Stage_1/0.005_-e3 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 0.396386449963E+04 0.39639E+04 -0.29045E+05 890 0.112E+03
DAV: 2 -0.106332546068E+04 -0.50272E+04 -0.48593E+04 1164 0.299E+02
DAV: 3 -0.152823538274E+04 -0.46491E+03 -0.46021E+03 1028 0.968E+01
DAV: 4 -0.153981351646E+04 -0.11578E+02 -0.11531E+02 1084 0.165E+01
DAV: 5 -0.154019551443E+04 -0.38200E+00 -0.38143E+00 1084 0.276E+00 0.630E+01
DAV: 6 -0.144846787849E+04 0.91728E+02 -0.17563E+02 988 0.198E+01 0.343E+01
DAV: 7 -0.143020323407E+04 0.18265E+02 -0.49531E+01 1052 0.115E+01 0.160E+01
DAV: 8 -0.142843037358E+04 0.17729E+01 -0.10543E+01 1028 0.498E+00 0.585E+00
DAV: 9 -0.142837927577E+04 0.51098E-01 -0.12761E+00 1036 0.237E+00 0.194E+00
DAV: 10 -0.142837800612E+04 0.12696E-02 -0.33820E-01 980 0.114E+00 0.628E-01
DAV: 11 -0.142838490422E+04 -0.68981E-02 -0.62040E-02 1020 0.463E-01 0.349E-01
DAV: 12 -0.142838636525E+04 -0.14610E-02 -0.94386E-03 988 0.232E-01 0.207E-01
DAV: 13 -0.142838519959E+04 0.11657E-02 -0.41808E-03 1020 0.186E-01 0.115E-01
DAV: 14 -0.142838357296E+04 0.16266E-02 -0.25052E-03 1020 0.138E-01 0.635E-02
DAV: 15 -0.142838302437E+04 0.54858E-03 -0.12269E-03 1044 0.837E-02 0.391E-02
DAV: 16 -0.142838285383E+04 0.17054E-03 -0.23333E-04 1084 0.415E-02 0.241E-02
DAV: 17 -0.142838278641E+04 0.67419E-04 -0.38988E-05 1012 0.266E-02 0.125E-02
DAV: 18 -0.142838274736E+04 0.39050E-04 -0.14138E-05 876 0.263E-02 0.752E-03
DAV: 19 -0.142838273153E+04 0.15827E-04 -0.47902E-05 1036 0.221E-02 0.628E-03
DAV: 20 -0.142838272518E+04 0.63524E-05 -0.22907E-05 828 0.130E-02
1 F= -.14283827E+04 E0= -.14283991E+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)= 0.123E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142819727857E+04 0.18545E+00 -0.22054E+01 908 0.787E+00 0.134E+00
DAV: 2 -0.142825512932E+04 -0.57851E-01 -0.82414E-01 1076 0.131E+00 0.830E-01
DAV: 3 -0.142824508332E+04 0.10046E-01 -0.24691E-02 1036 0.308E-01 0.515E-01
DAV: 4 -0.142824235280E+04 0.27305E-02 -0.14971E-02 1020 0.235E-01 0.190E-01
DAV: 5 -0.142824236400E+04 -0.11197E-04 -0.32786E-03 1036 0.111E-01 0.942E-02
DAV: 6 -0.142824233619E+04 0.27809E-04 -0.59609E-04 1036 0.454E-02 0.422E-02
DAV: 7 -0.142824230551E+04 0.30676E-04 -0.11800E-04 996 0.216E-02 0.222E-02
DAV: 8 -0.142824229500E+04 0.10517E-04 -0.25663E-05 796 0.118E-02 0.775E-03
DAV: 9 -0.142824229058E+04 0.44152E-05 -0.63607E-06 612 0.690E-03
2 F= -.14282423E+04 E0= -.14282585E+04 d E =0.140435E+00
trial-energy change: 0.140435 1 .order 0.135964 -0.122743 0.394672
step: 0.2281(harm= 0.2372) dis= 0.00355 next Energy= -1428.396671 (dE=-0.139E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142837113536E+04 -0.12884E+00 -0.13161E+01 898 0.608E+00 0.104E+00
DAV: 2 -0.142840393611E+04 -0.32801E-01 -0.46661E-01 1084 0.989E-01 0.627E-01
DAV: 3 -0.142839802158E+04 0.59145E-02 -0.14692E-02 1020 0.237E-01 0.370E-01
DAV: 4 -0.142839662682E+04 0.13948E-02 -0.83455E-03 1028 0.175E-01 0.130E-01
DAV: 5 -0.142839666122E+04 -0.34401E-04 -0.17191E-03 1036 0.789E-02 0.666E-02
DAV: 6 -0.142839665160E+04 0.96163E-05 -0.28604E-04 1028 0.315E-02 0.308E-02
DAV: 7 -0.142839663696E+04 0.14636E-04 -0.59353E-05 988 0.151E-02 0.156E-02
DAV: 8 -0.142839663391E+04 0.30587E-05 -0.13159E-05 644 0.815E-03
3 F= -.14283966E+04 E0= -.14284127E+04 d E =-.139087E-01
curvature: -0.12 expect dE=-0.589E-02 dE for cont linesearch -0.207E-07
trial: gam= 0.40365 g(F)= 0.497E-01 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.846E+00)
search vector abs. value= 0.698E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840176516E+04 -0.51282E-02 -0.47437E+00 890 0.375E+00 0.604E-01
DAV: 2 -0.142841161506E+04 -0.98499E-02 -0.13767E-01 1012 0.566E-01 0.409E-01
DAV: 3 -0.142840988033E+04 0.17347E-02 -0.51277E-03 1028 0.154E-01 0.258E-01
DAV: 4 -0.142840960168E+04 0.27865E-03 -0.41205E-03 1012 0.116E-01 0.958E-02
DAV: 5 -0.142840960877E+04 -0.70924E-05 -0.56260E-04 1036 0.475E-02 0.462E-02
DAV: 6 -0.142840960395E+04 0.48221E-05 -0.15050E-04 1028 0.219E-02 0.236E-02
DAV: 7 -0.142840959795E+04 0.60044E-05 -0.24125E-05 732 0.106E-02
4 F= -.14284096E+04 E0= -.14284257E+04 d E =-.129640E-01
trial-energy change: -0.012964 1 .order -0.013050 -0.042071 0.015971
step: 0.6114(harm= 0.6129) dis= 0.00598 next Energy= -1428.411811 (dE=-0.152E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841117424E+04 -0.15703E-02 -0.36293E-01 900 0.104E+00 0.165E-01
DAV: 2 -0.142841194098E+04 -0.76674E-03 -0.10385E-02 1020 0.156E-01 0.113E-01
DAV: 3 -0.142841181329E+04 0.12769E-03 -0.37640E-04 1028 0.418E-02 0.716E-02
DAV: 4 -0.142841179453E+04 0.18761E-04 -0.31437E-04 1012 0.318E-02 0.258E-02
DAV: 5 -0.142841179598E+04 -0.14538E-05 -0.41283E-05 852 0.130E-02
5 F= -.14284118E+04 E0= -.14284279E+04 d E =-.151621E-01
curvature: -0.43 expect dE=-0.190E-01 dE for cont linesearch -0.237E-06
trial: gam= 0.88649 g(F)= 0.441E-01 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.561E+00)
search vector abs. value= 0.993E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840522980E+04 0.65647E-02 -0.34827E+00 890 0.316E+00 0.498E-01
DAV: 2 -0.142841191937E+04 -0.66896E-02 -0.99938E-02 1052 0.463E-01 0.293E-01
DAV: 3 -0.142841083613E+04 0.10832E-02 -0.32436E-03 1044 0.115E-01 0.176E-01
DAV: 4 -0.142841068526E+04 0.15087E-03 -0.21537E-03 1020 0.822E-02 0.666E-02
DAV: 5 -0.142841068868E+04 -0.34269E-05 -0.32627E-04 1012 0.352E-02 0.313E-02
DAV: 6 -0.142841068476E+04 0.39273E-05 -0.61316E-05 1004 0.145E-02
6 F= -.14284107E+04 E0= -.14284265E+04 d E =0.111122E-02
trial-energy change: 0.001111 1 .order 0.001016 -0.024871 0.026902
step: 0.2681(harm= 0.2696) dis= 0.00293 next Energy= -1428.417725 (dE=-0.593E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841620576E+04 -0.55171E-02 -0.94934E-01 900 0.165E+00 0.257E-01
DAV: 2 -0.142841802744E+04 -0.18217E-02 -0.26493E-02 1052 0.238E-01 0.152E-01
DAV: 3 -0.142841774455E+04 0.28289E-03 -0.84839E-04 1036 0.590E-02 0.901E-02
DAV: 4 -0.142841770922E+04 0.35332E-04 -0.57243E-04 1020 0.425E-02 0.330E-02
DAV: 5 -0.142841771082E+04 -0.16015E-05 -0.85835E-05 1004 0.176E-02
7 F= -.14284177E+04 E0= -.14284336E+04 d E =-.591484E-02
curvature: -0.30 expect dE=-0.280E-02 dE for cont linesearch -0.108E-07
trial: gam= 0.21570 g(F)= 0.927E-02 g(S)= 0.000E+00 ort = 0.594E-04 (trialstep = 0.503E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841920884E+04 -0.14996E-02 -0.38409E-01 890 0.107E+00 0.143E-01
DAV: 2 -0.142841996336E+04 -0.75452E-03 -0.10136E-02 1044 0.154E-01 0.927E-02
DAV: 3 -0.142841988644E+04 0.76921E-04 -0.40557E-04 1068 0.367E-02 0.556E-02
DAV: 4 -0.142841986382E+04 0.22621E-04 -0.11479E-04 1012 0.217E-02 0.202E-02
DAV: 5 -0.142841986270E+04 0.11216E-05 -0.22496E-05 708 0.105E-02
8 F= -.14284199E+04 E0= -.14284357E+04 d E =-.215188E-02
trial-energy change: -0.002152 1 .order -0.002157 -0.004668 0.000354
