Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C H
POSCAR found : 4 types and 22 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.426661704682E+03 0.42666E+03 -0.16908E+04 712 0.804E+02
DAV: 2 -0.746897727218E+01 -0.43413E+03 -0.41856E+03 968 0.208E+02
DAV: 3 -0.118457907474E+03 -0.11099E+03 -0.11025E+03 768 0.116E+02
DAV: 4 -0.123713686051E+03 -0.52558E+01 -0.52233E+01 832 0.296E+01
DAV: 5 -0.123831589271E+03 -0.11790E+00 -0.11765E+00 944 0.407E+00 0.191E+01
DAV: 6 -0.114452708508E+03 0.93789E+01 -0.24440E+01 832 0.190E+01 0.983E+00
DAV: 7 -0.113075773016E+03 0.13769E+01 -0.27686E+00 888 0.841E+00 0.478E+00
DAV: 8 -0.112682049829E+03 0.39372E+00 -0.83625E-01 832 0.451E+00 0.156E+00
DAV: 9 -0.112611460173E+03 0.70590E-01 -0.13899E-01 920 0.193E+00 0.566E-01
DAV: 10 -0.112603887133E+03 0.75730E-02 -0.20597E-02 816 0.696E-01 0.311E-01
DAV: 11 -0.112604408093E+03 -0.52096E-03 -0.27423E-02 768 0.703E-01 0.258E-01
DAV: 12 -0.112606006668E+03 -0.15986E-02 -0.10568E-02 848 0.605E-01 0.110E-01
DAV: 13 -0.112611237782E+03 -0.52311E-02 -0.34708E-03 704 0.257E-01 0.726E-02
DAV: 14 -0.112616176842E+03 -0.49391E-02 -0.83899E-04 760 0.115E-01 0.356E-02
DAV: 15 -0.112620453376E+03 -0.42765E-02 -0.61085E-04 752 0.876E-02 0.250E-02
DAV: 16 -0.112622324018E+03 -0.18706E-02 -0.25693E-04 912 0.698E-02 0.165E-02
DAV: 17 -0.112623041751E+03 -0.71773E-03 -0.67754E-05 712 0.288E-02 0.100E-02
DAV: 18 -0.112623467686E+03 -0.42593E-03 -0.57242E-05 672 0.285E-02 0.567E-03
DAV: 19 -0.112623580807E+03 -0.11312E-03 -0.11853E-05 600 0.135E-02 0.216E-03
DAV: 20 -0.112623646694E+03 -0.65887E-04 -0.10480E-05 536 0.936E-03 0.216E-03
DAV: 21 -0.112623660376E+03 -0.13682E-04 -0.16726E-06 608 0.480E-03 0.102E-03
DAV: 22 -0.112623668688E+03 -0.83120E-05 -0.14700E-06 520 0.407E-03
1 F= -.11262367E+03 E0= -.11260498E+03 d E =-.112624E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.234E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.234E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508405975E+03 0.11525E+00 -0.45682E+02 640 0.116E+02 0.745E+00
DAV: 2 -0.114237414413E+03 -0.17290E+01 -0.18201E+01 856 0.198E+01 0.365E+00
DAV: 3 -0.114059557421E+03 0.17786E+00 -0.44146E-01 896 0.432E+00 0.203E+00
DAV: 4 -0.114027644695E+03 0.31913E-01 -0.37251E-01 832 0.357E+00 0.703E-01
DAV: 5 -0.114029216567E+03 -0.15719E-02 -0.87241E-02 768 0.172E+00 0.492E-01
DAV: 6 -0.114027540758E+03 0.16758E-02 -0.20575E-02 864 0.873E-01 0.111E-01
DAV: 7 -0.114028025089E+03 -0.48433E-03 -0.50131E-03 792 0.347E-01 0.127E-01
DAV: 8 -0.114028144880E+03 -0.11979E-03 -0.40462E-04 784 0.128E-01 0.570E-02
DAV: 9 -0.114028417994E+03 -0.27311E-03 -0.50282E-04 768 0.134E-01 0.177E-02
DAV: 10 -0.114028718991E+03 -0.30100E-03 -0.10532E-04 760 0.515E-02 0.171E-02
DAV: 11 -0.114028965885E+03 -0.24689E-03 -0.49721E-05 648 0.319E-02 0.171E-02
DAV: 12 -0.114029085677E+03 -0.11979E-03 -0.28272E-05 576 0.264E-02 0.712E-03
DAV: 13 -0.114029131178E+03 -0.45501E-04 -0.15358E-05 624 0.189E-02 0.323E-03
DAV: 14 -0.114029175427E+03 -0.44248E-04 -0.78039E-06 528 0.111E-02 0.441E-03
DAV: 15 -0.114029190941E+03 -0.15515E-04 -0.24197E-06 616 0.569E-03 0.363E-03
DAV: 16 -0.114029197442E+03 -0.65001E-05 -0.15076E-06 576 0.626E-03
2 F= -.11402920E+03 E0= -.11401051E+03 d E =-.140553E+01
trial-energy change: -1.405529 1 .order -1.347552 -2.342705 -0.352398
step: 1.1475(harm= 1.1771) dis= 0.15291 next Energy= -114.055369 (dE=-0.143E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114033976956E+03 -0.47860E-02 -0.10231E+01 640 0.175E+01 0.115E+00
DAV: 2 -0.114057801193E+03 -0.23824E-01 -0.26687E-01 896 0.251E+00 0.424E-01
DAV: 3 -0.114055040981E+03 0.27602E-02 -0.69101E-03 896 0.554E-01 0.229E-01
DAV: 4 -0.114054686998E+03 0.35398E-03 -0.45456E-03 832 0.390E-01 0.718E-02
DAV: 5 -0.114054743268E+03 -0.56271E-04 -0.89703E-04 832 0.178E-01 0.423E-02
DAV: 6 -0.114054760065E+03 -0.16797E-04 -0.94417E-05 800 0.568E-02 0.221E-02
DAV: 7 -0.114054769210E+03 -0.91446E-05 -0.37045E-05 704 0.331E-02
3 F= -.11405477E+03 E0= -.11403608E+03 d E =-.143110E+01
curvature: -0.57 expect dE=-0.925E+00 dE for cont linesearch -0.162E-04
trial: gam= 0.69372 g(F)= 0.162E+01 g(S)= 0.000E+00 ort =-0.814E-02 (trialstep = 0.882E+00)
search vector abs. value= 0.273E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113265542719E+03 0.78922E+00 -0.31893E+02 640 0.984E+01 0.846E+00
DAV: 2 -0.114200647731E+03 -0.93511E+00 -0.10737E+01 832 0.157E+01 0.281E+00
DAV: 3 -0.114066303812E+03 0.13434E+00 -0.30783E-01 832 0.373E+00 0.154E+00
DAV: 4 -0.114038278247E+03 0.28026E-01 -0.21502E-01 832 0.280E+00 0.520E-01
DAV: 5 -0.114039245620E+03 -0.96737E-03 -0.36607E-02 856 0.111E+00 0.314E-01
DAV: 6 -0.114039582693E+03 -0.33707E-03 -0.61074E-03 840 0.402E-01 0.144E-01
DAV: 7 -0.114039606105E+03 -0.23412E-04 -0.98907E-04 808 0.183E-01 0.117E-01
DAV: 8 -0.114039831930E+03 -0.22582E-03 -0.34363E-04 744 0.108E-01 0.417E-02
DAV: 9 -0.114039974362E+03 -0.14243E-03 -0.19329E-04 832 0.949E-02 0.145E-02
DAV: 10 -0.114040271027E+03 -0.29667E-03 -0.14083E-04 712 0.705E-02 0.279E-02
DAV: 11 -0.114040449621E+03 -0.17859E-03 -0.56662E-05 728 0.478E-02 0.201E-02
DAV: 12 -0.114040570307E+03 -0.12069E-03 -0.51354E-05 760 0.398E-02 0.104E-02
DAV: 13 -0.114040618342E+03 -0.48034E-04 -0.99780E-06 616 0.190E-02 0.305E-03
DAV: 14 -0.114040669692E+03 -0.51350E-04 -0.57477E-06 544 0.101E-02 0.271E-03
DAV: 15 -0.114040686349E+03 -0.16657E-04 -0.15524E-06 584 0.491E-03 0.263E-03
DAV: 16 -0.114040695108E+03 -0.87589E-05 -0.11392E-06 560 0.472E-03
4 F= -.11404070E+03 E0= -.11402197E+03 d E =0.140741E-01
trial-energy change: 0.014074 1 .order 0.075569 -1.421928 1.573066
step: 0.4461(harm= 0.4189) dis= 0.05038 next Energy= -114.422153 (dE=-0.367E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114274118396E+03 -0.23343E+00 -0.78431E+01 640 0.487E+01 0.380E+00
DAV: 2 -0.114452133187E+03 -0.17801E+00 -0.23008E+00 848 0.746E+00 0.122E+00
DAV: 3 -0.114425170499E+03 0.26963E-01 -0.58620E-02 832 0.144E+00 0.686E-01
DAV: 4 -0.114420290207E+03 0.48803E-02 -0.53940E-02 832 0.124E+00 0.184E-01
DAV: 5 -0.114420684903E+03 -0.39470E-03 -0.12529E-02 816 0.618E-01 0.190E-01
DAV: 6 -0.114420851577E+03 -0.16667E-03 -0.83612E-04 792 0.149E-01 0.114E-01
DAV: 7 -0.114420970990E+03 -0.11941E-03 -0.16431E-04 784 0.841E-02 0.666E-02
DAV: 8 -0.114421144540E+03 -0.17355E-03 -0.18661E-04 744 0.675E-02 0.285E-02
DAV: 9 -0.114421261935E+03 -0.11740E-03 -0.86729E-05 800 0.668E-02 0.860E-03
DAV: 10 -0.114421402111E+03 -0.14018E-03 -0.50268E-05 752 0.367E-02 0.184E-02
DAV: 11 -0.114421469584E+03 -0.67473E-04 -0.14288E-05 616 0.219E-02 0.123E-02
DAV: 12 -0.114421534000E+03 -0.64416E-04 -0.18692E-05 576 0.200E-02 0.387E-03
DAV: 13 -0.114421564472E+03 -0.30472E-04 -0.51842E-06 600 0.941E-03 0.199E-03
DAV: 14 -0.114421580293E+03 -0.15821E-04 -0.25334E-06 576 0.639E-03 0.808E-04
DAV: 15 -0.114421589041E+03 -0.87485E-05 -0.13329E-06 560 0.397E-03
5 F= -.11442159E+03 E0= -.11440288E+03 d E =-.366820E+00
curvature: -0.35 expect dE=-0.269E+00 dE for cont linesearch -0.124E-08
trial: gam= 0.30678 g(F)= 0.761E+00 g(S)= 0.000E+00 ort =-0.977E-04 (trialstep = 0.795E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114727421217E+03 -0.30584E+00 -0.43460E+01 640 0.360E+01 0.196E+00
DAV: 2 -0.114824409864E+03 -0.96989E-01 -0.12348E+00 816 0.529E+00 0.107E+00
DAV: 3 -0.114810498890E+03 0.13911E-01 -0.40186E-02 880 0.123E+00 0.577E-01
DAV: 4 -0.114809540018E+03 0.95887E-03 -0.19430E-02 824 0.776E-01 0.212E-01
DAV: 5 -0.114809673095E+03 -0.13308E-03 -0.45224E-03 792 0.409E-01 0.844E-02
DAV: 6 -0.114809686603E+03 -0.13508E-04 -0.47389E-04 760 0.119E-01 0.483E-02
DAV: 7 -0.114809678974E+03 0.76292E-05 -0.25753E-04 728 0.958E-02 0.272E-02
DAV: 8 -0.114809677818E+03 0.11553E-05 -0.57974E-05 864 0.575E-02
6 F= -.11480968E+03 E0= -.11479092E+03 d E =-.388089E+00
trial-energy change: -0.388089 1 .order -0.383148 -0.604826 -0.161471
step: 1.0610(harm= 1.0848) dis= 0.06594 next Energy= -114.836858 (dE=-0.415E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114827874443E+03 -0.18195E-01 -0.49170E+00 640 0.121E+01 0.674E-01
DAV: 2 -0.114838395173E+03 -0.10521E-01 -0.14160E-01 808 0.177E+00 0.365E-01
DAV: 3 -0.114836841220E+03 0.15540E-02 -0.48008E-03 880 0.420E-01 0.199E-01
DAV: 4 -0.114836713463E+03 0.12776E-03 -0.20788E-03 824 0.262E-01 0.715E-02
DAV: 5 -0.114836743730E+03 -0.30267E-04 -0.56257E-04 792 0.138E-01 0.291E-02
DAV: 6 -0.114836748827E+03 -0.50969E-05 -0.49297E-05 792 0.401E-02
7 F= -.11483675E+03 E0= -.11481798E+03 d E =-.415160E+00
curvature: -0.72 expect dE=-0.677E+00 dE for cont linesearch -0.967E-06
trial: gam= 1.17820 g(F)= 0.939E+00 g(S)= 0.000E+00 ort =-0.117E-02 (trialstep = 0.368E+00)
search vector abs. value= 0.235E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115070456349E+03 -0.23371E+00 -0.17021E+01 640 0.220E+01 0.105E+00
DAV: 2 -0.115097601321E+03 -0.27145E-01 -0.38336E-01 864 0.303E+00 0.662E-01
DAV: 3 -0.115093950807E+03 0.36505E-02 -0.15412E-02 888 0.700E-01 0.356E-01
DAV: 4 -0.115093729331E+03 0.22148E-03 -0.53950E-03 768 0.421E-01 0.108E-01
DAV: 5 -0.115093832415E+03 -0.10308E-03 -0.80931E-04 832 0.168E-01 0.476E-02
DAV: 6 -0.115093883256E+03 -0.50841E-04 -0.34589E-04 776 0.107E-01 0.288E-02
DAV: 7 -0.115093906036E+03 -0.22781E-04 -0.50748E-05 792 0.470E-02 0.144E-02
DAV: 8 -0.115093969629E+03 -0.63592E-04 -0.41654E-05 736 0.342E-02 0.653E-03
DAV: 9 -0.115094005332E+03 -0.35704E-04 -0.44664E-06 608 0.162E-02 0.444E-03
DAV: 10 -0.115094062860E+03 -0.57528E-04 -0.11698E-05 536 0.217E-02 0.363E-03
DAV: 11 -0.115094094229E+03 -0.31369E-04 -0.55652E-06 584 0.117E-02 0.286E-03
DAV: 12 -0.115094108287E+03 -0.14058E-04 -0.21610E-06 576 0.712E-03 0.162E-03
DAV: 13 -0.115094117424E+03 -0.91371E-05 -0.15672E-06 560 0.630E-03
8 F= -.11509412E+03 E0= -.11507534E+03 d E =-.257369E+00
trial-energy change: -0.257369 1 .order -0.256787 -0.344555 -0.169018
step: 0.7085(harm= 0.7216) dis= 0.07667 next Energy= -115.172947 (dE=-0.336E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115154032839E+03 -0.59925E-01 -0.14733E+01 640 0.205E+01 0.980E-01
DAV: 2 -0.115176522399E+03 -0.22490E-01 -0.32735E-01 856 0.282E+00 0.617E-01
DAV: 3 -0.115173352157E+03 0.31702E-02 -0.14605E-02 880 0.682E-01 0.328E-01
DAV: 4 -0.115173122836E+03 0.22932E-03 -0.44428E-03 768 0.389E-01 0.102E-01
DAV: 5 -0.115173201130E+03 -0.78295E-04 -0.68065E-04 872 0.157E-01 0.429E-02
DAV: 6 -0.115173237053E+03 -0.35922E-04 -0.30272E-04 776 0.104E-01 0.272E-02
DAV: 7 -0.115173256680E+03 -0.19627E-04 -0.44883E-05 768 0.421E-02 0.153E-02
DAV: 8 -0.115173313712E+03 -0.57032E-04 -0.36326E-05 728 0.323E-02 0.555E-03
DAV: 9 -0.115173356594E+03 -0.42882E-04 -0.54525E-06 576 0.163E-02 0.493E-03
DAV: 10 -0.115173409118E+03 -0.52525E-04 -0.95810E-06 536 0.203E-02 0.354E-03
DAV: 11 -0.115173442468E+03 -0.33350E-04 -0.77620E-06 592 0.144E-02 0.337E-03
DAV: 12 -0.115173457742E+03 -0.15274E-04 -0.22701E-06 552 0.681E-03 0.235E-03
DAV: 13 -0.115173465177E+03 -0.74349E-05 -0.12267E-06 592 0.562E-03
9 F= -.11517347E+03 E0= -.11515468E+03 d E =-.336716E+00
curvature: -0.90 expect dE=-0.739E+00 dE for cont linesearch -0.481E-05
trial: gam= 0.82142 g(F)= 0.818E+00 g(S)= 0.000E+00 ort = 0.354E-02 (trialstep = 0.425E+00)
search vector abs. value= 0.241E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115360356393E+03 -0.18690E+00 -0.18821E+01 640 0.239E+01 0.159E+00
DAV: 2 -0.115388896799E+03 -0.28540E-01 -0.45355E-01 848 0.341E+00 0.795E-01
DAV: 3 -0.115381524698E+03 0.73721E-02 -0.21464E-02 936 0.941E-01 0.454E-01
DAV: 4 -0.115380910028E+03 0.61467E-03 -0.15536E-02 800 0.725E-01 0.154E-01
DAV: 5 -0.115380709984E+03 0.20004E-03 -0.30418E-03 864 0.363E-01 0.882E-02
DAV: 6 -0.115380755025E+03 -0.45041E-04 -0.89593E-04 776 0.151E-01 0.493E-02
DAV: 7 -0.115380737497E+03 0.17528E-04 -0.16432E-04 784 0.841E-02 0.300E-02
DAV: 8 -0.115380754630E+03 -0.17133E-04 -0.62712E-05 736 0.448E-02 0.165E-02
DAV: 9 -0.115380768954E+03 -0.14324E-04 -0.18121E-05 552 0.388E-02 0.761E-03
DAV: 10 -0.115380800746E+03 -0.31792E-04 -0.49053E-05 672 0.417E-02 0.128E-02
DAV: 11 -0.115380817199E+03 -0.16452E-04 -0.22381E-05 632 0.309E-02 0.292E-03
DAV: 12 -0.115380829208E+03 -0.12009E-04 -0.45642E-06 576 0.115E-02 0.184E-03
DAV: 13 -0.115380840505E+03 -0.11297E-04 -0.13441E-06 528 0.511E-03 0.135E-03
DAV: 14 -0.115380849150E+03 -0.86446E-05 -0.92970E-07 536 0.357E-03
10 F= -.11538085E+03 E0= -.11536207E+03 d E =-.207384E+00
trial-energy change: -0.207384 1 .order -0.209066 -0.348955 -0.069176
step: 0.5350(harm= 0.5300) dis= 0.05757 next Energy= -115.389779 (dE=-0.216E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115388426792E+03 -0.75863E-02 -0.12576E+00 648 0.616E+00 0.401E-01
DAV: 2 -0.115390306132E+03 -0.18793E-02 -0.29804E-02 832 0.877E-01 0.202E-01
DAV: 3 -0.115389820018E+03 0.48611E-03 -0.14319E-03 904 0.243E-01 0.114E-01
DAV: 4 -0.115389799474E+03 0.20544E-04 -0.10721E-03 800 0.189E-01 0.404E-02
DAV: 5 -0.115389783470E+03 0.16003E-04 -0.23031E-04 888 0.100E-01 0.226E-02
DAV: 6 -0.115389787128E+03 -0.36580E-05 -0.62252E-05 760 0.387E-02
11 F= -.11538979E+03 E0= -.11537101E+03 d E =-.216322E+00
curvature: -0.78 expect dE=-0.221E+00 dE for cont linesearch -0.279E-06
trial: gam= 0.34132 g(F)= 0.285E+00 g(S)= 0.000E+00 ort =-0.930E-03 (trialstep = 0.447E+00)
search vector abs. value= 0.565E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115460141628E+03 -0.70358E-01 -0.86870E+00 672 0.160E+01 0.107E+00
DAV: 2 -0.115477700558E+03 -0.17559E-01 -0.23268E-01 816 0.234E+00 0.470E-01
DAV: 3 -0.115474498696E+03 0.32019E-02 -0.79103E-03 856 0.556E-01 0.272E-01
DAV: 4 -0.115474125517E+03 0.37318E-03 -0.65876E-03 816 0.469E-01 0.933E-02
DAV: 5 -0.115474120061E+03 0.54556E-05 -0.13558E-03 832 0.211E-01 0.574E-02
DAV: 6 -0.115474143850E+03 -0.23789E-04 -0.28692E-04 768 0.825E-02 0.273E-02
DAV: 7 -0.115474145495E+03 -0.16448E-05 -0.32928E-05 784 0.377E-02
12 F= -.11547415E+03 E0= -.11545536E+03 d E =-.843584E-01
trial-energy change: -0.084358 1 .order -0.084455 -0.127336 -0.041575
step: 0.6636(harm= 0.6636) dis= 0.03191 next Energy= -115.484320 (dE=-0.945E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115480842536E+03 -0.66987E-02 -0.20412E+00 672 0.778E+00 0.525E-01
DAV: 2 -0.115484947956E+03 -0.41054E-02 -0.54598E-02 816 0.114E+00 0.226E-01
DAV: 3 -0.115484187240E+03 0.76072E-03 -0.18763E-03 872 0.270E-01 0.130E-01
DAV: 4 -0.115484118202E+03 0.69038E-04 -0.14682E-03 816 0.223E-01 0.435E-02
DAV: 5 -0.115484126176E+03 -0.79734E-05 -0.31070E-04 840 0.101E-01 0.275E-02
DAV: 6 -0.115484139921E+03 -0.13746E-04 -0.62355E-05 752 0.393E-02 0.133E-02
DAV: 7 -0.115484148119E+03 -0.81978E-05 -0.70631E-06 584 0.182E-02
13 F= -.11548415E+03 E0= -.11546537E+03 d E =-.943610E-01
curvature: -0.66 expect dE=-0.139E+00 dE for cont linesearch -0.669E-06
trial: gam= 0.71949 g(F)= 0.211E+00 g(S)= 0.000E+00 ort =-0.758E-03 (trialstep = 0.490E+00)
search vector abs. value= 0.503E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115551596244E+03 -0.67456E-01 -0.63670E+00 640 0.133E+01 0.741E-01
DAV: 2 -0.115559324852E+03 -0.77286E-02 -0.12138E-01 848 0.179E+00 0.425E-01
DAV: 3 -0.115557735067E+03 0.15898E-02 -0.54259E-03 824 0.434E-01 0.230E-01
DAV: 4 -0.115557665183E+03 0.69884E-04 -0.32500E-03 696 0.327E-01 0.665E-02
DAV: 5 -0.115557637281E+03 0.27903E-04 -0.53110E-04 800 0.144E-01 0.375E-02
DAV: 6 -0.115557639869E+03 -0.25879E-05 -0.21099E-04 736 0.729E-02 0.216E-02
DAV: 7 -0.115557642533E+03 -0.26646E-05 -0.24359E-05 664 0.339E-02
14 F= -.11555764E+03 E0= -.11553886E+03 d E =-.734944E-01
trial-energy change: -0.073494 1 .order -0.073487 -0.103420 -0.043555
step: 0.8470(harm= 0.8470) dis= 0.03607 next Energy= -115.573479 (dE=-0.893E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115570482318E+03 -0.12842E-01 -0.33718E+00 640 0.968E+00 0.541E-01
DAV: 2 -0.115574403844E+03 -0.39215E-02 -0.63737E-02 840 0.130E+00 0.309E-01
DAV: 3 -0.115573551472E+03 0.85237E-03 -0.28932E-03 848 0.317E-01 0.167E-01
DAV: 4 -0.115573492000E+03 0.59472E-04 -0.17120E-03 792 0.239E-01 0.486E-02
DAV: 5 -0.115573488751E+03 0.32487E-05 -0.28012E-04 920 0.104E-01 0.272E-02
DAV: 6 -0.115573504758E+03 -0.16007E-04 -0.10072E-04 760 0.510E-02 0.151E-02
DAV: 7 -0.115573518821E+03 -0.14063E-04 -0.10422E-05 592 0.226E-02 0.765E-03
DAV: 8 -0.115573552498E+03 -0.33677E-04 -0.21217E-05 584 0.244E-02 0.630E-03
DAV: 9 -0.115573569227E+03 -0.16729E-04 -0.39484E-06 608 0.165E-02 0.306E-03
DAV: 10 -0.115573594290E+03 -0.25063E-04 -0.79834E-06 512 0.162E-02 0.374E-03
DAV: 11 -0.115573605600E+03 -0.11310E-04 -0.19260E-06 600 0.823E-03 0.185E-03
DAV: 12 -0.115573613615E+03 -0.80147E-05 -0.13557E-06 520 0.520E-03
15 F= -.11557361E+03 E0= -.11555483E+03 d E =-.894655E-01
curvature: -1.01 expect dE=-0.192E+00 dE for cont linesearch -0.276E-06
trial: gam= 0.91934 g(F)= 0.190E+00 g(S)= 0.000E+00 ort = 0.371E-03 (trialstep = 0.458E+00)
search vector abs. value= 0.616E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115630576018E+03 -0.56970E-01 -0.49355E+00 640 0.115E+01 0.655E-01
DAV: 2 -0.115636564808E+03 -0.59888E-02 -0.90936E-02 832 0.148E+00 0.417E-01
DAV: 3 -0.115634995892E+03 0.15689E-02 -0.57123E-03 856 0.463E-01 0.198E-01
DAV: 4 -0.115634913870E+03 0.82022E-04 -0.18629E-03 768 0.247E-01 0.666E-02
DAV: 5 -0.115634891634E+03 0.22235E-04 -0.46838E-04 824 0.137E-01 0.264E-02
DAV: 6 -0.115634898792E+03 -0.71575E-05 -0.66501E-05 768 0.454E-02
16 F= -.11563490E+03 E0= -.11561612E+03 d E =-.612852E-01
trial-energy change: -0.061285 1 .order -0.061455 -0.087429 -0.035481
step: 0.7824(harm= 0.7716) dis= 0.03624 next Energy= -115.647374 (dE=-0.738E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115645129836E+03 -0.10238E-01 -0.24655E+00 640 0.812E+00 0.459E-01
DAV: 2 -0.115648160133E+03 -0.30303E-02 -0.45714E-02 816 0.105E+00 0.294E-01
DAV: 3 -0.115647389074E+03 0.77106E-03 -0.27968E-03 872 0.325E-01 0.141E-01
DAV: 4 -0.115647358497E+03 0.30577E-04 -0.96024E-04 760 0.178E-01 0.467E-02
DAV: 5 -0.115647357568E+03 0.92919E-06 -0.23675E-04 776 0.987E-02 0.191E-02
DAV: 6 -0.115647369997E+03 -0.12429E-04 -0.35634E-05 752 0.324E-02 0.105E-02
DAV: 7 -0.115647387719E+03 -0.17721E-04 -0.87533E-06 544 0.179E-02 0.466E-03
DAV: 8 -0.115647407634E+03 -0.19915E-04 -0.29150E-06 536 0.112E-02 0.273E-03
DAV: 9 -0.115647432450E+03 -0.24816E-04 -0.64868E-06 536 0.174E-02 0.334E-03
DAV: 10 -0.115647442838E+03 -0.10388E-04 -0.27730E-06 576 0.105E-02 0.250E-03
DAV: 11 -0.115647447113E+03 -0.42748E-05 -0.10177E-06 560 0.554E-03
17 F= -.11564745E+03 E0= -.11562867E+03 d E =-.738335E-01
curvature: -1.25 expect dE=-0.205E+00 dE for cont linesearch -0.246E-07
trial: gam= 0.88211 g(F)= 0.164E+00 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.501E+00)
search vector abs. value= 0.644E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115691608093E+03 -0.44165E-01 -0.80610E+00 640 0.146E+01 0.895E-01
DAV: 2 -0.115702583564E+03 -0.10975E-01 -0.15513E-01 816 0.198E+00 0.485E-01
DAV: 3 -0.115700341346E+03 0.22422E-02 -0.55154E-03 832 0.463E-01 0.262E-01
DAV: 4 -0.115700128656E+03 0.21269E-03 -0.42884E-03 784 0.369E-01 0.638E-02
DAV: 5 -0.115700104426E+03 0.24230E-04 -0.70935E-04 832 0.169E-01 0.429E-02
DAV: 6 -0.115700115930E+03 -0.11504E-04 -0.21741E-04 792 0.781E-02 0.235E-02
DAV: 7 -0.115700116105E+03 -0.17560E-06 -0.42481E-05 776 0.434E-02
18 F= -.11570012E+03 E0= -.11568134E+03 d E =-.526690E-01
trial-energy change: -0.052669 1 .order -0.052731 -0.082326 -0.023136
step: 0.6966(harm= 0.6966) dis= 0.03425 next Energy= -115.704700 (dE=-0.573E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115703321933E+03 -0.32060E-02 -0.12313E+00 640 0.572E+00 0.351E-01
DAV: 2 -0.115705003911E+03 -0.16820E-02 -0.23792E-02 824 0.776E-01 0.188E-01
DAV: 3 -0.115704660643E+03 0.34327E-03 -0.85148E-04 848 0.179E-01 0.100E-01
DAV: 4 -0.115704639166E+03 0.21478E-04 -0.65070E-04 800 0.144E-01 0.245E-02
DAV: 5 -0.115704641934E+03 -0.27689E-05 -0.10555E-04 832 0.645E-02 0.172E-02
DAV: 6 -0.115704652094E+03 -0.10159E-04 -0.37063E-05 720 0.338E-02 0.916E-03
DAV: 7 -0.115704656189E+03 -0.40957E-05 -0.56688E-06 624 0.162E-02
19 F= -.11570466E+03 E0= -.11568588E+03 d E =-.572091E-01
curvature: -1.36 expect dE=-0.193E+00 dE for cont linesearch -0.123E-07
trial: gam= 0.85119 g(F)= 0.142E+00 g(S)= 0.000E+00 ort = 0.761E-04 (trialstep = 0.540E+00)
search vector abs. value= 0.608E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115745349518E+03 -0.40697E-01 -0.89565E+00 640 0.156E+01 0.881E-01
DAV: 2 -0.115758991292E+03 -0.13642E-01 -0.17626E-01 800 0.207E+00 0.509E-01
DAV: 3 -0.115756811875E+03 0.21794E-02 -0.70425E-03 848 0.543E-01 0.274E-01
DAV: 4 -0.115756540684E+03 0.27119E-03 -0.35476E-03 736 0.328E-01 0.720E-02
DAV: 5 -0.115756568373E+03 -0.27689E-04 -0.73196E-04 776 0.167E-01 0.354E-02
DAV: 6 -0.115756571763E+03 -0.33896E-05 -0.80153E-05 752 0.503E-02
20 F= -.11575657E+03 E0= -.11573779E+03 d E =-.519156E-01
trial-energy change: -0.051916 1 .order -0.051821 -0.076460 -0.027182
step: 0.8379(harm= 0.8379) dis= 0.04174 next Energy= -115.763974 (dE=-0.593E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115760784906E+03 -0.42165E-02 -0.27221E+00 640 0.860E+00 0.487E-01
DAV: 2 -0.115764891507E+03 -0.41066E-02 -0.53424E-02 808 0.114E+00 0.278E-01
DAV: 3 -0.115764240355E+03 0.65115E-03 -0.21038E-03 840 0.297E-01 0.149E-01
DAV: 4 -0.115764164565E+03 0.75791E-04 -0.10806E-03 768 0.181E-01 0.391E-02
DAV: 5 -0.115764178103E+03 -0.13539E-04 -0.22458E-04 776 0.942E-02 0.193E-02
DAV: 6 -0.115764186368E+03 -0.82646E-05 -0.24025E-05 656 0.280E-02
21 F= -.11576419E+03 E0= -.11574540E+03 d E =-.595302E-01
curvature: -1.80 expect dE=-0.225E+00 dE for cont linesearch -0.135E-05
trial: gam= 0.88165 g(F)= 0.125E+00 g(S)= 0.000E+00 ort = 0.674E-03 (trialstep = 0.600E+00)
search vector abs. value= 0.599E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115793669257E+03 -0.29491E-01 -0.87979E+00 656 0.154E+01 0.852E-01
DAV: 2 -0.115803831820E+03 -0.10163E-01 -0.15104E-01 872 0.193E+00 0.501E-01
DAV: 3 -0.115801940015E+03 0.18918E-02 -0.51643E-03 776 0.413E-01 0.255E-01
DAV: 4 -0.115801696439E+03 0.24358E-03 -0.37885E-03 744 0.317E-01 0.517E-02
DAV: 5 -0.115801680343E+03 0.16095E-04 -0.52249E-04 824 0.132E-01 0.388E-02
DAV: 6 -0.115801695000E+03 -0.14657E-04 -0.24641E-04 728 0.900E-02 0.227E-02
DAV: 7 -0.115801708211E+03 -0.13211E-04 -0.36453E-05 792 0.409E-02 0.136E-02
DAV: 8 -0.115801746532E+03 -0.38322E-04 -0.32768E-05 640 0.356E-02 0.560E-03
DAV: 9 -0.115801786124E+03 -0.39591E-04 -0.86648E-06 544 0.186E-02 0.594E-03
DAV: 10 -0.115801840206E+03 -0.54083E-04 -0.11468E-05 512 0.233E-02 0.329E-03
DAV: 11 -0.115801869787E+03 -0.29580E-04 -0.89499E-06 576 0.150E-02 0.399E-03
DAV: 12 -0.115801881519E+03 -0.11732E-04 -0.17365E-06 568 0.778E-03 0.208E-03
DAV: 13 -0.115801891542E+03 -0.10023E-04 -0.24630E-06 544 0.809E-03 0.130E-03
DAV: 14 -0.115801897570E+03 -0.60275E-05 -0.74697E-07 544 0.355E-03
22 F= -.11580190E+03 E0= -.11578311E+03 d E =-.377112E-01
trial-energy change: -0.037711 1 .order -0.037818 -0.075241 -0.000394
step: 0.6027(harm= 0.6027) dis= 0.03056 next Energy= -115.802005 (dE=-0.378E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115801901117E+03 -0.95749E-05 -0.24511E-04 752 0.812E-02 0.459E-03
DAV: 2 -0.115801901686E+03 -0.56934E-06 -0.39540E-06 632 0.105E-02
23 F= -.11580190E+03 E0= -.11578312E+03 d E =-.377153E-01
curvature: -1.44 expect dE=-0.127E+00 dE for cont linesearch -0.224E-09
trial: gam= 0.70890 g(F)= 0.884E-01 g(S)= 0.000E+00 ort =-0.965E-05 (trialstep = 0.600E+00)
search vector abs. value= 0.389E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115820435984E+03 -0.18535E-01 -0.75339E+00 640 0.145E+01 0.731E-01
DAV: 2 -0.115833086494E+03 -0.12651E-01 -0.15732E-01 792 0.196E+00 0.460E-01
DAV: 3 -0.115831091416E+03 0.19951E-02 -0.45771E-03 848 0.434E-01 0.254E-01
DAV: 4 -0.115830837754E+03 0.25366E-03 -0.47774E-03 792 0.382E-01 0.670E-02
DAV: 5 -0.115830792063E+03 0.45692E-04 -0.80122E-04 816 0.179E-01 0.383E-02
DAV: 6 -0.115830800608E+03 -0.85452E-05 -0.19579E-04 784 0.707E-02 0.196E-02
