./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 0.395465176088E+04 0.39547E+04 -0.29052E+05 890 0.112E+03
DAV: 2 -0.105804245033E+04 -0.50127E+04 -0.48382E+04 1156 0.299E+02
DAV: 3 -0.152774009861E+04 -0.46970E+03 -0.46490E+03 1020 0.975E+01
DAV: 4 -0.153964092848E+04 -0.11901E+02 -0.11851E+02 1076 0.167E+01
DAV: 5 -0.154002919983E+04 -0.38827E+00 -0.38769E+00 1092 0.282E+00 0.630E+01
DAV: 6 -0.144842147329E+04 0.91608E+02 -0.17510E+02 996 0.198E+01 0.343E+01
DAV: 7 -0.143018669200E+04 0.18235E+02 -0.49465E+01 1052 0.115E+01 0.160E+01
DAV: 8 -0.142842755113E+04 0.17591E+01 -0.10552E+01 1036 0.500E+00 0.584E+00
DAV: 9 -0.142837386797E+04 0.53683E-01 -0.13002E+00 1052 0.239E+00 0.197E+00
DAV: 10 -0.142837148377E+04 0.23842E-02 -0.34884E-01 980 0.115E+00 0.695E-01
DAV: 11 -0.142837803935E+04 -0.65556E-02 -0.78583E-02 1020 0.495E-01 0.399E-01
DAV: 12 -0.142837896120E+04 -0.92184E-03 -0.11094E-02 988 0.241E-01 0.231E-01
DAV: 13 -0.142837801356E+04 0.94764E-03 -0.60724E-03 956 0.212E-01 0.111E-01
DAV: 14 -0.142837634991E+04 0.16636E-02 -0.32903E-03 1068 0.155E-01 0.684E-02
DAV: 15 -0.142837582578E+04 0.52414E-03 -0.14631E-03 1028 0.880E-02 0.417E-02
DAV: 16 -0.142837565538E+04 0.17040E-03 -0.22862E-04 1068 0.382E-02 0.248E-02
DAV: 17 -0.142837558612E+04 0.69261E-04 -0.42347E-05 1004 0.258E-02 0.123E-02
DAV: 18 -0.142837555852E+04 0.27601E-04 -0.20838E-05 876 0.221E-02 0.680E-03
DAV: 19 -0.142837555031E+04 0.82064E-05 -0.34119E-05 988 0.169E-02
1 F= -.14283756E+04 E0= -.14283925E+04 d E =-.142838E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.122E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142815164892E+04 0.22391E+00 -0.25414E+01 900 0.832E+00 0.149E+00
DAV: 2 -0.142822388468E+04 -0.72236E-01 -0.10073E+00 1060 0.140E+00 0.890E-01
DAV: 3 -0.142821225902E+04 0.11626E-01 -0.26978E-02 1028 0.320E-01 0.559E-01
DAV: 4 -0.142820872914E+04 0.35299E-02 -0.18156E-02 1020 0.259E-01 0.190E-01
DAV: 5 -0.142820880150E+04 -0.72366E-04 -0.43575E-03 1036 0.127E-01 0.822E-02
DAV: 6 -0.142820871501E+04 0.86494E-04 -0.46477E-04 1004 0.450E-02 0.437E-02
DAV: 7 -0.142820865027E+04 0.64736E-04 -0.11404E-04 1044 0.267E-02 0.250E-02
DAV: 8 -0.142820860009E+04 0.50180E-04 -0.21892E-05 836 0.227E-02 0.113E-02
DAV: 9 -0.142820856239E+04 0.37704E-04 -0.32600E-05 884 0.253E-02 0.713E-03
DAV: 10 -0.142820854236E+04 0.20030E-04 -0.39297E-05 932 0.256E-02 0.564E-03
DAV: 11 -0.142820853574E+04 0.66167E-05 -0.30956E-05 868 0.213E-02
2 F= -.14282085E+04 E0= -.14282228E+04 d E =0.167015E+00
trial-energy change: 0.167015 1 .order 0.161051 -0.122071 0.444173
step: 0.2053(harm= 0.2156) dis= 0.00452 next Energy= -1428.388028 (dE=-0.125E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142835377977E+04 -0.14524E+00 -0.16087E+01 900 0.662E+00 0.118E+00
DAV: 2 -0.142839700792E+04 -0.43228E-01 -0.59959E-01 1060 0.110E+00 0.690E-01
DAV: 3 -0.142838987231E+04 0.71356E-02 -0.17313E-02 1028 0.255E-01 0.413E-01
DAV: 4 -0.142838800912E+04 0.18632E-02 -0.10208E-02 1020 0.193E-01 0.138E-01
DAV: 5 -0.142838807697E+04 -0.67843E-04 -0.22226E-03 1036 0.859E-02 0.615E-02
DAV: 6 -0.142838804129E+04 0.35678E-04 -0.21294E-04 1020 0.295E-02 0.310E-02
DAV: 7 -0.142838801598E+04 0.25307E-04 -0.52079E-05 1052 0.174E-02 0.172E-02
DAV: 8 -0.142838799917E+04 0.16812E-04 -0.10212E-05 692 0.131E-02 0.768E-03
DAV: 9 -0.142838798547E+04 0.13703E-04 -0.11899E-05 716 0.150E-02 0.484E-03
DAV: 10 -0.142838797665E+04 0.88116E-05 -0.18704E-05 764 0.158E-02
3 F= -.14283880E+04 E0= -.14284037E+04 d E =-.124263E-01
curvature: -0.11 expect dE=-0.486E-02 dE for cont linesearch -0.492E-07
trial: gam= 0.37148 g(F)= 0.451E-01 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.841E+00)
search vector abs. value= 0.618E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142839343603E+04 -0.54506E-02 -0.47110E+00 890 0.376E+00 0.616E-01
DAV: 2 -0.142840348341E+04 -0.10047E-01 -0.14000E-01 1012 0.577E-01 0.408E-01
DAV: 3 -0.142840174379E+04 0.17396E-02 -0.48372E-03 1012 0.155E-01 0.252E-01
DAV: 4 -0.142840157951E+04 0.16428E-03 -0.44186E-03 988 0.118E-01 0.951E-02
DAV: 5 -0.142840155898E+04 0.20536E-04 -0.52638E-04 1084 0.510E-02 0.474E-02
DAV: 6 -0.142840155014E+04 0.88353E-05 -0.14830E-04 1052 0.238E-02 0.246E-02
DAV: 7 -0.142840154149E+04 0.86464E-05 -0.21255E-05 756 0.118E-02
4 F= -.14284015E+04 E0= -.14284179E+04 d E =-.135648E-01
trial-energy change: -0.013565 1 .order -0.013666 -0.037867 0.010535
step: 0.6562(harm= 0.6580) dis= 0.00734 next Energy= -1428.402700 (dE=-0.147E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840228382E+04 -0.73368E-03 -0.22661E-01 900 0.824E-01 0.134E-01
DAV: 2 -0.142840276045E+04 -0.47663E-03 -0.64924E-03 1020 0.124E-01 0.884E-02
DAV: 3 -0.142840268179E+04 0.78665E-04 -0.22217E-04 1012 0.333E-02 0.546E-02
DAV: 4 -0.142840267711E+04 0.46766E-05 -0.20348E-04 1004 0.256E-02 0.203E-02
DAV: 5 -0.142840267660E+04 0.51713E-06 -0.24721E-05 692 0.114E-02
5 F= -.14284027E+04 E0= -.14284191E+04 d E =-.146999E-01
curvature: -0.45 expect dE=-0.152E-01 dE for cont linesearch -0.287E-06
trial: gam= 0.73464 g(F)= 0.336E-01 g(S)= 0.000E+00 ort = 0.198E-03 (trialstep = 0.739E+00)
search vector abs. value= 0.672E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142838515931E+04 0.17518E-01 -0.45642E+00 900 0.366E+00 0.564E-01
DAV: 2 -0.142839411874E+04 -0.89594E-02 -0.13181E-01 1060 0.542E-01 0.336E-01
DAV: 3 -0.142839275166E+04 0.13671E-02 -0.38678E-03 1036 0.130E-01 0.207E-01
DAV: 4 -0.142839257078E+04 0.18088E-03 -0.30081E-03 1020 0.101E-01 0.771E-02
DAV: 5 -0.142839257657E+04 -0.57945E-05 -0.49448E-04 1028 0.452E-02 0.337E-02
DAV: 6 -0.142839257503E+04 0.15398E-05 -0.81685E-05 980 0.160E-02
6 F= -.14283926E+04 E0= -.14284088E+04 d E =0.101016E-01
trial-energy change: 0.010102 1 .order 0.010018 -0.024923 0.044959
step: 0.2624(harm= 0.2636) dis= 0.00283 next Energy= -1428.407097 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840400243E+04 -0.11426E-01 -0.18979E+00 900 0.236E+00 0.360E-01
DAV: 2 -0.142840768159E+04 -0.36792E-02 -0.53601E-02 1060 0.347E-01 0.214E-01
DAV: 3 -0.142840713767E+04 0.54392E-03 -0.15815E-03 1036 0.823E-02 0.132E-01
DAV: 4 -0.142840708004E+04 0.57628E-04 -0.12333E-03 1020 0.638E-02 0.485E-02
DAV: 5 -0.142840708142E+04 -0.13768E-05 -0.19236E-04 1004 0.280E-02 0.213E-02
DAV: 6 -0.142840708280E+04 -0.13838E-05 -0.31219E-05 764 0.987E-03
7 F= -.14284071E+04 E0= -.14284234E+04 d E =-.440620E-02
curvature: -0.26 expect dE=-0.187E-02 dE for cont linesearch -0.894E-07
trial: gam= 0.21343 g(F)= 0.710E-02 g(S)= 0.000E+00 ort = 0.151E-03 (trialstep = 0.644E+00)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840824547E+04 -0.11641E-02 -0.48661E-01 900 0.121E+00 0.165E-01
DAV: 2 -0.142840922223E+04 -0.97676E-03 -0.12722E-02 1052 0.175E-01 0.101E-01
DAV: 3 -0.142840913858E+04 0.83654E-04 -0.48339E-04 1060 0.404E-02 0.621E-02
DAV: 4 -0.142840911819E+04 0.20384E-04 -0.16953E-04 1020 0.260E-02 0.234E-02
DAV: 5 -0.142840911623E+04 0.19628E-05 -0.30319E-05 812 0.133E-02