step: 0.4672(harm= 0.4672) dis= 0.00240 next Energy= -1428.419880 (dE=-0.217E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841987239E+04 -0.85719E-05 -0.19170E-03 900 0.755E-02 0.104E-02
DAV: 2 -0.142841987509E+04 -0.26974E-05 -0.48506E-05 852 0.113E-02
9 F= -.14284199E+04 E0= -.14284357E+04 d E =-.216427E-02
curvature: -0.35 expect dE=-0.245E-02 dE for cont linesearch -0.197E-08
trial: gam= 0.75682 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.886E-05 (trialstep = 0.460E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842115443E+04 -0.12820E-02 -0.35290E-01 890 0.102E+00 0.131E-01
DAV: 2 -0.142842178370E+04 -0.62927E-03 -0.80787E-03 1052 0.136E-01 0.848E-02
DAV: 3 -0.142842173425E+04 0.49450E-04 -0.26211E-04 1060 0.312E-02 0.520E-02
DAV: 4 -0.142842172086E+04 0.13387E-04 -0.10786E-04 988 0.198E-02 0.169E-02
DAV: 5 -0.142842172092E+04 -0.59590E-07 -0.18083E-05 636 0.930E-03
10 F= -.14284217E+04 E0= -.14284375E+04 d E =-.184583E-02
trial-energy change: -0.001846 1 .order -0.001853 -0.003227 -0.000479
step: 0.5403(harm= 0.5403) dis= 0.00204 next Energy= -1428.421770 (dE=-0.189E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842174647E+04 -0.25613E-04 -0.10741E-02 900 0.178E-01 0.243E-02
DAV: 2 -0.142842176664E+04 -0.20170E-04 -0.25163E-04 1052 0.239E-02 0.149E-02
DAV: 3 -0.142842176511E+04 0.15277E-05 -0.62678E-06 532 0.545E-03
11 F= -.14284218E+04 E0= -.14284375E+04 d E =-.189003E-02
curvature: -0.58 expect dE=-0.406E-02 dE for cont linesearch -0.196E-06
trial: gam= 0.99332 g(F)= 0.703E-02 g(S)= 0.000E+00 ort = 0.714E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842267667E+04 -0.91003E-03 -0.27962E-01 890 0.905E-01 0.118E-01
DAV: 2 -0.142842323448E+04 -0.55780E-03 -0.68441E-03 1044 0.124E-01 0.726E-02
DAV: 3 -0.142842320270E+04 0.31779E-04 -0.20792E-04 1044 0.274E-02 0.445E-02
DAV: 4 -0.142842319755E+04 0.51460E-05 -0.75148E-05 1012 0.184E-02
12 F= -.14284232E+04 E0= -.14284389E+04 d E =-.143244E-02
trial-energy change: -0.001432 1 .order -0.001400 -0.002308 -0.000491
step: 0.4129(harm= 0.4129) dis= 0.00199 next Energy= -1428.423231 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842324365E+04 -0.40956E-04 -0.20471E-02 900 0.245E-01 0.358E-02
DAV: 2 -0.142842328317E+04 -0.39516E-04 -0.49963E-04 1044 0.337E-02 0.209E-02
DAV: 3 -0.142842328082E+04 0.23500E-05 -0.14433E-05 612 0.795E-03
13 F= -.14284233E+04 E0= -.14284390E+04 d E =-.151571E-02
curvature: -0.64 expect dE=-0.266E-02 dE for cont linesearch -0.185E-05
trial: gam= 0.57292 g(F)= 0.416E-02 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842406604E+04 -0.78287E-03 -0.15375E-01 890 0.664E-01 0.893E-02
DAV: 2 -0.142842434374E+04 -0.27770E-03 -0.35774E-03 1020 0.901E-02 0.552E-02
DAV: 3 -0.142842432486E+04 0.18876E-04 -0.10724E-04 1060 0.206E-02 0.332E-02
DAV: 4 -0.142842432316E+04 0.17026E-05 -0.50974E-05 972 0.143E-02
14 F= -.14284243E+04 E0= -.14284400E+04 d E =-.104234E-02
trial-energy change: -0.001042 1 .order -0.001017 -0.001474 -0.000559
step: 0.5516(harm= 0.5516) dis= 0.00194 next Energy= -1428.424468 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842442698E+04 -0.10211E-03 -0.57464E-02 900 0.406E-01 0.565E-02
DAV: 2 -0.142842453261E+04 -0.10563E-03 -0.13557E-03 1028 0.557E-02 0.343E-02
DAV: 3 -0.142842452565E+04 0.69564E-05 -0.39142E-05 884 0.130E-02
15 F= -.14284245E+04 E0= -.14284402E+04 d E =-.124483E-02
curvature: -0.75 expect dE=-0.259E-02 dE for cont linesearch -0.249E-05
trial: gam= 0.82394 g(F)= 0.346E-02 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.383E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842514274E+04 -0.61013E-03 -0.19585E-01 890 0.745E-01 0.101E-01
DAV: 2 -0.142842547216E+04 -0.32942E-03 -0.43118E-03 1020 0.978E-02 0.607E-02
DAV: 3 -0.142842545434E+04 0.17817E-04 -0.13204E-04 1068 0.217E-02 0.361E-02
DAV: 4 -0.142842545383E+04 0.51894E-06 -0.49829E-05 988 0.153E-02
16 F= -.14284255E+04 E0= -.14284412E+04 d E =-.928171E-03
trial-energy change: -0.000928 1 .order -0.000896 -0.001388 -0.000404
step: 0.5401(harm= 0.5401) dis= 0.00171 next Energy= -1428.425505 (dE=-0.979E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842550896E+04 -0.54617E-04 -0.33156E-02 900 0.307E-01 0.435E-02
DAV: 2 -0.142842556457E+04 -0.55610E-04 -0.74356E-04 1020 0.410E-02 0.251E-02
DAV: 3 -0.142842556192E+04 0.26523E-05 -0.21874E-05 676 0.938E-03
17 F= -.14284256E+04 E0= -.14284413E+04 d E =-.103626E-02
curvature: -0.87 expect dE=-0.353E-02 dE for cont linesearch -0.289E-05
trial: gam= 1.16628 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.237E+00)
search vector abs. value= 0.204E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842614936E+04 -0.58479E-03 -0.13019E-01 890 0.607E-01 0.812E-02
DAV: 2 -0.142842637000E+04 -0.22065E-03 -0.28488E-03 1020 0.794E-02 0.495E-02
DAV: 3 -0.142842635898E+04 0.11027E-04 -0.82395E-05 1052 0.173E-02 0.295E-02
DAV: 4 -0.142842635923E+04 -0.25993E-06 -0.37220E-05 868 0.130E-02
18 F= -.14284264E+04 E0= -.14284421E+04 d E =-.797316E-03
trial-energy change: -0.000797 1 .order -0.000770 -0.001016 -0.000525
step: 0.4912(harm= 0.4912) dis= 0.00196 next Energy= -1428.426613 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842646754E+04 -0.10856E-03 -0.14968E-01 890 0.650E-01 0.870E-02
DAV: 2 -0.142842672951E+04 -0.26198E-03 -0.33540E-03 1012 0.863E-02 0.523E-02
DAV: 3 -0.142842671628E+04 0.13231E-04 -0.93522E-05 1060 0.189E-02 0.318E-02
DAV: 4 -0.142842671609E+04 0.19330E-06 -0.45880E-05 924 0.144E-02
19 F= -.14284267E+04 E0= -.14284424E+04 d E =-.115417E-02
curvature: -1.17 expect dE=-0.417E-02 dE for cont linesearch -0.238E-05
trial: gam= 0.85025 g(F)= 0.356E-02 g(S)= 0.000E+00 ort = 0.204E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.187E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842728650E+04 -0.57022E-03 -0.16986E-01 890 0.690E-01 0.938E-02
DAV: 2 -0.142842757297E+04 -0.28647E-03 -0.37235E-03 1012 0.913E-02 0.569E-02
DAV: 3 -0.142842755499E+04 0.17972E-04 -0.11093E-04 1044 0.207E-02 0.340E-02
DAV: 4 -0.142842755542E+04 -0.42368E-06 -0.53007E-05 956 0.152E-02
20 F= -.14284276E+04 E0= -.14284432E+04 d E =-.839327E-03
trial-energy change: -0.000839 1 .order -0.000787 -0.001075 -0.000499
step: 0.4264(harm= 0.5374) dis= 0.00157 next Energy= -1428.427681 (dE=-0.965E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842769681E+04 -0.14182E-03 -0.39211E-02 890 0.332E-01 0.469E-02
DAV: 2 -0.142842776308E+04 -0.66269E-04 -0.86943E-04 1012 0.442E-02 0.279E-02
DAV: 3 -0.142842775887E+04 0.42093E-05 -0.23628E-05 708 0.102E-02
21 F= -.14284278E+04 E0= -.14284434E+04 d E =-.104278E-02
curvature: -1.08 expect dE=-0.252E-02 dE for cont linesearch -0.611E-04
ZBRENT: increasing intervall
opt : 0.7028 next Energy= -1428.427849 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842754653E+04 0.21655E-03 -0.15517E-01 890 0.660E-01 0.906E-02