DAV: 7 -0.115830804196E+03 -0.35879E-05 -0.18014E-05 568 0.303E-02
24 F= -.11583080E+03 E0= -.11581202E+03 d E =-.289025E-01
trial-energy change: -0.028903 1 .order -0.029113 -0.053024 -0.005202
step: 0.6675(harm= 0.6655) dis= 0.02777 next Energy= -115.831095 (dE=-0.292E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115830983858E+03 -0.18325E-03 -0.95231E-02 672 0.164E+00 0.827E-02
DAV: 2 -0.115831145639E+03 -0.16178E-03 -0.20669E-03 832 0.227E-01 0.521E-02
DAV: 3 -0.115831125148E+03 0.20491E-04 -0.65016E-05 840 0.508E-02 0.293E-02
DAV: 4 -0.115831132863E+03 -0.77140E-05 -0.64173E-05 752 0.456E-02
25 F= -.11583113E+03 E0= -.11581235E+03 d E =-.292312E-01
curvature: -1.46 expect dE=-0.690E-01 dE for cont linesearch -0.146E-05
trial: gam= 0.54219 g(F)= 0.471E-01 g(S)= 0.000E+00 ort =-0.622E-03 (trialstep = 0.614E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115841185389E+03 -0.10060E-01 -0.37091E+00 640 0.103E+01 0.500E-01
DAV: 2 -0.115847059738E+03 -0.58743E-02 -0.78535E-02 864 0.139E+00 0.310E-01
DAV: 3 -0.115846211637E+03 0.84810E-03 -0.25636E-03 848 0.312E-01 0.168E-01
DAV: 4 -0.115846100887E+03 0.11075E-03 -0.16210E-03 728 0.244E-01 0.413E-02
DAV: 5 -0.115846093266E+03 0.76215E-05 -0.31743E-04 800 0.110E-01 0.252E-02
DAV: 6 -0.115846087644E+03 0.56213E-05 -0.93425E-05 736 0.532E-02
26 F= -.11584609E+03 E0= -.11582730E+03 d E =-.149548E-01
trial-energy change: -0.014955 1 .order -0.014903 -0.028688 -0.001118
step: 0.6382(harm= 0.6385) dis= 0.01702 next Energy= -115.846110 (dE=-0.150E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115846103519E+03 -0.10253E-04 -0.60791E-03 760 0.419E-01 0.225E-02
DAV: 2 -0.115846117850E+03 -0.14331E-04 -0.13390E-04 808 0.582E-02 0.131E-02
DAV: 3 -0.115846123089E+03 -0.52388E-05 -0.49793E-06 552 0.196E-02
27 F= -.11584612E+03 E0= -.11582734E+03 d E =-.149902E-01
curvature: -1.10 expect dE=-0.433E-01 dE for cont linesearch -0.125E-06
trial: gam= 0.84534 g(F)= 0.394E-01 g(S)= 0.000E+00 ort = 0.135E-03 (trialstep = 0.619E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115855999940E+03 -0.98821E-02 -0.31797E+00 640 0.963E+00 0.489E-01
DAV: 2 -0.115860859413E+03 -0.48595E-02 -0.71736E-02 848 0.131E+00 0.302E-01
DAV: 3 -0.115860107795E+03 0.75162E-03 -0.28365E-03 848 0.320E-01 0.170E-01
DAV: 4 -0.115860048430E+03 0.59365E-04 -0.18200E-03 728 0.235E-01 0.551E-02
DAV: 5 -0.115860020917E+03 0.27513E-04 -0.28645E-04 952 0.122E-01 0.238E-02
DAV: 6 -0.115860027452E+03 -0.65351E-05 -0.12115E-04 736 0.612E-02 0.148E-02
DAV: 7 -0.115860029066E+03 -0.16139E-05 -0.15371E-05 584 0.279E-02
28 F= -.11586003E+03 E0= -.11584124E+03 d E =-.139060E-01
trial-energy change: -0.013906 1 .order -0.013890 -0.024469 -0.003312
step: 0.7154(harm= 0.7154) dis= 0.01806 next Energy= -115.860272 (dE=-0.141E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115860205325E+03 -0.17787E-03 -0.78241E-02 656 0.151E+00 0.774E-02
DAV: 2 -0.115860325662E+03 -0.12034E-03 -0.18233E-03 856 0.210E-01 0.467E-02
DAV: 3 -0.115860310219E+03 0.15443E-04 -0.72266E-05 792 0.500E-02 0.269E-02
DAV: 4 -0.115860312640E+03 -0.24217E-05 -0.50993E-05 712 0.396E-02
29 F= -.11586031E+03 E0= -.11584153E+03 d E =-.141896E-01
curvature: -1.40 expect dE=-0.325E-01 dE for cont linesearch -0.106E-05
trial: gam= 0.59818 g(F)= 0.232E-01 g(S)= 0.000E+00 ort =-0.342E-03 (trialstep = 0.638E+00)
search vector abs. value= 0.781E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115862471140E+03 -0.21609E-02 -0.25285E+00 640 0.863E+00 0.506E-01
DAV: 2 -0.115867097581E+03 -0.46264E-02 -0.60220E-02 848 0.121E+00 0.241E-01
DAV: 3 -0.115866410713E+03 0.68687E-03 -0.18346E-03 800 0.263E-01 0.138E-01
DAV: 4 -0.115866289712E+03 0.12100E-03 -0.14610E-03 736 0.230E-01 0.396E-02
DAV: 5 -0.115866284964E+03 0.47482E-05 -0.27359E-04 824 0.103E-01 0.248E-02
DAV: 6 -0.115866284803E+03 0.16062E-06 -0.87081E-05 752 0.489E-02
30 F= -.11586628E+03 E0= -.11584750E+03 d E =-.597216E-02
trial-energy change: -0.005972 1 .order -0.005845 -0.014683 0.002994
step: 0.5337(harm= 0.5299) dis= 0.00906 next Energy= -115.866529 (dE=-0.622E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115866419929E+03 -0.13497E-03 -0.67228E-02 656 0.141E+00 0.786E-02
DAV: 2 -0.115866547618E+03 -0.12769E-03 -0.16392E-03 840 0.201E-01 0.401E-02
DAV: 3 -0.115866532554E+03 0.15063E-04 -0.50566E-05 824 0.433E-02 0.235E-02
DAV: 4 -0.115866536626E+03 -0.40717E-05 -0.48807E-05 728 0.409E-02
31 F= -.11586654E+03 E0= -.11584775E+03 d E =-.622399E-02
curvature: -0.90 expect dE=-0.129E-01 dE for cont linesearch -0.260E-05
trial: gam= 0.60137 g(F)= 0.144E-01 g(S)= 0.000E+00 ort = 0.475E-03 (trialstep = 0.617E+00)
search vector abs. value= 0.432E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115870549601E+03 -0.40170E-02 -0.11354E+00 640 0.574E+00 0.249E-01
DAV: 2 -0.115872485353E+03 -0.19358E-02 -0.23355E-02 840 0.751E-01 0.158E-01
DAV: 3 -0.115872277296E+03 0.20806E-03 -0.59986E-04 824 0.148E-01 0.881E-02
DAV: 4 -0.115872262027E+03 0.15269E-04 -0.48603E-04 744 0.130E-01 0.204E-02
DAV: 5 -0.115872264136E+03 -0.21086E-05 -0.88886E-05 872 0.522E-02
32 F= -.11587226E+03 E0= -.11585348E+03 d E =-.572751E-02
trial-energy change: -0.005728 1 .order -0.005767 -0.009049 -0.002485
step: 0.8507(harm= 0.8507) dis= 0.01013 next Energy= -115.872774 (dE=-0.624E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115872501605E+03 -0.23958E-03 -0.16288E-01 640 0.217E+00 0.963E-02
DAV: 2 -0.115872790680E+03 -0.28907E-03 -0.34181E-03 840 0.287E-01 0.595E-02
DAV: 3 -0.115872763051E+03 0.27629E-04 -0.80514E-05 808 0.560E-02 0.337E-02
DAV: 4 -0.115872763728E+03 -0.67732E-06 -0.78845E-05 752 0.524E-02
33 F= -.11587276E+03 E0= -.11585398E+03 d E =-.622710E-02
curvature: -1.25 expect dE=-0.227E-01 dE for cont linesearch -0.128E-05
trial: gam= 1.27220 g(F)= 0.181E-01 g(S)= 0.000E+00 ort =-0.210E-03 (trialstep = 0.328E+00)
search vector abs. value= 0.875E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115876716273E+03 -0.39532E-02 -0.55408E-01 640 0.405E+00 0.210E-01
DAV: 2 -0.115877746609E+03 -0.10303E-02 -0.12827E-02 768 0.551E-01 0.114E-01
DAV: 3 -0.115877649528E+03 0.97081E-04 -0.32562E-04 840 0.116E-01 0.673E-02
DAV: 4 -0.115877647578E+03 0.19492E-05 -0.43745E-04 712 0.127E-01 0.225E-02
DAV: 5 -0.115877642684E+03 0.48945E-05 -0.79083E-05 840 0.538E-02
34 F= -.11587764E+03 E0= -.11585886E+03 d E =-.487896E-02
trial-energy change: -0.004879 1 .order -0.004798 -0.005851 -0.003745
step: 0.7153(harm= 0.9102) dis= 0.01210 next Energy= -115.879991 (dE=-0.723E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115879191949E+03 -0.15444E-02 -0.77250E-01 640 0.478E+00 0.247E-01
DAV: 2 -0.115880672995E+03 -0.14810E-02 -0.18235E-02 768 0.657E-01 0.134E-01
DAV: 3 -0.115880529098E+03 0.14390E-03 -0.44943E-04 824 0.138E-01 0.801E-02
DAV: 4 -0.115880517892E+03 0.11206E-04 -0.65388E-04 712 0.154E-01 0.285E-02
DAV: 5 -0.115880509339E+03 0.85537E-05 -0.11498E-04 848 0.654E-02 0.223E-02
DAV: 6 -0.115880504662E+03 0.46770E-05 -0.63801E-05 728 0.442E-02
35 F= -.11588050E+03 E0= -.11586172E+03 d E =-.774093E-02
curvature: -1.98 expect dE=-0.309E-01 dE for cont linesearch -0.260E-03
ZBRENT: extrapolating
opt : 0.8789 next Energy= -115.880782 (dE=-0.802E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115880549640E+03 -0.40301E-04 -0.13793E-01 640 0.202E+00 0.105E-01
DAV: 2 -0.115880814343E+03 -0.26470E-03 -0.32258E-03 800 0.276E-01 0.570E-02
DAV: 3 -0.115880787257E+03 0.27086E-04 -0.75259E-05 808 0.569E-02 0.335E-02
DAV: 4 -0.115880785760E+03 0.14973E-05 -0.10368E-04 736 0.612E-02 0.110E-02
DAV: 5 -0.115880785543E+03 0.21647E-06 -0.18298E-05 688 0.276E-02
36 F= -.11588079E+03 E0= -.11586200E+03 d E =-.802181E-02
curvature: -2.11 expect dE=-0.478E-01 dE for cont linesearch -0.639E-08
trial: gam= 1.26098 g(F)= 0.227E-01 g(S)= 0.000E+00 ort =-0.163E-04 (trialstep = 0.237E+00)
search vector abs. value= 0.162E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115884409653E+03 -0.36239E-02 -0.54590E-01 640 0.397E+00 0.181E-01
DAV: 2 -0.115885331027E+03 -0.92137E-03 -0.11337E-02 824 0.516E-01 0.110E-01
DAV: 3 -0.115885258937E+03 0.72090E-04 -0.29572E-04 792 0.108E-01 0.636E-02
DAV: 4 -0.115885266593E+03 -0.76559E-05 -0.32931E-04 704 0.106E-01 0.202E-02
DAV: 5 -0.115885262354E+03 0.42387E-05 -0.52349E-05 816 0.448E-02
37 F= -.11588526E+03 E0= -.11586648E+03 d E =-.447681E-02
trial-energy change: -0.004477 1 .order -0.004442 -0.005362 -0.003522
step: 0.6905(harm= 0.6905) dis= 0.01621 next Energy= -115.888599 (dE=-0.781E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115885613968E+03 -0.34737E-03 -0.19998E+00 640 0.759E+00 0.348E-01
DAV: 2 -0.115888971503E+03 -0.33575E-02 -0.41629E-02 824 0.989E-01 0.211E-01
DAV: 3 -0.115888692840E+03 0.27866E-03 -0.10636E-03 808 0.205E-01 0.122E-01
DAV: 4 -0.115888695894E+03 -0.30545E-05 -0.12132E-03 736 0.202E-01 0.387E-02
DAV: 5 -0.115888676782E+03 0.19112E-04 -0.18768E-04 864 0.842E-02 0.251E-02
DAV: 6 -0.115888674730E+03 0.20515E-05 -0.10236E-04 768 0.559E-02 0.913E-03
DAV: 7 -0.115888675745E+03 -0.10153E-05 -0.70586E-06 576 0.168E-02
38 F= -.11588868E+03 E0= -.11586989E+03 d E =-.789020E-02
curvature: -2.47 expect dE=-0.411E-01 dE for cont linesearch -0.384E-07
trial: gam= 0.71440 g(F)= 0.167E-01 g(S)= 0.000E+00 ort = 0.502E-04 (trialstep = 0.328E+00)
search vector abs. value= 0.993E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115891710005E+03 -0.30353E-02 -0.78764E-01 640 0.478E+00 0.240E-01
DAV: 2 -0.115892998726E+03 -0.12887E-02 -0.16050E-02 776 0.618E-01 0.125E-01
DAV: 3 -0.115892875428E+03 0.12330E-03 -0.48322E-04 856 0.127E-01 0.707E-02
DAV: 4 -0.115892847802E+03 0.27626E-04 -0.31126E-04 752 0.109E-01 0.175E-02
DAV: 5 -0.115892848641E+03 -0.83809E-06 -0.62219E-05 808 0.472E-02
39 F= -.11589285E+03 E0= -.11587407E+03 d E =-.417290E-02
trial-energy change: -0.004173 1 .order -0.004167 -0.005473 -0.002861
step: 0.6866(harm= 0.6866) dis= 0.01305 next Energy= -115.894410 (dE=-0.573E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115892999613E+03 -0.15181E-03 -0.94471E-01 640 0.524E+00 0.265E-01
DAV: 2 -0.115894562129E+03 -0.15625E-02 -0.19327E-02 776 0.678E-01 0.137E-01
DAV: 3 -0.115894411832E+03 0.15030E-03 -0.55783E-04 864 0.138E-01 0.773E-02
DAV: 4 -0.115894379137E+03 0.32696E-04 -0.39000E-04 752 0.122E-01 0.196E-02
DAV: 5 -0.115894379853E+03 -0.71631E-06 -0.78704E-05 840 0.536E-02
40 F= -.11589438E+03 E0= -.11587560E+03 d E =-.570411E-02
curvature: -2.04 expect dE=-0.286E-01 dE for cont linesearch -0.642E-06
trial: gam= 0.86820 g(F)= 0.140E-01 g(S)= 0.000E+00 ort =-0.177E-03 (trialstep = 0.399E+00)
search vector abs. value= 0.886E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115896458650E+03 -0.20795E-02 -0.99363E-01 640 0.542E+00 0.243E-01
DAV: 2 -0.115898368657E+03 -0.19100E-02 -0.23327E-02 800 0.730E-01 0.142E-01
DAV: 3 -0.115898234502E+03 0.13415E-03 -0.48248E-04 816 0.130E-01 0.842E-02
DAV: 4 -0.115898213018E+03 0.21485E-04 -0.51362E-04 688 0.143E-01 0.234E-02
DAV: 5 -0.115898211014E+03 0.20036E-05 -0.97541E-05 808 0.584E-02
41 F= -.11589821E+03 E0= -.11587943E+03 d E =-.383116E-02
trial-energy change: -0.003831 1 .order -0.003817 -0.005546 -0.002088
step: 0.6406(harm= 0.6406) dis= 0.01180 next Energy= -115.898827 (dE=-0.445E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115898195289E+03 0.17728E-04 -0.36262E-01 640 0.327E+00 0.147E-01
DAV: 2 -0.115898907272E+03 -0.71198E-03 -0.86753E-03 792 0.445E-01 0.856E-02
DAV: 3 -0.115898854680E+03 0.52592E-04 -0.17229E-04 792 0.803E-02 0.515E-02
DAV: 4 -0.115898844643E+03 0.10037E-04 -0.21581E-04 704 0.938E-02 0.159E-02
DAV: 5 -0.115898844497E+03 0.14577E-06 -0.40429E-05 792 0.378E-02
42 F= -.11589884E+03 E0= -.11588006E+03 d E =-.446464E-02
curvature: -2.04 expect dE=-0.231E-01 dE for cont linesearch -0.509E-07
trial: gam= 0.77824 g(F)= 0.113E-01 g(S)= 0.000E+00 ort =-0.470E-04 (trialstep = 0.448E+00)
search vector abs. value= 0.649E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115901122850E+03 -0.22782E-02 -0.89334E-01 640 0.512E+00 0.224E-01
DAV: 2 -0.115902838831E+03 -0.17160E-02 -0.20481E-02 752 0.687E-01 0.140E-01
DAV: 3 -0.115902715358E+03 0.12347E-03 -0.50041E-04 856 0.140E-01 0.850E-02
DAV: 4 -0.115902719593E+03 -0.42352E-05 -0.65816E-04 704 0.155E-01 0.291E-02
DAV: 5 -0.115902709395E+03 0.10199E-04 -0.11137E-04 824 0.678E-02 0.201E-02
DAV: 6 -0.115902709968E+03 -0.57374E-06 -0.67039E-05 712 0.452E-02
43 F= -.11590271E+03 E0= -.11588393E+03 d E =-.386547E-02
trial-energy change: -0.003865 1 .order -0.003825 -0.005034 -0.002616
step: 0.8545(harm= 0.9319) dis= 0.01385 next Energy= -115.903929 (dE=-0.508E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115902803210E+03 -0.93815E-04 -0.73828E-01 640 0.466E+00 0.205E-01
DAV: 2 -0.115904207716E+03 -0.14045E-02 -0.16799E-02 760 0.622E-01 0.127E-01
DAV: 3 -0.115904106927E+03 0.10079E-03 -0.41139E-04 864 0.125E-01 0.764E-02
DAV: 4 -0.115904106972E+03 -0.45603E-07 -0.49626E-04 704 0.133E-01 0.250E-02
DAV: 5 -0.115904099086E+03 0.78863E-05 -0.82685E-05 816 0.589E-02
44 F= -.11590410E+03 E0= -.11588532E+03 d E =-.525459E-02
curvature: -2.62 expect dE=-0.346E-01 dE for cont linesearch -0.328E-04
trial: gam= 1.13395 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.901E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.987E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115906499877E+03 -0.23929E-02 -0.87424E-01 640 0.503E+00 0.209E-01
DAV: 2 -0.115907971676E+03 -0.14718E-02 -0.17507E-02 776 0.639E-01 0.133E-01
DAV: 3 -0.115907871104E+03 0.10057E-03 -0.41497E-04 800 0.125E-01 0.766E-02
DAV: 4 -0.115907868981E+03 0.21225E-05 -0.41642E-04 728 0.119E-01 0.213E-02
DAV: 5 -0.115907864497E+03 0.44845E-05 -0.71330E-05 848 0.520E-02
45 F= -.11590786E+03 E0= -.11588908E+03 d E =-.376541E-02
trial-energy change: -0.003765 1 .order -0.003728 -0.004953 -0.002504
step: 0.7034(harm= 0.7034) dis= 0.01405 next Energy= -115.909107 (dE=-0.501E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115907790212E+03 0.78769E-04 -0.91441E-01 640 0.514E+00 0.214E-01
DAV: 2 -0.115909323188E+03 -0.15330E-02 -0.18281E-02 792 0.653E-01 0.136E-01
DAV: 3 -0.115909217962E+03 0.10523E-03 -0.43288E-04 880 0.126E-01 0.780E-02
DAV: 4 -0.115909213274E+03 0.46886E-05 -0.41018E-04 728 0.119E-01 0.206E-02
DAV: 5 -0.115909210148E+03 0.31253E-05 -0.71255E-05 848 0.518E-02
46 F= -.11590921E+03 E0= -.11589043E+03 d E =-.511106E-02
curvature: -2.44 expect dE=-0.305E-01 dE for cont linesearch -0.127E-05
trial: gam= 1.07871 g(F)= 0.125E-01 g(S)= 0.000E+00 ort = 0.226E-03 (trialstep = 0.323E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115911119839E+03 -0.19066E-02 -0.97701E-01 640 0.533E+00 0.225E-01
DAV: 2 -0.115912827421E+03 -0.17076E-02 -0.19985E-02 752 0.668E-01 0.131E-01
DAV: 3 -0.115912754071E+03 0.73351E-04 -0.46913E-04 856 0.117E-01 0.763E-02
DAV: 4 -0.115912748146E+03 0.59241E-05 -0.31823E-04 704 0.112E-01 0.152E-02
DAV: 5 -0.115912751060E+03 -0.29134E-05 -0.68382E-05 840 0.458E-02
47 F= -.11591275E+03 E0= -.11589397E+03 d E =-.354091E-02
trial-energy change: -0.003541 1 .order -0.003505 -0.004126 -0.002885
step: 1.0753(harm= 1.0753) dis= 0.02381 next Energy= -115.916070 (dE=-0.686E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115907536176E+03 0.52120E-02 -0.52785E+00 640 0.124E+01 0.522E-01
DAV: 2 -0.115916755301E+03 -0.92191E-02 -0.10812E-01 752 0.155E+00 0.305E-01
DAV: 3 -0.115916311151E+03 0.44415E-03 -0.26040E-03 856 0.275E-01 0.178E-01
DAV: 4 -0.115916207927E+03 0.10322E-03 -0.16790E-03 728 0.259E-01 0.344E-02
DAV: 5 -0.115916222591E+03 -0.14664E-04 -0.36812E-04 840 0.106E-01 0.300E-02
DAV: 6 -0.115916219260E+03 0.33310E-05 -0.86911E-05 752 0.528E-02
48 F= -.11591622E+03 E0= -.11589744E+03 d E =-.700911E-02
curvature: -5.39 expect dE=-0.101E+00 dE for cont linesearch -0.603E-05
trial: gam= 1.39102 g(F)= 0.187E-01 g(S)= 0.000E+00 ort = 0.378E-03 (trialstep = 0.227E+00)
search vector abs. value= 0.267E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115917934053E+03 -0.17115E-02 -0.10282E+00 640 0.547E+00 0.235E-01
DAV: 2 -0.115919831014E+03 -0.18970E-02 -0.21989E-02 736 0.705E-01 0.133E-01
DAV: 3 -0.115919764097E+03 0.66916E-04 -0.52138E-04 840 0.121E-01 0.775E-02
DAV: 4 -0.115919758282E+03 0.58157E-05 -0.34125E-04 720 0.118E-01 0.170E-02
DAV: 5 -0.115919761944E+03 -0.36627E-05 -0.71643E-05 816 0.483E-02
49 F= -.11591976E+03 E0= -.11590098E+03 d E =-.354268E-02
trial-energy change: -0.003543 1 .order -0.003535 -0.004364 -0.002707
step: 0.5970(harm= 0.5970) dis= 0.01766 next Energy= -115.921965 (dE=-0.575E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115917294899E+03 0.24634E-02 -0.27390E+00 640 0.892E+00 0.381E-01
DAV: 2 -0.115922335435E+03 -0.50405E-02 -0.58651E-02 728 0.115E+00 0.215E-01
DAV: 3 -0.115922137734E+03 0.19770E-03 -0.14087E-03 848 0.200E-01 0.127E-01
DAV: 4 -0.115922091829E+03 0.45905E-04 -0.10016E-03 736 0.201E-01 0.309E-02
DAV: 5 -0.115922093238E+03 -0.14093E-05 -0.20165E-04 848 0.826E-02 0.263E-02
DAV: 6 -0.115922090755E+03 0.24829E-05 -0.82256E-05 760 0.523E-02
50 F= -.11592209E+03 E0= -.11590331E+03 d E =-.587149E-02
curvature: -4.14 expect dE=-0.589E-01 dE for cont linesearch -0.935E-05
trial: gam= 0.72361 g(F)= 0.142E-01 g(S)= 0.000E+00 ort = 0.776E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115923858378E+03 -0.17651E-02 -0.10948E+00 640 0.564E+00 0.232E-01
DAV: 2 -0.115925861445E+03 -0.20031E-02 -0.23413E-02 760 0.732E-01 0.138E-01
DAV: 3 -0.115925775321E+03 0.86123E-04 -0.61890E-04 864 0.137E-01 0.817E-02
DAV: 4 -0.115925775479E+03 -0.15808E-06 -0.50806E-04 712 0.136E-01 0.255E-02
DAV: 5 -0.115925771675E+03 0.38045E-05 -0.84025E-05 792 0.567E-02
51 F= -.11592577E+03 E0= -.11590699E+03 d E =-.368092E-02
trial-energy change: -0.003681 1 .order -0.003662 -0.004445 -0.002880
step: 0.8542(harm= 0.8542) dis= 0.01732 next Energy= -115.928402 (dE=-0.631E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115922151224E+03 0.36243E-02 -0.37036E+00 640 0.104E+01 0.425E-01
DAV: 2 -0.115928960722E+03 -0.68095E-02 -0.79710E-02 760 0.135E+00 0.254E-01
DAV: 3 -0.115928641570E+03 0.31915E-03 -0.21257E-03 864 0.256E-01 0.152E-01
DAV: 4 -0.115928621044E+03 0.20526E-04 -0.19004E-03 768 0.262E-01 0.508E-02
DAV: 5 -0.115928597473E+03 0.23571E-04 -0.31097E-04 832 0.110E-01 0.383E-02
DAV: 6 -0.115928589892E+03 0.75817E-05 -0.24740E-04 760 0.893E-02 0.147E-02
DAV: 7 -0.115928589276E+03 0.61604E-06 -0.22244E-05 640 0.311E-02
52 F= -.11592859E+03 E0= -.11590981E+03 d E =-.649852E-02
curvature: -4.48 expect dE=-0.642E-01 dE for cont linesearch -0.716E-05
trial: gam= 1.00158 g(F)= 0.143E-01 g(S)= 0.000E+00 ort = 0.498E-03 (trialstep = 0.373E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115929391537E+03 -0.80165E-03 -0.19932E+00 640 0.764E+00 0.314E-01
DAV: 2 -0.115933066223E+03 -0.36747E-02 -0.42293E-02 752 0.977E-01 0.181E-01
DAV: 3 -0.115932906073E+03 0.16015E-03 -0.10296E-03 864 0.168E-01 0.106E-01
DAV: 4 -0.115932849191E+03 0.56882E-04 -0.58062E-04 744 0.161E-01 0.210E-02
DAV: 5 -0.115932858245E+03 -0.90536E-05 -0.14295E-04 816 0.652E-02 0.205E-02
DAV: 6 -0.115932855001E+03 0.32443E-05 -0.38821E-05 704 0.367E-02
53 F= -.11593286E+03 E0= -.11591407E+03 d E =-.426572E-02
trial-energy change: -0.004266 1 .order -0.004279 -0.005530 -0.003029
step: 0.8258(harm= 0.8258) dis= 0.01777 next Energy= -115.934703 (dE=-0.611E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115929545922E+03 0.33123E-02 -0.29256E+00 640 0.925E+00 0.382E-01
DAV: 2 -0.115934958356E+03 -0.54124E-02 -0.62199E-02 744 0.118E+00 0.219E-01
DAV: 3 -0.115934715395E+03 0.24296E-03 -0.14863E-03 864 0.202E-01 0.129E-01
DAV: 4 -0.115934622855E+03 0.92541E-04 -0.86075E-04 728 0.197E-01 0.251E-02
DAV: 5 -0.115934635500E+03 -0.12646E-04 -0.21395E-04 840 0.799E-02 0.250E-02
DAV: 6 -0.115934630812E+03 0.46881E-05 -0.56478E-05 768 0.440E-02
54 F= -.11593463E+03 E0= -.11591585E+03 d E =-.604154E-02
curvature: -4.77 expect dE=-0.878E-01 dE for cont linesearch -0.127E-06
trial: gam= 1.37057 g(F)= 0.184E-01 g(S)= 0.000E+00 ort = 0.674E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.340E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115935554297E+03 -0.91880E-03 -0.15436E+00 640 0.672E+00 0.277E-01
DAV: 2 -0.115938468302E+03 -0.29140E-02 -0.32818E-02 736 0.853E-01 0.156E-01
DAV: 3 -0.115938348581E+03 0.11972E-03 -0.70394E-04 824 0.139E-01 0.929E-02
DAV: 4 -0.115938311356E+03 0.37225E-04 -0.48012E-04 720 0.146E-01 0.178E-02
DAV: 5 -0.115938318417E+03 -0.70613E-05 -0.12005E-04 848 0.592E-02 0.180E-02
DAV: 6 -0.115938317109E+03 0.13082E-05 -0.18595E-05 600 0.255E-02
55 F= -.11593832E+03 E0= -.11591953E+03 d E =-.368630E-02
trial-energy change: -0.003686 1 .order -0.003708 -0.004320 -0.003097
step: 0.8245(harm= 0.8245) dis= 0.02288 next Energy= -115.942259 (dE=-0.763E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115924488902E+03 0.13830E-01 -0.98902E+00 640 0.170E+01 0.699E-01
DAV: 2 -0.115943241995E+03 -0.18753E-01 -0.21102E-01 712 0.216E+00 0.396E-01
DAV: 3 -0.115942436351E+03 0.80564E-03 -0.46408E-03 832 0.357E-01 0.237E-01
DAV: 4 -0.115942137585E+03 0.29877E-03 -0.32170E-03 744 0.376E-01 0.471E-02
DAV: 5 -0.115942172448E+03 -0.34863E-04 -0.80111E-04 856 0.154E-01 0.468E-02
DAV: 6 -0.115942152722E+03 0.19726E-04 -0.15226E-04 776 0.709E-02 0.233E-02
DAV: 7 -0.115942151120E+03 0.16020E-05 -0.36156E-05 760 0.349E-02
56 F= -.11594215E+03 E0= -.11592337E+03 d E =-.752031E-02
curvature: -7.57 expect dE=-0.139E+00 dE for cont linesearch -0.542E-05
trial: gam= 0.90981 g(F)= 0.183E-01 g(S)= 0.000E+00 ort = 0.493E-03 (trialstep = 0.352E+00)
search vector abs. value= 0.300E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115941661880E+03 0.49084E-03 -0.29718E+00 640 0.927E+00 0.375E-01
DAV: 2 -0.115947349345E+03 -0.56875E-02 -0.64335E-02 728 0.119E+00 0.225E-01
DAV: 3 -0.115947114152E+03 0.23519E-03 -0.13501E-03 848 0.203E-01 0.136E-01
DAV: 4 -0.115947080551E+03 0.33601E-04 -0.13716E-03 744 0.224E-01 0.415E-02
DAV: 5 -0.115947074156E+03 0.63950E-05 -0.24425E-04 848 0.902E-02 0.359E-02
DAV: 6 -0.115947064824E+03 0.93316E-05 -0.11182E-04 760 0.622E-02 0.131E-02
DAV: 7 -0.115947067229E+03 -0.24045E-05 -0.15832E-05 640 0.224E-02
57 F= -.11594707E+03 E0= -.11592828E+03 d E =-.491611E-02
trial-energy change: -0.004916 1 .order -0.004958 -0.006601 -0.003314
step: 0.7775(harm= 0.7062) dis= 0.02167 next Energy= -115.949000 (dE=-0.685E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115940889438E+03 0.61754E-02 -0.43611E+00 640 0.112E+01 0.455E-01
DAV: 2 -0.115949262935E+03 -0.83735E-02 -0.94966E-02 728 0.144E+00 0.274E-01
DAV: 3 -0.115948891668E+03 0.37127E-03 -0.20080E-03 848 0.248E-01 0.166E-01
DAV: 4 -0.115948832010E+03 0.59658E-04 -0.20803E-03 728 0.275E-01 0.516E-02
DAV: 5 -0.115948818479E+03 0.13531E-04 -0.36526E-04 840 0.111E-01 0.444E-02
DAV: 6 -0.115948799212E+03 0.19267E-04 -0.17528E-04 752 0.786E-02 0.160E-02
DAV: 7 -0.115948799884E+03 -0.67249E-06 -0.26214E-05 648 0.281E-02
58 F= -.11594880E+03 E0= -.11593002E+03 d E =-.664876E-02
curvature: -5.42 expect dE=-0.119E+00 dE for cont linesearch -0.254E-04
trial: gam= 1.25273 g(F)= 0.219E-01 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.268E+00)
search vector abs. value= 0.490E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115948300171E+03 0.49904E-03 -0.28724E+00 640 0.911E+00 0.359E-01
DAV: 2 -0.115953676744E+03 -0.53766E-02 -0.61109E-02 760 0.115E+00 0.217E-01
DAV: 3 -0.115953438785E+03 0.23796E-03 -0.13417E-03 856 0.201E-01 0.129E-01
DAV: 4 -0.115953390232E+03 0.48552E-04 -0.11001E-03 752 0.202E-01 0.342E-02
DAV: 5 -0.115953385058E+03 0.51747E-05 -0.21366E-04 848 0.874E-02 0.272E-02
DAV: 6 -0.115953381830E+03 0.32273E-05 -0.97951E-05 744 0.565E-02
59 F= -.11595338E+03 E0= -.11593460E+03 d E =-.458195E-02
trial-energy change: -0.004582 1 .order -0.004631 -0.005459 -0.003803
step: 0.8820(harm= 0.8820) dis= 0.03307 next Energy= -115.957795 (dE=-0.900E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115930110029E+03 0.23275E-01 -0.15110E+01 640 0.209E+01 0.830E-01
