./Stage_1/0.005_+e2 VASP.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-12GB
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 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 C N O H
POSCAR found : 4 types and 197 ions
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 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.395254117430E+04 0.39525E+04 -0.28945E+05 890 0.112E+03
DAV: 2 -0.105203212010E+04 -0.50046E+04 -0.48240E+04 1156 0.299E+02
DAV: 3 -0.152562724913E+04 -0.47360E+03 -0.46868E+03 1028 0.978E+01
DAV: 4 -0.153768711806E+04 -0.12060E+02 -0.12011E+02 1076 0.168E+01
DAV: 5 -0.153808378022E+04 -0.39666E+00 -0.39606E+00 1100 0.284E+00 0.625E+01
DAV: 6 -0.144826355080E+04 0.89820E+02 -0.17425E+02 996 0.197E+01 0.340E+01
DAV: 7 -0.143048820320E+04 0.17775E+02 -0.47960E+01 1060 0.114E+01 0.159E+01
DAV: 8 -0.142863792494E+04 0.18503E+01 -0.10666E+01 1036 0.500E+00 0.580E+00
DAV: 9 -0.142858752620E+04 0.50399E-01 -0.13040E+00 1052 0.236E+00 0.198E+00
DAV: 10 -0.142858510875E+04 0.24174E-02 -0.34243E-01 996 0.114E+00 0.699E-01
DAV: 11 -0.142859183095E+04 -0.67222E-02 -0.80252E-02 1004 0.496E-01 0.398E-01
DAV: 12 -0.142859272954E+04 -0.89859E-03 -0.11058E-02 996 0.241E-01 0.231E-01
DAV: 13 -0.142859184631E+04 0.88323E-03 -0.64449E-03 964 0.211E-01 0.112E-01
DAV: 14 -0.142859021066E+04 0.16357E-02 -0.32753E-03 1084 0.152E-01 0.679E-02
DAV: 15 -0.142858967525E+04 0.53541E-03 -0.13921E-03 1028 0.855E-02 0.419E-02
DAV: 16 -0.142858949156E+04 0.18368E-03 -0.22780E-04 1052 0.392E-02 0.247E-02
DAV: 17 -0.142858941116E+04 0.80399E-04 -0.39769E-05 1012 0.282E-02 0.130E-02
DAV: 18 -0.142858937049E+04 0.40677E-04 -0.26060E-05 964 0.270E-02 0.784E-03
DAV: 19 -0.142858935128E+04 0.19209E-04 -0.42376E-05 1100 0.236E-02 0.627E-03
DAV: 20 -0.142858934243E+04 0.88520E-05 -0.24228E-05 860 0.158E-02
1 F= -.14285893E+04 E0= -.14286057E+04 d E =-.142859E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142837256973E+04 0.21678E+00 -0.24200E+01 900 0.812E+00 0.147E+00
DAV: 2 -0.142843801105E+04 -0.65441E-01 -0.91497E-01 1044 0.135E+00 0.867E-01
DAV: 3 -0.142842664331E+04 0.11368E-01 -0.27902E-02 1028 0.323E-01 0.512E-01
DAV: 4 -0.142842379893E+04 0.28444E-02 -0.15292E-02 1020 0.236E-01 0.173E-01
DAV: 5 -0.142842388025E+04 -0.81316E-04 -0.33249E-03 1044 0.106E-01 0.754E-02
DAV: 6 -0.142842381937E+04 0.60877E-04 -0.32622E-04 1004 0.376E-02 0.397E-02
DAV: 7 -0.142842378001E+04 0.39362E-04 -0.78614E-05 1060 0.211E-02 0.224E-02
DAV: 8 -0.142842375302E+04 0.26988E-04 -0.18201E-05 756 0.163E-02 0.907E-03
DAV: 9 -0.142842373604E+04 0.16977E-04 -0.15172E-05 756 0.165E-02 0.552E-03
DAV: 10 -0.142842372636E+04 0.96808E-05 -0.19042E-05 796 0.170E-02
2 F= -.14284237E+04 E0= -.14284416E+04 d E =0.165616E+00
trial-energy change: 0.165616 1 .order 0.171450 -0.114684 0.457583
step: 0.2106(harm= 0.2004) dis= 0.00386 next Energy= -1428.601471 (dE=-0.121E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142856782714E+04 -0.14409E+00 -0.15050E+01 900 0.641E+00 0.116E+00
DAV: 2 -0.142861081816E+04 -0.42991E-01 -0.60181E-01 1052 0.109E+00 0.700E-01
DAV: 3 -0.142860359830E+04 0.72199E-02 -0.16937E-02 1036 0.252E-01 0.434E-01
DAV: 4 -0.142860155712E+04 0.20412E-02 -0.10808E-02 1028 0.194E-01 0.150E-01
DAV: 5 -0.142860160697E+04 -0.49846E-04 -0.23430E-03 1036 0.899E-02 0.621E-02
DAV: 6 -0.142860156574E+04 0.41229E-04 -0.22920E-04 1012 0.312E-02 0.329E-02
DAV: 7 -0.142860153929E+04 0.26449E-04 -0.56576E-05 1044 0.174E-02 0.191E-02
DAV: 8 -0.142860152086E+04 0.18427E-04 -0.11348E-05 700 0.123E-02 0.782E-03
DAV: 9 -0.142860150901E+04 0.11849E-04 -0.10221E-05 676 0.124E-02 0.466E-03
DAV: 10 -0.142860150135E+04 0.76656E-05 -0.12395E-05 708 0.141E-02
3 F= -.14286015E+04 E0= -.14286183E+04 d E =-.121589E-01
curvature: -0.10 expect dE=-0.419E-02 dE for cont linesearch -0.282E-07
trial: gam= 0.36660 g(F)= 0.419E-01 g(S)= 0.000E+00 ort =-0.180E-03 (trialstep = 0.842E+00)
search vector abs. value= 0.571E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860716460E+04 -0.56556E-02 -0.44136E+00 900 0.364E+00 0.588E-01
DAV: 2 -0.142861667652E+04 -0.95119E-02 -0.12944E-01 1020 0.555E-01 0.390E-01
DAV: 3 -0.142861510208E+04 0.15744E-02 -0.44881E-03 1020 0.148E-01 0.241E-01
DAV: 4 -0.142861495025E+04 0.15183E-03 -0.39428E-03 988 0.112E-01 0.898E-02
DAV: 5 -0.142861492940E+04 0.20853E-04 -0.49711E-04 1108 0.493E-02 0.436E-02
DAV: 6 -0.142861492542E+04 0.39800E-05 -0.12841E-04 1036 0.217E-02 0.233E-02
DAV: 7 -0.142861491949E+04 0.59337E-05 -0.17353E-05 668 0.105E-02
4 F= -.14286149E+04 E0= -.14286313E+04 d E =-.134181E-01
trial-energy change: -0.013418 1 .order -0.013248 -0.035199 0.008702
step: 0.6783(harm= 0.6752) dis= 0.00620 next Energy= -1428.615765 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861546148E+04 -0.53606E-03 -0.16633E-01 900 0.707E-01 0.114E-01
DAV: 2 -0.142861580097E+04 -0.33949E-03 -0.47838E-03 1020 0.106E-01 0.752E-02
DAV: 3 -0.142861574163E+04 0.59340E-04 -0.16344E-04 1020 0.284E-02 0.466E-02
DAV: 4 -0.142861573507E+04 0.65645E-05 -0.14693E-04 996 0.219E-02 0.173E-02
DAV: 5 -0.142861573380E+04 0.12623E-05 -0.18464E-05 660 0.987E-03
5 F= -.14286157E+04 E0= -.14286320E+04 d E =-.142325E-01
curvature: -0.46 expect dE=-0.147E-01 dE for cont linesearch -0.247E-07
trial: gam= 0.75648 g(F)= 0.319E-01 g(S)= 0.000E+00 ort = 0.553E-04 (trialstep = 0.715E+00)
search vector abs. value= 0.647E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860092216E+04 0.14813E-01 -0.41081E+00 890 0.347E+00 0.535E-01
DAV: 2 -0.142860893093E+04 -0.80088E-02 -0.11655E-01 1036 0.514E-01 0.313E-01
DAV: 3 -0.142860780675E+04 0.11242E-02 -0.36333E-03 1044 0.123E-01 0.192E-01
DAV: 4 -0.142860764962E+04 0.15713E-03 -0.25856E-03 1012 0.948E-02 0.702E-02
DAV: 5 -0.142860764686E+04 0.27593E-05 -0.42066E-04 1012 0.413E-02 0.327E-02
DAV: 6 -0.142860764750E+04 -0.63839E-06 -0.79486E-05 1004 0.155E-02
6 F= -.14286076E+04 E0= -.14286239E+04 d E =0.808631E-02
trial-energy change: 0.008086 1 .order 0.008318 -0.022841 0.039476
step: 0.2658(harm= 0.2620) dis= 0.00247 next Energy= -1428.619991 (dE=-0.426E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861737679E+04 -0.97299E-02 -0.16177E+00 900 0.217E+00 0.336E-01
DAV: 2 -0.142862051837E+04 -0.31416E-02 -0.46659E-02 1028 0.324E-01 0.198E-01
DAV: 3 -0.142862006079E+04 0.45758E-03 -0.14435E-03 1036 0.779E-02 0.122E-01
DAV: 4 -0.142861998643E+04 0.74358E-04 -0.10645E-03 1012 0.604E-02 0.455E-02
DAV: 5 -0.142861998563E+04 0.80695E-06 -0.17042E-04 1012 0.264E-02 0.205E-02
DAV: 6 -0.142861998522E+04 0.41028E-06 -0.31154E-05 748 0.970E-03
7 F= -.14286200E+04 E0= -.14286362E+04 d E =-.425141E-02
curvature: -0.27 expect dE=-0.178E-02 dE for cont linesearch -0.160E-07
trial: gam= 0.21534 g(F)= 0.673E-02 g(S)= 0.000E+00 ort =-0.625E-04 (trialstep = 0.625E+00)
search vector abs. value= 0.970E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862110879E+04 -0.11232E-02 -0.43912E-01 900 0.114E+00 0.153E-01
DAV: 2 -0.142862205425E+04 -0.94546E-03 -0.11908E-02 1052 0.167E-01 0.955E-02