DAV: 2 -0.142842779821E+04 -0.25168E-03 -0.33072E-03 1012 0.859E-02 0.553E-02
DAV: 3 -0.142842778234E+04 0.15876E-04 -0.10138E-04 1052 0.194E-02 0.325E-02
DAV: 4 -0.142842778281E+04 -0.47371E-06 -0.45606E-05 924 0.142E-02
22 F= -.14284278E+04 E0= -.14284434E+04 d E =-.106672E-02
curvature: -1.59 expect dE=-0.106E-01 dE for cont linesearch -0.937E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5633 next Energy= -1428.427829 (dE=-0.111E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842777354E+04 0.87994E-05 -0.39556E-02 890 0.334E-01 0.421E-02
DAV: 2 -0.142842784026E+04 -0.66718E-04 -0.84979E-04 1012 0.435E-02 0.269E-02
DAV: 3 -0.142842783502E+04 0.52393E-05 -0.23307E-05 700 0.957E-03
23 F= -.14284278E+04 E0= -.14284434E+04 d E =-.111893E-02
curvature: -1.20 expect dE=-0.485E-02 dE for cont linesearch -0.532E-06
trial: gam= 1.24368 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.910E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.332E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842828152E+04 -0.44126E-03 -0.12909E-01 890 0.603E-01 0.765E-02
DAV: 2 -0.142842850283E+04 -0.22131E-03 -0.28198E-03 996 0.795E-02 0.496E-02
DAV: 3 -0.142842848659E+04 0.16238E-04 -0.73555E-05 1052 0.179E-02 0.305E-02
DAV: 4 -0.142842848523E+04 0.13614E-05 -0.43887E-05 932 0.132E-02
24 F= -.14284285E+04 E0= -.14284441E+04 d E =-.650214E-03
trial-energy change: -0.000650 1 .order -0.000632 -0.000804 -0.000461
step: 0.4529(harm= 0.4529) dis= 0.00226 next Energy= -1428.428777 (dE=-0.942E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842853431E+04 -0.47715E-04 -0.23204E-01 890 0.808E-01 0.108E-01
DAV: 2 -0.142842891937E+04 -0.38506E-03 -0.49995E-03 1004 0.106E-01 0.687E-02
DAV: 3 -0.142842889239E+04 0.26976E-04 -0.13498E-04 1060 0.244E-02 0.418E-02
DAV: 4 -0.142842889232E+04 0.76630E-07 -0.82230E-05 988 0.181E-02
25 F= -.14284289E+04 E0= -.14284445E+04 d E =-.105730E-02
curvature: -1.81 expect dE=-0.584E-02 dE for cont linesearch -0.330E-05
trial: gam= 0.62003 g(F)= 0.323E-02 g(S)= 0.000E+00 ort = 0.246E-03 (trialstep = 0.245E+00)
search vector abs. value= 0.163E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842944005E+04 -0.54766E-03 -0.95791E-02 890 0.521E-01 0.725E-02
DAV: 2 -0.142842959327E+04 -0.15321E-03 -0.21014E-03 1036 0.696E-02 0.449E-02
DAV: 3 -0.142842958090E+04 0.12373E-04 -0.63909E-05 1052 0.163E-02 0.268E-02
DAV: 4 -0.142842958056E+04 0.33736E-06 -0.33590E-05 804 0.118E-02
26 F= -.14284296E+04 E0= -.14284452E+04 d E =-.688242E-03
trial-energy change: -0.000688 1 .order -0.000654 -0.000830 -0.000478
step: 0.5772(harm= 0.5772) dis= 0.00221 next Energy= -1428.429870 (dE=-0.977E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842967572E+04 -0.94825E-04 -0.17532E-01 890 0.705E-01 0.961E-02
DAV: 2 -0.142842995888E+04 -0.28316E-03 -0.38088E-03 1028 0.934E-02 0.600E-02
DAV: 3 -0.142842993637E+04 0.22513E-04 -0.11226E-04 1052 0.214E-02 0.357E-02
DAV: 4 -0.142842993527E+04 0.10996E-05 -0.60108E-05 980 0.157E-02
27 F= -.14284299E+04 E0= -.14284455E+04 d E =-.104295E-02
curvature: -1.39 expect dE=-0.476E-02 dE for cont linesearch -0.964E-06
trial: gam= 1.22229 g(F)= 0.343E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.275E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843033745E+04 -0.40108E-03 -0.87580E-02 890 0.499E-01 0.684E-02
DAV: 2 -0.142843048075E+04 -0.14330E-03 -0.18960E-03 1028 0.657E-02 0.430E-02
DAV: 3 -0.142843046956E+04 0.11183E-04 -0.52179E-05 1012 0.154E-02 0.259E-02
DAV: 4 -0.142843046929E+04 0.27822E-06 -0.32678E-05 820 0.113E-02
28 F= -.14284305E+04 E0= -.14284461E+04 d E =-.534016E-03
trial-energy change: -0.000534 1 .order -0.000502 -0.000609 -0.000394
step: 0.5220(harm= 0.5220) dis= 0.00288 next Energy= -1428.430797 (dE=-0.862E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843042227E+04 0.47297E-04 -0.29239E-01 890 0.911E-01 0.122E-01
DAV: 2 -0.142843090005E+04 -0.47778E-03 -0.62500E-03 1020 0.119E-01 0.776E-02
DAV: 3 -0.142843086395E+04 0.36095E-04 -0.17551E-04 1076 0.276E-02 0.466E-02
DAV: 4 -0.142843086210E+04 0.18516E-05 -0.99150E-05 988 0.199E-02
29 F= -.14284309E+04 E0= -.14284464E+04 d E =-.926830E-03
curvature: -2.17 expect dE=-0.793E-02 dE for cont linesearch -0.511E-05
trial: gam= 0.98379 g(F)= 0.365E-02 g(S)= 0.000E+00 ort =-0.254E-03 (trialstep = 0.233E+00)
search vector abs. value= 0.298E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843128859E+04 -0.42464E-03 -0.15147E-01 890 0.654E-01 0.896E-02
DAV: 2 -0.142843153287E+04 -0.24427E-03 -0.32322E-03 1028 0.861E-02 0.565E-02
DAV: 3 -0.142843151393E+04 0.18937E-04 -0.89641E-05 1068 0.200E-02 0.341E-02
DAV: 4 -0.142843151294E+04 0.99091E-06 -0.54088E-05 932 0.146E-02
30 F= -.14284315E+04 E0= -.14284471E+04 d E =-.650839E-03
trial-energy change: -0.000651 1 .order -0.000594 -0.000792 -0.000397
step: 0.3372(harm= 0.4670) dis= 0.00220 next Energy= -1428.431607 (dE=-0.745E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843162732E+04 -0.11339E-03 -0.30494E-02 890 0.293E-01 0.414E-02
DAV: 2 -0.142843167677E+04 -0.49457E-04 -0.66109E-04 1028 0.391E-02 0.257E-02
DAV: 3 -0.142843167283E+04 0.39455E-05 -0.16834E-05 668 0.920E-03
31 F= -.14284317E+04 E0= -.14284473E+04 d E =-.810727E-03
curvature: -1.42 expect dE=-0.269E-02 dE for cont linesearch -0.688E-04
ZBRENT: increasing intervall
opt : 0.5458 next Energy= -1428.431819 (dE=-0.957E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843158062E+04 0.96151E-04 -0.12050E-01 890 0.584E-01 0.797E-02
DAV: 2 -0.142843176434E+04 -0.18372E-03 -0.24709E-03 1028 0.751E-02 0.506E-02
DAV: 3 -0.142843174993E+04 0.14408E-04 -0.70164E-05 1068 0.171E-02 0.297E-02
DAV: 4 -0.142843174907E+04 0.86913E-06 -0.38277E-05 876 0.125E-02
32 F= -.14284317E+04 E0= -.14284474E+04 d E =-.886965E-03
curvature: -3.01 expect dE=-0.123E-01 dE for cont linesearch -0.389E-04
trial: gam= 1.24992 g(F)= 0.410E-02 g(S)= 0.000E+00 ort =-0.620E-03 (trialstep = 0.179E+00)
search vector abs. value= 0.491E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843205018E+04 -0.30025E-03 -0.15059E-01 890 0.650E-01 0.873E-02
DAV: 2 -0.142843229044E+04 -0.24025E-03 -0.31293E-03 1028 0.844E-02 0.546E-02
DAV: 3 -0.142843227200E+04 0.18433E-04 -0.80291E-05 1060 0.190E-02 0.328E-02
DAV: 4 -0.142843227149E+04 0.51165E-06 -0.49200E-05 916 0.141E-02
33 F= -.14284323E+04 E0= -.14284479E+04 d E =-.522426E-03
trial-energy change: -0.000522 1 .order -0.000473 -0.000596 -0.000351
step: 0.2704(harm= 0.4355) dis= 0.00217 next Energy= -1428.432367 (dE=-0.618E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843238812E+04 -0.11611E-03 -0.39058E-02 890 0.331E-01 0.463E-02
DAV: 2 -0.142843245045E+04 -0.62331E-04 -0.82400E-04 1028 0.435E-02 0.283E-02
DAV: 3 -0.142843244558E+04 0.48669E-05 -0.19787E-05 700 0.100E-02
34 F= -.14284324E+04 E0= -.14284481E+04 d E =-.696516E-03
curvature: -1.88 expect dE=-0.480E-02 dE for cont linesearch -0.103E-03