8 F= -.14284091E+04 E0= -.14284255E+04 d E =-.203343E-02
trial-energy change: -0.002033 1 .order -0.002040 -0.004593 0.000513
step: 0.5792(harm= 0.5792) dis= 0.00207 next Energy= -1428.409149 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840913365E+04 -0.15455E-04 -0.49186E-03 900 0.121E-01 0.161E-02
DAV: 2 -0.142840914165E+04 -0.80044E-05 -0.12422E-04 1036 0.178E-02 0.109E-02
DAV: 3 -0.142840914041E+04 0.12353E-05 -0.56682E-06 524 0.468E-03
9 F= -.14284091E+04 E0= -.14284256E+04 d E =-.205762E-02
curvature: -0.42 expect dE=-0.292E-02 dE for cont linesearch -0.274E-08
trial: gam= 0.99431 g(F)= 0.704E-02 g(S)= 0.000E+00 ort =-0.821E-05 (trialstep = 0.377E+00)
search vector abs. value= 0.171E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841015087E+04 -0.10092E-02 -0.29261E-01 900 0.924E-01 0.120E-01
DAV: 2 -0.142841074470E+04 -0.59383E-03 -0.73652E-03 1020 0.128E-01 0.790E-02
DAV: 3 -0.142841070145E+04 0.43254E-04 -0.22793E-04 1068 0.295E-02 0.499E-02
DAV: 4 -0.142841068887E+04 0.12579E-04 -0.11110E-04 996 0.205E-02 0.165E-02
DAV: 5 -0.142841068876E+04 0.10834E-06 -0.19061E-05 612 0.984E-03
10 F= -.14284107E+04 E0= -.14284271E+04 d E =-.154834E-02
trial-energy change: -0.001548 1 .order -0.001547 -0.002649 -0.000445
step: 0.4525(harm= 0.4525) dis= 0.00192 next Energy= -1428.410732 (dE=-0.159E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841071195E+04 -0.23081E-04 -0.11942E-02 900 0.187E-01 0.256E-02
DAV: 2 -0.142841073721E+04 -0.25263E-04 -0.30483E-04 1028 0.258E-02 0.161E-02
DAV: 3 -0.142841073540E+04 0.18078E-05 -0.70833E-06 508 0.590E-03
11 F= -.14284107E+04 E0= -.14284272E+04 d E =-.159499E-02
curvature: -0.55 expect dE=-0.363E-02 dE for cont linesearch -0.183E-06
trial: gam= 0.91482 g(F)= 0.658E-02 g(S)= 0.000E+00 ort = 0.754E-04 (trialstep = 0.319E+00)
search vector abs. value= 0.211E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841153120E+04 -0.79399E-03 -0.28076E-01 900 0.902E-01 0.118E-01
DAV: 2 -0.142841209274E+04 -0.56154E-03 -0.68189E-03 1028 0.122E-01 0.692E-02
DAV: 3 -0.142841206677E+04 0.25966E-04 -0.19967E-04 1052 0.262E-02 0.423E-02
DAV: 4 -0.142841206478E+04 0.19885E-05 -0.67475E-05 964 0.167E-02
12 F= -.14284121E+04 E0= -.14284285E+04 d E =-.132938E-02
trial-energy change: -0.001329 1 .order -0.001288 -0.002118 -0.000457
step: 0.3928(harm= 0.4065) dis= 0.00221 next Energy= -1428.412118 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841211831E+04 -0.51540E-04 -0.15183E-02 900 0.209E-01 0.307E-02
DAV: 2 -0.142841214803E+04 -0.29719E-04 -0.36786E-04 1028 0.285E-02 0.170E-02
DAV: 3 -0.142841214650E+04 0.15304E-05 -0.93042E-06 556 0.656E-03
13 F= -.14284121E+04 E0= -.14284286E+04 d E =-.141110E-02
curvature: -0.63 expect dE=-0.184E-02 dE for cont linesearch -0.882E-05
trial: gam= 0.38000 g(F)= 0.292E-02 g(S)= 0.000E+00 ort = 0.544E-03 (trialstep = 0.334E+00)
search vector abs. value= 0.638E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841267715E+04 -0.52912E-03 -0.95551E-02 900 0.526E-01 0.706E-02
DAV: 2 -0.142841286423E+04 -0.18708E-03 -0.23922E-03 1044 0.743E-02 0.425E-02
DAV: 3 -0.142841285101E+04 0.13218E-04 -0.76414E-05 1036 0.169E-02 0.255E-02
DAV: 4 -0.142841284883E+04 0.21856E-05 -0.31813E-05 820 0.118E-02
14 F= -.14284128E+04 E0= -.14284292E+04 d E =-.702325E-03
trial-energy change: -0.000702 1 .order -0.000683 -0.001045 -0.000322
step: 0.4821(harm= 0.4821) dis= 0.00121 next Energy= -1428.412901 (dE=-0.755E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841290080E+04 -0.49792E-04 -0.19057E-02 900 0.235E-01 0.333E-02
DAV: 2 -0.142841293865E+04 -0.37842E-04 -0.48165E-04 1052 0.335E-02 0.196E-02
DAV: 3 -0.142841293573E+04 0.29113E-05 -0.13386E-05 556 0.800E-03
15 F= -.14284129E+04 E0= -.14284292E+04 d E =-.789233E-03
curvature: -0.49 expect dE=-0.117E-02 dE for cont linesearch -0.162E-05
trial: gam= 0.86155 g(F)= 0.239E-02 g(S)= 0.000E+00 ort = 0.145E-03 (trialstep = 0.314E+00)
search vector abs. value= 0.737E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841332312E+04 -0.38447E-03 -0.93045E-02 900 0.517E-01 0.666E-02
DAV: 2 -0.142841349770E+04 -0.17458E-03 -0.21525E-03 1020 0.688E-02 0.418E-02
DAV: 3 -0.142841348815E+04 0.95513E-05 -0.60923E-05 1020 0.148E-02
16 F= -.14284135E+04 E0= -.14284297E+04 d E =-.552415E-03
trial-energy change: -0.000552 1 .order -0.000550 -0.000790 -0.000311
step: 0.5182(harm= 0.5182) dis= 0.00132 next Energy= -1428.413587 (dE=-0.651E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841353120E+04 -0.33503E-04 -0.38676E-02 900 0.333E-01 0.467E-02
DAV: 2 -0.142841359551E+04 -0.64304E-04 -0.84180E-04 1020 0.434E-02 0.292E-02
DAV: 3 -0.142841359188E+04 0.36300E-05 -0.26944E-05 732 0.101E-02
17 F= -.14284136E+04 E0= -.14284298E+04 d E =-.656144E-03
curvature: -0.76 expect dE=-0.212E-02 dE for cont linesearch -0.142E-06
trial: gam= 1.16443 g(F)= 0.279E-02 g(S)= 0.000E+00 ort = 0.372E-04 (trialstep = 0.203E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841395271E+04 -0.35720E-03 -0.67007E-02 900 0.439E-01 0.565E-02
DAV: 2 -0.142841407498E+04 -0.12227E-03 -0.14988E-03 1012 0.578E-02 0.347E-02
DAV: 3 -0.142841407035E+04 0.46296E-05 -0.38971E-05 900 0.118E-02
18 F= -.14284141E+04 E0= -.14284303E+04 d E =-.478470E-03
trial-energy change: -0.000478 1 .order -0.000472 -0.000577 -0.000366
step: 0.5568(harm= 0.5568) dis= 0.00185 next Energy= -1428.414382 (dE=-0.790E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841403553E+04 0.39450E-04 -0.20251E-01 900 0.762E-01 0.976E-02
DAV: 2 -0.142841440223E+04 -0.36670E-03 -0.45220E-03 1020 0.100E-01 0.601E-02
DAV: 3 -0.142841438734E+04 0.14886E-04 -0.12259E-04 1068 0.207E-02 0.361E-02
DAV: 4 -0.142841438760E+04 -0.25667E-06 -0.55280E-05 932 0.161E-02
19 F= -.14284144E+04 E0= -.14284307E+04 d E =-.795722E-03
curvature: -1.26 expect dE=-0.392E-02 dE for cont linesearch -0.600E-05
trial: gam= 1.10701 g(F)= 0.310E-02 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.192E+00)
search vector abs. value= 0.183E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841472748E+04 -0.34014E-03 -0.81936E-02 900 0.483E-01 0.612E-02
DAV: 2 -0.142841487175E+04 -0.14427E-03 -0.17842E-03 1012 0.631E-02 0.378E-02
DAV: 3 -0.142841486530E+04 0.64493E-05 -0.45021E-05 932 0.133E-02
20 F= -.14284149E+04 E0= -.14284311E+04 d E =-.477703E-03
trial-energy change: -0.000478 1 .order -0.000456 -0.000545 -0.000368
step: 0.5938(harm= 0.5938) dis= 0.00241 next Energy= -1428.415228 (dE=-0.840E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841460285E+04 0.26891E-03 -0.35333E-01 900 0.100E+00 0.127E-01
DAV: 2 -0.142841520053E+04 -0.59768E-03 -0.74705E-03 1012 0.129E-01 0.792E-02
DAV: 3 -0.142841517288E+04 0.27652E-04 -0.20159E-04 1060 0.270E-02 0.470E-02
DAV: 4 -0.142841517516E+04 -0.22837E-05 -0.87940E-05 1020 0.200E-02
21 F= -.14284152E+04 E0= -.14284313E+04 d E =-.787559E-03
curvature: -1.92 expect dE=-0.748E-02 dE for cont linesearch -0.586E-04
ZBRENT: interpolating