DAV: 2 -0.115958836997E+03 -0.28727E-01 -0.32714E-01 752 0.266E+00 0.497E-01
DAV: 3 -0.115957601622E+03 0.12354E-02 -0.72080E-03 856 0.463E-01 0.298E-01
DAV: 4 -0.115957303802E+03 0.29782E-03 -0.59629E-03 792 0.477E-01 0.810E-02
DAV: 5 -0.115957268959E+03 0.34844E-04 -0.11639E-03 808 0.202E-01 0.662E-02
DAV: 6 -0.115957237267E+03 0.31691E-04 -0.52389E-04 768 0.130E-01 0.260E-02
DAV: 7 -0.115957236199E+03 0.10680E-05 -0.49940E-05 656 0.439E-02
60 F= -.11595724E+03 E0= -.11593846E+03 d E =-.843631E-02
curvature: -10.60 expect dE=-0.330E+00 dE for cont linesearch -0.277E-04
trial: gam= 1.26457 g(F)= 0.311E-01 g(S)= 0.000E+00 ort =-0.113E-02 (trialstep = 0.236E+00)
search vector abs. value= 0.813E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115955957806E+03 0.12795E-02 -0.39813E+00 640 0.108E+01 0.429E-01
DAV: 2 -0.115963497879E+03 -0.75401E-02 -0.84751E-02 744 0.136E+00 0.245E-01
DAV: 3 -0.115963185965E+03 0.31191E-03 -0.17660E-03 864 0.222E-01 0.146E-01
DAV: 4 -0.115963044505E+03 0.14146E-03 -0.10279E-03 736 0.219E-01 0.227E-02
DAV: 5 -0.115963068840E+03 -0.24335E-04 -0.31209E-04 856 0.922E-02 0.250E-02
DAV: 6 -0.115963064589E+03 0.42517E-05 -0.19941E-05 560 0.277E-02
61 F= -.11596306E+03 E0= -.11594428E+03 d E =-.582839E-02
trial-energy change: -0.005828 1 .order -0.005795 -0.006988 -0.004602
step: 0.6903(harm= 0.6903) dis= 0.03491 next Energy= -115.967469 (dE=-0.102E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115940736387E+03 0.22332E-01 -0.14789E+01 640 0.207E+01 0.828E-01
DAV: 2 -0.115968999308E+03 -0.28263E-01 -0.31819E-01 744 0.263E+00 0.471E-01
DAV: 3 -0.115967876945E+03 0.11224E-02 -0.66651E-03 864 0.428E-01 0.282E-01
DAV: 4 -0.115967296171E+03 0.58077E-03 -0.38232E-03 768 0.423E-01 0.440E-02
DAV: 5 -0.115967376947E+03 -0.80777E-04 -0.11412E-03 848 0.177E-01 0.492E-02
DAV: 6 -0.115967355527E+03 0.21420E-04 -0.96943E-05 768 0.574E-02 0.288E-02
DAV: 7 -0.115967349223E+03 0.63043E-05 -0.30488E-05 688 0.340E-02
62 F= -.11596735E+03 E0= -.11594857E+03 d E =-.101130E-01
curvature: -9.46 expect dE=-0.212E+00 dE for cont linesearch -0.342E-06
trial: gam= 0.60416 g(F)= 0.224E-01 g(S)= 0.000E+00 ort =-0.171E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.319E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115966858364E+03 0.49716E-03 -0.31130E+00 640 0.952E+00 0.376E-01
DAV: 2 -0.115972923646E+03 -0.60653E-02 -0.68075E-02 744 0.123E+00 0.218E-01
DAV: 3 -0.115972645193E+03 0.27845E-03 -0.13766E-03 864 0.196E-01 0.131E-01
DAV: 4 -0.115972540229E+03 0.10496E-03 -0.93281E-04 760 0.203E-01 0.231E-02
DAV: 5 -0.115972562897E+03 -0.22668E-04 -0.26178E-04 816 0.853E-02 0.237E-02
DAV: 6 -0.115972564325E+03 -0.14279E-05 -0.28177E-05 632 0.308E-02
63 F= -.11597256E+03 E0= -.11595378E+03 d E =-.521510E-02
trial-energy change: -0.005215 1 .order -0.005237 -0.007293 -0.003182
step: 0.5794(harm= 0.5794) dis= 0.01836 next Energy= -115.973818 (dE=-0.647E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115970398828E+03 0.21641E-02 -0.18667E+00 640 0.737E+00 0.295E-01
DAV: 2 -0.115974030900E+03 -0.36321E-02 -0.41000E-02 744 0.953E-01 0.168E-01
DAV: 3 -0.115973885022E+03 0.14588E-03 -0.82605E-04 864 0.152E-01 0.101E-01
DAV: 4 -0.115973828545E+03 0.56477E-04 -0.54530E-04 776 0.156E-01 0.181E-02
DAV: 5 -0.115973841685E+03 -0.13139E-04 -0.15281E-04 816 0.656E-02 0.184E-02
DAV: 6 -0.115973842648E+03 -0.96298E-06 -0.16702E-05 560 0.241E-02
64 F= -.11597384E+03 E0= -.11595506E+03 d E =-.649342E-02
curvature: -4.14 expect dE=-0.648E-01 dE for cont linesearch -0.622E-06
trial: gam= 0.67928 g(F)= 0.157E-01 g(S)= 0.000E+00 ort = 0.219E-03 (trialstep = 0.377E+00)
search vector abs. value= 0.163E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115974624242E+03 -0.78256E-03 -0.20630E+00 640 0.777E+00 0.329E-01
DAV: 2 -0.115978891720E+03 -0.42675E-02 -0.47866E-02 760 0.103E+00 0.181E-01
DAV: 3 -0.115978725516E+03 0.16620E-03 -0.96657E-04 848 0.179E-01 0.110E-01
DAV: 4 -0.115978711869E+03 0.13646E-04 -0.10469E-03 768 0.202E-01 0.363E-02
DAV: 5 -0.115978704216E+03 0.76536E-05 -0.20114E-04 856 0.838E-02 0.303E-02
DAV: 6 -0.115978698110E+03 0.61061E-05 -0.10146E-04 760 0.580E-02 0.999E-03
DAV: 7 -0.115978699295E+03 -0.11857E-05 -0.10500E-05 624 0.183E-02
65 F= -.11597870E+03 E0= -.11595992E+03 d E =-.485665E-02
trial-energy change: -0.004857 1 .order -0.004845 -0.005965 -0.003724
step: 1.0038(harm= 1.0038) dis= 0.02293 next Energy= -115.981780 (dE=-0.794E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115970760312E+03 0.79378E-02 -0.56894E+00 640 0.129E+01 0.545E-01
DAV: 2 -0.115982515963E+03 -0.11756E-01 -0.13178E-01 752 0.171E+00 0.301E-01
DAV: 3 -0.115982031329E+03 0.48463E-03 -0.27243E-03 864 0.299E-01 0.184E-01
DAV: 4 -0.115981956656E+03 0.74672E-04 -0.29375E-03 816 0.339E-01 0.609E-02
DAV: 5 -0.115981928709E+03 0.27947E-04 -0.55634E-04 808 0.141E-01 0.492E-02
DAV: 6 -0.115981911233E+03 0.17476E-04 -0.29112E-04 760 0.975E-02 0.168E-02
DAV: 7 -0.115981912047E+03 -0.81408E-06 -0.28683E-05 664 0.300E-02
66 F= -.11598191E+03 E0= -.11596313E+03 d E =-.806940E-02
curvature: -5.17 expect dE=-0.787E-01 dE for cont linesearch -0.502E-05
trial: gam= 1.04290 g(F)= 0.152E-01 g(S)= 0.000E+00 ort = 0.398E-03 (trialstep = 0.424E+00)
search vector abs. value= 0.193E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115979617780E+03 0.22935E-02 -0.32328E+00 640 0.979E+00 0.416E-01
DAV: 2 -0.115986446331E+03 -0.68286E-02 -0.76076E-02 768 0.130E+00 0.218E-01
DAV: 3 -0.115986164406E+03 0.28192E-03 -0.15121E-03 856 0.224E-01 0.134E-01
DAV: 4 -0.115986090676E+03 0.73731E-04 -0.14016E-03 760 0.250E-01 0.358E-02
DAV: 5 -0.115986092367E+03 -0.16914E-05 -0.34200E-04 840 0.107E-01 0.317E-02
DAV: 6 -0.115986083101E+03 0.92664E-05 -0.10546E-04 744 0.583E-02 0.127E-02
DAV: 7 -0.115986082935E+03 0.16540E-06 -0.10174E-05 632 0.190E-02
67 F= -.11598608E+03 E0= -.11596730E+03 d E =-.417089E-02
trial-energy change: -0.004171 1 .order -0.004143 -0.006616 -0.001669
step: 0.5667(harm= 0.5667) dis= 0.01698 next Energy= -115.986336 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115985628143E+03 0.45496E-03 -0.36844E-01 640 0.331E+00 0.140E-01
DAV: 2 -0.115986401267E+03 -0.77312E-03 -0.86570E-03 768 0.438E-01 0.734E-02
DAV: 3 -0.115986367671E+03 0.33596E-04 -0.17359E-04 872 0.758E-02 0.450E-02
DAV: 4 -0.115986357284E+03 0.10387E-04 -0.15546E-04 752 0.852E-02 0.114E-02
DAV: 5 -0.115986359216E+03 -0.19319E-05 -0.41502E-05 848 0.368E-02
68 F= -.11598636E+03 E0= -.11596758E+03 d E =-.444717E-02
curvature: -3.51 expect dE=-0.267E-01 dE for cont linesearch -0.689E-06
trial: gam= 0.57057 g(F)= 0.760E-02 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.452E+00)
search vector abs. value= 0.703E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115986246739E+03 0.11054E-03 -0.13692E+00 640 0.634E+00 0.250E-01
DAV: 2 -0.115988936234E+03 -0.26895E-02 -0.30048E-02 736 0.814E-01 0.141E-01
DAV: 3 -0.115988824499E+03 0.11173E-03 -0.63384E-04 848 0.136E-01 0.851E-02
DAV: 4 -0.115988787072E+03 0.37428E-04 -0.43845E-04 768 0.142E-01 0.175E-02
DAV: 5 -0.115988794128E+03 -0.70568E-05 -0.12591E-04 832 0.610E-02 0.167E-02
DAV: 6 -0.115988792590E+03 0.15388E-05 -0.14724E-05 568 0.229E-02
69 F= -.11598879E+03 E0= -.11597001E+03 d E =-.243337E-02
trial-energy change: -0.002433 1 .order -0.002426 -0.003389 -0.001463
step: 0.7959(harm= 0.7959) dis= 0.01242 next Energy= -115.989341 (dE=-0.298E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115987901555E+03 0.89257E-03 -0.79130E-01 640 0.482E+00 0.190E-01
DAV: 2 -0.115989460886E+03 -0.15593E-02 -0.17448E-02 744 0.621E-01 0.108E-01
DAV: 3 -0.115989393028E+03 0.67858E-04 -0.36566E-04 848 0.103E-01 0.651E-02
DAV: 4 -0.115989370122E+03 0.22906E-04 -0.25341E-04 760 0.107E-01 0.131E-02
DAV: 5 -0.115989374758E+03 -0.46356E-05 -0.72792E-05 816 0.464E-02
70 F= -.11598937E+03 E0= -.11597059E+03 d E =-.301554E-02
curvature: -3.74 expect dE=-0.346E-01 dE for cont linesearch -0.743E-06
trial: gam= 1.14295 g(F)= 0.926E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.101E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115989634509E+03 -0.26439E-03 -0.12834E+00 640 0.612E+00 0.250E-01
DAV: 2 -0.115992140087E+03 -0.25056E-02 -0.28447E-02 744 0.787E-01 0.134E-01
DAV: 3 -0.115992062142E+03 0.77945E-04 -0.57770E-04 832 0.127E-01 0.809E-02
DAV: 4 -0.115992035016E+03 0.27126E-04 -0.38552E-04 704 0.128E-01 0.163E-02
DAV: 5 -0.115992040121E+03 -0.51056E-05 -0.98372E-05 840 0.543E-02
71 F= -.11599204E+03 E0= -.11597326E+03 d E =-.266536E-02
trial-energy change: -0.002665 1 .order -0.002646 -0.003395 -0.001896
step: 0.8187(harm= 0.8187) dis= 0.01268 next Energy= -115.993220 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115989390978E+03 0.26440E-02 -0.20558E+00 640 0.775E+00 0.317E-01
DAV: 2 -0.115993414156E+03 -0.40232E-02 -0.45777E-02 744 0.998E-01 0.169E-01
DAV: 3 -0.115993282115E+03 0.13204E-03 -0.92812E-04 848 0.161E-01 0.102E-01
DAV: 4 -0.115993220215E+03 0.61901E-04 -0.62624E-04 712 0.163E-01 0.214E-02
DAV: 5 -0.115993227996E+03 -0.77814E-05 -0.16009E-04 864 0.697E-02 0.208E-02
DAV: 6 -0.115993226258E+03 0.17381E-05 -0.29033E-05 696 0.314E-02
72 F= -.11599323E+03 E0= -.11597444E+03 d E =-.385150E-02
curvature: -4.42 expect dE=-0.504E-01 dE for cont linesearch -0.585E-06
trial: gam= 1.27229 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.261E+00)
search vector abs. value= 0.176E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115993608300E+03 -0.38030E-03 -0.11138E+00 640 0.570E+00 0.223E-01
DAV: 2 -0.115995813877E+03 -0.22056E-02 -0.24801E-02 760 0.727E-01 0.126E-01
DAV: 3 -0.115995756464E+03 0.57413E-04 -0.49666E-04 856 0.119E-01 0.764E-02
DAV: 4 -0.115995751621E+03 0.48429E-05 -0.36379E-04 704 0.120E-01 0.179E-02
DAV: 5 -0.115995754890E+03 -0.32689E-05 -0.82526E-05 832 0.506E-02
73 F= -.11599575E+03 E0= -.11597697E+03 d E =-.252863E-02
trial-energy change: -0.002529 1 .order -0.002513 -0.003018 -0.002009
step: 0.7815(harm= 0.7815) dis= 0.01755 next Energy= -115.997742 (dE=-0.452E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115989406175E+03 0.63454E-02 -0.44164E+00 640 0.114E+01 0.445E-01
DAV: 2 -0.115998167565E+03 -0.87614E-02 -0.99132E-02 760 0.145E+00 0.250E-01
DAV: 3 -0.115997918074E+03 0.24949E-03 -0.19919E-03 856 0.238E-01 0.153E-01
DAV: 4 -0.115997877351E+03 0.40722E-04 -0.15497E-03 768 0.248E-01 0.386E-02
DAV: 5 -0.115997878301E+03 -0.94943E-06 -0.33843E-04 832 0.103E-01 0.322E-02
DAV: 6 -0.115997873190E+03 0.51109E-05 -0.96768E-05 768 0.539E-02
74 F= -.11599787E+03 E0= -.11597909E+03 d E =-.464693E-02
curvature: -5.95 expect dE=-0.637E-01 dE for cont linesearch -0.780E-05
trial: gam= 0.84445 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.480E-03 (trialstep = 0.365E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115997764847E+03 0.11345E-03 -0.16199E+00 640 0.688E+00 0.283E-01
DAV: 2 -0.116000972121E+03 -0.32073E-02 -0.35963E-02 760 0.880E-01 0.156E-01
DAV: 3 -0.116000865857E+03 0.10626E-03 -0.68957E-04 824 0.145E-01 0.945E-02
DAV: 4 -0.116000839664E+03 0.26193E-04 -0.56115E-04 696 0.153E-01 0.227E-02
DAV: 5 -0.116000840178E+03 -0.51347E-06 -0.13009E-04 864 0.667E-02 0.186E-02
DAV: 6 -0.116000839017E+03 0.11608E-05 -0.31850E-05 688 0.321E-02
75 F= -.11600084E+03 E0= -.11598206E+03 d E =-.296583E-02
trial-energy change: -0.002966 1 .order -0.002995 -0.004058 -0.001931
step: 0.6969(harm= 0.6969) dis= 0.01563 next Energy= -116.001745 (dE=-0.387E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115999189768E+03 0.16504E-02 -0.13363E+00 640 0.625E+00 0.256E-01
DAV: 2 -0.116001826323E+03 -0.26366E-02 -0.29632E-02 752 0.799E-01 0.142E-01
DAV: 3 -0.116001727899E+03 0.98424E-04 -0.57249E-04 848 0.132E-01 0.862E-02
DAV: 4 -0.116001696438E+03 0.31461E-04 -0.47228E-04 752 0.140E-01 0.209E-02
DAV: 5 -0.116001697048E+03 -0.61006E-06 -0.10943E-04 848 0.614E-02 0.169E-02
DAV: 6 -0.116001696610E+03 0.43850E-06 -0.26549E-05 704 0.294E-02
76 F= -.11600170E+03 E0= -.11598292E+03 d E =-.382342E-02
curvature: -4.29 expect dE=-0.445E-01 dE for cont linesearch -0.107E-07
trial: gam= 0.99854 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.184E-04 (trialstep = 0.402E+00)
search vector abs. value= 0.147E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116001165387E+03 0.53166E-03 -0.19999E+00 640 0.765E+00 0.306E-01
DAV: 2 -0.116004957157E+03 -0.37918E-02 -0.43112E-02 776 0.967E-01 0.180E-01
DAV: 3 -0.116004801376E+03 0.15578E-03 -0.87516E-04 864 0.163E-01 0.108E-01
DAV: 4 -0.116004773264E+03 0.28112E-04 -0.59016E-04 736 0.151E-01 0.198E-02
DAV: 5 -0.116004779461E+03 -0.61964E-05 -0.13679E-04 848 0.650E-02 0.156E-02
DAV: 6 -0.116004780077E+03 -0.61619E-06 -0.12536E-05 560 0.202E-02
77 F= -.11600478E+03 E0= -.11598600E+03 d E =-.308347E-02
trial-energy change: -0.003083 1 .order -0.003067 -0.004178 -0.001957
step: 0.7565(harm= 0.7565) dis= 0.01580 next Energy= -116.005626 (dE=-0.393E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116002849524E+03 0.19299E-02 -0.15523E+00 640 0.674E+00 0.270E-01
DAV: 2 -0.116005782348E+03 -0.29328E-02 -0.33473E-02 776 0.852E-01 0.158E-01
DAV: 3 -0.116005665860E+03 0.11649E-03 -0.67550E-04 872 0.143E-01 0.948E-02
DAV: 4 -0.116005640675E+03 0.25185E-04 -0.46035E-04 736 0.134E-01 0.176E-02
DAV: 5 -0.116005645577E+03 -0.49019E-05 -0.10662E-04 864 0.573E-02 0.140E-02
DAV: 6 -0.116005646714E+03 -0.11370E-05 -0.10109E-05 576 0.183E-02
78 F= -.11600565E+03 E0= -.11598686E+03 d E =-.395010E-02
curvature: -5.35 expect dE=-0.416E-01 dE for cont linesearch -0.410E-08
trial: gam= 0.76618 g(F)= 0.778E-02 g(S)= 0.000E+00 ort = 0.106E-04 (trialstep = 0.473E+00)
search vector abs. value= 0.941E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116005180965E+03 0.46461E-03 -0.16019E+00 640 0.686E+00 0.292E-01
DAV: 2 -0.116008203943E+03 -0.30230E-02 -0.34562E-02 744 0.869E-01 0.166E-01
DAV: 3 -0.116008075232E+03 0.12871E-03 -0.74952E-04 840 0.148E-01 0.969E-02
DAV: 4 -0.116008043480E+03 0.31753E-04 -0.44851E-04 752 0.131E-01 0.173E-02
DAV: 5 -0.116008048438E+03 -0.49583E-05 -0.10511E-04 808 0.562E-02 0.134E-02
DAV: 6 -0.116008048979E+03 -0.54062E-06 -0.70692E-06 576 0.142E-02
79 F= -.11600805E+03 E0= -.11598927E+03 d E =-.240226E-02
trial-energy change: -0.002402 1 .order -0.002390 -0.003684 -0.001096
step: 0.6734(harm= 0.6734) dis= 0.01217 next Energy= -116.008269 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116007782133E+03 0.26631E-03 -0.28789E-01 640 0.291E+00 0.124E-01
DAV: 2 -0.116008327743E+03 -0.54561E-03 -0.62326E-03 768 0.369E-01 0.705E-02
DAV: 3 -0.116008304997E+03 0.22746E-04 -0.13357E-04 848 0.628E-02 0.411E-02
DAV: 4 -0.116008301096E+03 0.39006E-05 -0.80445E-05 776 0.564E-02
80 F= -.11600830E+03 E0= -.11598952E+03 d E =-.265438E-02
curvature: -4.07 expect dE=-0.270E-01 dE for cont linesearch -0.486E-05
trial: gam= 0.84208 g(F)= 0.664E-02 g(S)= 0.000E+00 ort =-0.335E-03 (trialstep = 0.513E+00)
search vector abs. value= 0.728E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116007889578E+03 0.41542E-03 -0.13776E+00 640 0.635E+00 0.268E-01
DAV: 2 -0.116010537417E+03 -0.26478E-02 -0.30658E-02 792 0.818E-01 0.158E-01
DAV: 3 -0.116010413479E+03 0.12394E-03 -0.76317E-04 848 0.153E-01 0.905E-02
DAV: 4 -0.116010394207E+03 0.19272E-04 -0.29610E-04 736 0.103E-01 0.185E-02
DAV: 5 -0.116010400869E+03 -0.66619E-05 -0.68980E-05 816 0.433E-02
81 F= -.11601040E+03 E0= -.11599162E+03 d E =-.209977E-02
trial-energy change: -0.002100 1 .order -0.002015 -0.003264 -0.000767
step: 0.6389(harm= 0.6707) dis= 0.01174 next Energy= -116.010496 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116010353157E+03 0.41050E-04 -0.82742E-02 656 0.156E+00 0.671E-02
DAV: 2 -0.116010516162E+03 -0.16301E-03 -0.18691E-03 816 0.202E-01 0.377E-02
DAV: 3 -0.116010510752E+03 0.54095E-05 -0.40423E-05 784 0.362E-02
82 F= -.11601051E+03 E0= -.11599173E+03 d E =-.220966E-02
curvature: -3.68 expect dE=-0.178E-01 dE for cont linesearch -0.137E-05
trial: gam= 0.71760 g(F)= 0.484E-02 g(S)= 0.000E+00 ort = 0.164E-03 (trialstep = 0.538E+00)
search vector abs. value= 0.426E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116011102994E+03 -0.58683E-03 -0.87014E-01 640 0.503E+00 0.221E-01
DAV: 2 -0.116012583927E+03 -0.14809E-02 -0.17914E-02 768 0.634E-01 0.129E-01
DAV: 3 -0.116012496416E+03 0.87511E-04 -0.46160E-04 872 0.122E-01 0.725E-02
DAV: 4 -0.116012486844E+03 0.95714E-05 -0.23753E-04 712 0.878E-02 0.147E-02
DAV: 5 -0.116012489204E+03 -0.23595E-05 -0.51256E-05 832 0.414E-02
83 F= -.11601249E+03 E0= -.11599371E+03 d E =-.197845E-02
trial-energy change: -0.001978 1 .order -0.001966 -0.002669 -0.001263
step: 1.0218(harm= 1.0218) dis= 0.01101 next Energy= -116.013044 (dE=-0.253E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116011867497E+03 0.61935E-03 -0.70468E-01 640 0.453E+00 0.199E-01
DAV: 2 -0.116013100671E+03 -0.12332E-02 -0.14794E-02 768 0.576E-01 0.115E-01
DAV: 3 -0.116013031943E+03 0.68728E-04 -0.37084E-04 880 0.109E-01 0.651E-02
DAV: 4 -0.116013022963E+03 0.89809E-05 -0.19354E-04 712 0.793E-02 0.132E-02
DAV: 5 -0.116013025303E+03 -0.23400E-05 -0.41713E-05 816 0.373E-02
84 F= -.11601303E+03 E0= -.11599424E+03 d E =-.251455E-02
curvature: -4.38 expect dE=-0.354E-01 dE for cont linesearch -0.690E-06
trial: gam= 1.75142 g(F)= 0.807E-02 g(S)= 0.000E+00 ort =-0.818E-04 (trialstep = 0.195E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116013729049E+03 -0.70609E-03 -0.38384E-01 640 0.335E+00 0.145E-01
DAV: 2 -0.116014394284E+03 -0.66524E-03 -0.78907E-03 744 0.418E-01 0.822E-02
DAV: 3 -0.116014368718E+03 0.25566E-04 -0.17352E-04 848 0.746E-02 0.475E-02
DAV: 4 -0.116014370683E+03 -0.19644E-05 -0.11124E-04 728 0.618E-02 0.933E-03
DAV: 5 -0.116014371693E+03 -0.10098E-05 -0.21244E-05 680 0.288E-02
85 F= -.11601437E+03 E0= -.11599559E+03 d E =-.134639E-02
trial-energy change: -0.001346 1 .order -0.001329 -0.001548 -0.001111
step: 0.6918(harm= 0.6918) dis= 0.01376 next Energy= -116.015766 (dE=-0.274E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116011837984E+03 0.25327E-02 -0.24795E+00 640 0.851E+00 0.366E-01
DAV: 2 -0.116016126999E+03 -0.42890E-02 -0.51327E-02 744 0.106E+00 0.210E-01
DAV: 3 -0.116015935613E+03 0.19139E-03 -0.11381E-03 872 0.193E-01 0.123E-01
DAV: 4 -0.116015912653E+03 0.22960E-04 -0.79699E-04 744 0.166E-01 0.255E-02
DAV: 5 -0.116015910918E+03 0.17352E-05 -0.15897E-04 808 0.768E-02 0.165E-02
DAV: 6 -0.116015913045E+03 -0.21271E-05 -0.32279E-05 744 0.289E-02
86 F= -.11601591E+03 E0= -.11599713E+03 d E =-.288774E-02
curvature: -6.04 expect dE=-0.425E-01 dE for cont linesearch -0.794E-05
trial: gam= 0.72709 g(F)= 0.703E-02 g(S)= 0.000E+00 ort = 0.426E-03 (trialstep = 0.295E+00)
search vector abs. value= 0.808E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116016725548E+03 -0.81463E-03 -0.52697E-01 640 0.393E+00 0.168E-01
DAV: 2 -0.116017673121E+03 -0.94757E-03 -0.11231E-02 768 0.497E-01 0.984E-02
DAV: 3 -0.116017628368E+03 0.44753E-04 -0.27100E-04 800 0.906E-02 0.567E-02
DAV: 4 -0.116017624123E+03 0.42456E-05 -0.16059E-04 736 0.756E-02 0.117E-02
DAV: 5 -0.116017625240E+03 -0.11175E-05 -0.34000E-05 784 0.347E-02
87 F= -.11601763E+03 E0= -.11599885E+03 d E =-.171219E-02
trial-energy change: -0.001712 1 .order -0.001697 -0.002163 -0.001232
step: 0.6844(harm= 0.6844) dis= 0.00985 next Energy= -116.018425 (dE=-0.251E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116016929091E+03 0.69503E-03 -0.92185E-01 640 0.519E+00 0.220E-01
DAV: 2 -0.116018588750E+03 -0.16597E-02 -0.19699E-02 776 0.658E-01 0.130E-01
DAV: 3 -0.116018501767E+03 0.86983E-04 -0.45116E-04 856 0.118E-01 0.757E-02
DAV: 4 -0.116018487094E+03 0.14672E-04 -0.30706E-04 768 0.103E-01 0.161E-02
DAV: 5 -0.116018487641E+03 -0.54633E-06 -0.63334E-05 856 0.474E-02
88 F= -.11601849E+03 E0= -.11599971E+03 d E =-.257460E-02
curvature: -3.77 expect dE=-0.170E-01 dE for cont linesearch -0.116E-05
trial: gam= 0.70028 g(F)= 0.451E-02 g(S)= 0.000E+00 ort = 0.158E-03 (trialstep = 0.373E+00)
search vector abs. value= 0.443E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116018909825E+03 -0.42273E-03 -0.50279E-01 640 0.383E+00 0.163E-01
DAV: 2 -0.116019813337E+03 -0.90351E-03 -0.10726E-02 760 0.487E-01 0.940E-02
DAV: 3 -0.116019772447E+03 0.40890E-04 -0.24244E-04 832 0.838E-02 0.544E-02
DAV: 4 -0.116019760532E+03 0.11915E-04 -0.13544E-04 712 0.703E-02 0.892E-03
DAV: 5 -0.116019762449E+03 -0.19173E-05 -0.28427E-05 696 0.306E-02
89 F= -.11601976E+03 E0= -.11600098E+03 d E =-.127481E-02
trial-energy change: -0.001275 1 .order -0.001262 -0.001721 -0.000804
step: 0.6994(harm= 0.6994) dis= 0.00702 next Energy= -116.020102 (dE=-0.161E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116019488998E+03 0.27153E-03 -0.38698E-01 640 0.336E+00 0.143E-01
DAV: 2 -0.116020182012E+03 -0.69301E-03 -0.82429E-03 768 0.427E-01 0.824E-02
DAV: 3 -0.116020148516E+03 0.33496E-04 -0.18697E-04 848 0.736E-02 0.477E-02
DAV: 4 -0.116020137563E+03 0.10953E-04 -0.10357E-04 736 0.614E-02 0.786E-03
DAV: 5 -0.116020139448E+03 -0.18852E-05 -0.21949E-05 728 0.270E-02
90 F= -.11602014E+03 E0= -.11600136E+03 d E =-.165181E-02
curvature: -3.36 expect dE=-0.170E-01 dE for cont linesearch -0.264E-06
trial: gam= 1.09631 g(F)= 0.505E-02 g(S)= 0.000E+00 ort = 0.591E-04 (trialstep = 0.332E+00)
search vector abs. value= 0.585E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116020663140E+03 -0.52558E-03 -0.53100E-01 640 0.394E+00 0.164E-01
DAV: 2 -0.116021615395E+03 -0.95225E-03 -0.11184E-02 760 0.496E-01 0.965E-02
DAV: 3 -0.116021572936E+03 0.42459E-04 -0.24175E-04 864 0.859E-02 0.564E-02
DAV: 4 -0.116021566438E+03 0.64975E-05 -0.16455E-04 752 0.749E-02 0.107E-02
DAV: 5 -0.116021567814E+03 -0.13755E-05 -0.33008E-05 776 0.337E-02
91 F= -.11602157E+03 E0= -.11600279E+03 d E =-.142837E-02
trial-energy change: -0.001428 1 .order -0.001399 -0.001699 -0.001100
step: 0.9421(harm= 0.9421) dis= 0.01133 next Energy= -116.022549 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116019539603E+03 0.20268E-02 -0.17907E+00 640 0.723E+00 0.302E-01
DAV: 2 -0.116022746911E+03 -0.32073E-02 -0.37717E-02 760 0.911E-01 0.178E-01
DAV: 3 -0.116022592773E+03 0.15414E-03 -0.82739E-04 864 0.159E-01 0.104E-01
DAV: 4 -0.116022564872E+03 0.27901E-04 -0.56588E-04 760 0.138E-01 0.202E-02
DAV: 5 -0.116022566859E+03 -0.19865E-05 -0.11372E-04 856 0.622E-02 0.142E-02
DAV: 6 -0.116022567202E+03 -0.34318E-06 -0.17869E-05 640 0.235E-02
92 F= -.11602257E+03 E0= -.11600379E+03 d E =-.242775E-02
curvature: -5.38 expect dE=-0.269E-01 dE for cont linesearch -0.106E-05
trial: gam= 1.05462 g(F)= 0.500E-02 g(S)= 0.000E+00 ort =-0.107E-03 (trialstep = 0.380E+00)
search vector abs. value= 0.698E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116022718138E+03 -0.15128E-03 -0.77252E-01 640 0.475E+00 0.212E-01
DAV: 2 -0.116024061108E+03 -0.13430E-02 -0.16033E-02 752 0.595E-01 0.121E-01
DAV: 3 -0.116023983097E+03 0.78010E-04 -0.34952E-04 848 0.108E-01 0.704E-02
DAV: 4 -0.116023970136E+03 0.12962E-04 -0.27553E-04 760 0.978E-02 0.144E-02
DAV: 5 -0.116023969328E+03 0.80784E-06 -0.56079E-05 848 0.465E-02
93 F= -.11602397E+03 E0= -.11600519E+03 d E =-.140213E-02
trial-energy change: -0.001402 1 .order -0.001394 -0.001859 -0.000929
step: 0.7605(harm= 0.7605) dis= 0.01175 next Energy= -116.024426 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116023159907E+03 0.81023E-03 -0.77119E-01 640 0.474E+00 0.212E-01
DAV: 2 -0.116024512839E+03 -0.13529E-02 -0.16095E-02 760 0.596E-01 0.121E-01
DAV: 3 -0.116024431597E+03 0.81242E-04 -0.35247E-04 856 0.110E-01 0.705E-02
DAV: 4 -0.116024417323E+03 0.14274E-04 -0.28429E-04 792 0.993E-02 0.150E-02
DAV: 5 -0.116024416296E+03 0.10268E-05 -0.58610E-05 856 0.485E-02
94 F= -.11602442E+03 E0= -.11600564E+03 d E =-.184909E-02
curvature: -5.43 expect dE=-0.334E-01 dE for cont linesearch -0.844E-07
trial: gam= 1.17302 g(F)= 0.615E-02 g(S)= 0.000E+00 ort =-0.329E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116024929861E+03 -0.51254E-03 -0.67223E-01 640 0.441E+00 0.199E-01
DAV: 2 -0.116026025293E+03 -0.10954E-02 -0.13363E-02 768 0.545E-01 0.118E-01
DAV: 3 -0.116025951777E+03 0.73516E-04 -0.35248E-04 872 0.110E-01 0.667E-02
