888E-03
241 F= -.24287776E+04 E0= -.24288593E+04 d E =-.335851E-02
curvature: -7.03 expect dE=-0.672E-01 dE for cont linesearch -0.108E-06
trial: gam= 0.87829 g(F)= 0.956E-02 g(S)= 0.000E+00 ort = 0.620E-04 (trialstep = 0.361E+00)
search vector abs. value= 0.202E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877680298E+04 0.75596E-03 -0.19683E+00 1704 0.170E+00 0.309E-01
DAV: 2 -0.242878055086E+04 -0.37479E-02 -0.42481E-02 1941 0.227E-01 0.180E-01
DAV: 3 -0.242878036987E+04 0.18099E-03 -0.15560E-03 2112 0.466E-02 0.143E-01
DAV: 4 -0.242878025553E+04 0.11434E-03 -0.16375E-03 2310 0.395E-02 0.116E-01
DAV: 5 -0.242878021434E+04 0.41192E-04 -0.18708E-03 2202 0.378E-02 0.827E-02
DAV: 6 -0.242878014072E+04 0.73626E-04 -0.52834E-04 2085 0.203E-02 0.250E-02
DAV: 7 -0.242878014039E+04 0.32144E-06 -0.58654E-05 1869 0.952E-03
242 F= -.24287801E+04 E0= -.24288623E+04 d E =-.259035E-02
trial-energy change: -0.002590 1 .order -0.002614 -0.003475 -0.001754
step: 0.7296(harm= 0.7296) dis= 0.01368 next Energy= -2428.781057 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877747324E+04 0.26675E-02 -0.20436E+00 1704 0.174E+00 0.316E-01
DAV: 2 -0.242878137507E+04 -0.39018E-02 -0.44151E-02 1950 0.232E-01 0.183E-01
DAV: 3 -0.242878118614E+04 0.18893E-03 -0.15710E-03 2130 0.468E-02 0.145E-01
DAV: 4 -0.242878107929E+04 0.10685E-03 -0.17165E-03 2310 0.404E-02 0.120E-01
DAV: 5 -0.242878102142E+04 0.57878E-04 -0.18409E-03 2184 0.385E-02 0.782E-02
DAV: 6 -0.242878095844E+04 0.62979E-04 -0.48362E-04 2058 0.199E-02 0.254E-02
DAV: 7 -0.242878095675E+04 0.16864E-05 -0.55711E-05 1833 0.943E-03
243 F= -.24287810E+04 E0= -.24288639E+04 d E =-.340671E-02
curvature: -7.66 expect dE=-0.808E-01 dE for cont linesearch -0.417E-05
trial: gam= 1.13553 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.331E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.270E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877984266E+04 0.11158E-02 -0.21309E+00 1704 0.177E+00 0.320E-01
DAV: 2 -0.242878387163E+04 -0.40290E-02 -0.46230E-02 1941 0.236E-01 0.187E-01
DAV: 3 -0.242878364614E+04 0.22549E-03 -0.16204E-03 2103 0.472E-02 0.138E-01
DAV: 4 -0.242878355303E+04 0.93111E-04 -0.13568E-03 2274 0.400E-02 0.113E-01
DAV: 5 -0.242878350595E+04 0.47073E-04 -0.18245E-03 2220 0.393E-02 0.880E-02
DAV: 6 -0.242878342427E+04 0.81679E-04 -0.72667E-04 2175 0.213E-02 0.267E-02
DAV: 7 -0.242878342529E+04 -0.10149E-05 -0.66095E-05 1887 0.942E-03
244 F= -.24287834E+04 E0= -.24288670E+04 d E =-.246854E-02
trial-energy change: -0.002469 1 .order -0.002486 -0.003304 -0.001669
step: 0.6570(harm= 0.6570) dis= 0.01425 next Energy= -2428.784295 (dE=-0.334E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878056667E+04 0.28576E-02 -0.22209E+00 1704 0.181E+00 0.328E-01
DAV: 2 -0.242878476833E+04 -0.42017E-02 -0.48294E-02 1950 0.242E-01 0.191E-01
DAV: 3 -0.242878452696E+04 0.24137E-03 -0.16677E-03 2103 0.490E-02 0.140E-01
DAV: 4 -0.242878441712E+04 0.10983E-03 -0.13143E-03 2238 0.412E-02 0.112E-01
DAV: 5 -0.242878435547E+04 0.61654E-04 -0.17520E-03 2184 0.414E-02 0.885E-02
DAV: 6 -0.242878427168E+04 0.83786E-04 -0.75294E-04 2193 0.223E-02 0.284E-02
DAV: 7 -0.242878426954E+04 0.21420E-05 -0.69636E-05 1941 0.100E-02
245 F= -.24287843E+04 E0= -.24288686E+04 d E =-.331279E-02
curvature: -8.74 expect dE=-0.922E-01 dE for cont linesearch -0.108E-05
trial: gam= 0.84826 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.183E-03 (trialstep = 0.392E+00)
search vector abs. value= 0.205E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878285215E+04 0.14195E-02 -0.24655E+00 1704 0.191E+00 0.363E-01
DAV: 2 -0.242878756169E+04 -0.47095E-02 -0.53808E-02 1950 0.257E-01 0.193E-01
DAV: 3 -0.242878721815E+04 0.34354E-03 -0.94605E-04 2067 0.427E-02 0.124E-01
DAV: 4 -0.242878723562E+04 -0.17468E-04 -0.10084E-03 2229 0.444E-02 0.108E-01
DAV: 5 -0.242878706536E+04 0.17026E-03 -0.67631E-04 2076 0.331E-02 0.301E-02
DAV: 6 -0.242878706691E+04 -0.15427E-05 -0.16164E-04 1995 0.140E-02 0.237E-02
DAV: 7 -0.242878706086E+04 0.60515E-05 -0.33955E-05 1518 0.783E-03
246 F= -.24287871E+04 E0= -.24288706E+04 d E =-.279131E-02
trial-energy change: -0.002791 1 .order -0.002794 -0.004194 -0.001394
step: 0.5866(harm= 0.5866) dis= 0.01121 next Energy= -2428.787411 (dE=-0.314E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878634274E+04 0.72417E-03 -0.61179E-01 1704 0.952E-01 0.183E-01
DAV: 2 -0.242878750772E+04 -0.11650E-02 -0.13373E-02 1959 0.128E-01 0.964E-02
DAV: 3 -0.242878742186E+04 0.85852E-04 -0.30774E-04 2085 0.233E-02 0.660E-02
DAV: 4 -0.242878743867E+04 -0.16802E-04 -0.59811E-04 2400 0.241E-02 0.813E-02
DAV: 5 -0.242878736003E+04 0.78632E-04 -0.54520E-04 2220 0.219E-02 0.259E-02
DAV: 6 -0.242878736018E+04 -0.15064E-06 -0.98644E-05 2004 0.108E-02
247 F= -.24287874E+04 E0= -.24288701E+04 d E =-.309064E-02
curvature: -5.62 expect dE=-0.535E-01 dE for cont linesearch -0.149E-05
trial: gam= 0.96147 g(F)= 0.952E-02 g(S)= 0.000E+00 ort =-0.233E-03 (trialstep = 0.431E+00)
search vector abs. value= 0.199E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878564785E+04 0.17122E-02 -0.27410E+00 1704 0.201E+00 0.371E-01
DAV: 2 -0.242879074267E+04 -0.50948E-02 -0.59071E-02 1959 0.268E-01 0.214E-01
DAV: 3 -0.242879041378E+04 0.32890E-03 -0.21423E-03 2094 0.537E-02 0.153E-01
DAV: 4 -0.242879026348E+04 0.15029E-03 -0.14865E-03 2157 0.424E-02 0.113E-01
DAV: 5 -0.242879018892E+04 0.74563E-04 -0.15565E-03 2130 0.403E-02 0.752E-02
DAV: 6 -0.242879014002E+04 0.48904E-04 -0.70246E-04 2157 0.218E-02 0.335E-02
DAV: 7 -0.242879013440E+04 0.56125E-05 -0.88685E-05 1905 0.968E-03
248 F= -.24287901E+04 E0= -.24288730E+04 d E =-.277422E-02
trial-energy change: -0.002774 1 .order -0.002773 -0.004004 -0.001543
step: 0.7004(harm= 0.7004) dis= 0.01270 next Energy= -2428.790617 (dE=-0.326E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878879657E+04 0.13434E-02 -0.10783E+00 1704 0.126E+00 0.235E-01
DAV: 2 -0.242879084133E+04 -0.20448E-02 -0.23456E-02 1968 0.169E-01 0.134E-01
DAV: 3 -0.242879071445E+04 0.12688E-03 -0.74291E-04 2094 0.339E-02 0.951E-02
DAV: 4 -0.242879065515E+04 0.59305E-04 -0.46954E-04 2103 0.270E-02 0.678E-02
DAV: 5 -0.242879061483E+04 0.40314E-04 -0.39873E-04 2058 0.250E-02 0.292E-02
DAV: 6 -0.242879060751E+04 0.73269E-05 -0.15816E-04 2022 0.119E-02 0.168E-02
DAV: 7 -0.242879060437E+04 0.31382E-05 -0.20384E-05 1131 0.580E-03
249 F= -.24287906E+04 E0= -.24288736E+04 d E =-.324418E-02
curvature: -7.49 expect dE=-0.749E-01 dE for cont linesearch -0.134E-06
trial: gam= 0.94722 g(F)= 0.100E-01 g(S)= 0.000E+00 ort =-0.595E-04 (trialstep = 0.485E+00)
search vector abs. value= 0.188E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878821641E+04 0.23911E-02 -0.32424E+00 1704 0.219E+00 0.410E-01
DAV: 2 -0.242879436482E+04 -0.61484E-02 -0.70603E-02 1968 0.294E-01 0.245E-01
DAV: 3 -0.242879419489E+04 0.16992E-03 -0.57238E-03 2301 0.719E-02 0.231E-01
DAV: 4 -0.242879369772E+04 0.49717E-03 -0.40345E-03 2337 0.532E-02 0.137E-01
DAV: 5 -0.242879362458E+04 0.73136E-04 -0.20971E-03 2094 0.498E-02 0.708E-02
DAV: 6 -0.242879357458E+04 0.49996E-04 -0.57470E-04 2058 0.248E-02 0.325E-02
DAV: 7 -0.242879356336E+04 0.11221E-04 -0.75311E-05 1968 0.114E-02 0.213E-02
DAV: 8 -0.242879355145E+04 0.11913E-04 -0.38987E-05 1824 0.111E-02 0.109E-02
DAV: 9 -0.242879354674E+04 0.47102E-05 -0.14334E-05 1374 0.676E-03
250 F= -.24287935E+04 E0= -.24288775E+04 d E =-.294237E-02
trial-energy change: -0.002942 1 .order -0.002939 -0.004819 -0.001058
step: 0.6208(harm= 0.6208) dis= 0.01084 next Energy= -2428.793692 (dE=-0.309E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879326998E+04 0.28147E-03 -0.25659E-01 1704 0.615E-01 0.115E-01
DAV: 2 -0.242879374103E+04 -0.47105E-03 -0.55411E-03 1977 0.828E-02 0.673E-02
DAV: 3 -0.242879371478E+04 0.26249E-04 -0.30902E-04 2247 0.201E-02 0.600E-02
DAV: 4 -0.242879368367E+04 0.31116E-04 -0.30697E-04 2175 0.155E-02 0.423E-02
DAV: 5 -0.242879366148E+04 0.22190E-04 -0.20028E-04 2058 0.172E-02 0.250E-02
DAV: 6 -0.242879365242E+04 0.90592E-05 -0.75152E-05 1995 0.938E-03
251 F= -.24287937E+04 E0= -.24288782E+04 d E =-.304805E-02
curvature: -5.88 expect dE=-0.579E-01 dE for cont linesearch -0.173E-05
trial: gam= 1.00123 g(F)= 0.985E-02 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.486E+00)
search vector abs. value= 0.198E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879052706E+04 0.31344E-02 -0.34993E+00 1704 0.227E+00 0.422E-01
DAV: 2 -0.242879730586E+04 -0.67788E-02 -0.77869E-02 1959 0.307E-01 0.273E-01
DAV: 3 -0.242879723611E+04 0.69749E-04 -0.11132E-02 2346 0.776E-02 0.273E-01
DAV: 4 -0.242879645222E+04 0.78389E-03 -0.47111E-03 2355 0.537E-02 0.128E-01
DAV: 5 -0.242879643536E+04 0.16858E-04 -0.13993E-03 2022 0.478E-02 0.604E-02
DAV: 6 -0.242879639734E+04 0.38018E-04 -0.39403E-04 2067 0.235E-02 0.309E-02
DAV: 7 -0.242879638528E+04 0.12067E-04 -0.57657E-05 1959 0.110E-02 0.190E-02
DAV: 8 -0.242879638059E+04 0.46841E-05 -0.39692E-05 1806 0.890E-03
252 F= -.24287964E+04 E0= -.24288796E+04 d E =-.272818E-02
trial-energy change: -0.002728 1 .order -0.002726 -0.004674 -0.000777
step: 0.5834(harm= 0.5834) dis= 0.01049 next Energy= -2428.796456 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879619963E+04 0.18565E-03 -0.13923E-01 1704 0.454E-01 0.854E-02
DAV: 2 -0.242879647149E+04 -0.27186E-03 -0.31291E-03 1959 0.618E-02 0.556E-02
DAV: 3 -0.242879646728E+04 0.42130E-05 -0.43033E-04 2229 0.164E-02 0.575E-02
DAV: 4 -0.242879643246E+04 0.34819E-04 -0.22747E-04 1707 0.115E-02 0.267E-02
DAV: 5 -0.242879642509E+04 0.73679E-05 -0.63147E-05 1932 0.121E-02
253 F= -.24287964E+04 E0= -.24288791E+04 d E =-.277267E-02
curvature: -6.02 expect dE=-0.516E-01 dE for cont linesearch -0.356E-05
trial: gam= 0.83403 g(F)= 0.858E-02 g(S)= 0.000E+00 ort =-0.342E-03 (trialstep = 0.506E+00)
search vector abs. value= 0.146E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879434924E+04 0.20832E-02 -0.27437E+00 1704 0.201E+00 0.386E-01
DAV: 2 -0.242879947515E+04 -0.51259E-02 -0.59637E-02 1959 0.270E-01 0.211E-01
DAV: 3 -0.242879910222E+04 0.37293E-03 -0.22455E-03 2085 0.508E-02 0.144E-01
DAV: 4 -0.242879901677E+04 0.85452E-04 -0.22933E-03 2238 0.453E-02 0.120E-01
DAV: 5 -0.242879888784E+04 0.12893E-03 -0.17248E-03 2175 0.404E-02 0.652E-02
DAV: 6 -0.242879885387E+04 0.33970E-04 -0.49130E-04 2076 0.205E-02 0.318E-02
DAV: 7 -0.242879884561E+04 0.82574E-05 -0.63993E-05 1923 0.103E-02
254 F= -.24287988E+04 E0= -.24288814E+04 d E =-.242052E-02
trial-energy change: -0.002421 1 .order -0.002418 -0.004194 -0.000643
step: 0.5973(harm= 0.5973) dis= 0.00898 next Energy= -2428.798901 (dE=-0.248E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879873534E+04 0.11853E-03 -0.90206E-02 1716 0.365E-01 0.747E-02
DAV: 2 -0.242879891324E+04 -0.17790E-03 -0.20551E-03 1977 0.505E-02 0.400E-02
DAV: 3 -0.242879890169E+04 0.11547E-04 -0.77754E-05 1842 0.121E-02 0.311E-02
DAV: 4 -0.242879889330E+04 0.83862E-05 -0.74828E-05 1464 0.998E-03
255 F= -.24287989E+04 E0= -.24288814E+04 d E =-.246822E-02
curvature: -5.25 expect dE=-0.391E-01 dE for cont linesearch -0.613E-05
trial: gam= 0.81331 g(F)= 0.745E-02 g(S)= 0.000E+00 ort = 0.413E-03 (trialstep = 0.524E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879788146E+04 0.10202E-02 -0.20822E+00 1704 0.175E+00 0.335E-01
DAV: 2 -0.242880169657E+04 -0.38151E-02 -0.45018E-02 1977 0.236E-01 0.190E-01
DAV: 3 -0.242880149521E+04 0.20136E-03 -0.25630E-03 2229 0.486E-02 0.162E-01
DAV: 4 -0.242880138188E+04 0.11333E-03 -0.34612E-03 2454 0.406E-02 0.135E-01
DAV: 5 -0.242880121406E+04 0.16782E-03 -0.11370E-03 2067 0.387E-02 0.422E-02
DAV: 6 -0.242880121297E+04 0.10859E-05 -0.28574E-04 2049 0.197E-02 0.268E-02
DAV: 7 -0.242880120232E+04 0.10650E-04 -0.44816E-05 1842 0.954E-03 0.169E-02
DAV: 8 -0.242880119498E+04 0.73436E-05 -0.19229E-05 1392 0.767E-03
256 F= -.24288012E+04 E0= -.24288851E+04 d E =-.230168E-02
trial-energy change: -0.002302 1 .order -0.002359 -0.004078 -0.000639
step: 0.6347(harm= 0.6214) dis= 0.00804 next Energy= -2428.801262 (dE=-0.237E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880108572E+04 0.11660E-03 -0.93291E-02 1716 0.371E-01 0.715E-02
DAV: 2 -0.242880125404E+04 -0.16832E-03 -0.20605E-03 2022 0.509E-02 0.392E-02
DAV: 3 -0.242880123534E+04 0.18705E-04 -0.64852E-05 1977 0.111E-02 0.270E-02
DAV: 4 -0.242880123343E+04 0.19048E-05 -0.13074E-04 1617 0.111E-02 0.343E-02
DAV: 5 -0.242880121216E+04 0.21275E-04 -0.84415E-05 1608 0.108E-02 0.870E-03
DAV: 6 -0.242880121048E+04 0.16719E-05 -0.22455E-05 1536 0.649E-03
257 F= -.24288012E+04 E0= -.24288858E+04 d E =-.231718E-02
curvature: -4.10 expect dE=-0.321E-01 dE for cont linesearch -0.365E-05
trial: gam= 1.11237 g(F)= 0.782E-02 g(S)= 0.000E+00 ort =-0.305E-03 (trialstep = 0.418E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880034977E+04 0.86238E-03 -0.17706E+00 1704 0.161E+00 0.294E-01
DAV: 2 -0.242880363035E+04 -0.32806E-02 -0.38009E-02 1959 0.215E-01 0.167E-01
DAV: 3 -0.242880340634E+04 0.22401E-03 -0.11755E-03 2121 0.383E-02 0.118E-01
DAV: 4 -0.242880346922E+04 -0.62881E-04 -0.26885E-03 2409 0.383E-02 0.141E-01
DAV: 5 -0.242880326095E+04 0.20827E-03 -0.13780E-03 2265 0.338E-02 0.337E-02
DAV: 6 -0.242880327481E+04 -0.13855E-04 -0.25460E-04 2004 0.156E-02 0.213E-02
DAV: 7 -0.242880327040E+04 0.44045E-05 -0.28837E-05 1401 0.729E-03