opt : 0.4810 next Energy= -1428.415217 (dE=-0.830E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841513847E+04 0.34409E-04 -0.27725E-02 900 0.282E-01 0.322E-02
DAV: 2 -0.142841518654E+04 -0.48076E-04 -0.59713E-04 1012 0.364E-02 0.215E-02
DAV: 3 -0.142841518311E+04 0.34317E-05 -0.13647E-05 596 0.721E-03
22 F= -.14284152E+04 E0= -.14284314E+04 d E =-.795511E-03
curvature: -1.38 expect dE=-0.362E-02 dE for cont linesearch -0.526E-05
trial: gam= 0.71122 g(F)= 0.262E-02 g(S)= 0.000E+00 ort = 0.264E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841558052E+04 -0.39397E-03 -0.90417E-02 900 0.510E-01 0.629E-02
DAV: 2 -0.142841574125E+04 -0.16073E-03 -0.20417E-03 1020 0.683E-02 0.404E-02
DAV: 3 -0.142841573042E+04 0.10826E-04 -0.57607E-05 1012 0.148E-02 0.243E-02
DAV: 4 -0.142841572941E+04 0.10123E-05 -0.21865E-05 612 0.996E-03
23 F= -.14284157E+04 E0= -.14284319E+04 d E =-.546296E-03
trial-energy change: -0.000546 1 .order -0.000541 -0.000702 -0.000380
step: 0.5447(harm= 0.5447) dis= 0.00171 next Energy= -1428.415947 (dE=-0.764E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841578748E+04 -0.57065E-04 -0.12468E-01 890 0.598E-01 0.768E-02
DAV: 2 -0.142841600200E+04 -0.21452E-03 -0.27497E-03 1020 0.793E-02 0.484E-02
DAV: 3 -0.142841598845E+04 0.13550E-04 -0.79562E-05 1055 0.176E-02 0.288E-02
DAV: 4 -0.142841598851E+04 -0.57422E-07 -0.32392E-05 812 0.117E-02
24 F= -.14284160E+04 E0= -.14284321E+04 d E =-.805398E-03
curvature: -1.19 expect dE=-0.270E-02 dE for cont linesearch -0.316E-06
trial: gam= 0.93866 g(F)= 0.227E-02 g(S)= 0.000E+00 ort = 0.571E-04 (trialstep = 0.288E+00)
search vector abs. value= 0.132E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841630971E+04 -0.32126E-03 -0.12281E-01 895 0.595E-01 0.757E-02
DAV: 2 -0.142841652646E+04 -0.21674E-03 -0.27305E-03 1020 0.786E-02 0.496E-02
DAV: 3 -0.142841651185E+04 0.14609E-04 -0.72185E-05 1052 0.174E-02 0.301E-02
DAV: 4 -0.142841651165E+04 0.20135E-06 -0.38457E-05 852 0.129E-02
25 F= -.14284165E+04 E0= -.14284326E+04 d E =-.523137E-03
trial-energy change: -0.000523 1 .order -0.000490 -0.000667 -0.000312
step: 0.5405(harm= 0.5405) dis= 0.00190 next Energy= -1428.416615 (dE=-0.627E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841653548E+04 -0.23628E-04 -0.95101E-02 900 0.524E-01 0.668E-02
DAV: 2 -0.142841670442E+04 -0.16895E-03 -0.21202E-03 1020 0.693E-02 0.436E-02
DAV: 3 -0.142841669312E+04 0.11305E-04 -0.54493E-05 1012 0.153E-02 0.266E-02
DAV: 4 -0.142841669302E+04 0.93933E-07 -0.30301E-05 772 0.115E-02
26 F= -.14284167E+04 E0= -.14284328E+04 d E =-.704516E-03
curvature: -1.54 expect dE=-0.431E-02 dE for cont linesearch -0.637E-06
trial: gam= 1.23595 g(F)= 0.281E-02 g(S)= 0.000E+00 ort = 0.740E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.231E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841699778E+04 -0.30466E-03 -0.96018E-02 890 0.525E-01 0.676E-02
DAV: 2 -0.142841716853E+04 -0.17076E-03 -0.21684E-03 1004 0.700E-02 0.434E-02
DAV: 3 -0.142841715691E+04 0.11622E-04 -0.57962E-05 1020 0.153E-02 0.262E-02
DAV: 4 -0.142841715663E+04 0.28400E-06 -0.28506E-05 748 0.114E-02
27 F= -.14284172E+04 E0= -.14284332E+04 d E =-.463604E-03
trial-energy change: -0.000464 1 .order -0.000434 -0.000559 -0.000310
step: 0.4329(harm= 0.4329) dis= 0.00213 next Energy= -1428.417320 (dE=-0.627E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841714970E+04 0.72112E-05 -0.14887E-01 890 0.653E-01 0.840E-02
DAV: 2 -0.142841741510E+04 -0.26540E-03 -0.33556E-03 1004 0.870E-02 0.540E-02
DAV: 3 -0.142841739733E+04 0.17769E-04 -0.88644E-05 1060 0.189E-02 0.326E-02
DAV: 4 -0.142841739693E+04 0.40171E-06 -0.45223E-05 908 0.141E-02
28 F= -.14284174E+04 E0= -.14284335E+04 d E =-.703905E-03
curvature: -1.73 expect dE=-0.404E-02 dE for cont linesearch -0.615E-07
trial: gam= 0.85890 g(F)= 0.234E-02 g(S)= 0.000E+00 ort =-0.287E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.193E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841768480E+04 -0.28747E-03 -0.11785E-01 890 0.580E-01 0.735E-02
DAV: 2 -0.142841788757E+04 -0.20277E-03 -0.25473E-03 1012 0.759E-02 0.484E-02
DAV: 3 -0.142841787390E+04 0.13665E-04 -0.64582E-05 1052 0.164E-02 0.292E-02
DAV: 4 -0.142841787385E+04 0.50801E-07 -0.37176E-05 844 0.123E-02
29 F= -.14284179E+04 E0= -.14284339E+04 d E =-.476922E-03
trial-energy change: -0.000477 1 .order -0.000429 -0.000557 -0.000302
step: 0.3493(harm= 0.5258) dis= 0.00158 next Energy= -1428.417946 (dE=-0.549E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841796414E+04 -0.90241E-04 -0.24065E-02 900 0.262E-01 0.340E-02
DAV: 2 -0.142841800605E+04 -0.41912E-04 -0.52778E-04 1012 0.346E-02 0.221E-02
DAV: 3 -0.142841800300E+04 0.30502E-05 -0.11057E-05 588 0.757E-03
30 F= -.14284180E+04 E0= -.14284340E+04 d E =-.606075E-03
curvature: -1.36 expect dE=-0.170E-02 dE for cont linesearch -0.678E-04
ZBRENT: increasing intervall
opt : 0.5664 next Energy= -1428.418158 (dE=-0.761E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841795662E+04 0.49435E-04 -0.94747E-02 890 0.521E-01 0.662E-02
DAV: 2 -0.142841811207E+04 -0.15545E-03 -0.19915E-03 1012 0.671E-02 0.436E-02
DAV: 3 -0.142841810176E+04 0.10303E-04 -0.52158E-05 988 0.144E-02 0.260E-02
DAV: 4 -0.142841810170E+04 0.60769E-07 -0.29567E-05 796 0.112E-02
31 F= -.14284181E+04 E0= -.14284341E+04 d E =-.704774E-03
curvature: -3.10 expect dE=-0.807E-02 dE for cont linesearch -0.611E-05
trial: gam= 1.20214 g(F)= 0.261E-02 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.197E+00)
search vector abs. value= 0.301E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841833079E+04 -0.22902E-03 -0.12232E-01 890 0.589E-01 0.741E-02
DAV: 2 -0.142841853693E+04 -0.20614E-03 -0.25875E-03 1004 0.759E-02 0.483E-02
DAV: 3 -0.142841852353E+04 0.13393E-04 -0.60614E-05 1020 0.159E-02 0.288E-02
DAV: 4 -0.142841852405E+04 -0.52077E-06 -0.36176E-05 836 0.121E-02
32 F= -.14284185E+04 E0= -.14284345E+04 d E =-.422351E-03
trial-energy change: -0.000422 1 .order -0.000376 -0.000466 -0.000286
step: 0.2915(harm= 0.5081) dis= 0.00157 next Energy= -1428.418598 (dE=-0.496E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841862092E+04 -0.97390E-04 -0.28607E-02 890 0.285E-01 0.368E-02
DAV: 2 -0.142841866973E+04 -0.48809E-04 -0.61241E-04 1004 0.370E-02 0.236E-02
DAV: 3 -0.142841866642E+04 0.33093E-05 -0.12236E-05 612 0.789E-03
33 F= -.14284187E+04 E0= -.14284346E+04 d E =-.564720E-03
curvature: -1.67 expect dE=-0.239E-02 dE for cont linesearch -0.981E-04
ZBRENT: increasing intervall
opt : 0.4811 next Energy= -1428.418896 (dE=-0.794E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841866237E+04 0.73618E-05 -0.11258E-01 890 0.565E-01 0.718E-02
DAV: 2 -0.142841884313E+04 -0.18076E-03 -0.23131E-03 1004 0.718E-02 0.467E-02
DAV: 3 -0.142841883170E+04 0.11430E-04 -0.57076E-05 1004 0.150E-02 0.274E-02
DAV: 4 -0.142841883245E+04 -0.74526E-06 -0.31702E-05 804 0.114E-02
34 F= -.14284188E+04 E0= -.14284348E+04 d E =-.730746E-03
curvature: -3.90 expect dE=-0.692E-02 dE for cont linesearch -0.549E-05