DAV: 3 -0.142862198065E+04 0.73600E-04 -0.41973E-04 1060 0.376E-02 0.584E-02
DAV: 4 -0.142862195715E+04 0.23496E-04 -0.14863E-04 1012 0.248E-02 0.200E-02
DAV: 5 -0.142862195647E+04 0.67955E-06 -0.29306E-05 764 0.125E-02
8 F= -.14286220E+04 E0= -.14286381E+04 d E =-.197126E-02
trial-energy change: -0.001971 1 .order -0.001955 -0.004196 0.000285
step: 0.5853(harm= 0.5853) dis= 0.00190 next Energy= -1428.621950 (dE=-0.196E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862196181E+04 -0.46600E-05 -0.17776E-03 900 0.727E-02 0.977E-03
DAV: 2 -0.142862196391E+04 -0.20943E-05 -0.44463E-05 804 0.109E-02
9 F= -.14286220E+04 E0= -.14286381E+04 d E =-.197869E-02
curvature: -0.42 expect dE=-0.296E-02 dE for cont linesearch -0.566E-07
trial: gam= 1.02952 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.360E-04 (trialstep = 0.345E+00)
search vector abs. value= 0.174E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862306091E+04 -0.10991E-02 -0.24718E-01 900 0.846E-01 0.110E-01
DAV: 2 -0.142862356269E+04 -0.50178E-03 -0.61333E-03 1020 0.116E-01 0.705E-02
DAV: 3 -0.142862352867E+04 0.34026E-04 -0.18861E-04 1076 0.262E-02 0.440E-02
DAV: 4 -0.142862351924E+04 0.94256E-05 -0.85361E-05 972 0.180E-02
10 F= -.14286235E+04 E0= -.14286397E+04 d E =-.155533E-02
trial-energy change: -0.001555 1 .order -0.001538 -0.002429 -0.000648
step: 0.4700(harm= 0.4700) dis= 0.00180 next Energy= -1428.623620 (dE=-0.166E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862359587E+04 -0.67205E-04 -0.32674E-02 900 0.307E-01 0.431E-02
DAV: 2 -0.142862366223E+04 -0.66357E-04 -0.81117E-04 1028 0.424E-02 0.272E-02
DAV: 3 -0.142862365772E+04 0.45056E-05 -0.22744E-05 684 0.100E-02
11 F= -.14286237E+04 E0= -.14286398E+04 d E =-.169382E-02
curvature: -0.58 expect dE=-0.366E-02 dE for cont linesearch -0.186E-05
trial: gam= 0.86748 g(F)= 0.631E-02 g(S)= 0.000E+00 ort = 0.236E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.198E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862444509E+04 -0.78286E-03 -0.27200E-01 900 0.886E-01 0.118E-01
DAV: 2 -0.142862500344E+04 -0.55835E-03 -0.67442E-03 1028 0.122E-01 0.697E-02
DAV: 3 -0.142862497631E+04 0.27127E-04 -0.20982E-04 1060 0.263E-02 0.422E-02
DAV: 4 -0.142862497433E+04 0.19803E-05 -0.63576E-05 964 0.163E-02
12 F= -.14286250E+04 E0= -.14286411E+04 d E =-.131661E-02
trial-energy change: -0.001317 1 .order -0.001269 -0.002114 -0.000424
step: 0.3921(harm= 0.4058) dis= 0.00180 next Energy= -1428.625019 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862502070E+04 -0.44384E-04 -0.11867E-02 900 0.185E-01 0.274E-02
DAV: 2 -0.142862504454E+04 -0.23838E-04 -0.29149E-04 1028 0.254E-02 0.151E-02
DAV: 3 -0.142862504338E+04 0.11602E-05 -0.75045E-06 516 0.571E-03
13 F= -.14286250E+04 E0= -.14286412E+04 d E =-.138565E-02
curvature: -0.60 expect dE=-0.186E-02 dE for cont linesearch -0.762E-05
trial: gam= 0.46545 g(F)= 0.311E-02 g(S)= 0.000E+00 ort = 0.502E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.786E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862561693E+04 -0.57240E-03 -0.11563E-01 900 0.574E-01 0.761E-02
DAV: 2 -0.142862583842E+04 -0.22149E-03 -0.28087E-03 1052 0.795E-02 0.456E-02
DAV: 3 -0.142862582304E+04 0.15384E-04 -0.81924E-05 1052 0.172E-02 0.272E-02
DAV: 4 -0.142862582087E+04 0.21678E-05 -0.33480E-05 868 0.118E-02
14 F= -.14286258E+04 E0= -.14286421E+04 d E =-.777498E-03
trial-energy change: -0.000777 1 .order -0.000759 -0.001128 -0.000389
step: 0.5155(harm= 0.5155) dis= 0.00156 next Energy= -1428.625904 (dE=-0.861E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862588929E+04 -0.66251E-04 -0.32077E-02 900 0.302E-01 0.414E-02
DAV: 2 -0.142862595107E+04 -0.61779E-04 -0.78206E-04 1052 0.420E-02 0.244E-02
DAV: 3 -0.142862594654E+04 0.45339E-05 -0.20202E-05 676 0.930E-03
15 F= -.14286259E+04 E0= -.14286422E+04 d E =-.903162E-03
curvature: -0.61 expect dE=-0.161E-02 dE for cont linesearch -0.274E-05
trial: gam= 0.88495 g(F)= 0.266E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.914E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862638416E+04 -0.43309E-03 -0.11574E-01 900 0.573E-01 0.743E-02
DAV: 2 -0.142862659444E+04 -0.21028E-03 -0.26049E-03 1028 0.755E-02 0.468E-02
DAV: 3 -0.142862658069E+04 0.13754E-04 -0.76125E-05 1052 0.162E-02 0.277E-02
DAV: 4 -0.142862657808E+04 0.26026E-05 -0.25345E-05 676 0.110E-02
16 F= -.14286266E+04 E0= -.14286429E+04 d E =-.631547E-03
trial-energy change: -0.000632 1 .order -0.000619 -0.000906 -0.000332
step: 0.5066(harm= 0.5066) dis= 0.00136 next Energy= -1428.626662 (dE=-0.715E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862661891E+04 -0.38219E-04 -0.38883E-02 890 0.332E-01 0.435E-02
DAV: 2 -0.142862669128E+04 -0.72376E-04 -0.88646E-04 1028 0.441E-02 0.268E-02
DAV: 3 -0.142862668661E+04 0.46743E-05 -0.22635E-05 711 0.945E-03
17 F= -.14286267E+04 E0= -.14286431E+04 d E =-.740069E-03
curvature: -0.82 expect dE=-0.257E-02 dE for cont linesearch -0.662E-06
trial: gam= 1.18384 g(F)= 0.313E-02 g(S)= 0.000E+00 ort = 0.859E-04 (trialstep = 0.203E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862710059E+04 -0.40931E-03 -0.80130E-02 890 0.476E-01 0.608E-02
DAV: 2 -0.142862724199E+04 -0.14140E-03 -0.17362E-03 1028 0.619E-02 0.379E-02
DAV: 3 -0.142862723475E+04 0.72359E-05 -0.44426E-05 919 0.126E-02
18 F= -.14286272E+04 E0= -.14286436E+04 d E =-.548144E-03
trial-energy change: -0.000548 1 .order -0.000542 -0.000656 -0.000428
step: 0.5833(harm= 0.5833) dis= 0.00226 next Energy= -1428.627630 (dE=-0.943E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862717629E+04 0.65694E-04 -0.28226E-01 890 0.893E-01 0.114E-01
DAV: 2 -0.142862767139E+04 -0.49509E-03 -0.60992E-03 1028 0.116E-01 0.709E-02
DAV: 3 -0.142862764636E+04 0.25029E-04 -0.16177E-04 1052 0.237E-02 0.419E-02
DAV: 4 -0.142862764359E+04 0.27629E-05 -0.67619E-05 972 0.173E-02
19 F= -.14286276E+04 E0= -.14286440E+04 d E =-.956988E-03
curvature: -1.46 expect dE=-0.562E-02 dE for cont linesearch -0.511E-05
trial: gam= 1.21778 g(F)= 0.386E-02 g(S)= 0.000E+00 ort =-0.238E-03 (trialstep = 0.165E+00)
search vector abs. value= 0.272E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862804207E+04 -0.39571E-03 -0.86253E-02 890 0.492E-01 0.625E-02
DAV: 2 -0.142862818998E+04 -0.14791E-03 -0.18124E-03 1020 0.633E-02 0.389E-02
DAV: 3 -0.142862818257E+04 0.74064E-05 -0.46887E-05 980 0.130E-02
20 F= -.14286282E+04 E0= -.14286446E+04 d E =-.538977E-03
trial-energy change: -0.000539 1 .order -0.000510 -0.000590 -0.000430
step: 0.6099(harm= 0.6099) dis= 0.00257 next Energy= -1428.628731 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862766750E+04 0.52248E-03 -0.61797E-01 890 0.132E+00 0.165E-01
DAV: 2 -0.142862869181E+04 -0.10243E-02 -0.12718E-02 1020 0.168E-01 0.105E-01
DAV: 3 -0.142862863614E+04 0.55672E-04 -0.34193E-04 1076 0.341E-02 0.610E-02
DAV: 4 -0.142862863214E+04 0.39959E-05 -0.12771E-04 1012 0.236E-02 0.160E-02
DAV: 5 -0.142862863331E+04 -0.11712E-05 -0.24788E-05 692 0.101E-02
21 F= -.14286286E+04 E0= -.14286450E+04 d E =-.989716E-03