258 F= -.24288033E+04 E0= -.24288877E+04 d E =-.205992E-02
trial-energy change: -0.002060 1 .order -0.002049 -0.003130 -0.000969
step: 0.6058(harm= 0.6058) dis= 0.00860 next Energy= -2428.803477 (dE=-0.227E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880289550E+04 0.37931E-03 -0.35627E-01 1704 0.724E-01 0.134E-01
DAV: 2 -0.242880357281E+04 -0.67732E-03 -0.77685E-03 1959 0.971E-02 0.753E-02
DAV: 3 -0.242880352982E+04 0.42996E-04 -0.24405E-04 2139 0.174E-02 0.534E-02
DAV: 4 -0.242880353793E+04 -0.81120E-05 -0.48977E-04 2238 0.168E-02 0.606E-02
DAV: 5 -0.242880350403E+04 0.33897E-04 -0.29732E-04 2148 0.151E-02 0.211E-02
DAV: 6 -0.242880350278E+04 0.12562E-05 -0.49772E-05 1554 0.750E-03
259 F= -.24288035E+04 E0= -.24288876E+04 d E =-.229229E-02
curvature: -5.53 expect dE=-0.444E-01 dE for cont linesearch -0.493E-08
trial: gam= 0.87685 g(F)= 0.802E-02 g(S)= 0.000E+00 ort = 0.110E-04 (trialstep = 0.456E+00)
search vector abs. value= 0.113E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880286890E+04 0.63514E-03 -0.17870E+00 1704 0.163E+00 0.323E-01
DAV: 2 -0.242880621411E+04 -0.33452E-02 -0.39545E-02 1959 0.221E-01 0.175E-01
DAV: 3 -0.242880598275E+04 0.23136E-03 -0.18727E-03 2175 0.464E-02 0.136E-01
DAV: 4 -0.242880587052E+04 0.11224E-03 -0.20481E-03 2301 0.367E-02 0.113E-01
DAV: 5 -0.242880577451E+04 0.96002E-04 -0.13129E-03 2256 0.382E-02 0.725E-02
DAV: 6 -0.242880571453E+04 0.59984E-04 -0.42752E-04 2049 0.230E-02 0.263E-02
DAV: 7 -0.242880570771E+04 0.68145E-05 -0.82723E-05 2004 0.110E-02
260 F= -.24288057E+04 E0= -.24288890E+04 d E =-.220494E-02
trial-energy change: -0.002205 1 .order -0.002222 -0.003662 -0.000782
step: 0.5796(harm= 0.5796) dis= 0.00724 next Energy= -2428.805831 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880557096E+04 0.14357E-03 -0.13213E-01 1716 0.442E-01 0.911E-02
DAV: 2 -0.242880581637E+04 -0.24541E-03 -0.30178E-03 2004 0.615E-02 0.484E-02
DAV: 3 -0.242880579013E+04 0.26238E-04 -0.13801E-04 2085 0.151E-02 0.373E-02
DAV: 4 -0.242880577634E+04 0.13789E-04 -0.15408E-04 1842 0.116E-02 0.314E-02
DAV: 5 -0.242880575524E+04 0.21100E-04 -0.99955E-05 1779 0.142E-02 0.203E-02
DAV: 6 -0.242880574758E+04 0.76623E-05 -0.46261E-05 1761 0.842E-03
261 F= -.24288057E+04 E0= -.24288884E+04 d E =-.224481E-02
curvature: -4.08 expect dE=-0.290E-01 dE for cont linesearch -0.185E-05
trial: gam= 0.93991 g(F)= 0.711E-02 g(S)= 0.000E+00 ort =-0.226E-03 (trialstep = 0.481E+00)
search vector abs. value= 0.107E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880469694E+04 0.10583E-02 -0.18484E+00 1704 0.165E+00 0.310E-01
DAV: 2 -0.242880815094E+04 -0.34540E-02 -0.40156E-02 1968 0.223E-01 0.175E-01
DAV: 3 -0.242880791201E+04 0.23894E-03 -0.11697E-03 2094 0.432E-02 0.122E-01
DAV: 4 -0.242880783195E+04 0.80050E-04 -0.87037E-04 2112 0.360E-02 0.940E-02
DAV: 5 -0.242880773553E+04 0.96427E-04 -0.64649E-04 2031 0.312E-02 0.281E-02
DAV: 6 -0.242880773418E+04 0.13439E-05 -0.15287E-04 2013 0.138E-02 0.200E-02
DAV: 7 -0.242880772989E+04 0.42924E-05 -0.23666E-05 1320 0.719E-03
262 F= -.24288077E+04 E0= -.24288912E+04 d E =-.198231E-02
trial-energy change: -0.001982 1 .order -0.001969 -0.003313 -0.000625
step: 0.5923(harm= 0.5923) dis= 0.00727 next Energy= -2428.807789 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880762382E+04 0.11037E-03 -0.99993E-02 1716 0.384E-01 0.739E-02
DAV: 2 -0.242880781647E+04 -0.19266E-03 -0.22248E-03 1986 0.524E-02 0.406E-02
DAV: 3 -0.242880780341E+04 0.13063E-04 -0.66601E-05 1833 0.104E-02 0.283E-02
DAV: 4 -0.242880779886E+04 0.45495E-05 -0.57081E-05 1410 0.900E-03
263 F= -.24288078E+04 E0= -.24288916E+04 d E =-.205128E-02
curvature: -4.58 expect dE=-0.324E-01 dE for cont linesearch -0.198E-05
trial: gam= 0.89534 g(F)= 0.708E-02 g(S)= 0.000E+00 ort = 0.215E-03 (trialstep = 0.503E+00)
search vector abs. value= 0.929E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880683165E+04 0.97177E-03 -0.17898E+00 1704 0.162E+00 0.313E-01
DAV: 2 -0.242881018730E+04 -0.33557E-02 -0.39558E-02 1968 0.220E-01 0.186E-01
DAV: 3 -0.242881007011E+04 0.11719E-03 -0.37567E-03 2256 0.532E-02 0.176E-01
DAV: 4 -0.242880978839E+04 0.28172E-03 -0.24750E-03 2328 0.379E-02 0.104E-01
DAV: 5 -0.242880976488E+04 0.23512E-04 -0.10675E-03 2094 0.368E-02 0.627E-02
DAV: 6 -0.242880971187E+04 0.53004E-04 -0.34057E-04 2067 0.212E-02 0.220E-02
DAV: 7 -0.242880970916E+04 0.27142E-05 -0.56495E-05 1869 0.903E-03
264 F= -.24288097E+04 E0= -.24288936E+04 d E =-.191030E-02
trial-energy change: -0.001910 1 .order -0.001979 -0.003658 -0.000300
step: 0.5549(harm= 0.5478) dis= 0.00622 next Energy= -2428.809725 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880968202E+04 0.29856E-04 -0.19340E-02 1734 0.169E-01 0.365E-02
DAV: 2 -0.242880972201E+04 -0.39994E-04 -0.47811E-04 2022 0.243E-02 0.210E-02
DAV: 3 -0.242880971980E+04 0.22149E-05 -0.48727E-05 1374 0.701E-03
265 F= -.24288097E+04 E0= -.24288937E+04 d E =-.192093E-02
curvature: -3.41 expect dE=-0.214E-01 dE for cont linesearch -0.105E-05
trial: gam= 0.85915 g(F)= 0.628E-02 g(S)= 0.000E+00 ort = 0.169E-03 (trialstep = 0.513E+00)
search vector abs. value= 0.751E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880924048E+04 0.48153E-03 -0.15019E+00 1704 0.149E+00 0.292E-01
DAV: 2 -0.242881209087E+04 -0.28504E-02 -0.33494E-02 1968 0.202E-01 0.183E-01
DAV: 3 -0.242881204925E+04 0.41623E-04 -0.47256E-03 2364 0.520E-02 0.187E-01
DAV: 4 -0.242881168688E+04 0.36237E-03 -0.23387E-03 2391 0.375E-02 0.887E-02
DAV: 5 -0.242881165755E+04 0.29332E-04 -0.61018E-04 2031 0.336E-02 0.395E-02
DAV: 6 -0.242881164225E+04 0.15299E-04 -0.19981E-04 2049 0.168E-02 0.212E-02
DAV: 7 -0.242881163380E+04 0.84506E-05 -0.27224E-05 1635 0.828E-03
266 F= -.24288116E+04 E0= -.24288942E+04 d E =-.191400E-02
trial-energy change: -0.001914 1 .order -0.001932 -0.003299 -0.000565
step: 0.6194(harm= 0.6194) dis= 0.00613 next Energy= -2428.811710 (dE=-0.199E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881157366E+04 0.68587E-04 -0.64496E-02 1716 0.309E-01 0.621E-02
DAV: 2 -0.242881170149E+04 -0.12783E-03 -0.15362E-03 2013 0.434E-02 0.412E-02
DAV: 3 -0.242881169742E+04 0.40654E-05 -0.26216E-04 1950 0.125E-02 0.428E-02
DAV: 4 -0.242881167615E+04 0.21276E-04 -0.12149E-04 1572 0.902E-03 0.185E-02
DAV: 5 -0.242881166897E+04 0.71810E-05 -0.26358E-05 1689 0.102E-02
267 F= -.24288117E+04 E0= -.24288936E+04 d E =-.194917E-02
curvature: -3.62 expect dE=-0.241E-01 dE for cont linesearch -0.989E-07
trial: gam= 1.04619 g(F)= 0.665E-02 g(S)= 0.000E+00 ort = 0.453E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.890E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881110502E+04 0.57112E-03 -0.14109E+00 1704 0.144E+00 0.277E-01
DAV: 2 -0.242881375885E+04 -0.26538E-02 -0.30731E-02 1959 0.194E-01 0.150E-01
DAV: 3 -0.242881356350E+04 0.19535E-03 -0.69763E-04 2085 0.353E-02 0.101E-01
DAV: 4 -0.242881353589E+04 0.27618E-04 -0.54570E-04 2175 0.321E-02 0.842E-02
DAV: 5 -0.242881344722E+04 0.88662E-04 -0.44910E-04 2067 0.274E-02 0.250E-02
DAV: 6 -0.242881344846E+04 -0.12392E-05 -0.13450E-04 1959 0.122E-02 0.203E-02
DAV: 7 -0.242881344533E+04 0.31323E-05 -0.31598E-05 1086 0.608E-03
268 F= -.24288134E+04 E0= -.24288958E+04 d E =-.177637E-02
trial-energy change: -0.001776 1 .order -0.001785 -0.003021 -0.000548
step: 0.5513(harm= 0.5513) dis= 0.00614 next Energy= -2428.813514 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881338993E+04 0.58534E-04 -0.69418E-02 1716 0.320E-01 0.647E-02
DAV: 2 -0.242881352893E+04 -0.13900E-03 -0.15810E-03 1959 0.437E-02 0.348E-02
DAV: 3 -0.242881352322E+04 0.57089E-05 -0.92836E-05 1671 0.916E-03
269 F= -.24288135E+04 E0= -.24288959E+04 d E =-.185425E-02
curvature: -3.66 expect dE=-0.233E-01 dE for cont linesearch -0.497E-05
trial: gam= 0.85998 g(F)= 0.635E-02 g(S)= 0.000E+00 ort = 0.347E-03 (trialstep = 0.471E+00)
search vector abs. value= 0.728E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881344577E+04 0.83162E-04 -0.12526E+00 1704 0.136E+00 0.274E-01
DAV: 2 -0.242881573463E+04 -0.22889E-02 -0.27595E-02 1968 0.185E-01 0.154E-01
DAV: 3 -0.242881554592E+04 0.18871E-03 -0.13254E-03 2166 0.403E-02 0.114E-01
DAV: 4 -0.242881550025E+04 0.45663E-04 -0.17319E-03 2337 0.331E-02 0.105E-01
DAV: 5 -0.242881541823E+04 0.82023E-04 -0.10334E-03 2220 0.311E-02 0.559E-02
DAV: 6 -0.242881538828E+04 0.29955E-04 -0.28251E-04 2067 0.186E-02 0.231E-02
DAV: 7 -0.242881538389E+04 0.43847E-05 -0.49407E-05 1788 0.853E-03
270 F= -.24288154E+04 E0= -.24288992E+04 d E =-.186067E-02
trial-energy change: -0.001861 1 .order -0.001896 -0.003136 -0.000655
step: 0.5958(harm= 0.5958) dis= 0.00598 next Energy= -2428.815505 (dE=-0.198E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881531910E+04 0.69174E-04 -0.87900E-02 1716 0.360E-01 0.746E-02
DAV: 2 -0.242881549087E+04 -0.17176E-03 -0.20728E-03 2013 0.508E-02 0.430E-02
DAV: 3 -0.242881548116E+04 0.97080E-05 -0.20448E-04 2058 0.133E-02 0.404E-02
DAV: 4 -0.242881546563E+04 0.15529E-04 -0.15486E-04 1581 0.970E-03 0.255E-02
DAV: 5 -0.242881545817E+04 0.74623E-05 -0.46784E-05 1572 0.104E-02
271 F= -.24288155E+04 E0= -.24288999E+04 d E =-.193495E-02
curvature: -3.26 expect dE=-0.195E-01 dE for cont linesearch -0.178E-05
trial: gam= 0.96086 g(F)= 0.599E-02 g(S)= 0.000E+00 ort = 0.200E-03 (trialstep = 0.491E+00)
search vector abs. value= 0.735E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881493394E+04 0.53169E-03 -0.13758E+00 1704 0.142E+00 0.272E-01
DAV: 2 -0.242881752131E+04 -0.25874E-02 -0.30118E-02 1968 0.192E-01 0.148E-01
DAV: 3 -0.242881734191E+04 0.17940E-03 -0.69948E-04 2094 0.368E-02 0.103E-01
DAV: 4 -0.242881731474E+04 0.27172E-04 -0.62175E-04 2175 0.323E-02 0.865E-02
DAV: 5 -0.242881723269E+04 0.82049E-04 -0.63360E-04 2076 0.298E-02 0.446E-02
DAV: 6 -0.242881722245E+04 0.10235E-04 -0.29645E-04 2067 0.149E-02 0.241E-02
DAV: 7 -0.242881721776E+04 0.46940E-05 -0.30788E-05 1428 0.686E-03
272 F= -.24288172E+04 E0= -.24289010E+04 d E =-.175959E-02
trial-energy change: -0.001760 1 .order -0.001782 -0.003034 -0.000531
step: 0.5950(harm= 0.5950) dis= 0.00603 next Energy= -2428.817296 (dE=-0.184E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881716259E+04 0.59860E-04 -0.62136E-02 1716 0.303E-01 0.607E-02
DAV: 2 -0.242881728558E+04 -0.12299E-03 -0.14274E-03 1977 0.418E-02 0.323E-02
DAV: 3 -0.242881727672E+04 0.88590E-05 -0.48104E-05 1590 0.894E-03
273 F= -.24288173E+04 E0= -.24289008E+04 d E =-.181855E-02
curvature: -3.54 expect dE=-0.235E-01 dE for cont linesearch -0.162E-05
trial: gam= 1.06029 g(F)= 0.662E-02 g(S)= 0.000E+00 ort = 0.183E-03 (trialstep = 0.420E+00)
search vector abs. value= 0.897E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881711348E+04 0.17210E-03 -0.12510E+00 1704 0.136E+00 0.269E-01
DAV: 2 -0.242881942803E+04 -0.23146E-02 -0.27483E-02 1968 0.184E-01 0.152E-01
DAV: 3 -0.242881925629E+04 0.17175E-03 -0.92345E-04 2094 0.403E-02 0.113E-01
DAV: 4 -0.242881914152E+04 0.11476E-03 -0.53190E-04 2103 0.310E-02 0.754E-02
DAV: 5 -0.242881908170E+04 0.59819E-04 -0.49349E-04 2049 0.287E-02 0.321E-02
DAV: 6 -0.242881907976E+04 0.19475E-05 -0.23465E-04 2103 0.147E-02 0.257E-02
DAV: 7 -0.242881907289E+04 0.68687E-05 -0.45627E-05 1410 0.677E-03
274 F= -.24288191E+04 E0= -.24289017E+04 d E =-.179617E-02
trial-energy change: -0.001796 1 .order -0.001825 -0.002861 -0.000789
step: 0.5795(harm= 0.5795) dis= 0.00672 next Energy= -2428.819252 (dE=-0.198E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881892157E+04 0.15818E-03 -0.18227E-01 1704 0.519E-01 0.104E-01
DAV: 2 -0.242881928116E+04 -0.35959E-03 -0.42226E-03 1986 0.717E-02 0.607E-02
DAV: 3 -0.242881926051E+04 0.20655E-04 -0.34188E-04 2229 0.177E-02 0.528E-02
DAV: 4 -0.242881923257E+04 0.27940E-04 -0.22498E-04 1833 0.122E-02 0.321E-02
DAV: 5 -0.242881923238E+04 0.18520E-06 -0.13822E-04 1977 0.130E-02 0.313E-02
DAV: 6 -0.242881921800E+04 0.14379E-04 -0.59768E-05 1554 0.894E-03 0.753E-03
DAV: 7 -0.242881921781E+04 0.19811E-06 -0.11947E-05 1131 0.459E-03
275 F= -.24288192E+04 E0= -.24289013E+04 d E =-.194109E-02
curvature: -3.81 expect dE=-0.270E-01 dE for cont linesearch -0.443E-06
trial: gam= 1.02511 g(F)= 0.709E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.399E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881902308E+04 0.19492E-03 -0.12764E+00 1704 0.137E+00 0.264E-01
DAV: 2 -0.242882150622E+04 -0.24831E-02 -0.28930E-02 1950 0.187E-01 0.162E-01
DAV: 3 -0.242882145912E+04 0.47091E-04 -0.33968E-03 2319 0.468E-02 0.172E-01
DAV: 4 -0.242882118643E+04 0.27270E-03 -0.22777E-03 2328 0.331E-02 0.839E-02
DAV: 5 -0.242882114893E+04 0.37497E-04 -0.52125E-04 2013 0.305E-02 0.291E-02
DAV: 6 -0.242882114556E+04 0.33691E-05 -0.15573E-04 2040 0.147E-02 0.185E-02
DAV: 7 -0.242882114156E+04 0.40025E-05 -0.23854E-05 1383 0.677E-03
276 F= -.24288211E+04 E0= -.24289040E+04 d E =-.192375E-02
trial-energy change: -0.001924 1 .order -0.001922 -0.002869 -0.000975
step: 0.6042(harm= 0.6042) dis= 0.00745 next Energy= -2428.821391 (dE=-0.217E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882081945E+04 0.32611E-03 -0.33893E-01 1704 0.707E-01 0.138E-01
DAV: 2 -0.242882148754E+04 -0.66809E-03 -0.77819E-03 1959 0.969E-02 0.840E-02
DAV: 3 -0.242882147487E+04 0.12671E-04 -0.95028E-04 2346 0.243E-02 0.892E-02
DAV: 4 -0.242882139948E+04 0.75392E-04 -0.60491E-04 2301 0.176E-02 0.435E-02