trial: gam= 0.39741 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.206E-03 (trialstep = 0.254E+00)
search vector abs. value= 0.669E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841911204E+04 -0.28034E-03 -0.48513E-02 890 0.376E-01 0.491E-02
DAV: 2 -0.142841920323E+04 -0.91189E-04 -0.11652E-03 1020 0.520E-02 0.327E-02
DAV: 3 -0.142841919465E+04 0.85789E-05 -0.30987E-05 836 0.119E-02
35 F= -.14284192E+04 E0= -.14284352E+04 d E =-.362200E-03
trial-energy change: -0.000362 1 .order -0.000353 -0.000471 -0.000234
step: 0.5035(harm= 0.5035) dis= 0.00113 next Energy= -1428.419300 (dE=-0.468E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841921167E+04 -0.84373E-05 -0.46187E-02 890 0.367E-01 0.505E-02
DAV: 2 -0.142841928872E+04 -0.77050E-04 -0.10412E-03 1028 0.494E-02 0.334E-02
DAV: 3 -0.142841928076E+04 0.79573E-05 -0.30881E-05 836 0.117E-02
36 F= -.14284193E+04 E0= -.14284354E+04 d E =-.448309E-03
curvature: -0.91 expect dE=-0.176E-02 dE for cont linesearch -0.285E-05
trial: gam= 1.31685 g(F)= 0.194E-02 g(S)= 0.000E+00 ort =-0.145E-03 (trialstep = 0.154E+00)
search vector abs. value= 0.132E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841945308E+04 -0.16436E-03 -0.32697E-02 890 0.306E-01 0.409E-02
DAV: 2 -0.142841950546E+04 -0.52387E-04 -0.67469E-04 1020 0.392E-02 0.271E-02
DAV: 3 -0.142841950120E+04 0.42593E-05 -0.17710E-05 676 0.915E-03
37 F= -.14284195E+04 E0= -.14284356E+04 d E =-.220447E-03
trial-energy change: -0.000220 1 .order -0.000223 -0.000270 -0.000177
step: 0.4505(harm= 0.4505) dis= 0.00149 next Energy= -1428.419674 (dE=-0.393E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841947767E+04 0.27796E-04 -0.12093E-01 890 0.589E-01 0.755E-02
DAV: 2 -0.142841967811E+04 -0.20045E-03 -0.25345E-03 1020 0.758E-02 0.509E-02
DAV: 3 -0.142841966175E+04 0.16363E-04 -0.69660E-05 1052 0.171E-02 0.303E-02
DAV: 4 -0.142841966123E+04 0.52575E-06 -0.37709E-05 900 0.124E-02
38 F= -.14284197E+04 E0= -.14284357E+04 d E =-.380468E-03
curvature: -1.70 expect dE=-0.373E-02 dE for cont linesearch -0.510E-05
trial: gam= 0.76665 g(F)= 0.220E-02 g(S)= 0.000E+00 ort =-0.199E-03 (trialstep = 0.214E+00)
search vector abs. value= 0.963E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841994194E+04 -0.28018E-03 -0.46255E-02 890 0.364E-01 0.477E-02
DAV: 2 -0.142842002145E+04 -0.79512E-04 -0.10415E-03 1020 0.494E-02 0.315E-02
DAV: 3 -0.142842001485E+04 0.65993E-05 -0.30843E-05 796 0.112E-02
39 F= -.14284200E+04 E0= -.14284360E+04 d E =-.353623E-03
trial-energy change: -0.000354 1 .order -0.000344 -0.000437 -0.000250
step: 0.4991(harm= 0.4991) dis= 0.00148 next Energy= -1428.420172 (dE=-0.511E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842002999E+04 -0.85450E-05 -0.81525E-02 890 0.484E-01 0.651E-02
DAV: 2 -0.142842015999E+04 -0.13000E-03 -0.17674E-03 1028 0.644E-02 0.430E-02
DAV: 3 -0.142842014880E+04 0.11193E-04 -0.59649E-05 1036 0.146E-02 0.250E-02
DAV: 4 -0.142842014728E+04 0.15259E-05 -0.22817E-05 628 0.106E-02
40 F= -.14284201E+04 E0= -.14284360E+04 d E =-.486050E-03
curvature: -1.17 expect dE=-0.245E-02 dE for cont linesearch -0.109E-04
trial: gam= 1.06778 g(F)= 0.209E-02 g(S)= 0.000E+00 ort =-0.299E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842036753E+04 -0.21873E-03 -0.54840E-02 890 0.398E-01 0.516E-02
DAV: 2 -0.142842046167E+04 -0.94138E-04 -0.12024E-03 1020 0.529E-02 0.343E-02
DAV: 3 -0.142842045460E+04 0.70624E-05 -0.33754E-05 844 0.120E-02
41 F= -.14284205E+04 E0= -.14284363E+04 d E =-.307327E-03
trial-energy change: -0.000307 1 .order -0.000301 -0.000371 -0.000231
step: 0.5567(harm= 0.5567) dis= 0.00193 next Energy= -1428.420640 (dE=-0.493E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842038123E+04 0.80439E-04 -0.14870E-01 890 0.655E-01 0.868E-02
DAV: 2 -0.142842061974E+04 -0.23852E-03 -0.31434E-03 1020 0.856E-02 0.578E-02
DAV: 3 -0.142842060205E+04 0.17691E-04 -0.99830E-05 1060 0.194E-02 0.343E-02
DAV: 4 -0.142842060187E+04 0.18552E-06 -0.49331E-05 868 0.142E-02
42 F= -.14284206E+04 E0= -.14284365E+04 d E =-.454590E-03
curvature: -1.96 expect dE=-0.476E-02 dE for cont linesearch -0.233E-04
trial: gam= 1.05458 g(F)= 0.243E-02 g(S)= 0.000E+00 ort =-0.385E-03 (trialstep = 0.225E+00)
search vector abs. value= 0.154E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842080914E+04 -0.20709E-03 -0.83624E-02 890 0.492E-01 0.637E-02
DAV: 2 -0.142842096250E+04 -0.15336E-03 -0.19221E-03 1028 0.661E-02 0.420E-02
DAV: 3 -0.142842095088E+04 0.11622E-04 -0.47989E-05 948 0.142E-02 0.253E-02
DAV: 4 -0.142842095004E+04 0.83311E-06 -0.28286E-05 764 0.111E-02
43 F= -.14284210E+04 E0= -.14284369E+04 d E =-.348178E-03
trial-energy change: -0.000348 1 .order -0.000316 -0.000455 -0.000177
step: 0.3674(harm= 0.3674) dis= 0.00148 next Energy= -1428.420974 (dE=-0.372E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842096644E+04 -0.15559E-04 -0.33868E-02 890 0.313E-01 0.408E-02
DAV: 2 -0.142842102881E+04 -0.62375E-04 -0.77974E-04 1028 0.421E-02 0.266E-02
DAV: 3 -0.142842102385E+04 0.49639E-05 -0.16819E-05 644 0.909E-03
44 F= -.14284210E+04 E0= -.14284370E+04 d E =-.421981E-03
curvature: -1.40 expect dE=-0.228E-02 dE for cont linesearch -0.243E-05
trial: gam= 0.49678 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.164E-03 (trialstep = 0.253E+00)
search vector abs. value= 0.560E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842128719E+04 -0.25838E-03 -0.39572E-02 890 0.339E-01 0.445E-02
DAV: 2 -0.142842135048E+04 -0.63291E-04 -0.84521E-04 1028 0.447E-02 0.293E-02
DAV: 3 -0.142842134427E+04 0.62063E-05 -0.24762E-05 732 0.104E-02
45 F= -.14284213E+04 E0= -.14284373E+04 d E =-.320425E-03
trial-energy change: -0.000320 1 .order -0.000324 -0.000433 -0.000216
step: 0.5061(harm= 0.5061) dis= 0.00130 next Energy= -1428.421456 (dE=-0.432E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842138689E+04 -0.36408E-04 -0.39346E-02 890 0.338E-01 0.454E-02
DAV: 2 -0.142842144798E+04 -0.61089E-04 -0.82364E-04 1036 0.442E-02 0.296E-02
DAV: 3 -0.142842144207E+04 0.59067E-05 -0.24449E-05 740 0.103E-02
46 F= -.14284214E+04 E0= -.14284374E+04 d E =-.418222E-03
curvature: -0.83 expect dE=-0.107E-02 dE for cont linesearch -0.775E-07
trial: gam= 0.92107 g(F)= 0.129E-02 g(S)= 0.000E+00 ort =-0.229E-04 (trialstep = 0.284E+00)
search vector abs. value= 0.600E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842162570E+04 -0.17772E-03 -0.52067E-02 890 0.387E-01 0.513E-02
DAV: 2 -0.142842170951E+04 -0.83815E-04 -0.11154E-03 1020 0.507E-02 0.334E-02
DAV: 3 -0.142842170174E+04 0.77674E-05 -0.31327E-05 828 0.118E-02
47 F= -.14284217E+04 E0= -.14284376E+04 d E =-.259676E-03
trial-energy change: -0.000260 1 .order -0.000264 -0.000360 -0.000169
step: 0.5327(harm= 0.5327) dis= 0.00149 next Energy= -1428.421781 (dE=-0.338E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842171323E+04 -0.37144E-05 -0.39986E-02 890 0.339E-01 0.464E-02
DAV: 2 -0.142842177468E+04 -0.61458E-04 -0.83657E-04 1020 0.440E-02 0.300E-02
DAV: 3 -0.142842176874E+04 0.59395E-05 -0.23868E-05 740 0.105E-02