curvature: -2.33 expect dE=-0.117E-01 dE for cont linesearch -0.428E-04
trial: gam= 1.41462 g(F)= 0.502E-02 g(S)= 0.000E+00 ort =-0.707E-03 (trialstep = 0.120E+00)
search vector abs. value= 0.575E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862891670E+04 -0.28456E-03 -0.93141E-02 890 0.511E-01 0.642E-02
DAV: 2 -0.142862907714E+04 -0.16045E-03 -0.19501E-03 1004 0.655E-02 0.405E-02
DAV: 3 -0.142862906856E+04 0.85809E-05 -0.46468E-05 948 0.135E-02
22 F= -.14286291E+04 E0= -.14286455E+04 d E =-.435253E-03
trial-energy change: -0.000435 1 .order -0.000422 -0.000484 -0.000361
step: 0.4757(harm= 0.4757) dis= 0.00321 next Energy= -1428.629588 (dE=-0.955E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862838823E+04 0.68892E-03 -0.80606E-01 890 0.150E+00 0.190E-01
DAV: 2 -0.142862969780E+04 -0.13096E-02 -0.16455E-02 1004 0.191E-01 0.121E-01
DAV: 3 -0.142862962093E+04 0.76877E-04 -0.42626E-04 1052 0.398E-02 0.702E-02
DAV: 4 -0.142862961951E+04 0.14173E-05 -0.18217E-04 1012 0.268E-02 0.183E-02
DAV: 5 -0.142862962051E+04 -0.10060E-05 -0.32227E-05 788 0.118E-02
23 F= -.14286296E+04 E0= -.14286461E+04 d E =-.987204E-03
curvature: -3.41 expect dE=-0.120E-01 dE for cont linesearch -0.433E-06
trial: gam= 0.34899 g(F)= 0.353E-02 g(S)= 0.000E+00 ort =-0.855E-04 (trialstep = 0.191E+00)
search vector abs. value= 0.105E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863010451E+04 -0.48500E-03 -0.40866E-02 890 0.343E-01 0.448E-02
DAV: 2 -0.142863017909E+04 -0.74583E-04 -0.93927E-04 1028 0.466E-02 0.300E-02
DAV: 3 -0.142863017318E+04 0.59159E-05 -0.27056E-05 804 0.109E-02
24 F= -.14286302E+04 E0= -.14286467E+04 d E =-.552663E-03
trial-energy change: -0.000553 1 .order -0.000551 -0.000670 -0.000432
step: 0.5384(harm= 0.5384) dis= 0.00163 next Energy= -1428.630562 (dE=-0.942E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863032868E+04 -0.14959E-03 -0.13291E-01 890 0.618E-01 0.827E-02
DAV: 2 -0.142863055015E+04 -0.22146E-03 -0.29442E-03 1028 0.828E-02 0.557E-02
DAV: 3 -0.142863053011E+04 0.20035E-04 -0.98590E-05 1068 0.196E-02 0.329E-02
DAV: 4 -0.142863052686E+04 0.32544E-05 -0.42061E-05 948 0.138E-02
25 F= -.14286305E+04 E0= -.14286470E+04 d E =-.906342E-03
curvature: -0.81 expect dE=-0.350E-02 dE for cont linesearch -0.667E-05
trial: gam= 1.32787 g(F)= 0.434E-02 g(S)= 0.000E+00 ort =-0.294E-03 (trialstep = 0.124E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863090450E+04 -0.37439E-03 -0.35963E-02 890 0.320E-01 0.424E-02
DAV: 2 -0.142863096864E+04 -0.64137E-04 -0.80595E-04 1036 0.428E-02 0.277E-02
DAV: 3 -0.142863096358E+04 0.50627E-05 -0.21231E-05 716 0.995E-03
26 F= -.14286310E+04 E0= -.14286475E+04 d E =-.436721E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000437 1 .order -0.000431 -0.000490 -0.000372
step: 0.4961(harm= 0.5127) dis= 0.00252 next Energy= -1428.631540 (dE=-0.101E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863091600E+04 0.52644E-04 -0.32130E-01 890 0.958E-01 0.125E-01
DAV: 2 -0.142863145864E+04 -0.54264E-03 -0.69850E-03 1044 0.126E-01 0.824E-02
DAV: 3 -0.142863141365E+04 0.44986E-04 -0.21168E-04 1060 0.285E-02 0.482E-02
DAV: 4 -0.142863141200E+04 0.16484E-05 -0.96590E-05 1012 0.195E-02
27 F= -.14286314E+04 E0= -.14286480E+04 d E =-.885145E-03
curvature: -1.43 expect dE=-0.673E-02 dE for cont linesearch -0.505E-04
ZBRENT: interpolating
opt : 0.4114 next Energy= -1428.631449 (dE=-0.923E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863140301E+04 0.10645E-04 -0.16545E-02 890 0.218E-01 0.262E-02
DAV: 2 -0.142863142841E+04 -0.25408E-04 -0.36273E-04 1020 0.287E-02 0.183E-02
DAV: 3 -0.142863142501E+04 0.34039E-05 -0.11085E-05 564 0.670E-03
28 F= -.14286314E+04 E0= -.14286480E+04 d E =-.898153E-03
curvature: -1.06 expect dE=-0.355E-02 dE for cont linesearch -0.219E-05
trial: gam= 0.61200 g(F)= 0.336E-02 g(S)= 0.000E+00 ort = 0.214E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863186846E+04 -0.44005E-03 -0.42054E-02 890 0.345E-01 0.437E-02
DAV: 2 -0.142863194365E+04 -0.75192E-04 -0.95508E-04 1020 0.465E-02 0.293E-02
DAV: 3 -0.142863193631E+04 0.73378E-05 -0.26891E-05 836 0.105E-02
29 F= -.14286319E+04 E0= -.14286485E+04 d E =-.511304E-03
trial-energy change: -0.000511 1 .order -0.000513 -0.000633 -0.000392
step: 0.4764(harm= 0.4764) dis= 0.00197 next Energy= -1428.632256 (dE=-0.831E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863208090E+04 -0.13725E-03 -0.10951E-01 890 0.556E-01 0.748E-02
DAV: 2 -0.142863225999E+04 -0.17909E-03 -0.23620E-03 1028 0.732E-02 0.496E-02
DAV: 3 -0.142863224229E+04 0.17705E-04 -0.77200E-05 1060 0.173E-02 0.284E-02
DAV: 4 -0.142863224099E+04 0.12929E-05 -0.31979E-05 876 0.113E-02
30 F= -.14286322E+04 E0= -.14286489E+04 d E =-.815984E-03
curvature: -0.81 expect dE=-0.235E-02 dE for cont linesearch -0.268E-05
trial: gam= 0.99895 g(F)= 0.289E-02 g(S)= 0.000E+00 ort =-0.198E-03 (trialstep = 0.199E+00)
search vector abs. value= 0.143E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863260782E+04 -0.36554E-03 -0.59614E-02 890 0.411E-01 0.533E-02
DAV: 2 -0.142863271555E+04 -0.10773E-03 -0.13183E-03 1028 0.543E-02 0.348E-02
DAV: 3 -0.142863270798E+04 0.75713E-05 -0.33583E-05 852 0.122E-02
31 F= -.14286327E+04 E0= -.14286493E+04 d E =-.466989E-03
trial-energy change: -0.000467 1 .order -0.000454 -0.000537 -0.000371
step: 0.6468(harm= 0.6468) dis= 0.00292 next Energy= -1428.633113 (dE=-0.872E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863257917E+04 0.13638E-03 -0.29927E-01 890 0.920E-01 0.120E-01
DAV: 2 -0.142863308997E+04 -0.51080E-03 -0.64477E-03 1028 0.120E-01 0.787E-02
DAV: 3 -0.142863305210E+04 0.37870E-04 -0.18161E-04 1076 0.270E-02 0.464E-02
DAV: 4 -0.142863305168E+04 0.42112E-06 -0.89574E-05 1028 0.191E-02
32 F= -.14286331E+04 E0= -.14286496E+04 d E =-.810686E-03
curvature: -1.72 expect dE=-0.600E-02 dE for cont linesearch -0.418E-04
ZBRENT: interpolating
opt : 0.5392 next Energy= -1428.633083 (dE=-0.842E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863303483E+04 0.17272E-04 -0.17170E-02 890 0.221E-01 0.265E-02
DAV: 2 -0.142863306212E+04 -0.27290E-04 -0.37187E-04 1028 0.289E-02 0.184E-02
DAV: 3 -0.142863305894E+04 0.31748E-05 -0.94942E-06 548 0.632E-03
33 F= -.14286331E+04 E0= -.14286496E+04 d E =-.817951E-03
curvature: -1.31 expect dE=-0.330E-02 dE for cont linesearch -0.289E-05
trial: gam= 0.70763 g(F)= 0.252E-02 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.996E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863340981E+04 -0.34769E-03 -0.79694E-02 890 0.475E-01 0.620E-02
DAV: 2 -0.142863356102E+04 -0.15121E-03 -0.19075E-03 1020 0.655E-02 0.400E-02
DAV: 3 -0.142863354836E+04 0.12662E-04 -0.54428E-05 1036 0.142E-02 0.236E-02
DAV: 4 -0.142863354625E+04 0.21038E-05 -0.22014E-05 636 0.100E-02
34 F= -.14286335E+04 E0= -.14286500E+04 d E =-.487307E-03
trial-energy change: -0.000487 1 .order -0.000479 -0.000707 -0.000251
step: 0.4140(harm= 0.4140) dis= 0.00140 next Energy= -1428.633607 (dE=-0.548E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863358945E+04 -0.41094E-04 -0.24089E-02 890 0.261E-01 0.364E-02
