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 0.395720572718E+04 0.39572E+04 -0.29018E+05 890 0.112E+03
DAV: 2 -0.105160620304E+04 -0.50088E+04 -0.48320E+04 1132 0.299E+02
DAV: 3 -0.152529089272E+04 -0.47368E+03 -0.46865E+03 1020 0.972E+01
DAV: 4 -0.153752763137E+04 -0.12237E+02 -0.12181E+02 1092 0.167E+01
DAV: 5 -0.153791206798E+04 -0.38444E+00 -0.38378E+00 1108 0.278E+00 0.624E+01
DAV: 6 -0.144820584302E+04 0.89706E+02 -0.17401E+02 996 0.198E+01 0.340E+01
DAV: 7 -0.143045941478E+04 0.17746E+02 -0.47829E+01 1052 0.114E+01 0.159E+01
DAV: 8 -0.142862283594E+04 0.18366E+01 -0.10665E+01 1036 0.501E+00 0.579E+00
DAV: 9 -0.142857067794E+04 0.52158E-01 -0.13517E+00 1052 0.239E+00 0.200E+00
DAV: 10 -0.142856623561E+04 0.44423E-02 -0.35288E-01 980 0.115E+00 0.744E-01
DAV: 11 -0.142857257006E+04 -0.63345E-02 -0.89304E-02 1012 0.517E-01 0.408E-01
DAV: 12 -0.142857347693E+04 -0.90687E-03 -0.12795E-02 996 0.251E-01 0.234E-01
DAV: 13 -0.142857254013E+04 0.93680E-03 -0.63753E-03 964 0.216E-01 0.112E-01
DAV: 14 -0.142857086618E+04 0.16739E-02 -0.33804E-03 1060 0.156E-01 0.689E-02
DAV: 15 -0.142857030625E+04 0.55993E-03 -0.14308E-03 1028 0.881E-02 0.422E-02
DAV: 16 -0.142857012348E+04 0.18277E-03 -0.24702E-04 1044 0.393E-02 0.254E-02
DAV: 17 -0.142857004612E+04 0.77365E-04 -0.40225E-05 1004 0.271E-02 0.127E-02
DAV: 18 -0.142857001400E+04 0.32116E-04 -0.25051E-05 908 0.242E-02 0.719E-03
DAV: 19 -0.142857000326E+04 0.10736E-04 -0.38454E-05 1012 0.188E-02 0.569E-03
DAV: 20 -0.142856999979E+04 0.34699E-05 -0.15452E-05 740 0.968E-03
1 F= -.14285700E+04 E0= -.14285866E+04 d E =-.142857E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.111E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840318177E+04 0.16682E+00 -0.20111E+01 900 0.752E+00 0.130E+00
DAV: 2 -0.142845417465E+04 -0.50993E-01 -0.72381E-01 1100 0.123E+00 0.796E-01
DAV: 3 -0.142844465385E+04 0.95208E-02 -0.23224E-02 1036 0.296E-01 0.472E-01
DAV: 4 -0.142844225313E+04 0.24007E-02 -0.12627E-02 1028 0.218E-01 0.170E-01
DAV: 5 -0.142844226346E+04 -0.10337E-04 -0.27828E-03 1060 0.103E-01 0.856E-02
DAV: 6 -0.142844224498E+04 0.18482E-04 -0.51225E-04 1012 0.417E-02 0.403E-02
DAV: 7 -0.142844221728E+04 0.27705E-04 -0.10091E-04 996 0.193E-02 0.204E-02
DAV: 8 -0.142844221081E+04 0.64678E-05 -0.27169E-05 820 0.112E-02
2 F= -.14284422E+04 E0= -.14284585E+04 d E =0.127789E+00
trial-energy change: 0.127789 1 .order 0.131905 -0.111107 0.374918
step: 0.2378(harm= 0.2286) dis= 0.00551 next Energy= -1428.583267 (dE=-0.133E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142855999556E+04 -0.11778E+00 -0.11670E+01 900 0.570E+00 0.991E-01
DAV: 2 -0.142859022381E+04 -0.30228E-01 -0.43572E-01 1084 0.955E-01 0.614E-01
DAV: 3 -0.142858475043E+04 0.54734E-02 -0.13679E-02 1036 0.226E-01 0.380E-01
DAV: 4 -0.142858330380E+04 0.14466E-02 -0.78049E-03 1028 0.168E-01 0.143E-01
DAV: 5 -0.142858329612E+04 0.76771E-05 -0.16460E-03 1044 0.804E-02 0.689E-02
DAV: 6 -0.142858328491E+04 0.11204E-04 -0.34171E-04 1012 0.342E-02 0.313E-02
DAV: 7 -0.142858326749E+04 0.17428E-04 -0.64929E-05 988 0.156E-02 0.165E-02
DAV: 8 -0.142858326236E+04 0.51276E-05 -0.15311E-05 652 0.831E-03
3 F= -.14285833E+04 E0= -.14285996E+04 d E =-.132626E-01
curvature: -0.11 expect dE=-0.549E-02 dE for cont linesearch -0.335E-07
trial: gam= 0.43395 g(F)= 0.480E-01 g(S)= 0.000E+00 ort =-0.180E-03 (trialstep = 0.848E+00)
search vector abs. value= 0.688E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142858875397E+04 -0.54865E-02 -0.47233E+00 900 0.374E+00 0.590E-01
DAV: 2 -0.142859848295E+04 -0.97290E-02 -0.13288E-01 1028 0.556E-01 0.403E-01
DAV: 3 -0.142859684994E+04 0.16330E-02 -0.49833E-03 1036 0.151E-01 0.253E-01
DAV: 4 -0.142859657311E+04 0.27682E-03 -0.39150E-03 988 0.112E-01 0.913E-02
DAV: 5 -0.142859658063E+04 -0.75188E-05 -0.53683E-04 1068 0.473E-02 0.459E-02
DAV: 6 -0.142859657836E+04 0.22765E-05 -0.13146E-04 1044 0.217E-02 0.244E-02
DAV: 7 -0.142859657368E+04 0.46734E-05 -0.25504E-05 748 0.105E-02
4 F= -.14285966E+04 E0= -.14286132E+04 d E =-.133113E-01
trial-energy change: -0.013311 1 .order -0.013102 -0.040646 0.014442
step: 0.6291(harm= 0.6254) dis= 0.00920 next Energy= -1428.598432 (dE=-0.152E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142859791841E+04 -0.13401E-02 -0.31332E-01 900 0.964E-01 0.152E-01
DAV: 2 -0.142859853592E+04 -0.61751E-03 -0.87749E-03 1020 0.143E-01 0.104E-01
DAV: 3 -0.142859842427E+04 0.11164E-03 -0.32752E-04 1028 0.389E-02 0.654E-02
DAV: 4 -0.142859840527E+04 0.19001E-04 -0.26396E-04 1012 0.292E-02 0.239E-02
DAV: 5 -0.142859840479E+04 0.48061E-06 -0.34473E-05 804 0.121E-02
5 F= -.14285984E+04 E0= -.14286150E+04 d E =-.151424E-01
curvature: -0.45 expect dE=-0.191E-01 dE for cont linesearch -0.304E-08
trial: gam= 0.87933 g(F)= 0.426E-01 g(S)= 0.000E+00 ort = 0.216E-04 (trialstep = 0.577E+00)
search vector abs. value= 0.958E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142859116547E+04 0.72398E-02 -0.35251E+00 900 0.320E+00 0.496E-01
DAV: 2 -0.142859774097E+04 -0.65755E-02 -0.96840E-02 1052 0.458E-01 0.291E-01
DAV: 3 -0.142859670588E+04 0.10351E-02 -0.31925E-03 1036 0.113E-01 0.172E-01
DAV: 4 -0.142859656253E+04 0.14334E-03 -0.20410E-03 1028 0.807E-02 0.628E-02
DAV: 5 -0.142859656389E+04 -0.13588E-05 -0.30105E-04 1012 0.337E-02 0.296E-02
DAV: 6 -0.142859656282E+04 0.10780E-05 -0.59282E-05 1004 0.140E-02
6 F= -.14285966E+04 E0= -.14286133E+04 d E =0.184198E-02
trial-energy change: 0.001842 1 .order 0.002053 -0.024584 0.028689
step: 0.2698(harm= 0.2664) dis= 0.00479 next Energy= -1428.604171 (dE=-0.577E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860266510E+04 -0.61012E-02 -0.99773E-01 900 0.170E+00 0.264E-01
DAV: 2 -0.142860450112E+04 -0.18360E-02 -0.27866E-02 1052 0.246E-01 0.155E-01
DAV: 3 -0.142860419892E+04 0.30220E-03 -0.90599E-04 1044 0.604E-02 0.929E-02
DAV: 4 -0.142860415754E+04 0.41386E-04 -0.60656E-04 1020 0.437E-02 0.346E-02
DAV: 5 -0.142860415853E+04 -0.99755E-06 -0.88132E-05 988 0.183E-02
7 F= -.14286042E+04 E0= -.14286208E+04 d E =-.575374E-02
curvature: -0.30 expect dE=-0.261E-02 dE for cont linesearch -0.210E-06
trial: gam= 0.21064 g(F)= 0.871E-02 g(S)= 0.000E+00 ort =-0.259E-03 (trialstep = 0.516E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860560865E+04 -0.14511E-02 -0.37024E-01 900 0.105E+00 0.142E-01
DAV: 2 -0.142860631860E+04 -0.70995E-03 -0.96139E-03 1044 0.151E-01 0.904E-02
DAV: 3 -0.142860624606E+04 0.72542E-04 -0.39111E-04 1052 0.357E-02 0.537E-02
DAV: 4 -0.142860622584E+04 0.20217E-04 -0.11313E-04 1020 0.215E-02 0.190E-02
DAV: 5 -0.142860622546E+04 0.38376E-06 -0.19977E-05 668 0.101E-02
8 F= -.14286062E+04 E0= -.14286229E+04 d E =-.206693E-02
trial-energy change: -0.002067 1 .order -0.002059 -0.004465 0.000346
step: 0.4787(harm= 0.4787) dis= 0.00156 next Energy= -1428.606230 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860623525E+04 -0.94030E-05 -0.19116E-03 900 0.752E-02 0.104E-02