48 F= -.14284218E+04 E0= -.14284376E+04 d E =-.326676E-03
curvature: -1.26 expect dE=-0.187E-02 dE for cont linesearch -0.302E-08
trial: gam= 1.04206 g(F)= 0.149E-02 g(S)= 0.000E+00 ort =-0.380E-05 (trialstep = 0.250E+00)
search vector abs. value= 0.800E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842197371E+04 -0.19903E-03 -0.53826E-02 890 0.394E-01 0.537E-02
DAV: 2 -0.142842206170E+04 -0.87989E-04 -0.11838E-03 1004 0.529E-02 0.338E-02
DAV: 3 -0.142842205461E+04 0.70887E-05 -0.36586E-05 916 0.119E-02
49 F= -.14284221E+04 E0= -.14284380E+04 d E =-.285867E-03
trial-energy change: -0.000286 1 .order -0.000288 -0.000372 -0.000205
step: 0.5581(harm= 0.5581) dis= 0.00164 next Energy= -1428.422184 (dE=-0.415E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842205004E+04 0.11657E-04 -0.81517E-02 890 0.485E-01 0.669E-02
DAV: 2 -0.142842218093E+04 -0.13088E-03 -0.17778E-03 1004 0.649E-02 0.422E-02
DAV: 3 -0.142842217031E+04 0.10615E-04 -0.57758E-05 1036 0.147E-02 0.245E-02
DAV: 4 -0.142842216995E+04 0.36660E-06 -0.23982E-05 668 0.104E-02
50 F= -.14284222E+04 E0= -.14284381E+04 d E =-.401200E-03
curvature: -1.50 expect dE=-0.235E-02 dE for cont linesearch -0.330E-05
trial: gam= 1.07937 g(F)= 0.156E-02 g(S)= 0.000E+00 ort =-0.133E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842233000E+04 -0.15969E-03 -0.60129E-02 890 0.415E-01 0.549E-02
DAV: 2 -0.142842243171E+04 -0.10171E-03 -0.13471E-03 1020 0.562E-02 0.363E-02
DAV: 3 -0.142842242255E+04 0.91582E-05 -0.39219E-05 884 0.129E-02
51 F= -.14284224E+04 E0= -.14284384E+04 d E =-.252604E-03
trial-energy change: -0.000253 1 .order -0.000247 -0.000334 -0.000159
step: 0.4498(harm= 0.4498) dis= 0.00148 next Energy= -1428.422489 (dE=-0.319E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842240838E+04 0.23325E-04 -0.49140E-02 890 0.375E-01 0.526E-02
DAV: 2 -0.142842248193E+04 -0.73547E-04 -0.10375E-03 1020 0.496E-02 0.345E-02
DAV: 3 -0.142842247519E+04 0.67418E-05 -0.35037E-05 868 0.117E-02
52 F= -.14284225E+04 E0= -.14284385E+04 d E =-.305242E-03
curvature: -1.68 expect dE=-0.269E-02 dE for cont linesearch -0.198E-05
trial: gam= 1.02473 g(F)= 0.160E-02 g(S)= 0.000E+00 ort =-0.112E-03 (trialstep = 0.236E+00)
search vector abs. value= 0.125E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842266564E+04 -0.18371E-03 -0.69065E-02 890 0.443E-01 0.585E-02
DAV: 2 -0.142842277078E+04 -0.10515E-03 -0.13916E-03 1020 0.565E-02 0.381E-02
DAV: 3 -0.142842276254E+04 0.82387E-05 -0.37788E-05 916 0.125E-02
53 F= -.14284228E+04 E0= -.14284388E+04 d E =-.287358E-03
trial-energy change: -0.000287 1 .order -0.000289 -0.000351 -0.000227
step: 0.6716(harm= 0.6716) dis= 0.00231 next Energy= -1428.422974 (dE=-0.499E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842262747E+04 0.14331E-03 -0.23606E-01 890 0.819E-01 0.106E-01
DAV: 2 -0.142842299455E+04 -0.36707E-03 -0.47740E-03 1012 0.104E-01 0.693E-02
DAV: 3 -0.142842296600E+04 0.28546E-04 -0.12856E-04 1092 0.229E-02 0.400E-02
DAV: 4 -0.142842296584E+04 0.16041E-06 -0.66968E-05 1004 0.166E-02
54 F= -.14284230E+04 E0= -.14284389E+04 d E =-.490652E-03
curvature: -2.82 expect dE=-0.634E-02 dE for cont linesearch -0.157E-04
trial: gam= 1.29000 g(F)= 0.225E-02 g(S)= 0.000E+00 ort =-0.264E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.224E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842318118E+04 -0.21518E-03 -0.73343E-02 890 0.456E-01 0.590E-02
DAV: 2 -0.142842330157E+04 -0.12038E-03 -0.15229E-03 1012 0.587E-02 0.381E-02
DAV: 3 -0.142842329308E+04 0.84922E-05 -0.38625E-05 892 0.131E-02
55 F= -.14284233E+04 E0= -.14284392E+04 d E =-.327237E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000327 1 .order -0.000301 -0.000344 -0.000259
step: 0.7221(harm= 0.7298) dis= 0.00332 next Energy= -1428.423661 (dE=-0.695E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842250227E+04 0.79929E-03 -0.65290E-01 890 0.136E+00 0.174E-01
DAV: 2 -0.142842353195E+04 -0.10297E-02 -0.13251E-02 1004 0.173E-01 0.114E-01
DAV: 3 -0.142842345579E+04 0.76156E-04 -0.35849E-04 1068 0.378E-02 0.649E-02
DAV: 4 -0.142842345383E+04 0.19641E-05 -0.15776E-04 1004 0.251E-02 0.169E-02
DAV: 5 -0.142842345446E+04 -0.63137E-06 -0.28563E-05 708 0.116E-02
56 F= -.14284235E+04 E0= -.14284395E+04 d E =-.488619E-03
curvature: -4.28 expect dE=-0.185E-01 dE for cont linesearch -0.163E-03
ZBRENT: interpolating
opt : 0.5099 next Energy= -1428.423553 (dE=-0.587E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842339459E+04 0.59233E-04 -0.10039E-01 890 0.534E-01 0.665E-02
DAV: 2 -0.142842354958E+04 -0.15498E-03 -0.20499E-03 1004 0.684E-02 0.442E-02
DAV: 3 -0.142842353605E+04 0.13523E-04 -0.56769E-05 1012 0.149E-02 0.254E-02
DAV: 4 -0.142842353500E+04 0.10526E-05 -0.25375E-05 708 0.103E-02
57 F= -.14284235E+04 E0= -.14284395E+04 d E =-.569160E-03
curvature: -2.57 expect dE=-0.505E-02 dE for cont linesearch -0.473E-05
trial: gam= 0.86040 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.203E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.189E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842373187E+04 -0.19582E-03 -0.11568E-01 890 0.574E-01 0.702E-02
DAV: 2 -0.142842392076E+04 -0.18889E-03 -0.24016E-03 972 0.737E-02 0.485E-02
DAV: 3 -0.142842390441E+04 0.16347E-04 -0.61712E-05 1036 0.161E-02 0.286E-02
DAV: 4 -0.142842390241E+04 0.20006E-05 -0.32845E-05 804 0.115E-02
58 F= -.14284239E+04 E0= -.14284399E+04 d E =-.367412E-03
trial-energy change: -0.000367 1 .order -0.000364 -0.000528 -0.000200
step: 0.3961(harm= 0.3961) dis= 0.00173 next Energy= -1428.423959 (dE=-0.424E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842392860E+04 -0.24184E-04 -0.42951E-02 890 0.350E-01 0.448E-02
DAV: 2 -0.142842400178E+04 -0.73186E-04 -0.90665E-04 1004 0.454E-02 0.303E-02
DAV: 3 -0.142842399611E+04 0.56772E-05 -0.20351E-05 724 0.103E-02
59 F= -.14284240E+04 E0= -.14284400E+04 d E =-.461106E-03
curvature: -1.74 expect dE=-0.268E-02 dE for cont linesearch -0.965E-05
ZBRENT: increasing intervall
opt : 0.6954 next Energy= -1428.423947 (dE=-0.412E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842364131E+04 0.36047E-03 -0.16989E-01 890 0.696E-01 0.888E-02
DAV: 2 -0.142842391307E+04 -0.27176E-03 -0.34652E-03 996 0.888E-02 0.602E-02
DAV: 3 -0.142842389197E+04 0.21106E-04 -0.92592E-05 1100 0.198E-02 0.355E-02
DAV: 4 -0.142842389111E+04 0.85427E-06 -0.50251E-05 884 0.140E-02
60 F= -.14284239E+04 E0= -.14284399E+04 d E =-.356113E-03
curvature: 8.83 expect dE= 0.494E-01 dE for cont linesearch 0.683E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4592 next Energy= -1428.424006 (dE=-0.471E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842385438E+04 0.37589E-04 -0.10604E-01 890 0.550E-01 0.670E-02
DAV: 2 -0.142842402349E+04 -0.16911E-03 -0.21914E-03 980 0.704E-02 0.465E-02
DAV: 3 -0.142842400777E+04 0.15720E-04 -0.57151E-05 1004 0.154E-02 0.273E-02
DAV: 4 -0.142842400586E+04 0.19048E-05 -0.29870E-05 740 0.109E-02
61 F= -.14284240E+04 E0= -.14284400E+04 d E =-.470865E-03