DAV: 2 -0.142863363421E+04 -0.44759E-04 -0.56989E-04 1036 0.359E-02 0.226E-02
DAV: 3 -0.142863363052E+04 0.36872E-05 -0.14588E-05 636 0.813E-03
35 F= -.14286336E+04 E0= -.14286500E+04 d E =-.571576E-03
curvature: -0.78 expect dE=-0.129E-02 dE for cont linesearch -0.181E-05
trial: gam= 0.67974 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.152E-03 (trialstep = 0.296E+00)
search vector abs. value= 0.646E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863393321E+04 -0.29900E-03 -0.62185E-02 890 0.421E-01 0.551E-02
DAV: 2 -0.142863404196E+04 -0.10875E-03 -0.13820E-03 1044 0.557E-02 0.363E-02
DAV: 3 -0.142863403384E+04 0.81256E-05 -0.38245E-05 876 0.123E-02
36 F= -.14286340E+04 E0= -.14286505E+04 d E =-.403318E-03
trial-energy change: -0.000403 1 .order -0.000404 -0.000520 -0.000288
step: 0.6637(harm= 0.6637) dis= 0.00185 next Energy= -1428.634213 (dE=-0.583E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863405735E+04 -0.15385E-04 -0.95059E-02 890 0.520E-01 0.694E-02
DAV: 2 -0.142863421761E+04 -0.16026E-03 -0.20732E-03 1044 0.684E-02 0.456E-02
DAV: 3 -0.142863420572E+04 0.11892E-04 -0.62331E-05 1052 0.154E-02 0.270E-02
DAV: 4 -0.142863420518E+04 0.54215E-06 -0.29135E-05 756 0.112E-02
37 F= -.14286342E+04 E0= -.14286507E+04 d E =-.574659E-03
curvature: -1.22 expect dE=-0.308E-02 dE for cont linesearch -0.219E-05
trial: gam= 1.61940 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.125E+00)
search vector abs. value= 0.191E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863442248E+04 -0.21676E-03 -0.33060E-02 890 0.305E-01 0.391E-02
DAV: 2 -0.142863448077E+04 -0.58284E-04 -0.72144E-04 1028 0.396E-02 0.251E-02
DAV: 3 -0.142863447665E+04 0.41135E-05 -0.15056E-05 644 0.846E-03
38 F= -.14286345E+04 E0= -.14286510E+04 d E =-.271475E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000271 1 .order -0.000265 -0.000294 -0.000236
step: 0.5000(harm= 0.6397) dis= 0.00237 next Energy= -1428.634957 (dE=-0.752E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863434994E+04 0.13083E-03 -0.29505E-01 890 0.911E-01 0.115E-01
DAV: 2 -0.142863485137E+04 -0.50143E-03 -0.62762E-03 1028 0.117E-01 0.751E-02
DAV: 3 -0.142863481862E+04 0.32744E-04 -0.15980E-04 1052 0.244E-02 0.439E-02
DAV: 4 -0.142863481821E+04 0.41509E-06 -0.76667E-05 1012 0.184E-02
39 F= -.14286348E+04 E0= -.14286514E+04 d E =-.613030E-03
curvature: -2.41 expect dE=-0.623E-02 dE for cont linesearch -0.141E-04
trial: gam= 0.93161 g(F)= 0.259E-02 g(S)= 0.000E+00 ort =-0.335E-03 (trialstep = 0.200E+00)
search vector abs. value= 0.186E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863510437E+04 -0.28574E-03 -0.80615E-02 890 0.476E-01 0.617E-02
DAV: 2 -0.142863524696E+04 -0.14259E-03 -0.17660E-03 1004 0.620E-02 0.397E-02
DAV: 3 -0.142863523863E+04 0.83327E-05 -0.42731E-05 956 0.133E-02
40 F= -.14286352E+04 E0= -.14286518E+04 d E =-.420417E-03
trial-energy change: -0.000420 1 .order -0.000393 -0.000455 -0.000331
step: 0.7354(harm= 0.7354) dis= 0.00372 next Energy= -1428.635655 (dE=-0.837E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863458674E+04 0.66021E-03 -0.57171E-01 890 0.127E+00 0.161E-01
DAV: 2 -0.142863555402E+04 -0.96727E-03 -0.12166E-02 1004 0.163E-01 0.105E-01
DAV: 3 -0.142863549361E+04 0.60408E-04 -0.31016E-04 1060 0.344E-02 0.616E-02
DAV: 4 -0.142863549266E+04 0.94255E-06 -0.15269E-04 1020 0.264E-02 0.160E-02
DAV: 5 -0.142863549268E+04 -0.10470E-07 -0.33735E-05 836 0.122E-02
41 F= -.14286355E+04 E0= -.14286519E+04 d E =-.674465E-03
curvature: -3.00 expect dE=-0.118E-01 dE for cont linesearch -0.920E-04
ZBRENT: interpolating
opt : 0.5679 next Energy= -1428.635556 (dE=-0.738E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863546427E+04 0.28394E-04 -0.56132E-02 890 0.398E-01 0.489E-02
DAV: 2 -0.142863555792E+04 -0.93644E-04 -0.11966E-03 1004 0.511E-02 0.329E-02
DAV: 3 -0.142863555075E+04 0.71629E-05 -0.29567E-05 836 0.107E-02
42 F= -.14286356E+04 E0= -.14286520E+04 d E =-.732543E-03
curvature: -2.06 expect dE=-0.472E-02 dE for cont linesearch -0.831E-07
trial: gam= 0.86755 g(F)= 0.229E-02 g(S)= 0.000E+00 ort = 0.274E-04 (trialstep = 0.274E+00)
search vector abs. value= 0.163E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863577505E+04 -0.21713E-03 -0.13629E-01 890 0.621E-01 0.755E-02
DAV: 2 -0.142863602931E+04 -0.25426E-03 -0.30939E-03 1004 0.819E-02 0.502E-02
DAV: 3 -0.142863601233E+04 0.16973E-04 -0.75867E-05 1060 0.167E-02 0.303E-02
DAV: 4 -0.142863600979E+04 0.25441E-05 -0.34304E-05 860 0.122E-02
43 F= -.14286360E+04 E0= -.14286524E+04 d E =-.459037E-03
trial-energy change: -0.000459 1 .order -0.000439 -0.000634 -0.000244
step: 0.4447(harm= 0.4447) dis= 0.00206 next Energy= -1428.636066 (dE=-0.515E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863603726E+04 -0.24924E-04 -0.53167E-02 890 0.387E-01 0.503E-02
DAV: 2 -0.142863613322E+04 -0.95958E-04 -0.11795E-03 1012 0.507E-02 0.322E-02
DAV: 3 -0.142863612728E+04 0.59344E-05 -0.28826E-05 844 0.108E-02
44 F= -.14286361E+04 E0= -.14286525E+04 d E =-.576529E-03
curvature: -1.56 expect dE=-0.254E-02 dE for cont linesearch -0.101E-04
trial: gam= 0.57218 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.324E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.733E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863639632E+04 -0.26311E-03 -0.79656E-02 890 0.474E-01 0.628E-02
DAV: 2 -0.142863653412E+04 -0.13780E-03 -0.17758E-03 1020 0.629E-02 0.405E-02
DAV: 3 -0.142863652420E+04 0.99220E-05 -0.54559E-05 1012 0.140E-02
45 F= -.14286365E+04 E0= -.14286529E+04 d E =-.396917E-03
trial-energy change: -0.000397 1 .order -0.000394 -0.000556 -0.000231
step: 0.5259(harm= 0.5259) dis= 0.00136 next Energy= -1428.636603 (dE=-0.475E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863654714E+04 -0.13022E-04 -0.39713E-02 890 0.335E-01 0.471E-02
DAV: 2 -0.142863661005E+04 -0.62906E-04 -0.85016E-04 1036 0.437E-02 0.302E-02
DAV: 3 -0.142863660513E+04 0.49190E-05 -0.28080E-05 780 0.103E-02
46 F= -.14286366E+04 E0= -.14286530E+04 d E =-.477848E-03
curvature: -1.07 expect dE=-0.218E-02 dE for cont linesearch -0.112E-07
trial: gam= 1.44776 g(F)= 0.204E-02 g(S)= 0.000E+00 ort = 0.879E-05 (trialstep = 0.148E+00)
search vector abs. value= 0.174E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863680864E+04 -0.19859E-03 -0.42654E-02 890 0.345E-01 0.457E-02
DAV: 2 -0.142863687913E+04 -0.70492E-04 -0.89013E-04 1004 0.442E-02 0.289E-02
DAV: 3 -0.142863687533E+04 0.37933E-05 -0.22564E-05 740 0.956E-03
47 F= -.14286369E+04 E0= -.14286533E+04 d E =-.270206E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000270 1 .order -0.000269 -0.000304 -0.000233
step: 0.5911(harm= 0.6355) dis= 0.00246 next Energy= -1428.637258 (dE=-0.653E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863661898E+04 0.26015E-03 -0.38578E-01 890 0.104E+00 0.133E-01
DAV: 2 -0.142863727369E+04 -0.65471E-03 -0.81982E-03 1004 0.134E-01 0.847E-02
DAV: 3 -0.142863723681E+04 0.36875E-04 -0.21389E-04 1052 0.282E-02 0.500E-02