DAV: 2 -0.142860623741E+04 -0.21630E-05 -0.46839E-05 836 0.111E-02
9 F= -.14286062E+04 E0= -.14286229E+04 d E =-.207888E-02
curvature: -0.36 expect dE=-0.241E-02 dE for cont linesearch -0.918E-08
trial: gam= 0.76890 g(F)= 0.677E-02 g(S)= 0.000E+00 ort = 0.182E-04 (trialstep = 0.454E+00)
search vector abs. value= 0.144E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860756615E+04 -0.13309E-02 -0.32408E-01 900 0.977E-01 0.126E-01
DAV: 2 -0.142860813534E+04 -0.56919E-03 -0.73233E-03 1060 0.130E-01 0.818E-02
DAV: 3 -0.142860808897E+04 0.46371E-04 -0.23944E-04 1060 0.303E-02 0.502E-02
DAV: 4 -0.142860807805E+04 0.10919E-04 -0.10427E-04 988 0.195E-02 0.167E-02
DAV: 5 -0.142860807836E+04 -0.31085E-06 -0.17489E-05 612 0.977E-03
10 F= -.14286081E+04 E0= -.14286248E+04 d E =-.184095E-02
trial-energy change: -0.001841 1 .order -0.001843 -0.003080 -0.000606
step: 0.5649(harm= 0.5649) dis= 0.00223 next Energy= -1428.608154 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860812216E+04 -0.44102E-04 -0.19450E-02 900 0.239E-01 0.322E-02
DAV: 2 -0.142860815831E+04 -0.36154E-04 -0.44692E-04 1060 0.319E-02 0.203E-02
DAV: 3 -0.142860815576E+04 0.25508E-05 -0.11893E-05 564 0.747E-03
11 F= -.14286082E+04 E0= -.14286249E+04 d E =-.191835E-02
curvature: -0.60 expect dE=-0.411E-02 dE for cont linesearch -0.243E-06
trial: gam= 1.01140 g(F)= 0.686E-02 g(S)= 0.000E+00 ort = 0.764E-04 (trialstep = 0.315E+00)
search vector abs. value= 0.217E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860903246E+04 -0.87415E-03 -0.25925E-01 900 0.873E-01 0.115E-01
DAV: 2 -0.142860955489E+04 -0.52243E-03 -0.63780E-03 1044 0.120E-01 0.713E-02
DAV: 3 -0.142860952264E+04 0.32251E-04 -0.19145E-04 1044 0.267E-02 0.439E-02
DAV: 4 -0.142860951778E+04 0.48554E-05 -0.73825E-05 1004 0.186E-02
12 F= -.14286095E+04 E0= -.14286264E+04 d E =-.136203E-02
trial-energy change: -0.001362 1 .order -0.001332 -0.002186 -0.000479
step: 0.4036(harm= 0.4036) dis= 0.00217 next Energy= -1428.609555 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860956004E+04 -0.37404E-04 -0.20352E-02 900 0.245E-01 0.364E-02
DAV: 2 -0.142860959981E+04 -0.39768E-04 -0.50222E-04 1052 0.341E-02 0.214E-02
DAV: 3 -0.142860959721E+04 0.25962E-05 -0.14609E-05 612 0.820E-03
13 F= -.14286096E+04 E0= -.14286264E+04 d E =-.144146E-02
curvature: -0.63 expect dE=-0.243E-02 dE for cont linesearch -0.145E-05
trial: gam= 0.54466 g(F)= 0.384E-02 g(S)= 0.000E+00 ort = 0.223E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.105E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861033550E+04 -0.73569E-03 -0.12910E-01 900 0.612E-01 0.820E-02
DAV: 2 -0.142861056712E+04 -0.23162E-03 -0.29891E-03 1020 0.834E-02 0.516E-02
DAV: 3 -0.142861055018E+04 0.16942E-04 -0.89987E-05 1068 0.190E-02 0.312E-02
DAV: 4 -0.142861054838E+04 0.17991E-05 -0.43776E-05 948 0.135E-02
14 F= -.14286105E+04 E0= -.14286274E+04 d E =-.951164E-03
trial-energy change: -0.000951 1 .order -0.000936 -0.001318 -0.000553
step: 0.5736(harm= 0.5736) dis= 0.00246 next Energy= -1428.610733 (dE=-0.114E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861066104E+04 -0.11086E-03 -0.67706E-02 900 0.443E-01 0.609E-02
DAV: 2 -0.142861078476E+04 -0.12373E-03 -0.15921E-03 1020 0.613E-02 0.377E-02
DAV: 3 -0.142861077588E+04 0.88789E-05 -0.46967E-05 956 0.144E-02
15 F= -.14286108E+04 E0= -.14286276E+04 d E =-.117867E-02
curvature: -0.76 expect dE=-0.258E-02 dE for cont linesearch -0.216E-05
trial: gam= 0.86570 g(F)= 0.338E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861143509E+04 -0.65032E-03 -0.15318E-01 900 0.662E-01 0.894E-02
DAV: 2 -0.142861168799E+04 -0.25291E-03 -0.33173E-03 1020 0.870E-02 0.548E-02
DAV: 3 -0.142861167348E+04 0.14512E-04 -0.10429E-04 1052 0.190E-02 0.321E-02
DAV: 4 -0.142861167233E+04 0.11511E-05 -0.39948E-05 908 0.138E-02
16 F= -.14286117E+04 E0= -.14286285E+04 d E =-.896447E-03
trial-energy change: -0.000896 1 .order -0.000868 -0.001225 -0.000512
step: 0.5954(harm= 0.5954) dis= 0.00253 next Energy= -1428.611828 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861177214E+04 -0.98656E-04 -0.79298E-02 890 0.476E-01 0.644E-02
DAV: 2 -0.142861190776E+04 -0.13563E-03 -0.17611E-03 1028 0.637E-02 0.385E-02
DAV: 3 -0.142861190026E+04 0.75005E-05 -0.52491E-05 983 0.142E-02
17 F= -.14286119E+04 E0= -.14286287E+04 d E =-.112438E-02
curvature: -0.98 expect dE=-0.375E-02 dE for cont linesearch -0.372E-05
trial: gam= 1.12492 g(F)= 0.384E-02 g(S)= 0.000E+00 ort = 0.210E-03 (trialstep = 0.242E+00)
search vector abs. value= 0.190E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861247615E+04 -0.56839E-03 -0.12259E-01 890 0.590E-01 0.815E-02
DAV: 2 -0.142861268272E+04 -0.20656E-03 -0.26887E-03 1020 0.778E-02 0.499E-02
DAV: 3 -0.142861267002E+04 0.12701E-04 -0.81187E-05 1047 0.172E-02 0.289E-02
DAV: 4 -0.142861266849E+04 0.15285E-05 -0.33998E-05 804 0.129E-02
18 F= -.14286127E+04 E0= -.14286295E+04 d E =-.768226E-03
trial-energy change: -0.000768 1 .order -0.000742 -0.000987 -0.000496
step: 0.4861(harm= 0.4861) dis= 0.00250 next Energy= -1428.612892 (dE=-0.992E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861277326E+04 -0.10324E-03 -0.12574E-01 890 0.598E-01 0.804E-02
DAV: 2 -0.142861299741E+04 -0.22415E-03 -0.28432E-03 1020 0.802E-02 0.484E-02
DAV: 3 -0.142861298403E+04 0.13384E-04 -0.78801E-05 1044 0.177E-02 0.293E-02
DAV: 4 -0.142861298203E+04 0.20021E-05 -0.36096E-05 868 0.134E-02
19 F= -.14286130E+04 E0= -.14286299E+04 d E =-.108177E-02
curvature: -1.13 expect dE=-0.406E-02 dE for cont linesearch -0.196E-05
trial: gam= 0.93923 g(F)= 0.359E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.207E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861354193E+04 -0.55790E-03 -0.15502E-01 890 0.662E-01 0.887E-02
DAV: 2 -0.142861380739E+04 -0.26547E-03 -0.33824E-03 1012 0.875E-02 0.550E-02
DAV: 3 -0.142861379057E+04 0.16824E-04 -0.99717E-05 1060 0.193E-02 0.327E-02
DAV: 4 -0.142861378849E+04 0.20806E-05 -0.43635E-05 932 0.138E-02
20 F= -.14286138E+04 E0= -.14286307E+04 d E =-.806461E-03
trial-energy change: -0.000806 1 .order -0.000761 -0.001005 -0.000518
step: 0.4184(harm= 0.5509) dis= 0.00212 next Energy= -1428.613944 (dE=-0.962E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861395563E+04 -0.16506E-03 -0.50098E-02 900 0.376E-01 0.517E-02
DAV: 2 -0.142861404241E+04 -0.86778E-04 -0.10996E-03 1012 0.499E-02 0.315E-02
DAV: 3 -0.142861403698E+04 0.54277E-05 -0.29731E-05 788 0.111E-02
21 F= -.14286140E+04 E0= -.14286309E+04 d E =-.105495E-02
curvature: -1.18 expect dE=-0.287E-02 dE for cont linesearch -0.756E-04
ZBRENT: increasing intervall
opt : 0.7215 next Energy= -1428.614145 (dE=-0.116E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861377251E+04 0.26990E-03 -0.19872E-01 890 0.750E-01 0.101E-01
DAV: 2 -0.142861410050E+04 -0.32799E-03 -0.42244E-03 1012 0.977E-02 0.635E-02