DAV: 5 -0.242882138654E+04 0.12936E-04 -0.12967E-04 2013 0.176E-02 0.213E-02
DAV: 6 -0.242882138099E+04 0.55537E-05 -0.55346E-05 1950 0.926E-03
277 F= -.24288214E+04 E0= -.24289048E+04 d E =-.216318E-02
curvature: -4.27 expect dE=-0.348E-01 dE for cont linesearch -0.111E-06
trial: gam= 1.12871 g(F)= 0.817E-02 g(S)= 0.000E+00 ort =-0.513E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882136398E+04 0.22561E-04 -0.11319E+00 1704 0.129E+00 0.238E-01
DAV: 2 -0.242882351836E+04 -0.21544E-02 -0.24936E-02 1959 0.174E-01 0.136E-01
DAV: 3 -0.242882339621E+04 0.12215E-03 -0.91205E-04 2103 0.358E-02 0.104E-01
DAV: 4 -0.242882335099E+04 0.45216E-04 -0.99660E-04 2301 0.295E-02 0.908E-02
DAV: 5 -0.242882330145E+04 0.49539E-04 -0.88405E-04 2202 0.279E-02 0.531E-02
DAV: 6 -0.242882327500E+04 0.26446E-04 -0.31451E-04 2049 0.162E-02 0.185E-02
DAV: 7 -0.242882327405E+04 0.95215E-06 -0.37990E-05 1437 0.686E-03
278 F= -.24288233E+04 E0= -.24289070E+04 d E =-.189306E-02
trial-energy change: -0.001893 1 .order -0.001869 -0.002637 -0.001101
step: 0.5583(harm= 0.5583) dis= 0.00812 next Energy= -2428.823645 (dE=-0.226E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882270291E+04 0.57210E-03 -0.58312E-01 1704 0.925E-01 0.173E-01
DAV: 2 -0.242882382788E+04 -0.11250E-02 -0.12924E-02 1959 0.126E-01 0.973E-02
DAV: 3 -0.242882376576E+04 0.62118E-04 -0.42569E-04 2103 0.255E-02 0.736E-02
DAV: 4 -0.242882374375E+04 0.22011E-04 -0.45525E-04 2238 0.213E-02 0.641E-02
DAV: 5 -0.242882372022E+04 0.23528E-04 -0.45892E-04 2148 0.201E-02 0.402E-02
DAV: 6 -0.242882370491E+04 0.15309E-04 -0.16814E-04 1950 0.115E-02 0.135E-02
DAV: 7 -0.242882370443E+04 0.47848E-06 -0.20141E-05 1167 0.505E-03
279 F= -.24288237E+04 E0= -.24289076E+04 d E =-.232344E-02
curvature: -4.73 expect dE=-0.397E-01 dE for cont linesearch -0.812E-06
trial: gam= 0.97497 g(F)= 0.839E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.367E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882352274E+04 0.18217E-03 -0.14489E+00 1704 0.146E+00 0.275E-01
DAV: 2 -0.242882631882E+04 -0.27961E-02 -0.32199E-02 1950 0.198E-01 0.168E-01
DAV: 3 -0.242882625632E+04 0.62500E-04 -0.30471E-03 2337 0.510E-02 0.165E-01
DAV: 4 -0.242882597630E+04 0.28002E-03 -0.18520E-03 2355 0.364E-02 0.886E-02
DAV: 5 -0.242882594713E+04 0.29177E-04 -0.89359E-04 2049 0.325E-02 0.484E-02
DAV: 6 -0.242882591747E+04 0.29656E-04 -0.31164E-04 2076 0.181E-02 0.207E-02
DAV: 7 -0.242882591363E+04 0.38342E-05 -0.41113E-05 1842 0.830E-03
280 F= -.24288259E+04 E0= -.24289087E+04 d E =-.220920E-02
trial-energy change: -0.002209 1 .order -0.002211 -0.003130 -0.001292
step: 0.6244(harm= 0.6244) dis= 0.00958 next Energy= -2428.826370 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882514178E+04 0.77569E-03 -0.71661E-01 1704 0.103E+00 0.195E-01
DAV: 2 -0.242882653410E+04 -0.13923E-02 -0.16060E-02 1950 0.140E-01 0.118E-01
DAV: 3 -0.242882649417E+04 0.39929E-04 -0.14171E-03 2328 0.364E-02 0.115E-01
DAV: 4 -0.242882635647E+04 0.13769E-03 -0.92913E-04 2328 0.262E-02 0.637E-02
DAV: 5 -0.242882633629E+04 0.20185E-04 -0.47764E-04 2067 0.244E-02 0.399E-02
DAV: 6 -0.242882631349E+04 0.22802E-04 -0.18071E-04 2067 0.143E-02 0.153E-02
DAV: 7 -0.242882631045E+04 0.30317E-05 -0.26291E-05 1554 0.706E-03
281 F= -.24288263E+04 E0= -.24289081E+04 d E =-.260602E-02
curvature: -5.10 expect dE=-0.484E-01 dE for cont linesearch -0.623E-06
trial: gam= 1.17141 g(F)= 0.950E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.291E+00)
search vector abs. value= 0.200E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882613510E+04 0.17838E-03 -0.12973E+00 1704 0.138E+00 0.255E-01
DAV: 2 -0.242882863873E+04 -0.25036E-02 -0.28406E-02 1950 0.186E-01 0.153E-01
DAV: 3 -0.242882853645E+04 0.10228E-03 -0.14723E-03 2256 0.432E-02 0.132E-01
DAV: 4 -0.242882838703E+04 0.14943E-03 -0.12305E-03 2274 0.328E-02 0.900E-02
DAV: 5 -0.242882837781E+04 0.92187E-05 -0.10889E-03 2139 0.299E-02 0.664E-02
DAV: 6 -0.242882832762E+04 0.50189E-04 -0.35053E-04 2094 0.175E-02 0.192E-02
DAV: 7 -0.242882832813E+04 -0.51133E-06 -0.42469E-05 1617 0.728E-03
282 F= -.24288283E+04 E0= -.24289100E+04 d E =-.201768E-02
trial-energy change: -0.002018 1 .order -0.002013 -0.002718 -0.001308
step: 0.5605(harm= 0.5605) dis= 0.01046 next Energy= -2428.828930 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882704360E+04 0.12840E-02 -0.11169E+00 1704 0.128E+00 0.238E-01
DAV: 2 -0.242882921120E+04 -0.21676E-02 -0.24538E-02 1941 0.173E-01 0.141E-01
DAV: 3 -0.242882912499E+04 0.86204E-04 -0.12289E-03 2247 0.399E-02 0.122E-01
DAV: 4 -0.242882900033E+04 0.12466E-03 -0.10616E-03 2283 0.305E-02 0.837E-02
DAV: 5 -0.242882898823E+04 0.12101E-04 -0.92014E-04 2139 0.282E-02 0.598E-02
DAV: 6 -0.242882894830E+04 0.39930E-04 -0.29154E-04 2094 0.161E-02 0.181E-02
DAV: 7 -0.242882894822E+04 0.85143E-07 -0.34838E-05 1536 0.670E-03
283 F= -.24288289E+04 E0= -.24289108E+04 d E =-.263776E-02
curvature: -6.01 expect dE=-0.597E-01 dE for cont linesearch -0.201E-07
trial: gam= 0.95751 g(F)= 0.994E-02 g(S)= 0.000E+00 ort =-0.259E-04 (trialstep = 0.345E+00)
search vector abs. value= 0.194E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882839747E+04 0.55083E-03 -0.17424E+00 1704 0.160E+00 0.307E-01
DAV: 2 -0.242883168354E+04 -0.32861E-02 -0.38270E-02 1941 0.215E-01 0.172E-01
DAV: 3 -0.242883152258E+04 0.16096E-03 -0.22025E-03 2238 0.453E-02 0.148E-01
DAV: 4 -0.242883141387E+04 0.10870E-03 -0.25084E-03 2364 0.368E-02 0.117E-01
DAV: 5 -0.242883129488E+04 0.11899E-03 -0.92169E-04 2130 0.345E-02 0.369E-02
DAV: 6 -0.242883129100E+04 0.38812E-05 -0.27155E-04 2022 0.172E-02 0.198E-02
DAV: 7 -0.242883128692E+04 0.40784E-05 -0.37025E-05 1689 0.799E-03
284 F= -.24288313E+04 E0= -.24289142E+04 d E =-.233871E-02
trial-energy change: -0.002339 1 .order -0.002348 -0.003418 -0.001278
step: 0.5506(harm= 0.5506) dis= 0.01016 next Energy= -2428.831678 (dE=-0.273E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883061645E+04 0.67456E-03 -0.62157E-01 1704 0.955E-01 0.185E-01
DAV: 2 -0.242883179697E+04 -0.11805E-02 -0.13721E-02 1941 0.129E-01 0.102E-01
DAV: 3 -0.242883173755E+04 0.59424E-04 -0.77379E-04 2202 0.272E-02 0.868E-02
DAV: 4 -0.242883170132E+04 0.36225E-04 -0.87221E-04 2310 0.221E-02 0.709E-02
DAV: 5 -0.242883165583E+04 0.45495E-04 -0.35273E-04 2121 0.214E-02 0.242E-02
DAV: 6 -0.242883165186E+04 0.39715E-05 -0.11130E-04 2040 0.112E-02 0.126E-02
DAV: 7 -0.242883164955E+04 0.23103E-05 -0.14777E-05 1131 0.534E-03
285 F= -.24288316E+04 E0= -.24289154E+04 d E =-.270133E-02
curvature: -5.38 expect dE=-0.499E-01 dE for cont linesearch -0.193E-06
trial: gam= 0.94331 g(F)= 0.928E-02 g(S)= 0.000E+00 ort =-0.834E-04 (trialstep = 0.386E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883071603E+04 0.93583E-03 -0.20374E+00 1704 0.173E+00 0.325E-01
DAV: 2 -0.242883463721E+04 -0.39212E-02 -0.45628E-02 1941 0.233E-01 0.208E-01
DAV: 3 -0.242883454539E+04 0.91816E-04 -0.55407E-03 2346 0.571E-02 0.213E-01
DAV: 4 -0.242883415612E+04 0.38927E-03 -0.37284E-03 2364 0.406E-02 0.110E-01
DAV: 5 -0.242883415901E+04 -0.28972E-05 -0.87482E-04 2067 0.386E-02 0.670E-02
DAV: 6 -0.242883409855E+04 0.60464E-04 -0.33642E-04 2067 0.222E-02 0.231E-02
DAV: 7 -0.242883409621E+04 0.23353E-05 -0.60906E-05 1914 0.921E-03
286 F= -.24288341E+04 E0= -.24289175E+04 d E =-.244667E-02
trial-energy change: -0.002447 1 .order -0.002423 -0.003550 -0.001296
step: 0.6079(harm= 0.6079) dis= 0.01130 next Energy= -2428.834446 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883331387E+04 0.78468E-03 -0.67465E-01 1704 0.994E-01 0.190E-01
DAV: 2 -0.242883463488E+04 -0.13210E-02 -0.15270E-02 1950 0.135E-01 0.120E-01
DAV: 3 -0.242883461364E+04 0.21249E-04 -0.19217E-03 2337 0.331E-02 0.124E-01
DAV: 4 -0.242883447833E+04 0.13531E-03 -0.12302E-03 2355 0.237E-02 0.626E-02
DAV: 5 -0.242883447723E+04 0.11006E-05 -0.28323E-04 2049 0.227E-02 0.373E-02
DAV: 6 -0.242883445782E+04 0.19409E-04 -0.11444E-04 2058 0.131E-02 0.137E-02
DAV: 7 -0.242883445613E+04 0.16925E-05 -0.20188E-05 1338 0.587E-03
287 F= -.24288345E+04 E0= -.24289175E+04 d E =-.280658E-02
curvature: -5.99 expect dE=-0.614E-01 dE for cont linesearch -0.462E-06
trial: gam= 1.10459 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.231E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883356051E+04 0.89731E-03 -0.19674E+00 1704 0.170E+00 0.318E-01
DAV: 2 -0.242883733348E+04 -0.37730E-02 -0.43626E-02 1950 0.229E-01 0.198E-01
DAV: 3 -0.242883714749E+04 0.18598E-03 -0.40268E-03 2238 0.530E-02 0.171E-01
DAV: 4 -0.242883689790E+04 0.24959E-03 -0.28156E-03 2274 0.374E-02 0.109E-01
DAV: 5 -0.242883694166E+04 -0.43754E-04 -0.14049E-03 2220 0.386E-02 0.102E-01
DAV: 6 -0.242883680243E+04 0.13923E-03 -0.55757E-04 2076 0.262E-02 0.203E-02
DAV: 7 -0.242883681076E+04 -0.83277E-05 -0.85389E-05 1986 0.105E-02
288 F= -.24288368E+04 E0= -.24289192E+04 d E =-.235463E-02
trial-energy change: -0.002355 1 .order -0.002355 -0.003415 -0.001294
step: 0.5432(harm= 0.5432) dis= 0.01164 next Energy= -2428.837205 (dE=-0.275E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883596546E+04 0.83697E-03 -0.73258E-01 1704 0.104E+00 0.196E-01
DAV: 2 -0.242883739104E+04 -0.14256E-02 -0.16409E-02 1950 0.141E-01 0.121E-01
DAV: 3 -0.242883732601E+04 0.65029E-04 -0.15292E-03 2238 0.326E-02 0.105E-01
DAV: 4 -0.242883723159E+04 0.94414E-04 -0.10452E-03 2265 0.231E-02 0.668E-02
DAV: 5 -0.242883724799E+04 -0.16400E-04 -0.53308E-04 2184 0.238E-02 0.623E-02
DAV: 6 -0.242883719522E+04 0.52771E-04 -0.21056E-04 2076 0.161E-02 0.126E-02
DAV: 7 -0.242883719772E+04 -0.25015E-05 -0.31867E-05 1527 0.681E-03
289 F= -.24288372E+04 E0= -.24289192E+04 d E =-.274160E-02
curvature: -6.21 expect dE=-0.595E-01 dE for cont linesearch -0.145E-06
trial: gam= 0.90940 g(F)= 0.959E-02 g(S)= 0.000E+00 ort =-0.734E-04 (trialstep = 0.379E+00)
search vector abs. value= 0.201E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883605917E+04 0.11360E-02 -0.21554E+00 1704 0.178E+00 0.334E-01
DAV: 2 -0.242884014648E+04 -0.40873E-02 -0.46766E-02 1941 0.239E-01 0.185E-01
DAV: 3 -0.242883987394E+04 0.27254E-03 -0.10867E-03 2085 0.452E-02 0.128E-01
DAV: 4 -0.242883983780E+04 0.36142E-04 -0.10505E-03 2247 0.411E-02 0.112E-01
DAV: 5 -0.242883973557E+04 0.10223E-03 -0.13735E-03 2184 0.378E-02 0.730E-02
DAV: 6 -0.242883969059E+04 0.44974E-04 -0.58739E-04 2139 0.196E-02 0.273E-02
DAV: 7 -0.242883968836E+04 0.22317E-05 -0.57428E-05 1761 0.863E-03
290 F= -.24288397E+04 E0= -.24289224E+04 d E =-.249064E-02
trial-energy change: -0.002491 1 .order -0.002470 -0.003606 -0.001334
step: 0.6008(harm= 0.6008) dis= 0.01244 next Energy= -2428.840059 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883878620E+04 0.90440E-03 -0.74322E-01 1704 0.105E+00 0.199E-01
DAV: 2 -0.242884021864E+04 -0.14324E-02 -0.16349E-02 1941 0.141E-01 0.109E-01
DAV: 3 -0.242884012229E+04 0.96342E-04 -0.37908E-04 2085 0.269E-02 0.742E-02
DAV: 4 -0.242884010378E+04 0.18515E-04 -0.33014E-04 2139 0.240E-02 0.604E-02
DAV: 5 -0.242884005884E+04 0.44940E-04 -0.27974E-04 2067 0.221E-02 0.292E-02
DAV: 6 -0.242884005385E+04 0.49861E-05 -0.13709E-04 2058 0.108E-02 0.179E-02
DAV: 7 -0.242884005021E+04 0.36461E-05 -0.19419E-05 1122 0.508E-03
291 F= -.24288401E+04 E0= -.24289235E+04 d E =-.285248E-02
curvature: -6.33 expect dE=-0.679E-01 dE for cont linesearch -0.122E-05
trial: gam= 1.12602 g(F)= 0.107E-01 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.265E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883904943E+04 0.10044E-02 -0.20428E+00 1704 0.173E+00 0.313E-01
DAV: 2 -0.242884290401E+04 -0.38546E-02 -0.44001E-02 1923 0.231E-01 0.176E-01
DAV: 3 -0.242884263234E+04 0.27167E-03 -0.78176E-04 2067 0.374E-02 0.112E-01
DAV: 4 -0.242884263359E+04 -0.12568E-05 -0.12511E-03 2202 0.415E-02 0.103E-01
DAV: 5 -0.242884254335E+04 0.90246E-04 -0.13014E-03 2283 0.297E-02 0.523E-02
DAV: 6 -0.242884252640E+04 0.16946E-04 -0.23957E-04 2022 0.140E-02 0.215E-02
DAV: 7 -0.242884252352E+04 0.28838E-05 -0.37835E-05 1536 0.812E-03
292 F= -.24288425E+04 E0= -.24289264E+04 d E =-.247331E-02
trial-energy change: -0.002473 1 .order -0.002461 -0.003366 -0.001555
step: 0.5961(harm= 0.5961) dis= 0.01514 next Energy= -2428.843179 (dE=-0.313E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884059818E+04 0.19282E-02 -0.15067E+00 1704 0.149E+00 0.270E-01
DAV: 2 -0.242884345594E+04 -0.28578E-02 -0.32536E-02 1923 0.198E-01 0.151E-01
DAV: 3 -0.242884326176E+04 0.19418E-03 -0.59266E-04 2058 0.325E-02 0.966E-02
DAV: 4 -0.242884328965E+04 -0.27890E-04 -0.10138E-03 2211 0.363E-02 0.100E-01
DAV: 5 -0.242884318999E+04 0.99667E-04 -0.10465E-03 2274 0.276E-02 0.436E-02
DAV: 6 -0.242884318207E+04 0.79159E-05 -0.20163E-04 1986 0.130E-02 0.194E-02
DAV: 7 -0.242884317943E+04 0.26377E-05 -0.29602E-05 1365 0.685E-03
293 F= -.24288432E+04 E0= -.24289273E+04 d E =-.312923E-02
curvature: -7.52 expect dE=-0.927E-01 dE for cont linesearch -0.809E-06
trial: gam= 1.12184 g(F)= 0.123E-01 g(S)= 0.000E+00 ort =-0.169E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.345E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884223413E+04 0.94795E-03 -0.21426E+00 1704 0.177E+00 0.325E-01
DAV: 2 -0.242884627505E+04 -0.40409E-02 -0.46314E-02 1932 0.237E-01 0.188E-01
DAV: 3 -0.242884606261E+04 0.21244E-03 -0.23465E-03 2202 0.469E-02 0.150E-01