DAV: 4 -0.142863723838E+04 -0.15660E-05 -0.98031E-05 1004 0.203E-02
48 F= -.14286372E+04 E0= -.14286536E+04 d E =-.633248E-03
curvature: -2.67 expect dE=-0.724E-02 dE for cont linesearch -0.127E-04
trial: gam= 1.11242 g(F)= 0.271E-02 g(S)= 0.000E+00 ort =-0.288E-03 (trialstep = 0.174E+00)
search vector abs. value= 0.236E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863749950E+04 -0.26269E-03 -0.80239E-02 890 0.474E-01 0.624E-02
DAV: 2 -0.142863764092E+04 -0.14142E-03 -0.17589E-03 1020 0.623E-02 0.394E-02
DAV: 3 -0.142863763340E+04 0.75252E-05 -0.45908E-05 964 0.138E-02
49 F= -.14286376E+04 E0= -.14286540E+04 d E =-.395021E-03
trial-energy change: -0.000395 1 .order -0.000362 -0.000416 -0.000308
step: 0.6719(harm= 0.6719) dis= 0.00330 next Energy= -1428.638041 (dE=-0.803E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863680147E+04 0.83945E-03 -0.64685E-01 890 0.135E+00 0.173E-01
DAV: 2 -0.142863789643E+04 -0.10950E-02 -0.13839E-02 1004 0.174E-01 0.111E-01
DAV: 3 -0.142863783088E+04 0.65547E-04 -0.37278E-04 1084 0.371E-02 0.646E-02
DAV: 4 -0.142863783182E+04 -0.94212E-06 -0.15819E-04 1012 0.257E-02 0.175E-02
DAV: 5 -0.142863783284E+04 -0.10127E-05 -0.30571E-05 820 0.120E-02
50 F= -.14286378E+04 E0= -.14286542E+04 d E =-.594459E-03
curvature: -3.32 expect dE=-0.160E-01 dE for cont linesearch -0.158E-03
ZBRENT: interpolating
opt : 0.4855 next Energy= -1428.637932 (dE=-0.693E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863778088E+04 0.50942E-04 -0.90917E-02 890 0.505E-01 0.628E-02
DAV: 2 -0.142863793142E+04 -0.15054E-03 -0.19578E-03 1020 0.657E-02 0.414E-02
DAV: 3 -0.142863791992E+04 0.11503E-04 -0.52072E-05 1036 0.139E-02 0.243E-02
DAV: 4 -0.142863791893E+04 0.99021E-06 -0.22113E-05 676 0.973E-03
51 F= -.14286379E+04 E0= -.14286543E+04 d E =-.680551E-03
curvature: -2.08 expect dE=-0.486E-02 dE for cont linesearch -0.280E-05
trial: gam= 0.85795 g(F)= 0.234E-02 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.237E+00)
search vector abs. value= 0.200E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863816204E+04 -0.24212E-03 -0.12863E-01 890 0.601E-01 0.738E-02
DAV: 2 -0.142863839049E+04 -0.22846E-03 -0.28088E-03 996 0.783E-02 0.481E-02
DAV: 3 -0.142863837531E+04 0.15181E-04 -0.66634E-05 1060 0.156E-02 0.281E-02
DAV: 4 -0.142863837475E+04 0.56056E-06 -0.29982E-05 796 0.115E-02
52 F= -.14286384E+04 E0= -.14286547E+04 d E =-.455823E-03
trial-energy change: -0.000456 1 .order -0.000446 -0.000589 -0.000304
step: 0.4889(harm= 0.4889) dis= 0.00219 next Energy= -1428.638527 (dE=-0.608E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863837743E+04 -0.21168E-05 -0.14693E-01 890 0.642E-01 0.822E-02
DAV: 2 -0.142863863958E+04 -0.26216E-03 -0.32135E-03 1004 0.840E-02 0.521E-02
DAV: 3 -0.142863862424E+04 0.15340E-04 -0.76694E-05 1060 0.173E-02 0.307E-02
DAV: 4 -0.142863862535E+04 -0.11097E-05 -0.37427E-05 868 0.128E-02
53 F= -.14286386E+04 E0= -.14286550E+04 d E =-.706426E-03
curvature: -1.97 expect dE=-0.355E-02 dE for cont linesearch -0.930E-05
trial: gam= 0.55988 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.308E-03 (trialstep = 0.287E+00)
search vector abs. value= 0.843E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863892185E+04 -0.29760E-03 -0.77599E-02 890 0.470E-01 0.614E-02
DAV: 2 -0.142863906598E+04 -0.14413E-03 -0.18003E-03 1020 0.638E-02 0.408E-02
DAV: 3 -0.142863905587E+04 0.10109E-04 -0.50644E-05 988 0.140E-02 0.249E-02
DAV: 4 -0.142863905461E+04 0.12602E-05 -0.25433E-05 724 0.104E-02
54 F= -.14286391E+04 E0= -.14286554E+04 d E =-.429259E-03
trial-energy change: -0.000429 1 .order -0.000403 -0.000567 -0.000239
step: 0.4963(harm= 0.4963) dis= 0.00130 next Energy= -1428.639116 (dE=-0.490E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863908172E+04 -0.25845E-04 -0.41178E-02 890 0.342E-01 0.450E-02
DAV: 2 -0.142863915881E+04 -0.77095E-04 -0.95840E-04 1020 0.467E-02 0.298E-02
DAV: 3 -0.142863915333E+04 0.54794E-05 -0.25408E-05 796 0.103E-02
55 F= -.14286392E+04 E0= -.14286555E+04 d E =-.527980E-03
curvature: -1.06 expect dE=-0.218E-02 dE for cont linesearch -0.646E-06
trial: gam= 1.33720 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.718E-04 (trialstep = 0.160E+00)
search vector abs. value= 0.173E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863937199E+04 -0.21318E-03 -0.49296E-02 890 0.372E-01 0.497E-02
DAV: 2 -0.142863945147E+04 -0.79477E-04 -0.10315E-03 1004 0.482E-02 0.313E-02
DAV: 3 -0.142863944666E+04 0.48016E-05 -0.29618E-05 836 0.105E-02
56 F= -.14286394E+04 E0= -.14286557E+04 d E =-.293330E-03
trial-energy change: -0.000293 1 .order -0.000293 -0.000345 -0.000241
step: 0.5285(harm= 0.5285) dis= 0.00218 next Energy= -1428.639723 (dE=-0.570E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863930922E+04 0.14224E-03 -0.26243E-01 890 0.859E-01 0.111E-01
DAV: 2 -0.142863974446E+04 -0.43524E-03 -0.55495E-03 1004 0.112E-01 0.705E-02
DAV: 3 -0.142863971737E+04 0.27097E-04 -0.15950E-04 1052 0.238E-02 0.409E-02
DAV: 4 -0.142863971795E+04 -0.57896E-06 -0.68675E-05 1012 0.168E-02
57 F= -.14286397E+04 E0= -.14286560E+04 d E =-.564613E-03
curvature: -2.12 expect dE=-0.484E-02 dE for cont linesearch -0.135E-04
trial: gam= 0.98132 g(F)= 0.228E-02 g(S)= 0.000E+00 ort =-0.332E-03 (trialstep = 0.221E+00)
search vector abs. value= 0.183E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863993325E+04 -0.21588E-03 -0.10047E-01 890 0.531E-01 0.683E-02
DAV: 2 -0.142864010854E+04 -0.17529E-03 -0.21786E-03 1012 0.695E-02 0.433E-02
DAV: 3 -0.142864009765E+04 0.10885E-04 -0.53423E-05 996 0.149E-02 0.255E-02
DAV: 4 -0.142864009767E+04 -0.16495E-07 -0.26107E-05 700 0.106E-02
58 F= -.14286401E+04 E0= -.14286563E+04 d E =-.379723E-03
trial-energy change: -0.000380 1 .order -0.000333 -0.000431 -0.000235
step: 0.3097(harm= 0.4858) dis= 0.00122 next Energy= -1428.640148 (dE=-0.430E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864015936E+04 -0.61705E-04 -0.16124E-02 890 0.212E-01 0.282E-02
DAV: 2 -0.142864018771E+04 -0.28353E-04 -0.35179E-04 1020 0.281E-02 0.175E-02
DAV: 3 -0.142864018602E+04 0.16909E-05 -0.76849E-06 524 0.618E-03
59 F= -.14286402E+04 E0= -.14286564E+04 d E =-.468074E-03
curvature: -1.27 expect dE=-0.164E-02 dE for cont linesearch -0.446E-04
ZBRENT: increasing intervall
opt : 0.4869 next Energy= -1428.640282 (dE=-0.564E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864015277E+04 0.34940E-04 -0.63676E-02 890 0.423E-01 0.543E-02
DAV: 2 -0.142864025905E+04 -0.10628E-03 -0.13428E-03 1028 0.545E-02 0.347E-02
DAV: 3 -0.142864025218E+04 0.68658E-05 -0.32839E-05 868 0.114E-02
60 F= -.14286403E+04 E0= -.14286565E+04 d E =-.534236E-03
curvature: -2.73 expect dE=-0.608E-02 dE for cont linesearch -0.262E-06
trial: gam= 0.89623 g(F)= 0.223E-02 g(S)= 0.000E+00 ort =-0.419E-04 (trialstep = 0.274E+00)
search vector abs. value= 0.169E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864047916E+04 -0.22011E-03 -0.13966E-01 890 0.626E-01 0.807E-02
DAV: 2 -0.142864070954E+04 -0.23038E-03 -0.29292E-03 1020 0.808E-02 0.528E-02