DAV: 3 -0.142861407909E+04 0.21409E-04 -0.12976E-04 1060 0.217E-02 0.370E-02
DAV: 4 -0.142861407648E+04 0.26031E-05 -0.53746E-05 988 0.152E-02
22 F= -.14286141E+04 E0= -.14286309E+04 d E =-.109446E-02
curvature: -1.70 expect dE=-0.123E-01 dE for cont linesearch -0.100E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5730 next Energy= -1428.614158 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861405897E+04 0.20115E-04 -0.47744E-02 890 0.368E-01 0.459E-02
DAV: 2 -0.142861413923E+04 -0.80252E-04 -0.10327E-03 988 0.482E-02 0.302E-02
DAV: 3 -0.142861413295E+04 0.62800E-05 -0.28410E-05 804 0.105E-02
23 F= -.14286141E+04 E0= -.14286310E+04 d E =-.115092E-02
curvature: -1.39 expect dE=-0.607E-02 dE for cont linesearch -0.852E-06
trial: gam= 1.29729 g(F)= 0.437E-02 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.172E+00)
search vector abs. value= 0.394E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861457949E+04 -0.44026E-03 -0.12003E-01 890 0.583E-01 0.727E-02
DAV: 2 -0.142861479204E+04 -0.21255E-03 -0.26335E-03 988 0.771E-02 0.473E-02
DAV: 3 -0.142861477708E+04 0.14963E-04 -0.64689E-05 1044 0.166E-02 0.289E-02
DAV: 4 -0.142861477448E+04 0.26009E-05 -0.34328E-05 828 0.124E-02
24 F= -.14286148E+04 E0= -.14286317E+04 d E =-.641533E-03
trial-energy change: -0.000642 1 .order -0.000628 -0.000776 -0.000480
step: 0.4502(harm= 0.4502) dis= 0.00335 next Energy= -1428.615149 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861477152E+04 0.55552E-05 -0.31262E-01 890 0.940E-01 0.124E-01
DAV: 2 -0.142861529763E+04 -0.52611E-03 -0.66954E-03 1004 0.123E-01 0.788E-02
DAV: 3 -0.142861526257E+04 0.35066E-04 -0.17320E-04 1052 0.270E-02 0.473E-02
DAV: 4 -0.142861525999E+04 0.25765E-05 -0.91271E-05 996 0.200E-02
25 F= -.14286153E+04 E0= -.14286321E+04 d E =-.112704E-02
curvature: -1.97 expect dE=-0.701E-02 dE for cont linesearch -0.213E-05
trial: gam= 0.66387 g(F)= 0.357E-02 g(S)= 0.000E+00 ort = 0.207E-03 (trialstep = 0.228E+00)
search vector abs. value= 0.212E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861581053E+04 -0.54797E-03 -0.10730E-01 890 0.551E-01 0.750E-02
DAV: 2 -0.142861598538E+04 -0.17484E-03 -0.23036E-03 1036 0.728E-02 0.474E-02
DAV: 3 -0.142861597305E+04 0.12326E-04 -0.66090E-05 1052 0.161E-02 0.281E-02
DAV: 4 -0.142861597261E+04 0.43689E-06 -0.33148E-05 788 0.120E-02
26 F= -.14286160E+04 E0= -.14286329E+04 d E =-.712624E-03
trial-energy change: -0.000713 1 .order -0.000674 -0.000843 -0.000506
step: 0.5697(harm= 0.5697) dis= 0.00357 next Energy= -1428.616315 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861602040E+04 -0.47351E-04 -0.24229E-01 890 0.828E-01 0.110E-01
DAV: 2 -0.142861641791E+04 -0.39751E-03 -0.51692E-03 1028 0.109E-01 0.702E-02
DAV: 3 -0.142861638850E+04 0.29418E-04 -0.14266E-04 1060 0.236E-02 0.416E-02
DAV: 4 -0.142861638646E+04 0.20386E-05 -0.75651E-05 988 0.179E-02
27 F= -.14286164E+04 E0= -.14286333E+04 d E =-.112647E-02
curvature: -1.63 expect dE=-0.639E-02 dE for cont linesearch -0.292E-05
trial: gam= 1.25446 g(F)= 0.392E-02 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.171E+00)
search vector abs. value= 0.368E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861679324E+04 -0.40475E-03 -0.10121E-01 890 0.535E-01 0.713E-02
DAV: 2 -0.142861696032E+04 -0.16708E-03 -0.21275E-03 996 0.694E-02 0.456E-02
DAV: 3 -0.142861695017E+04 0.10148E-04 -0.58661E-05 1044 0.154E-02 0.272E-02
DAV: 4 -0.142861695032E+04 -0.14741E-06 -0.28791E-05 764 0.114E-02
28 F= -.14286170E+04 E0= -.14286339E+04 d E =-.563864E-03
trial-energy change: -0.000564 1 .order -0.000525 -0.000626 -0.000424
step: 0.5286(harm= 0.5286) dis= 0.00458 next Energy= -1428.617357 (dE=-0.970E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861671198E+04 0.23819E-03 -0.44439E-01 890 0.112E+00 0.145E-01
DAV: 2 -0.142861743821E+04 -0.72623E-03 -0.92373E-03 988 0.144E-01 0.945E-02
DAV: 3 -0.142861739059E+04 0.47625E-04 -0.25529E-04 1076 0.312E-02 0.557E-02
DAV: 4 -0.142861738831E+04 0.22757E-05 -0.11995E-04 1020 0.228E-02 0.177E-02
DAV: 5 -0.142861738734E+04 0.96599E-06 -0.21738E-05 676 0.105E-02
29 F= -.14286174E+04 E0= -.14286343E+04 d E =-.100089E-02
curvature: -2.65 expect dE=-0.118E-01 dE for cont linesearch -0.616E-05
trial: gam= 1.09413 g(F)= 0.446E-02 g(S)= 0.000E+00 ort =-0.292E-03 (trialstep = 0.186E+00)
search vector abs. value= 0.479E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861777388E+04 -0.38557E-03 -0.15956E-01 890 0.670E-01 0.869E-02
DAV: 2 -0.142861804386E+04 -0.26998E-03 -0.33455E-03 988 0.860E-02 0.554E-02
DAV: 3 -0.142861802829E+04 0.15577E-04 -0.83761E-05 1068 0.186E-02 0.329E-02
DAV: 4 -0.142861802836E+04 -0.71734E-07 -0.39542E-05 908 0.137E-02
30 F= -.14286180E+04 E0= -.14286349E+04 d E =-.641013E-03
trial-energy change: -0.000641 1 .order -0.000610 -0.000771 -0.000448
step: 0.4449(harm= 0.4449) dis= 0.00450 next Energy= -1428.618309 (dE=-0.921E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861795004E+04 0.78244E-04 -0.30808E-01 890 0.931E-01 0.122E-01
DAV: 2 -0.142861845505E+04 -0.50501E-03 -0.63901E-03 988 0.119E-01 0.775E-02
DAV: 3 -0.142861842473E+04 0.30319E-04 -0.16833E-04 1068 0.260E-02 0.459E-02
DAV: 4 -0.142861842421E+04 0.52094E-06 -0.75379E-05 1028 0.190E-02
31 F= -.14286184E+04 E0= -.14286353E+04 d E =-.103687E-02
curvature: -2.57 expect dE=-0.796E-02 dE for cont linesearch -0.591E-06
trial: gam= 0.49638 g(F)= 0.309E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.238E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861890208E+04 -0.47734E-03 -0.85142E-02 890 0.492E-01 0.663E-02
DAV: 2 -0.142861904542E+04 -0.14335E-03 -0.18322E-03 1020 0.647E-02 0.419E-02
DAV: 3 -0.142861903516E+04 0.10262E-04 -0.55781E-05 1020 0.143E-02 0.243E-02
DAV: 4 -0.142861903426E+04 0.90030E-06 -0.21687E-05 620 0.104E-02
32 F= -.14286190E+04 E0= -.14286359E+04 d E =-.610051E-03
trial-energy change: -0.000610 1 .order -0.000580 -0.000748 -0.000412
step: 0.5292(harm= 0.5292) dis= 0.00285 next Energy= -1428.619256 (dE=-0.832E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861911083E+04 -0.75671E-04 -0.12757E-01 890 0.602E-01 0.792E-02
DAV: 2 -0.142861932512E+04 -0.21429E-03 -0.27292E-03 1020 0.787E-02 0.504E-02
DAV: 3 -0.142861930881E+04 0.16310E-04 -0.79260E-05 1068 0.170E-02 0.294E-02
DAV: 4 -0.142861930701E+04 0.18035E-05 -0.33602E-05 788 0.125E-02
33 F= -.14286193E+04 E0= -.14286361E+04 d E =-.882795E-03
curvature: -1.26 expect dE=-0.369E-02 dE for cont linesearch -0.976E-06
trial: gam= 1.05536 g(F)= 0.292E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.194E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861964249E+04 -0.33368E-03 -0.10158E-01 890 0.537E-01 0.711E-02
DAV: 2 -0.142861981612E+04 -0.17363E-03 -0.21948E-03 1020 0.705E-02 0.462E-02
DAV: 3 -0.142861980223E+04 0.13887E-04 -0.61344E-05 1028 0.165E-02 0.280E-02