ZBRENT: increasing intervall
opt : 0.4527 next Energy= -1428.432686 (dE=-0.937E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843239512E+04 0.55325E-04 -0.15436E-01 890 0.659E-01 0.895E-02
DAV: 2 -0.142843262871E+04 -0.23358E-03 -0.31061E-03 1028 0.840E-02 0.561E-02
DAV: 3 -0.142843261079E+04 0.17915E-04 -0.83140E-05 1052 0.188E-02 0.328E-02
DAV: 4 -0.142843261056E+04 0.22670E-06 -0.46705E-05 900 0.139E-02
35 F= -.14284326E+04 E0= -.14284482E+04 d E =-.861498E-03
curvature: -4.40 expect dE=-0.150E-01 dE for cont linesearch -0.897E-06
trial: gam= 0.50065 g(F)= 0.340E-02 g(S)= 0.000E+00 ort =-0.100E-03 (trialstep = 0.234E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843307180E+04 -0.46101E-03 -0.82083E-02 890 0.484E-01 0.667E-02
DAV: 2 -0.142843320550E+04 -0.13369E-03 -0.18038E-03 1036 0.651E-02 0.436E-02
DAV: 3 -0.142843319097E+04 0.14522E-04 -0.53132E-05 1004 0.158E-02 0.263E-02
DAV: 4 -0.142843318922E+04 0.17506E-05 -0.37417E-05 860 0.120E-02
36 F= -.14284332E+04 E0= -.14284488E+04 d E =-.578660E-03
trial-energy change: -0.000579 1 .order -0.000546 -0.000785 -0.000307
step: 0.3846(harm= 0.3846) dis= 0.00139 next Energy= -1428.433256 (dE=-0.645E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843325575E+04 -0.64777E-04 -0.34042E-02 890 0.311E-01 0.440E-02
DAV: 2 -0.142843331169E+04 -0.55941E-04 -0.75459E-04 1036 0.421E-02 0.284E-02
DAV: 3 -0.142843330552E+04 0.61729E-05 -0.20001E-05 692 0.102E-02
37 F= -.14284333E+04 E0= -.14284490E+04 d E =-.694955E-03
curvature: -0.89 expect dE=-0.169E-02 dE for cont linesearch -0.175E-05
trial: gam= 0.58750 g(F)= 0.189E-02 g(S)= 0.000E+00 ort = 0.175E-03 (trialstep = 0.264E+00)
search vector abs. value= 0.748E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843364605E+04 -0.33436E-03 -0.49233E-02 890 0.378E-01 0.512E-02
DAV: 2 -0.142843372203E+04 -0.75977E-04 -0.10133E-03 1044 0.487E-02 0.336E-02
DAV: 3 -0.142843371473E+04 0.72991E-05 -0.30587E-05 780 0.118E-02
38 F= -.14284337E+04 E0= -.14284494E+04 d E =-.409210E-03
trial-energy change: -0.000409 1 .order -0.000413 -0.000527 -0.000298
step: 0.6075(harm= 0.6075) dis= 0.00145 next Energy= -1428.433912 (dE=-0.607E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843377548E+04 -0.53450E-04 -0.83033E-02 890 0.491E-01 0.670E-02
DAV: 2 -0.142843390199E+04 -0.12651E-03 -0.16872E-03 1044 0.628E-02 0.442E-02
DAV: 3 -0.142843388954E+04 0.12446E-04 -0.52465E-05 964 0.153E-02 0.262E-02
DAV: 4 -0.142843388873E+04 0.81302E-06 -0.30168E-05 788 0.115E-02
39 F= -.14284339E+04 E0= -.14284496E+04 d E =-.583210E-03
curvature: -1.14 expect dE=-0.301E-02 dE for cont linesearch -0.258E-05
trial: gam= 1.48642 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.133E+00)
search vector abs. value= 0.188E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843413531E+04 -0.24577E-03 -0.30746E-02 890 0.296E-01 0.396E-02
DAV: 2 -0.142843418350E+04 -0.48187E-04 -0.63164E-04 1004 0.383E-02 0.253E-02
DAV: 3 -0.142843417985E+04 0.36466E-05 -0.16092E-05 628 0.887E-03
40 F= -.14284342E+04 E0= -.14284499E+04 d E =-.291125E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000291 1 .order -0.000287 -0.000325 -0.000249
step: 0.5300(harm= 0.5700) dis= 0.00195 next Energy= -1428.434588 (dE=-0.699E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843414084E+04 0.42663E-04 -0.27506E-01 890 0.887E-01 0.116E-01
DAV: 2 -0.142843455334E+04 -0.41250E-03 -0.54457E-03 1004 0.112E-01 0.752E-02
DAV: 3 -0.142843452057E+04 0.32771E-04 -0.15604E-04 1052 0.254E-02 0.442E-02
DAV: 4 -0.142843452020E+04 0.37551E-06 -0.89757E-05 1012 0.190E-02
41 F= -.14284345E+04 E0= -.14284502E+04 d E =-.631467E-03
curvature: -2.17 expect dE=-0.533E-02 dE for cont linesearch -0.226E-04
trial: gam= 0.83330 g(F)= 0.246E-02 g(S)= 0.000E+00 ort =-0.443E-03 (trialstep = 0.212E+00)
search vector abs. value= 0.148E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843480698E+04 -0.28641E-03 -0.61556E-02 890 0.419E-01 0.582E-02
DAV: 2 -0.142843490879E+04 -0.10181E-03 -0.13482E-03 1036 0.562E-02 0.364E-02
DAV: 3 -0.142843490171E+04 0.70800E-05 -0.40693E-05 852 0.130E-02
42 F= -.14284349E+04 E0= -.14284507E+04 d E =-.381517E-03
trial-energy change: -0.000382 1 .order -0.000362 -0.000443 -0.000280
step: 0.5742(harm= 0.5742) dis= 0.00201 next Energy= -1428.435121 (dE=-0.601E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843480771E+04 0.10108E-03 -0.17730E-01 890 0.712E-01 0.986E-02
DAV: 2 -0.142843508314E+04 -0.27543E-03 -0.37101E-03 1036 0.928E-02 0.623E-02
DAV: 3 -0.142843506279E+04 0.20355E-04 -0.11887E-04 1052 0.210E-02 0.361E-02
DAV: 4 -0.142843506231E+04 0.48216E-06 -0.51661E-05 980 0.150E-02
43 F= -.14284351E+04 E0= -.14284508E+04 d E =-.542112E-03
curvature: -2.03 expect dE=-0.580E-02 dE for cont linesearch -0.483E-04
ZBRENT: interpolating
opt : 0.4619 next Energy= -1428.435096 (dE=-0.575E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843505555E+04 0.72354E-05 -0.17054E-02 890 0.221E-01 0.275E-02
DAV: 2 -0.142843508230E+04 -0.26748E-04 -0.35937E-04 1004 0.287E-02 0.184E-02
DAV: 3 -0.142843507937E+04 0.29284E-05 -0.91495E-06 508 0.618E-03
44 F= -.14284351E+04 E0= -.14284508E+04 d E =-.559178E-03
curvature: -1.40 expect dE=-0.267E-02 dE for cont linesearch -0.108E-05
trial: gam= 0.65961 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.262E+00)
search vector abs. value= 0.848E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843538037E+04 -0.29807E-03 -0.57672E-02 890 0.409E-01 0.535E-02
DAV: 2 -0.142843548370E+04 -0.10332E-03 -0.13219E-03 1004 0.556E-02 0.343E-02
DAV: 3 -0.142843547533E+04 0.83633E-05 -0.38378E-05 860 0.128E-02
45 F= -.14284355E+04 E0= -.14284512E+04 d E =-.395958E-03
trial-energy change: -0.000396 1 .order -0.000399 -0.000519 -0.000279
step: 0.5665(harm= 0.5665) dis= 0.00143 next Energy= -1428.435641 (dE=-0.561E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843551475E+04 -0.31050E-04 -0.76719E-02 890 0.472E-01 0.672E-02
DAV: 2 -0.142843563856E+04 -0.12382E-03 -0.16640E-03 1028 0.622E-02 0.424E-02
DAV: 3 -0.142843562863E+04 0.99278E-05 -0.54341E-05 1012 0.149E-02
46 F= -.14284356E+04 E0= -.14284514E+04 d E =-.549260E-03
curvature: -1.21 expect dE=-0.273E-02 dE for cont linesearch -0.463E-07
trial: gam= 1.27658 g(F)= 0.226E-02 g(S)= 0.000E+00 ort =-0.180E-04 (trialstep = 0.171E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843587284E+04 -0.23428E-03 -0.47379E-02 890 0.369E-01 0.518E-02
DAV: 2 -0.142843594899E+04 -0.76151E-04 -0.10040E-03 1044 0.478E-02 0.323E-02
DAV: 3 -0.142843594382E+04 0.51700E-05 -0.27812E-05 772 0.109E-02
47 F= -.14284359E+04 E0= -.14284517E+04 d E =-.315187E-03
trial-energy change: -0.000315 1 .order -0.000315 -0.000381 -0.000249
step: 0.4925(harm= 0.4925) dis= 0.00168 next Energy= -1428.436178 (dE=-0.550E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843589426E+04 0.54734E-04 -0.16849E-01 890 0.697E-01 0.923E-02