DAV: 4 -0.242884596562E+04 0.96989E-04 -0.28385E-03 2328 0.385E-02 0.125E-01
DAV: 5 -0.242884588182E+04 0.83801E-04 -0.13613E-03 2166 0.375E-02 0.680E-02
DAV: 6 -0.242884583115E+04 0.50673E-04 -0.32585E-04 2040 0.216E-02 0.228E-02
DAV: 7 -0.242884582922E+04 0.19272E-05 -0.64423E-05 1941 0.951E-03
294 F= -.24288458E+04 E0= -.24289294E+04 d E =-.264979E-02
trial-energy change: -0.002650 1 .order -0.002638 -0.003498 -0.001778
step: 0.5863(harm= 0.5863) dis= 0.01751 next Energy= -2428.846737 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884289214E+04 0.29390E-02 -0.22910E+00 1704 0.183E+00 0.337E-01
DAV: 2 -0.242884722054E+04 -0.43284E-02 -0.49549E-02 1941 0.245E-01 0.192E-01
DAV: 3 -0.242884697897E+04 0.24157E-03 -0.22202E-03 2193 0.473E-02 0.148E-01
DAV: 4 -0.242884691382E+04 0.65147E-04 -0.30346E-03 2373 0.402E-02 0.134E-01
DAV: 5 -0.242884679124E+04 0.12259E-03 -0.15313E-03 2238 0.389E-02 0.659E-02
DAV: 6 -0.242884674899E+04 0.42247E-04 -0.33558E-04 2049 0.219E-02 0.241E-02
DAV: 7 -0.242884674478E+04 0.42051E-05 -0.66490E-05 1968 0.101E-02
295 F= -.24288467E+04 E0= -.24289295E+04 d E =-.356535E-02
curvature: -8.34 expect dE=-0.110E+00 dE for cont linesearch -0.172E-07
trial: gam= 1.04114 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.266E-04 (trialstep = 0.310E+00)
search vector abs. value= 0.387E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884510130E+04 0.16477E-02 -0.27647E+00 1704 0.201E+00 0.365E-01
DAV: 2 -0.242885032995E+04 -0.52286E-02 -0.59617E-02 1932 0.268E-01 0.211E-01
DAV: 3 -0.242885006827E+04 0.26168E-03 -0.29407E-03 2193 0.507E-02 0.169E-01
DAV: 4 -0.242884997041E+04 0.97864E-04 -0.38408E-03 2355 0.435E-02 0.146E-01
DAV: 5 -0.242884984855E+04 0.12186E-03 -0.17864E-03 2184 0.422E-02 0.729E-02
DAV: 6 -0.242884979399E+04 0.54558E-04 -0.40233E-04 2049 0.237E-02 0.254E-02
DAV: 7 -0.242884979165E+04 0.23349E-05 -0.77524E-05 1959 0.101E-02
296 F= -.24288498E+04 E0= -.24289325E+04 d E =-.304687E-02
trial-energy change: -0.003047 1 .order -0.003036 -0.004098 -0.001975
step: 0.5984(harm= 0.5984) dis= 0.01935 next Energy= -2428.850700 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884665483E+04 0.31392E-02 -0.23949E+00 1704 0.187E+00 0.341E-01
DAV: 2 -0.242885120364E+04 -0.45488E-02 -0.51785E-02 1932 0.249E-01 0.197E-01
DAV: 3 -0.242885098162E+04 0.22202E-03 -0.25975E-03 2193 0.473E-02 0.158E-01
DAV: 4 -0.242885089440E+04 0.87221E-04 -0.33708E-03 2391 0.405E-02 0.136E-01
DAV: 5 -0.242885079499E+04 0.99405E-04 -0.15806E-03 2193 0.396E-02 0.707E-02
DAV: 6 -0.242885074198E+04 0.53013E-04 -0.36166E-04 2058 0.224E-02 0.237E-02
DAV: 7 -0.242885074031E+04 0.16736E-05 -0.69380E-05 1896 0.950E-03
297 F= -.24288507E+04 E0= -.24289335E+04 d E =-.399552E-02
curvature: -8.77 expect dE=-0.134E+00 dE for cont linesearch -0.170E-06
trial: gam= 1.13477 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.868E-04 (trialstep = 0.277E+00)
search vector abs. value= 0.514E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884900751E+04 0.17345E-02 -0.29144E+00 1704 0.207E+00 0.378E-01
DAV: 2 -0.242885448355E+04 -0.54760E-02 -0.62266E-02 1923 0.274E-01 0.207E-01
DAV: 3 -0.242885411295E+04 0.37060E-03 -0.10177E-03 2076 0.433E-02 0.129E-01
DAV: 4 -0.242885399796E+04 0.11499E-03 -0.11142E-03 2031 0.471E-02 0.481E-02
DAV: 5 -0.242885399105E+04 0.69112E-05 -0.45692E-04 2031 0.234E-02 0.325E-02
DAV: 6 -0.242885398312E+04 0.79306E-05 -0.64290E-05 1932 0.105E-02
298 F= -.24288540E+04 E0= -.24289371E+04 d E =-.324281E-02
trial-energy change: -0.003243 1 .order -0.003213 -0.004253 -0.002174
step: 0.5664(harm= 0.5664) dis= 0.02222 next Energy= -2428.855090 (dE=-0.435E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884974413E+04 0.42469E-02 -0.31860E+00 1704 0.216E+00 0.398E-01
DAV: 2 -0.242885575000E+04 -0.60059E-02 -0.68292E-02 1932 0.287E-01 0.217E-01
DAV: 3 -0.242885537765E+04 0.37235E-03 -0.14968E-03 2067 0.484E-02 0.146E-01
DAV: 4 -0.242885558567E+04 -0.20802E-03 -0.43535E-03 2427 0.539E-02 0.188E-01
DAV: 5 -0.242885515323E+04 0.43244E-03 -0.25647E-03 2328 0.445E-02 0.344E-02
DAV: 6 -0.242885519563E+04 -0.42401E-04 -0.27620E-04 1968 0.183E-02 0.269E-02
DAV: 7 -0.242885518972E+04 0.59061E-05 -0.49041E-05 1833 0.924E-03
299 F= -.24288552E+04 E0= -.24289387E+04 d E =-.444942E-02
curvature: -9.48 expect dE=-0.141E+00 dE for cont linesearch -0.570E-05
trial: gam= 0.95900 g(F)= 0.148E-01 g(S)= 0.000E+00 ort = 0.556E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.489E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885218868E+04 0.30070E-02 -0.39819E+00 1704 0.241E+00 0.437E-01
DAV: 2 -0.242885964751E+04 -0.74588E-02 -0.85033E-02 1932 0.320E-01 0.246E-01
DAV: 3 -0.242885917648E+04 0.47103E-03 -0.21151E-03 2058 0.555E-02 0.164E-01
DAV: 4 -0.242885917059E+04 0.58862E-05 -0.28009E-03 2166 0.541E-02 0.135E-01
DAV: 5 -0.242885895562E+04 0.21497E-03 -0.15557E-03 2094 0.460E-02 0.631E-02
DAV: 6 -0.242885893174E+04 0.23877E-04 -0.58355E-04 2031 0.219E-02 0.345E-02
DAV: 7 -0.242885892321E+04 0.85294E-05 -0.80355E-05 1959 0.101E-02
300 F= -.24288589E+04 E0= -.24289421E+04 d E =-.373349E-02
trial-energy change: -0.003733 1 .order -0.003773 -0.005140 -0.002406
step: 0.6295(harm= 0.6295) dis= 0.02495 next Energy= -2428.860021 (dE=-0.483E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885465921E+04 0.42725E-02 -0.30867E+00 1704 0.213E+00 0.387E-01
DAV: 2 -0.242886049088E+04 -0.58317E-02 -0.66380E-02 1941 0.282E-01 0.219E-01
DAV: 3 -0.242886014049E+04 0.35039E-03 -0.20136E-03 2067 0.509E-02 0.150E-01
DAV: 4 -0.242886008907E+04 0.51426E-04 -0.24356E-03 2238 0.456E-02 0.123E-01
DAV: 5 -0.242885992808E+04 0.16098E-03 -0.15299E-03 2130 0.396E-02 0.444E-02
DAV: 6 -0.242885992567E+04 0.24160E-05 -0.36703E-04 2040 0.183E-02 0.304E-02
DAV: 7 -0.242885991607E+04 0.95989E-05 -0.60093E-05 1725 0.938E-03
301 F= -.24288599E+04 E0= -.24289425E+04 d E =-.472635E-02
curvature: -10.02 expect dE=-0.176E+00 dE for cont linesearch -0.312E-05
trial: gam= 1.23041 g(F)= 0.175E-01 g(S)= 0.000E+00 ort =-0.390E-03 (trialstep = 0.254E+00)
search vector abs. value= 0.757E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885748171E+04 0.24440E-02 -0.35034E+00 1704 0.226E+00 0.407E-01
DAV: 2 -0.242886409186E+04 -0.66102E-02 -0.75334E-02 1923 0.300E-01 0.245E-01
DAV: 3 -0.242886375568E+04 0.33618E-03 -0.43008E-03 2175 0.614E-02 0.186E-01
DAV: 4 -0.242886351788E+04 0.23780E-03 -0.35782E-03 2247 0.472E-02 0.134E-01
DAV: 5 -0.242886351696E+04 0.92293E-06 -0.25470E-03 2157 0.464E-02 0.107E-01
DAV: 6 -0.242886338576E+04 0.13119E-03 -0.89050E-04 2130 0.271E-02 0.290E-02
DAV: 7 -0.242886339029E+04 -0.45275E-05 -0.92579E-05 1977 0.114E-02
302 F= -.24288634E+04 E0= -.24289455E+04 d E =-.347422E-02
trial-energy change: -0.003474 1 .order -0.003457 -0.004339 -0.002574
step: 0.6254(harm= 0.6254) dis= 0.03165 next Energy= -2428.865250 (dE=-0.533E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885282125E+04 0.10565E-01 -0.74545E+00 1704 0.330E+00 0.592E-01
DAV: 2 -0.242886688301E+04 -0.14062E-01 -0.16080E-01 1914 0.438E-01 0.359E-01
DAV: 3 -0.242886617100E+04 0.71201E-03 -0.10323E-02 2193 0.901E-02 0.279E-01
DAV: 4 -0.242886566161E+04 0.50939E-03 -0.91070E-03 2265 0.694E-02 0.205E-01
DAV: 5 -0.242886567139E+04 -0.97809E-05 -0.56042E-03 2166 0.700E-02 0.165E-01
DAV: 6 -0.242886534179E+04 0.32960E-03 -0.19734E-03 2076 0.429E-02 0.416E-02
DAV: 7 -0.242886535507E+04 -0.13273E-04 -0.22909E-04 2013 0.173E-02 0.286E-02
DAV: 8 -0.242886534456E+04 0.10508E-04 -0.74339E-05 2022 0.123E-02 0.148E-02
DAV: 9 -0.242886534163E+04 0.29254E-05 -0.20177E-05 1329 0.659E-03
303 F= -.24288653E+04 E0= -.24289467E+04 d E =-.542556E-02
curvature: -13.87 expect dE=-0.324E+00 dE for cont linesearch -0.111E-05
trial: gam= 1.24666 g(F)= 0.234E-01 g(S)= 0.000E+00 ort = 0.246E-03 (trialstep = 0.207E+00)
search vector abs. value= 0.120E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886334538E+04 0.19992E-02 -0.36497E+00 1704 0.231E+00 0.412E-01
DAV: 2 -0.242887013321E+04 -0.67878E-02 -0.77428E-02 1914 0.304E-01 0.242E-01
DAV: 3 -0.242886978635E+04 0.34687E-03 -0.36558E-03 2193 0.568E-02 0.188E-01
DAV: 4 -0.242886973201E+04 0.54339E-04 -0.56408E-03 2445 0.495E-02 0.174E-01
DAV: 5 -0.242886951488E+04 0.21713E-03 -0.24426E-03 2202 0.479E-02 0.713E-02
DAV: 6 -0.242886947627E+04 0.38604E-04 -0.54754E-04 2049 0.260E-02 0.298E-02
DAV: 7 -0.242886947095E+04 0.53265E-05 -0.79888E-05 1986 0.105E-02
304 F= -.24288695E+04 E0= -.24289510E+04 d E =-.412932E-02
trial-energy change: -0.004129 1 .order -0.004084 -0.004909 -0.003258
step: 0.4991(harm= 0.6160) dis= 0.03308 next Energy= -2428.871894 (dE=-0.655E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886032113E+04 0.91551E-02 -0.72501E+00 1704 0.325E+00 0.584E-01
DAV: 2 -0.242887390171E+04 -0.13581E-01 -0.15456E-01 1914 0.429E-01 0.340E-01
DAV: 3 -0.242887321605E+04 0.68566E-03 -0.71676E-03 2184 0.804E-02 0.265E-01
DAV: 4 -0.242887312930E+04 0.86752E-04 -0.11666E-02 2445 0.701E-02 0.244E-01
DAV: 5 -0.242887268254E+04 0.44676E-03 -0.47608E-03 2220 0.676E-02 0.991E-02
DAV: 6 -0.242887260684E+04 0.75699E-04 -0.11116E-03 2067 0.369E-02 0.432E-02
DAV: 7 -0.242887259411E+04 0.12731E-04 -0.16332E-04 2013 0.153E-02 0.284E-02
DAV: 8 -0.242887258486E+04 0.92524E-05 -0.63814E-05 1959 0.110E-02
305 F= -.24288726E+04 E0= -.24289546E+04 d E =-.724322E-02
curvature: -14.33 expect dE=-0.247E+00 dE for cont linesearch -0.451E-03
ZBRENT: increasing intervall
opt : 1.0830 next Energy= -2428.870584 (dE=-0.524E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882054219E+04 0.52052E-01 -0.28991E+01 1704 0.650E+00 0.116E+00
DAV: 2 -0.242887466017E+04 -0.54118E-01 -0.61813E-01 1914 0.858E-01 0.681E-01
DAV: 3 -0.242887184856E+04 0.28116E-02 -0.29453E-02 2175 0.162E-01 0.539E-01
DAV: 4 -0.242887147604E+04 0.37252E-03 -0.53948E-02 2436 0.139E-01 0.477E-01
DAV: 5 -0.242886961242E+04 0.18636E-02 -0.17976E-02 2184 0.133E-01 0.194E-01
DAV: 6 -0.242886933827E+04 0.27415E-03 -0.47559E-03 2067 0.745E-02 0.954E-02
DAV: 7 -0.242886927129E+04 0.66984E-04 -0.74251E-04 2013 0.310E-02 0.580E-02
DAV: 8 -0.242886923807E+04 0.33212E-04 -0.26086E-04 2067 0.214E-02 0.307E-02
DAV: 9 -0.242886922980E+04 0.82722E-05 -0.51380E-05 1923 0.103E-02
306 F= -.24288692E+04 E0= -.24289523E+04 d E =-.388817E-02
curvature: 63.54 expect dE= 0.582E+01 dE for cont linesearch 0.152E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6544 next Energy= -2428.873062 (dE=-0.772E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884704937E+04 0.22189E-01 -0.15614E+01 1704 0.477E+00 0.848E-01
DAV: 2 -0.242887583731E+04 -0.28788E-01 -0.32961E-01 1923 0.627E-01 0.497E-01
DAV: 3 -0.242887425478E+04 0.15825E-02 -0.14547E-02 2193 0.116E-01 0.371E-01
DAV: 4 -0.242887415545E+04 0.99325E-04 -0.21203E-02 2445 0.102E-01 0.390E-01
DAV: 5 -0.242887330195E+04 0.85350E-03 -0.17782E-02 2247 0.102E-01 0.188E-01
DAV: 6 -0.242887298864E+04 0.31331E-03 -0.34054E-03 2031 0.550E-02 0.711E-02
DAV: 7 -0.242887296540E+04 0.23232E-04 -0.41250E-04 1995 0.234E-02 0.432E-02
DAV: 8 -0.242887295261E+04 0.12797E-04 -0.17891E-04 2049 0.170E-02 0.217E-02
DAV: 9 -0.242887295086E+04 0.17474E-05 -0.29480E-05 1410 0.662E-03
307 F= -.24288730E+04 E0= -.24289556E+04 d E =-.760923E-02
curvature: -1.99 expect dE=-0.574E-01 dE for cont linesearch -0.265E-06
trial: gam= 1.30075 g(F)= 0.288E-01 g(S)= 0.000E+00 ort =-0.400E-03 (trialstep = 0.173E+00)
search vector abs. value= 0.206E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887003638E+04 0.29162E-02 -0.42723E+00 1704 0.250E+00 0.440E-01
DAV: 2 -0.242887785393E+04 -0.78175E-02 -0.88966E-02 1914 0.326E-01 0.253E-01
DAV: 3 -0.242887737155E+04 0.48238E-03 -0.21860E-03 2067 0.532E-02 0.171E-01
DAV: 4 -0.242887757326E+04 -0.20171E-03 -0.61220E-03 2418 0.578E-02 0.206E-01
DAV: 5 -0.242887711678E+04 0.45648E-03 -0.36394E-03 2364 0.477E-02 0.540E-02
DAV: 6 -0.242887714350E+04 -0.26721E-04 -0.38792E-04 1986 0.215E-02 0.326E-02
DAV: 7 -0.242887713480E+04 0.87087E-05 -0.71965E-05 1905 0.103E-02
308 F= -.24288771E+04 E0= -.24289599E+04 d E =-.418394E-02
trial-energy change: -0.004184 1 .order -0.004193 -0.004893 -0.003493
step: 0.6046(harm= 0.6046) dis= 0.05313 next Energy= -2428.881504 (dE=-0.855E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883692009E+04 0.40223E-01 -0.26645E+01 1704 0.623E+00 0.111E+00
DAV: 2 -0.242888642881E+04 -0.49509E-01 -0.56020E-01 1914 0.818E-01 0.631E-01
DAV: 3 -0.242888335147E+04 0.30773E-02 -0.11428E-02 2058 0.131E-01 0.409E-01
DAV: 4 -0.242888398222E+04 -0.63075E-03 -0.24720E-02 2310 0.144E-01 0.410E-01
DAV: 5 -0.242888206324E+04 0.19190E-02 -0.15902E-02 2310 0.106E-01 0.123E-01
DAV: 6 -0.242888213278E+04 -0.69542E-04 -0.20631E-03 2022 0.453E-02 0.828E-02
DAV: 7 -0.242888207557E+04 0.57208E-04 -0.45128E-04 2022 0.246E-02 0.510E-02
DAV: 8 -0.242888205634E+04 0.19230E-04 -0.17644E-04 2040 0.170E-02 0.277E-02
DAV: 9 -0.242888205084E+04 0.55050E-05 -0.53547E-05 1671 0.860E-03
309 F= -.24288821E+04 E0= -.24289652E+04 d E =-.909998E-02
curvature: -22.00 expect dE=-0.790E+00 dE for cont linesearch -0.312E-04
trial: gam= 1.05923 g(F)= 0.359E-01 g(S)= 0.000E+00 ort = 0.171E-02 (trialstep = 0.227E+00)
search vector abs. value= 0.235E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887505540E+04 0.70009E-02 -0.83144E+00 1704 0.349E+00 0.622E-01