DAV: 4 -0.142861980126E+04 0.97742E-06 -0.32820E-05 812 0.124E-02
34 F= -.14286198E+04 E0= -.14286366E+04 d E =-.494252E-03
trial-energy change: -0.000494 1 .order -0.000467 -0.000643 -0.000291
step: 0.4189(harm= 0.4189) dis= 0.00232 next Energy= -1428.619895 (dE=-0.588E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861982991E+04 -0.27671E-04 -0.69722E-02 890 0.445E-01 0.602E-02
DAV: 2 -0.142861994823E+04 -0.11833E-03 -0.15057E-03 1020 0.588E-02 0.386E-02
DAV: 3 -0.142861993906E+04 0.91699E-05 -0.43347E-05 964 0.139E-02
35 F= -.14286199E+04 E0= -.14286367E+04 d E =-.632058E-03
curvature: -1.45 expect dE=-0.324E-02 dE for cont linesearch -0.859E-06
trial: gam= 0.68082 g(F)= 0.224E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.114E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862029163E+04 -0.34339E-03 -0.79439E-02 890 0.474E-01 0.652E-02
DAV: 2 -0.142862041804E+04 -0.12641E-03 -0.16440E-03 1012 0.609E-02 0.427E-02
DAV: 3 -0.142862040800E+04 0.10039E-04 -0.48790E-05 948 0.141E-02 0.246E-02
DAV: 4 -0.142862040794E+04 0.62028E-07 -0.21604E-05 636 0.103E-02
36 F= -.14286204E+04 E0= -.14286372E+04 d E =-.468874E-03
trial-energy change: -0.000469 1 .order -0.000462 -0.000617 -0.000307
step: 0.5311(harm= 0.5311) dis= 0.00191 next Energy= -1428.620553 (dE=-0.614E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862045754E+04 -0.49537E-04 -0.78358E-02 890 0.470E-01 0.626E-02
DAV: 2 -0.142862059035E+04 -0.13281E-03 -0.16783E-03 1012 0.621E-02 0.408E-02
DAV: 3 -0.142862058035E+04 0.99989E-05 -0.46956E-05 948 0.145E-02
37 F= -.14286206E+04 E0= -.14286373E+04 d E =-.641285E-03
curvature: -1.31 expect dE=-0.290E-02 dE for cont linesearch -0.176E-05
trial: gam= 0.98333 g(F)= 0.222E-02 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.270E+00)
search vector abs. value= 0.135E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862092537E+04 -0.33502E-03 -0.96514E-02 890 0.521E-01 0.713E-02
DAV: 2 -0.142862107297E+04 -0.14760E-03 -0.19479E-03 1004 0.664E-02 0.459E-02
DAV: 3 -0.142862106310E+04 0.98757E-05 -0.63581E-05 1036 0.149E-02
38 F= -.14286211E+04 E0= -.14286378E+04 d E =-.482748E-03
trial-energy change: -0.000483 1 .order -0.000476 -0.000632 -0.000320
step: 0.5470(harm= 0.5470) dis= 0.00212 next Energy= -1428.621220 (dE=-0.640E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862109253E+04 -0.19555E-04 -0.10099E-01 890 0.532E-01 0.721E-02
DAV: 2 -0.142862124786E+04 -0.15533E-03 -0.20154E-03 1004 0.671E-02 0.462E-02
DAV: 3 -0.142862123795E+04 0.99066E-05 -0.63493E-05 1004 0.147E-02
39 F= -.14286212E+04 E0= -.14286379E+04 d E =-.657600E-03
curvature: -1.57 expect dE=-0.333E-02 dE for cont linesearch -0.616E-08
trial: gam= 0.98272 g(F)= 0.212E-02 g(S)= 0.000E+00 ort = 0.726E-05 (trialstep = 0.290E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862151697E+04 -0.26912E-03 -0.12499E-01 890 0.593E-01 0.786E-02
DAV: 2 -0.142862171972E+04 -0.20275E-03 -0.25715E-03 1004 0.749E-02 0.508E-02
DAV: 3 -0.142862170762E+04 0.12107E-04 -0.72732E-05 1052 0.160E-02 0.288E-02
DAV: 4 -0.142862170767E+04 -0.53144E-07 -0.27539E-05 764 0.112E-02
40 F= -.14286217E+04 E0= -.14286384E+04 d E =-.469720E-03
trial-energy change: -0.000470 1 .order -0.000442 -0.000615 -0.000268
step: 0.5137(harm= 0.5137) dis= 0.00217 next Energy= -1428.621783 (dE=-0.545E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862172450E+04 -0.16888E-04 -0.75505E-02 890 0.461E-01 0.598E-02
DAV: 2 -0.142862185501E+04 -0.13051E-03 -0.16096E-03 1004 0.594E-02 0.384E-02
DAV: 3 -0.142862184729E+04 0.77252E-05 -0.40059E-05 908 0.126E-02
41 F= -.14286218E+04 E0= -.14286385E+04 d E =-.609341E-03
curvature: -1.83 expect dE=-0.382E-02 dE for cont linesearch -0.381E-05
trial: gam= 0.88697 g(F)= 0.209E-02 g(S)= 0.000E+00 ort = 0.177E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.143E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862213064E+04 -0.27562E-03 -0.16637E-01 890 0.685E-01 0.901E-02
DAV: 2 -0.142862241044E+04 -0.27980E-03 -0.35156E-03 996 0.876E-02 0.579E-02
DAV: 3 -0.142862239226E+04 0.18187E-04 -0.97829E-05 1060 0.190E-02 0.333E-02
DAV: 4 -0.142862239122E+04 0.10340E-05 -0.38838E-05 908 0.135E-02
42 F= -.14286224E+04 E0= -.14286390E+04 d E =-.543933E-03
trial-energy change: -0.000544 1 .order -0.000516 -0.000751 -0.000281
step: 0.5346(harm= 0.5346) dis= 0.00209 next Energy= -1428.622448 (dE=-0.600E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862241104E+04 -0.18784E-04 -0.60054E-02 890 0.411E-01 0.550E-02
DAV: 2 -0.142862251659E+04 -0.10555E-03 -0.13106E-03 996 0.538E-02 0.346E-02
DAV: 3 -0.142862250995E+04 0.66321E-05 -0.34503E-05 868 0.120E-02
43 F= -.14286225E+04 E0= -.14286391E+04 d E =-.662666E-03
curvature: -1.70 expect dE=-0.341E-02 dE for cont linesearch -0.605E-05
trial: gam= 0.96846 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.225E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.159E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862270996E+04 -0.19338E-03 -0.19504E-01 890 0.741E-01 0.966E-02
DAV: 2 -0.142862303531E+04 -0.32534E-03 -0.41085E-03 988 0.946E-02 0.624E-02
DAV: 3 -0.142862301377E+04 0.21536E-04 -0.11728E-04 1076 0.206E-02 0.356E-02
DAV: 4 -0.142862301243E+04 0.13466E-05 -0.43660E-05 916 0.148E-02
44 F= -.14286230E+04 E0= -.14286395E+04 d E =-.502471E-03
trial-energy change: -0.000502 1 .order -0.000472 -0.000751 -0.000193
step: 0.4550(harm= 0.4550) dis= 0.00182 next Energy= -1428.623016 (dE=-0.506E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862303039E+04 -0.16616E-04 -0.23732E-02 890 0.258E-01 0.351E-02
DAV: 2 -0.142862307160E+04 -0.41211E-04 -0.51692E-04 1004 0.337E-02 0.217E-02
DAV: 3 -0.142862306892E+04 0.26828E-05 -0.12422E-05 628 0.757E-03
45 F= -.14286231E+04 E0= -.14286395E+04 d E =-.558962E-03
curvature: -1.62 expect dE=-0.257E-02 dE for cont linesearch -0.694E-05
trial: gam= 0.77848 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.260E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862328527E+04 -0.21367E-03 -0.16346E-01 890 0.677E-01 0.873E-02
DAV: 2 -0.142862356132E+04 -0.27605E-03 -0.34751E-03 1004 0.872E-02 0.561E-02
DAV: 3 -0.142862354337E+04 0.17950E-04 -0.94183E-05 1060 0.186E-02 0.328E-02
DAV: 4 -0.142862354321E+04 0.15670E-06 -0.42502E-05 916 0.136E-02
46 F= -.14286235E+04 E0= -.14286400E+04 d E =-.474294E-03
trial-energy change: -0.000474 1 .order -0.000443 -0.000644 -0.000241
step: 0.5778(harm= 0.5778) dis= 0.00212 next Energy= -1428.623584 (dE=-0.515E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862356939E+04 -0.26018E-04 -0.59249E-02 890 0.407E-01 0.539E-02
DAV: 2 -0.142862367308E+04 -0.10370E-03 -0.12917E-03 1004 0.534E-02 0.339E-02
DAV: 3 -0.142862366670E+04 0.63830E-05 -0.32169E-05 820 0.116E-02
47 F= -.14286237E+04 E0= -.14286401E+04 d E =-.597783E-03
curvature: -1.88 expect dE=-0.322E-02 dE for cont linesearch -0.143E-04