curvature: -0.13 expect dE=-0.280E-03 dE for cont linesearch -0.133E-06
trial: gam= 1.12234 g(F)= 0.212E-02 g(S)= 0.000E+00 ort = 0.138E-03 (trialstep = 0.208E+00)
search vector abs. value= 0.262E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842419702E+04 -0.18925E-03 -0.11766E-01 890 0.577E-01 0.713E-02
DAV: 2 -0.142842438610E+04 -0.18907E-03 -0.24238E-03 996 0.743E-02 0.474E-02
DAV: 3 -0.142842437079E+04 0.15306E-04 -0.59633E-05 1028 0.156E-02 0.276E-02
DAV: 4 -0.142842436988E+04 0.91116E-06 -0.31926E-05 796 0.115E-02
62 F= -.14284244E+04 E0= -.14284403E+04 d E =-.364015E-03
trial-energy change: -0.000364 1 .order -0.000351 -0.000474 -0.000228
step: 0.4011(harm= 0.4011) dis= 0.00214 next Energy= -1428.424463 (dE=-0.457E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842439667E+04 -0.25878E-04 -0.10189E-01 890 0.537E-01 0.686E-02
DAV: 2 -0.142842456541E+04 -0.16874E-03 -0.21223E-03 1012 0.696E-02 0.447E-02
DAV: 3 -0.142842455338E+04 0.12032E-04 -0.51137E-05 988 0.150E-02 0.264E-02
DAV: 4 -0.142842455369E+04 -0.31575E-06 -0.29748E-05 780 0.111E-02
63 F= -.14284246E+04 E0= -.14284405E+04 d E =-.547829E-03
curvature: -2.31 expect dE=-0.298E-02 dE for cont linesearch -0.117E-04
ZBRENT: extrapolating
opt : 0.4975 next Energy= -1428.424571 (dE=-0.565E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842454992E+04 0.34612E-05 -0.25490E-02 890 0.268E-01 0.351E-02
DAV: 2 -0.142842459309E+04 -0.43175E-04 -0.53648E-04 1012 0.351E-02 0.226E-02
DAV: 3 -0.142842459012E+04 0.29695E-05 -0.11137E-05 580 0.768E-03
64 F= -.14284246E+04 E0= -.14284405E+04 d E =-.584257E-03
curvature: -3.46 expect dE=-0.607E-02 dE for cont linesearch -0.614E-05
trial: gam= 0.72955 g(F)= 0.176E-02 g(S)= 0.000E+00 ort = 0.216E-03 (trialstep = 0.266E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842479376E+04 -0.20067E-03 -0.11578E-01 890 0.572E-01 0.740E-02
DAV: 2 -0.142842497434E+04 -0.18058E-03 -0.23791E-03 1020 0.741E-02 0.490E-02
DAV: 3 -0.142842495954E+04 0.14801E-04 -0.66399E-05 1044 0.164E-02 0.285E-02
DAV: 4 -0.142842495952E+04 0.20074E-07 -0.36346E-05 844 0.121E-02
65 F= -.14284250E+04 E0= -.14284409E+04 d E =-.369398E-03
trial-energy change: -0.000369 1 .order -0.000344 -0.000509 -0.000178
step: 0.4094(harm= 0.4094) dis= 0.00167 next Energy= -1428.424982 (dE=-0.392E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842499113E+04 -0.31586E-04 -0.34145E-02 890 0.310E-01 0.405E-02
DAV: 2 -0.142842504848E+04 -0.57354E-04 -0.72689E-04 1028 0.410E-02 0.267E-02
DAV: 3 -0.142842504373E+04 0.47441E-05 -0.16357E-05 628 0.924E-03
66 F= -.14284250E+04 E0= -.14284409E+04 d E =-.453613E-03
curvature: -1.71 expect dE=-0.202E-02 dE for cont linesearch -0.122E-04
ZBRENT: increasing intervall
opt : 0.6963 next Energy= -1428.425045 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842478050E+04 0.26798E-03 -0.13453E-01 890 0.617E-01 0.802E-02
DAV: 2 -0.142842498830E+04 -0.20780E-03 -0.27461E-03 1028 0.797E-02 0.529E-02
DAV: 3 -0.142842497139E+04 0.16910E-04 -0.76839E-05 1060 0.176E-02 0.308E-02
DAV: 4 -0.142842497138E+04 0.17943E-07 -0.42201E-05 868 0.131E-02
67 F= -.14284250E+04 E0= -.14284408E+04 d E =-.381254E-03
curvature: -0.15 expect dE=-0.630E-03 dE for cont linesearch -0.977E-05
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4807 next Energy= -1428.425056 (dE=-0.466E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842495051E+04 0.20880E-04 -0.76098E-02 890 0.464E-01 0.577E-02
DAV: 2 -0.142842506810E+04 -0.11758E-03 -0.15730E-03 1004 0.602E-02 0.390E-02
DAV: 3 -0.142842505677E+04 0.11323E-04 -0.42423E-05 932 0.130E-02 0.225E-02
DAV: 4 -0.142842505568E+04 0.10918E-05 -0.22339E-05 620 0.949E-03
68 F= -.14284251E+04 E0= -.14284409E+04 d E =-.465561E-03
curvature: -0.19 expect dE=-0.314E-03 dE for cont linesearch -0.223E-06
trial: gam= 1.07521 g(F)= 0.170E-02 g(S)= 0.000E+00 ort = 0.139E-03 (trialstep = 0.241E+00)
search vector abs. value= 0.205E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842522118E+04 -0.16441E-03 -0.12210E-01 890 0.587E-01 0.728E-02
DAV: 2 -0.142842541433E+04 -0.19314E-03 -0.25025E-03 996 0.752E-02 0.487E-02
DAV: 3 -0.142842539847E+04 0.15854E-04 -0.61276E-05 1044 0.161E-02 0.285E-02
DAV: 4 -0.142842539820E+04 0.27269E-06 -0.36176E-05 860 0.118E-02
69 F= -.14284254E+04 E0= -.14284413E+04 d E =-.342517E-03
trial-energy change: -0.000343 1 .order -0.000332 -0.000445 -0.000220
step: 0.4759(harm= 0.4759) dis= 0.00219 next Energy= -1428.425495 (dE=-0.439E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842541363E+04 -0.15159E-04 -0.11629E-01 890 0.572E-01 0.732E-02
DAV: 2 -0.142842560406E+04 -0.19043E-03 -0.24220E-03 1004 0.740E-02 0.482E-02
DAV: 3 -0.142842558989E+04 0.14173E-04 -0.58279E-05 1004 0.163E-02 0.286E-02
DAV: 4 -0.142842559065E+04 -0.76673E-06 -0.37006E-05 844 0.119E-02
70 F= -.14284256E+04 E0= -.14284415E+04 d E =-.534971E-03
curvature: -2.64 expect dE=-0.390E-02 dE for cont linesearch -0.136E-04
ZBRENT: increasing intervall
opt : 0.9451 next Energy= -1428.425468 (dE=-0.412E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842486756E+04 0.72233E-03 -0.46405E-01 890 0.114E+00 0.145E-01
DAV: 2 -0.142842562328E+04 -0.75572E-03 -0.96388E-03 1004 0.147E-01 0.958E-02
DAV: 3 -0.142842556617E+04 0.57103E-04 -0.23582E-04 1076 0.322E-02 0.567E-02
DAV: 4 -0.142842556757E+04 -0.13944E-05 -0.14074E-04 1004 0.232E-02 0.154E-02
DAV: 5 -0.142842556712E+04 0.45096E-06 -0.21914E-05 676 0.108E-02
71 F= -.14284256E+04 E0= -.14284415E+04 d E =-.511432E-03
curvature: 23.89 expect dE= 0.117E+00 dE for cont linesearch 0.612E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6210 next Energy= -1428.425614 (dE=-0.559E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842532332E+04 0.24425E-03 -0.22068E-01 890 0.788E-01 0.986E-02
DAV: 2 -0.142842567094E+04 -0.34762E-03 -0.45283E-03 996 0.101E-01 0.658E-02
DAV: 3 -0.142842564243E+04 0.28506E-04 -0.11443E-04 1076 0.220E-02 0.386E-02
DAV: 4 -0.142842564166E+04 0.77122E-06 -0.65077E-05 980 0.158E-02
72 F= -.14284256E+04 E0= -.14284416E+04 d E =-.585978E-03
curvature: -0.92 expect dE=-0.200E-02 dE for cont linesearch -0.101E-04
ZBRENT: bisectioning
opt : 0.7830 next Energy= -1428.425732 (dE=-0.676E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842555965E+04 0.82779E-04 -0.54813E-02 890 0.393E-01 0.478E-02
DAV: 2 -0.142842564441E+04 -0.84758E-04 -0.11168E-03 988 0.502E-02 0.324E-02
DAV: 3 -0.142842563670E+04 0.77082E-05 -0.25505E-05 772 0.106E-02
73 F= -.14284256E+04 E0= -.14284416E+04 d E =-.581020E-03
curvature: -8.25 expect dE=-0.267E-01 dE for cont linesearch -0.178E-04
trial: gam= 1.89788 g(F)= 0.324E-02 g(S)= 0.000E+00 ort =-0.210E-03 (trialstep = 0.940E-01)
search vector abs. value= 0.763E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842577050E+04 -0.12609E-03 -0.70235E-02 890 0.444E-01 0.582E-02
DAV: 2 -0.142842587873E+04 -0.10823E-03 -0.14142E-03 980 0.564E-02 0.374E-02
DAV: 3 -0.142842587139E+04 0.73410E-05 -0.34385E-05 868 0.121E-02