DAV: 2 -0.242889047823E+04 -0.15423E-01 -0.17455E-01 1923 0.458E-01 0.358E-01
DAV: 3 -0.242888957940E+04 0.89882E-03 -0.40845E-03 2085 0.789E-02 0.240E-01
DAV: 4 -0.242888954886E+04 0.30543E-04 -0.38846E-03 2157 0.759E-02 0.200E-01
DAV: 5 -0.242888909943E+04 0.44943E-03 -0.29219E-03 2076 0.649E-02 0.778E-02
DAV: 6 -0.242888909123E+04 0.82040E-05 -0.10912E-03 2004 0.290E-02 0.513E-02
DAV: 7 -0.242888906763E+04 0.23602E-04 -0.16593E-04 2031 0.136E-02 0.292E-02
DAV: 8 -0.242888906035E+04 0.72759E-05 -0.63235E-05 1869 0.103E-02
310 F= -.24288891E+04 E0= -.24289720E+04 d E =-.700951E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.007010 1 .order -0.007061 -0.008575 -0.005548
step: 0.9089(harm= 0.6436) dis= 0.08431 next Energy= -2428.896313 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876326900E+04 0.12580E+00 -0.74753E+01 1704 0.105E+01 0.187E+00
DAV: 2 -0.242890309271E+04 -0.13982E+00 -0.15838E+00 1914 0.138E+00 0.108E+00
DAV: 3 -0.242889484854E+04 0.82442E-02 -0.39310E-02 2094 0.239E-01 0.721E-01
DAV: 4 -0.242889444713E+04 0.40142E-03 -0.35664E-02 2166 0.231E-01 0.600E-01
DAV: 5 -0.242889040406E+04 0.40431E-02 -0.25010E-02 2094 0.196E-01 0.218E-01
DAV: 6 -0.242889034187E+04 0.62188E-04 -0.83200E-03 1977 0.863E-02 0.147E-01
DAV: 7 -0.242889013886E+04 0.20301E-03 -0.15094E-03 2031 0.422E-02 0.872E-02
DAV: 8 -0.242889008317E+04 0.55687E-04 -0.63347E-04 2058 0.300E-02 0.530E-02
DAV: 9 -0.242889004640E+04 0.36773E-04 -0.29672E-04 2085 0.188E-02 0.282E-02
DAV: 10 -0.242889002866E+04 0.17737E-04 -0.76963E-05 2004 0.139E-02 0.152E-02
DAV: 11 -0.242889001760E+04 0.11065E-04 -0.33113E-05 1734 0.112E-02 0.935E-03
DAV: 12 -0.242889000996E+04 0.76359E-05 -0.16110E-05 1500 0.845E-03
311 F= -.24288900E+04 E0= -.24289716E+04 d E =-.795912E-02
curvature: -11.90 expect dE=-0.126E+01 dE for cont linesearch -0.220E-02
ZBRENT: interpolating
opt : 0.5952 next Energy= -2428.893276 (dE=-0.112E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886671824E+04 0.23299E-01 -0.15842E+01 1704 0.481E+00 0.860E-01
DAV: 2 -0.242889598641E+04 -0.29268E-01 -0.33185E-01 1914 0.632E-01 0.492E-01
DAV: 3 -0.242889430023E+04 0.16862E-02 -0.73920E-03 2085 0.109E-01 0.331E-01
DAV: 4 -0.242889428135E+04 0.18872E-04 -0.88477E-03 2166 0.105E-01 0.275E-01
DAV: 5 -0.242889349778E+04 0.78358E-03 -0.70908E-03 2076 0.907E-02 0.143E-01
DAV: 6 -0.242889337576E+04 0.12202E-03 -0.27321E-03 2013 0.420E-02 0.660E-02
DAV: 7 -0.242889335105E+04 0.24710E-04 -0.27015E-04 2004 0.195E-02 0.410E-02
DAV: 8 -0.242889333885E+04 0.12203E-04 -0.13670E-04 2022 0.143E-02 0.220E-02
DAV: 9 -0.242889333523E+04 0.36150E-05 -0.42454E-05 1365 0.675E-03
312 F= -.24288933E+04 E0= -.24289750E+04 d E =-.112844E-01
curvature: -17.70 expect dE=-0.678E+00 dE for cont linesearch -0.104E-07
trial: gam= 1.19917 g(F)= 0.383E-01 g(S)= 0.000E+00 ort =-0.372E-04 (trialstep = 0.207E+00)
search vector abs. value= 0.342E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888354542E+04 0.97934E-02 -0.99114E+00 1704 0.381E+00 0.670E-01
DAV: 2 -0.242890168551E+04 -0.18140E-01 -0.20560E-01 1896 0.497E-01 0.386E-01
DAV: 3 -0.242890059011E+04 0.10954E-02 -0.39986E-03 2076 0.807E-02 0.251E-01
DAV: 4 -0.242890065503E+04 -0.64921E-04 -0.41852E-03 2229 0.836E-02 0.210E-01
DAV: 5 -0.242890009669E+04 0.55834E-03 -0.30312E-03 2085 0.660E-02 0.636E-02
DAV: 6 -0.242890010380E+04 -0.71081E-05 -0.78279E-04 1950 0.270E-02 0.501E-02
DAV: 7 -0.242890008236E+04 0.21444E-04 -0.16483E-04 2031 0.132E-02 0.326E-02
DAV: 8 -0.242890007406E+04 0.82968E-05 -0.79050E-05 1797 0.102E-02
313 F= -.24289001E+04 E0= -.24289821E+04 d E =-.673883E-02
trial-energy change: -0.006739 1 .order -0.006889 -0.007910 -0.005868
step: 0.8013(harm= 0.8013) dis= 0.09112 next Energy= -2428.908657 (dE=-0.153E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876786079E+04 0.13222E+00 -0.81849E+01 1704 0.109E+01 0.194E+00
DAV: 2 -0.242892057787E+04 -0.15272E+00 -0.17252E+00 1905 0.144E+00 0.111E+00
DAV: 3 -0.242891135406E+04 0.92238E-02 -0.34713E-02 2076 0.236E-01 0.725E-01
DAV: 4 -0.242891179911E+04 -0.44505E-03 -0.32707E-02 2175 0.243E-01 0.609E-01
DAV: 5 -0.242890739688E+04 0.44022E-02 -0.27172E-02 2112 0.191E-01 0.193E-01
DAV: 6 -0.242890734928E+04 0.47600E-04 -0.64863E-03 1959 0.772E-02 0.141E-01
DAV: 7 -0.242890716928E+04 0.18001E-03 -0.13335E-03 2049 0.399E-02 0.920E-02
DAV: 8 -0.242890711502E+04 0.54252E-04 -0.75982E-04 2085 0.301E-02 0.619E-02
DAV: 9 -0.242890708125E+04 0.33773E-04 -0.40675E-04 2121 0.178E-02 0.335E-02
DAV: 10 -0.242890707103E+04 0.10220E-04 -0.11701E-04 1932 0.124E-02 0.188E-02
DAV: 11 -0.242890706340E+04 0.76296E-05 -0.48492E-05 1707 0.963E-03
314 F= -.24289071E+04 E0= -.24289900E+04 d E =-.137282E-01
curvature: -35.79 expect dE=-0.274E+01 dE for cont linesearch -0.221E-03
trial: gam= 1.87985 g(F)= 0.767E-01 g(S)= 0.000E+00 ort =-0.460E-02 (trialstep = 0.917E-01)
search vector abs. value= 0.121E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890111748E+04 0.59535E-02 -0.68661E+00 1704 0.317E+00 0.554E-01
DAV: 2 -0.242891367906E+04 -0.12562E-01 -0.14210E-01 1914 0.412E-01 0.319E-01
DAV: 3 -0.242891290894E+04 0.77013E-03 -0.25531E-03 2049 0.642E-02 0.202E-01
DAV: 4 -0.242891285051E+04 0.58425E-04 -0.38980E-03 2067 0.703E-02 0.135E-01
DAV: 5 -0.242891263630E+04 0.21421E-03 -0.28508E-03 2148 0.465E-02 0.588E-02
DAV: 6 -0.242891262483E+04 0.11474E-04 -0.44742E-04 2067 0.192E-02 0.401E-02
DAV: 7 -0.242891261157E+04 0.13260E-04 -0.84616E-05 1932 0.110E-02 0.247E-02
DAV: 8 -0.242891260661E+04 0.49532E-05 -0.41318E-05 1617 0.831E-03
315 F= -.24289126E+04 E0= -.24289956E+04 d E =-.554321E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.005543 1 .order -0.005635 -0.006241 -0.005030
step: 0.3669(harm= 0.4729) dis= 0.07638 next Energy= -2428.923149 (dE=-0.161E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881630517E+04 0.96306E-01 -0.61728E+01 1704 0.949E+00 0.167E+00
DAV: 2 -0.242893066827E+04 -0.11436E+00 -0.12939E+00 1923 0.124E+00 0.962E-01
DAV: 3 -0.242892360512E+04 0.70632E-02 -0.24334E-02 2049 0.195E-01 0.611E-01
DAV: 4 -0.242892287839E+04 0.72673E-03 -0.36073E-02 2076 0.212E-01 0.385E-01
DAV: 5 -0.242892114063E+04 0.17378E-02 -0.24922E-02 2085 0.136E-01 0.177E-01
DAV: 6 -0.242892098976E+04 0.15087E-03 -0.41310E-03 2049 0.580E-02 0.122E-01
DAV: 7 -0.242892087584E+04 0.11391E-03 -0.90775E-04 2058 0.346E-02 0.757E-02
DAV: 8 -0.242892083736E+04 0.38483E-04 -0.44419E-04 2076 0.253E-02 0.421E-02
DAV: 9 -0.242892082497E+04 0.12389E-04 -0.16085E-04 2049 0.136E-02 0.228E-02
DAV: 10 -0.242892082234E+04 0.26328E-05 -0.54232E-05 1626 0.915E-03
316 F= -.24289208E+04 E0= -.24290036E+04 d E =-.137589E-01
curvature: -38.90 expect dE=-0.283E+01 dE for cont linesearch -0.660E-04
trial: gam= 0.35121 g(F)= 0.728E-01 g(S)= 0.000E+00 ort = 0.454E-02 (trialstep = 0.147E+00)
search vector abs. value= 0.157E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892571137E+04 -0.48864E-02 -0.23001E+00 1704 0.184E+00 0.348E-01
DAV: 2 -0.242893009934E+04 -0.43880E-02 -0.50841E-02 2013 0.249E-01 0.198E-01
DAV: 3 -0.242892979358E+04 0.30576E-03 -0.19045E-03 2085 0.484E-02 0.138E-01
DAV: 4 -0.242892983437E+04 -0.40796E-04 -0.36781E-03 2418 0.456E-02 0.146E-01
DAV: 5 -0.242892961631E+04 0.21807E-03 -0.20570E-03 2292 0.391E-02 0.480E-02
DAV: 6 -0.242892961640E+04 -0.88039E-07 -0.31727E-04 2022 0.192E-02 0.256E-02
DAV: 7 -0.242892961070E+04 0.56916E-05 -0.52757E-05 1824 0.961E-03
317 F= -.24289296E+04 E0= -.24290123E+04 d E =-.878837E-02
trial-energy change: -0.008788 1 .order -0.008786 -0.010913 -0.006658
step: 0.3764(harm= 0.3764) dis= 0.02148 next Energy= -2428.934816 (dE=-0.140E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892543107E+04 0.41853E-02 -0.56281E+00 1704 0.288E+00 0.549E-01
DAV: 2 -0.242893622614E+04 -0.10795E-01 -0.12489E-01 2013 0.390E-01 0.309E-01
DAV: 3 -0.242893550100E+04 0.72513E-03 -0.48847E-03 2094 0.763E-02 0.219E-01
DAV: 4 -0.242893557404E+04 -0.73032E-04 -0.93558E-03 2418 0.707E-02 0.225E-01
DAV: 5 -0.242893505603E+04 0.51800E-03 -0.47339E-03 2283 0.610E-02 0.762E-02
DAV: 6 -0.242893504837E+04 0.76637E-05 -0.78369E-04 2040 0.307E-02 0.415E-02
DAV: 7 -0.242893503025E+04 0.18120E-04 -0.13773E-04 2049 0.157E-02 0.254E-02
DAV: 8 -0.242893502242E+04 0.78295E-05 -0.58217E-05 1986 0.104E-02
318 F= -.24289350E+04 E0= -.24290172E+04 d E =-.142001E-01
curvature: -3.98 expect dE=-0.928E-01 dE for cont linesearch -0.153E-04
trial: gam= 0.37282 g(F)= 0.233E-01 g(S)= 0.000E+00 ort = 0.246E-02 (trialstep = 0.193E+00)
search vector abs. value= 0.244E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893796993E+04 -0.29397E-02 -0.58555E-01 1716 0.930E-01 0.186E-01
DAV: 2 -0.242893912505E+04 -0.11551E-02 -0.13569E-02 2004 0.129E-01 0.112E-01
DAV: 3 -0.242893908534E+04 0.39717E-04 -0.16077E-03 2274 0.311E-02 0.102E-01
DAV: 4 -0.242893900865E+04 0.76688E-04 -0.11725E-03 2319 0.228E-02 0.637E-02
DAV: 5 -0.242893900919E+04 -0.54398E-06 -0.42900E-04 2112 0.214E-02 0.419E-02
DAV: 6 -0.242893898370E+04 0.25494E-04 -0.17276E-04 2094 0.132E-02 0.125E-02
DAV: 7 -0.242893898265E+04 0.10474E-05 -0.19129E-05 1293 0.597E-03
319 F= -.24289390E+04 E0= -.24290210E+04 d E =-.396023E-02
trial-energy change: -0.003960 1 .order -0.003968 -0.004670 -0.003267
step: 0.6414(harm= 0.6414) dis= 0.01790 next Energy= -2428.942794 (dE=-0.777E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893739662E+04 0.15871E-02 -0.31749E+00 1704 0.217E+00 0.432E-01
DAV: 2 -0.242894361885E+04 -0.62222E-02 -0.73837E-02 2004 0.300E-01 0.264E-01
DAV: 3 -0.242894335625E+04 0.26260E-03 -0.88846E-03 2265 0.728E-02 0.240E-01
DAV: 4 -0.242894295198E+04 0.40427E-03 -0.67759E-03 2301 0.529E-02 0.151E-01
DAV: 5 -0.242894295592E+04 -0.39389E-05 -0.24878E-03 2130 0.500E-02 0.102E-01
DAV: 6 -0.242894280469E+04 0.15123E-03 -0.94341E-04 2094 0.314E-02 0.290E-02
DAV: 7 -0.242894280493E+04 -0.23632E-06 -0.12127E-04 2022 0.132E-02 0.207E-02
DAV: 8 -0.242894280237E+04 0.25614E-05 -0.48519E-05 1770 0.880E-03
320 F= -.24289428E+04 E0= -.24290248E+04 d E =-.777995E-02
curvature: -3.22 expect dE=-0.705E-01 dE for cont linesearch -0.413E-07
trial: gam= 1.00691 g(F)= 0.218E-01 g(S)= 0.000E+00 ort =-0.559E-04 (trialstep = 0.256E+00)
search vector abs. value= 0.269E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894547772E+04 -0.26728E-02 -0.11949E+00 1704 0.133E+00 0.256E-01
DAV: 2 -0.242894773688E+04 -0.22592E-02 -0.25943E-02 1995 0.178E-01 0.141E-01
DAV: 3 -0.242894761544E+04 0.12144E-03 -0.11709E-03 2166 0.366E-02 0.108E-01
DAV: 4 -0.242894759375E+04 0.21687E-04 -0.16142E-03 2382 0.301E-02 0.100E-01
DAV: 5 -0.242894752853E+04 0.65222E-04 -0.10826E-03 2193 0.287E-02 0.445E-02
DAV: 6 -0.242894750831E+04 0.20217E-04 -0.34056E-04 2040 0.163E-02 0.166E-02
DAV: 7 -0.242894750649E+04 0.18202E-05 -0.32667E-05 1572 0.722E-03
321 F= -.24289475E+04 E0= -.24290296E+04 d E =-.470412E-02
trial-energy change: -0.004704 1 .order -0.004699 -0.005580 -0.003819
step: 0.8113(harm= 0.8113) dis= 0.02396 next Energy= -2428.951643 (dE=-0.884E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894233316E+04 0.51751E-02 -0.56206E+00 1704 0.289E+00 0.554E-01
DAV: 2 -0.242895291955E+04 -0.10586E-01 -0.12219E-01 1995 0.387E-01 0.305E-01
DAV: 3 -0.242895230064E+04 0.61891E-03 -0.53606E-03 2166 0.785E-02 0.233E-01
DAV: 4 -0.242895224205E+04 0.58590E-04 -0.84832E-03 2391 0.659E-02 0.219E-01
DAV: 5 -0.242895186234E+04 0.37970E-03 -0.47415E-03 2202 0.625E-02 0.859E-02
DAV: 6 -0.242895179932E+04 0.63023E-04 -0.14873E-03 2040 0.347E-02 0.373E-02
DAV: 7 -0.242895178786E+04 0.11461E-04 -0.15475E-04 2022 0.157E-02 0.258E-02
DAV: 8 -0.242895178038E+04 0.74849E-05 -0.75548E-05 2040 0.113E-02
322 F= -.24289518E+04 E0= -.24290342E+04 d E =-.897801E-02
curvature: -5.00 expect dE=-0.162E+00 dE for cont linesearch -0.332E-05
trial: gam= 1.35912 g(F)= 0.323E-01 g(S)= 0.000E+00 ort = 0.423E-03 (trialstep = 0.186E+00)
search vector abs. value= 0.530E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895485818E+04 -0.30703E-02 -0.12259E+00 1704 0.135E+00 0.253E-01
DAV: 2 -0.242895719698E+04 -0.23388E-02 -0.26605E-02 2013 0.180E-01 0.139E-01
DAV: 3 -0.242895704926E+04 0.14772E-03 -0.71423E-04 2076 0.317E-02 0.903E-02
DAV: 4 -0.242895705948E+04 -0.10218E-04 -0.12396E-03 2220 0.315E-02 0.823E-02
DAV: 5 -0.242895700794E+04 0.51535E-04 -0.10513E-03 2274 0.256E-02 0.469E-02
DAV: 6 -0.242895699025E+04 0.17695E-04 -0.22178E-04 2067 0.130E-02 0.181E-02
DAV: 7 -0.242895698887E+04 0.13814E-05 -0.27568E-05 1293 0.691E-03
323 F= -.24289570E+04 E0= -.24290395E+04 d E =-.520849E-02
trial-energy change: -0.005208 1 .order -0.005220 -0.006120 -0.004321
step: 0.6333(harm= 0.6333) dis= 0.02313 next Energy= -2428.962189 (dE=-0.104E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895040463E+04 0.65856E-02 -0.70658E+00 1704 0.324E+00 0.606E-01
DAV: 2 -0.242896379589E+04 -0.13391E-01 -0.15309E-01 1995 0.432E-01 0.334E-01
DAV: 3 -0.242896289029E+04 0.90560E-03 -0.38910E-03 2076 0.762E-02 0.216E-01
DAV: 4 -0.242896283070E+04 0.59591E-04 -0.62422E-03 2175 0.764E-02 0.168E-01
DAV: 5 -0.242896258652E+04 0.24418E-03 -0.48270E-03 2238 0.579E-02 0.951E-02
DAV: 6 -0.242896252735E+04 0.59169E-04 -0.10016E-03 2130 0.273E-02 0.474E-02
DAV: 7 -0.242896251083E+04 0.16526E-04 -0.13374E-04 2022 0.155E-02 0.287E-02