trial: gam= 1.02555 g(F)= 0.171E-02 g(S)= 0.000E+00 ort = 0.297E-03 (trialstep = 0.323E+00)
search vector abs. value= 0.145E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862388581E+04 -0.21273E-03 -0.16106E-01 890 0.671E-01 0.886E-02
DAV: 2 -0.142862415370E+04 -0.26788E-03 -0.34198E-03 988 0.864E-02 0.570E-02
DAV: 3 -0.142862413552E+04 0.18174E-04 -0.94117E-05 1060 0.186E-02 0.330E-02
DAV: 4 -0.142862413607E+04 -0.54152E-06 -0.44260E-05 924 0.138E-02
48 F= -.14286241E+04 E0= -.14286406E+04 d E =-.469365E-03
trial-energy change: -0.000469 1 .order -0.000435 -0.000652 -0.000217
step: 0.4839(harm= 0.4839) dis= 0.00203 next Energy= -1428.624155 (dE=-0.488E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862416143E+04 -0.25909E-04 -0.40362E-02 890 0.335E-01 0.451E-02
DAV: 2 -0.142862423282E+04 -0.71390E-04 -0.89118E-04 996 0.443E-02 0.283E-02
DAV: 3 -0.142862422835E+04 0.44698E-05 -0.20759E-05 716 0.953E-03
49 F= -.14286242E+04 E0= -.14286407E+04 d E =-.561653E-03
curvature: -1.74 expect dE=-0.274E-02 dE for cont linesearch -0.117E-04
trial: gam= 0.93945 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.312E-03 (trialstep = 0.344E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862435520E+04 -0.12238E-03 -0.18793E-01 890 0.724E-01 0.925E-02
DAV: 2 -0.142862467602E+04 -0.32082E-03 -0.40070E-03 996 0.929E-02 0.612E-02
DAV: 3 -0.142862465360E+04 0.22414E-04 -0.10433E-04 1060 0.196E-02 0.353E-02
DAV: 4 -0.142862465307E+04 0.53928E-06 -0.46479E-05 924 0.139E-02
50 F= -.14286247E+04 E0= -.14286411E+04 d E =-.424712E-03
trial-energy change: -0.000425 1 .order -0.000387 -0.000643 -0.000131
step: 0.4329(harm= 0.4329) dis= 0.00181 next Energy= -1428.624633 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862466937E+04 -0.15762E-04 -0.12600E-02 890 0.187E-01 0.252E-02
DAV: 2 -0.142862469257E+04 -0.23206E-04 -0.27950E-04 1004 0.247E-02 0.160E-02
DAV: 3 -0.142862469113E+04 0.14378E-05 -0.56947E-06 540 0.538E-03
51 F= -.14286247E+04 E0= -.14286411E+04 d E =-.462781E-03
curvature: -1.74 expect dE=-0.220E-02 dE for cont linesearch -0.921E-05
ZBRENT: increasing intervall
opt : 0.6096 next Energy= -1428.624723 (dE=-0.495E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862460282E+04 0.89749E-04 -0.49416E-02 890 0.371E-01 0.476E-02
DAV: 2 -0.142862468684E+04 -0.84019E-04 -0.10478E-03 996 0.475E-02 0.314E-02
DAV: 3 -0.142862468080E+04 0.60398E-05 -0.24630E-05 780 0.100E-02
52 F= -.14286247E+04 E0= -.14286410E+04 d E =-.452449E-03
curvature: -6.08 expect dE=-0.166E-01 dE for cont linesearch -0.566E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5089 next Energy= -1428.624702 (dE=-0.473E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862467274E+04 0.14105E-04 -0.16536E-02 890 0.215E-01 0.249E-02
DAV: 2 -0.142862470432E+04 -0.31583E-04 -0.38899E-04 964 0.290E-02 0.174E-02
DAV: 3 -0.142862470150E+04 0.28169E-05 -0.76482E-06 556 0.585E-03
53 F= -.14286247E+04 E0= -.14286411E+04 d E =-.473150E-03
curvature: -1.15 expect dE=-0.214E-02 dE for cont linesearch -0.686E-07
trial: gam= 1.36251 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.299E-04 (trialstep = 0.191E+00)
search vector abs. value= 0.296E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862480445E+04 -0.10013E-03 -0.11543E-01 890 0.564E-01 0.680E-02
DAV: 2 -0.142862500814E+04 -0.20369E-03 -0.24653E-03 964 0.720E-02 0.453E-02
DAV: 3 -0.142862499478E+04 0.13353E-04 -0.52820E-05 996 0.139E-02 0.265E-02
DAV: 4 -0.142862499409E+04 0.68871E-06 -0.26575E-05 772 0.107E-02
54 F= -.14286250E+04 E0= -.14286413E+04 d E =-.292591E-03
trial-energy change: -0.000293 1 .order -0.000271 -0.000347 -0.000195
step: 0.4371(harm= 0.4371) dis= 0.00271 next Energy= -1428.625099 (dE=-0.397E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862489971E+04 0.95072E-04 -0.19107E-01 890 0.725E-01 0.903E-02
DAV: 2 -0.142862523076E+04 -0.33105E-03 -0.40202E-03 980 0.920E-02 0.591E-02
DAV: 3 -0.142862521052E+04 0.20242E-04 -0.88042E-05 1068 0.181E-02 0.342E-02
DAV: 4 -0.142862521111E+04 -0.59278E-06 -0.43188E-05 916 0.133E-02
55 F= -.14286252E+04 E0= -.14286415E+04 d E =-.509610E-03
curvature: -3.56 expect dE=-0.637E-02 dE for cont linesearch -0.512E-05
trial: gam= 0.41860 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.206E-03 (trialstep = 0.240E+00)
search vector abs. value= 0.715E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862547831E+04 -0.26779E-03 -0.46960E-02 890 0.365E-01 0.475E-02
DAV: 2 -0.142862556518E+04 -0.86872E-04 -0.10886E-03 1020 0.496E-02 0.313E-02
DAV: 3 -0.142862555809E+04 0.70933E-05 -0.31725E-05 828 0.110E-02
56 F= -.14286256E+04 E0= -.14286419E+04 d E =-.346974E-03
trial-energy change: -0.000347 1 .order -0.000332 -0.000451 -0.000213
step: 0.4542(harm= 0.4542) dis= 0.00134 next Energy= -1428.625638 (dE=-0.427E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862557775E+04 -0.12568E-04 -0.36430E-02 890 0.322E-01 0.443E-02
DAV: 2 -0.142862563809E+04 -0.60341E-04 -0.79662E-04 1020 0.426E-02 0.291E-02
DAV: 3 -0.142862563262E+04 0.54701E-05 -0.26087E-05 772 0.988E-03
57 F= -.14286256E+04 E0= -.14286420E+04 d E =-.421506E-03
curvature: -0.86 expect dE=-0.141E-02 dE for cont linesearch -0.255E-05
trial: gam= 1.16936 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.145E-03 (trialstep = 0.183E+00)
search vector abs. value= 0.111E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862577536E+04 -0.13727E-03 -0.41139E-02 890 0.340E-01 0.443E-02
DAV: 2 -0.142862584357E+04 -0.68205E-04 -0.86714E-04 1012 0.438E-02 0.290E-02
DAV: 3 -0.142862583847E+04 0.50933E-05 -0.22765E-05 772 0.957E-03
58 F= -.14286258E+04 E0= -.14286422E+04 d E =-.205853E-03
trial-energy change: -0.000206 1 .order -0.000207 -0.000267 -0.000147
step: 0.4047(harm= 0.4047) dis= 0.00153 next Energy= -1428.625929 (dE=-0.296E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862582825E+04 0.15319E-04 -0.60510E-02 890 0.412E-01 0.535E-02
DAV: 2 -0.142862592801E+04 -0.99760E-04 -0.12683E-03 1012 0.529E-02 0.350E-02
DAV: 3 -0.142862592072E+04 0.72872E-05 -0.34723E-05 868 0.115E-02
59 F= -.14286259E+04 E0= -.14286423E+04 d E =-.288100E-03
curvature: -1.53 expect dE=-0.262E-02 dE for cont linesearch -0.226E-06
trial: gam= 0.65884 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.404E-04 (trialstep = 0.227E+00)
search vector abs. value= 0.646E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862614880E+04 -0.22080E-03 -0.37780E-02 890 0.325E-01 0.428E-02
DAV: 2 -0.142862621028E+04 -0.61481E-04 -0.80469E-04 1028 0.427E-02 0.285E-02
DAV: 3 -0.142862620488E+04 0.54095E-05 -0.23261E-05 740 0.969E-03
60 F= -.14286262E+04 E0= -.14286426E+04 d E =-.284156E-03
trial-energy change: -0.000284 1 .order -0.000285 -0.000383 -0.000186
step: 0.4432(harm= 0.4432) dis= 0.00124 next Energy= -1428.626294 (dE=-0.373E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862623434E+04 -0.24050E-04 -0.34060E-02 890 0.309E-01 0.408E-02