74 F= -.14284259E+04 E0= -.14284418E+04 d E =-.234684E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000235 1 .order -0.000237 -0.000267 -0.000206
step: 0.3758(harm= 0.4146) dis= 0.00346 next Energy= -1428.426225 (dE=-0.589E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842526612E+04 0.61261E-03 -0.63624E-01 890 0.134E+00 0.171E-01
DAV: 2 -0.142842628835E+04 -0.10222E-02 -0.13094E-02 972 0.171E-01 0.111E-01
DAV: 3 -0.142842621637E+04 0.71974E-04 -0.31347E-04 1076 0.362E-02 0.648E-02
DAV: 4 -0.142842621980E+04 -0.34284E-05 -0.17477E-04 1012 0.262E-02 0.167E-02
DAV: 5 -0.142842621989E+04 -0.87064E-07 -0.29739E-05 724 0.118E-02
75 F= -.14284262E+04 E0= -.14284422E+04 d E =-.583185E-03
curvature: -5.49 expect dE=-0.158E-01 dE for cont linesearch -0.710E-06
trial: gam= 0.54832 g(F)= 0.288E-02 g(S)= 0.000E+00 ort = 0.993E-04 (trialstep = 0.150E+00)
search vector abs. value= 0.259E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842650935E+04 -0.28955E-03 -0.63124E-02 890 0.423E-01 0.542E-02
DAV: 2 -0.142842661807E+04 -0.10872E-03 -0.13575E-03 1020 0.555E-02 0.351E-02
DAV: 3 -0.142842661020E+04 0.78778E-05 -0.32350E-05 852 0.122E-02
76 F= -.14284266E+04 E0= -.14284425E+04 d E =-.390308E-03
trial-energy change: -0.000390 1 .order -0.000384 -0.000441 -0.000327
step: 0.5835(harm= 0.5835) dis= 0.00313 next Energy= -1428.427076 (dE=-0.856E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842622569E+04 0.39238E-03 -0.52030E-01 890 0.121E+00 0.157E-01
DAV: 2 -0.142842707183E+04 -0.84614E-03 -0.10943E-02 1012 0.158E-01 0.102E-01
DAV: 3 -0.142842700439E+04 0.67440E-04 -0.29864E-04 1084 0.353E-02 0.596E-02
DAV: 4 -0.142842700122E+04 0.31761E-05 -0.14666E-04 1012 0.255E-02 0.163E-02
DAV: 5 -0.142842700059E+04 0.63227E-06 -0.29487E-05 764 0.127E-02
77 F= -.14284270E+04 E0= -.14284426E+04 d E =-.780698E-03
curvature: -2.58 expect dE=-0.740E-02 dE for cont linesearch -0.162E-04
trial: gam= 1.27735 g(F)= 0.287E-02 g(S)= 0.000E+00 ort =-0.404E-03 (trialstep = 0.139E+00)
search vector abs. value= 0.442E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842714541E+04 -0.14419E-03 -0.90171E-02 890 0.505E-01 0.642E-02
DAV: 2 -0.142842729744E+04 -0.15203E-03 -0.18893E-03 996 0.651E-02 0.419E-02
DAV: 3 -0.142842728661E+04 0.10837E-04 -0.42824E-05 948 0.141E-02 0.246E-02
DAV: 4 -0.142842728657E+04 0.37100E-07 -0.25304E-05 724 0.106E-02
78 F= -.14284273E+04 E0= -.14284429E+04 d E =-.285984E-03
trial-energy change: -0.000286 1 .order -0.000269 -0.000327 -0.000211
step: 0.3927(harm= 0.3927) dis= 0.00269 next Energy= -1428.427462 (dE=-0.462E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842709018E+04 0.19643E-03 -0.29913E-01 890 0.918E-01 0.117E-01
DAV: 2 -0.142842758940E+04 -0.49922E-03 -0.62690E-03 988 0.119E-01 0.766E-02
DAV: 3 -0.142842755275E+04 0.36653E-04 -0.15103E-04 1084 0.259E-02 0.452E-02
DAV: 4 -0.142842755373E+04 -0.98599E-06 -0.84579E-05 988 0.180E-02
79 F= -.14284276E+04 E0= -.14284431E+04 d E =-.553146E-03
curvature: -3.69 expect dE=-0.100E-01 dE for cont linesearch -0.681E-06
trial: gam= 0.47943 g(F)= 0.272E-02 g(S)= 0.000E+00 ort =-0.903E-04 (trialstep = 0.190E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842791168E+04 -0.35893E-03 -0.48618E-02 890 0.373E-01 0.503E-02
DAV: 2 -0.142842799562E+04 -0.83945E-04 -0.11031E-03 1020 0.510E-02 0.327E-02
DAV: 3 -0.142842798784E+04 0.77816E-05 -0.33341E-05 868 0.122E-02
80 F= -.14284280E+04 E0= -.14284436E+04 d E =-.434110E-03
trial-energy change: -0.000434 1 .order -0.000416 -0.000509 -0.000322
step: 0.5173(harm= 0.5173) dis= 0.00169 next Energy= -1428.428247 (dE=-0.693E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842798133E+04 0.14298E-04 -0.14232E-01 890 0.639E-01 0.872E-02
DAV: 2 -0.142842820863E+04 -0.22731E-03 -0.31170E-03 1028 0.861E-02 0.567E-02
DAV: 3 -0.142842818616E+04 0.22475E-04 -0.10684E-04 1068 0.203E-02 0.329E-02
DAV: 4 -0.142842818402E+04 0.21335E-05 -0.44500E-05 948 0.135E-02
81 F= -.14284282E+04 E0= -.14284440E+04 d E =-.630291E-03
curvature: -1.23 expect dE=-0.304E-02 dE for cont linesearch -0.351E-04
ZBRENT: interpolating
opt : 0.4314 next Energy= -1428.428210 (dE=-0.656E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842818544E+04 0.71876E-06 -0.97723E-03 890 0.168E-01 0.210E-02
DAV: 2 -0.142842820055E+04 -0.15116E-04 -0.21753E-04 1020 0.228E-02 0.143E-02
DAV: 3 -0.142842819858E+04 0.19741E-05 -0.66322E-06 508 0.525E-03
82 F= -.14284282E+04 E0= -.14284440E+04 d E =-.644848E-03
curvature: -0.91 expect dE=-0.143E-02 dE for cont linesearch -0.551E-06
trial: gam= 0.68404 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.880E-04 (trialstep = 0.238E+00)
search vector abs. value= 0.767E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842840990E+04 -0.20935E-03 -0.45014E-02 890 0.360E-01 0.457E-02
DAV: 2 -0.142842849100E+04 -0.81098E-04 -0.10391E-03 1012 0.493E-02 0.308E-02
DAV: 3 -0.142842848273E+04 0.82718E-05 -0.27044E-05 788 0.112E-02
83 F= -.14284285E+04 E0= -.14284443E+04 d E =-.284148E-03
trial-energy change: -0.000284 1 .order -0.000289 -0.000388 -0.000189
step: 0.4634(harm= 0.4634) dis= 0.00130 next Energy= -1428.428576 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842850248E+04 -0.11479E-04 -0.39475E-02 890 0.337E-01 0.472E-02
DAV: 2 -0.142842856498E+04 -0.62499E-04 -0.85069E-04 1020 0.450E-02 0.306E-02
DAV: 3 -0.142842855875E+04 0.62252E-05 -0.24967E-05 772 0.106E-02
84 F= -.14284286E+04 E0= -.14284443E+04 d E =-.360172E-03
curvature: -1.09 expect dE=-0.138E-02 dE for cont linesearch -0.153E-06
trial: gam= 0.83132 g(F)= 0.127E-02 g(S)= 0.000E+00 ort =-0.328E-04 (trialstep = 0.283E+00)
search vector abs. value= 0.651E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842874063E+04 -0.17565E-03 -0.54064E-02 890 0.393E-01 0.522E-02
DAV: 2 -0.142842882946E+04 -0.88826E-04 -0.11578E-03 1020 0.518E-02 0.341E-02
DAV: 3 -0.142842882242E+04 0.70416E-05 -0.32071E-05 836 0.119E-02
85 F= -.14284288E+04 E0= -.14284445E+04 d E =-.263665E-03
trial-energy change: -0.000264 1 .order -0.000267 -0.000351 -0.000184
step: 0.5941(harm= 0.5941) dis= 0.00152 next Energy= -1428.428927 (dE=-0.368E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842881999E+04 0.94674E-05 -0.64956E-02 890 0.431E-01 0.578E-02
DAV: 2 -0.142842892494E+04 -0.10495E-03 -0.13727E-03 1020 0.563E-02 0.377E-02
DAV: 3 -0.142842891663E+04 0.83066E-05 -0.39118E-05 916 0.130E-02
86 F= -.14284289E+04 E0= -.14284446E+04 d E =-.357882E-03
curvature: -1.56 expect dE=-0.254E-02 dE for cont linesearch -0.563E-07
trial: gam= 1.18718 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.153E-04 (trialstep = 0.209E+00)
search vector abs. value= 0.108E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842911574E+04 -0.19079E-03 -0.50744E-02 890 0.378E-01 0.516E-02
DAV: 2 -0.142842919781E+04 -0.82075E-04 -0.10801E-03 1004 0.498E-02 0.329E-02
DAV: 3 -0.142842919168E+04 0.61284E-05 -0.32086E-05 860 0.111E-02
87 F= -.14284292E+04 E0= -.14284448E+04 d E =-.275048E-03
trial-energy change: -0.000275 1 .order -0.000273 -0.000336 -0.000210