DAV: 3 -0.142864069299E+04 0.16549E-04 -0.83118E-05 1052 0.181E-02 0.307E-02
DAV: 4 -0.142864069273E+04 0.26345E-06 -0.38900E-05 868 0.126E-02
61 F= -.14286407E+04 E0= -.14286570E+04 d E =-.440546E-03
trial-energy change: -0.000441 1 .order -0.000412 -0.000601 -0.000224
step: 0.4370(harm= 0.4370) dis= 0.00166 next Energy= -1428.640731 (dE=-0.479E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864071911E+04 -0.26115E-04 -0.49768E-02 890 0.374E-01 0.483E-02
DAV: 2 -0.142864080633E+04 -0.87220E-04 -0.10793E-03 1020 0.489E-02 0.314E-02
DAV: 3 -0.142864080002E+04 0.63074E-05 -0.25989E-05 756 0.110E-02
62 F= -.14286408E+04 E0= -.14286571E+04 d E =-.547838E-03
curvature: -1.68 expect dE=-0.294E-02 dE for cont linesearch -0.105E-04
trial: gam= 0.62712 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.324E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.879E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864108360E+04 -0.27727E-03 -0.90974E-02 890 0.508E-01 0.663E-02
DAV: 2 -0.142864124120E+04 -0.15760E-03 -0.20076E-03 1012 0.671E-02 0.434E-02
DAV: 3 -0.142864122954E+04 0.11659E-04 -0.60542E-05 1044 0.148E-02 0.253E-02
DAV: 4 -0.142864122843E+04 0.11036E-05 -0.24123E-05 684 0.107E-02
63 F= -.14286412E+04 E0= -.14286575E+04 d E =-.428413E-03
trial-energy change: -0.000428 1 .order -0.000413 -0.000599 -0.000226
step: 0.4929(harm= 0.4929) dis= 0.00132 next Energy= -1428.641281 (dE=-0.481E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864126048E+04 -0.30940E-04 -0.33807E-02 890 0.309E-01 0.402E-02
DAV: 2 -0.142864132209E+04 -0.61608E-04 -0.76448E-04 1020 0.414E-02 0.260E-02
DAV: 3 -0.142864131754E+04 0.45487E-05 -0.18869E-05 684 0.904E-03
64 F= -.14286413E+04 E0= -.14286576E+04 d E =-.517516E-03
curvature: -1.11 expect dE=-0.193E-02 dE for cont linesearch -0.308E-05
trial: gam= 1.09884 g(F)= 0.174E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.238E+00)
search vector abs. value= 0.127E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864157177E+04 -0.24969E-03 -0.75205E-02 890 0.460E-01 0.608E-02
DAV: 2 -0.142864169311E+04 -0.12134E-03 -0.15810E-03 1020 0.600E-02 0.391E-02
DAV: 3 -0.142864168502E+04 0.80957E-05 -0.45070E-05 956 0.136E-02
65 F= -.14286417E+04 E0= -.14286580E+04 d E =-.367480E-03
trial-energy change: -0.000367 1 .order -0.000369 -0.000455 -0.000282
step: 0.6277(harm= 0.6277) dis= 0.00182 next Energy= -1428.641917 (dE=-0.599E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864160685E+04 0.86267E-04 -0.20115E-01 890 0.752E-01 0.101E-01
DAV: 2 -0.142864192811E+04 -0.32126E-03 -0.42164E-03 1020 0.978E-02 0.649E-02
DAV: 3 -0.142864190628E+04 0.21832E-04 -0.12354E-04 1052 0.219E-02 0.381E-02
DAV: 4 -0.142864190650E+04 -0.22710E-06 -0.58888E-05 980 0.160E-02
66 F= -.14286419E+04 E0= -.14286581E+04 d E =-.588967E-03
curvature: -2.09 expect dE=-0.424E-02 dE for cont linesearch -0.830E-05
trial: gam= 1.25515 g(F)= 0.203E-02 g(S)= 0.000E+00 ort =-0.225E-03 (trialstep = 0.187E+00)
search vector abs. value= 0.215E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864207246E+04 -0.16618E-03 -0.78874E-02 890 0.470E-01 0.622E-02
DAV: 2 -0.142864220856E+04 -0.13610E-03 -0.17193E-03 1012 0.621E-02 0.399E-02
DAV: 3 -0.142864220045E+04 0.81084E-05 -0.45240E-05 932 0.139E-02
67 F= -.14286422E+04 E0= -.14286584E+04 d E =-.293945E-03
trial-energy change: -0.000294 1 .order -0.000276 -0.000327 -0.000224
step: 0.5921(harm= 0.5921) dis= 0.00245 next Energy= -1428.642425 (dE=-0.518E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864177808E+04 0.43047E-03 -0.36734E-01 890 0.101E+00 0.133E-01
DAV: 2 -0.142864238423E+04 -0.60614E-03 -0.77771E-03 1012 0.131E-01 0.861E-02
DAV: 3 -0.142864234541E+04 0.38813E-04 -0.21223E-04 1060 0.284E-02 0.498E-02
DAV: 4 -0.142864234570E+04 -0.28979E-06 -0.98854E-05 1004 0.202E-02
68 F= -.14286423E+04 E0= -.14286586E+04 d E =-.439201E-03
curvature: -3.63 expect dE=-0.118E-01 dE for cont linesearch -0.116E-03
ZBRENT: interpolating
opt : 0.4265 next Energy= -1428.642414 (dE=-0.508E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864227717E+04 0.68245E-04 -0.61264E-02 890 0.415E-01 0.504E-02
DAV: 2 -0.142864237802E+04 -0.10085E-03 -0.13092E-03 996 0.536E-02 0.340E-02
DAV: 3 -0.142864236960E+04 0.84197E-05 -0.32576E-05 852 0.111E-02
69 F= -.14286424E+04 E0= -.14286586E+04 d E =-.463095E-03
curvature: -2.15 expect dE=-0.401E-02 dE for cont linesearch -0.520E-05
trial: gam= 0.66709 g(F)= 0.187E-02 g(S)= 0.000E+00 ort = 0.228E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864260816E+04 -0.23014E-03 -0.72122E-02 890 0.451E-01 0.558E-02
DAV: 2 -0.142864274307E+04 -0.13491E-03 -0.16618E-03 1012 0.607E-02 0.362E-02
DAV: 3 -0.142864273292E+04 0.10147E-04 -0.40243E-05 924 0.125E-02 0.214E-02
DAV: 4 -0.142864273081E+04 0.21153E-05 -0.17993E-05 564 0.903E-03
70 F= -.14286427E+04 E0= -.14286590E+04 d E =-.361207E-03
trial-energy change: -0.000361 1 .order -0.000359 -0.000474 -0.000244
step: 0.4835(harm= 0.4835) dis= 0.00139 next Energy= -1428.642858 (dE=-0.488E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864275798E+04 -0.25055E-04 -0.80181E-02 890 0.475E-01 0.625E-02
DAV: 2 -0.142864290101E+04 -0.14304E-03 -0.17886E-03 1012 0.630E-02 0.395E-02
DAV: 3 -0.142864289101E+04 0.99983E-05 -0.46636E-05 956 0.135E-02
71 F= -.14286429E+04 E0= -.14286592E+04 d E =-.521414E-03
curvature: -1.40 expect dE=-0.252E-02 dE for cont linesearch -0.342E-05
trial: gam= 0.97838 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.169E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.134E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864315410E+04 -0.25309E-03 -0.85864E-02 890 0.492E-01 0.652E-02
DAV: 2 -0.142864329301E+04 -0.13891E-03 -0.17799E-03 1004 0.629E-02 0.432E-02
DAV: 3 -0.142864328271E+04 0.10305E-04 -0.49348E-05 940 0.144E-02 0.250E-02
DAV: 4 -0.142864328266E+04 0.47599E-07 -0.25908E-05 676 0.104E-02
72 F= -.14286433E+04 E0= -.14286596E+04 d E =-.391649E-03
trial-energy change: -0.000392 1 .order -0.000378 -0.000491 -0.000266
step: 0.5463(harm= 0.5463) dis= 0.00174 next Energy= -1428.643427 (dE=-0.536E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864328431E+04 -0.16028E-05 -0.12217E-01 890 0.587E-01 0.749E-02
DAV: 2 -0.142864349696E+04 -0.21265E-03 -0.26339E-03 996 0.764E-02 0.501E-02
DAV: 3 -0.142864348169E+04 0.15275E-04 -0.68302E-05 1036 0.172E-02 0.300E-02
DAV: 4 -0.142864348068E+04 0.10049E-05 -0.37883E-05 852 0.124E-02
73 F= -.14286435E+04 E0= -.14286598E+04 d E =-.589670E-03
curvature: -1.86 expect dE=-0.406E-02 dE for cont linesearch -0.243E-06
trial: gam= 1.28593 g(F)= 0.218E-02 g(S)= 0.000E+00 ort = 0.418E-04 (trialstep = 0.169E+00)
search vector abs. value= 0.244E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864371001E+04 -0.22832E-03 -0.72694E-02 890 0.452E-01 0.593E-02
DAV: 2 -0.142864383342E+04 -0.12341E-03 -0.15513E-03 1020 0.590E-02 0.375E-02
DAV: 3 -0.142864382577E+04 0.76461E-05 -0.38437E-05 924 0.125E-02
74 F= -.14286438E+04 E0= -.14286602E+04 d E =-.345087E-03