DAV: 8 -0.242896250602E+04 0.48096E-05 -0.70834E-05 1959 0.110E-02
324 F= -.24289625E+04 E0= -.24290447E+04 d E =-.107256E-01
curvature: -5.11 expect dE=-0.123E+00 dE for cont linesearch -0.341E-04
trial: gam= 0.70778 g(F)= 0.242E-01 g(S)= 0.000E+00 ort = 0.188E-02 (trialstep = 0.276E+00)
search vector abs. value= 0.292E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896529165E+04 -0.27808E-02 -0.14553E+00 1704 0.147E+00 0.289E-01
DAV: 2 -0.242896811637E+04 -0.28247E-02 -0.32672E-02 1977 0.200E-01 0.157E-01
DAV: 3 -0.242896793154E+04 0.18482E-03 -0.12834E-03 2112 0.402E-02 0.105E-01
DAV: 4 -0.242896788490E+04 0.46642E-04 -0.11162E-03 2094 0.329E-02 0.729E-02
DAV: 5 -0.242896783471E+04 0.50193E-04 -0.71102E-04 2040 0.271E-02 0.273E-02
DAV: 6 -0.242896783606E+04 -0.13543E-05 -0.17347E-04 2067 0.131E-02 0.248E-02
DAV: 7 -0.242896782996E+04 0.61021E-05 -0.43544E-05 1167 0.719E-03
325 F= -.24289678E+04 E0= -.24290501E+04 d E =-.532395E-02
trial-energy change: -0.005324 1 .order -0.005343 -0.007023 -0.003662
step: 0.5759(harm= 0.5759) dis= 0.01879 next Energy= -2428.969844 (dE=-0.734E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896685246E+04 0.98360E-03 -0.17286E+00 1704 0.160E+00 0.316E-01
DAV: 2 -0.242897021807E+04 -0.33656E-02 -0.38912E-02 1977 0.219E-01 0.172E-01
DAV: 3 -0.242896999295E+04 0.22513E-03 -0.14555E-03 2112 0.448E-02 0.116E-01
DAV: 4 -0.242896993375E+04 0.59192E-04 -0.11340E-03 2112 0.366E-02 0.833E-02
DAV: 5 -0.242896989117E+04 0.42588E-04 -0.82631E-04 2103 0.313E-02 0.519E-02
DAV: 6 -0.242896987045E+04 0.20717E-04 -0.35656E-04 2121 0.157E-02 0.252E-02
DAV: 7 -0.242896986554E+04 0.49108E-05 -0.52962E-05 1572 0.893E-03
326 F= -.24289699E+04 E0= -.24290521E+04 d E =-.735952E-02
curvature: -3.30 expect dE=-0.711E-01 dE for cont linesearch -0.386E-07
trial: gam= 0.93876 g(F)= 0.215E-01 g(S)= 0.000E+00 ort = 0.585E-04 (trialstep = 0.336E+00)
search vector abs. value= 0.279E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897160824E+04 -0.17378E-02 -0.21595E+00 1704 0.179E+00 0.345E-01
DAV: 2 -0.242897579956E+04 -0.41913E-02 -0.48761E-02 2004 0.244E-01 0.195E-01
DAV: 3 -0.242897555796E+04 0.24161E-03 -0.31777E-03 2175 0.529E-02 0.148E-01
DAV: 4 -0.242897545812E+04 0.99840E-04 -0.28420E-03 2301 0.403E-02 0.125E-01
DAV: 5 -0.242897542613E+04 0.31986E-04 -0.22595E-03 2220 0.393E-02 0.842E-02
DAV: 6 -0.242897534299E+04 0.83145E-04 -0.76993E-04 2085 0.241E-02 0.261E-02
DAV: 7 -0.242897534299E+04 0.84401E-09 -0.94779E-05 1932 0.107E-02
327 F= -.24289753E+04 E0= -.24290574E+04 d E =-.547745E-02
trial-energy change: -0.005477 1 .order -0.005466 -0.007247 -0.003686
step: 0.6830(harm= 0.6830) dis= 0.01773 next Energy= -2428.977239 (dE=-0.737E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897325660E+04 0.20864E-02 -0.23116E+00 1704 0.185E+00 0.359E-01
DAV: 2 -0.242897776176E+04 -0.45052E-02 -0.52420E-02 2004 0.253E-01 0.203E-01
DAV: 3 -0.242897751257E+04 0.24919E-03 -0.36373E-03 2193 0.556E-02 0.157E-01
DAV: 4 -0.242897739399E+04 0.11858E-03 -0.31660E-03 2301 0.421E-02 0.130E-01
DAV: 5 -0.242897735685E+04 0.37139E-04 -0.23841E-03 2211 0.414E-02 0.864E-02
DAV: 6 -0.242897726808E+04 0.88765E-04 -0.81750E-04 2094 0.254E-02 0.276E-02
DAV: 7 -0.242897726680E+04 0.12805E-05 -0.10440E-04 1986 0.113E-02 0.187E-02
DAV: 8 -0.242897726294E+04 0.38646E-05 -0.35849E-05 1581 0.851E-03
328 F= -.24289773E+04 E0= -.24290594E+04 d E =-.739740E-02
curvature: -4.42 expect dE=-0.887E-01 dE for cont linesearch -0.403E-06
trial: gam= 0.83773 g(F)= 0.201E-01 g(S)= 0.000E+00 ort = 0.160E-03 (trialstep = 0.405E+00)
search vector abs. value= 0.216E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897854228E+04 -0.12755E-02 -0.24815E+00 1704 0.192E+00 0.380E-01
DAV: 2 -0.242898336833E+04 -0.48260E-02 -0.56043E-02 2031 0.261E-01 0.209E-01
DAV: 3 -0.242898316166E+04 0.20667E-03 -0.43078E-03 2265 0.579E-02 0.181E-01
DAV: 4 -0.242898295494E+04 0.20672E-03 -0.38425E-03 2373 0.456E-02 0.135E-01
DAV: 5 -0.242898282689E+04 0.12804E-03 -0.15336E-03 2067 0.422E-02 0.394E-02
DAV: 6 -0.242898282966E+04 -0.27628E-05 -0.40862E-04 2022 0.207E-02 0.268E-02
DAV: 7 -0.242898282316E+04 0.64931E-05 -0.54930E-05 1761 0.980E-03
329 F= -.24289828E+04 E0= -.24290646E+04 d E =-.556023E-02
trial-energy change: -0.005560 1 .order -0.005579 -0.008186 -0.002972
step: 0.6360(harm= 0.6360) dis= 0.01439 next Energy= -2428.983689 (dE=-0.643E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898227350E+04 0.55615E-03 -0.80594E-01 1704 0.109E+00 0.220E-01
DAV: 2 -0.242898386587E+04 -0.15924E-02 -0.18379E-02 2031 0.149E-01 0.119E-01
DAV: 3 -0.242898379683E+04 0.69038E-04 -0.13728E-03 2265 0.327E-02 0.103E-01
DAV: 4 -0.242898373628E+04 0.60550E-04 -0.13258E-03 2337 0.260E-02 0.780E-02
DAV: 5 -0.242898369467E+04 0.41608E-04 -0.48819E-04 2085 0.244E-02 0.264E-02
DAV: 6 -0.242898369184E+04 0.28339E-05 -0.14233E-04 2049 0.124E-02 0.161E-02
DAV: 7 -0.242898368903E+04 0.28098E-05 -0.18745E-05 1158 0.611E-03
330 F= -.24289837E+04 E0= -.24290652E+04 d E =-.642609E-02
curvature: -3.40 expect dE=-0.573E-01 dE for cont linesearch -0.441E-06
trial: gam= 0.85460 g(F)= 0.168E-01 g(S)= 0.000E+00 ort = 0.167E-03 (trialstep = 0.451E+00)
search vector abs. value= 0.175E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898414767E+04 -0.45583E-03 -0.23488E+00 1704 0.187E+00 0.364E-01
DAV: 2 -0.242898879128E+04 -0.46436E-02 -0.53637E-02 1995 0.256E-01 0.201E-01
DAV: 3 -0.242898846719E+04 0.32409E-03 -0.14842E-03 2103 0.490E-02 0.134E-01
DAV: 4 -0.242898849273E+04 -0.25549E-04 -0.20652E-03 2166 0.465E-02 0.120E-01
DAV: 5 -0.242898835427E+04 0.13847E-03 -0.16512E-03 2238 0.392E-02 0.692E-02
DAV: 6 -0.242898831698E+04 0.37291E-04 -0.60438E-04 2166 0.195E-02 0.321E-02
DAV: 7 -0.242898830979E+04 0.71884E-05 -0.81524E-05 1887 0.115E-02
331 F= -.24289883E+04 E0= -.24290702E+04 d E =-.462076E-02
trial-energy change: -0.004621 1 .order -0.004607 -0.007663 -0.001552
step: 0.5659(harm= 0.5659) dis= 0.01576 next Energy= -2428.988494 (dE=-0.480E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898820123E+04 0.11575E-03 -0.15153E-01 1716 0.475E-01 0.961E-02
DAV: 2 -0.242898851681E+04 -0.31558E-03 -0.35761E-03 1995 0.661E-02 0.510E-02
DAV: 3 -0.242898849724E+04 0.19577E-04 -0.92022E-05 2094 0.126E-02 0.335E-02
DAV: 4 -0.242898849789E+04 -0.65241E-06 -0.11827E-04 2031 0.118E-02 0.267E-02
DAV: 5 -0.242898848938E+04 0.85087E-05 -0.64597E-05 1590 0.915E-03
332 F= -.24289885E+04 E0= -.24290705E+04 d E =-.480035E-02
curvature: -2.92 expect dE=-0.387E-01 dE for cont linesearch -0.370E-06
trial: gam= 0.79859 g(F)= 0.133E-01 g(S)= 0.000E+00 ort =-0.149E-03 (trialstep = 0.474E+00)
search vector abs. value= 0.125E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898886932E+04 -0.37143E-03 -0.21355E+00 1704 0.177E+00 0.348E-01
DAV: 2 -0.242899304185E+04 -0.41725E-02 -0.48714E-02 2022 0.244E-01 0.185E-01
DAV: 3 -0.242899276026E+04 0.28160E-03 -0.17206E-03 2121 0.477E-02 0.130E-01
DAV: 4 -0.242899281328E+04 -0.53021E-04 -0.34900E-03 2382 0.434E-02 0.145E-01
DAV: 5 -0.242899259449E+04 0.21879E-03 -0.18178E-03 2256 0.380E-02 0.404E-02
DAV: 6 -0.242899260557E+04 -0.11078E-04 -0.30797E-04 2022 0.183E-02 0.282E-02
DAV: 7 -0.242899259723E+04 0.83374E-05 -0.52578E-05 1743 0.939E-03
333 F= -.24289926E+04 E0= -.24290748E+04 d E =-.410786E-02
trial-energy change: -0.004108 1 .order -0.004121 -0.006229 -0.002014
step: 0.7008(harm= 0.7008) dis= 0.01196 next Energy= -2428.993091 (dE=-0.460E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899220973E+04 0.39585E-03 -0.48784E-01 1704 0.847E-01 0.168E-01
DAV: 2 -0.242899318680E+04 -0.97708E-03 -0.11255E-02 2031 0.117E-01 0.874E-02
DAV: 3 -0.242899311573E+04 0.71077E-04 -0.27413E-04 2085 0.222E-02 0.568E-02
DAV: 4 -0.242899312656E+04 -0.10835E-04 -0.63154E-04 2265 0.228E-02 0.623E-02
DAV: 5 -0.242899308536E+04 0.41200E-04 -0.45113E-04 2274 0.167E-02 0.223E-02
DAV: 6 -0.242899308483E+04 0.53675E-06 -0.55767E-05 1563 0.784E-03
334 F= -.24289931E+04 E0= -.24290754E+04 d E =-.459545E-02
curvature: -3.33 expect dE=-0.485E-01 dE for cont linesearch -0.179E-06
trial: gam= 1.01981 g(F)= 0.146E-01 g(S)= 0.000E+00 ort = 0.818E-04 (trialstep = 0.449E+00)
search vector abs. value= 0.144E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899334375E+04 -0.25839E-03 -0.22739E+00 1704 0.183E+00 0.375E-01
DAV: 2 -0.242899784980E+04 -0.45060E-02 -0.52717E-02 1995 0.253E-01 0.192E-01
DAV: 3 -0.242899756241E+04 0.28738E-03 -0.25195E-03 2139 0.510E-02 0.143E-01
DAV: 4 -0.242899754412E+04 0.18291E-04 -0.37646E-03 2364 0.431E-02 0.139E-01
DAV: 5 -0.242899737805E+04 0.16607E-03 -0.18410E-03 2265 0.404E-02 0.527E-02
DAV: 6 -0.242899736351E+04 0.14539E-04 -0.38282E-04 2049 0.211E-02 0.270E-02
DAV: 7 -0.242899735715E+04 0.63636E-05 -0.55547E-05 1860 0.101E-02
335 F= -.24289974E+04 E0= -.24290793E+04 d E =-.427232E-02
trial-energy change: -0.004272 1 .order -0.004259 -0.006575 -0.001944
step: 0.6368(harm= 0.6368) dis= 0.01178 next Energy= -2428.997752 (dE=-0.467E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899702314E+04 0.34036E-03 -0.40063E-01 1716 0.768E-01 0.161E-01
DAV: 2 -0.242899783885E+04 -0.81571E-03 -0.94156E-03 1995 0.107E-01 0.803E-02
DAV: 3 -0.242899778619E+04 0.52664E-04 -0.39681E-04 2130 0.214E-02 0.581E-02
DAV: 4 -0.242899778470E+04 0.14884E-05 -0.63295E-04 2328 0.185E-02 0.582E-02
DAV: 5 -0.242899775501E+04 0.29688E-04 -0.35388E-04 2193 0.173E-02 0.252E-02
DAV: 6 -0.242899774968E+04 0.53321E-05 -0.66443E-05 1716 0.912E-03
336 F= -.24289977E+04 E0= -.24290794E+04 d E =-.466485E-02
curvature: -3.14 expect dE=-0.367E-01 dE for cont linesearch -0.224E-06
trial: gam= 0.84295 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.102E-03 (trialstep = 0.486E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899785990E+04 -0.10489E-03 -0.19886E+00 1704 0.171E+00 0.336E-01
DAV: 2 -0.242900178036E+04 -0.39205E-02 -0.45428E-02 1986 0.235E-01 0.179E-01
DAV: 3 -0.242900152103E+04 0.25933E-03 -0.14754E-03 2085 0.439E-02 0.120E-01
DAV: 4 -0.242900154663E+04 -0.25594E-04 -0.25658E-03 2265 0.425E-02 0.122E-01
DAV: 5 -0.242900142073E+04 0.12589E-03 -0.19579E-03 2310 0.355E-02 0.573E-02
DAV: 6 -0.242900139652E+04 0.24216E-04 -0.37996E-04 2058 0.187E-02 0.254E-02
DAV: 7 -0.242900139214E+04 0.43758E-05 -0.60846E-05 1815 0.103E-02
337 F= -.24290014E+04 E0= -.24290832E+04 d E =-.364246E-02
trial-energy change: -0.003642 1 .order -0.003646 -0.005639 -0.001653
step: 0.6878(harm= 0.6878) dis= 0.01400 next Energy= -2429.001738 (dE=-0.399E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900108625E+04 0.31026E-03 -0.34175E-01 1716 0.711E-01 0.142E-01
DAV: 2 -0.242900177779E+04 -0.69154E-03 -0.78887E-03 1986 0.977E-02 0.737E-02
DAV: 3 -0.242900173490E+04 0.42888E-04 -0.22089E-04 2085 0.178E-02 0.484E-02
DAV: 4 -0.242900174127E+04 -0.63683E-05 -0.41623E-04 2193 0.181E-02 0.488E-02
DAV: 5 -0.242900172062E+04 0.20652E-04 -0.33135E-04 2247 0.144E-02 0.241E-02
DAV: 6 -0.242900171617E+04 0.44504E-05 -0.58848E-05 1392 0.739E-03
338 F= -.24290017E+04 E0= -.24290836E+04 d E =-.396649E-02
curvature: -3.38 expect dE=-0.438E-01 dE for cont linesearch -0.122E-05
trial: gam= 1.08853 g(F)= 0.130E-01 g(S)= 0.000E+00 ort =-0.203E-03 (trialstep = 0.407E+00)
search vector abs. value= 0.148E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900175649E+04 -0.35866E-04 -0.20116E+00 1704 0.171E+00 0.333E-01
DAV: 2 -0.242900574711E+04 -0.39906E-02 -0.46438E-02 1995 0.235E-01 0.181E-01
DAV: 3 -0.242900549773E+04 0.24938E-03 -0.23066E-03 2121 0.472E-02 0.135E-01
DAV: 4 -0.242900545235E+04 0.45378E-04 -0.28969E-03 2373 0.402E-02 0.130E-01
DAV: 5 -0.242900533448E+04 0.11787E-03 -0.18257E-03 2238 0.386E-02 0.604E-02
DAV: 6 -0.242900530081E+04 0.33666E-04 -0.39469E-04 2076 0.203E-02 0.261E-02
DAV: 7 -0.242900529589E+04 0.49231E-05 -0.58107E-05 1923 0.101E-02
339 F= -.24290053E+04 E0= -.24290874E+04 d E =-.357972E-02
trial-energy change: -0.003580 1 .order -0.003584 -0.005180 -0.001988
step: 0.6600(harm= 0.6600) dis= 0.01158 next Energy= -2429.005919 (dE=-0.420E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900448687E+04 0.81395E-03 -0.78040E-01 1704 0.106E+00 0.209E-01
DAV: 2 -0.242900605775E+04 -0.15709E-02 -0.18156E-02 2004 0.147E-01 0.112E-01
DAV: 3 -0.242900595920E+04 0.98553E-04 -0.83058E-04 2139 0.293E-02 0.833E-02
DAV: 4 -0.242900594701E+04 0.12187E-04 -0.11593E-03 2373 0.254E-02 0.822E-02
DAV: 5 -0.242900589262E+04 0.54386E-04 -0.68993E-04 2229 0.244E-02 0.354E-02
DAV: 6 -0.242900588136E+04 0.11262E-04 -0.13452E-04 2058 0.128E-02 0.165E-02
DAV: 7 -0.242900587831E+04 0.30548E-05 -0.21625E-05 1338 0.676E-03
340 F= -.24290059E+04 E0= -.24290881E+04 d E =-.416213E-02
curvature: -3.83 expect dE=-0.514E-01 dE for cont linesearch -0.187E-06
trial: gam= 1.01352 g(F)= 0.134E-01 g(S)= 0.000E+00 ort =-0.850E-04 (trialstep = 0.409E+00)
search vector abs. value= 0.165E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900571380E+04 0.16756E-03 -0.22854E+00 1704 0.183E+00 0.354E-01
DAV: 2 -0.242901019774E+04 -0.44839E-02 -0.51630E-02 1977 0.249E-01 0.191E-01
DAV: 3 -0.242900996848E+04 0.22927E-03 -0.27588E-03 2157 0.508E-02 0.154E-01
DAV: 4 -0.242900985836E+04 0.11012E-03 -0.30452E-03 2355 0.425E-02 0.130E-01
DAV: 5 -0.242900972493E+04 0.13343E-03 -0.16523E-03 2121 0.403E-02 0.444E-02