DAV: 4 -0.116025945711E+03 0.60664E-05 -0.21379E-04 744 0.839E-02 0.133E-02
DAV: 5 -0.116025946142E+03 -0.43154E-06 -0.43731E-05 848 0.421E-02
95 F= -.11602595E+03 E0= -.11600717E+03 d E =-.152985E-02
trial-energy change: -0.001530 1 .order -0.001533 -0.001905 -0.001160
step: 0.7977(harm= 0.7977) dis= 0.01318 next Energy= -116.026852 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116024424211E+03 0.15215E-02 -0.16287E+00 640 0.687E+00 0.310E-01
DAV: 2 -0.116027062151E+03 -0.26379E-02 -0.32269E-02 768 0.847E-01 0.184E-01
DAV: 3 -0.116026875955E+03 0.18620E-03 -0.85817E-04 872 0.170E-01 0.104E-01
DAV: 4 -0.116026856570E+03 0.19385E-04 -0.50791E-04 768 0.130E-01 0.204E-02
DAV: 5 -0.116026856860E+03 -0.29018E-06 -0.10297E-04 864 0.638E-02 0.129E-02
DAV: 6 -0.116026858953E+03 -0.20929E-05 -0.14919E-05 640 0.207E-02
96 F= -.11602686E+03 E0= -.11600808E+03 d E =-.244266E-02
curvature: -6.67 expect dE=-0.439E-01 dE for cont linesearch -0.195E-06
trial: gam= 1.07508 g(F)= 0.658E-02 g(S)= 0.000E+00 ort = 0.546E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.125E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116027585874E+03 -0.72901E-03 -0.84682E-01 640 0.495E+00 0.225E-01
DAV: 2 -0.116028832493E+03 -0.12466E-02 -0.15635E-02 736 0.593E-01 0.135E-01
DAV: 3 -0.116028750982E+03 0.81511E-04 -0.45603E-04 856 0.117E-01 0.697E-02
DAV: 4 -0.116028751549E+03 -0.56735E-06 -0.18768E-04 712 0.773E-02 0.113E-02
DAV: 5 -0.116028755070E+03 -0.35210E-05 -0.32011E-05 728 0.306E-02
97 F= -.11602876E+03 E0= -.11600997E+03 d E =-.189612E-02
trial-energy change: -0.001896 1 .order -0.001873 -0.002223 -0.001523
step: 1.0632(harm= 1.0632) dis= 0.01747 next Energy= -116.030387 (dE=-0.353E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116025023760E+03 0.37278E-02 -0.39978E+00 640 0.108E+01 0.486E-01
DAV: 2 -0.116030931729E+03 -0.59080E-02 -0.74118E-02 736 0.129E+00 0.292E-01
DAV: 3 -0.116030512873E+03 0.41886E-03 -0.21695E-03 872 0.254E-01 0.152E-01
DAV: 4 -0.116030478672E+03 0.34201E-04 -0.90492E-04 744 0.169E-01 0.244E-02
DAV: 5 -0.116030489447E+03 -0.10774E-04 -0.15712E-04 840 0.669E-02 0.190E-02
DAV: 6 -0.116030491161E+03 -0.17142E-05 -0.13894E-05 584 0.237E-02
98 F= -.11603049E+03 E0= -.11601171E+03 d E =-.363221E-02
curvature: -9.99 expect dE=-0.909E-01 dE for cont linesearch -0.773E-06
trial: gam= 1.43740 g(F)= 0.910E-02 g(S)= 0.000E+00 ort = 0.982E-04 (trialstep = 0.224E+00)
search vector abs. value= 0.267E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116031058367E+03 -0.56892E-03 -0.82057E-01 640 0.489E+00 0.223E-01
DAV: 2 -0.116032322841E+03 -0.12645E-02 -0.15496E-02 752 0.591E-01 0.133E-01
DAV: 3 -0.116032240586E+03 0.82254E-04 -0.38510E-04 824 0.114E-01 0.718E-02
DAV: 4 -0.116032243195E+03 -0.26087E-05 -0.23984E-04 744 0.873E-02 0.131E-02
DAV: 5 -0.116032244788E+03 -0.15934E-05 -0.40611E-05 744 0.386E-02
99 F= -.11603224E+03 E0= -.11601346E+03 d E =-.175363E-02
trial-energy change: -0.001754 1 .order -0.001729 -0.002074 -0.001385
step: 0.6751(harm= 0.6751) dis= 0.02005 next Energy= -116.033611 (dE=-0.312E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116028984181E+03 0.32590E-02 -0.33065E+00 640 0.981E+00 0.448E-01
DAV: 2 -0.116034066286E+03 -0.50821E-02 -0.62712E-02 736 0.119E+00 0.266E-01
DAV: 3 -0.116033709247E+03 0.35704E-03 -0.15584E-03 848 0.230E-01 0.145E-01
DAV: 4 -0.116033686862E+03 0.22385E-04 -0.99678E-04 744 0.178E-01 0.269E-02
DAV: 5 -0.116033685670E+03 0.11920E-05 -0.17496E-04 840 0.804E-02 0.180E-02
DAV: 6 -0.116033687948E+03 -0.22780E-05 -0.36611E-05 768 0.319E-02
100 F= -.11603369E+03 E0= -.11601490E+03 d E =-.319679E-02
curvature: -9.76 expect dE=-0.787E-01 dE for cont linesearch -0.767E-07
trial: gam= 0.89035 g(F)= 0.807E-02 g(S)= 0.000E+00 ort = 0.458E-04 (trialstep = 0.315E+00)
search vector abs. value= 0.220E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116033861263E+03 -0.17559E-03 -0.13913E+00 640 0.636E+00 0.295E-01
DAV: 2 -0.116036020505E+03 -0.21592E-02 -0.26561E-02 736 0.775E-01 0.172E-01
DAV: 3 -0.116035863604E+03 0.15690E-03 -0.58899E-04 856 0.146E-01 0.962E-02
DAV: 4 -0.116035850787E+03 0.12817E-04 -0.51324E-04 736 0.131E-01 0.201E-02
DAV: 5 -0.116035848115E+03 0.26714E-05 -0.96192E-05 872 0.603E-02
101 F= -.11603585E+03 E0= -.11601706E+03 d E =-.216017E-02
trial-energy change: -0.002160 1 .order -0.002143 -0.002551 -0.001734
step: 0.9824(harm= 0.9824) dis= 0.02831 next Energy= -116.037671 (dE=-0.398E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116028906952E+03 0.69438E-02 -0.62662E+00 640 0.135E+01 0.624E-01
DAV: 2 -0.116038718645E+03 -0.98117E-02 -0.12056E-01 720 0.165E+00 0.365E-01
DAV: 3 -0.116037965047E+03 0.75360E-03 -0.26858E-03 856 0.314E-01 0.207E-01
DAV: 4 -0.116037885699E+03 0.79348E-04 -0.24256E-03 744 0.285E-01 0.446E-02
DAV: 5 -0.116037866202E+03 0.19497E-04 -0.45294E-04 864 0.133E-01 0.298E-02
DAV: 6 -0.116037866299E+03 -0.97446E-07 -0.11898E-04 752 0.584E-02 0.154E-02
DAV: 7 -0.116037865510E+03 0.78931E-06 -0.93270E-06 608 0.206E-02
102 F= -.11603787E+03 E0= -.11601908E+03 d E =-.417756E-02
curvature: -13.32 expect dE=-0.159E+00 dE for cont linesearch -0.131E-04
trial: gam= 1.36621 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.465E-03 (trialstep = 0.233E+00)
search vector abs. value= 0.424E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116038384985E+03 -0.51869E-03 -0.14338E+00 640 0.644E+00 0.290E-01
DAV: 2 -0.116040571513E+03 -0.21865E-02 -0.27239E-02 712 0.779E-01 0.172E-01
DAV: 3 -0.116040433387E+03 0.13813E-03 -0.69779E-04 848 0.145E-01 0.930E-02
DAV: 4 -0.116040421226E+03 0.12161E-04 -0.37997E-04 728 0.114E-01 0.154E-02
DAV: 5 -0.116040425958E+03 -0.47317E-05 -0.69531E-05 832 0.470E-02
103 F= -.11604043E+03 E0= -.11602164E+03 d E =-.256045E-02
trial-energy change: -0.002560 1 .order -0.002509 -0.002921 -0.002098
step: 0.5480(harm= 0.8257) dis= 0.02126 next Energy= -116.041976 (dE=-0.411E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116038754218E+03 0.16670E-02 -0.26337E+00 640 0.872E+00 0.392E-01
DAV: 2 -0.116042829082E+03 -0.40749E-02 -0.50007E-02 712 0.105E+00 0.232E-01
DAV: 3 -0.116042579309E+03 0.24977E-03 -0.12435E-03 864 0.195E-01 0.126E-01
DAV: 4 -0.116042554799E+03 0.24510E-04 -0.69686E-04 752 0.153E-01 0.209E-02
DAV: 5 -0.116042559533E+03 -0.47337E-05 -0.12554E-04 856 0.638E-02 0.163E-02
DAV: 6 -0.116042560835E+03 -0.13021E-05 -0.26171E-05 672 0.302E-02
104 F= -.11604256E+03 E0= -.11602377E+03 d E =-.469532E-02
curvature: -10.87 expect dE=-0.559E-01 dE for cont linesearch -0.496E-03
ZBRENT: increasing intervall
opt : 1.1789 next Energy= -116.042420 (dE=-0.455E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116026666750E+03 0.15893E-01 -0.10521E+01 640 0.174E+01 0.784E-01
DAV: 2 -0.116042950236E+03 -0.16283E-01 -0.19996E-01 712 0.211E+00 0.466E-01
DAV: 3 -0.116041878194E+03 0.10720E-02 -0.51680E-03 864 0.393E-01 0.253E-01
DAV: 4 -0.116041735078E+03 0.14312E-03 -0.26859E-03 752 0.303E-01 0.409E-02
DAV: 5 -0.116041759020E+03 -0.23941E-04 -0.48891E-04 856 0.124E-01 0.322E-02
DAV: 6 -0.116041761543E+03 -0.25234E-05 -0.97529E-05 744 0.582E-02
105 F= -.11604176E+03 E0= -.11602297E+03 d E =-.389603E-02
curvature: 3.09 expect dE= 0.838E-01 dE for cont linesearch 0.286E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8085 next Energy= -116.043134 (dE=-0.527E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116037978109E+03 0.37809E-02 -0.36256E+00 640 0.102E+01 0.456E-01
DAV: 2 -0.116043493694E+03 -0.55156E-02 -0.68858E-02 696 0.124E+00 0.273E-01
DAV: 3 -0.116043125683E+03 0.36801E-03 -0.17375E-03 840 0.232E-01 0.150E-01
DAV: 4 -0.116043077320E+03 0.48363E-04 -0.10710E-03 728 0.189E-01 0.270E-02
DAV: 5 -0.116043081446E+03 -0.41254E-05 -0.19132E-04 832 0.785E-02 0.203E-02
DAV: 6 -0.116043081186E+03 0.25948E-06 -0.46218E-05 736 0.388E-02
106 F= -.11604308E+03 E0= -.11602429E+03 d E =-.521568E-02
curvature: -6.21 expect dE=-0.641E-01 dE for cont linesearch -0.333E-05
trial: gam= 1.04982 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.476E-03 (trialstep = 0.309E+00)
search vector abs. value= 0.476E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116041035977E+03 0.20455E-02 -0.28805E+00 640 0.914E+00 0.399E-01
DAV: 2 -0.116045610003E+03 -0.45740E-02 -0.55983E-02 696 0.111E+00 0.240E-01
DAV: 3 -0.116045328518E+03 0.28149E-03 -0.13551E-03 840 0.203E-01 0.132E-01
DAV: 4 -0.116045288824E+03 0.39694E-04 -0.84132E-04 768 0.168E-01 0.254E-02
DAV: 5 -0.116045288916E+03 -0.91693E-07 -0.14410E-04 856 0.707E-02 0.184E-02
DAV: 6 -0.116045288360E+03 0.55567E-06 -0.44292E-05 792 0.384E-02
107 F= -.11604529E+03 E0= -.11602650E+03 d E =-.220717E-02
trial-energy change: -0.002207 1 .order -0.002204 -0.003042 -0.001365
step: 0.5611(harm= 0.5611) dis= 0.02566 next Energy= -116.045840 (dE=-0.276E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116042901546E+03 0.23874E-02 -0.19077E+00 640 0.744E+00 0.328E-01
DAV: 2 -0.116045954225E+03 -0.30527E-02 -0.37184E-02 688 0.908E-01 0.196E-01
DAV: 3 -0.116045786000E+03 0.16823E-03 -0.89828E-04 832 0.164E-01 0.106E-01
DAV: 4 -0.116045765138E+03 0.20862E-04 -0.50934E-04 784 0.130E-01 0.194E-02
DAV: 5 -0.116045766821E+03 -0.16835E-05 -0.88765E-05 864 0.552E-02
108 F= -.11604577E+03 E0= -.11602698E+03 d E =-.268564E-02
curvature: -13.58 expect dE=-0.752E-01 dE for cont linesearch -0.121E-04
trial: gam= 0.39365 g(F)= 0.554E-02 g(S)= 0.000E+00 ort =-0.650E-03 (trialstep = 0.360E+00)
search vector abs. value= 0.788E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116045669699E+03 0.95439E-04 -0.77153E-01 640 0.476E+00 0.221E-01
DAV: 2 -0.116047074507E+03 -0.14048E-02 -0.16669E-02 768 0.616E-01 0.123E-01
DAV: 3 -0.116046972131E+03 0.10238E-03 -0.34024E-04 864 0.114E-01 0.726E-02
DAV: 4 -0.116046947764E+03 0.24367E-04 -0.36198E-04 736 0.116E-01 0.190E-02
DAV: 5 -0.116046944070E+03 0.36939E-05 -0.76891E-05 872 0.555E-02
109 F= -.11604694E+03 E0= -.11602816E+03 d E =-.117725E-02
trial-energy change: -0.001177 1 .order -0.001171 -0.001900 -0.000442
step: 0.4690(harm= 0.4690) dis= 0.00880 next Energy= -116.047005 (dE=-0.124E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116046882955E+03 0.64809E-04 -0.71121E-02 640 0.145E+00 0.684E-02
DAV: 2 -0.116047016608E+03 -0.13365E-03 -0.15839E-03 776 0.190E-01 0.375E-02
DAV: 3 -0.116047006366E+03 0.10242E-04 -0.30914E-05 744 0.364E-02 0.223E-02
DAV: 4 -0.116047004447E+03 0.19191E-05 -0.40017E-05 688 0.393E-02
110 F= -.11604700E+03 E0= -.11602822E+03 d E =-.123763E-02
curvature: -3.50 expect dE=-0.871E-02 dE for cont linesearch -0.491E-05
trial: gam= 0.43576 g(F)= 0.249E-02 g(S)= 0.000E+00 ort =-0.333E-03 (trialstep = 0.382E+00)
search vector abs. value= 0.172E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116047342573E+03 -0.33621E-03 -0.20796E-01 640 0.246E+00 0.117E-01
DAV: 2 -0.116047695730E+03 -0.35316E-03 -0.42779E-03 792 0.313E-01 0.641E-02
DAV: 3 -0.116047666303E+03 0.29427E-04 -0.99262E-05 872 0.619E-02 0.367E-02
DAV: 4 -0.116047664738E+03 0.15651E-05 -0.90010E-05 728 0.562E-02
111 F= -.11604766E+03 E0= -.11602888E+03 d E =-.660291E-03
trial-energy change: -0.000660 1 .order -0.000588 -0.000894 -0.000283
step: 0.4756(harm= 0.5583) dis= 0.00356 next Energy= -116.047701 (dE=-0.696E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116047720724E+03 -0.54421E-04 -0.12916E-02 656 0.613E-01 0.325E-02
DAV: 2 -0.116047744351E+03 -0.23627E-04 -0.28397E-04 784 0.809E-02 0.170E-02
DAV: 3 -0.116047743323E+03 0.10277E-05 -0.63406E-06 608 0.173E-02
112 F= -.11604774E+03 E0= -.11602895E+03 d E =-.738876E-03
curvature: -1.60 expect dE=-0.147E-02 dE for cont linesearch -0.414E-04
ZBRENT: increasing intervall
opt : 0.6637 next Energy= -116.047855 (dE=-0.850E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116047723082E+03 0.21268E-04 -0.49828E-02 640 0.121E+00 0.575E-02
DAV: 2 -0.116047803083E+03 -0.80000E-04 -0.98177E-04 800 0.150E-01 0.310E-02
DAV: 3 -0.116047797114E+03 0.59689E-05 -0.21438E-05 720 0.283E-02
113 F= -.11604780E+03 E0= -.11602901E+03 d E =-.792667E-03
curvature: -4.30 expect dE=-0.618E-02 dE for cont linesearch -0.542E-06
trial: gam= 0.59897 g(F)= 0.144E-02 g(S)= 0.000E+00 ort =-0.465E-04 (trialstep = 0.438E+00)
search vector abs. value= 0.754E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116048040796E+03 -0.23771E-03 -0.99688E-02 640 0.172E+00 0.816E-02
DAV: 2 -0.116048218816E+03 -0.17802E-03 -0.22619E-03 808 0.228E-01 0.463E-02
DAV: 3 -0.116048204798E+03 0.14019E-04 -0.67510E-05 856 0.481E-02 0.258E-02
DAV: 4 -0.116048203316E+03 0.14813E-05 -0.35919E-05 672 0.377E-02
114 F= -.11604820E+03 E0= -.11602941E+03 d E =-.406202E-03
trial-energy change: -0.000406 1 .order -0.000384 -0.000617 -0.000151
step: 0.5800(harm= 0.5800) dis= 0.00268 next Energy= -116.048206 (dE=-0.409E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116048223998E+03 -0.19200E-04 -0.10719E-02 656 0.562E-01 0.284E-02
DAV: 2 -0.116048243941E+03 -0.19943E-04 -0.25973E-04 824 0.777E-02 0.156E-02
DAV: 3 -0.116048242130E+03 0.18103E-05 -0.63153E-06 600 0.169E-02
115 F= -.11604824E+03 E0= -.11602945E+03 d E =-.445016E-03
curvature: -1.55 expect dE=-0.125E-02 dE for cont linesearch -0.372E-05
trial: gam= 0.43935 g(F)= 0.807E-03 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.466E+00)
search vector abs. value= 0.238E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116048445477E+03 -0.20154E-03 -0.36938E-02 640 0.105E+00 0.531E-02
DAV: 2 -0.116048527820E+03 -0.82343E-04 -0.96905E-04 840 0.148E-01 0.294E-02
DAV: 3 -0.116048520061E+03 0.77589E-05 -0.19252E-05 616 0.297E-02
116 F= -.11604852E+03 E0= -.11602973E+03 d E =-.277931E-03
trial-energy change: -0.000278 1 .order -0.000283 -0.000404 -0.000162
step: 0.7777(harm= 0.7777) dis= 0.00203 next Energy= -116.048579 (dE=-0.337E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116048530772E+03 -0.29520E-05 -0.15907E-02 720 0.691E-01 0.361E-02
DAV: 2 -0.116048561641E+03 -0.30869E-04 -0.37741E-04 872 0.927E-02 0.193E-02
DAV: 3 -0.116048558715E+03 0.29257E-05 -0.73073E-06 576 0.178E-02
117 F= -.11604856E+03 E0= -.11602977E+03 d E =-.316585E-03
curvature: -1.07 expect dE=-0.960E-03 dE for cont linesearch -0.841E-06
trial: gam= 1.26742 g(F)= 0.899E-03 g(S)= 0.000E+00 ort =-0.433E-04 (trialstep = 0.273E+00)
search vector abs. value= 0.461E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116048733595E+03 -0.17195E-03 -0.20251E-02 640 0.772E-01 0.370E-02
DAV: 2 -0.116048761920E+03 -0.28326E-04 -0.38262E-04 880 0.945E-02 0.217E-02
DAV: 3 -0.116048758644E+03 0.32763E-05 -0.10038E-05 616 0.210E-02
118 F= -.11604876E+03 E0= -.11602997E+03 d E =-.199929E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000200 1 .order -0.000205 -0.000230 -0.000179
step: 1.0913(harm= 1.2243) dis= 0.00404 next Energy= -116.049075 (dE=-0.517E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116048794403E+03 -0.32482E-04 -0.18389E-01 640 0.232E+00 0.110E-01
DAV: 2 -0.116049063669E+03 -0.26927E-03 -0.36051E-03 840 0.290E-01 0.654E-02
DAV: 3 -0.116049031465E+03 0.32204E-04 -0.97119E-05 912 0.625E-02 0.364E-02
DAV: 4 -0.116049030779E+03 0.68620E-06 -0.97089E-05 728 0.589E-02
119 F= -.11604903E+03 E0= -.11603024E+03 d E =-.472064E-03
curvature: -3.28 expect dE=-0.493E-02 dE for cont linesearch -0.702E-05
trial: gam= 1.27996 g(F)= 0.150E-02 g(S)= 0.000E+00 ort =-0.994E-04 (trialstep = 0.229E+00)
search vector abs. value= 0.880E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116049255220E+03 -0.22375E-03 -0.27858E-02 640 0.900E-01 0.483E-02
DAV: 2 -0.116049301745E+03 -0.46525E-04 -0.67873E-04 848 0.128E-01 0.267E-02
DAV: 3 -0.116049297277E+03 0.44679E-05 -0.21054E-05 696 0.292E-02
120 F= -.11604930E+03 E0= -.11603051E+03 d E =-.266498E-03
trial-energy change: -0.000266 1 .order -0.000258 -0.000314 -0.000202
step: 0.6410(harm= 0.6410) dis= 0.00322 next Energy= -116.049471 (dE=-0.440E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116049295285E+03 0.64596E-05 -0.88615E-02 640 0.161E+00 0.850E-02
DAV: 2 -0.116049429076E+03 -0.13379E-03 -0.19441E-03 856 0.216E-01 0.465E-02
DAV: 3 -0.116049414135E+03 0.14941E-04 -0.65098E-05 800 0.463E-02 0.262E-02
DAV: 4 -0.116049410827E+03 0.33080E-05 -0.43641E-05 656 0.423E-02
121 F= -.11604941E+03 E0= -.11603062E+03 d E =-.380048E-03
curvature: -2.05 expect dE=-0.243E-02 dE for cont linesearch -0.393E-04
ZBRENT: interpolating
opt : 0.5102 next Energy= -116.049438 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116049413810E+03 0.32508E-06 -0.89013E-03 672 0.511E-01 0.245E-02
DAV: 2 -0.116049428245E+03 -0.14435E-04 -0.19363E-04 848 0.679E-02 0.143E-02
DAV: 3 -0.116049426811E+03 0.14343E-05 -0.54903E-06 568 0.137E-02
122 F= -.11604943E+03 E0= -.11603064E+03 d E =-.396032E-03
curvature: -1.40 expect dE=-0.961E-03 dE for cont linesearch -0.562E-06
trial: gam= 0.46997 g(F)= 0.685E-03 g(S)= 0.000E+00 ort = 0.594E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.269E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116049582919E+03 -0.15467E-03 -0.15288E-02 640 0.673E-01 0.297E-02
DAV: 2 -0.116049609018E+03 -0.26099E-04 -0.34969E-04 792 0.910E-02 0.174E-02
DAV: 3 -0.116049606475E+03 0.25432E-05 -0.88237E-06 600 0.203E-02
123 F= -.11604961E+03 E0= -.11603082E+03 d E =-.179664E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000180 1 .order -0.000180 -0.000203 -0.000157
step: 1.1400(harm= 1.2645) dis= 0.00317 next Energy= -116.049878 (dE=-0.451E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116049663861E+03 -0.54843E-04 -0.13508E-01 640 0.200E+00 0.928E-02
DAV: 2 -0.116049868675E+03 -0.20481E-03 -0.29186E-03 824 0.264E-01 0.520E-02
DAV: 3 -0.116049849282E+03 0.19392E-04 -0.92582E-05 832 0.584E-02 0.303E-02
DAV: 4 -0.116049846840E+03 0.24422E-05 -0.81990E-05 680 0.591E-02
124 F= -.11604985E+03 E0= -.11603106E+03 d E =-.420029E-03
curvature: -2.34 expect dE=-0.252E-02 dE for cont linesearch -0.455E-05
trial: gam= 1.68026 g(F)= 0.108E-02 g(S)= 0.000E+00 ort =-0.722E-04 (trialstep = 0.145E+00)
search vector abs. value= 0.842E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116049971757E+03 -0.12247E-03 -0.11468E-02 640 0.576E-01 0.315E-02
DAV: 2 -0.116049990996E+03 -0.19239E-04 -0.31702E-04 784 0.881E-02 0.175E-02
DAV: 3 -0.116049989175E+03 0.18207E-05 -0.90270E-06 592 0.215E-02
125 F= -.11604999E+03 E0= -.11603120E+03 d E =-.142335E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000142 1 .order -0.000135 -0.000139 -0.000131
step: 0.5820(harm= 2.5350) dis= 0.00317 next Energy= -116.051059 (dE=-0.121E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050074603E+03 -0.83608E-04 -0.10074E-01 640 0.171E+00 0.824E-02
DAV: 2 -0.116050232260E+03 -0.15766E-03 -0.23053E-03 776 0.234E-01 0.477E-02
DAV: 3 -0.116050219133E+03 0.13127E-04 -0.60741E-05 848 0.498E-02 0.291E-02
DAV: 4 -0.116050220641E+03 -0.15083E-05 -0.94582E-05 728 0.605E-02
126 F= -.11605022E+03 E0= -.11603143E+03 d E =-.373801E-03
curvature: -3.70 expect dE=-0.208E-02 dE for cont linesearch -0.134E-06
trial: gam= 0.40117 g(F)= 0.561E-03 g(S)= 0.000E+00 ort = 0.175E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.193E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050332767E+03 -0.11363E-03 -0.59738E-03 656 0.414E-01 0.248E-02
DAV: 2 -0.116050342955E+03 -0.10189E-04 -0.18443E-04 816 0.694E-02 0.146E-02
DAV: 3 -0.116050341506E+03 0.14494E-05 -0.82107E-06 560 0.196E-02
127 F= -.11605034E+03 E0= -.11603155E+03 d E =-.120865E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000121 1 .order -0.000119 -0.000132 -0.000106
step: 0.9312(harm= 1.1600) dis= 0.00299 next Energy= -116.050550 (dE=-0.330E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050399521E+03 -0.56566E-04 -0.52206E-02 640 0.123E+00 0.640E-02
DAV: 2 -0.116050478039E+03 -0.78518E-04 -0.11222E-03 840 0.165E-01 0.390E-02
DAV: 3 -0.116050465380E+03 0.12659E-04 -0.40657E-05 800 0.422E-02 0.224E-02
DAV: 4 -0.116050465289E+03 0.91565E-07 -0.49237E-05 712 0.398E-02
128 F= -.11605047E+03 E0= -.11603168E+03 d E =-.244647E-03
curvature: -1.85 expect dE=-0.124E-02 dE for cont linesearch -0.209E-04
ZBRENT: interpolating
opt : 0.7598 next Energy= -116.050478 (dE=-0.257E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050465404E+03 -0.24340E-07 -0.30729E-03 688 0.298E-01 0.136E-02
DAV: 2 -0.116050469403E+03 -0.39984E-05 -0.54971E-05 816 0.370E-02
129 F= -.11605047E+03 E0= -.11603168E+03 d E =-.248762E-03
curvature: -1.12 expect dE=-0.440E-03 dE for cont linesearch -0.125E-05
trial: gam= 0.81161 g(F)= 0.393E-03 g(S)= 0.000E+00 ort = 0.464E-04 (trialstep = 0.338E+00)
search vector abs. value= 0.174E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050560127E+03 -0.94723E-04 -0.12793E-02 640 0.617E-01 0.292E-02
DAV: 2 -0.116050586316E+03 -0.26189E-04 -0.30117E-04 808 0.845E-02 0.148E-02
DAV: 3 -0.116050584305E+03 0.20114E-05 -0.63118E-06 560 0.169E-02
130 F= -.11605058E+03 E0= -.11603180E+03 d E =-.114902E-03
trial-energy change: -0.000115 1 .order -0.000118 -0.000146 -0.000089
step: 0.8749(harm= 0.8749) dis= 0.00247 next Energy= -116.050658 (dE=-0.188E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050599705E+03 -0.13389E-04 -0.31671E-02 656 0.970E-01 0.487E-02
DAV: 2 -0.116050654490E+03 -0.54785E-04 -0.67812E-04 840 0.127E-01 0.252E-02
DAV: 3 -0.116050649388E+03 0.51022E-05 -0.15863E-05 608 0.254E-02
131 F= -.11605065E+03 E0= -.11603186E+03 d E =-.179985E-03
curvature: -1.77 expect dE=-0.870E-03 dE for cont linesearch -0.104E-07
trial: gam= 1.29473 g(F)= 0.492E-03 g(S)= 0.000E+00 ort = 0.321E-05 (trialstep = 0.227E+00)
search vector abs. value= 0.342E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050735475E+03 -0.80985E-04 -0.89114E-03 664 0.510E-01 0.240E-02
DAV: 2 -0.116050748550E+03 -0.13075E-04 -0.17269E-04 840 0.638E-02 0.138E-02
DAV: 3 -0.116050747965E+03 0.58569E-06 -0.59046E-06 552 0.139E-02
132 F= -.11605075E+03 E0= -.11603196E+03 d E =-.985764E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000099 1 .order -0.000099 -0.000113 -0.000086
step: 0.9074(harm= 0.9617) dis= 0.00362 next Energy= -116.050888 (dE=-0.239E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116050764792E+03 -0.16242E-04 -0.82134E-02 640 0.155E+00 0.690E-02
DAV: 2 -0.116050898805E+03 -0.13401E-03 -0.16935E-03 800 0.199E-01 0.401E-02
DAV: 3 -0.116050890296E+03 0.85086E-05 -0.44474E-05 856 0.378E-02
133 F= -.11605089E+03 E0= -.11603210E+03 d E =-.240908E-03
curvature: -3.29 expect dE=-0.186E-02 dE for cont linesearch -0.143E-05
trial: gam= 0.93856 g(F)= 0.566E-03 g(S)= 0.000E+00 ort = 0.385E-04 (trialstep = 0.340E+00)
search vector abs. value= 0.365E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051030134E+03 -0.13133E-03 -0.22277E-02 640 0.800E-01 0.390E-02
DAV: 2 -0.116051060983E+03 -0.30849E-04 -0.44275E-04 848 0.104E-01 0.229E-02
DAV: 3 -0.116051058576E+03 0.24066E-05 -0.21337E-05 648 0.289E-02
134 F= -.11605106E+03 E0= -.11603227E+03 d E =-.168280E-03
trial-energy change: -0.000168 1 .order -0.000168 -0.000205 -0.000131
step: 0.9509(harm= 0.9509) dis= 0.00415 next Energy= -116.051177 (dE=-0.286E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051068724E+03 -0.77414E-05 -0.73019E-02 640 0.144E+00 0.671E-02
DAV: 2 -0.116051180984E+03 -0.11226E-03 -0.14783E-03 848 0.187E-01 0.404E-02
DAV: 3 -0.116051170483E+03 0.10501E-04 -0.50946E-05 832 0.451E-02 0.221E-02
DAV: 4 -0.116051169447E+03 0.10360E-05 -0.26605E-05 528 0.328E-02
135 F= -.11605117E+03 E0= -.11603238E+03 d E =-.279151E-03
curvature: -2.88 expect dE=-0.231E-02 dE for cont linesearch -0.264E-05
trial: gam= 1.57405 g(F)= 0.803E-03 g(S)= 0.000E+00 ort =-0.579E-04 (trialstep = 0.175E+00)
search vector abs. value= 0.966E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051268326E+03 -0.97842E-04 -0.15376E-02 640 0.662E-01 0.315E-02
DAV: 2 -0.116051292376E+03 -0.24050E-04 -0.30533E-04 792 0.838E-02 0.179E-02
DAV: 3 -0.116051290838E+03 0.15384E-05 -0.73229E-06 600 0.192E-02
136 F= -.11605129E+03 E0= -.11603250E+03 d E =-.121390E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000121 1 .order -0.000117 -0.000124 -0.000110