DAV: 2 -0.142843617725E+04 -0.28299E-03 -0.36167E-03 1036 0.904E-02 0.578E-02
DAV: 3 -0.142843615807E+04 0.19178E-04 -0.98892E-05 1044 0.201E-02 0.341E-02
DAV: 4 -0.142843615775E+04 0.32024E-06 -0.50755E-05 900 0.146E-02
48 F= -.14284362E+04 E0= -.14284520E+04 d E =-.529118E-03
curvature: -1.77 expect dE=-0.359E-02 dE for cont linesearch -0.103E-04
trial: gam= 0.91100 g(F)= 0.203E-02 g(S)= 0.000E+00 ort =-0.306E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.148E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843637529E+04 -0.21722E-03 -0.82401E-02 890 0.486E-01 0.643E-02
DAV: 2 -0.142843651391E+04 -0.13862E-03 -0.17746E-03 1012 0.639E-02 0.397E-02
DAV: 3 -0.142843650478E+04 0.91340E-05 -0.46225E-05 900 0.141E-02
49 F= -.14284365E+04 E0= -.14284523E+04 d E =-.347028E-03
trial-energy change: -0.000347 1 .order -0.000330 -0.000412 -0.000248
step: 0.5928(harm= 0.5928) dis= 0.00189 next Energy= -1428.436677 (dE=-0.519E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843636829E+04 0.14562E-03 -0.18853E-01 890 0.735E-01 0.982E-02
DAV: 2 -0.142843666570E+04 -0.29741E-03 -0.38994E-03 1012 0.947E-02 0.610E-02
DAV: 3 -0.142843664635E+04 0.19349E-04 -0.11295E-04 1060 0.210E-02 0.353E-02
DAV: 4 -0.142843664666E+04 -0.30868E-06 -0.54722E-05 940 0.154E-02
50 F= -.14284366E+04 E0= -.14284525E+04 d E =-.488911E-03
curvature: -2.50 expect dE=-0.586E-02 dE for cont linesearch -0.389E-04
ZBRENT: interpolating
opt : 0.4812 next Energy= -1428.436673 (dE=-0.516E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843662520E+04 0.21153E-04 -0.18290E-02 890 0.229E-01 0.274E-02
DAV: 2 -0.142843665461E+04 -0.29414E-04 -0.38070E-04 988 0.294E-02 0.182E-02
DAV: 3 -0.142843665197E+04 0.26429E-05 -0.92108E-06 524 0.627E-03
51 F= -.14284367E+04 E0= -.14284525E+04 d E =-.494220E-03
curvature: -1.72 expect dE=-0.276E-02 dE for cont linesearch -0.284E-05
trial: gam= 0.60252 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.284E+00)
search vector abs. value= 0.716E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843690000E+04 -0.24539E-03 -0.58910E-02 890 0.412E-01 0.533E-02
DAV: 2 -0.142843700291E+04 -0.10291E-03 -0.13580E-03 1004 0.563E-02 0.355E-02
DAV: 3 -0.142843699310E+04 0.98081E-05 -0.38284E-05 876 0.130E-02
52 F= -.14284370E+04 E0= -.14284528E+04 d E =-.341134E-03
trial-energy change: -0.000341 1 .order -0.000345 -0.000483 -0.000208
step: 0.4991(harm= 0.4991) dis= 0.00111 next Energy= -1428.437076 (dE=-0.424E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843702133E+04 -0.18417E-04 -0.32877E-02 890 0.308E-01 0.450E-02
DAV: 2 -0.142843706899E+04 -0.47657E-04 -0.69657E-04 1020 0.407E-02 0.289E-02
DAV: 3 -0.142843706436E+04 0.46292E-05 -0.23792E-05 732 0.101E-02
53 F= -.14284371E+04 E0= -.14284529E+04 d E =-.412387E-03
curvature: -1.05 expect dE=-0.176E-02 dE for cont linesearch -0.198E-08
trial: gam= 1.16599 g(F)= 0.168E-02 g(S)= 0.000E+00 ort =-0.367E-05 (trialstep = 0.206E+00)
search vector abs. value= 0.114E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843726697E+04 -0.19799E-03 -0.49734E-02 890 0.378E-01 0.515E-02
DAV: 2 -0.142843734728E+04 -0.80307E-04 -0.10643E-03 1036 0.493E-02 0.321E-02
DAV: 3 -0.142843734143E+04 0.58491E-05 -0.28568E-05 772 0.110E-02
54 F= -.14284373E+04 E0= -.14284532E+04 d E =-.277073E-03
trial-energy change: -0.000277 1 .order -0.000281 -0.000343 -0.000218
step: 0.5622(harm= 0.5622) dis= 0.00169 next Energy= -1428.437534 (dE=-0.470E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843728625E+04 0.61031E-04 -0.14967E-01 890 0.656E-01 0.882E-02
DAV: 2 -0.142843753029E+04 -0.24405E-03 -0.32047E-03 1036 0.856E-02 0.551E-02
DAV: 3 -0.142843751288E+04 0.17418E-04 -0.89230E-05 1044 0.190E-02 0.325E-02
DAV: 4 -0.142843751332E+04 -0.44213E-06 -0.49568E-05 900 0.142E-02
55 F= -.14284375E+04 E0= -.14284533E+04 d E =-.448960E-03
curvature: -1.92 expect dE=-0.334E-02 dE for cont linesearch -0.105E-04
trial: gam= 1.02051 g(F)= 0.174E-02 g(S)= 0.000E+00 ort =-0.250E-03 (trialstep = 0.241E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843769266E+04 -0.17978E-03 -0.76330E-02 890 0.468E-01 0.611E-02
DAV: 2 -0.142843781954E+04 -0.12688E-03 -0.16212E-03 1028 0.609E-02 0.393E-02
DAV: 3 -0.142843781015E+04 0.93863E-05 -0.40397E-05 908 0.138E-02
56 F= -.14284378E+04 E0= -.14284536E+04 d E =-.296833E-03
trial-energy change: -0.000297 1 .order -0.000279 -0.000358 -0.000200
step: 0.5459(harm= 0.5459) dis= 0.00158 next Energy= -1428.437919 (dE=-0.405E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843772684E+04 0.92692E-04 -0.12068E-01 890 0.589E-01 0.784E-02
DAV: 2 -0.142843791263E+04 -0.18578E-03 -0.24483E-03 1028 0.750E-02 0.503E-02
DAV: 3 -0.142843789912E+04 0.13506E-04 -0.67864E-05 1052 0.169E-02 0.291E-02
DAV: 4 -0.142843789965E+04 -0.53483E-06 -0.35326E-05 828 0.123E-02
57 F= -.14284379E+04 E0= -.14284537E+04 d E =-.386336E-03
curvature: -2.41 expect dE=-0.490E-02 dE for cont linesearch -0.268E-04
ZBRENT: interpolating
opt : 0.4497 next Energy= -1428.437918 (dE=-0.405E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843788907E+04 0.10053E-04 -0.11986E-02 890 0.186E-01 0.225E-02
DAV: 2 -0.142843790767E+04 -0.18609E-04 -0.24495E-04 1012 0.236E-02 0.152E-02
DAV: 3 -0.142843790579E+04 0.18864E-05 -0.57290E-06 500 0.513E-03
58 F= -.14284379E+04 E0= -.14284537E+04 d E =-.392470E-03
curvature: -1.65 expect dE=-0.236E-02 dE for cont linesearch -0.124E-05
trial: gam= 0.67297 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.991E-04 (trialstep = 0.283E+00)
search vector abs. value= 0.750E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843813386E+04 -0.22618E-03 -0.61328E-02 890 0.419E-01 0.535E-02
DAV: 2 -0.142843823819E+04 -0.10433E-03 -0.13324E-03 1012 0.558E-02 0.350E-02
DAV: 3 -0.142843822868E+04 0.95147E-05 -0.34674E-05 844 0.127E-02
59 F= -.14284382E+04 E0= -.14284540E+04 d E =-.322890E-03
trial-energy change: -0.000323 1 .order -0.000325 -0.000423 -0.000228
step: 0.6132(harm= 0.6132) dis= 0.00127 next Energy= -1428.438365 (dE=-0.459E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843823524E+04 0.29570E-05 -0.82617E-02 890 0.487E-01 0.668E-02
DAV: 2 -0.142843836363E+04 -0.12840E-03 -0.17036E-03 1020 0.632E-02 0.427E-02
DAV: 3 -0.142843835273E+04 0.10904E-04 -0.50634E-05 988 0.149E-02 0.249E-02
DAV: 4 -0.142843835255E+04 0.17621E-06 -0.27523E-05 732 0.107E-02
60 F= -.14284384E+04 E0= -.14284542E+04 d E =-.446764E-03
curvature: -1.54 expect dE=-0.250E-02 dE for cont linesearch -0.281E-05
trial: gam= 1.29547 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.188E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843851597E+04 -0.16324E-03 -0.51154E-02 890 0.381E-01 0.508E-02
DAV: 2 -0.142843860162E+04 -0.85650E-04 -0.10988E-03 1020 0.503E-02 0.319E-02
DAV: 3 -0.142843859498E+04 0.66403E-05 -0.27598E-05 788 0.113E-02
61 F= -.14284386E+04 E0= -.14284544E+04 d E =-.242426E-03