DAV: 6 -0.242900971719E+04 0.77320E-05 -0.40019E-04 2031 0.191E-02 0.268E-02
DAV: 7 -0.242900970998E+04 0.72185E-05 -0.49950E-05 1797 0.967E-03
341 F= -.24290097E+04 E0= -.24290914E+04 d E =-.383167E-02
trial-energy change: -0.003832 1 .order -0.003853 -0.005462 -0.002243
step: 0.6949(harm= 0.6949) dis= 0.01342 next Energy= -2429.010513 (dE=-0.463E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900849087E+04 0.12263E-02 -0.11099E+00 1704 0.127E+00 0.249E-01
DAV: 2 -0.242901069282E+04 -0.22019E-02 -0.25273E-02 1977 0.174E-01 0.133E-01
DAV: 3 -0.242901058047E+04 0.11235E-03 -0.12705E-03 2121 0.357E-02 0.106E-01
DAV: 4 -0.242901053028E+04 0.50186E-04 -0.14735E-03 2337 0.302E-02 0.903E-02
DAV: 5 -0.242901046171E+04 0.68565E-04 -0.80515E-04 2121 0.287E-02 0.321E-02
DAV: 6 -0.242901045679E+04 0.49288E-05 -0.20207E-04 2058 0.136E-02 0.193E-02
DAV: 7 -0.242901045210E+04 0.46836E-05 -0.23539E-05 1302 0.716E-03
342 F= -.24290105E+04 E0= -.24290915E+04 d E =-.457380E-02
curvature: -4.30 expect dE=-0.518E-01 dE for cont linesearch -0.416E-06
trial: gam= 0.90516 g(F)= 0.120E-01 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.467E+00)
search vector abs. value= 0.147E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900921550E+04 0.12413E-02 -0.27321E+00 1704 0.200E+00 0.378E-01
DAV: 2 -0.242901457083E+04 -0.53553E-02 -0.61636E-02 1959 0.271E-01 0.201E-01
DAV: 3 -0.242901419731E+04 0.37353E-03 -0.17866E-03 2076 0.498E-02 0.134E-01
DAV: 4 -0.242901411730E+04 0.80006E-04 -0.20039E-03 2103 0.444E-02 0.955E-02
DAV: 5 -0.242901401618E+04 0.10112E-03 -0.13230E-03 2067 0.357E-02 0.462E-02
DAV: 6 -0.242901400799E+04 0.81913E-05 -0.33248E-04 2040 0.164E-02 0.301E-02
DAV: 7 -0.242901399872E+04 0.92675E-05 -0.50779E-05 1716 0.947E-03
343 F= -.24290140E+04 E0= -.24290951E+04 d E =-.354662E-02
trial-energy change: -0.003547 1 .order -0.003579 -0.005564 -0.001594
step: 0.6539(harm= 0.6539) dis= 0.01182 next Energy= -2429.014352 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901349796E+04 0.51003E-03 -0.44077E-01 1704 0.803E-01 0.155E-01
DAV: 2 -0.242901437988E+04 -0.88192E-03 -0.10066E-02 1968 0.110E-01 0.809E-02
DAV: 3 -0.242901432356E+04 0.56315E-04 -0.26124E-04 2094 0.205E-02 0.546E-02
DAV: 4 -0.242901431483E+04 0.87379E-05 -0.27288E-04 2085 0.181E-02 0.448E-02
DAV: 5 -0.242901429772E+04 0.17104E-04 -0.25016E-04 2175 0.165E-02 0.291E-02
DAV: 6 -0.242901428938E+04 0.83406E-05 -0.10456E-04 1554 0.839E-03 0.118E-02
DAV: 7 -0.242901428810E+04 0.12869E-05 -0.10039E-05 1068 0.469E-03
344 F= -.24290143E+04 E0= -.24290953E+04 d E =-.383599E-02
curvature: -4.03 expect dE=-0.506E-01 dE for cont linesearch -0.472E-06
trial: gam= 1.02853 g(F)= 0.126E-01 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.442E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901272493E+04 0.15645E-02 -0.29789E+00 1704 0.208E+00 0.379E-01
DAV: 2 -0.242901852315E+04 -0.57982E-02 -0.67112E-02 1986 0.282E-01 0.209E-01
DAV: 3 -0.242901814370E+04 0.37945E-03 -0.23108E-03 2076 0.528E-02 0.147E-01
DAV: 4 -0.242901814840E+04 -0.47009E-05 -0.39196E-03 2373 0.484E-02 0.150E-01
DAV: 5 -0.242901791624E+04 0.23216E-03 -0.24220E-03 2238 0.437E-02 0.567E-02
DAV: 6 -0.242901790637E+04 0.98713E-05 -0.49575E-04 2031 0.214E-02 0.292E-02
DAV: 7 -0.242901789862E+04 0.77433E-05 -0.67049E-05 1923 0.106E-02
345 F= -.24290179E+04 E0= -.24290994E+04 d E =-.361053E-02
trial-energy change: -0.003611 1 .order -0.003641 -0.005484 -0.001798
step: 0.6570(harm= 0.6570) dis= 0.01249 next Energy= -2429.018368 (dE=-0.408E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901703768E+04 0.86869E-03 -0.70964E-01 1704 0.101E+00 0.189E-01
DAV: 2 -0.242901844424E+04 -0.14066E-02 -0.16217E-02 1986 0.139E-01 0.101E-01
DAV: 3 -0.242901835538E+04 0.88862E-04 -0.52792E-04 2076 0.262E-02 0.702E-02
DAV: 4 -0.242901835626E+04 -0.88266E-06 -0.87309E-04 2328 0.242E-02 0.714E-02
DAV: 5 -0.242901830306E+04 0.53194E-04 -0.61209E-04 2238 0.221E-02 0.326E-02
DAV: 6 -0.242901829606E+04 0.70071E-05 -0.14188E-04 2049 0.112E-02 0.154E-02
DAV: 7 -0.242901829309E+04 0.29718E-05 -0.17485E-05 1221 0.596E-03
346 F= -.24290183E+04 E0= -.24291001E+04 d E =-.400499E-02
curvature: -4.44 expect dE=-0.571E-01 dE for cont linesearch -0.999E-06
trial: gam= 0.99841 g(F)= 0.129E-01 g(S)= 0.000E+00 ort =-0.194E-03 (trialstep = 0.452E+00)
search vector abs. value= 0.180E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901666739E+04 0.16287E-02 -0.31632E+00 1704 0.215E+00 0.396E-01
DAV: 2 -0.242902271706E+04 -0.60497E-02 -0.70144E-02 1950 0.289E-01 0.214E-01
DAV: 3 -0.242902229688E+04 0.42018E-03 -0.17251E-03 2085 0.497E-02 0.140E-01
DAV: 4 -0.242902231105E+04 -0.14170E-04 -0.35337E-03 2274 0.511E-02 0.142E-01
DAV: 5 -0.242902211351E+04 0.19754E-03 -0.26358E-03 2292 0.400E-02 0.597E-02
DAV: 6 -0.242902209706E+04 0.16449E-04 -0.36640E-04 2013 0.190E-02 0.308E-02
DAV: 7 -0.242902208976E+04 0.73063E-05 -0.72513E-05 1869 0.112E-02
347 F= -.24290221E+04 E0= -.24291036E+04 d E =-.379667E-02
trial-energy change: -0.003797 1 .order -0.003796 -0.005731 -0.001862
step: 0.6702(harm= 0.6702) dis= 0.01124 next Energy= -2429.022537 (dE=-0.424E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902123693E+04 0.86013E-03 -0.73262E-01 1704 0.103E+00 0.194E-01
DAV: 2 -0.242902266237E+04 -0.14254E-02 -0.16427E-02 1959 0.140E-01 0.102E-01
DAV: 3 -0.242902256969E+04 0.92687E-04 -0.38208E-04 2076 0.241E-02 0.668E-02
DAV: 4 -0.242902257333E+04 -0.36436E-05 -0.78256E-04 2256 0.247E-02 0.672E-02
DAV: 5 -0.242902252967E+04 0.43665E-04 -0.60164E-04 2292 0.187E-02 0.291E-02
DAV: 6 -0.242902252541E+04 0.42576E-05 -0.76242E-05 1608 0.879E-03
348 F= -.24290225E+04 E0= -.24291037E+04 d E =-.423232E-02
curvature: -4.76 expect dE=-0.582E-01 dE for cont linesearch -0.396E-06
trial: gam= 0.92839 g(F)= 0.122E-01 g(S)= 0.000E+00 ort =-0.122E-03 (trialstep = 0.496E+00)
search vector abs. value= 0.167E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902016396E+04 0.23657E-02 -0.36476E+00 1704 0.231E+00 0.423E-01
DAV: 2 -0.242902710555E+04 -0.69416E-02 -0.80405E-02 1959 0.311E-01 0.228E-01
DAV: 3 -0.242902659534E+04 0.51022E-03 -0.16555E-03 2085 0.530E-02 0.146E-01
DAV: 4 -0.242902648943E+04 0.10590E-03 -0.20442E-03 2085 0.560E-02 0.960E-02
DAV: 5 -0.242902638141E+04 0.10803E-03 -0.12077E-03 2076 0.380E-02 0.475E-02
DAV: 6 -0.242902636984E+04 0.11568E-04 -0.27576E-04 1977 0.163E-02 0.347E-02
DAV: 7 -0.242902635928E+04 0.10560E-04 -0.82061E-05 1851 0.103E-02 0.200E-02
DAV: 8 -0.242902635529E+04 0.39889E-05 -0.28626E-05 1365 0.713E-03
349 F= -.24290264E+04 E0= -.24291075E+04 d E =-.382988E-02
trial-energy change: -0.003830 1 .order -0.003842 -0.006009 -0.001674
step: 0.6876(harm= 0.6876) dis= 0.01008 next Energy= -2429.026690 (dE=-0.416E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902571999E+04 0.63929E-03 -0.54419E-01 1704 0.892E-01 0.163E-01
DAV: 2 -0.242902676469E+04 -0.10447E-02 -0.12050E-02 1959 0.120E-01 0.878E-02
DAV: 3 -0.242902668702E+04 0.77664E-04 -0.25728E-04 2085 0.209E-02 0.566E-02
DAV: 4 -0.242902667266E+04 0.14363E-04 -0.36725E-04 2139 0.224E-02 0.411E-02
DAV: 5 -0.242902665380E+04 0.18865E-04 -0.28317E-04 2139 0.163E-02 0.245E-02
DAV: 6 -0.242902664906E+04 0.47334E-05 -0.68693E-05 1419 0.737E-03
350 F= -.24290266E+04 E0= -.24291077E+04 d E =-.412365E-02
curvature: -4.74 expect dE=-0.609E-01 dE for cont linesearch -0.197E-05
trial: gam= 1.08133 g(F)= 0.128E-01 g(S)= 0.000E+00 ort =-0.264E-03 (trialstep = 0.430E+00)
search vector abs. value= 0.207E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902424622E+04 0.24076E-02 -0.35385E+00 1704 0.227E+00 0.407E-01
DAV: 2 -0.242903098348E+04 -0.67373E-02 -0.77646E-02 1977 0.304E-01 0.223E-01
DAV: 3 -0.242903050174E+04 0.48174E-03 -0.16133E-03 2085 0.509E-02 0.146E-01
DAV: 4 -0.242903063529E+04 -0.13355E-03 -0.38507E-03 2274 0.585E-02 0.184E-01
DAV: 5 -0.242903026443E+04 0.37085E-03 -0.33366E-03 2292 0.447E-02 0.499E-02
DAV: 6 -0.242903028638E+04 -0.21950E-04 -0.35415E-04 1995 0.186E-02 0.326E-02
DAV: 7 -0.242903027892E+04 0.74662E-05 -0.80487E-05 1896 0.107E-02
351 F= -.24290303E+04 E0= -.24291116E+04 d E =-.362985E-02
trial-energy change: -0.003630 1 .order -0.003589 -0.005401 -0.001776
step: 0.6217(harm= 0.6406) dis= 0.01086 next Energy= -2429.030679 (dE=-0.403E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902948563E+04 0.80075E-03 -0.70439E-01 1704 0.101E+00 0.185E-01
DAV: 2 -0.242903085633E+04 -0.13707E-02 -0.15648E-02 1977 0.137E-01 0.988E-02
DAV: 3 -0.242903076185E+04 0.94482E-04 -0.28353E-04 2076 0.227E-02 0.635E-02
DAV: 4 -0.242903077544E+04 -0.13593E-04 -0.64441E-04 2184 0.267E-02 0.673E-02
DAV: 5 -0.242903072111E+04 0.54331E-04 -0.51571E-04 2274 0.188E-02 0.232E-02
DAV: 6 -0.242903072111E+04 0.64756E-08 -0.62947E-05 1590 0.788E-03
352 F= -.24290307E+04 E0= -.24291123E+04 d E =-.407204E-02
curvature: -5.25 expect dE=-0.632E-01 dE for cont linesearch -0.334E-05
trial: gam= 0.85809 g(F)= 0.121E-01 g(S)= 0.000E+00 ort = 0.364E-03 (trialstep = 0.468E+00)
search vector abs. value= 0.165E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902912424E+04 0.15969E-02 -0.31083E+00 1704 0.213E+00 0.393E-01
DAV: 2 -0.242903505778E+04 -0.59335E-02 -0.68568E-02 1968 0.286E-01 0.214E-01
DAV: 3 -0.242903468565E+04 0.37214E-03 -0.20193E-03 2094 0.518E-02 0.147E-01
DAV: 4 -0.242903467558E+04 0.10065E-04 -0.27681E-03 2256 0.497E-02 0.142E-01
DAV: 5 -0.242903450188E+04 0.17370E-03 -0.27862E-03 2238 0.451E-02 0.823E-02
DAV: 6 -0.242903444127E+04 0.60612E-04 -0.80163E-04 2094 0.225E-02 0.312E-02
DAV: 7 -0.242903443710E+04 0.41667E-05 -0.79153E-05 1914 0.118E-02
353 F= -.24290344E+04 E0= -.24291156E+04 d E =-.371600E-02
trial-energy change: -0.003716 1 .order -0.003728 -0.005789 -0.001666
step: 0.6575(harm= 0.6575) dis= 0.00793 next Energy= -2429.034786 (dE=-0.406E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903385639E+04 0.58488E-03 -0.50810E-01 1704 0.861E-01 0.162E-01
DAV: 2 -0.242903485278E+04 -0.99638E-03 -0.11386E-02 1968 0.117E-01 0.860E-02
DAV: 3 -0.242903479506E+04 0.57718E-04 -0.32532E-04 2085 0.209E-02 0.588E-02
DAV: 4 -0.242903479577E+04 -0.70839E-06 -0.46474E-04 2211 0.204E-02 0.574E-02
DAV: 5 -0.242903476588E+04 0.29890E-04 -0.43571E-04 2238 0.182E-02 0.317E-02
DAV: 6 -0.242903475737E+04 0.85045E-05 -0.12165E-04 1698 0.890E-03 0.128E-02
DAV: 7 -0.242903475624E+04 0.11330E-05 -0.12412E-05 1104 0.495E-03
354 F= -.24290348E+04 E0= -.24291156E+04 d E =-.403513E-02
curvature: -4.40 expect dE=-0.489E-01 dE for cont linesearch -0.126E-06
trial: gam= 0.98363 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.687E-04 (trialstep = 0.490E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903222688E+04 0.25305E-02 -0.35705E+00 1704 0.228E+00 0.413E-01
DAV: 2 -0.242903896106E+04 -0.67342E-02 -0.77066E-02 1959 0.304E-01 0.224E-01
DAV: 3 -0.242903847815E+04 0.48291E-03 -0.14710E-03 2085 0.501E-02 0.147E-01
DAV: 4 -0.242903860586E+04 -0.12771E-03 -0.34080E-03 2319 0.572E-02 0.185E-01
DAV: 5 -0.242903823593E+04 0.36993E-03 -0.33576E-03 2301 0.450E-02 0.531E-02
DAV: 6 -0.242903825217E+04 -0.16240E-04 -0.39232E-04 1995 0.189E-02 0.317E-02
DAV: 7 -0.242903824397E+04 0.82037E-05 -0.69640E-05 1887 0.107E-02
355 F= -.24290382E+04 E0= -.24291191E+04 d E =-.348773E-02
trial-energy change: -0.003488 1 .order -0.003491 -0.005405 -0.001578
step: 0.6914(harm= 0.6914) dis= 0.00838 next Energy= -2429.038573 (dE=-0.382E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903752322E+04 0.72895E-03 -0.60728E-01 1704 0.942E-01 0.174E-01
DAV: 2 -0.242903869294E+04 -0.11697E-02 -0.13295E-02 1959 0.126E-01 0.919E-02
DAV: 3 -0.242903861282E+04 0.80120E-04 -0.23110E-04 2085 0.209E-02 0.591E-02
DAV: 4 -0.242903862375E+04 -0.10931E-04 -0.51376E-04 2238 0.243E-02 0.653E-02
DAV: 5 -0.242903857638E+04 0.47366E-04 -0.45285E-04 2292 0.175E-02 0.223E-02
DAV: 6 -0.242903857622E+04 0.15942E-06 -0.60356E-05 1491 0.739E-03
356 F= -.24290386E+04 E0= -.24291194E+04 d E =-.381998E-02
curvature: -5.36 expect dE=-0.642E-01 dE for cont linesearch -0.816E-07
trial: gam= 1.02990 g(F)= 0.120E-01 g(S)= 0.000E+00 ort = 0.511E-04 (trialstep = 0.468E+00)
search vector abs. value= 0.193E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903597904E+04 0.25973E-02 -0.36934E+00 1704 0.232E+00 0.424E-01
DAV: 2 -0.242904291722E+04 -0.69382E-02 -0.80734E-02 1986 0.311E-01 0.240E-01
DAV: 3 -0.242904246816E+04 0.44907E-03 -0.39739E-03 2139 0.596E-02 0.178E-01
DAV: 4 -0.242904235201E+04 0.11614E-03 -0.45133E-03 2373 0.504E-02 0.167E-01
DAV: 5 -0.242904218345E+04 0.16857E-03 -0.34522E-03 2265 0.507E-02 0.889E-02
DAV: 6 -0.242904210079E+04 0.82662E-04 -0.10313E-03 2067 0.272E-02 0.324E-02
DAV: 7 -0.242904209519E+04 0.55933E-05 -0.90109E-05 1932 0.116E-02
357 F= -.24290421E+04 E0= -.24291236E+04 d E =-.351897E-02
trial-energy change: -0.003519 1 .order -0.003519 -0.005637 -0.001400
step: 0.6232(harm= 0.6232) dis= 0.00784 next Energy= -2429.042326 (dE=-0.375E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904162003E+04 0.48075E-03 -0.40412E-01 1704 0.767E-01 0.143E-01
DAV: 2 -0.242904240714E+04 -0.78711E-03 -0.90342E-03 1986 0.104E-01 0.791E-02
DAV: 3 -0.242904235861E+04 0.48526E-04 -0.39805E-04 2130 0.198E-02 0.579E-02
DAV: 4 -0.242904234953E+04 0.90873E-05 -0.53188E-04 2301 0.173E-02 0.555E-02
DAV: 5 -0.242904232816E+04 0.21367E-04 -0.35968E-04 2184 0.171E-02 0.278E-02