step: 0.6981(harm= 1.5359) dis= 0.00523 next Energy= -116.051716 (dE=-0.547E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051299266E+03 -0.68896E-05 -0.13685E-01 640 0.198E+00 0.906E-02
DAV: 2 -0.116051505479E+03 -0.20621E-03 -0.25888E-03 768 0.244E-01 0.523E-02
DAV: 3 -0.116051490165E+03 0.15313E-04 -0.74772E-05 864 0.536E-02 0.297E-02
DAV: 4 -0.116051489221E+03 0.94448E-06 -0.54504E-05 688 0.467E-02
137 F= -.11605149E+03 E0= -.11603270E+03 d E =-.319773E-03
curvature: -6.47 expect dE=-0.507E-02 dE for cont linesearch -0.432E-06
trial: gam= 0.62642 g(F)= 0.783E-03 g(S)= 0.000E+00 ort = 0.254E-04 (trialstep = 0.279E+00)
search vector abs. value= 0.461E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051651604E+03 -0.16144E-03 -0.19349E-02 656 0.749E-01 0.365E-02
DAV: 2 -0.116051689138E+03 -0.37533E-04 -0.47256E-04 848 0.104E-01 0.206E-02
DAV: 3 -0.116051686457E+03 0.26804E-05 -0.11402E-05 544 0.225E-02
138 F= -.11605169E+03 E0= -.11603290E+03 d E =-.197237E-03
trial-energy change: -0.000197 1 .order -0.000191 -0.000223 -0.000160
step: 0.9867(harm= 0.9867) dis= 0.00523 next Energy= -116.051883 (dE=-0.394E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051609815E+03 0.79323E-04 -0.12230E-01 672 0.188E+00 0.871E-02
DAV: 2 -0.116051842465E+03 -0.23265E-03 -0.28312E-03 864 0.253E-01 0.509E-02
DAV: 3 -0.116051823684E+03 0.18781E-04 -0.74888E-05 824 0.522E-02 0.290E-02
DAV: 4 -0.116051820236E+03 0.34479E-05 -0.36484E-05 720 0.392E-02
139 F= -.11605182E+03 E0= -.11603303E+03 d E =-.331015E-03
curvature: -2.84 expect dE=-0.379E-02 dE for cont linesearch -0.354E-04
ZBRENT: interpolating
opt : 0.7782 next Energy= -116.051845 (dE=-0.356E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051815132E+03 0.85525E-05 -0.10628E-02 640 0.557E-01 0.233E-02
DAV: 2 -0.116051836889E+03 -0.21758E-04 -0.25326E-04 848 0.761E-02 0.149E-02
DAV: 3 -0.116051835578E+03 0.13117E-05 -0.59224E-06 576 0.150E-02
140 F= -.11605184E+03 E0= -.11603305E+03 d E =-.346357E-03
curvature: -2.01 expect dE=-0.146E-02 dE for cont linesearch -0.580E-06
trial: gam= 1.08967 g(F)= 0.729E-03 g(S)= 0.000E+00 ort = 0.365E-04 (trialstep = 0.278E+00)
search vector abs. value= 0.628E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116051987341E+03 -0.15045E-03 -0.19835E-02 640 0.748E-01 0.350E-02
DAV: 2 -0.116052020260E+03 -0.32918E-04 -0.39803E-04 776 0.961E-02 0.212E-02
DAV: 3 -0.116052017500E+03 0.27593E-05 -0.13262E-05 576 0.229E-02
141 F= -.11605202E+03 E0= -.11603323E+03 d E =-.181923E-03
trial-energy change: -0.000182 1 .order -0.000180 -0.000214 -0.000147
step: 0.8928(harm= 0.8928) dis= 0.00575 next Energy= -116.052179 (dE=-0.343E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116052053425E+03 -0.33166E-04 -0.95357E-02 640 0.164E+00 0.805E-02
DAV: 2 -0.116052198336E+03 -0.14491E-03 -0.18051E-03 744 0.204E-01 0.476E-02
DAV: 3 -0.116052186322E+03 0.12015E-04 -0.68160E-05 856 0.475E-02 0.252E-02
DAV: 4 -0.116052184931E+03 0.13909E-05 -0.27619E-05 592 0.336E-02
142 F= -.11605218E+03 E0= -.11603340E+03 d E =-.349353E-03
curvature: -3.65 expect dE=-0.258E-02 dE for cont linesearch -0.444E-06
trial: gam= 0.94823 g(F)= 0.708E-03 g(S)= 0.000E+00 ort =-0.276E-04 (trialstep = 0.400E+00)
search vector abs. value= 0.630E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116052350311E+03 -0.16399E-03 -0.43066E-02 640 0.110E+00 0.534E-02
DAV: 2 -0.116052413739E+03 -0.63429E-04 -0.80482E-04 832 0.138E-01 0.304E-02
DAV: 3 -0.116052408126E+03 0.56136E-05 -0.16249E-05 616 0.271E-02
143 F= -.11605241E+03 E0= -.11603362E+03 d E =-.223195E-03
trial-energy change: -0.000223 1 .order -0.000221 -0.000273 -0.000170
step: 1.0618(harm= 1.0618) dis= 0.00724 next Energy= -116.052547 (dE=-0.362E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116052353831E+03 0.59908E-04 -0.11669E-01 640 0.182E+00 0.866E-02
DAV: 2 -0.116052516830E+03 -0.16300E-03 -0.20758E-03 832 0.221E-01 0.492E-02
DAV: 3 -0.116052503762E+03 0.13068E-04 -0.46622E-05 848 0.417E-02 0.274E-02
DAV: 4 -0.116052502750E+03 0.10120E-05 -0.47424E-05 744 0.414E-02
144 F= -.11605250E+03 E0= -.11603371E+03 d E =-.317819E-03
curvature: -4.90 expect dE=-0.750E-02 dE for cont linesearch -0.310E-04
ZBRENT: interpolating
opt : 0.8503 next Energy= -116.052524 (dE=-0.339E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116052494854E+03 0.89080E-05 -0.11854E-02 640 0.579E-01 0.256E-02
DAV: 2 -0.116052511436E+03 -0.16583E-04 -0.20284E-04 840 0.694E-02 0.160E-02
DAV: 3 -0.116052510223E+03 0.12138E-05 -0.45672E-06 544 0.139E-02
145 F= -.11605251E+03 E0= -.11603372E+03 d E =-.325292E-03
curvature: -3.34 expect dE=-0.317E-02 dE for cont linesearch -0.106E-05
trial: gam= 1.26403 g(F)= 0.950E-03 g(S)= 0.000E+00 ort = 0.446E-04 (trialstep = 0.277E+00)
search vector abs. value= 0.111E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116052701766E+03 -0.19033E-03 -0.35487E-02 640 0.999E-01 0.456E-02
DAV: 2 -0.116052758328E+03 -0.56562E-04 -0.68093E-04 800 0.125E-01 0.273E-02
DAV: 3 -0.116052753403E+03 0.49247E-05 -0.15499E-05 608 0.241E-02
146 F= -.11605275E+03 E0= -.11603396E+03 d E =-.243181E-03
trial-energy change: -0.000243 1 .order -0.000242 -0.000279 -0.000206
step: 1.0593(harm= 1.0593) dis= 0.00990 next Energy= -116.053043 (dE=-0.533E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116052640719E+03 0.11761E-03 -0.27825E-01 640 0.280E+00 0.131E-01
DAV: 2 -0.116053055710E+03 -0.41499E-03 -0.51338E-03 776 0.343E-01 0.762E-02
DAV: 3 -0.116053022383E+03 0.33327E-04 -0.13333E-04 808 0.658E-02 0.412E-02
DAV: 4 -0.116053015583E+03 0.68002E-05 -0.84504E-05 728 0.554E-02
147 F= -.11605302E+03 E0= -.11603423E+03 d E =-.505360E-03
curvature: -5.86 expect dE=-0.724E-02 dE for cont linesearch -0.161E-04
ZBRENT: interpolating
opt : 0.9103 next Energy= -116.053029 (dE=-0.518E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116052998542E+03 0.23842E-04 -0.99702E-03 640 0.530E-01 0.226E-02
DAV: 2 -0.116053012919E+03 -0.14377E-04 -0.17540E-04 792 0.639E-02 0.146E-02
DAV: 3 -0.116053012106E+03 0.81318E-06 -0.50862E-06 576 0.134E-02
148 F= -.11605301E+03 E0= -.11603422E+03 d E =-.501883E-03
curvature: -4.74 expect dE=-0.400E-02 dE for cont linesearch -0.471E-05
trial: gam= 0.93871 g(F)= 0.843E-03 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.404E+00)
search vector abs. value= 0.108E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116053221814E+03 -0.20889E-03 -0.67130E-02 640 0.137E+00 0.634E-02
DAV: 2 -0.116053317526E+03 -0.95713E-04 -0.12049E-03 752 0.167E-01 0.381E-02
DAV: 3 -0.116053309830E+03 0.76966E-05 -0.48857E-05 856 0.382E-02
149 F= -.11605331E+03 E0= -.11603452E+03 d E =-.297724E-03
trial-energy change: -0.000298 1 .order -0.000292 -0.000380 -0.000203
step: 0.8659(harm= 0.8659) dis= 0.00820 next Energy= -116.053420 (dE=-0.408E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116053338217E+03 -0.20691E-04 -0.86473E-02 640 0.155E+00 0.758E-02
DAV: 2 -0.116053450697E+03 -0.11248E-03 -0.14642E-03 760 0.184E-01 0.447E-02
DAV: 3 -0.116053442817E+03 0.78795E-05 -0.65442E-05 856 0.442E-02
150 F= -.11605344E+03 E0= -.11603465E+03 d E =-.430712E-03
curvature: -4.98 expect dE=-0.450E-02 dE for cont linesearch -0.153E-06
trial: gam= 1.15772 g(F)= 0.902E-03 g(S)= 0.000E+00 ort = 0.183E-04 (trialstep = 0.348E+00)
search vector abs. value= 0.155E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116053647104E+03 -0.19641E-03 -0.65431E-02 640 0.134E+00 0.668E-02
DAV: 2 -0.116053729659E+03 -0.82555E-04 -0.10783E-03 760 0.158E-01 0.393E-02
DAV: 3 -0.116053724015E+03 0.56437E-05 -0.32676E-05 688 0.332E-02
151 F= -.11605372E+03 E0= -.11603494E+03 d E =-.281198E-03
trial-energy change: -0.000281 1 .order -0.000274 -0.000321 -0.000227
step: 1.1893(harm= 1.1893) dis= 0.01396 next Energy= -116.053992 (dE=-0.549E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116053496951E+03 0.23271E-03 -0.38517E-01 640 0.326E+00 0.155E-01
DAV: 2 -0.116054012171E+03 -0.51522E-03 -0.65414E-03 752 0.387E-01 0.915E-02
DAV: 3 -0.116053975418E+03 0.36754E-04 -0.19802E-04 832 0.810E-02 0.491E-02
DAV: 4 -0.116053975164E+03 0.25396E-06 -0.12885E-04 744 0.680E-02 0.120E-02
DAV: 5 -0.116053973644E+03 0.15200E-05 -0.21147E-05 720 0.300E-02
152 F= -.11605397E+03 E0= -.11603519E+03 d E =-.530827E-03
curvature: -9.97 expect dE=-0.210E-01 dE for cont linesearch -0.785E-05
trial: gam= 2.40320 g(F)= 0.210E-02 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.878E-01)
search vector abs. value= 0.910E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116054101427E+03 -0.12626E-03 -0.24024E-02 640 0.810E-01 0.374E-02
DAV: 2 -0.116054136609E+03 -0.35183E-04 -0.41621E-04 760 0.973E-02 0.233E-02
DAV: 3 -0.116054134450E+03 0.21592E-05 -0.11933E-05 592 0.243E-02
153 F= -.11605413E+03 E0= -.11603535E+03 d E =-.160806E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000161 1 .order -0.000156 -0.000162 -0.000151
step: 0.3512(harm= 1.3283) dis= 0.01020 next Energy= -116.055195 (dE=-0.122E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116054250069E+03 -0.11346E-03 -0.21403E-01 640 0.242E+00 0.112E-01
DAV: 2 -0.116054524244E+03 -0.27418E-03 -0.34961E-03 768 0.283E-01 0.686E-02
DAV: 3 -0.116054503840E+03 0.20404E-04 -0.10032E-04 856 0.593E-02 0.358E-02
DAV: 4 -0.116054505973E+03 -0.21330E-05 -0.74479E-05 752 0.505E-02
154 F= -.11605451E+03 E0= -.11603572E+03 d E =-.532329E-03
curvature: -12.47 expect dE=-0.168E-01 dE for cont linesearch -0.691E-04
ZBRENT: increasing intervall
opt : 0.8780 next Energy= -116.054349 (dE=-0.376E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116053688918E+03 0.81492E-03 -0.86307E-01 640 0.485E+00 0.226E-01
DAV: 2 -0.116054835766E+03 -0.11468E-02 -0.14514E-02 728 0.577E-01 0.138E-01
DAV: 3 -0.116054747571E+03 0.88195E-04 -0.42111E-04 864 0.127E-01 0.741E-02
DAV: 4 -0.116054754340E+03 -0.67682E-05 -0.34522E-04 728 0.109E-01 0.218E-02
DAV: 5 -0.116054747000E+03 0.73398E-05 -0.55253E-05 872 0.492E-02
155 F= -.11605475E+03 E0= -.11603596E+03 d E =-.773356E-03
curvature: 28.27 expect dE= 0.576E-01 dE for cont linesearch 0.198E-04
trial: gam= 0.67767 g(F)= 0.204E-02 g(S)= 0.000E+00 ort =-0.252E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.435E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116054981084E+03 -0.22674E-03 -0.96934E-02 640 0.163E+00 0.741E-02
DAV: 2 -0.116055120931E+03 -0.13985E-03 -0.16867E-03 784 0.197E-01 0.453E-02
DAV: 3 -0.116055113630E+03 0.73018E-05 -0.43295E-05 664 0.391E-02
156 F= -.11605511E+03 E0= -.11603633E+03 d E =-.366630E-03
trial-energy change: -0.000367 1 .order -0.000364 -0.000459 -0.000270
step: 0.5957(harm= 0.5957) dis= 0.01221 next Energy= -116.055303 (dE=-0.556E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116055081294E+03 0.39637E-04 -0.19412E-01 640 0.231E+00 0.107E-01
DAV: 2 -0.116055331237E+03 -0.24994E-03 -0.31730E-03 792 0.272E-01 0.647E-02
DAV: 3 -0.116055319727E+03 0.11511E-04 -0.11457E-04 832 0.580E-02 0.318E-02
DAV: 4 -0.116055320699E+03 -0.97184E-06 -0.37705E-05 704 0.395E-02
157 F= -.11605532E+03 E0= -.11603653E+03 d E =-.573699E-03
curvature: -6.94 expect dE=-0.101E-01 dE for cont linesearch -0.252E-05
trial: gam= 0.62536 g(F)= 0.146E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.316E+00)
search vector abs. value= 0.183E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116055604516E+03 -0.28479E-03 -0.68671E-02 640 0.139E+00 0.670E-02
DAV: 2 -0.116055700935E+03 -0.96419E-04 -0.12274E-03 760 0.171E-01 0.392E-02
DAV: 3 -0.116055693790E+03 0.71444E-05 -0.54055E-05 808 0.405E-02
158 F= -.11605569E+03 E0= -.11603691E+03 d E =-.373092E-03
trial-energy change: -0.000373 1 .order -0.000348 -0.000436 -0.000260
step: 0.7799(harm= 0.7799) dis= 0.01065 next Energy= -116.055859 (dE=-0.539E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116055703173E+03 -0.22385E-05 -0.14677E-01 640 0.203E+00 0.999E-02
DAV: 2 -0.116055899022E+03 -0.19585E-03 -0.25339E-03 768 0.246E-01 0.596E-02
DAV: 3 -0.116055879136E+03 0.19886E-04 -0.11941E-04 832 0.613E-02 0.291E-02
DAV: 4 -0.116055876897E+03 0.22386E-05 -0.27174E-05 608 0.366E-02
159 F= -.11605588E+03 E0= -.11603709E+03 d E =-.556198E-03
curvature: -5.17 expect dE=-0.477E-02 dE for cont linesearch -0.446E-05
trial: gam= 0.80124 g(F)= 0.923E-03 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.409E+00)
search vector abs. value= 0.125E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116056102657E+03 -0.22352E-03 -0.66252E-02 640 0.133E+00 0.655E-02
DAV: 2 -0.116056178059E+03 -0.75402E-04 -0.97299E-04 760 0.150E-01 0.399E-02
DAV: 3 -0.116056171180E+03 0.68792E-05 -0.34289E-05 752 0.364E-02
160 F= -.11605617E+03 E0= -.11603738E+03 d E =-.294283E-03
trial-energy change: -0.000294 1 .order -0.000288 -0.000336 -0.000239
step: 1.4140(harm= 1.4140) dis= 0.01671 next Energy= -116.056458 (dE=-0.581E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116056024808E+03 0.15325E-03 -0.39902E-01 640 0.327E+00 0.161E-01
DAV: 2 -0.116056468389E+03 -0.44358E-03 -0.58072E-03 760 0.365E-01 0.982E-02
DAV: 3 -0.116056422832E+03 0.45557E-04 -0.20901E-04 856 0.885E-02 0.504E-02
DAV: 4 -0.116056422998E+03 -0.16578E-06 -0.11602E-04 720 0.588E-02 0.125E-02
DAV: 5 -0.116056420694E+03 0.23038E-05 -0.20383E-05 616 0.320E-02
161 F= -.11605642E+03 E0= -.11603763E+03 d E =-.543798E-03
curvature: -10.72 expect dE=-0.159E-01 dE for cont linesearch -0.861E-05
trial: gam= 1.53651 g(F)= 0.149E-02 g(S)= 0.000E+00 ort =-0.100E-03 (trialstep = 0.248E+00)
search vector abs. value= 0.306E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116056638756E+03 -0.21576E-03 -0.62625E-02 640 0.130E+00 0.626E-02
DAV: 2 -0.116056720204E+03 -0.81448E-04 -0.98678E-04 768 0.151E-01 0.380E-02
DAV: 3 -0.116056714252E+03 0.59517E-05 -0.28023E-05 648 0.343E-02
162 F= -.11605671E+03 E0= -.11603793E+03 d E =-.293558E-03
trial-energy change: -0.000294 1 .order -0.000289 -0.000331 -0.000247
step: 0.9812(harm= 0.9812) dis= 0.01859 next Energy= -116.057074 (dE=-0.653E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116056441132E+03 0.27907E-03 -0.54195E-01 640 0.382E+00 0.184E-01
DAV: 2 -0.116057106188E+03 -0.66506E-03 -0.83744E-03 728 0.441E-01 0.111E-01
DAV: 3 -0.116057045555E+03 0.60633E-04 -0.24230E-04 800 0.953E-02 0.581E-02
DAV: 4 -0.116057045594E+03 -0.38838E-07 -0.17090E-04 744 0.743E-02 0.132E-02
DAV: 5 -0.116057043429E+03 0.21642E-05 -0.28649E-05 760 0.354E-02
163 F= -.11605704E+03 E0= -.11603826E+03 d E =-.622735E-03
curvature: -11.29 expect dE=-0.249E-01 dE for cont linesearch -0.592E-05
trial: gam= 1.46843 g(F)= 0.221E-02 g(S)= 0.000E+00 ort =-0.127E-03 (trialstep = 0.178E+00)
search vector abs. value= 0.679E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116057290995E+03 -0.24540E-03 -0.70811E-02 640 0.138E+00 0.663E-02
DAV: 2 -0.116057382764E+03 -0.91769E-04 -0.11537E-03 704 0.164E-01 0.393E-02
DAV: 3 -0.116057377346E+03 0.54179E-05 -0.38809E-05 744 0.371E-02
164 F= -.11605738E+03 E0= -.11603859E+03 d E =-.333917E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000334 1 .order -0.000325 -0.000360 -0.000290
step: 0.7127(harm= 0.9110) dis= 0.02040 next Energy= -116.057965 (dE=-0.921E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116057203127E+03 0.17964E-03 -0.63327E-01 640 0.413E+00 0.200E-01
DAV: 2 -0.116057976891E+03 -0.77376E-03 -0.10081E-02 728 0.485E-01 0.118E-01
DAV: 3 -0.116057920125E+03 0.56766E-04 -0.33835E-04 872 0.105E-01 0.609E-02
DAV: 4 -0.116057922477E+03 -0.23526E-05 -0.14851E-04 744 0.672E-02 0.128E-02
DAV: 5 -0.116057922278E+03 0.19933E-06 -0.26038E-05 728 0.308E-02
165 F= -.11605792E+03 E0= -.11603913E+03 d E =-.878849E-03
curvature: -14.17 expect dE=-0.172E-01 dE for cont linesearch -0.265E-04
ZBRENT: extrapolating
opt : 0.8626 next Energy= -116.057949 (dE=-0.906E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116057895738E+03 0.26739E-04 -0.50101E-02 640 0.116E+00 0.563E-02
DAV: 2 -0.116057961555E+03 -0.65817E-04 -0.81926E-04 760 0.138E-01 0.331E-02
DAV: 3 -0.116057958138E+03 0.34170E-05 -0.26217E-05 696 0.308E-02
166 F= -.11605796E+03 E0= -.11603917E+03 d E =-.914709E-03
curvature: -14.28 expect dE=-0.219E-01 dE for cont linesearch -0.150E-06
trial: gam= 0.62864 g(F)= 0.154E-02 g(S)= 0.000E+00 ort = 0.267E-04 (trialstep = 0.315E+00)
search vector abs. value= 0.284E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116058282588E+03 -0.32103E-03 -0.10219E-01 640 0.167E+00 0.819E-02
DAV: 2 -0.116058410147E+03 -0.12756E-03 -0.17181E-03 728 0.199E-01 0.465E-02
DAV: 3 -0.116058402423E+03 0.77236E-05 -0.57790E-05 856 0.426E-02
167 F= -.11605840E+03 E0= -.11603961E+03 d E =-.444285E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000444 1 .order -0.000433 -0.000490 -0.000376
step: 1.2602(harm= 1.3621) dis= 0.02376 next Energy= -116.059016 (dE=-0.106E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116057971481E+03 0.43867E-03 -0.92285E-01 640 0.503E+00 0.245E-01
DAV: 2 -0.116059145695E+03 -0.11742E-02 -0.15761E-02 728 0.604E-01 0.140E-01
DAV: 3 -0.116059063322E+03 0.82373E-04 -0.49751E-04 872 0.126E-01 0.762E-02
DAV: 4 -0.116059056301E+03 0.70210E-05 -0.25156E-04 712 0.909E-02 0.151E-02
DAV: 5 -0.116059057200E+03 -0.89929E-06 -0.47021E-05 840 0.378E-02
168 F= -.11605906E+03 E0= -.11604027E+03 d E =-.109906E-02
curvature: -12.33 expect dE=-0.242E-01 dE for cont linesearch -0.103E-04
trial: gam= 1.24946 g(F)= 0.196E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.467E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116059345801E+03 -0.28950E-03 -0.16775E-01 640 0.217E+00 0.105E-01
DAV: 2 -0.116059588799E+03 -0.24300E-03 -0.31109E-03 752 0.271E-01 0.602E-02
DAV: 3 -0.116059570945E+03 0.17853E-04 -0.87048E-05 776 0.581E-02 0.344E-02
DAV: 4 -0.116059573741E+03 -0.27958E-05 -0.73603E-05 736 0.529E-02
169 F= -.11605957E+03 E0= -.11604078E+03 d E =-.516541E-03
trial-energy change: -0.000517 1 .order -0.000466 -0.000662 -0.000270
step: 0.4100(harm= 0.5177) dis= 0.01000 next Energy= -116.059621 (dE=-0.564E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116059647533E+03 -0.76587E-04 -0.19390E-02 656 0.737E-01 0.387E-02
DAV: 2 -0.116059677476E+03 -0.29943E-04 -0.38539E-04 784 0.949E-02 0.210E-02
DAV: 3 -0.116059676424E+03 0.10517E-05 -0.94700E-06 592 0.205E-02
170 F= -.11605968E+03 E0= -.11604089E+03 d E =-.619223E-03
curvature: -4.14 expect dE=-0.272E-02 dE for cont linesearch -0.603E-04
ZBRENT: increasing intervall
opt : 0.6167 next Energy= -116.059835 (dE=-0.778E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116059674536E+03 0.29398E-05 -0.75382E-02 640 0.145E+00 0.710E-02
DAV: 2 -0.116059774616E+03 -0.10008E-03 -0.13307E-03 768 0.177E-01 0.402E-02
DAV: 3 -0.116059766940E+03 0.76761E-05 -0.38455E-05 760 0.382E-02
171 F= -.11605977E+03 E0= -.11604098E+03 d E =-.709739E-03
curvature: -10.92 expect dE=-0.133E-01 dE for cont linesearch -0.811E-06
trial: gam= 0.72680 g(F)= 0.121E-02 g(S)= 0.000E+00 ort = 0.589E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.260E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116060078143E+03 -0.30353E-03 -0.11104E-01 640 0.173E+00 0.879E-02
DAV: 2 -0.116060192344E+03 -0.11420E-03 -0.16222E-03 760 0.192E-01 0.518E-02
DAV: 3 -0.116060180771E+03 0.11573E-04 -0.53953E-05 776 0.442E-02 0.266E-02
DAV: 4 -0.116060182804E+03 -0.20331E-05 -0.38799E-05 672 0.357E-02
172 F= -.11606018E+03 E0= -.11604139E+03 d E =-.415864E-03
trial-energy change: -0.000416 1 .order -0.000390 -0.000463 -0.000316
step: 1.1591(harm= 1.1591) dis= 0.02145 next Energy= -116.060496 (dE=-0.729E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116060206113E+03 -0.25343E-04 -0.51774E-01 640 0.372E+00 0.187E-01
DAV: 2 -0.116060796191E+03 -0.59008E-03 -0.80243E-03 720 0.429E-01 0.112E-01
DAV: 3 -0.116060728700E+03 0.67491E-04 -0.26194E-04 856 0.100E-01 0.602E-02
DAV: 4 -0.116060732819E+03 -0.41182E-05 -0.21881E-04 752 0.844E-02 0.164E-02
DAV: 5 -0.116060728144E+03 0.46749E-05 -0.40423E-05 800 0.387E-02
173 F= -.11606073E+03 E0= -.11604194E+03 d E =-.961204E-03
curvature: -11.97 expect dE=-0.162E-01 dE for cont linesearch -0.616E-04
ZBRENT: increasing intervall
opt : 2.7401 next Energy= -116.060528 (dE=-0.761E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116058345712E+03 0.23871E-02 -0.20660E+00 640 0.744E+00 0.372E-01
DAV: 2 -0.116060714610E+03 -0.23689E-02 -0.31993E-02 728 0.856E-01 0.224E-01
DAV: 3 -0.116060436336E+03 0.27827E-03 -0.10582E-03 856 0.202E-01 0.121E-01
DAV: 4 -0.116060446215E+03 -0.98788E-05 -0.88870E-04 776 0.170E-01 0.333E-02
DAV: 5 -0.116060425483E+03 0.20732E-04 -0.16780E-04 808 0.787E-02 0.170E-02
DAV: 6 -0.116060429470E+03 -0.39875E-05 -0.45290E-05 784 0.326E-02
174 F= -.11606043E+03 E0= -.11604164E+03 d E =-.662531E-03
curvature: 38.83 expect dE= 0.247E+00 dE for cont linesearch 0.895E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.6664 next Energy= -116.060821 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116059912220E+03 0.51326E-03 -0.95269E-01 640 0.505E+00 0.248E-01
DAV: 2 -0.116060964879E+03 -0.10527E-02 -0.14263E-02 736 0.572E-01 0.150E-01
DAV: 3 -0.116060841682E+03 0.12320E-03 -0.45326E-04 808 0.134E-01 0.784E-02
DAV: 4 -0.116060849009E+03 -0.73272E-05 -0.36745E-04 720 0.109E-01 0.201E-02
DAV: 5 -0.116060842237E+03 0.67725E-05 -0.67282E-05 800 0.496E-02
175 F= -.11606084E+03 E0= -.11604205E+03 d E =-.107530E-02
curvature: -4.02 expect dE=-0.924E-02 dE for cont linesearch -0.617E-06
trial: gam= 1.70479 g(F)= 0.230E-02 g(S)= 0.000E+00 ort = 0.631E-04 (trialstep = 0.209E+00)
search vector abs. value= 0.780E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116061174242E+03 -0.32523E-03 -0.10576E-01 640 0.168E+00 0.829E-02
DAV: 2 -0.116061285694E+03 -0.11145E-03 -0.16350E-03 736 0.196E-01 0.502E-02
DAV: 3 -0.116061271911E+03 0.13783E-04 -0.65598E-05 864 0.451E-02 0.259E-02
DAV: 4 -0.116061270938E+03 0.97328E-06 -0.32121E-05 688 0.317E-02
176 F= -.11606127E+03 E0= -.11604248E+03 d E =-.428701E-03
trial-energy change: -0.000429 1 .order -0.000414 -0.000503 -0.000326
step: 0.5933(harm= 0.5933) dis= 0.01915 next Energy= -116.061556 (dE=-0.713E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116061355299E+03 -0.83388E-04 -0.35736E-01 640 0.308E+00 0.153E-01
DAV: 2 -0.116061761789E+03 -0.40649E-03 -0.57075E-03 760 0.366E-01 0.925E-02
DAV: 3 -0.116061717707E+03 0.44082E-04 -0.20870E-04 848 0.829E-02 0.491E-02
DAV: 4 -0.116061714722E+03 0.29843E-05 -0.11832E-04 728 0.605E-02 0.128E-02
DAV: 5 -0.116061711499E+03 0.32237E-05 -0.21165E-05 640 0.307E-02
177 F= -.11606171E+03 E0= -.11604292E+03 d E =-.869262E-03
curvature: -9.62 expect dE=-0.149E-01 dE for cont linesearch -0.368E-04
ZBRENT: increasing intervall
opt : 1.3615 next Energy= -116.061355 (dE=-0.513E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116059863269E+03 0.18515E-02 -0.14267E+00 640 0.616E+00 0.304E-01
DAV: 2 -0.116061495794E+03 -0.16325E-02 -0.22689E-02 760 0.729E-01 0.185E-01
DAV: 3 -0.116061316753E+03 0.17904E-03 -0.84676E-04 864 0.166E-01 0.976E-02
DAV: 4 -0.116061303060E+03 0.13693E-04 -0.46610E-04 752 0.120E-01 0.252E-02
DAV: 5 -0.116061292850E+03 0.10209E-04 -0.95179E-05 872 0.607E-02 0.117E-02
DAV: 6 -0.116061294560E+03 -0.17093E-05 -0.24212E-05 768 0.234E-02
178 F= -.11606129E+03 E0= -.11604250E+03 d E =-.452323E-03
curvature: 93.07 expect dE= 0.798E+00 dE for cont linesearch 0.327E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7839 next Energy= -116.061764 (dE=-0.921E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116060963419E+03 0.32943E-03 -0.80625E-01 640 0.463E+00 0.227E-01
DAV: 2 -0.116061866408E+03 -0.90299E-03 -0.12537E-02 768 0.542E-01 0.138E-01
DAV: 3 -0.116061773634E+03 0.92774E-04 -0.45500E-04 840 0.122E-01 0.715E-02
DAV: 4 -0.116061777810E+03 -0.41759E-05 -0.24563E-04 720 0.864E-02 0.175E-02
DAV: 5 -0.116061774904E+03 0.29057E-05 -0.46053E-05 792 0.419E-02
179 F= -.11606177E+03 E0= -.11604298E+03 d E =-.932668E-03
curvature: -1.48 expect dE=-0.357E-02 dE for cont linesearch -0.748E-08
trial: gam= 1.06601 g(F)= 0.241E-02 g(S)= 0.000E+00 ort = 0.199E-04 (trialstep = 0.278E+00)
search vector abs. value= 0.910E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116062124817E+03 -0.34701E-03 -0.22669E-01 640 0.246E+00 0.118E-01