trial-energy change: -0.000345 1 .order -0.000331 -0.000379 -0.000282
step: 0.6643(harm= 0.6643) dis= 0.00296 next Energy= -1428.644224 (dE=-0.743E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864319785E+04 0.63557E-03 -0.61676E-01 890 0.132E+00 0.171E-01
DAV: 2 -0.142864420502E+04 -0.10072E-02 -0.12855E-02 1012 0.170E-01 0.109E-01
DAV: 3 -0.142864414057E+04 0.64450E-04 -0.35055E-04 1060 0.357E-02 0.626E-02
DAV: 4 -0.142864414194E+04 -0.13751E-05 -0.16173E-04 1020 0.256E-02 0.172E-02
DAV: 5 -0.142864414166E+04 0.28181E-06 -0.28240E-05 732 0.116E-02
75 F= -.14286441E+04 E0= -.14286604E+04 d E =-.660978E-03
curvature: -3.62 expect dE=-0.101E-01 dE for cont linesearch -0.356E-04
ZBRENT: interpolating
opt : 0.5520 next Energy= -1428.644169 (dE=-0.688E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864411716E+04 0.24788E-04 -0.31788E-02 890 0.299E-01 0.377E-02
DAV: 2 -0.142864416592E+04 -0.48760E-04 -0.65990E-04 1012 0.387E-02 0.247E-02
DAV: 3 -0.142864416143E+04 0.44832E-05 -0.17105E-05 636 0.826E-03
76 F= -.14286442E+04 E0= -.14286604E+04 d E =-.680749E-03
curvature: -2.80 expect dE=-0.524E-02 dE for cont linesearch -0.176E-06
trial: gam= 0.89635 g(F)= 0.187E-02 g(S)= 0.000E+00 ort = 0.391E-04 (trialstep = 0.246E+00)
search vector abs. value= 0.215E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864431768E+04 -0.15177E-03 -0.13511E-01 890 0.615E-01 0.764E-02
DAV: 2 -0.142864455080E+04 -0.23311E-03 -0.29182E-03 988 0.803E-02 0.504E-02
DAV: 3 -0.142864453389E+04 0.16908E-04 -0.69848E-05 1060 0.166E-02 0.297E-02
DAV: 4 -0.142864453249E+04 0.13982E-05 -0.37124E-05 892 0.122E-02
77 F= -.14286445E+04 E0= -.14286608E+04 d E =-.371059E-03
trial-energy change: -0.000371 1 .order -0.000347 -0.000469 -0.000225
step: 0.4719(harm= 0.4719) dis= 0.00196 next Energy= -1428.644612 (dE=-0.450E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864452234E+04 0.11548E-04 -0.11386E-01 890 0.564E-01 0.735E-02
DAV: 2 -0.142864471528E+04 -0.19294E-03 -0.24254E-03 1004 0.734E-02 0.474E-02
DAV: 3 -0.142864470261E+04 0.12663E-04 -0.59346E-05 1012 0.157E-02 0.279E-02
DAV: 4 -0.142864470299E+04 -0.37315E-06 -0.33697E-05 860 0.116E-02
78 F= -.14286447E+04 E0= -.14286609E+04 d E =-.541556E-03
curvature: -2.66 expect dE=-0.507E-02 dE for cont linesearch -0.478E-05
trial: gam= 0.79268 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.291E+00)
search vector abs. value= 0.157E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864498939E+04 -0.28678E-03 -0.13766E-01 890 0.622E-01 0.801E-02
DAV: 2 -0.142864522234E+04 -0.23295E-03 -0.29358E-03 1004 0.807E-02 0.524E-02
DAV: 3 -0.142864520568E+04 0.16667E-04 -0.76417E-05 1076 0.180E-02 0.311E-02
DAV: 4 -0.142864520532E+04 0.35132E-06 -0.40752E-05 892 0.127E-02
79 F= -.14286452E+04 E0= -.14286614E+04 d E =-.502336E-03
trial-energy change: -0.000502 1 .order -0.000458 -0.000600 -0.000317
step: 0.4284(harm= 0.6156) dis= 0.00150 next Energy= -1428.645285 (dE=-0.582E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864529558E+04 -0.89901E-04 -0.30723E-02 890 0.294E-01 0.391E-02
DAV: 2 -0.142864534822E+04 -0.52642E-04 -0.66204E-04 1020 0.385E-02 0.252E-02
DAV: 3 -0.142864534450E+04 0.37220E-05 -0.14970E-05 628 0.874E-03
80 F= -.14286453E+04 E0= -.14286616E+04 d E =-.641509E-03
curvature: -1.57 expect dE=-0.208E-02 dE for cont linesearch -0.661E-04
ZBRENT: increasing intervall
opt : 0.7030 next Energy= -1428.645493 (dE=-0.790E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864525438E+04 0.93841E-04 -0.12133E-01 890 0.585E-01 0.761E-02
DAV: 2 -0.142864545057E+04 -0.19619E-03 -0.25193E-03 1020 0.748E-02 0.496E-02
DAV: 3 -0.142864543648E+04 0.14085E-04 -0.67501E-05 1068 0.165E-02 0.290E-02
DAV: 4 -0.142864543638E+04 0.98240E-07 -0.34551E-05 812 0.118E-02
81 F= -.14286454E+04 E0= -.14286617E+04 d E =-.733395E-03
curvature: -3.53 expect dE=-0.135E-01 dE for cont linesearch -0.193E-04
trial: gam= 2.40470 g(F)= 0.382E-02 g(S)= 0.000E+00 ort =-0.294E-03 (trialstep = 0.629E-01)
search vector abs. value= 0.934E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864558381E+04 -0.14733E-03 -0.37717E-02 890 0.325E-01 0.423E-02
DAV: 2 -0.142864564623E+04 -0.62416E-04 -0.78668E-04 1012 0.416E-02 0.269E-02
DAV: 3 -0.142864564214E+04 0.40879E-05 -0.16425E-05 652 0.897E-03
82 F= -.14286456E+04 E0= -.14286619E+04 d E =-.205754E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000206 1 .order -0.000195 -0.000196 -0.000194
step: 0.2517(harm= 8.7949) dis= 0.00214 next Energy= -1428.659126 (dE=-0.137E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864558505E+04 0.61172E-04 -0.33600E-01 890 0.970E-01 0.124E-01
DAV: 2 -0.142864611811E+04 -0.53306E-03 -0.68175E-03 1012 0.122E-01 0.799E-02
DAV: 3 -0.142864608275E+04 0.35369E-04 -0.16634E-04 1068 0.255E-02 0.461E-02
DAV: 4 -0.142864608399E+04 -0.12427E-05 -0.86763E-05 1012 0.182E-02
83 F= -.14286461E+04 E0= -.14286623E+04 d E =-.647605E-03
curvature: -5.65 expect dE=-0.173E-01 dE for cont linesearch -0.465E-04
ZBRENT: extrapolating
opt : 0.3265 next Energy= -1428.646117 (dE=-0.680E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864609772E+04 -0.14974E-04 -0.53584E-02 890 0.387E-01 0.512E-02
DAV: 2 -0.142864618757E+04 -0.89846E-04 -0.11239E-03 1012 0.498E-02 0.322E-02
DAV: 3 -0.142864618209E+04 0.54786E-05 -0.24482E-05 788 0.108E-02
84 F= -.14286462E+04 E0= -.14286624E+04 d E =-.745704E-03
curvature: -3.98 expect dE=-0.133E-01 dE for cont linesearch -0.494E-04
ZBRENT: increasing intervall
opt : 0.4762 next Energy= -1428.646373 (dE=-0.936E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864594070E+04 0.24687E-03 -0.21074E-01 890 0.768E-01 0.995E-02
DAV: 2 -0.142864627113E+04 -0.33043E-03 -0.42530E-03 1012 0.967E-02 0.638E-02
DAV: 3 -0.142864624964E+04 0.21482E-04 -0.10617E-04 1068 0.203E-02 0.366E-02
DAV: 4 -0.142864625094E+04 -0.12975E-05 -0.54192E-05 964 0.144E-02
85 F= -.14286463E+04 E0= -.14286624E+04 d E =-.814559E-03
curvature: -15.39 expect dE=-0.701E-01 dE for cont linesearch -0.848E-04
trial: gam= 0.69489 g(F)= 0.456E-02 g(S)= 0.000E+00 ort =-0.717E-03 (trialstep = 0.146E+00)
search vector abs. value= 0.487E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864661815E+04 -0.36851E-03 -0.10413E-01 890 0.540E-01 0.715E-02
DAV: 2 -0.142864679279E+04 -0.17464E-03 -0.22442E-03 1020 0.712E-02 0.457E-02
DAV: 3 -0.142864678072E+04 0.12065E-04 -0.61951E-05 1060 0.156E-02 0.268E-02
DAV: 4 -0.142864678047E+04 0.24799E-06 -0.28125E-05 764 0.109E-02
86 F= -.14286468E+04 E0= -.14286629E+04 d E =-.529533E-03
trial-energy change: -0.000530 1 .order -0.000484 -0.000591 -0.000378
step: 0.2314(harm= 0.4047) dis= 0.00143 next Energy= -1428.646901 (dE=-0.650E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864692507E+04 -0.14434E-03 -0.36096E-02 890 0.318E-01 0.429E-02
DAV: 2 -0.142864698552E+04 -0.60458E-04 -0.77956E-04 1020 0.421E-02 0.271E-02
DAV: 3 -0.142864698114E+04 0.43821E-05 -0.19073E-05 676 0.931E-03
87 F= -.14286470E+04 E0= -.14286631E+04 d E =-.730200E-03
curvature: -1.34 expect dE=-0.245E-02 dE for cont linesearch -0.101E-03