DAV: 6 -0.242904232000E+04 0.81641E-05 -0.96577E-05 1698 0.899E-03
358 F= -.24290423E+04 E0= -.24291241E+04 d E =-.374377E-02
curvature: -5.01 expect dE=-0.556E-01 dE for cont linesearch -0.173E-06
trial: gam= 0.92963 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.817E-04 (trialstep = 0.499E+00)
search vector abs. value= 0.178E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904008239E+04 0.22458E-02 -0.34846E+00 1704 0.225E+00 0.410E-01
DAV: 2 -0.242904653129E+04 -0.64489E-02 -0.74998E-02 1950 0.300E-01 0.230E-01
DAV: 3 -0.242904608949E+04 0.44180E-03 -0.19659E-03 2103 0.529E-02 0.155E-01
DAV: 4 -0.242904618527E+04 -0.95786E-04 -0.41207E-03 2355 0.549E-02 0.184E-01
DAV: 5 -0.242904587282E+04 0.31245E-03 -0.37619E-03 2310 0.455E-02 0.674E-02
DAV: 6 -0.242904585774E+04 0.15083E-04 -0.58730E-04 2040 0.215E-02 0.340E-02
DAV: 7 -0.242904584830E+04 0.94365E-05 -0.98310E-05 1950 0.122E-02
359 F= -.24290458E+04 E0= -.24291274E+04 d E =-.352831E-02
trial-energy change: -0.003528 1 .order -0.003496 -0.005502 -0.001489
step: 0.6846(harm= 0.6846) dis= 0.00778 next Energy= -2429.046092 (dE=-0.377E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904528566E+04 0.57208E-03 -0.48021E-01 1704 0.838E-01 0.155E-01
DAV: 2 -0.242904620033E+04 -0.91467E-03 -0.10519E-02 1959 0.112E-01 0.851E-02
DAV: 3 -0.242904614075E+04 0.59581E-04 -0.24564E-04 2103 0.196E-02 0.559E-02
DAV: 4 -0.242904615106E+04 -0.10304E-04 -0.56976E-04 2283 0.208E-02 0.609E-02
DAV: 5 -0.242904611400E+04 0.37053E-04 -0.44986E-04 2292 0.157E-02 0.231E-02
DAV: 6 -0.242904611184E+04 0.21683E-05 -0.58873E-05 1482 0.738E-03
360 F= -.24290461E+04 E0= -.24291276E+04 d E =-.379184E-02
curvature: -5.53 expect dE=-0.639E-01 dE for cont linesearch -0.280E-06
trial: gam= 1.02041 g(F)= 0.115E-01 g(S)= 0.000E+00 ort =-0.950E-04 (trialstep = 0.485E+00)
search vector abs. value= 0.197E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904343679E+04 0.26772E-02 -0.37321E+00 1704 0.234E+00 0.436E-01
DAV: 2 -0.242905036366E+04 -0.69269E-02 -0.80330E-02 1950 0.311E-01 0.240E-01
DAV: 3 -0.242904991910E+04 0.44456E-03 -0.29606E-03 2121 0.579E-02 0.177E-01
DAV: 4 -0.242904991492E+04 0.41755E-05 -0.54294E-03 2409 0.541E-02 0.178E-01
DAV: 5 -0.242904957140E+04 0.34352E-03 -0.27044E-03 2184 0.499E-02 0.436E-02
DAV: 6 -0.242904959055E+04 -0.19148E-04 -0.49830E-04 2004 0.225E-02 0.322E-02
DAV: 7 -0.242904958020E+04 0.10345E-04 -0.73763E-05 1905 0.108E-02 0.196E-02
DAV: 8 -0.242904957773E+04 0.24745E-05 -0.29643E-05 1428 0.688E-03
361 F= -.24290496E+04 E0= -.24291307E+04 d E =-.346589E-02
trial-energy change: -0.003466 1 .order -0.003497 -0.005555 -0.001440
step: 0.6554(harm= 0.6554) dis= 0.00802 next Energy= -2429.049861 (dE=-0.375E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904905861E+04 0.52159E-03 -0.45757E-01 1704 0.818E-01 0.153E-01
DAV: 2 -0.242904991672E+04 -0.85811E-03 -0.98954E-03 1950 0.109E-01 0.838E-02
DAV: 3 -0.242904986265E+04 0.54075E-04 -0.38073E-04 2130 0.203E-02 0.623E-02
DAV: 4 -0.242904986229E+04 0.35562E-06 -0.65801E-04 2346 0.188E-02 0.633E-02
DAV: 5 -0.242904981990E+04 0.42391E-04 -0.34349E-04 2139 0.175E-02 0.159E-02
DAV: 6 -0.242904982169E+04 -0.17893E-05 -0.62176E-05 1662 0.817E-03
362 F= -.24290498E+04 E0= -.24291308E+04 d E =-.370985E-02
curvature: -5.64 expect dE=-0.620E-01 dE for cont linesearch -0.903E-06
trial: gam= 0.93929 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.178E-03 (trialstep = 0.519E+00)
search vector abs. value= 0.184E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904652839E+04 0.32915E-02 -0.40011E+00 1704 0.242E+00 0.451E-01
DAV: 2 -0.242905391014E+04 -0.73817E-02 -0.86153E-02 1986 0.324E-01 0.249E-01
DAV: 3 -0.242905338851E+04 0.52162E-03 -0.26446E-03 2085 0.603E-02 0.178E-01
DAV: 4 -0.242905345412E+04 -0.65614E-04 -0.56922E-03 2391 0.580E-02 0.192E-01
DAV: 5 -0.242905301417E+04 0.43996E-03 -0.31386E-03 2211 0.513E-02 0.390E-02
DAV: 6 -0.242905305242E+04 -0.38245E-04 -0.43314E-04 1995 0.220E-02 0.330E-02
DAV: 7 -0.242905304269E+04 0.97284E-05 -0.70911E-05 1941 0.105E-02
363 F= -.24290530E+04 E0= -.24291345E+04 d E =-.322100E-02
trial-energy change: -0.003221 1 .order -0.003188 -0.005627 -0.000749
step: 0.5992(harm= 0.5992) dis= 0.00722 next Energy= -2429.053067 (dE=-0.325E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905292844E+04 0.12397E-03 -0.94609E-02 1716 0.373E-01 0.743E-02
DAV: 2 -0.242905311522E+04 -0.18677E-03 -0.21399E-03 1986 0.511E-02 0.382E-02
DAV: 3 -0.242905310336E+04 0.11853E-04 -0.53438E-05 1833 0.977E-03 0.252E-02
DAV: 4 -0.242905310394E+04 -0.57694E-06 -0.84147E-05 1419 0.970E-03
364 F= -.24290531E+04 E0= -.24291346E+04 d E =-.328225E-02
curvature: -5.10 expect dE=-0.452E-01 dE for cont linesearch -0.475E-05
trial: gam= 0.76801 g(F)= 0.886E-02 g(S)= 0.000E+00 ort = 0.415E-03 (trialstep = 0.535E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905186265E+04 0.12407E-02 -0.25013E+00 1704 0.192E+00 0.366E-01
DAV: 2 -0.242905648085E+04 -0.46182E-02 -0.55214E-02 1968 0.258E-01 0.214E-01
DAV: 3 -0.242905616581E+04 0.31504E-03 -0.37123E-03 2103 0.600E-02 0.162E-01
DAV: 4 -0.242905596070E+04 0.20511E-03 -0.28382E-03 2202 0.457E-02 0.121E-01
DAV: 5 -0.242905595146E+04 0.92386E-05 -0.29081E-03 2220 0.431E-02 0.105E-01
DAV: 6 -0.242905582107E+04 0.13039E-03 -0.11554E-03 2229 0.254E-02 0.260E-02
DAV: 7 -0.242905582691E+04 -0.58386E-05 -0.89233E-05 1959 0.118E-02
365 F= -.24290558E+04 E0= -.24291373E+04 d E =-.272296E-02
trial-energy change: -0.002723 1 .order -0.002818 -0.004915 -0.000721
step: 0.6456(harm= 0.6275) dis= 0.00643 next Energy= -2429.055900 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905569373E+04 0.12734E-03 -0.10635E-01 1716 0.395E-01 0.781E-02
DAV: 2 -0.242905590345E+04 -0.20972E-03 -0.24256E-03 1968 0.540E-02 0.442E-02
DAV: 3 -0.242905589367E+04 0.97819E-05 -0.17673E-04 1914 0.127E-02 0.352E-02
DAV: 4 -0.242905588393E+04 0.97366E-05 -0.13851E-04 1455 0.993E-03 0.258E-02
DAV: 5 -0.242905588311E+04 0.82178E-06 -0.11115E-04 1590 0.920E-03 0.192E-02
DAV: 6 -0.242905587859E+04 0.45190E-05 -0.45146E-05 1068 0.545E-03
366 F= -.24290559E+04 E0= -.24291374E+04 d E =-.277465E-02
curvature: -3.89 expect dE=-0.335E-01 dE for cont linesearch -0.230E-05
trial: gam= 1.01645 g(F)= 0.861E-02 g(S)= 0.000E+00 ort =-0.264E-03 (trialstep = 0.506E+00)
search vector abs. value= 0.130E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905453998E+04 0.13431E-02 -0.24593E+00 1704 0.190E+00 0.356E-01
DAV: 2 -0.242905902498E+04 -0.44850E-02 -0.52840E-02 1968 0.253E-01 0.199E-01
DAV: 3 -0.242905867703E+04 0.34795E-03 -0.17171E-03 2112 0.484E-02 0.134E-01
DAV: 4 -0.242905863442E+04 0.42612E-04 -0.21817E-03 2175 0.449E-02 0.111E-01
DAV: 5 -0.242905851944E+04 0.11498E-03 -0.17869E-03 2157 0.401E-02 0.717E-02
DAV: 6 -0.242905847470E+04 0.44735E-04 -0.64217E-04 2130 0.198E-02 0.276E-02
DAV: 7 -0.242905847071E+04 0.39952E-05 -0.54161E-05 1779 0.997E-03
367 F= -.24290585E+04 E0= -.24291398E+04 d E =-.259212E-02
trial-energy change: -0.002592 1 .order -0.002606 -0.004223 -0.000990
step: 0.6611(harm= 0.6611) dis= 0.00692 next Energy= -2429.058637 (dE=-0.276E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905821788E+04 0.25683E-03 -0.23112E-01 1704 0.582E-01 0.112E-01
DAV: 2 -0.242905865563E+04 -0.43775E-03 -0.50795E-03 1977 0.785E-02 0.611E-02
DAV: 3 -0.242905862390E+04 0.31727E-04 -0.15610E-04 2103 0.152E-02 0.408E-02
DAV: 4 -0.242905862056E+04 0.33379E-05 -0.20966E-04 2085 0.142E-02 0.339E-02
DAV: 5 -0.242905860797E+04 0.12597E-04 -0.15308E-04 2013 0.126E-02 0.202E-02
DAV: 6 -0.242905860458E+04 0.33833E-05 -0.54064E-05 1266 0.617E-03
368 F= -.24290586E+04 E0= -.24291398E+04 d E =-.272599E-02
curvature: -5.16 expect dE=-0.457E-01 dE for cont linesearch -0.713E-06
trial: gam= 0.94389 g(F)= 0.886E-02 g(S)= 0.000E+00 ort =-0.134E-03 (trialstep = 0.537E+00)
search vector abs. value= 0.125E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905691928E+04 0.16887E-02 -0.27053E+00 1704 0.199E+00 0.374E-01
DAV: 2 -0.242906191205E+04 -0.49928E-02 -0.58995E-02 1977 0.269E-01 0.210E-01
DAV: 3 -0.242906151164E+04 0.40041E-03 -0.18653E-03 2094 0.503E-02 0.139E-01
DAV: 4 -0.242906150946E+04 0.21856E-05 -0.28619E-03 2211 0.493E-02 0.133E-01
DAV: 5 -0.242906132292E+04 0.18653E-03 -0.24576E-03 2229 0.416E-02 0.663E-02
DAV: 6 -0.242906129764E+04 0.25284E-04 -0.60249E-04 2031 0.199E-02 0.308E-02
DAV: 7 -0.242906129013E+04 0.75083E-05 -0.81496E-05 1833 0.107E-02
369 F= -.24290613E+04 E0= -.24291428E+04 d E =-.268555E-02
trial-energy change: -0.002686 1 .order -0.002669 -0.004691 -0.000647
step: 0.6230(harm= 0.6230) dis= 0.00619 next Energy= -2429.061325 (dE=-0.272E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906121048E+04 0.87163E-04 -0.69454E-02 1716 0.319E-01 0.639E-02
DAV: 2 -0.242906134959E+04 -0.13911E-03 -0.16028E-03 1986 0.443E-02 0.340E-02
DAV: 3 -0.242906133982E+04 0.97695E-05 -0.47277E-05 1671 0.853E-03
370 F= -.24290613E+04 E0= -.24291430E+04 d E =-.273523E-02
curvature: -4.45 expect dE=-0.339E-01 dE for cont linesearch -0.775E-06
trial: gam= 0.85290 g(F)= 0.762E-02 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.554E+00)
search vector abs. value= 0.985E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906037793E+04 0.97165E-03 -0.21653E+00 1704 0.178E+00 0.340E-01
DAV: 2 -0.242906426331E+04 -0.38854E-02 -0.46207E-02 1977 0.238E-01 0.192E-01
DAV: 3 -0.242906392096E+04 0.34235E-03 -0.11449E-03 2094 0.427E-02 0.124E-01
DAV: 4 -0.242906397192E+04 -0.50958E-04 -0.25194E-03 2301 0.466E-02 0.139E-01
DAV: 5 -0.242906378072E+04 0.19120E-03 -0.22941E-03 2328 0.361E-02 0.545E-02
DAV: 6 -0.242906376802E+04 0.12702E-04 -0.36528E-04 2013 0.162E-02 0.269E-02
DAV: 7 -0.242906376195E+04 0.60751E-05 -0.59850E-05 1788 0.965E-03
371 F= -.24290638E+04 E0= -.24291454E+04 d E =-.242213E-02
trial-energy change: -0.002422 1 .order -0.002447 -0.004295 -0.000599
step: 0.6441(harm= 0.6441) dis= 0.00577 next Energy= -2429.063835 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906370705E+04 0.60970E-04 -0.57231E-02 1716 0.290E-01 0.580E-02
DAV: 2 -0.242906382061E+04 -0.11356E-03 -0.13175E-03 1977 0.400E-02 0.315E-02
DAV: 3 -0.242906381241E+04 0.81984E-05 -0.50909E-05 1518 0.832E-03
372 F= -.24290638E+04 E0= -.24291455E+04 d E =-.247259E-02
curvature: -4.10 expect dE=-0.302E-01 dE for cont linesearch -0.220E-05
trial: gam= 0.95604 g(F)= 0.737E-02 g(S)= 0.000E+00 ort = 0.230E-03 (trialstep = 0.572E+00)
search vector abs. value= 0.979E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906271737E+04 0.11032E-02 -0.23329E+00 1704 0.185E+00 0.355E-01
DAV: 2 -0.242906687585E+04 -0.41585E-02 -0.49529E-02 1959 0.246E-01 0.197E-01
DAV: 3 -0.242906650555E+04 0.37031E-03 -0.12963E-03 2085 0.444E-02 0.125E-01
DAV: 4 -0.242906651472E+04 -0.91734E-05 -0.26214E-03 2184 0.486E-02 0.116E-01
DAV: 5 -0.242906636267E+04 0.15204E-03 -0.22063E-03 2274 0.367E-02 0.543E-02
DAV: 6 -0.242906634807E+04 0.14604E-04 -0.35065E-04 2031 0.158E-02 0.281E-02
DAV: 7 -0.242906634091E+04 0.71604E-05 -0.53962E-05 1716 0.925E-03
373 F= -.24290663E+04 E0= -.24291477E+04 d E =-.252850E-02
trial-energy change: -0.002528 1 .order -0.002571 -0.004340 -0.000802
step: 0.7150(harm= 0.7020) dis= 0.00635 next Energy= -2429.066440 (dE=-0.263E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906617976E+04 0.16831E-03 -0.14565E-01 1716 0.462E-01 0.906E-02
DAV: 2 -0.242906645727E+04 -0.27750E-03 -0.32168E-03 1977 0.627E-02 0.480E-02
DAV: 3 -0.242906643527E+04 0.22000E-04 -0.67732E-05 2022 0.116E-02 0.304E-02
DAV: 4 -0.242906643230E+04 0.29722E-05 -0.10559E-04 2004 0.122E-02 0.216E-02
DAV: 5 -0.242906642487E+04 0.74215E-05 -0.66056E-05 1401 0.815E-03
374 F= -.24290664E+04 E0= -.24291477E+04 d E =-.261246E-02
curvature: -4.48 expect dE=-0.404E-01 dE for cont linesearch -0.108E-05
trial: gam= 1.24184 g(F)= 0.901E-02 g(S)= 0.000E+00 ort =-0.154E-03 (trialstep = 0.369E+00)
search vector abs. value= 0.160E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906623993E+04 0.19237E-03 -0.16077E+00 1704 0.153E+00 0.284E-01
DAV: 2 -0.242906918971E+04 -0.29498E-02 -0.34514E-02 1959 0.205E-01 0.162E-01
DAV: 3 -0.242906899041E+04 0.19931E-03 -0.12479E-03 2112 0.400E-02 0.118E-01
DAV: 4 -0.242906898165E+04 0.87590E-05 -0.21465E-03 2355 0.360E-02 0.116E-01
DAV: 5 -0.242906885579E+04 0.12586E-03 -0.14259E-03 2202 0.329E-02 0.410E-02
DAV: 6 -0.242906884792E+04 0.78702E-05 -0.32764E-04 2013 0.163E-02 0.216E-02
DAV: 7 -0.242906884395E+04 0.39702E-05 -0.33962E-05 1509 0.767E-03
375 F= -.24290688E+04 E0= -.24291503E+04 d E =-.241908E-02
trial-energy change: -0.002419 1 .order -0.002399 -0.003251 -0.001546
step: 0.7028(harm= 0.7028) dis= 0.00795 next Energy= -2429.069525 (dE=-0.310E-02)
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906738365E+04 0.14643E-02 -0.13238E+00 1704 0.139E+00 0.259E-01
DAV: 2 -0.242906984341E+04 -0.24598E-02 -0.28577E-02 1959 0.187E-01 0.145E-01
DAV: 3 -0.242906966792E+04 0.17549E-03 -0.83607E-04 2094 0.348E-02 0.101E-01
DAV: 4 -0.242906968864E+04 -0.20724E-04 -0.16858E-03 2391 0.336E-02 0.107E-01
DAV: 5 -0.242906957283E+04 0.11581E-03 -0.12067E-03 2256 0.294E-02 0.372E-02
DAV: 6 -0.242906956837E+04 0.44618E-05 -0.24825E-04 1995 0.141E-02 0.201E-02
DAV: 7 -0.242906956469E+04 0.36795E-05 -0.28301E-05 1356 0.712E-03