step: 0.5577(harm= 0.5577) dis= 0.00194 next Energy= -1428.429365 (dE=-0.449E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842913308E+04 0.64731E-04 -0.14197E-01 890 0.633E-01 0.843E-02
DAV: 2 -0.142842936836E+04 -0.23528E-03 -0.30496E-03 1004 0.833E-02 0.542E-02
DAV: 3 -0.142842935055E+04 0.17809E-04 -0.87665E-05 1060 0.181E-02 0.312E-02
DAV: 4 -0.142842935159E+04 -0.10439E-05 -0.37097E-05 828 0.121E-02
88 F= -.14284294E+04 E0= -.14284450E+04 d E =-.434958E-03
curvature: -1.87 expect dE=-0.300E-02 dE for cont linesearch -0.108E-04
trial: gam= 1.05717 g(F)= 0.161E-02 g(S)= 0.000E+00 ort =-0.249E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842950186E+04 -0.15131E-03 -0.72911E-02 890 0.452E-01 0.583E-02
DAV: 2 -0.142842962880E+04 -0.12694E-03 -0.15922E-03 1004 0.599E-02 0.384E-02
DAV: 3 -0.142842961959E+04 0.92062E-05 -0.39600E-05 932 0.132E-02
89 F= -.14284296E+04 E0= -.14284453E+04 d E =-.268001E-03
trial-energy change: -0.000268 1 .order -0.000250 -0.000307 -0.000193
step: 0.6163(harm= 0.6163) dis= 0.00254 next Energy= -1428.429766 (dE=-0.414E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842941551E+04 0.21329E-03 -0.20678E-01 890 0.762E-01 0.100E-01
DAV: 2 -0.142842975347E+04 -0.33796E-03 -0.43787E-03 1004 0.995E-02 0.658E-02
DAV: 3 -0.142842972910E+04 0.24367E-04 -0.12131E-04 1092 0.219E-02 0.385E-02
DAV: 4 -0.142842973122E+04 -0.21183E-05 -0.62099E-05 932 0.155E-02
90 F= -.14284297E+04 E0= -.14284455E+04 d E =-.379625E-03
curvature: -3.01 expect dE=-0.736E-02 dE for cont linesearch -0.568E-04
ZBRENT: interpolating
opt : 0.4726 next Energy= -1428.429767 (dE=-0.415E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842969958E+04 0.29519E-04 -0.28331E-02 890 0.282E-01 0.344E-02
DAV: 2 -0.142842974523E+04 -0.45651E-04 -0.60366E-04 996 0.369E-02 0.235E-02
DAV: 3 -0.142842974080E+04 0.44310E-05 -0.14148E-05 644 0.772E-03
91 F= -.14284297E+04 E0= -.14284455E+04 d E =-.389209E-03
curvature: -1.89 expect dE=-0.290E-02 dE for cont linesearch -0.240E-05
trial: gam= 0.75412 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.278E+00)
search vector abs. value= 0.919E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842994120E+04 -0.19597E-03 -0.78495E-02 890 0.470E-01 0.587E-02
DAV: 2 -0.142843008716E+04 -0.14596E-03 -0.18199E-03 1004 0.641E-02 0.391E-02
DAV: 3 -0.142843007541E+04 0.11750E-04 -0.46485E-05 964 0.138E-02 0.235E-02
DAV: 4 -0.142843007472E+04 0.69168E-06 -0.25025E-05 700 0.103E-02
92 F= -.14284301E+04 E0= -.14284458E+04 d E =-.333923E-03
trial-energy change: -0.000334 1 .order -0.000322 -0.000452 -0.000192
step: 0.4826(harm= 0.4826) dis= 0.00169 next Energy= -1428.430134 (dE=-0.393E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843009841E+04 -0.22991E-04 -0.42694E-02 890 0.346E-01 0.459E-02
DAV: 2 -0.142843017625E+04 -0.77847E-04 -0.97422E-04 1012 0.470E-02 0.297E-02
DAV: 3 -0.142843017044E+04 0.58162E-05 -0.24164E-05 788 0.105E-02
93 F= -.14284302E+04 E0= -.14284459E+04 d E =-.429637E-03
curvature: -1.36 expect dE=-0.148E-02 dE for cont linesearch -0.535E-05
trial: gam= 0.73868 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.190E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.638E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843032823E+04 -0.15197E-03 -0.71589E-02 890 0.448E-01 0.588E-02
DAV: 2 -0.142843045170E+04 -0.12347E-03 -0.15870E-03 1004 0.594E-02 0.392E-02
DAV: 3 -0.142843044188E+04 0.98172E-05 -0.41112E-05 948 0.131E-02
94 F= -.14284304E+04 E0= -.14284462E+04 d E =-.271442E-03
trial-energy change: -0.000271 1 .order -0.000273 -0.000391 -0.000156
step: 0.5290(harm= 0.5290) dis= 0.00153 next Energy= -1428.430495 (dE=-0.325E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843044579E+04 0.59025E-05 -0.30903E-02 890 0.294E-01 0.405E-02
DAV: 2 -0.142843049488E+04 -0.49089E-04 -0.65268E-04 1004 0.383E-02 0.265E-02
DAV: 3 -0.142843049112E+04 0.37601E-05 -0.17555E-05 716 0.868E-03
95 F= -.14284305E+04 E0= -.14284462E+04 d E =-.320686E-03
curvature: -1.37 expect dE=-0.186E-02 dE for cont linesearch -0.329E-07
trial: gam= 1.39138 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.124E-04 (trialstep = 0.168E+00)
search vector abs. value= 0.137E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843062376E+04 -0.12888E-03 -0.42730E-02 890 0.344E-01 0.443E-02
DAV: 2 -0.142843069469E+04 -0.70934E-04 -0.89695E-04 996 0.442E-02 0.287E-02
DAV: 3 -0.142843069045E+04 0.42409E-05 -0.20194E-05 748 0.919E-03
96 F= -.14284307E+04 E0= -.14284464E+04 d E =-.199330E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000199 1 .order -0.000201 -0.000229 -0.000174
step: 0.6700(harm= 0.6899) dis= 0.00291 next Energy= -1428.430963 (dE=-0.472E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843033285E+04 0.36184E-03 -0.38659E-01 890 0.103E+00 0.130E-01
DAV: 2 -0.142843099370E+04 -0.66085E-03 -0.82513E-03 996 0.134E-01 0.853E-02
DAV: 3 -0.142843095188E+04 0.41812E-04 -0.19354E-04 1076 0.274E-02 0.500E-02
DAV: 4 -0.142843095608E+04 -0.41938E-05 -0.10459E-04 988 0.207E-02 0.132E-02
DAV: 5 -0.142843095637E+04 -0.29110E-06 -0.18132E-05 676 0.934E-03
97 F= -.14284310E+04 E0= -.14284467E+04 d E =-.465246E-03
curvature: -3.46 expect dE=-0.722E-02 dE for cont linesearch -0.708E-06
trial: gam= 1.29159 g(F)= 0.209E-02 g(S)= 0.000E+00 ort =-0.530E-04 (trialstep = 0.148E+00)
search vector abs. value= 0.249E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843111603E+04 -0.15995E-03 -0.62936E-02 890 0.416E-01 0.525E-02
DAV: 2 -0.142843122912E+04 -0.11309E-03 -0.13832E-03 996 0.546E-02 0.338E-02
DAV: 3 -0.142843122250E+04 0.66141E-05 -0.28892E-05 828 0.109E-02
98 F= -.14284312E+04 E0= -.14284470E+04 d E =-.266135E-03
trial-energy change: -0.000266 1 .order -0.000261 -0.000299 -0.000223
step: 0.5835(harm= 0.5835) dis= 0.00344 next Energy= -1428.431546 (dE=-0.589E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843060418E+04 0.62494E-03 -0.54052E-01 890 0.122E+00 0.155E-01
DAV: 2 -0.142843152660E+04 -0.92242E-03 -0.11608E-02 996 0.159E-01 0.100E-01
DAV: 3 -0.142843146860E+04 0.57998E-04 -0.28245E-04 1068 0.322E-02 0.586E-02
DAV: 4 -0.142843147365E+04 -0.50544E-05 -0.13839E-04 988 0.240E-02 0.157E-02
DAV: 5 -0.142843147397E+04 -0.32199E-06 -0.25899E-05 772 0.114E-02
99 F= -.14284315E+04 E0= -.14284471E+04 d E =-.517605E-03
curvature: -3.59 expect dE=-0.983E-02 dE for cont linesearch -0.268E-04
ZBRENT: interpolating
opt : 0.4867 next Energy= -1428.431495 (dE=-0.538E-03)
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843144883E+04 0.24827E-04 -0.26751E-02 890 0.271E-01 0.335E-02
DAV: 2 -0.142843149226E+04 -0.43439E-04 -0.57346E-04 996 0.356E-02 0.224E-02
DAV: 3 -0.142843148838E+04 0.38852E-05 -0.13369E-05 628 0.736E-03
100 F= -.14284315E+04 E0= -.14284471E+04 d E =-.532010E-03
curvature: -2.79 expect dE=-0.529E-02 dE for cont linesearch -0.151E-06
trial: gam= 0.87969 g(F)= 0.189E-02 g(S)= 0.000E+00 ort = 0.367E-04 (trialstep = 0.216E+00)
search vector abs. value= 0.212E-01