ZBRENT: increasing intervall
opt : 0.4029 next Energy= -1428.647193 (dE=-0.942E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864692360E+04 0.61922E-04 -0.14287E-01 890 0.633E-01 0.845E-02
DAV: 2 -0.142864715119E+04 -0.22759E-03 -0.29904E-03 1020 0.822E-02 0.540E-02
DAV: 3 -0.142864713488E+04 0.16308E-04 -0.86838E-05 1076 0.178E-02 0.309E-02
DAV: 4 -0.142864713445E+04 0.43121E-06 -0.37748E-05 868 0.125E-02
88 F= -.14286471E+04 E0= -.14286632E+04 d E =-.883509E-03
curvature: -2.81 expect dE=-0.871E-02 dE for cont linesearch -0.938E-05
trial: gam= 0.69929 g(F)= 0.310E-02 g(S)= 0.000E+00 ort =-0.403E-03 (trialstep = 0.197E+00)
search vector abs. value= 0.263E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864745429E+04 -0.31941E-03 -0.10328E-01 890 0.538E-01 0.712E-02
DAV: 2 -0.142864762808E+04 -0.17380E-03 -0.22150E-03 1004 0.709E-02 0.459E-02
DAV: 3 -0.142864761591E+04 0.12176E-04 -0.64781E-05 1052 0.161E-02 0.273E-02
DAV: 4 -0.142864761485E+04 0.10592E-05 -0.29298E-05 780 0.112E-02
89 F= -.14286476E+04 E0= -.14286637E+04 d E =-.480398E-03
trial-energy change: -0.000480 1 .order -0.000446 -0.000556 -0.000336
step: 0.4974(harm= 0.4974) dis= 0.00239 next Energy= -1428.647836 (dE=-0.701E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864752736E+04 0.88546E-04 -0.23929E-01 890 0.820E-01 0.108E-01
DAV: 2 -0.142864792526E+04 -0.39790E-03 -0.51101E-03 1004 0.108E-01 0.698E-02
DAV: 3 -0.142864789707E+04 0.28191E-04 -0.15115E-04 1068 0.243E-02 0.413E-02
DAV: 4 -0.142864789468E+04 0.23825E-05 -0.69186E-05 1012 0.169E-02
90 F= -.14286479E+04 E0= -.14286639E+04 d E =-.760233E-03
curvature: -2.32 expect dE=-0.842E-02 dE for cont linesearch -0.421E-05
trial: gam= 1.14962 g(F)= 0.362E-02 g(S)= 0.000E+00 ort =-0.219E-03 (trialstep = 0.179E+00)
search vector abs. value= 0.379E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864823960E+04 -0.34253E-03 -0.12249E-01 890 0.587E-01 0.776E-02
DAV: 2 -0.142864844079E+04 -0.20119E-03 -0.25593E-03 1012 0.757E-02 0.493E-02
DAV: 3 -0.142864842661E+04 0.14186E-04 -0.68223E-05 1052 0.169E-02 0.288E-02
DAV: 4 -0.142864842596E+04 0.64239E-06 -0.33631E-05 820 0.117E-02
91 F= -.14286484E+04 E0= -.14286644E+04 d E =-.531279E-03
trial-energy change: -0.000531 1 .order -0.000485 -0.000602 -0.000367
step: 0.2769(harm= 0.4581) dis= 0.00164 next Energy= -1428.648535 (dE=-0.640E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864855604E+04 -0.12943E-03 -0.37283E-02 890 0.323E-01 0.431E-02
DAV: 2 -0.142864861824E+04 -0.62204E-04 -0.78344E-04 1012 0.419E-02 0.272E-02
DAV: 3 -0.142864861389E+04 0.43559E-05 -0.18398E-05 684 0.934E-03
92 F= -.14286486E+04 E0= -.14286646E+04 d E =-.719201E-03
curvature: -1.49 expect dE=-0.237E-02 dE for cont linesearch -0.977E-04
ZBRENT: increasing intervall
opt : 0.4737 next Energy= -1428.648829 (dE=-0.934E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864855373E+04 0.64515E-04 -0.14745E-01 890 0.644E-01 0.847E-02
DAV: 2 -0.142864878587E+04 -0.23214E-03 -0.29985E-03 1012 0.817E-02 0.544E-02
DAV: 3 -0.142864876892E+04 0.16950E-04 -0.82934E-05 1060 0.178E-02 0.310E-02
DAV: 4 -0.142864876807E+04 0.84701E-06 -0.38272E-05 876 0.124E-02
93 F= -.14286488E+04 E0= -.14286648E+04 d E =-.873386E-03
curvature: -3.29 expect dE=-0.952E-02 dE for cont linesearch -0.532E-05
trial: gam= 0.83164 g(F)= 0.290E-02 g(S)= 0.000E+00 ort =-0.248E-03 (trialstep = 0.238E+00)
search vector abs. value= 0.287E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864903128E+04 -0.26236E-03 -0.16486E-01 890 0.681E-01 0.895E-02
DAV: 2 -0.142864930726E+04 -0.27598E-03 -0.35015E-03 1020 0.884E-02 0.569E-02
DAV: 3 -0.142864928730E+04 0.19962E-04 -0.92503E-05 1060 0.198E-02 0.329E-02
DAV: 4 -0.142864928679E+04 0.50890E-06 -0.44643E-05 940 0.133E-02
94 F= -.14286493E+04 E0= -.14286653E+04 d E =-.518717E-03
trial-energy change: -0.000519 1 .order -0.000460 -0.000639 -0.000282
step: 0.3184(harm= 0.4246) dis= 0.00161 next Energy= -1428.649337 (dE=-0.569E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864934961E+04 -0.62310E-04 -0.19188E-02 890 0.232E-01 0.323E-02
DAV: 2 -0.142864938268E+04 -0.33073E-04 -0.41169E-04 1028 0.305E-02 0.200E-02
DAV: 3 -0.142864938060E+04 0.20808E-05 -0.96114E-06 548 0.711E-03
95 F= -.14286494E+04 E0= -.14286654E+04 d E =-.612529E-03
curvature: -1.54 expect dE=-0.207E-02 dE for cont linesearch -0.464E-04
ZBRENT: increasing intervall
opt : 0.4802 next Energy= -1428.649490 (dE=-0.722E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864933281E+04 0.49866E-04 -0.75674E-02 890 0.462E-01 0.616E-02
DAV: 2 -0.142864945446E+04 -0.12165E-03 -0.15682E-03 1020 0.592E-02 0.391E-02
DAV: 3 -0.142864944568E+04 0.87861E-05 -0.41521E-05 932 0.131E-02
96 F= -.14286494E+04 E0= -.14286655E+04 d E =-.677606E-03
curvature: -3.63 expect dE=-0.886E-02 dE for cont linesearch -0.202E-05
trial: gam= 0.88935 g(F)= 0.244E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.249E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864960451E+04 -0.15005E-03 -0.20617E-01 890 0.760E-01 0.100E-01
DAV: 2 -0.142864993733E+04 -0.33282E-03 -0.42661E-03 1012 0.974E-02 0.650E-02
DAV: 3 -0.142864991448E+04 0.22845E-04 -0.11596E-04 1060 0.215E-02 0.375E-02
DAV: 4 -0.142864991456E+04 -0.78675E-07 -0.53607E-05 1004 0.151E-02
97 F= -.14286499E+04 E0= -.14286659E+04 d E =-.468883E-03
trial-energy change: -0.000469 1 .order -0.000431 -0.000666 -0.000196
step: 0.4053(harm= 0.4053) dis= 0.00182 next Energy= -1428.649918 (dE=-0.472E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864992903E+04 -0.14548E-04 -0.36224E-02 890 0.318E-01 0.432E-02
DAV: 2 -0.142864999099E+04 -0.61961E-04 -0.77584E-04 1012 0.418E-02 0.275E-02
DAV: 3 -0.142864998713E+04 0.38584E-05 -0.18800E-05 684 0.953E-03
98 F= -.14286500E+04 E0= -.14286660E+04 d E =-.541455E-03
curvature: -2.17 expect dE=-0.442E-02 dE for cont linesearch -0.104E-04
trial: gam= 0.61813 g(F)= 0.204E-02 g(S)= 0.000E+00 ort = 0.346E-03 (trialstep = 0.310E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142865030998E+04 -0.31899E-03 -0.12331E-01 890 0.588E-01 0.787E-02
DAV: 2 -0.142865050786E+04 -0.19789E-03 -0.26125E-03 1020 0.773E-02 0.497E-02
DAV: 3 -0.142865049284E+04 0.15021E-04 -0.81320E-05 1060 0.169E-02 0.286E-02
DAV: 4 -0.142865049233E+04 0.50771E-06 -0.35048E-05 844 0.122E-02
99 F= -.14286505E+04 E0= -.14286665E+04 d E =-.505202E-03
trial-energy change: -0.000505 1 .order -0.000480 -0.000698 -0.000262
step: 0.4955(harm= 0.4955) dis= 0.00165 next Energy= -1428.650545 (dE=-0.558E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142865054010E+04 -0.47260E-04 -0.44719E-02 890 0.354E-01 0.475E-02
DAV: 2 -0.142865061586E+04 -0.75764E-04 -0.97196E-04 1028 0.470E-02 0.296E-02
DAV: 3 -0.142865061014E+04 0.57219E-05 -0.25414E-05 796 0.102E-02
100 F= -.14286506E+04 E0= -.14286666E+04 d E =-.623011E-03
curvature: -1.32 expect dE=-0.203E-02 dE for cont linesearch -0.905E-05
trial: gam= 0.80437 g(F)= 0.154E-02 g(S)= 0.000E+00 ort = 0.287E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.976E-02