DAV: 2 -0.142862628963E+04 -0.55299E-04 -0.71774E-04 1036 0.401E-02 0.271E-02
DAV: 3 -0.142862628466E+04 0.49761E-05 -0.19395E-05 708 0.888E-03
61 F= -.14286263E+04 E0= -.14286426E+04 d E =-.363939E-03
curvature: -0.85 expect dE=-0.123E-02 dE for cont linesearch -0.222E-06
trial: gam= 0.88222 g(F)= 0.144E-02 g(S)= 0.000E+00 ort =-0.411E-04 (trialstep = 0.270E+00)
search vector abs. value= 0.640E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862647057E+04 -0.18094E-03 -0.54348E-02 890 0.389E-01 0.508E-02
DAV: 2 -0.142862656680E+04 -0.96229E-04 -0.12030E-03 996 0.514E-02 0.333E-02
DAV: 3 -0.142862655897E+04 0.78319E-05 -0.32940E-05 852 0.115E-02
62 F= -.14286266E+04 E0= -.14286428E+04 d E =-.274312E-03
trial-energy change: -0.000274 1 .order -0.000276 -0.000381 -0.000171
step: 0.4904(harm= 0.4904) dis= 0.00136 next Energy= -1428.626630 (dE=-0.345E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862656624E+04 0.56746E-06 -0.35686E-02 890 0.315E-01 0.433E-02
DAV: 2 -0.142862662603E+04 -0.59794E-04 -0.76358E-04 1012 0.409E-02 0.281E-02
DAV: 3 -0.142862662104E+04 0.49932E-05 -0.21263E-05 756 0.919E-03
63 F= -.14286266E+04 E0= -.14286429E+04 d E =-.336378E-03
curvature: -1.11 expect dE=-0.172E-02 dE for cont linesearch -0.166E-06
trial: gam= 1.03217 g(F)= 0.154E-02 g(S)= 0.000E+00 ort =-0.309E-04 (trialstep = 0.243E+00)
search vector abs. value= 0.830E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862679872E+04 -0.17269E-03 -0.56717E-02 890 0.398E-01 0.515E-02
DAV: 2 -0.142862689728E+04 -0.98565E-04 -0.12385E-03 1012 0.525E-02 0.341E-02
DAV: 3 -0.142862688979E+04 0.74956E-05 -0.31635E-05 836 0.114E-02
64 F= -.14286269E+04 E0= -.14286432E+04 d E =-.268753E-03
trial-energy change: -0.000269 1 .order -0.000270 -0.000366 -0.000175
step: 0.4639(harm= 0.4639) dis= 0.00132 next Energy= -1428.626971 (dE=-0.350E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862688655E+04 0.10736E-04 -0.46884E-02 890 0.362E-01 0.483E-02
DAV: 2 -0.142862696428E+04 -0.77734E-04 -0.99583E-04 1020 0.470E-02 0.319E-02
DAV: 3 -0.142862695829E+04 0.59919E-05 -0.26125E-05 780 0.103E-02
65 F= -.14286270E+04 E0= -.14286433E+04 d E =-.337254E-03
curvature: -1.28 expect dE=-0.207E-02 dE for cont linesearch -0.241E-06
trial: gam= 1.03086 g(F)= 0.162E-02 g(S)= 0.000E+00 ort =-0.396E-04 (trialstep = 0.230E+00)
search vector abs. value= 0.104E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862714069E+04 -0.17640E-03 -0.64169E-02 890 0.423E-01 0.547E-02
DAV: 2 -0.142862724925E+04 -0.10856E-03 -0.13760E-03 996 0.556E-02 0.357E-02
DAV: 3 -0.142862724190E+04 0.73491E-05 -0.36490E-05 884 0.122E-02
66 F= -.14286272E+04 E0= -.14286436E+04 d E =-.283611E-03
trial-energy change: -0.000284 1 .order -0.000287 -0.000363 -0.000210
step: 0.5445(harm= 0.5445) dis= 0.00180 next Energy= -1428.627389 (dE=-0.430E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862718446E+04 0.64788E-04 -0.12048E-01 890 0.580E-01 0.760E-02
DAV: 2 -0.142862738672E+04 -0.20226E-03 -0.25740E-03 996 0.757E-02 0.498E-02
DAV: 3 -0.142862737276E+04 0.13964E-04 -0.68979E-05 1044 0.162E-02 0.289E-02
DAV: 4 -0.142862737365E+04 -0.89227E-06 -0.29588E-05 780 0.118E-02
67 F= -.14286274E+04 E0= -.14286437E+04 d E =-.415362E-03
curvature: -1.78 expect dE=-0.387E-02 dE for cont linesearch -0.398E-05
trial: gam= 1.31520 g(F)= 0.217E-02 g(S)= 0.000E+00 ort =-0.152E-03 (trialstep = 0.154E+00)
search vector abs. value= 0.197E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862755073E+04 -0.17797E-03 -0.55081E-02 890 0.390E-01 0.503E-02
DAV: 2 -0.142862764968E+04 -0.98952E-04 -0.12162E-03 988 0.514E-02 0.323E-02
DAV: 3 -0.142862764336E+04 0.63173E-05 -0.26765E-05 820 0.105E-02
68 F= -.14286276E+04 E0= -.14286440E+04 d E =-.269710E-03
trial-energy change: -0.000270 1 .order -0.000262 -0.000303 -0.000221
step: 0.5646(harm= 0.5646) dis= 0.00250 next Energy= -1428.627930 (dE=-0.556E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862721067E+04 0.43901E-03 -0.38878E-01 890 0.104E+00 0.132E-01
DAV: 2 -0.142862788401E+04 -0.67333E-03 -0.84064E-03 988 0.135E-01 0.859E-02
DAV: 3 -0.142862783736E+04 0.46646E-04 -0.20244E-04 1076 0.273E-02 0.495E-02
DAV: 4 -0.142862783599E+04 0.13738E-05 -0.93207E-05 1020 0.204E-02
69 F= -.14286278E+04 E0= -.14286441E+04 d E =-.462333E-03
curvature: -2.82 expect dE=-0.985E-02 dE for cont linesearch -0.908E-04
ZBRENT: interpolating
opt : 0.4179 next Energy= -1428.627894 (dE=-0.521E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862777867E+04 0.58687E-04 -0.49445E-02 890 0.370E-01 0.437E-02
DAV: 2 -0.142862786412E+04 -0.85445E-04 -0.10888E-03 972 0.484E-02 0.301E-02
DAV: 3 -0.142862785626E+04 0.78526E-05 -0.23524E-05 788 0.942E-03
70 F= -.14286279E+04 E0= -.14286441E+04 d E =-.482612E-03
curvature: -1.81 expect dE=-0.353E-02 dE for cont linesearch -0.307E-05
trial: gam= 0.75960 g(F)= 0.195E-02 g(S)= 0.000E+00 ort = 0.183E-03 (trialstep = 0.207E+00)
search vector abs. value= 0.136E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862807352E+04 -0.20940E-03 -0.68751E-02 890 0.438E-01 0.526E-02
DAV: 2 -0.142862819975E+04 -0.12623E-03 -0.15586E-03 1004 0.587E-02 0.357E-02
DAV: 3 -0.142862818937E+04 0.10379E-04 -0.37144E-05 908 0.121E-02 0.215E-02
DAV: 4 -0.142862818756E+04 0.18104E-05 -0.18230E-05 588 0.932E-03
71 F= -.14286282E+04 E0= -.14286445E+04 d E =-.331294E-03
trial-energy change: -0.000331 1 .order -0.000327 -0.000431 -0.000222
step: 0.4270(harm= 0.4270) dis= 0.00146 next Energy= -1428.628301 (dE=-0.445E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862820380E+04 -0.14430E-04 -0.77157E-02 890 0.463E-01 0.588E-02
DAV: 2 -0.142862833890E+04 -0.13510E-03 -0.16820E-03 1012 0.611E-02 0.387E-02
DAV: 3 -0.142862832897E+04 0.99305E-05 -0.42825E-05 940 0.129E-02
72 F= -.14286283E+04 E0= -.14286446E+04 d E =-.472705E-03
curvature: -1.39 expect dE=-0.198E-02 dE for cont linesearch -0.174E-05
trial: gam= 0.80068 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.251E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862851315E+04 -0.17425E-03 -0.74000E-02 890 0.453E-01 0.599E-02
DAV: 2 -0.142862862972E+04 -0.11657E-03 -0.15204E-03 1020 0.589E-02 0.396E-02
DAV: 3 -0.142862862033E+04 0.93918E-05 -0.44379E-05 964 0.138E-02
73 F= -.14286286E+04 E0= -.14286449E+04 d E =-.291360E-03
trial-energy change: -0.000291 1 .order -0.000293 -0.000383 -0.000204
step: 0.5365(harm= 0.5365) dis= 0.00152 next Energy= -1428.628738 (dE=-0.409E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862857869E+04 0.51027E-04 -0.95818E-02 890 0.516E-01 0.679E-02
DAV: 2 -0.142862873230E+04 -0.15361E-03 -0.19649E-03 1020 0.659E-02 0.450E-02
DAV: 3 -0.142862872024E+04 0.12061E-04 -0.51663E-05 972 0.144E-02 0.256E-02
DAV: 4 -0.142862872064E+04 -0.40146E-06 -0.23902E-05 708 0.107E-02
74 F= -.14286287E+04 E0= -.14286450E+04 d E =-.391670E-03
curvature: -1.82 expect dE=-0.362E-02 dE for cont linesearch -0.521E-05