trial-energy change: -0.000242 1 .order -0.000235 -0.000278 -0.000192
step: 0.6090(harm= 0.6090) dis= 0.00175 next Energy= -1428.438803 (dE=-0.450E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843836480E+04 0.23682E-03 -0.25440E-01 890 0.850E-01 0.113E-01
DAV: 2 -0.142843876901E+04 -0.40421E-03 -0.52909E-03 1020 0.110E-01 0.714E-02
DAV: 3 -0.142843873769E+04 0.31317E-04 -0.14620E-04 1060 0.245E-02 0.416E-02
DAV: 4 -0.142843873794E+04 -0.25139E-06 -0.79653E-05 996 0.176E-02
62 F= -.14284387E+04 E0= -.14284545E+04 d E =-.385392E-03
curvature: -2.86 expect dE=-0.634E-02 dE for cont linesearch -0.705E-04
ZBRENT: interpolating
opt : 0.4558 next Energy= -1428.438783 (dE=-0.430E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843870270E+04 0.34997E-04 -0.33546E-02 890 0.309E-01 0.380E-02
DAV: 2 -0.142843875454E+04 -0.51844E-04 -0.69498E-04 1020 0.398E-02 0.250E-02
DAV: 3 -0.142843874937E+04 0.51696E-05 -0.17162E-05 636 0.853E-03
63 F= -.14284387E+04 E0= -.14284546E+04 d E =-.396818E-03
curvature: -1.82 expect dE=-0.239E-02 dE for cont linesearch -0.279E-05
trial: gam= 0.60469 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.242E+00)
search vector abs. value= 0.658E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843894714E+04 -0.19260E-03 -0.40023E-02 890 0.339E-01 0.427E-02
DAV: 2 -0.142843901933E+04 -0.72191E-04 -0.91559E-04 1012 0.462E-02 0.288E-02
DAV: 3 -0.142843901247E+04 0.68646E-05 -0.23708E-05 748 0.105E-02
64 F= -.14284390E+04 E0= -.14284548E+04 d E =-.263097E-03
trial-energy change: -0.000263 1 .order -0.000265 -0.000339 -0.000191
step: 0.5525(harm= 0.5525) dis= 0.00120 next Energy= -1428.439137 (dE=-0.387E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843902928E+04 -0.99506E-05 -0.64971E-02 890 0.432E-01 0.595E-02
DAV: 2 -0.142843913366E+04 -0.10438E-03 -0.13927E-03 1028 0.572E-02 0.389E-02
DAV: 3 -0.142843912440E+04 0.92557E-05 -0.44118E-05 940 0.135E-02
65 F= -.14284391E+04 E0= -.14284549E+04 d E =-.375032E-03
curvature: -1.30 expect dE=-0.206E-02 dE for cont linesearch -0.323E-06
trial: gam= 1.35913 g(F)= 0.159E-02 g(S)= 0.000E+00 ort =-0.405E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.136E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843927933E+04 -0.14567E-03 -0.28840E-02 890 0.287E-01 0.408E-02
DAV: 2 -0.142843932225E+04 -0.42920E-04 -0.58832E-04 1020 0.372E-02 0.260E-02
DAV: 3 -0.142843931903E+04 0.32214E-05 -0.17127E-05 652 0.889E-03
66 F= -.14284393E+04 E0= -.14284551E+04 d E =-.194625E-03
trial-energy change: -0.000195 1 .order -0.000196 -0.000225 -0.000166
step: 0.5602(harm= 0.5602) dis= 0.00169 next Energy= -1428.439554 (dE=-0.430E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843917634E+04 0.14591E-03 -0.23172E-01 890 0.813E-01 0.107E-01
DAV: 2 -0.142843954984E+04 -0.37351E-03 -0.48717E-03 1012 0.106E-01 0.700E-02
DAV: 3 -0.142843951971E+04 0.30131E-04 -0.13611E-04 1076 0.245E-02 0.418E-02
DAV: 4 -0.142843952011E+04 -0.39445E-06 -0.80282E-05 1004 0.181E-02
67 F= -.14284395E+04 E0= -.14284553E+04 d E =-.395704E-03
curvature: -2.49 expect dE=-0.505E-02 dE for cont linesearch -0.252E-04
ZBRENT: interpolating
opt : 0.4581 next Energy= -1428.439539 (dE=-0.415E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843950061E+04 0.19102E-04 -0.14038E-02 890 0.200E-01 0.239E-02
DAV: 2 -0.142843952174E+04 -0.21126E-04 -0.29148E-04 1004 0.259E-02 0.165E-02
DAV: 3 -0.142843951911E+04 0.26309E-05 -0.74846E-06 508 0.580E-03
68 F= -.14284395E+04 E0= -.14284553E+04 d E =-.394703E-03
curvature: -1.87 expect dE=-0.272E-02 dE for cont linesearch -0.359E-05
trial: gam= 0.67520 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.162E-03 (trialstep = 0.209E+00)
search vector abs. value= 0.788E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843972277E+04 -0.20104E-03 -0.36267E-02 890 0.322E-01 0.411E-02
DAV: 2 -0.142843978544E+04 -0.62670E-04 -0.81038E-04 1020 0.436E-02 0.263E-02
DAV: 3 -0.142843977990E+04 0.55464E-05 -0.20607E-05 684 0.963E-03
69 F= -.14284398E+04 E0= -.14284556E+04 d E =-.260792E-03
trial-energy change: -0.000261 1 .order -0.000263 -0.000326 -0.000199
step: 0.5367(harm= 0.5367) dis= 0.00121 next Energy= -1428.439938 (dE=-0.419E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843980261E+04 -0.17167E-04 -0.87982E-02 890 0.502E-01 0.682E-02
DAV: 2 -0.142843994174E+04 -0.13913E-03 -0.18704E-03 1020 0.664E-02 0.429E-02
DAV: 3 -0.142843993044E+04 0.11291E-04 -0.59102E-05 1036 0.152E-02 0.247E-02
DAV: 4 -0.142843992991E+04 0.53496E-06 -0.25683E-05 676 0.109E-02
70 F= -.14284399E+04 E0= -.14284557E+04 d E =-.410805E-03
curvature: -1.35 expect dE=-0.213E-02 dE for cont linesearch -0.233E-05
trial: gam= 1.23676 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.162E+00)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844008786E+04 -0.15742E-03 -0.35121E-02 890 0.316E-01 0.425E-02
DAV: 2 -0.142844014529E+04 -0.57422E-04 -0.74975E-04 1012 0.417E-02 0.276E-02
DAV: 3 -0.142844014043E+04 0.48560E-05 -0.18641E-05 684 0.986E-03
71 F= -.14284401E+04 E0= -.14284559E+04 d E =-.210521E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000211 1 .order -0.000204 -0.000232 -0.000177
step: 0.6486(harm= 0.6842) dis= 0.00209 next Energy= -1428.440419 (dE=-0.489E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843986544E+04 0.27985E-03 -0.31360E-01 890 0.945E-01 0.125E-01
DAV: 2 -0.142844035755E+04 -0.49211E-03 -0.64734E-03 1004 0.122E-01 0.819E-02
DAV: 3 -0.142844031642E+04 0.41128E-04 -0.18368E-04 1084 0.284E-02 0.483E-02
DAV: 4 -0.142844031565E+04 0.76898E-06 -0.10851E-04 996 0.205E-02 0.140E-02
DAV: 5 -0.142844031507E+04 0.58455E-06 -0.15711E-05 588 0.921E-03
72 F= -.14284403E+04 E0= -.14284560E+04 d E =-.385159E-03
curvature: -3.18 expect dE=-0.104E-01 dE for cont linesearch -0.404E-04
ZBRENT: interpolating
opt : 0.5152 next Energy= -1428.440343 (dE=-0.413E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844030395E+04 0.11704E-04 -0.23560E-02 890 0.259E-01 0.333E-02
DAV: 2 -0.142844033913E+04 -0.35178E-04 -0.48186E-04 1004 0.336E-02 0.222E-02
DAV: 3 -0.142844033538E+04 0.37461E-05 -0.12607E-05 548 0.787E-03
73 F= -.14284403E+04 E0= -.14284561E+04 d E =-.405471E-03
curvature: -2.16 expect dE=-0.460E-02 dE for cont linesearch -0.550E-07
trial: gam= 1.19269 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.184E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.212E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844053675E+04 -0.19762E-03 -0.46988E-02 890 0.365E-01 0.458E-02
DAV: 2 -0.142844061612E+04 -0.79376E-04 -0.10151E-03 996 0.482E-02 0.294E-02
DAV: 3 -0.142844060960E+04 0.65260E-05 -0.23215E-05 748 0.105E-02
74 F= -.14284406E+04 E0= -.14284563E+04 d E =-.274215E-03
trial-energy change: -0.000274 1 .order -0.000276 -0.000316 -0.000235