DAV: 2 -0.116062392399E+03 -0.26758E-03 -0.36507E-03 752 0.293E-01 0.711E-02
DAV: 3 -0.116062368797E+03 0.23602E-04 -0.12002E-04 776 0.623E-02 0.374E-02
DAV: 4 -0.116062366859E+03 0.19381E-05 -0.75153E-05 744 0.497E-02
180 F= -.11606237E+03 E0= -.11604358E+03 d E =-.591954E-03
trial-energy change: -0.000592 1 .order -0.000543 -0.000675 -0.000411
step: 0.4356(harm= 0.7099) dis= 0.01526 next Energy= -116.062493 (dE=-0.718E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116062530925E+03 -0.16213E-03 -0.74056E-02 640 0.141E+00 0.695E-02
DAV: 2 -0.116062624240E+03 -0.93316E-04 -0.12596E-03 760 0.172E-01 0.407E-02
DAV: 3 -0.116062617647E+03 0.65934E-05 -0.37243E-05 784 0.361E-02
181 F= -.11606262E+03 E0= -.11604383E+03 d E =-.842742E-03
curvature: -7.94 expect dE=-0.104E-01 dE for cont linesearch -0.169E-03
ZBRENT: increasing intervall
opt : 0.7518 next Energy= -116.063031 (dE=-0.126E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116062615014E+03 0.92259E-05 -0.29173E-01 640 0.280E+00 0.136E-01
DAV: 2 -0.116062953683E+03 -0.33867E-03 -0.46336E-03 760 0.330E-01 0.805E-02
DAV: 3 -0.116062929028E+03 0.24655E-04 -0.15771E-04 856 0.705E-02 0.421E-02
DAV: 4 -0.116062926878E+03 0.21500E-05 -0.87469E-05 760 0.544E-02
182 F= -.11606293E+03 E0= -.11604414E+03 d E =-.115197E-02
curvature: -19.34 expect dE=-0.365E-01 dE for cont linesearch -0.125E-04
trial: gam= 0.58103 g(F)= 0.188E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.329E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116063398894E+03 -0.46987E-03 -0.15873E-01 640 0.208E+00 0.102E-01
DAV: 2 -0.116063606741E+03 -0.20785E-03 -0.28638E-03 760 0.258E-01 0.600E-02
DAV: 3 -0.116063588733E+03 0.18009E-04 -0.89224E-05 864 0.569E-02 0.334E-02
DAV: 4 -0.116063590160E+03 -0.14272E-05 -0.67191E-05 736 0.491E-02
183 F= -.11606359E+03 E0= -.11604480E+03 d E =-.663282E-03
trial-energy change: -0.000663 1 .order -0.000593 -0.000754 -0.000432
step: 0.5441(harm= 0.8715) dis= 0.01137 next Energy= -116.063697 (dE=-0.770E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116063744999E+03 -0.15627E-03 -0.33954E-02 640 0.960E-01 0.486E-02
DAV: 2 -0.116063791728E+03 -0.46729E-04 -0.63950E-04 768 0.122E-01 0.281E-02
DAV: 3 -0.116063788285E+03 0.34424E-05 -0.17239E-05 640 0.266E-02
184 F= -.11606379E+03 E0= -.11604500E+03 d E =-.861407E-03
curvature: -4.03 expect dE=-0.271E-02 dE for cont linesearch -0.118E-03
ZBRENT: increasing intervall
opt : 0.8874 next Energy= -116.064065 (dE=-0.114E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116063828700E+03 -0.36972E-04 -0.13303E-01 640 0.190E+00 0.932E-02
DAV: 2 -0.116063993988E+03 -0.16529E-03 -0.22948E-03 760 0.230E-01 0.548E-02
DAV: 3 -0.116063980057E+03 0.13930E-04 -0.73638E-05 880 0.508E-02 0.297E-02
DAV: 4 -0.116063980936E+03 -0.87868E-06 -0.47347E-05 744 0.415E-02
185 F= -.11606398E+03 E0= -.11604519E+03 d E =-.105406E-02
curvature: -9.42 expect dE=-0.142E-01 dE for cont linesearch -0.837E-08
trial: gam= 0.99681 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.541E-05 (trialstep = 0.457E+00)
search vector abs. value= 0.342E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116064187236E+03 -0.20718E-03 -0.24842E-01 640 0.261E+00 0.128E-01
DAV: 2 -0.116064513591E+03 -0.32636E-03 -0.43662E-03 760 0.318E-01 0.750E-02
DAV: 3 -0.116064483743E+03 0.29849E-04 -0.11592E-04 808 0.650E-02 0.424E-02
DAV: 4 -0.116064482105E+03 0.16375E-05 -0.10607E-04 728 0.575E-02 0.113E-02
DAV: 5 -0.116064480107E+03 0.19985E-05 -0.18746E-05 648 0.269E-02
186 F= -.11606448E+03 E0= -.11604569E+03 d E =-.499170E-03
trial-energy change: -0.000499 1 .order -0.000458 -0.000692 -0.000225
step: 0.5882(harm= 0.6771) dis= 0.01258 next Energy= -116.064513 (dE=-0.532E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116064506121E+03 -0.24016E-04 -0.20454E-02 656 0.750E-01 0.366E-02
DAV: 2 -0.116064534669E+03 -0.28547E-04 -0.36531E-04 784 0.919E-02 0.215E-02
DAV: 3 -0.116064532087E+03 0.25812E-05 -0.85074E-06 592 0.189E-02
187 F= -.11606453E+03 E0= -.11604574E+03 d E =-.551151E-03
curvature: -6.41 expect dE=-0.594E-02 dE for cont linesearch -0.124E-04
ZBRENT: increasing intervall
opt : 0.8503 next Energy= -116.064538 (dE=-0.558E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116064421575E+03 0.11309E-03 -0.80631E-02 640 0.149E+00 0.733E-02
DAV: 2 -0.116064520467E+03 -0.98892E-04 -0.13682E-03 792 0.178E-01 0.421E-02
DAV: 3 -0.116064510717E+03 0.97508E-05 -0.32659E-05 728 0.348E-02
188 F= -.11606451E+03 E0= -.11604572E+03 d E =-.529781E-03
curvature: -3.28 expect dE=-0.639E-02 dE for cont linesearch -0.131E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6959 next Energy= -116.064546 (dE=-0.565E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116064506050E+03 0.14417E-04 -0.29170E-02 640 0.894E-01 0.425E-02
DAV: 2 -0.116064550384E+03 -0.44334E-04 -0.53444E-04 752 0.112E-01 0.266E-02
DAV: 3 -0.116064546123E+03 0.42610E-05 -0.14257E-05 592 0.246E-02
189 F= -.11606455E+03 E0= -.11604575E+03 d E =-.565187E-03
curvature: -3.47 expect dE=-0.455E-02 dE for cont linesearch -0.190E-06
trial: gam= 0.88705 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.433E-04 (trialstep = 0.505E+00)
search vector abs. value= 0.282E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116064690806E+03 -0.14042E-03 -0.25431E-01 640 0.265E+00 0.121E-01
DAV: 2 -0.116065037515E+03 -0.34671E-03 -0.43265E-03 752 0.317E-01 0.742E-02
DAV: 3 -0.116065011646E+03 0.25869E-04 -0.13969E-04 848 0.691E-02 0.396E-02
DAV: 4 -0.116065008946E+03 0.27001E-05 -0.61317E-05 744 0.465E-02
190 F= -.11606501E+03 E0= -.11604622E+03 d E =-.462823E-03
trial-energy change: -0.000463 1 .order -0.000427 -0.000643 -0.000211
step: 0.7515(harm= 0.7515) dis= 0.01465 next Energy= -116.065025 (dE=-0.479E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116065025834E+03 -0.14188E-04 -0.60639E-02 640 0.129E+00 0.617E-02
DAV: 2 -0.116065107582E+03 -0.81748E-04 -0.10427E-03 768 0.155E-01 0.365E-02
DAV: 3 -0.116065102455E+03 0.51273E-05 -0.34508E-05 728 0.352E-02
191 F= -.11606510E+03 E0= -.11604631E+03 d E =-.556331E-03
curvature: -8.31 expect dE=-0.887E-02 dE for cont linesearch -0.130E-04
trial: gam= 0.51618 g(F)= 0.107E-02 g(S)= 0.000E+00 ort = 0.210E-03 (trialstep = 0.554E+00)
search vector abs. value= 0.879E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116065437919E+03 -0.33034E-03 -0.97047E-02 640 0.164E+00 0.785E-02
DAV: 2 -0.116065552391E+03 -0.11447E-03 -0.16090E-03 864 0.194E-01 0.503E-02
DAV: 3 -0.116065536907E+03 0.15484E-04 -0.71716E-05 760 0.492E-02 0.247E-02
DAV: 4 -0.116065537360E+03 -0.45301E-06 -0.24496E-05 568 0.278E-02
192 F= -.11606554E+03 E0= -.11604675E+03 d E =-.434905E-03
trial-energy change: -0.000435 1 .order -0.000428 -0.000652 -0.000204
step: 0.8066(harm= 0.8066) dis= 0.00849 next Energy= -116.065577 (dE=-0.474E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116065567338E+03 -0.30431E-04 -0.20303E-02 640 0.749E-01 0.357E-02
DAV: 2 -0.116065594594E+03 -0.27256E-04 -0.36721E-04 880 0.932E-02 0.230E-02
DAV: 3 -0.116065591174E+03 0.34200E-05 -0.13433E-05 656 0.230E-02
193 F= -.11606559E+03 E0= -.11604680E+03 d E =-.488719E-03
curvature: -3.01 expect dE=-0.317E-02 dE for cont linesearch -0.439E-06
trial: gam= 1.13486 g(F)= 0.105E-02 g(S)= 0.000E+00 ort = 0.358E-04 (trialstep = 0.427E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116065832414E+03 -0.23782E-03 -0.87945E-02 640 0.158E+00 0.754E-02
DAV: 2 -0.116065951199E+03 -0.11878E-03 -0.16106E-03 800 0.194E-01 0.449E-02
DAV: 3 -0.116065941880E+03 0.93183E-05 -0.49230E-05 808 0.424E-02
194 F= -.11606594E+03 E0= -.11604715E+03 d E =-.350706E-03
trial-energy change: -0.000351 1 .order -0.000348 -0.000466 -0.000229
step: 0.8392(harm= 0.8392) dis= 0.01043 next Energy= -116.066050 (dE=-0.459E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116065962379E+03 -0.11181E-04 -0.81302E-02 640 0.152E+00 0.740E-02
DAV: 2 -0.116066064707E+03 -0.10233E-03 -0.14415E-03 800 0.183E-01 0.433E-02
DAV: 3 -0.116066057385E+03 0.73220E-05 -0.45879E-05 800 0.405E-02
195 F= -.11606606E+03 E0= -.11604726E+03 d E =-.466211E-03
curvature: -4.78 expect dE=-0.555E-02 dE for cont linesearch -0.590E-07
trial: gam= 1.04330 g(F)= 0.116E-02 g(S)= 0.000E+00 ort = 0.124E-04 (trialstep = 0.430E+00)
search vector abs. value= 0.147E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116066333700E+03 -0.26899E-03 -0.11084E-01 640 0.177E+00 0.815E-02
DAV: 2 -0.116066487605E+03 -0.15390E-03 -0.19742E-03 776 0.214E-01 0.482E-02
DAV: 3 -0.116066477778E+03 0.98270E-05 -0.66368E-05 888 0.479E-02
196 F= -.11606648E+03 E0= -.11604769E+03 d E =-.420393E-03
trial-energy change: -0.000420 1 .order -0.000409 -0.000505 -0.000312
step: 1.1244(harm= 1.1244) dis= 0.01513 next Energy= -116.066718 (dE=-0.660E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116066372174E+03 0.11543E-03 -0.28932E-01 640 0.286E+00 0.131E-01
DAV: 2 -0.116066780826E+03 -0.40865E-03 -0.51743E-03 768 0.346E-01 0.777E-02
DAV: 3 -0.116066753869E+03 0.26957E-04 -0.15266E-04 880 0.733E-02 0.421E-02
DAV: 4 -0.116066752226E+03 0.16425E-05 -0.87388E-05 760 0.584E-02
197 F= -.11606675E+03 E0= -.11604796E+03 d E =-.694841E-03
curvature: -7.06 expect dE=-0.110E-01 dE for cont linesearch -0.591E-05
trial: gam= 1.30326 g(F)= 0.156E-02 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.263E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116067009885E+03 -0.25602E-03 -0.10746E-01 640 0.172E+00 0.788E-02
DAV: 2 -0.116067160485E+03 -0.15060E-03 -0.19011E-03 784 0.210E-01 0.460E-02
DAV: 3 -0.116067153137E+03 0.73473E-05 -0.49843E-05 784 0.419E-02
198 F= -.11606715E+03 E0= -.11604836E+03 d E =-.400911E-03
trial-energy change: -0.000401 1 .order -0.000366 -0.000451 -0.000282
step: 0.8533(harm= 0.8533) dis= 0.01536 next Energy= -116.067355 (dE=-0.603E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116066967046E+03 0.19344E-03 -0.29765E-01 640 0.287E+00 0.129E-01
DAV: 2 -0.116067365876E+03 -0.39883E-03 -0.50504E-03 792 0.341E-01 0.763E-02
DAV: 3 -0.116067343238E+03 0.22638E-04 -0.13410E-04 840 0.679E-02 0.392E-02
DAV: 4 -0.116067345720E+03 -0.24816E-05 -0.69560E-05 736 0.485E-02
199 F= -.11606735E+03 E0= -.11604855E+03 d E =-.593494E-03
curvature: -7.94 expect dE=-0.182E-01 dE for cont linesearch -0.528E-04
ZBRENT: interpolating
opt : 0.6818 next Energy= -116.067382 (dE=-0.629E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116067314987E+03 0.28252E-04 -0.30493E-02 664 0.920E-01 0.389E-02
DAV: 2 -0.116067357063E+03 -0.42076E-04 -0.51371E-04 784 0.110E-01 0.245E-02
DAV: 3 -0.116067354519E+03 0.25432E-05 -0.13128E-05 592 0.222E-02
200 F= -.11606735E+03 E0= -.11604856E+03 d E =-.602293E-03
curvature: -5.39 expect dE=-0.774E-02 dE for cont linesearch -0.442E-05
trial: gam= 0.83232 g(F)= 0.144E-02 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.391E+00)
search vector abs. value= 0.199E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116067633154E+03 -0.27609E-03 -0.13039E-01 640 0.192E+00 0.911E-02
DAV: 2 -0.116067845691E+03 -0.21254E-03 -0.25179E-03 760 0.242E-01 0.502E-02
DAV: 3 -0.116067830466E+03 0.15225E-04 -0.63863E-05 840 0.485E-02 0.285E-02
DAV: 4 -0.116067830016E+03 0.45002E-06 -0.50748E-05 736 0.399E-02
201 F= -.11606783E+03 E0= -.11604904E+03 d E =-.475496E-03
trial-energy change: -0.000475 1 .order -0.000446 -0.000610 -0.000281
step: 0.7267(harm= 0.7267) dis= 0.01121 next Energy= -116.067921 (dE=-0.566E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116067875595E+03 -0.45129E-04 -0.95765E-02 640 0.164E+00 0.815E-02
DAV: 2 -0.116068032147E+03 -0.15655E-03 -0.18702E-03 768 0.209E-01 0.442E-02
DAV: 3 -0.116068021189E+03 0.10958E-04 -0.50054E-05 800 0.441E-02 0.249E-02
DAV: 4 -0.116068021664E+03 -0.47495E-06 -0.40024E-05 760 0.352E-02
202 F= -.11606802E+03 E0= -.11604923E+03 d E =-.667144E-03
curvature: -4.64 expect dE=-0.380E-02 dE for cont linesearch -0.563E-05
trial: gam= 0.56110 g(F)= 0.820E-03 g(S)= 0.000E+00 ort = 0.155E-03 (trialstep = 0.458E+00)
search vector abs. value= 0.726E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116068278918E+03 -0.25773E-03 -0.65270E-02 656 0.136E+00 0.597E-02
DAV: 2 -0.116068377548E+03 -0.98630E-04 -0.11627E-03 768 0.165E-01 0.354E-02
DAV: 3 -0.116068372102E+03 0.54460E-05 -0.31687E-05 712 0.325E-02
203 F= -.11606837E+03 E0= -.11604958E+03 d E =-.350438E-03
trial-energy change: -0.000350 1 .order -0.000335 -0.000416 -0.000254
step: 1.1789(harm= 1.1789) dis= 0.01073 next Energy= -116.068557 (dE=-0.535E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116068331619E+03 0.45929E-04 -0.15880E-01 640 0.213E+00 0.920E-02
DAV: 2 -0.116068566726E+03 -0.23511E-03 -0.27539E-03 760 0.254E-01 0.547E-02
DAV: 3 -0.116068553758E+03 0.12968E-04 -0.77417E-05 832 0.492E-02 0.288E-02
DAV: 4 -0.116068552234E+03 0.15237E-05 -0.31038E-05 688 0.337E-02
204 F= -.11606855E+03 E0= -.11604976E+03 d E =-.530570E-03
curvature: -4.72 expect dE=-0.645E-02 dE for cont linesearch -0.901E-05
trial: gam= 2.03103 g(F)= 0.137E-02 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.142E+00)
search vector abs. value= 0.308E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116068672787E+03 -0.11903E-03 -0.25828E-02 672 0.853E-01 0.379E-02
DAV: 2 -0.116068711677E+03 -0.38890E-04 -0.45094E-04 760 0.101E-01 0.219E-02
DAV: 3 -0.116068710321E+03 0.13564E-05 -0.97078E-06 576 0.187E-02
205 F= -.11606871E+03 E0= -.11604992E+03 d E =-.158087E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000158 1 .order -0.000149 -0.000160 -0.000137
step: 0.5675(harm= 0.9978) dis= 0.01074 next Energy= -116.069115 (dE=-0.563E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116068643272E+03 0.68405E-04 -0.22942E-01 640 0.254E+00 0.109E-01
DAV: 2 -0.116068978780E+03 -0.33551E-03 -0.38911E-03 736 0.297E-01 0.648E-02
DAV: 3 -0.116068962885E+03 0.15894E-04 -0.93929E-05 864 0.551E-02 0.347E-02
DAV: 4 -0.116068962319E+03 0.56621E-06 -0.54991E-05 760 0.427E-02
206 F= -.11606896E+03 E0= -.11605017E+03 d E =-.410085E-03
curvature: -10.19 expect dE=-0.113E-01 dE for cont linesearch -0.683E-07
trial: gam= 0.28907 g(F)= 0.111E-02 g(S)= 0.000E+00 ort =-0.144E-04 (trialstep = 0.227E+00)
search vector abs. value= 0.368E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069161897E+03 -0.19901E-03 -0.83740E-03 672 0.496E-01 0.275E-02
DAV: 2 -0.116069179226E+03 -0.17329E-04 -0.22594E-04 856 0.753E-02 0.182E-02
DAV: 3 -0.116069176566E+03 0.26602E-05 -0.82943E-06 568 0.196E-02
207 F= -.11606918E+03 E0= -.11605038E+03 d E =-.214247E-03
trial-energy change: -0.000214 1 .order -0.000210 -0.000251 -0.000169
step: 0.6972(harm= 0.6972) dis= 0.00411 next Energy= -116.069347 (dE=-0.385E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069257430E+03 -0.78204E-04 -0.34828E-02 656 0.101E+00 0.537E-02
DAV: 2 -0.116069319487E+03 -0.62057E-04 -0.83793E-04 864 0.146E-01 0.352E-02
DAV: 3 -0.116069309124E+03 0.10363E-04 -0.31420E-05 784 0.354E-02 0.209E-02
DAV: 4 -0.116069308827E+03 0.29677E-06 -0.43070E-05 728 0.363E-02
208 F= -.11606931E+03 E0= -.11605052E+03 d E =-.346508E-03
curvature: -1.16 expect dE=-0.928E-03 dE for cont linesearch -0.153E-04
ZBRENT: interpolating
opt : 0.5898 next Energy= -116.069321 (dE=-0.358E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069313621E+03 -0.44972E-05 -0.17959E-03 720 0.229E-01 0.111E-02
DAV: 2 -0.116069315654E+03 -0.20326E-05 -0.31847E-05 712 0.293E-02
209 F= -.11606932E+03 E0= -.11605052E+03 d E =-.353334E-03
curvature: -0.90 expect dE=-0.457E-03 dE for cont linesearch -0.220E-06
trial: gam= 0.51842 g(F)= 0.510E-03 g(S)= 0.000E+00 ort = 0.301E-04 (trialstep = 0.300E+00)
search vector abs. value= 0.153E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069436785E+03 -0.12316E-03 -0.73629E-03 672 0.466E-01 0.211E-02
DAV: 2 -0.116069449023E+03 -0.12238E-04 -0.15652E-04 824 0.618E-02 0.120E-02
DAV: 3 -0.116069447725E+03 0.12975E-05 -0.50052E-06 552 0.141E-02
210 F= -.11606945E+03 E0= -.11605066E+03 d E =-.132072E-03
trial-energy change: -0.000132 1 .order -0.000133 -0.000158 -0.000109
step: 0.9667(harm= 0.9667) dis= 0.00337 next Energy= -116.069570 (dE=-0.254E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069516964E+03 -0.67941E-04 -0.36080E-02 656 0.103E+00 0.491E-02
DAV: 2 -0.116069569654E+03 -0.52690E-04 -0.71746E-04 840 0.132E-01 0.286E-02
DAV: 3 -0.116069563322E+03 0.63317E-05 -0.27746E-05 768 0.314E-02
211 F= -.11606956E+03 E0= -.11605077E+03 d E =-.247669E-03
curvature: -1.41 expect dE=-0.698E-03 dE for cont linesearch -0.281E-07
trial: gam= 0.98850 g(F)= 0.497E-03 g(S)= 0.000E+00 ort =-0.553E-05 (trialstep = 0.334E+00)
search vector abs. value= 0.198E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069672503E+03 -0.10285E-03 -0.11527E-02 688 0.586E-01 0.271E-02
DAV: 2 -0.116069690625E+03 -0.18122E-04 -0.24000E-04 848 0.758E-02 0.171E-02
DAV: 3 -0.116069688840E+03 0.17854E-05 -0.83187E-06 568 0.180E-02
212 F= -.11606969E+03 E0= -.11605090E+03 d E =-.125517E-03
trial-energy change: -0.000126 1 .order -0.000124 -0.000164 -0.000085
step: 0.6903(harm= 0.6903) dis= 0.00267 next Energy= -116.069733 (dE=-0.169E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069712281E+03 -0.21656E-04 -0.13036E-02 656 0.622E-01 0.276E-02
DAV: 2 -0.116069733612E+03 -0.21331E-04 -0.26892E-04 856 0.796E-02 0.172E-02
DAV: 3 -0.116069731782E+03 0.18293E-05 -0.66068E-06 560 0.162E-02
213 F= -.11606973E+03 E0= -.11605094E+03 d E =-.168460E-03
curvature: -1.39 expect dE=-0.491E-03 dE for cont linesearch -0.409E-07
trial: gam= 0.69438 g(F)= 0.353E-03 g(S)= 0.000E+00 ort =-0.763E-05 (trialstep = 0.406E+00)
search vector abs. value= 0.130E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069829152E+03 -0.95540E-04 -0.11195E-02 656 0.577E-01 0.275E-02
DAV: 2 -0.116069850001E+03 -0.20850E-04 -0.25468E-04 832 0.781E-02 0.162E-02
DAV: 3 -0.116069847677E+03 0.23242E-05 -0.87970E-06 576 0.198E-02
214 F= -.11606985E+03 E0= -.11605106E+03 d E =-.115895E-03
trial-energy change: -0.000116 1 .order -0.000115 -0.000141 -0.000089
step: 1.0954(harm= 1.0954) dis= 0.00338 next Energy= -116.069922 (dE=-0.190E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116069863899E+03 -0.13897E-04 -0.32394E-02 656 0.981E-01 0.467E-02
DAV: 2 -0.116069924508E+03 -0.60609E-04 -0.73641E-04 832 0.133E-01 0.272E-02
DAV: 3 -0.116069918100E+03 0.64078E-05 -0.20266E-05 648 0.293E-02
215 F= -.11606992E+03 E0= -.11605113E+03 d E =-.186317E-03
curvature: -2.04 expect dE=-0.631E-03 dE for cont linesearch -0.167E-07
trial: gam= 0.82498 g(F)= 0.309E-03 g(S)= 0.000E+00 ort =-0.326E-05 (trialstep = 0.544E+00)
search vector abs. value= 0.119E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070001177E+03 -0.76669E-04 -0.19884E-02 656 0.760E-01 0.340E-02
DAV: 2 -0.116070034363E+03 -0.33186E-04 -0.40718E-04 848 0.987E-02 0.203E-02
DAV: 3 -0.116070031774E+03 0.25884E-05 -0.88221E-06 576 0.180E-02
216 F= -.11607003E+03 E0= -.11605124E+03 d E =-.113675E-03
trial-energy change: -0.000114 1 .order -0.000115 -0.000167 -0.000064
step: 0.8823(harm= 0.8823) dis= 0.00262 next Energy= -116.070053 (dE=-0.135E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070038973E+03 -0.46098E-05 -0.75926E-03 672 0.469E-01 0.208E-02
DAV: 2 -0.116070051176E+03 -0.12204E-04 -0.14573E-04 880 0.586E-02 0.123E-02
DAV: 3 -0.116070050292E+03 0.88398E-06 -0.27813E-06 568 0.104E-02
217 F= -.11607005E+03 E0= -.11605126E+03 d E =-.132193E-03
curvature: -1.71 expect dE=-0.906E-03 dE for cont linesearch -0.629E-09
trial: gam= 1.67146 g(F)= 0.530E-03 g(S)= 0.000E+00 ort =-0.661E-06 (trialstep = 0.189E+00)
search vector abs. value= 0.384E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070134231E+03 -0.83055E-04 -0.66909E-03 672 0.438E-01 0.189E-02
DAV: 2 -0.116070144592E+03 -0.10361E-04 -0.12315E-04 768 0.526E-02 0.112E-02
DAV: 3 -0.116070144121E+03 0.47124E-06 -0.32784E-06 496 0.118E-02
218 F= -.11607014E+03 E0= -.11605135E+03 d E =-.938284E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000094 1 .order -0.000093 -0.000100 -0.000086
step: 0.7550(harm= 1.3720) dis= 0.00406 next Energy= -116.070413 (dE=-0.363E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070253091E+03 -0.10850E-03 -0.60734E-02 640 0.132E+00 0.560E-02
DAV: 2 -0.116070349270E+03 -0.96179E-04 -0.11491E-03 760 0.161E-01 0.334E-02
DAV: 3 -0.116070343807E+03 0.54625E-05 -0.31447E-05 760 0.332E-02
219 F= -.11607034E+03 E0= -.11605155E+03 d E =-.293515E-03
curvature: -3.63 expect dE=-0.117E-02 dE for cont linesearch -0.528E-04
ZBRENT: increasing intervall
opt : 1.8874 next Energy= -116.070363 (dE=-0.312E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070014415E+03 0.33486E-03 -0.24225E-01 640 0.264E+00 0.113E-01
DAV: 2 -0.116070393842E+03 -0.37943E-03 -0.45405E-03 760 0.320E-01 0.670E-02
DAV: 3 -0.116070372074E+03 0.21768E-04 -0.13342E-04 872 0.668E-02 0.370E-02
DAV: 4 -0.116070370405E+03 0.16693E-05 -0.59984E-05 744 0.464E-02
220 F= -.11607037E+03 E0= -.11605158E+03 d E =-.320113E-03
curvature: -1.30 expect dE=-0.177E-02 dE for cont linesearch -0.269E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.2713 next Energy= -116.070405 (dE=-0.355E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070313245E+03 0.58830E-04 -0.71753E-02 640 0.144E+00 0.578E-02
DAV: 2 -0.116070427213E+03 -0.11397E-03 -0.13595E-03 768 0.176E-01 0.362E-02
DAV: 3 -0.116070419866E+03 0.73469E-05 -0.41729E-05 784 0.364E-02
221 F= -.11607042E+03 E0= -.11605163E+03 d E =-.369574E-03
curvature: -2.95 expect dE=-0.174E-02 dE for cont linesearch -0.320E-05
trial: gam= 0.98397 g(F)= 0.590E-03 g(S)= 0.000E+00 ort = 0.646E-04 (trialstep = 0.351E+00)
search vector abs. value= 0.444E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070530695E+03 -0.10348E-03 -0.30918E-02 656 0.944E-01 0.382E-02
DAV: 2 -0.116070593160E+03 -0.62465E-04 -0.70544E-04 840 0.126E-01 0.231E-02
DAV: 3 -0.116070589193E+03 0.39676E-05 -0.10695E-05 608 0.220E-02
222 F= -.11607059E+03 E0= -.11605180E+03 d E =-.169327E-03
trial-energy change: -0.000169 1 .order -0.000175 -0.000229 -0.000122
step: 0.7468(harm= 0.7468) dis= 0.00430 next Energy= -116.070664 (dE=-0.244E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070595087E+03 -0.19272E-05 -0.38065E-02 672 0.105E+00 0.465E-02
DAV: 2 -0.116070659747E+03 -0.64659E-04 -0.77666E-04 848 0.133E-01 0.263E-02
DAV: 3 -0.116070655892E+03 0.38550E-05 -0.12100E-05 624 0.221E-02
223 F= -.11607066E+03 E0= -.11605186E+03 d E =-.236026E-03
curvature: -2.54 expect dE=-0.132E-02 dE for cont linesearch -0.250E-06
trial: gam= 0.94445 g(F)= 0.522E-03 g(S)= 0.000E+00 ort = 0.209E-04 (trialstep = 0.422E+00)
search vector abs. value= 0.452E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070782689E+03 -0.12294E-03 -0.40459E-02 640 0.107E+00 0.469E-02
DAV: 2 -0.116070843261E+03 -0.60571E-04 -0.73888E-04 760 0.130E-01 0.268E-02
DAV: 3 -0.116070840520E+03 0.27406E-05 -0.19707E-05 648 0.249E-02
224 F= -.11607084E+03 E0= -.11605205E+03 d E =-.184628E-03
trial-energy change: -0.000185 1 .order -0.000185 -0.000229 -0.000142
step: 1.1073(harm= 1.1073) dis= 0.00652 next Energy= -116.070956 (dE=-0.300E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070806633E+03 0.36627E-04 -0.10711E-01 640 0.175E+00 0.760E-02
DAV: 2 -0.116070969870E+03 -0.16324E-03 -0.19751E-03 752 0.213E-01 0.441E-02
DAV: 3 -0.116070961539E+03 0.83309E-05 -0.52984E-05 824 0.389E-02
225 F= -.11607096E+03 E0= -.11605217E+03 d E =-.305648E-03
curvature: -4.62 expect dE=-0.376E-02 dE for cont linesearch -0.241E-06
trial: gam= 1.51069 g(F)= 0.814E-03 g(S)= 0.000E+00 ort =-0.154E-04 (trialstep = 0.228E+00)
search vector abs. value= 0.111E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116071090243E+03 -0.12037E-03 -0.25677E-02 672 0.858E-01 0.404E-02
DAV: 2 -0.116071129597E+03 -0.39354E-04 -0.46762E-04 800 0.103E-01 0.232E-02
DAV: 3 -0.116071127723E+03 0.18739E-05 -0.12298E-05 552 0.215E-02
226 F= -.11607113E+03 E0= -.11605234E+03 d E =-.166184E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000166 1 .order -0.000161 -0.000180 -0.000141
step: 0.9123(harm= 1.0414) dis= 0.00852 next Energy= -116.071374 (dE=-0.412E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116070974659E+03 0.15494E-03 -0.23522E-01 640 0.260E+00 0.116E-01