trial: gam= 1.55509 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.120E+00)
search vector abs. value= 0.264E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862885151E+04 -0.13127E-03 -0.43003E-02 890 0.344E-01 0.440E-02
DAV: 2 -0.142862892566E+04 -0.74150E-04 -0.90883E-04 956 0.446E-02 0.284E-02
DAV: 3 -0.142862892102E+04 0.46357E-05 -0.19711E-05 772 0.928E-03
75 F= -.14286289E+04 E0= -.14286452E+04 d E =-.200383E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000200 1 .order -0.000194 -0.000207 -0.000181
step: 0.4814(harm= 0.9485) dis= 0.00220 next Energy= -1428.629537 (dE=-0.817E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862865464E+04 0.27102E-03 -0.38421E-01 890 0.103E+00 0.129E-01
DAV: 2 -0.142862929307E+04 -0.63844E-03 -0.79511E-03 956 0.131E-01 0.849E-02
DAV: 3 -0.142862924951E+04 0.43559E-04 -0.18743E-04 1084 0.267E-02 0.491E-02
DAV: 4 -0.142862925094E+04 -0.14278E-05 -0.95050E-05 1028 0.201E-02
76 F= -.14286293E+04 E0= -.14286456E+04 d E =-.530301E-03
curvature: -4.97 expect dE=-0.139E-01 dE for cont linesearch -0.261E-05
trial: gam= 0.94802 g(F)= 0.281E-02 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.193E+00)
search vector abs. value= 0.264E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862952846E+04 -0.27895E-03 -0.10761E-01 890 0.548E-01 0.716E-02
DAV: 2 -0.142862971720E+04 -0.18874E-03 -0.23743E-03 1004 0.732E-02 0.471E-02
DAV: 3 -0.142862970402E+04 0.13185E-04 -0.62315E-05 1028 0.160E-02 0.283E-02
DAV: 4 -0.142862970408E+04 -0.65615E-07 -0.30030E-05 788 0.116E-02
77 F= -.14286297E+04 E0= -.14286460E+04 d E =-.453144E-03
trial-energy change: -0.000453 1 .order -0.000402 -0.000519 -0.000285
step: 0.2742(harm= 0.4262) dis= 0.00121 next Energy= -1428.629768 (dE=-0.517E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862978006E+04 -0.76037E-04 -0.19276E-02 890 0.232E-01 0.314E-02
DAV: 2 -0.142862981343E+04 -0.33374E-04 -0.42361E-04 1004 0.313E-02 0.203E-02
DAV: 3 -0.142862981109E+04 0.23426E-05 -0.10472E-05 580 0.712E-03
78 F= -.14286298E+04 E0= -.14286461E+04 d E =-.560147E-03
curvature: -1.20 expect dE=-0.104E-02 dE for cont linesearch -0.515E-04
ZBRENT: increasing intervall
opt : 0.4375 next Energy= -1428.629917 (dE=-0.666E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862975949E+04 0.53944E-04 -0.76305E-02 890 0.462E-01 0.601E-02
DAV: 2 -0.142862988633E+04 -0.12685E-03 -0.16284E-03 1004 0.605E-02 0.401E-02
DAV: 3 -0.142862987654E+04 0.97901E-05 -0.42602E-05 916 0.130E-02
79 F= -.14286299E+04 E0= -.14286461E+04 d E =-.625604E-03
curvature: -2.46 expect dE=-0.524E-02 dE for cont linesearch -0.330E-05
trial: gam= 1.04042 g(F)= 0.213E-02 g(S)= 0.000E+00 ort =-0.188E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.303E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862999700E+04 -0.11066E-03 -0.14332E-01 890 0.631E-01 0.819E-02
DAV: 2 -0.142863022512E+04 -0.22812E-03 -0.29319E-03 988 0.804E-02 0.540E-02
DAV: 3 -0.142863020899E+04 0.16129E-04 -0.79071E-05 1068 0.171E-02 0.307E-02
DAV: 4 -0.142863020975E+04 -0.76478E-06 -0.34427E-05 852 0.119E-02
80 F= -.14286302E+04 E0= -.14286464E+04 d E =-.333206E-03
trial-energy change: -0.000333 1 .order -0.000305 -0.000406 -0.000204
step: 0.4214(harm= 0.4214) dis= 0.00201 next Energy= -1428.630284 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863015536E+04 0.53630E-04 -0.14603E-01 890 0.636E-01 0.804E-02
DAV: 2 -0.142863040353E+04 -0.24817E-03 -0.30928E-03 980 0.824E-02 0.531E-02
DAV: 3 -0.142863038649E+04 0.17043E-04 -0.76293E-05 1068 0.172E-02 0.310E-02
DAV: 4 -0.142863038639E+04 0.95366E-07 -0.35189E-05 860 0.119E-02
81 F= -.14286304E+04 E0= -.14286466E+04 d E =-.509846E-03
curvature: -3.30 expect dE=-0.864E-02 dE for cont linesearch -0.386E-05
trial: gam= 0.70555 g(F)= 0.262E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.253E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863070186E+04 -0.31538E-03 -0.12478E-01 890 0.591E-01 0.769E-02
DAV: 2 -0.142863091506E+04 -0.21320E-03 -0.27485E-03 1012 0.794E-02 0.516E-02
DAV: 3 -0.142863089559E+04 0.19470E-04 -0.78168E-05 1060 0.188E-02 0.316E-02
DAV: 4 -0.142863089328E+04 0.23118E-05 -0.41291E-05 916 0.134E-02
82 F= -.14286309E+04 E0= -.14286471E+04 d E =-.506887E-03
trial-energy change: -0.000507 1 .order -0.000465 -0.000694 -0.000236
step: 0.3283(harm= 0.3823) dis= 0.00110 next Energy= -1428.630930 (dE=-0.543E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863093459E+04 -0.39002E-04 -0.11227E-02 890 0.177E-01 0.253E-02
DAV: 2 -0.142863095403E+04 -0.19438E-04 -0.24729E-04 1028 0.241E-02 0.163E-02
DAV: 3 -0.142863095245E+04 0.15826E-05 -0.65728E-06 516 0.594E-03
83 F= -.14286310E+04 E0= -.14286472E+04 d E =-.566056E-03
curvature: -1.03 expect dE=-0.115E-02 dE for cont linesearch -0.173E-04
ZBRENT: increasing intervall
opt : 0.4799 next Energy= -1428.630977 (dE=-0.591E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863087787E+04 0.76161E-04 -0.44454E-02 890 0.353E-01 0.470E-02
DAV: 2 -0.142863095088E+04 -0.73016E-04 -0.95523E-04 1028 0.467E-02 0.315E-02
DAV: 3 -0.142863094394E+04 0.69427E-05 -0.25519E-05 788 0.110E-02
84 F= -.14286309E+04 E0= -.14286473E+04 d E =-.557551E-03
curvature: -1.47 expect dE=-0.426E-02 dE for cont linesearch -0.250E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4038 next Energy= -1428.630973 (dE=-0.587E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863095078E+04 0.99841E-07 -0.11629E-02 890 0.181E-01 0.214E-02
DAV: 2 -0.142863097215E+04 -0.21369E-04 -0.28123E-04 1012 0.261E-02 0.149E-02
DAV: 3 -0.142863096970E+04 0.24550E-05 -0.78136E-06 500 0.631E-03
85 F= -.14286310E+04 E0= -.14286473E+04 d E =-.583308E-03
curvature: -1.22 expect dE=-0.234E-02 dE for cont linesearch -0.644E-06
trial: gam= 0.99174 g(F)= 0.192E-02 g(S)= 0.000E+00 ort =-0.973E-04 (trialstep = 0.262E+00)
search vector abs. value= 0.194E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863108520E+04 -0.11304E-03 -0.14092E-01 890 0.627E-01 0.768E-02
DAV: 2 -0.142863132632E+04 -0.24113E-03 -0.30067E-03 972 0.817E-02 0.517E-02
DAV: 3 -0.142863130691E+04 0.19415E-04 -0.75163E-05 1068 0.177E-02 0.306E-02
DAV: 4 -0.142863130521E+04 0.16911E-05 -0.37687E-05 892 0.126E-02
86 F= -.14286313E+04 E0= -.14286476E+04 d E =-.335516E-03
trial-energy change: -0.000336 1 .order -0.000312 -0.000477 -0.000148
step: 0.3800(harm= 0.3800) dis= 0.00138 next Energy= -1428.631315 (dE=-0.346E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863131524E+04 -0.83376E-05 -0.28659E-02 890 0.283E-01 0.377E-02
DAV: 2 -0.142863136384E+04 -0.48600E-04 -0.60633E-04 996 0.369E-02 0.246E-02
DAV: 3 -0.142863136020E+04 0.36486E-05 -0.13751E-05 628 0.840E-03
87 F= -.14286314E+04 E0= -.14286476E+04 d E =-.390496E-03
curvature: -2.02 expect dE=-0.354E-02 dE for cont linesearch -0.622E-05