step: 0.5756(harm= 0.5756) dis= 0.00248 next Energy= -1428.440954 (dE=-0.619E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844034691E+04 0.26921E-03 -0.39579E-01 890 0.106E+00 0.141E-01
DAV: 2 -0.142844097486E+04 -0.62795E-03 -0.82476E-03 1020 0.138E-01 0.886E-02
DAV: 3 -0.142844092915E+04 0.45711E-04 -0.22660E-04 1076 0.306E-02 0.516E-02
DAV: 4 -0.142844093080E+04 -0.16457E-05 -0.11431E-04 1004 0.217E-02 0.160E-02
DAV: 5 -0.142844092991E+04 0.89436E-06 -0.18116E-05 628 0.100E-02
75 F= -.14284409E+04 E0= -.14284566E+04 d E =-.594524E-03
curvature: -2.83 expect dE=-0.599E-02 dE for cont linesearch -0.421E-05
trial: gam= 1.09609 g(F)= 0.212E-02 g(S)= 0.000E+00 ort =-0.177E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.271E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844110185E+04 -0.17105E-03 -0.88631E-02 890 0.501E-01 0.655E-02
DAV: 2 -0.142844124996E+04 -0.14811E-03 -0.18759E-03 1012 0.653E-02 0.421E-02
DAV: 3 -0.142844123957E+04 0.10391E-04 -0.45847E-05 948 0.145E-02 0.249E-02
DAV: 4 -0.142844124022E+04 -0.64802E-06 -0.29387E-05 796 0.105E-02
76 F= -.14284412E+04 E0= -.14284569E+04 d E =-.310312E-03
trial-energy change: -0.000310 1 .order -0.000284 -0.000348 -0.000220
step: 0.4924(harm= 0.4924) dis= 0.00252 next Energy= -1428.441403 (dE=-0.473E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844111401E+04 0.12556E-03 -0.26100E-01 890 0.859E-01 0.113E-01
DAV: 2 -0.142844154001E+04 -0.42601E-03 -0.55100E-03 1012 0.112E-01 0.726E-02
DAV: 3 -0.142844150871E+04 0.31301E-04 -0.14370E-04 1084 0.249E-02 0.430E-02
DAV: 4 -0.142844150959E+04 -0.87397E-06 -0.84933E-05 988 0.181E-02
77 F= -.14284415E+04 E0= -.14284572E+04 d E =-.579682E-03
curvature: -3.48 expect dE=-0.702E-02 dE for cont linesearch -0.928E-07
trial: gam= 0.71904 g(F)= 0.202E-02 g(S)= 0.000E+00 ort =-0.269E-04 (trialstep = 0.243E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844178480E+04 -0.27609E-03 -0.92645E-02 890 0.513E-01 0.687E-02
DAV: 2 -0.142844193805E+04 -0.15325E-03 -0.19988E-03 1020 0.683E-02 0.449E-02
DAV: 3 -0.142844192547E+04 0.12578E-04 -0.58755E-05 1036 0.163E-02 0.268E-02
DAV: 4 -0.142844192535E+04 0.11281E-06 -0.33482E-05 812 0.114E-02
78 F= -.14284419E+04 E0= -.14284576E+04 d E =-.415768E-03
trial-energy change: -0.000416 1 .order -0.000370 -0.000487 -0.000253
step: 0.3428(harm= 0.5070) dis= 0.00136 next Energy= -1428.441980 (dE=-0.470E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844199802E+04 -0.72550E-04 -0.15420E-02 890 0.209E-01 0.288E-02
DAV: 2 -0.142844202397E+04 -0.25953E-04 -0.33758E-04 1028 0.282E-02 0.186E-02
DAV: 3 -0.142844202173E+04 0.22421E-05 -0.82867E-06 516 0.682E-03
79 F= -.14284420E+04 E0= -.14284577E+04 d E =-.512141E-03
curvature: -1.24 expect dE=-0.119E-02 dE for cont linesearch -0.474E-04
ZBRENT: increasing intervall
opt : 0.5413 next Energy= -1428.442126 (dE=-0.616E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844200406E+04 0.19909E-04 -0.60789E-02 890 0.416E-01 0.559E-02
DAV: 2 -0.142844209782E+04 -0.93759E-04 -0.12619E-03 1036 0.544E-02 0.363E-02
DAV: 3 -0.142844208990E+04 0.79180E-05 -0.36944E-05 876 0.127E-02
80 F= -.14284421E+04 E0= -.14284578E+04 d E =-.580315E-03
curvature: -2.73 expect dE=-0.621E-02 dE for cont linesearch -0.825E-06
trial: gam= 1.38436 g(F)= 0.228E-02 g(S)= 0.000E+00 ort =-0.696E-04 (trialstep = 0.148E+00)
search vector abs. value= 0.328E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844226904E+04 -0.17122E-03 -0.70504E-02 890 0.444E-01 0.611E-02
DAV: 2 -0.142844237630E+04 -0.10726E-03 -0.14260E-03 1012 0.570E-02 0.384E-02
DAV: 3 -0.142844236847E+04 0.78307E-05 -0.38774E-05 916 0.131E-02
81 F= -.14284424E+04 E0= -.14284580E+04 d E =-.278565E-03
trial-energy change: -0.000279 1 .order -0.000278 -0.000323 -0.000233
step: 0.5293(harm= 0.5293) dis= 0.00305 next Energy= -1428.442667 (dE=-0.578E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844196788E+04 0.40842E-03 -0.46967E-01 890 0.115E+00 0.153E-01
DAV: 2 -0.142844270323E+04 -0.73536E-03 -0.96026E-03 1004 0.147E-01 0.970E-02
DAV: 3 -0.142844264850E+04 0.54736E-04 -0.25815E-04 1060 0.331E-02 0.560E-02
DAV: 4 -0.142844265099E+04 -0.24892E-05 -0.13612E-04 996 0.230E-02 0.164E-02
DAV: 5 -0.142844265012E+04 0.86807E-06 -0.21212E-05 668 0.106E-02
82 F= -.14284427E+04 E0= -.14284583E+04 d E =-.560217E-03
curvature: -3.97 expect dE=-0.133E-01 dE for cont linesearch -0.532E-05
trial: gam= 1.19656 g(F)= 0.334E-02 g(S)= 0.000E+00 ort =-0.210E-03 (trialstep = 0.148E+00)
search vector abs. value= 0.498E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844288169E+04 -0.23070E-03 -0.10857E-01 890 0.552E-01 0.727E-02
DAV: 2 -0.142844306458E+04 -0.18289E-03 -0.22985E-03 1012 0.724E-02 0.465E-02
DAV: 3 -0.142844305159E+04 0.12988E-04 -0.55236E-05 996 0.166E-02 0.278E-02
DAV: 4 -0.142844305221E+04 -0.61921E-06 -0.35129E-05 868 0.119E-02
83 F= -.14284431E+04 E0= -.14284587E+04 d E =-.402090E-03
trial-energy change: -0.000402 1 .order -0.000374 -0.000456 -0.000293
step: 0.4128(harm= 0.4128) dis= 0.00294 next Energy= -1428.443287 (dE=-0.637E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844288324E+04 0.16835E-03 -0.34901E-01 890 0.990E-01 0.131E-01
DAV: 2 -0.142844345563E+04 -0.57239E-03 -0.73697E-03 1012 0.130E-01 0.840E-02
DAV: 3 -0.142844341233E+04 0.43295E-04 -0.18778E-04 1060 0.301E-02 0.504E-02
DAV: 4 -0.142844341333E+04 -0.99750E-06 -0.11693E-04 1012 0.218E-02 0.164E-02
DAV: 5 -0.142844341232E+04 0.10152E-05 -0.19083E-05 644 0.102E-02
84 F= -.14284434E+04 E0= -.14284590E+04 d E =-.762195E-03
curvature: -3.33 expect dE=-0.689E-02 dE for cont linesearch -0.849E-05
trial: gam= 0.44049 g(F)= 0.207E-02 g(S)= 0.000E+00 ort = 0.356E-03 (trialstep = 0.201E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844369256E+04 -0.27923E-03 -0.49422E-02 890 0.375E-01 0.498E-02
DAV: 2 -0.142844377844E+04 -0.85884E-04 -0.10874E-03 1020 0.500E-02 0.327E-02
DAV: 3 -0.142844377126E+04 0.71863E-05 -0.29481E-05 812 0.118E-02
85 F= -.14284438E+04 E0= -.14284594E+04 d E =-.358943E-03
trial-energy change: -0.000359 1 .order -0.000356 -0.000447 -0.000266
step: 0.4956(harm= 0.4956) dis= 0.00173 next Energy= -1428.443964 (dE=-0.552E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844378922E+04 -0.10772E-04 -0.10544E-01 890 0.547E-01 0.753E-02
DAV: 2 -0.142844395693E+04 -0.16772E-03 -0.22311E-03 1028 0.721E-02 0.491E-02
DAV: 3 -0.142844394221E+04 0.14725E-04 -0.70223E-05 1060 0.172E-02 0.286E-02
DAV: 4 -0.142844394155E+04 0.66067E-06 -0.35437E-05 844 0.117E-02
86 F= -.14284439E+04 E0= -.14284595E+04 d E =-.529231E-03
curvature: -1.34 expect dE=-0.281E-02 dE for cont linesearch -0.716E-05
trial: gam= 1.26420 g(F)= 0.210E-02 g(S)= 0.000E+00 ort =-0.254E-03 (trialstep = 0.151E+00)
search vector abs. value= 0.207E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844410332E+04 -0.16111E-03 -0.48911E-02 890 0.372E-01 0.501E-02
DAV: 2 -0.142844418617E+04 -0.82852E-04 -0.10558E-03 1020 0.490E-02 0.312E-02