DAV: 2 -0.116071367632E+03 -0.39297E-03 -0.45348E-03 792 0.320E-01 0.669E-02
DAV: 3 -0.116071349336E+03 0.18295E-04 -0.93216E-05 840 0.545E-02 0.370E-02
DAV: 4 -0.116071346252E+03 0.30845E-05 -0.57337E-05 728 0.452E-02
227 F= -.11607135E+03 E0= -.11605256E+03 d E =-.384712E-03
curvature: -7.11 expect dE=-0.741E-02 dE for cont linesearch -0.724E-05
trial: gam= 1.27727 g(F)= 0.104E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.215E+00)
search vector abs. value= 0.189E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116071489605E+03 -0.14027E-03 -0.34997E-02 664 0.991E-01 0.470E-02
DAV: 2 -0.116071543452E+03 -0.53847E-04 -0.65127E-04 768 0.123E-01 0.265E-02
DAV: 3 -0.116071541434E+03 0.20181E-05 -0.13152E-05 632 0.223E-02
228 F= -.11607154E+03 E0= -.11605275E+03 d E =-.195182E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000195 1 .order -0.000182 -0.000194 -0.000170
step: 0.8582(harm= 1.7216) dis= 0.01063 next Energy= -116.072126 (dE=-0.780E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116071381283E+03 0.16217E-03 -0.31015E-01 640 0.295E+00 0.134E-01
DAV: 2 -0.116071838353E+03 -0.45707E-03 -0.55535E-03 784 0.358E-01 0.783E-02
DAV: 3 -0.116071814601E+03 0.23752E-04 -0.11801E-04 832 0.647E-02 0.433E-02
DAV: 4 -0.116071814604E+03 -0.26321E-08 -0.10037E-04 712 0.570E-02 0.102E-02
DAV: 5 -0.116071813724E+03 0.87986E-06 -0.15558E-05 640 0.238E-02
229 F= -.11607181E+03 E0= -.11605302E+03 d E =-.467472E-03
curvature: -12.03 expect dE=-0.127E-01 dE for cont linesearch -0.722E-07
trial: gam= 0.91149 g(F)= 0.106E-02 g(S)= 0.000E+00 ort = 0.106E-04 (trialstep = 0.343E+00)
search vector abs. value= 0.167E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116072001045E+03 -0.18644E-03 -0.81264E-02 640 0.151E+00 0.707E-02
DAV: 2 -0.116072125521E+03 -0.12448E-03 -0.14702E-03 760 0.186E-01 0.402E-02
DAV: 3 -0.116072118233E+03 0.72875E-05 -0.39597E-05 776 0.391E-02
230 F= -.11607212E+03 E0= -.11605333E+03 d E =-.304509E-03
trial-energy change: -0.000305 1 .order -0.000294 -0.000366 -0.000221
step: 0.8638(harm= 0.8638) dis= 0.01018 next Energy= -116.072275 (dE=-0.461E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116072042230E+03 0.83291E-04 -0.18461E-01 640 0.227E+00 0.109E-01
DAV: 2 -0.116072308083E+03 -0.26585E-03 -0.31922E-03 760 0.274E-01 0.612E-02
DAV: 3 -0.116072292870E+03 0.15212E-04 -0.86461E-05 864 0.560E-02 0.321E-02
DAV: 4 -0.116072295117E+03 -0.22467E-05 -0.47405E-05 760 0.397E-02
231 F= -.11607230E+03 E0= -.11605351E+03 d E =-.481393E-03
curvature: -6.78 expect dE=-0.673E-02 dE for cont linesearch -0.787E-05
trial: gam= 1.10310 g(F)= 0.993E-03 g(S)= 0.000E+00 ort =-0.139E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.211E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116072427174E+03 -0.13430E-03 -0.92691E-02 640 0.160E+00 0.785E-02
DAV: 2 -0.116072565553E+03 -0.13838E-03 -0.16198E-03 760 0.191E-01 0.444E-02
DAV: 3 -0.116072560040E+03 0.55138E-05 -0.38651E-05 664 0.369E-02
232 F= -.11607256E+03 E0= -.11605377E+03 d E =-.264923E-03
trial-energy change: -0.000265 1 .order -0.000239 -0.000299 -0.000179
step: 0.8847(harm= 0.8847) dis= 0.01193 next Energy= -116.072667 (dE=-0.371E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116072383671E+03 0.18188E-03 -0.20175E-01 640 0.236E+00 0.113E-01
DAV: 2 -0.116072671621E+03 -0.28795E-03 -0.33771E-03 768 0.275E-01 0.642E-02
DAV: 3 -0.116072660127E+03 0.11494E-04 -0.82392E-05 856 0.507E-02 0.330E-02
DAV: 4 -0.116072660828E+03 -0.70108E-06 -0.40899E-05 760 0.371E-02
233 F= -.11607266E+03 E0= -.11605387E+03 d E =-.365711E-03
curvature: -11.09 expect dE=-0.142E-01 dE for cont linesearch -0.385E-04
ZBRENT: interpolating
opt : 0.6995 next Energy= -116.072686 (dE=-0.391E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116072633483E+03 0.26644E-04 -0.24636E-02 640 0.826E-01 0.376E-02
DAV: 2 -0.116072669079E+03 -0.35595E-04 -0.41028E-04 768 0.967E-02 0.226E-02
DAV: 3 -0.116072667432E+03 0.16461E-05 -0.10126E-05 624 0.187E-02
234 F= -.11607267E+03 E0= -.11605388E+03 d E =-.372315E-03
curvature: -7.21 expect dE=-0.567E-02 dE for cont linesearch -0.319E-05
trial: gam= 0.63551 g(F)= 0.786E-03 g(S)= 0.000E+00 ort = 0.965E-04 (trialstep = 0.424E+00)
search vector abs. value= 0.941E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116072854409E+03 -0.18533E-03 -0.61710E-02 640 0.131E+00 0.607E-02
DAV: 2 -0.116072945744E+03 -0.91334E-04 -0.11147E-03 768 0.161E-01 0.372E-02
DAV: 3 -0.116072937904E+03 0.78392E-05 -0.38077E-05 808 0.353E-02
235 F= -.11607294E+03 E0= -.11605415E+03 d E =-.270472E-03
trial-energy change: -0.000270 1 .order -0.000266 -0.000360 -0.000173
step: 0.8193(harm= 0.8193) dis= 0.00745 next Energy= -116.073015 (dE=-0.347E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116072963795E+03 -0.18052E-04 -0.52304E-02 640 0.120E+00 0.584E-02
DAV: 2 -0.116073034342E+03 -0.70546E-04 -0.89459E-04 792 0.145E-01 0.349E-02
DAV: 3 -0.116073027931E+03 0.64109E-05 -0.29186E-05 696 0.327E-02
236 F= -.11607303E+03 E0= -.11605424E+03 d E =-.360498E-03
curvature: -4.55 expect dE=-0.261E-02 dE for cont linesearch -0.910E-06
trial: gam= 0.80669 g(F)= 0.573E-03 g(S)= 0.000E+00 ort = 0.434E-04 (trialstep = 0.503E+00)
search vector abs. value= 0.677E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073153936E+03 -0.11959E-03 -0.70398E-02 640 0.141E+00 0.690E-02
DAV: 2 -0.116073251935E+03 -0.97999E-04 -0.11783E-03 792 0.166E-01 0.384E-02
DAV: 3 -0.116073245340E+03 0.65952E-05 -0.36570E-05 792 0.369E-02
237 F= -.11607325E+03 E0= -.11605446E+03 d E =-.217409E-03
trial-energy change: -0.000217 1 .order -0.000210 -0.000306 -0.000114
step: 0.8022(harm= 0.8022) dis= 0.00632 next Energy= -116.073272 (dE=-0.244E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073255950E+03 -0.40151E-05 -0.24538E-02 656 0.830E-01 0.426E-02
DAV: 2 -0.116073288293E+03 -0.32343E-04 -0.39549E-04 792 0.958E-02 0.234E-02
DAV: 3 -0.116073286580E+03 0.17128E-05 -0.10696E-05 632 0.206E-02
238 F= -.11607329E+03 E0= -.11605450E+03 d E =-.258649E-03
curvature: -4.47 expect dE=-0.229E-02 dE for cont linesearch -0.622E-06
trial: gam= 0.88781 g(F)= 0.512E-03 g(S)= 0.000E+00 ort = 0.307E-04 (trialstep = 0.563E+00)
search vector abs. value= 0.590E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073379024E+03 -0.90731E-04 -0.60063E-02 640 0.129E+00 0.694E-02
DAV: 2 -0.116073470393E+03 -0.91369E-04 -0.11417E-03 792 0.163E-01 0.398E-02
DAV: 3 -0.116073461330E+03 0.90629E-05 -0.33250E-05 696 0.372E-02
239 F= -.11607346E+03 E0= -.11605467E+03 d E =-.174750E-03
trial-energy change: -0.000175 1 .order -0.000175 -0.000304 -0.000047
step: 0.6672(harm= 0.6672) dis= 0.00503 next Energy= -116.073466 (dE=-0.180E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073462660E+03 0.77330E-05 -0.19102E-03 736 0.231E-01 0.152E-02
DAV: 2 -0.116073463116E+03 -0.45694E-06 -0.30125E-05 728 0.311E-02
240 F= -.11607346E+03 E0= -.11605467E+03 d E =-.176537E-03
curvature: -3.65 expect dE=-0.164E-02 dE for cont linesearch -0.446E-06
trial: gam= 0.92048 g(F)= 0.450E-03 g(S)= 0.000E+00 ort =-0.268E-04 (trialstep = 0.584E+00)
search vector abs. value= 0.540E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073586635E+03 -0.12398E-03 -0.58062E-02 640 0.126E+00 0.643E-02
DAV: 2 -0.116073663996E+03 -0.77361E-04 -0.96104E-04 760 0.148E-01 0.380E-02
DAV: 3 -0.116073659342E+03 0.46546E-05 -0.31515E-05 688 0.315E-02
241 F= -.11607366E+03 E0= -.11605487E+03 d E =-.196225E-03
trial-energy change: -0.000196 1 .order -0.000191 -0.000248 -0.000133
step: 1.2603(harm= 1.2603) dis= 0.00940 next Energy= -116.073731 (dE=-0.268E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073650987E+03 0.13009E-04 -0.77088E-02 640 0.145E+00 0.734E-02
DAV: 2 -0.116073750541E+03 -0.99554E-04 -0.12324E-03 760 0.167E-01 0.422E-02
DAV: 3 -0.116073746047E+03 0.44945E-05 -0.45710E-05 760 0.366E-02
242 F= -.11607375E+03 E0= -.11605496E+03 d E =-.282930E-03
curvature: -8.01 expect dE=-0.682E-02 dE for cont linesearch -0.138E-06
trial: gam= 1.66693 g(F)= 0.852E-03 g(S)= 0.000E+00 ort =-0.966E-05 (trialstep = 0.245E+00)
search vector abs. value= 0.158E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073881503E+03 -0.13096E-03 -0.31864E-02 640 0.926E-01 0.472E-02
DAV: 2 -0.116073919025E+03 -0.37521E-04 -0.47751E-04 744 0.107E-01 0.278E-02
DAV: 3 -0.116073916981E+03 0.20437E-05 -0.17415E-05 624 0.247E-02
243 F= -.11607392E+03 E0= -.11605513E+03 d E =-.170934E-03
trial-energy change: -0.000171 1 .order -0.000166 -0.000205 -0.000128
step: 0.6494(harm= 0.6494) dis= 0.00840 next Energy= -116.074017 (dE=-0.271E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116073909444E+03 0.95809E-05 -0.86895E-02 640 0.153E+00 0.748E-02
DAV: 2 -0.116074018559E+03 -0.10912E-03 -0.13435E-03 744 0.178E-01 0.443E-02
DAV: 3 -0.116074012379E+03 0.61803E-05 -0.41373E-05 752 0.361E-02
244 F= -.11607401E+03 E0= -.11605522E+03 d E =-.266332E-03
curvature: -6.15 expect dE=-0.422E-02 dE for cont linesearch -0.249E-05
trial: gam= 0.93270 g(F)= 0.685E-03 g(S)= 0.000E+00 ort =-0.800E-04 (trialstep = 0.326E+00)
search vector abs. value= 0.143E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116074157401E+03 -0.13884E-03 -0.38947E-02 640 0.101E+00 0.527E-02
DAV: 2 -0.116074196374E+03 -0.38973E-04 -0.52836E-04 768 0.109E-01 0.320E-02
DAV: 3 -0.116074193818E+03 0.25557E-05 -0.19504E-05 616 0.275E-02
245 F= -.11607419E+03 E0= -.11605541E+03 d E =-.181439E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000181 1 .order -0.000178 -0.000199 -0.000156
step: 1.3050(harm= 1.5138) dis= 0.01638 next Energy= -116.074475 (dE=-0.462E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116074074501E+03 0.12187E-03 -0.35460E-01 640 0.304E+00 0.155E-01
DAV: 2 -0.116074459092E+03 -0.38459E-03 -0.50245E-03 752 0.339E-01 0.946E-02
DAV: 3 -0.116074427559E+03 0.31533E-04 -0.18132E-04 808 0.802E-02 0.431E-02
DAV: 4 -0.116074431489E+03 -0.39305E-05 -0.83521E-05 744 0.494E-02
246 F= -.11607443E+03 E0= -.11605564E+03 d E =-.419111E-03
curvature: -17.18 expect dE=-0.186E-01 dE for cont linesearch -0.163E-04
trial: gam= 1.35287 g(F)= 0.108E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.277E+00)
search vector abs. value= 0.269E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116074607195E+03 -0.17964E-03 -0.46615E-02 640 0.108E+00 0.587E-02
DAV: 2 -0.116074656251E+03 -0.49056E-04 -0.62985E-04 784 0.118E-01 0.368E-02
DAV: 3 -0.116074652464E+03 0.37872E-05 -0.24418E-05 608 0.319E-02
247 F= -.11607465E+03 E0= -.11605586E+03 d E =-.220974E-03
trial-energy change: -0.000221 1 .order -0.000206 -0.000256 -0.000156
step: 0.7105(harm= 0.7105) dis= 0.01239 next Energy= -116.074760 (dE=-0.329E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116074641077E+03 0.15174E-04 -0.11236E-01 640 0.167E+00 0.892E-02
DAV: 2 -0.116074753991E+03 -0.11291E-03 -0.14408E-03 784 0.179E-01 0.559E-02
DAV: 3 -0.116074743838E+03 0.10152E-04 -0.54643E-05 752 0.443E-02 0.203E-02
DAV: 4 -0.116074744139E+03 -0.30037E-06 -0.13487E-05 576 0.214E-02
248 F= -.11607474E+03 E0= -.11605596E+03 d E =-.312649E-03
curvature: -10.34 expect dE=-0.144E-01 dE for cont linesearch -0.119E-04
trial: gam= 1.45223 g(F)= 0.140E-02 g(S)= 0.000E+00 ort =-0.176E-03 (trialstep = 0.170E+00)
search vector abs. value= 0.577E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116074895005E+03 -0.15117E-03 -0.37881E-02 640 0.962E-01 0.512E-02
DAV: 2 -0.116074930400E+03 -0.35394E-04 -0.44980E-04 752 0.100E-01 0.316E-02
DAV: 3 -0.116074928523E+03 0.18768E-05 -0.17552E-05 600 0.257E-02
249 F= -.11607493E+03 E0= -.11605614E+03 d E =-.184384E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000184 1 .order -0.000181 -0.000194 -0.000168
step: 0.6793(harm= 1.2680) dis= 0.01752 next Energy= -116.075467 (dE=-0.722E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116075007886E+03 -0.77487E-04 -0.33908E-01 640 0.288E+00 0.152E-01
DAV: 2 -0.116075311498E+03 -0.30361E-03 -0.39185E-03 720 0.295E-01 0.941E-02
DAV: 3 -0.116075285384E+03 0.26114E-04 -0.16629E-04 824 0.720E-02 0.320E-02
DAV: 4 -0.116075287828E+03 -0.24444E-05 -0.35918E-05 760 0.308E-02
250 F= -.11607529E+03 E0= -.11605650E+03 d E =-.543690E-03
curvature: -22.88 expect dE=-0.263E-01 dE for cont linesearch -0.361E-04
ZBRENT: extrapolating
opt : 0.9036 next Energy= -116.075322 (dE=-0.578E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116075300683E+03 -0.15299E-04 -0.66330E-02 640 0.127E+00 0.682E-02
DAV: 2 -0.116075363576E+03 -0.62893E-04 -0.79627E-04 736 0.133E-01 0.421E-02
DAV: 3 -0.116075359617E+03 0.39595E-05 -0.31899E-05 672 0.341E-02
251 F= -.11607536E+03 E0= -.11605657E+03 d E =-.615478E-03
curvature: -21.46 expect dE=-0.306E-01 dE for cont linesearch -0.139E-04
trial: gam= 0.51938 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.193E-03 (trialstep = 0.317E+00)
search vector abs. value= 0.172E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116075619217E+03 -0.25564E-03 -0.53175E-02 640 0.119E+00 0.584E-02
DAV: 2 -0.116075692884E+03 -0.73667E-04 -0.88830E-04 856 0.148E-01 0.382E-02
DAV: 3 -0.116075685968E+03 0.69163E-05 -0.36117E-05 680 0.388E-02
252 F= -.11607569E+03 E0= -.11605690E+03 d E =-.326351E-03
trial-energy change: -0.000326 1 .order -0.000319 -0.000483 -0.000154
step: 0.4650(harm= 0.4650) dis= 0.00646 next Energy= -116.075715 (dE=-0.355E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116075712864E+03 -0.19979E-04 -0.11541E-02 704 0.555E-01 0.294E-02
DAV: 2 -0.116075728516E+03 -0.15653E-04 -0.18535E-04 872 0.672E-02 0.191E-02
DAV: 3 -0.116075727620E+03 0.89622E-06 -0.60524E-06 560 0.174E-02
253 F= -.11607573E+03 E0= -.11605694E+03 d E =-.368003E-03
curvature: -2.62 expect dE=-0.142E-02 dE for cont linesearch -0.808E-07
trial: gam= 0.48177 g(F)= 0.543E-03 g(S)= 0.000E+00 ort = 0.230E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.456E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116075862311E+03 -0.13379E-03 -0.15264E-02 640 0.650E-01 0.350E-02
DAV: 2 -0.116075883949E+03 -0.21639E-04 -0.26574E-04 840 0.790E-02 0.214E-02
DAV: 3 -0.116075881446E+03 0.25034E-05 -0.83280E-06 576 0.202E-02
254 F= -.11607588E+03 E0= -.11605709E+03 d E =-.153826E-03
trial-energy change: -0.000154 1 .order -0.000153 -0.000192 -0.000114
step: 0.8567(harm= 0.8567) dis= 0.00615 next Energy= -116.075965 (dE=-0.237E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116075918020E+03 -0.34071E-04 -0.33100E-02 640 0.956E-01 0.520E-02
DAV: 2 -0.116075963184E+03 -0.45164E-04 -0.57006E-04 848 0.115E-01 0.314E-02
DAV: 3 -0.116075957129E+03 0.60549E-05 -0.17503E-05 592 0.289E-02
255 F= -.11607596E+03 E0= -.11605717E+03 d E =-.229509E-03
curvature: -3.52 expect dE=-0.216E-02 dE for cont linesearch -0.141E-06
trial: gam= 1.10564 g(F)= 0.614E-03 g(S)= 0.000E+00 ort =-0.135E-04 (trialstep = 0.332E+00)
search vector abs. value= 0.615E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076102208E+03 -0.13902E-03 -0.18379E-02 640 0.704E-01 0.355E-02
DAV: 2 -0.116076121607E+03 -0.19399E-04 -0.26373E-04 856 0.783E-02 0.225E-02
DAV: 3 -0.116076119855E+03 0.17517E-05 -0.11316E-05 576 0.230E-02
256 F= -.11607612E+03 E0= -.11605733E+03 d E =-.162726E-03
trial-energy change: -0.000163 1 .order -0.000163 -0.000199 -0.000126
step: 0.9105(harm= 0.9105) dis= 0.00767 next Energy= -116.076230 (dE=-0.273E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076173056E+03 -0.51449E-04 -0.56243E-02 640 0.123E+00 0.615E-02
DAV: 2 -0.116076235813E+03 -0.62757E-04 -0.83400E-04 848 0.139E-01 0.390E-02
DAV: 3 -0.116076229079E+03 0.67338E-05 -0.25153E-05 640 0.350E-02
257 F= -.11607623E+03 E0= -.11605744E+03 d E =-.271949E-03
curvature: -4.68 expect dE=-0.337E-02 dE for cont linesearch -0.793E-07
trial: gam= 1.06554 g(F)= 0.721E-03 g(S)= 0.000E+00 ort = 0.102E-04 (trialstep = 0.356E+00)
search vector abs. value= 0.773E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076389645E+03 -0.15383E-03 -0.28843E-02 640 0.881E-01 0.504E-02
DAV: 2 -0.116076423511E+03 -0.33866E-04 -0.46907E-04 824 0.108E-01 0.275E-02
DAV: 3 -0.116076420404E+03 0.31069E-05 -0.17124E-05 592 0.251E-02
258 F= -.11607642E+03 E0= -.11605763E+03 d E =-.191326E-03
trial-energy change: -0.000191 1 .order -0.000191 -0.000261 -0.000121
step: 0.6667(harm= 0.6667) dis= 0.00628 next Energy= -116.076473 (dE=-0.244E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076448063E+03 -0.24552E-04 -0.21790E-02 640 0.764E-01 0.443E-02
DAV: 2 -0.116076473973E+03 -0.25910E-04 -0.33532E-04 800 0.900E-02 0.242E-02
DAV: 3 -0.116076472154E+03 0.18198E-05 -0.10439E-05 568 0.198E-02
259 F= -.11607647E+03 E0= -.11605768E+03 d E =-.243075E-03
curvature: -3.52 expect dE=-0.204E-02 dE for cont linesearch -0.360E-07
trial: gam= 0.83472 g(F)= 0.579E-03 g(S)= 0.000E+00 ort =-0.889E-05 (trialstep = 0.418E+00)
search vector abs. value= 0.595E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076611598E+03 -0.13762E-03 -0.30184E-02 640 0.906E-01 0.478E-02
DAV: 2 -0.116076653281E+03 -0.41683E-04 -0.52952E-04 840 0.111E-01 0.279E-02
DAV: 3 -0.116076650118E+03 0.31631E-05 -0.19316E-05 560 0.264E-02
260 F= -.11607665E+03 E0= -.11605786E+03 d E =-.177964E-03
trial-energy change: -0.000178 1 .order -0.000176 -0.000239 -0.000112
step: 0.7885(harm= 0.7885) dis= 0.00654 next Energy= -116.076697 (dE=-0.225E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076673542E+03 -0.20261E-04 -0.23485E-02 640 0.798E-01 0.433E-02
DAV: 2 -0.116076704703E+03 -0.31161E-04 -0.40321E-04 864 0.966E-02 0.251E-02
DAV: 3 -0.116076702381E+03 0.23220E-05 -0.12897E-05 568 0.217E-02
261 F= -.11607670E+03 E0= -.11605791E+03 d E =-.230228E-03
curvature: -4.11 expect dE=-0.228E-02 dE for cont linesearch -0.121E-08
trial: gam= 0.88596 g(F)= 0.554E-03 g(S)= 0.000E+00 ort =-0.132E-05 (trialstep = 0.492E+00)
search vector abs. value= 0.522E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076847717E+03 -0.14301E-03 -0.42379E-02 640 0.109E+00 0.579E-02
DAV: 2 -0.116076905532E+03 -0.57815E-04 -0.76393E-04 768 0.135E-01 0.324E-02
DAV: 3 -0.116076900646E+03 0.48861E-05 -0.21070E-05 656 0.306E-02
262 F= -.11607690E+03 E0= -.11605811E+03 d E =-.198265E-03
trial-energy change: -0.000198 1 .order -0.000200 -0.000272 -0.000127
step: 0.9214(harm= 0.9214) dis= 0.00716 next Energy= -116.076957 (dE=-0.255E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116076910642E+03 -0.51102E-05 -0.31677E-02 640 0.943E-01 0.507E-02
DAV: 2 -0.116076949540E+03 -0.38897E-04 -0.54266E-04 784 0.114E-01 0.275E-02
DAV: 3 -0.116076946631E+03 0.29091E-05 -0.15748E-05 656 0.260E-02
263 F= -.11607695E+03 E0= -.11605816E+03 d E =-.244249E-03
curvature: -4.35 expect dE=-0.367E-02 dE for cont linesearch -0.284E-06
trial: gam= 1.55847 g(F)= 0.843E-03 g(S)= 0.000E+00 ort =-0.185E-04 (trialstep = 0.224E+00)
search vector abs. value= 0.135E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077078309E+03 -0.12877E-03 -0.20785E-02 640 0.756E-01 0.387E-02
DAV: 2 -0.116077102662E+03 -0.24353E-04 -0.33300E-04 744 0.884E-02 0.231E-02
DAV: 3 -0.116077100443E+03 0.22191E-05 -0.12893E-05 648 0.231E-02
264 F= -.11607710E+03 E0= -.11605831E+03 d E =-.153812E-03
trial-energy change: -0.000154 1 .order -0.000155 -0.000183 -0.000127
step: 0.7396(harm= 0.7396) dis= 0.00926 next Energy= -116.077248 (dE=-0.301E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077120104E+03 -0.17442E-04 -0.11098E-01 640 0.175E+00 0.879E-02
DAV: 2 -0.116077259731E+03 -0.13963E-03 -0.18372E-03 752 0.207E-01 0.529E-02
DAV: 3 -0.116077247200E+03 0.12531E-04 -0.68278E-05 872 0.517E-02 0.279E-02
DAV: 4 -0.116077248999E+03 -0.17991E-05 -0.40592E-05 768 0.365E-02
265 F= -.11607725E+03 E0= -.11605846E+03 d E =-.302368E-03
curvature: -6.11 expect dE=-0.448E-02 dE for cont linesearch -0.302E-05
trial: gam= 0.75029 g(F)= 0.733E-03 g(S)= 0.000E+00 ort =-0.815E-04 (trialstep = 0.327E+00)
search vector abs. value= 0.819E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077387070E+03 -0.13987E-03 -0.24755E-02 640 0.816E-01 0.461E-02
DAV: 2 -0.116077423677E+03 -0.36607E-04 -0.48377E-04 832 0.107E-01 0.262E-02
DAV: 3 -0.116077420693E+03 0.29845E-05 -0.16811E-05 576 0.250E-02
266 F= -.11607742E+03 E0= -.11605863E+03 d E =-.171694E-03
trial-energy change: -0.000172 1 .order -0.000166 -0.000220 -0.000113
step: 0.6722(harm= 0.6722) dis= 0.00655 next Energy= -116.077475 (dE=-0.226E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077438099E+03 -0.14422E-04 -0.26990E-02 640 0.852E-01 0.483E-02
DAV: 2 -0.116077474611E+03 -0.36512E-04 -0.48811E-04 848 0.108E-01 0.273E-02
DAV: 3 -0.116077471359E+03 0.32523E-05 -0.17007E-05 576 0.248E-02
267 F= -.11607747E+03 E0= -.11605868E+03 d E =-.222360E-03
curvature: -4.10 expect dE=-0.287E-02 dE for cont linesearch -0.852E-06
trial: gam= 1.00389 g(F)= 0.701E-03 g(S)= 0.000E+00 ort =-0.413E-04 (trialstep = 0.366E+00)
search vector abs. value= 0.887E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077623622E+03 -0.14901E-03 -0.36653E-02 640 0.993E-01 0.517E-02
DAV: 2 -0.116077669871E+03 -0.46249E-04 -0.60767E-04 768 0.117E-01 0.293E-02
DAV: 3 -0.116077668320E+03 0.15506E-05 -0.30080E-05 728 0.276E-02
268 F= -.11607767E+03 E0= -.11605888E+03 d E =-.196961E-03
trial-energy change: -0.000197 1 .order -0.000189 -0.000241 -0.000137
step: 0.8497(harm= 0.8497) dis= 0.00861 next Energy= -116.077752 (dE=-0.280E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077706321E+03 -0.36450E-04 -0.64211E-02 640 0.131E+00 0.700E-02
DAV: 2 -0.116077784898E+03 -0.78576E-04 -0.10474E-03 744 0.153E-01 0.396E-02
DAV: 3 -0.116077781647E+03 0.32501E-05 -0.54824E-05 784 0.373E-02
269 F= -.11607778E+03 E0= -.11605899E+03 d E =-.310289E-03
curvature: -5.71 expect dE=-0.449E-02 dE for cont linesearch -0.224E-06
trial: gam= 1.00745 g(F)= 0.786E-03 g(S)= 0.000E+00 ort = 0.187E-04 (trialstep = 0.418E+00)
search vector abs. value= 0.983E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077977465E+03 -0.19257E-03 -0.62197E-02 640 0.132E+00 0.731E-02
DAV: 2 -0.116078064372E+03 -0.86907E-04 -0.11586E-03 840 0.164E-01 0.392E-02
DAV: 3 -0.116078056542E+03 0.78301E-05 -0.30340E-05 648 0.351E-02
270 F= -.11607806E+03 E0= -.11605927E+03 d E =-.274894E-03
trial-energy change: -0.000275 1 .order -0.000268 -0.000336 -0.000200
step: 1.0295(harm= 1.0295) dis= 0.01085 next Energy= -116.078196 (dE=-0.414E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116077997035E+03 0.67337E-04 -0.13278E-01 640 0.193E+00 0.104E-01
DAV: 2 -0.116078184339E+03 -0.18730E-03 -0.24887E-03 832 0.239E-01 0.544E-02
DAV: 3 -0.116078168162E+03 0.16176E-04 -0.61945E-05 816 0.491E-02 0.306E-02
DAV: 4 -0.116078166869E+03 0.12934E-05 -0.59510E-05 680 0.487E-02
271 F= -.11607817E+03 E0= -.11605938E+03 d E =-.385221E-03
curvature: -6.29 expect dE=-0.910E-02 dE for cont linesearch -0.298E-04
ZBRENT: interpolating
opt : 0.8391 next Energy= -116.078187 (dE=-0.406E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116078153302E+03 0.14861E-04 -0.12766E-02 640 0.600E-01 0.298E-02
DAV: 2 -0.116078171647E+03 -0.18346E-04 -0.22782E-04 800 0.730E-02 0.169E-02
DAV: 3 -0.116078170474E+03 0.11738E-05 -0.67845E-06 568 0.161E-02
272 F= -.11607817E+03 E0= -.11605938E+03 d E =-.388826E-03
curvature: -4.33 expect dE=-0.365E-02 dE for cont linesearch -0.223E-05
trial: gam= 1.18680 g(F)= 0.842E-03 g(S)= 0.000E+00 ort = 0.711E-04 (trialstep = 0.332E+00)
search vector abs. value= 0.149E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116078347733E+03 -0.17609E-03 -0.51080E-02 640 0.118E+00 0.604E-02
DAV: 2 -0.116078419709E+03 -0.71976E-04 -0.95831E-04 776 0.148E-01 0.370E-02
DAV: 3 -0.116078411848E+03 0.78606E-05 -0.30825E-05 704 0.366E-02
273 F= -.11607841E+03 E0= -.11605962E+03 d E =-.241375E-03
trial-energy change: -0.000241 1 .order -0.000242 -0.000308 -0.000176
step: 0.7776(harm= 0.7776) dis= 0.00998 next Energy= -116.078531 (dE=-0.360E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116078423371E+03 -0.36621E-05 -0.90150E-02 640 0.157E+00 0.842E-02
DAV: 2 -0.116078530047E+03 -0.10668E-03 -0.16155E-03 792 0.194E-01 0.486E-02
DAV: 3 -0.116078520545E+03 0.95016E-05 -0.55789E-05 800 0.462E-02