trial: gam= 0.55330 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.244E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.795E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863161334E+04 -0.24950E-03 -0.71286E-02 890 0.447E-01 0.596E-02
DAV: 2 -0.142863172576E+04 -0.11242E-03 -0.15298E-03 1036 0.606E-02 0.403E-02
DAV: 3 -0.142863171440E+04 0.11357E-04 -0.51661E-05 988 0.147E-02 0.248E-02
DAV: 4 -0.142863171241E+04 0.19922E-05 -0.24807E-05 708 0.107E-02
88 F= -.14286317E+04 E0= -.14286479E+04 d E =-.352215E-03
trial-energy change: -0.000352 1 .order -0.000347 -0.000538 -0.000156
step: 0.4017(harm= 0.4017) dis= 0.00112 next Energy= -1428.631739 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863173167E+04 -0.17266E-04 -0.11854E-02 890 0.182E-01 0.251E-02
DAV: 2 -0.142863175169E+04 -0.20022E-04 -0.26024E-04 1044 0.250E-02 0.166E-02
DAV: 3 -0.142863174982E+04 0.18693E-05 -0.72339E-06 540 0.599E-03
89 F= -.14286317E+04 E0= -.14286479E+04 d E =-.389627E-03
curvature: -0.85 expect dE=-0.112E-02 dE for cont linesearch -0.869E-06
trial: gam= 0.84346 g(F)= 0.133E-02 g(S)= 0.000E+00 ort = 0.903E-04 (trialstep = 0.309E+00)
search vector abs. value= 0.713E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863192430E+04 -0.17261E-03 -0.75435E-02 890 0.461E-01 0.611E-02
DAV: 2 -0.142863205048E+04 -0.12619E-03 -0.16438E-03 1012 0.614E-02 0.396E-02
DAV: 3 -0.142863203924E+04 0.11243E-04 -0.47458E-05 964 0.132E-02 0.228E-02
DAV: 4 -0.142863203835E+04 0.88997E-06 -0.20094E-05 604 0.927E-03
90 F= -.14286320E+04 E0= -.14286482E+04 d E =-.288527E-03
trial-energy change: -0.000289 1 .order -0.000280 -0.000433 -0.000128
step: 0.4381(harm= 0.4381) dis= 0.00110 next Energy= -1428.632057 (dE=-0.307E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863205329E+04 -0.14053E-04 -0.13341E-02 890 0.193E-01 0.262E-02
DAV: 2 -0.142863207696E+04 -0.23667E-04 -0.29778E-04 1036 0.261E-02 0.164E-02
DAV: 3 -0.142863207501E+04 0.19483E-05 -0.69059E-06 540 0.562E-03
91 F= -.14286321E+04 E0= -.14286482E+04 d E =-.325189E-03
curvature: -1.11 expect dE=-0.144E-02 dE for cont linesearch -0.196E-05
trial: gam= 0.89944 g(F)= 0.129E-02 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.726E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863225825E+04 -0.18129E-03 -0.83210E-02 890 0.484E-01 0.633E-02
DAV: 2 -0.142863239522E+04 -0.13697E-03 -0.18028E-03 1020 0.652E-02 0.430E-02
DAV: 3 -0.142863238255E+04 0.12668E-04 -0.53700E-05 988 0.158E-02 0.268E-02
DAV: 4 -0.142863238095E+04 0.15981E-05 -0.30093E-05 828 0.115E-02
92 F= -.14286324E+04 E0= -.14286486E+04 d E =-.305945E-03
trial-energy change: -0.000306 1 .order -0.000296 -0.000457 -0.000135
step: 0.4659(harm= 0.4659) dis= 0.00125 next Energy= -1428.632399 (dE=-0.324E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863239658E+04 -0.14026E-04 -0.14562E-02 890 0.202E-01 0.280E-02
DAV: 2 -0.142863242143E+04 -0.24848E-04 -0.32228E-04 1028 0.279E-02 0.185E-02
DAV: 3 -0.142863241931E+04 0.21162E-05 -0.89272E-06 532 0.693E-03
93 F= -.14286324E+04 E0= -.14286486E+04 d E =-.344300E-03
curvature: -1.22 expect dE=-0.170E-02 dE for cont linesearch -0.224E-05
trial: gam= 1.06886 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.260E+00)
search vector abs. value= 0.995E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863261785E+04 -0.19643E-03 -0.69742E-02 890 0.442E-01 0.576E-02
DAV: 2 -0.142863273003E+04 -0.11217E-03 -0.14484E-03 988 0.570E-02 0.383E-02
DAV: 3 -0.142863272106E+04 0.89686E-05 -0.38471E-05 908 0.126E-02
94 F= -.14286327E+04 E0= -.14286489E+04 d E =-.301750E-03
trial-energy change: -0.000302 1 .order -0.000303 -0.000397 -0.000209
step: 0.5502(harm= 0.5502) dis= 0.00177 next Energy= -1428.632839 (dE=-0.420E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863271225E+04 0.17781E-04 -0.86376E-02 890 0.491E-01 0.650E-02
DAV: 2 -0.142863284764E+04 -0.13539E-03 -0.17514E-03 996 0.626E-02 0.428E-02
DAV: 3 -0.142863283756E+04 0.10075E-04 -0.48917E-05 964 0.139E-02 0.242E-02
DAV: 4 -0.142863283806E+04 -0.49511E-06 -0.21936E-05 652 0.988E-03
95 F= -.14286328E+04 E0= -.14286491E+04 d E =-.418749E-03
curvature: -1.79 expect dE=-0.343E-02 dE for cont linesearch -0.120E-05
trial: gam= 1.43955 g(F)= 0.191E-02 g(S)= 0.000E+00 ort =-0.816E-04 (trialstep = 0.142E+00)
search vector abs. value= 0.223E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863299708E+04 -0.15952E-03 -0.46979E-02 890 0.361E-01 0.464E-02
DAV: 2 -0.142863307552E+04 -0.78440E-04 -0.98340E-04 996 0.467E-02 0.300E-02
DAV: 3 -0.142863307035E+04 0.51695E-05 -0.23113E-05 780 0.976E-03
96 F= -.14286331E+04 E0= -.14286493E+04 d E =-.232294E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000232 1 .order -0.000226 -0.000254 -0.000197
step: 0.5679(harm= 0.6312) dis= 0.00281 next Energy= -1428.633403 (dE=-0.565E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863269277E+04 0.38275E-03 -0.41997E-01 890 0.108E+00 0.137E-01
DAV: 2 -0.142863336779E+04 -0.67502E-03 -0.86025E-03 1004 0.138E-01 0.898E-02
DAV: 3 -0.142863332020E+04 0.47586E-04 -0.22683E-04 1076 0.287E-02 0.511E-02
DAV: 4 -0.142863331860E+04 0.16031E-05 -0.93371E-05 1012 0.200E-02
97 F= -.14286333E+04 E0= -.14286494E+04 d E =-.480541E-03
curvature: -3.86 expect dE=-0.125E-01 dE for cont linesearch -0.615E-04
ZBRENT: interpolating
opt : 0.4400 next Energy= -1428.633357 (dE=-0.519E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863326221E+04 0.57998E-04 -0.37575E-02 890 0.324E-01 0.386E-02
DAV: 2 -0.142863332113E+04 -0.58926E-04 -0.77812E-04 980 0.415E-02 0.264E-02
DAV: 3 -0.142863331525E+04 0.58834E-05 -0.17927E-05 700 0.828E-03
98 F= -.14286333E+04 E0= -.14286494E+04 d E =-.477189E-03
curvature: -2.39 expect dE=-0.491E-02 dE for cont linesearch -0.780E-05
trial: gam= 0.83334 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.270E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863355150E+04 -0.23037E-03 -0.77348E-02 890 0.466E-01 0.578E-02
DAV: 2 -0.142863368386E+04 -0.13235E-03 -0.16833E-03 988 0.614E-02 0.387E-02
DAV: 3 -0.142863367247E+04 0.11390E-04 -0.41026E-05 916 0.128E-02 0.228E-02
DAV: 4 -0.142863367088E+04 0.15901E-05 -0.20237E-05 596 0.925E-03
99 F= -.14286337E+04 E0= -.14286498E+04 d E =-.355628E-03
trial-energy change: -0.000356 1 .order -0.000351 -0.000459 -0.000242
step: 0.4256(harm= 0.4256) dis= 0.00189 next Energy= -1428.633800 (dE=-0.485E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863369271E+04 -0.20241E-04 -0.94860E-02 890 0.515E-01 0.667E-02
DAV: 2 -0.142863385087E+04 -0.15816E-03 -0.20139E-03 1004 0.674E-02 0.438E-02
DAV: 3 -0.142863383864E+04 0.12227E-04 -0.52376E-05 988 0.145E-02 0.257E-02
DAV: 4 -0.142863383800E+04 0.64396E-06 -0.24748E-05 668 0.102E-02
100 F= -.14286338E+04 E0= -.14286499E+04 d E =-.522751E-03
curvature: -1.68 expect dE=-0.295E-02 dE for cont linesearch -0.107E-05
trial: gam= 0.94266 g(F)= 0.176E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.179E-01