DAV: 3 -0.142844417990E+04 0.62745E-05 -0.25375E-05 796 0.111E-02
87 F= -.14284442E+04 E0= -.14284598E+04 d E =-.238352E-03
trial-energy change: -0.000238 1 .order -0.000231 -0.000268 -0.000193
step: 0.5381(harm= 0.5381) dis= 0.00249 next Energy= -1428.444419 (dE=-0.478E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844385153E+04 0.33464E-03 -0.31827E-01 890 0.948E-01 0.127E-01
DAV: 2 -0.142844436505E+04 -0.51352E-03 -0.66756E-03 1020 0.123E-01 0.796E-02
DAV: 3 -0.142844432665E+04 0.38401E-04 -0.18107E-04 1068 0.274E-02 0.461E-02
DAV: 4 -0.142844432727E+04 -0.61929E-06 -0.96955E-05 996 0.195E-02
88 F= -.14284443E+04 E0= -.14284599E+04 d E =-.385727E-03
curvature: -3.14 expect dE=-0.945E-02 dE for cont linesearch -0.106E-03
ZBRENT: interpolating
opt : 0.3849 next Energy= -1428.444391 (dE=-0.450E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844427757E+04 0.49087E-04 -0.49663E-02 890 0.375E-01 0.465E-02
DAV: 2 -0.142844435639E+04 -0.78827E-04 -0.10371E-03 1020 0.484E-02 0.305E-02
DAV: 3 -0.142844434924E+04 0.71558E-05 -0.26460E-05 804 0.104E-02
89 F= -.14284443E+04 E0= -.14284600E+04 d E =-.407692E-03
curvature: -1.89 expect dE=-0.350E-02 dE for cont linesearch -0.342E-05
trial: gam= 0.49059 g(F)= 0.185E-02 g(S)= 0.000E+00 ort = 0.193E-03 (trialstep = 0.198E+00)
search vector abs. value= 0.702E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844459175E+04 -0.23536E-03 -0.29399E-02 890 0.290E-01 0.370E-02
DAV: 2 -0.142844464383E+04 -0.52080E-04 -0.68602E-04 1036 0.400E-02 0.242E-02
DAV: 3 -0.142844463840E+04 0.54359E-05 -0.17228E-05 660 0.905E-03
90 F= -.14284446E+04 E0= -.14284602E+04 d E =-.289159E-03
trial-energy change: -0.000289 1 .order -0.000293 -0.000384 -0.000202
step: 0.4160(harm= 0.4160) dis= 0.00097 next Energy= -1428.444753 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844469432E+04 -0.50485E-04 -0.34841E-02 890 0.316E-01 0.450E-02
DAV: 2 -0.142844474627E+04 -0.51947E-04 -0.74548E-04 1052 0.421E-02 0.283E-02
DAV: 3 -0.142844474094E+04 0.53266E-05 -0.22993E-05 716 0.101E-02
91 F= -.14284447E+04 E0= -.14284604E+04 d E =-.391700E-03
curvature: -0.75 expect dE=-0.832E-03 dE for cont linesearch -0.451E-07
trial: gam= 0.70711 g(F)= 0.111E-02 g(S)= 0.000E+00 ort =-0.205E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.459E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844489332E+04 -0.14706E-03 -0.27233E-02 890 0.279E-01 0.393E-02
DAV: 2 -0.142844493587E+04 -0.42544E-04 -0.58416E-04 1028 0.371E-02 0.256E-02
DAV: 3 -0.142844493171E+04 0.41526E-05 -0.19258E-05 716 0.955E-03
92 F= -.14284449E+04 E0= -.14284605E+04 d E =-.190776E-03
trial-energy change: -0.000191 1 .order -0.000195 -0.000264 -0.000126
step: 0.4620(harm= 0.4620) dis= 0.00088 next Energy= -1428.444993 (dE=-0.252E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844495098E+04 -0.15115E-04 -0.22648E-02 890 0.254E-01 0.363E-02
DAV: 2 -0.142844498589E+04 -0.34906E-04 -0.47754E-04 1020 0.333E-02 0.237E-02
DAV: 3 -0.142844498248E+04 0.34083E-05 -0.14786E-05 652 0.845E-03
93 F= -.14284450E+04 E0= -.14284606E+04 d E =-.241541E-03
curvature: -0.97 expect dE=-0.113E-02 dE for cont linesearch -0.675E-07
trial: gam= 0.98893 g(F)= 0.117E-02 g(S)= 0.000E+00 ort =-0.179E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.562E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844514279E+04 -0.15691E-03 -0.32591E-02 890 0.303E-01 0.419E-02
DAV: 2 -0.142844519545E+04 -0.52654E-04 -0.70473E-04 1044 0.403E-02 0.260E-02
DAV: 3 -0.142844519124E+04 0.42094E-05 -0.19523E-05 692 0.905E-03
94 F= -.14284452E+04 E0= -.14284608E+04 d E =-.208759E-03
trial-energy change: -0.000209 1 .order -0.000211 -0.000268 -0.000154
step: 0.5464(harm= 0.5464) dis= 0.00121 next Energy= -1428.445297 (dE=-0.315E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844519420E+04 0.12458E-05 -0.58695E-02 890 0.407E-01 0.562E-02
DAV: 2 -0.142844528825E+04 -0.94043E-04 -0.12544E-03 1036 0.536E-02 0.349E-02
DAV: 3 -0.142844528085E+04 0.73990E-05 -0.35619E-05 892 0.120E-02
95 F= -.14284453E+04 E0= -.14284609E+04 d E =-.298366E-03
curvature: -1.33 expect dE=-0.185E-02 dE for cont linesearch -0.694E-06
trial: gam= 1.19091 g(F)= 0.139E-02 g(S)= 0.000E+00 ort =-0.541E-04 (trialstep = 0.180E+00)
search vector abs. value= 0.923E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844543784E+04 -0.14960E-03 -0.31187E-02 890 0.294E-01 0.414E-02
DAV: 2 -0.142844548347E+04 -0.45627E-04 -0.62804E-04 1020 0.382E-02 0.262E-02
DAV: 3 -0.142844547990E+04 0.35712E-05 -0.17997E-05 652 0.886E-03
96 F= -.14284455E+04 E0= -.14284611E+04 d E =-.199052E-03
trial-energy change: -0.000199 1 .order -0.000202 -0.000238 -0.000165
step: 0.5877(harm= 0.5877) dis= 0.00170 next Energy= -1428.445669 (dE=-0.389E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844541186E+04 0.71614E-04 -0.16087E-01 890 0.669E-01 0.885E-02
DAV: 2 -0.142844566368E+04 -0.25182E-03 -0.33220E-03 1012 0.870E-02 0.569E-02
DAV: 3 -0.142844564439E+04 0.19284E-04 -0.93837E-05 1060 0.192E-02 0.334E-02
DAV: 4 -0.142844564476E+04 -0.36553E-06 -0.51104E-05 940 0.140E-02
97 F= -.14284456E+04 E0= -.14284613E+04 d E =-.363914E-03
curvature: -2.05 expect dE=-0.407E-02 dE for cont linesearch -0.150E-04
trial: gam= 1.40633 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.260E-03 (trialstep = 0.124E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844579832E+04 -0.15393E-03 -0.31046E-02 890 0.294E-01 0.395E-02
DAV: 2 -0.142844585178E+04 -0.53455E-04 -0.67201E-04 1012 0.389E-02 0.255E-02
DAV: 3 -0.142844584769E+04 0.40813E-05 -0.14881E-05 644 0.893E-03
98 F= -.14284458E+04 E0= -.14284615E+04 d E =-.202935E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000203 1 .order -0.000191 -0.000201 -0.000181
step: 0.4951(harm= 1.2498) dis= 0.00206 next Energy= -1428.446658 (dE=-0.101E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844573724E+04 0.11454E-03 -0.27566E-01 890 0.876E-01 0.115E-01
DAV: 2 -0.142844617998E+04 -0.44274E-03 -0.57408E-03 1012 0.114E-01 0.747E-02
DAV: 3 -0.142844614638E+04 0.33599E-04 -0.15093E-04 1076 0.251E-02 0.437E-02
DAV: 4 -0.142844614663E+04 -0.25205E-06 -0.84058E-05 996 0.181E-02
99 F= -.14284461E+04 E0= -.14284617E+04 d E =-.501873E-03
curvature: -4.14 expect dE=-0.825E-02 dE for cont linesearch -0.442E-05
trial: gam= 0.85033 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.198E+00)
search vector abs. value= 0.158E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844637397E+04 -0.22758E-03 -0.65528E-02 890 0.426E-01 0.583E-02
DAV: 2 -0.142844648869E+04 -0.11473E-03 -0.14509E-03 1028 0.566E-02 0.366E-02
DAV: 3 -0.142844647967E+04 0.90222E-05 -0.34952E-05 884 0.127E-02
100 F= -.14284465E+04 E0= -.14284620E+04 d E =-.333039E-03
trial-energy change: -0.000333 1 .order -0.000308 -0.000370 -0.000245
step: 0.5852(harm= 0.5852) dis= 0.00225 next Energy= -1428.446694 (dE=-0.547E-03)