274 F= -.11607852E+03 E0= -.11605973E+03 d E =-.350072E-03
curvature: -6.23 expect dE=-0.378E-02 dE for cont linesearch -0.220E-06
trial: gam= 0.84644 g(F)= 0.607E-03 g(S)= 0.000E+00 ort =-0.229E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.112E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116078646293E+03 -0.11625E-03 -0.57664E-02 640 0.125E+00 0.648E-02
DAV: 2 -0.116078709835E+03 -0.63542E-04 -0.92334E-04 848 0.147E-01 0.381E-02
DAV: 3 -0.116078706894E+03 0.29406E-05 -0.40035E-05 784 0.347E-02
275 F= -.11607871E+03 E0= -.11605992E+03 d E =-.186349E-03
trial-energy change: -0.000186 1 .order -0.000182 -0.000247 -0.000117
step: 0.8011(harm= 0.8011) dis= 0.00893 next Energy= -116.078756 (dE=-0.235E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116078715236E+03 -0.54010E-05 -0.47206E-02 640 0.113E+00 0.590E-02
DAV: 2 -0.116078770881E+03 -0.55645E-04 -0.75587E-04 848 0.131E-01 0.353E-02
DAV: 3 -0.116078767230E+03 0.36512E-05 -0.22389E-05 664 0.286E-02
276 F= -.11607877E+03 E0= -.11605998E+03 d E =-.246684E-03
curvature: -7.65 expect dE=-0.750E-02 dE for cont linesearch -0.329E-06
trial: gam= 1.41337 g(F)= 0.981E-03 g(S)= 0.000E+00 ort = 0.220E-04 (trialstep = 0.238E+00)
search vector abs. value= 0.234E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116078935110E+03 -0.16423E-03 -0.38848E-02 640 0.103E+00 0.537E-02
DAV: 2 -0.116078985305E+03 -0.50194E-04 -0.63037E-04 776 0.120E-01 0.307E-02
DAV: 3 -0.116078983518E+03 0.17869E-05 -0.20881E-05 568 0.261E-02
277 F= -.11607898E+03 E0= -.11606019E+03 d E =-.216288E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000216 1 .order -0.000212 -0.000241 -0.000182
step: 0.9512(harm= 0.9820) dis= 0.01524 next Energy= -116.079264 (dE=-0.497E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116078843144E+03 0.14216E-03 -0.35173E-01 640 0.311E+00 0.159E-01
DAV: 2 -0.116079301858E+03 -0.45871E-03 -0.57132E-03 720 0.361E-01 0.915E-02
DAV: 3 -0.116079270474E+03 0.31384E-04 -0.17730E-04 776 0.727E-02 0.439E-02
DAV: 4 -0.116079268937E+03 0.15365E-05 -0.62137E-05 752 0.470E-02
278 F= -.11607927E+03 E0= -.11606048E+03 d E =-.501707E-03
curvature: -11.35 expect dE=-0.112E-01 dE for cont linesearch -0.422E-05
trial: gam= 1.14834 g(F)= 0.984E-03 g(S)= 0.000E+00 ort =-0.933E-04 (trialstep = 0.282E+00)
search vector abs. value= 0.317E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116079424308E+03 -0.15383E-03 -0.67720E-02 640 0.135E+00 0.701E-02
DAV: 2 -0.116079503237E+03 -0.78929E-04 -0.10372E-03 736 0.153E-01 0.416E-02
DAV: 3 -0.116079500057E+03 0.31802E-05 -0.29783E-05 680 0.310E-02
279 F= -.11607950E+03 E0= -.11606071E+03 d E =-.231120E-03
trial-energy change: -0.000231 1 .order -0.000214 -0.000247 -0.000181
step: 1.0515(harm= 1.0515) dis= 0.01959 next Energy= -116.079730 (dE=-0.461E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116079099473E+03 0.40376E-03 -0.50160E-01 640 0.367E+00 0.187E-01
DAV: 2 -0.116079667910E+03 -0.56844E-03 -0.74882E-03 736 0.413E-01 0.112E-01
DAV: 3 -0.116079637593E+03 0.30317E-04 -0.23502E-04 840 0.835E-02 0.535E-02
DAV: 4 -0.116079641367E+03 -0.37742E-05 -0.91982E-05 736 0.522E-02
280 F= -.11607964E+03 E0= -.11606085E+03 d E =-.372430E-03
curvature: -19.00 expect dE=-0.505E-01 dE for cont linesearch -0.130E-03
ZBRENT: interpolating
opt : 0.7282 next Energy= -116.079716 (dE=-0.448E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116079580881E+03 0.56712E-04 -0.88115E-02 640 0.154E+00 0.762E-02
DAV: 2 -0.116079679735E+03 -0.98855E-04 -0.12691E-03 728 0.170E-01 0.470E-02
DAV: 3 -0.116079675096E+03 0.46395E-05 -0.38171E-05 632 0.343E-02
281 F= -.11607968E+03 E0= -.11606088E+03 d E =-.406159E-03
curvature: -11.02 expect dE=-0.138E-01 dE for cont linesearch -0.567E-05
trial: gam= 1.17091 g(F)= 0.125E-02 g(S)= 0.000E+00 ort = 0.128E-03 (trialstep = 0.261E+00)
search vector abs. value= 0.450E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116079884435E+03 -0.20470E-03 -0.89247E-02 640 0.156E+00 0.771E-02
DAV: 2 -0.116079996336E+03 -0.11190E-03 -0.14258E-03 744 0.181E-01 0.475E-02
DAV: 3 -0.116079985975E+03 0.10361E-04 -0.48625E-05 744 0.446E-02 0.246E-02
DAV: 4 -0.116079987661E+03 -0.16858E-05 -0.32848E-05 624 0.325E-02
282 F= -.11607999E+03 E0= -.11606120E+03 d E =-.312565E-03
trial-energy change: -0.000313 1 .order -0.000294 -0.000366 -0.000221
step: 0.6600(harm= 0.6600) dis= 0.01456 next Energy= -116.080138 (dE=-0.463E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116080021507E+03 -0.35532E-04 -0.20696E-01 640 0.237E+00 0.120E-01
DAV: 2 -0.116080281268E+03 -0.25976E-03 -0.33471E-03 744 0.276E-01 0.727E-02
DAV: 3 -0.116080258488E+03 0.22781E-04 -0.11148E-04 856 0.674E-02 0.383E-02
DAV: 4 -0.116080261357E+03 -0.28689E-05 -0.79683E-05 736 0.506E-02
283 F= -.11608026E+03 E0= -.11606147E+03 d E =-.586261E-03
curvature: -10.59 expect dE=-0.619E-02 dE for cont linesearch -0.732E-05
ZBRENT: extrapolating
opt : 0.7648 next Energy= -116.080271 (dE=-0.595E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116080272842E+03 -0.14354E-04 -0.14572E-02 640 0.629E-01 0.343E-02
DAV: 2 -0.116080293585E+03 -0.20743E-04 -0.27193E-04 776 0.789E-02 0.203E-02
DAV: 3 -0.116080291878E+03 0.17074E-05 -0.81790E-06 576 0.202E-02
284 F= -.11608029E+03 E0= -.11606150E+03 d E =-.616782E-03
curvature: -13.37 expect dE=-0.101E-01 dE for cont linesearch -0.191E-04
ZBRENT: increasing intervall
opt : 0.9744 next Energy= -116.080361 (dE=-0.686E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116080248652E+03 0.44933E-04 -0.56370E-02 640 0.124E+00 0.626E-02
DAV: 2 -0.116080313343E+03 -0.64691E-04 -0.87257E-04 728 0.141E-01 0.370E-02
DAV: 3 -0.116080308973E+03 0.43700E-05 -0.26243E-05 752 0.319E-02
285 F= -.11608031E+03 E0= -.11606152E+03 d E =-.633877E-03
curvature: -48.48 expect dE=-0.629E-01 dE for cont linesearch -0.485E-05
trial: gam= 1.25998 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.671E-04 (trialstep = 0.250E+00)
search vector abs. value= 0.725E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116080393161E+03 -0.79817E-04 -0.13982E-01 640 0.197E+00 0.986E-02
DAV: 2 -0.116080570749E+03 -0.17759E-03 -0.22703E-03 728 0.228E-01 0.563E-02
DAV: 3 -0.116080561957E+03 0.87919E-05 -0.59401E-05 720 0.462E-02
286 F= -.11608056E+03 E0= -.11606177E+03 d E =-.252984E-03
trial-energy change: -0.000253 1 .order -0.000251 -0.000304 -0.000198
step: 0.7166(harm= 0.7166) dis= 0.02004 next Energy= -116.080744 (dE=-0.435E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116080187909E+03 0.38284E-03 -0.48492E-01 640 0.366E+00 0.183E-01
DAV: 2 -0.116080805680E+03 -0.61777E-03 -0.78692E-03 736 0.424E-01 0.105E-01
DAV: 3 -0.116080770849E+03 0.34830E-04 -0.20665E-04 824 0.870E-02 0.556E-02
DAV: 4 -0.116080775553E+03 -0.47036E-05 -0.15136E-04 744 0.723E-02 0.128E-02
DAV: 5 -0.116080774078E+03 0.14750E-05 -0.27607E-05 808 0.312E-02
287 F= -.11608077E+03 E0= -.11606198E+03 d E =-.465105E-03
curvature: -21.44 expect dE=-0.408E-01 dE for cont linesearch -0.108E-05
trial: gam= 1.16304 g(F)= 0.190E-02 g(S)= 0.000E+00 ort = 0.603E-04 (trialstep = 0.249E+00)
search vector abs. value= 0.100E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116080983901E+03 -0.20835E-03 -0.18200E-01 640 0.223E+00 0.112E-01
DAV: 2 -0.116081214522E+03 -0.23062E-03 -0.29349E-03 720 0.258E-01 0.646E-02
DAV: 3 -0.116081204929E+03 0.95926E-05 -0.83747E-05 832 0.506E-02
288 F= -.11608120E+03 E0= -.11606241E+03 d E =-.430851E-03
trial-energy change: -0.000431 1 .order -0.000417 -0.000491 -0.000344
step: 0.8289(harm= 0.8289) dis= 0.02710 next Energy= -116.081592 (dE=-0.818E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116080594618E+03 0.61990E-03 -0.98303E-01 640 0.520E+00 0.263E-01
DAV: 2 -0.116081791727E+03 -0.11971E-02 -0.15474E-02 696 0.592E-01 0.151E-01
DAV: 3 -0.116081734783E+03 0.56945E-04 -0.46517E-04 840 0.117E-01 0.745E-02
DAV: 4 -0.116081739234E+03 -0.44514E-05 -0.18663E-04 720 0.805E-02 0.136E-02
DAV: 5 -0.116081739673E+03 -0.43911E-06 -0.35040E-05 816 0.328E-02
289 F= -.11608174E+03 E0= -.11606295E+03 d E =-.965595E-03
curvature: -21.04 expect dE=-0.339E-01 dE for cont linesearch -0.272E-04
ZBRENT: extrapolating
opt : 1.0335 next Energy= -116.081776 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116081628056E+03 0.11118E-03 -0.12307E-01 640 0.184E+00 0.928E-02
DAV: 2 -0.116081787127E+03 -0.15907E-03 -0.19935E-03 760 0.212E-01 0.530E-02
DAV: 3 -0.116081781488E+03 0.56386E-05 -0.54600E-05 792 0.418E-02
290 F= -.11608178E+03 E0= -.11606299E+03 d E =-.100741E-02
curvature: -28.47 expect dE=-0.714E-01 dE for cont linesearch -0.174E-05
trial: gam= 1.46296 g(F)= 0.251E-02 g(S)= 0.000E+00 ort =-0.782E-04 (trialstep = 0.188E+00)
search vector abs. value= 0.217E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116081947716E+03 -0.16059E-03 -0.21473E-01 640 0.242E+00 0.122E-01
DAV: 2 -0.116082197166E+03 -0.24945E-03 -0.32567E-03 728 0.273E-01 0.716E-02
DAV: 3 -0.116082188021E+03 0.91450E-05 -0.10647E-04 848 0.556E-02 0.336E-02
DAV: 4 -0.116082192035E+03 -0.40139E-05 -0.36644E-05 656 0.356E-02
291 F= -.11608219E+03 E0= -.11606340E+03 d E =-.410547E-03
trial-energy change: -0.000411 1 .order -0.000366 -0.000449 -0.000284
step: 0.2819(harm= 0.5101) dis= 0.01351 next Energy= -116.082269 (dE=-0.487E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116082282468E+03 -0.94447E-04 -0.55094E-02 640 0.122E+00 0.624E-02
DAV: 2 -0.116082351533E+03 -0.69065E-04 -0.88258E-04 776 0.142E-01 0.364E-02
DAV: 3 -0.116082349656E+03 0.18769E-05 -0.24699E-05 640 0.283E-02
292 F= -.11608235E+03 E0= -.11606356E+03 d E =-.568168E-03
curvature: -11.53 expect dE=-0.146E-01 dE for cont linesearch -0.116E-03
ZBRENT: increasing intervall
opt : 0.4705 next Energy= -116.082622 (dE=-0.841E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116082325084E+03 0.26449E-04 -0.21748E-01 640 0.243E+00 0.122E-01
DAV: 2 -0.116082580378E+03 -0.25529E-03 -0.33279E-03 768 0.276E-01 0.720E-02
DAV: 3 -0.116082569893E+03 0.10486E-04 -0.10617E-04 856 0.556E-02 0.342E-02
DAV: 4 -0.116082572143E+03 -0.22506E-05 -0.38814E-05 704 0.363E-02
293 F= -.11608257E+03 E0= -.11606378E+03 d E =-.790655E-03
curvature: -27.01 expect dE=-0.333E-01 dE for cont linesearch -0.341E-04
ZBRENT: increasing intervall
opt : 0.8476 next Energy= -116.082409 (dE=-0.628E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116081617114E+03 0.95278E-03 -0.87726E-01 640 0.488E+00 0.245E-01
DAV: 2 -0.116082693709E+03 -0.10766E-02 -0.13836E-02 736 0.562E-01 0.145E-01
DAV: 3 -0.116082632228E+03 0.61481E-04 -0.41044E-04 848 0.112E-01 0.708E-02
DAV: 4 -0.116082639591E+03 -0.73631E-05 -0.18898E-04 752 0.775E-02 0.143E-02
DAV: 5 -0.116082638549E+03 0.10424E-05 -0.32213E-05 784 0.332E-02
294 F= -.11608264E+03 E0= -.11606384E+03 d E =-.857061E-03
curvature: 129.08 expect dE= 0.393E+00 dE for cont linesearch 0.130E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6696 next Energy= -116.082680 (dE=-0.899E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116082451344E+03 0.18825E-03 -0.19500E-01 640 0.230E+00 0.115E-01
DAV: 2 -0.116082684103E+03 -0.23276E-03 -0.29715E-03 744 0.261E-01 0.688E-02
DAV: 3 -0.116082673815E+03 0.10287E-04 -0.91802E-05 760 0.523E-02 0.318E-02
DAV: 4 -0.116082678243E+03 -0.44272E-05 -0.35319E-05 688 0.339E-02
295 F= -.11608268E+03 E0= -.11606388E+03 d E =-.896755E-03
curvature: -41.25 expect dE=-0.745E-01 dE for cont linesearch -0.421E-04
ZBRENT: interpolating
opt : 0.7589 next Energy= -116.082659 (dE=-0.878E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116082627012E+03 0.46804E-04 -0.48741E-02 640 0.115E+00 0.562E-02
DAV: 2 -0.116082684063E+03 -0.57051E-04 -0.73289E-04 768 0.129E-01 0.342E-02
DAV: 3 -0.116082680313E+03 0.37497E-05 -0.22125E-05 624 0.264E-02
296 F= -.11608268E+03 E0= -.11606389E+03 d E =-.898825E-03
curvature: -20.32 expect dE=-0.485E-01 dE for cont linesearch -0.208E-05
trial: gam= 0.97955 g(F)= 0.239E-02 g(S)= 0.000E+00 ort =-0.149E-03 (trialstep = 0.302E+00)
search vector abs. value= 0.210E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116082653553E+03 0.30510E-04 -0.53493E-01 640 0.381E+00 0.193E-01
DAV: 2 -0.116083275200E+03 -0.62165E-03 -0.80467E-03 680 0.426E-01 0.115E-01
DAV: 3 -0.116083230155E+03 0.45045E-04 -0.23842E-04 848 0.968E-02 0.575E-02
DAV: 4 -0.116083237149E+03 -0.69945E-05 -0.16431E-04 776 0.730E-02 0.143E-02
DAV: 5 -0.116083233648E+03 0.35014E-05 -0.28057E-05 792 0.320E-02
297 F= -.11608323E+03 E0= -.11606444E+03 d E =-.553335E-03
trial-energy change: -0.000553 1 .order -0.000544 -0.000676 -0.000412
step: 0.7727(harm= 0.7727) dis= 0.03631 next Energy= -116.083545 (dE=-0.865E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116082124177E+03 0.11130E-02 -0.13065E+00 640 0.595E+00 0.301E-01
DAV: 2 -0.116083692912E+03 -0.15687E-02 -0.20066E-02 696 0.674E-01 0.180E-01
DAV: 3 -0.116083568586E+03 0.12433E-03 -0.60298E-04 848 0.156E-01 0.917E-02
DAV: 4 -0.116083585944E+03 -0.17358E-04 -0.42866E-04 784 0.118E-01 0.237E-02
DAV: 5 -0.116083576062E+03 0.98816E-05 -0.82334E-05 800 0.559E-02
298 F= -.11608358E+03 E0= -.11606478E+03 d E =-.895749E-03
curvature: -36.23 expect dE=-0.743E-01 dE for cont linesearch -0.802E-07
trial: gam= 0.71474 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.216E-04 (trialstep = 0.396E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116083603676E+03 -0.17732E-04 -0.45274E-01 640 0.348E+00 0.182E-01
DAV: 2 -0.116084130792E+03 -0.52712E-03 -0.69137E-03 760 0.396E-01 0.110E-01
DAV: 3 -0.116084089626E+03 0.41166E-04 -0.22872E-04 824 0.980E-02 0.540E-02
DAV: 4 -0.116084098281E+03 -0.86549E-05 -0.11857E-04 752 0.621E-02 0.126E-02
DAV: 5 -0.116084097668E+03 0.61324E-06 -0.23878E-05 744 0.311E-02
299 F= -.11608410E+03 E0= -.11606530E+03 d E =-.521605E-03
trial-energy change: -0.000522 1 .order -0.000504 -0.000818 -0.000191
step: 0.5166(harm= 0.5166) dis= 0.01732 next Energy= -116.084109 (dE=-0.533E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084083077E+03 0.15204E-04 -0.41918E-02 640 0.106E+00 0.552E-02
DAV: 2 -0.116084133458E+03 -0.50381E-04 -0.63667E-04 800 0.120E-01 0.334E-02
DAV: 3 -0.116084131263E+03 0.21950E-05 -0.20028E-05 640 0.304E-02
300 F= -.11608413E+03 E0= -.11606534E+03 d E =-.555200E-03
curvature: -13.68 expect dE=-0.126E-01 dE for cont linesearch -0.178E-07
trial: gam= 0.47569 g(F)= 0.924E-03 g(S)= 0.000E+00 ort =-0.119E-04 (trialstep = 0.420E+00)
search vector abs. value= 0.257E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084314245E+03 -0.18079E-03 -0.11620E-01 640 0.175E+00 0.940E-02
DAV: 2 -0.116084432857E+03 -0.11861E-03 -0.16877E-03 776 0.198E-01 0.558E-02
DAV: 3 -0.116084424766E+03 0.80915E-05 -0.73209E-05 808 0.464E-02
301 F= -.11608442E+03 E0= -.11606563E+03 d E =-.293503E-03
trial-energy change: -0.000294 1 .order -0.000278 -0.000386 -0.000171
step: 0.7556(harm= 0.7556) dis= 0.01199 next Energy= -116.084478 (dE=-0.347E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084445464E+03 -0.12607E-04 -0.73715E-02 640 0.140E+00 0.777E-02
DAV: 2 -0.116084519531E+03 -0.74067E-04 -0.10450E-03 784 0.155E-01 0.459E-02
DAV: 3 -0.116084515015E+03 0.45164E-05 -0.44052E-05 720 0.367E-02
302 F= -.11608452E+03 E0= -.11606572E+03 d E =-.383752E-03
curvature: -10.56 expect dE=-0.652E-02 dE for cont linesearch -0.467E-06
trial: gam= 0.59010 g(F)= 0.617E-03 g(S)= 0.000E+00 ort = 0.337E-04 (trialstep = 0.487E+00)
search vector abs. value= 0.959E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084631712E+03 -0.11218E-03 -0.60425E-02 656 0.128E+00 0.699E-02
DAV: 2 -0.116084706200E+03 -0.74488E-04 -0.95250E-04 808 0.150E-01 0.416E-02
DAV: 3 -0.116084699820E+03 0.63804E-05 -0.38610E-05 680 0.342E-02
303 F= -.11608470E+03 E0= -.11606590E+03 d E =-.184805E-03
trial-energy change: -0.000185 1 .order -0.000172 -0.000310 -0.000033
step: 0.5453(harm= 0.5453) dis= 0.00505 next Energy= -116.084689 (dE=-0.174E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084702729E+03 0.34715E-05 -0.80750E-04 720 0.149E-01 0.106E-02
DAV: 2 -0.116084703904E+03 -0.11755E-05 -0.11004E-05 640 0.169E-02
304 F= -.11608470E+03 E0= -.11606591E+03 d E =-.188890E-03
curvature: -4.11 expect dE=-0.111E-02 dE for cont linesearch -0.642E-08
trial: gam= 0.51692 g(F)= 0.271E-03 g(S)= 0.000E+00 ort = 0.387E-05 (trialstep = 0.499E+00)
search vector abs. value= 0.284E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084780341E+03 -0.77612E-04 -0.19959E-02 640 0.743E-01 0.406E-02
DAV: 2 -0.116084807397E+03 -0.27056E-04 -0.34163E-04 792 0.899E-02 0.244E-02
DAV: 3 -0.116084804796E+03 0.26010E-05 -0.11248E-05 552 0.221E-02
305 F= -.11608480E+03 E0= -.11606601E+03 d E =-.100892E-03
trial-energy change: -0.000101 1 .order -0.000098 -0.000136 -0.000060
step: 0.8880(harm= 0.8880) dis= 0.00416 next Energy= -116.084825 (dE=-0.121E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084813466E+03 -0.60694E-05 -0.11950E-02 672 0.576E-01 0.316E-02
DAV: 2 -0.116084829112E+03 -0.15646E-04 -0.19764E-04 808 0.680E-02 0.185E-02
DAV: 3 -0.116084827971E+03 0.11408E-05 -0.60676E-06 592 0.163E-02
306 F= -.11608483E+03 E0= -.11606603E+03 d E =-.124067E-03
curvature: -4.61 expect dE=-0.154E-02 dE for cont linesearch -0.375E-07
trial: gam= 1.22809 g(F)= 0.333E-03 g(S)= 0.000E+00 ort =-0.480E-05 (trialstep = 0.356E+00)
search vector abs. value= 0.460E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084895408E+03 -0.66296E-04 -0.18683E-02 640 0.723E-01 0.371E-02
DAV: 2 -0.116084920839E+03 -0.25431E-04 -0.31812E-04 808 0.862E-02 0.220E-02
DAV: 3 -0.116084918634E+03 0.22046E-05 -0.81456E-06 592 0.184E-02
307 F= -.11608492E+03 E0= -.11606612E+03 d E =-.906628E-04
trial-energy change: -0.000091 1 .order -0.000091 -0.000116 -0.000065
step: 0.8002(harm= 0.8002) dis= 0.00452 next Energy= -116.084959 (dE=-0.131E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116084921119E+03 -0.27979E-06 -0.29046E-02 640 0.902E-01 0.464E-02
DAV: 2 -0.116084959481E+03 -0.38362E-04 -0.49016E-04 840 0.107E-01 0.272E-02
DAV: 3 -0.116084955988E+03 0.34928E-05 -0.11704E-05 592 0.223E-02
308 F= -.11608496E+03 E0= -.11606616E+03 d E =-.128017E-03
curvature: -5.63 expect dE=-0.182E-02 dE for cont linesearch -0.453E-07
trial: gam= 0.92586 g(F)= 0.324E-03 g(S)= 0.000E+00 ort =-0.609E-05 (trialstep = 0.445E+00)
search vector abs. value= 0.426E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085033797E+03 -0.74316E-04 -0.28043E-02 640 0.889E-01 0.446E-02
DAV: 2 -0.116085070257E+03 -0.36460E-04 -0.48313E-04 824 0.106E-01 0.264E-02
DAV: 3 -0.116085068379E+03 0.18782E-05 -0.14429E-05 544 0.226E-02
309 F= -.11608507E+03 E0= -.11606627E+03 d E =-.112391E-03
trial-energy change: -0.000112 1 .order -0.000111 -0.000142 -0.000080
step: 1.0284(harm= 1.0284) dis= 0.00526 next Energy= -116.085120 (dE=-0.164E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085058952E+03 0.11305E-04 -0.48420E-02 640 0.117E+00 0.585E-02
DAV: 2 -0.116085122548E+03 -0.63596E-04 -0.82579E-04 824 0.138E-01 0.348E-02
DAV: 3 -0.116085119003E+03 0.35448E-05 -0.24597E-05 632 0.289E-02
310 F= -.11608512E+03 E0= -.11606632E+03 d E =-.163015E-03
curvature: -6.87 expect dE=-0.410E-02 dE for cont linesearch -0.202E-06
trial: gam= 1.80803 g(F)= 0.597E-03 g(S)= 0.000E+00 ort =-0.112E-04 (trialstep = 0.165E+00)
search vector abs. value= 0.145E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085192060E+03 -0.69512E-04 -0.12928E-02 640 0.605E-01 0.314E-02
DAV: 2 -0.116085208039E+03 -0.15978E-04 -0.21492E-04 784 0.706E-02 0.181E-02
DAV: 3 -0.116085207888E+03 0.15105E-06 -0.89185E-06 576 0.167E-02
311 F= -.11608521E+03 E0= -.11606641E+03 d E =-.888843E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000089 1 .order -0.000086 -0.000095 -0.000077
step: 0.6604(harm= 0.8612) dis= 0.00601 next Energy= -116.085368 (dE=-0.249E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085203981E+03 0.40571E-05 -0.11829E-01 640 0.183E+00 0.903E-02
DAV: 2 -0.116085365582E+03 -0.16160E-03 -0.20599E-03 752 0.218E-01 0.531E-02
DAV: 3 -0.116085357707E+03 0.78746E-05 -0.71719E-05 848 0.480E-02
312 F= -.11608536E+03 E0= -.11606656E+03 d E =-.238704E-03
curvature: -9.90 expect dE=-0.373E-02 dE for cont linesearch -0.507E-05
ZBRENT: extrapolating
opt : 0.7726 next Energy= -116.085363 (dE=-0.244E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085362352E+03 0.32303E-05 -0.58141E-03 736 0.407E-01 0.238E-02
DAV: 2 -0.116085367564E+03 -0.52124E-05 -0.89427E-05 824 0.469E-02
313 F= -.11608537E+03 E0= -.11606657E+03 d E =-.248561E-03
curvature: -9.42 expect dE=-0.438E-02 dE for cont linesearch -0.179E-06
trial: gam= 0.65589 g(F)= 0.464E-03 g(S)= 0.000E+00 ort = 0.166E-04 (trialstep = 0.287E+00)
search vector abs. value= 0.671E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085452866E+03 -0.90514E-04 -0.21866E-02 640 0.791E-01 0.418E-02
DAV: 2 -0.116085485422E+03 -0.32556E-04 -0.40528E-04 816 0.966E-02 0.249E-02
DAV: 3 -0.116085482733E+03 0.26892E-05 -0.10590E-05 608 0.218E-02
314 F= -.11608548E+03 E0= -.11606669E+03 d E =-.115168E-03
trial-energy change: -0.000115 1 .order -0.000112 -0.000136 -0.000088
step: 0.8016(harm= 0.8016) dis= 0.00466 next Energy= -116.085558 (dE=-0.191E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085452400E+03 0.33021E-04 -0.70252E-02 640 0.142E+00 0.686E-02
DAV: 2 -0.116085555652E+03 -0.10325E-03 -0.12957E-03 824 0.173E-01 0.396E-02
DAV: 3 -0.116085548753E+03 0.68991E-05 -0.31795E-05 696 0.341E-02
315 F= -.11608555E+03 E0= -.11606675E+03 d E =-.181189E-03
curvature: -5.66 expect dE=-0.302E-02 dE for cont linesearch -0.161E-05
trial: gam= 1.33687 g(F)= 0.534E-03 g(S)= 0.000E+00 ort =-0.437E-04 (trialstep = 0.211E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085610040E+03 -0.54387E-04 -0.22118E-02 648 0.795E-01 0.385E-02
DAV: 2 -0.116085638265E+03 -0.28225E-04 -0.37063E-04 760 0.919E-02 0.224E-02
DAV: 3 -0.116085636935E+03 0.13305E-05 -0.11455E-05 648 0.207E-02
316 F= -.11608564E+03 E0= -.11606684E+03 d E =-.881814E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000088 1 .order -0.000089 -0.000100 -0.000077
step: 0.8427(harm= 0.9188) dis= 0.00642 next Energy= -116.085767 (dE=-0.218E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085482785E+03 0.15548E-03 -0.20264E-01 640 0.240E+00 0.112E-01
DAV: 2 -0.116085773667E+03 -0.29088E-03 -0.35405E-03 728 0.283E-01 0.670E-02
DAV: 3 -0.116085754276E+03 0.19391E-04 -0.98336E-05 864 0.604E-02 0.362E-02
DAV: 4 -0.116085755694E+03 -0.14179E-05 -0.69530E-05 744 0.497E-02
317 F= -.11608576E+03 E0= -.11606696E+03 d E =-.206940E-03
curvature: -11.86 expect dE=-0.834E-02 dE for cont linesearch -0.191E-04
ZBRENT: interpolating
opt : 0.6668 next Energy= -116.085768 (dE=-0.219E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085726175E+03 0.28101E-04 -0.15470E-02 640 0.665E-01 0.288E-02
DAV: 2 -0.116085747348E+03 -0.21174E-04 -0.25210E-04 704 0.757E-02 0.184E-02
DAV: 3 -0.116085745824E+03 0.15240E-05 -0.72784E-06 552 0.164E-02
318 F= -.11608575E+03 E0= -.11606695E+03 d E =-.197071E-03
curvature: -7.73 expect dE=-0.406E-02 dE for cont linesearch -0.835E-05
ZBRENT: interpolating
opt : 0.7461 next Energy= -116.085750 (dE=-0.202E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085748400E+03 -0.10518E-05 -0.33081E-03 712 0.307E-01 0.136E-02
DAV: 2 -0.116085753879E+03 -0.54786E-05 -0.64313E-05 768 0.386E-02
319 F= -.11608575E+03 E0= -.11606696E+03 d E =-.205125E-03
curvature: -4.25 expect dE=-0.241E-02 dE for cont linesearch -0.127E-06
trial: gam= 0.61543 g(F)= 0.567E-03 g(S)= 0.000E+00 ort = 0.192E-04 (trialstep = 0.318E+00)
search vector abs. value= 0.529E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116085838569E+03 -0.90169E-04 -0.26062E-02 672 0.869E-01 0.452E-02
DAV: 2 -0.116085889066E+03 -0.50497E-04 -0.59600E-04 832 0.116E-01 0.259E-02
DAV: 3 -0.116085885600E+03 0.34665E-05 -0.10219E-05 560 0.196E-02
320 F= -.11608589E+03 E0= -.11606709E+03 d E =-.131721E-03
trial-energy change: -0.000132 1 .order -0.000128 -0.000184 -0.000072
step: 0.5227(harm= 0.5227) dis= 0.00238 next Energy= -116.085905 (dE=-0.151E-03)
reached required accuracy - stopping structural energy minimisation