Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 424 ions
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 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.646294451197E+04 0.64629E+04 -0.51840E+05 1704 0.107E+03
DAV: 2 -0.191265514310E+04 -0.83756E+04 -0.81228E+04 2070 0.272E+02
DAV: 3 -0.269765374379E+04 -0.78500E+03 -0.78060E+03 2049 0.889E+01
DAV: 4 -0.271472336705E+04 -0.17070E+02 -0.17020E+02 2067 0.140E+01
DAV: 5 -0.271520202927E+04 -0.47866E+00 -0.47817E+00 2103 0.216E+00 0.115E+02
DAV: 6 -0.244572564752E+04 0.26948E+03 -0.93449E+02 1887 0.300E+01 0.558E+01
DAV: 7 -0.243244336045E+04 0.13282E+02 -0.55167E+01 2175 0.753E+00 0.249E+01
DAV: 8 -0.242883858973E+04 0.36048E+01 -0.91128E+00 2067 0.390E+00 0.972E+00
DAV: 9 -0.242835665656E+04 0.48193E+00 -0.19103E+00 2058 0.178E+00 0.190E+00
DAV: 10 -0.242844407678E+04 -0.87420E-01 -0.35018E-01 2085 0.758E-01 0.119E+00
DAV: 11 -0.242846401988E+04 -0.19943E-01 -0.64332E-02 2031 0.387E-01 0.681E-01
DAV: 12 -0.242847635655E+04 -0.12337E-01 -0.59064E-02 2157 0.341E-01 0.459E-01
DAV: 13 -0.242847608833E+04 0.26822E-03 -0.49283E-02 2148 0.211E-01 0.213E-01
DAV: 14 -0.242847518245E+04 0.90588E-03 -0.61187E-03 2049 0.130E-01 0.190E-01
DAV: 15 -0.242847432791E+04 0.85454E-03 -0.36000E-03 2076 0.963E-02 0.109E-01
DAV: 16 -0.242847381181E+04 0.51610E-03 -0.20608E-03 2202 0.701E-02 0.728E-02
DAV: 17 -0.242847341550E+04 0.39632E-03 -0.53204E-04 2067 0.645E-02 0.523E-02
DAV: 18 -0.242847341272E+04 0.27737E-05 -0.72692E-04 2049 0.334E-02 0.305E-02
DAV: 19 -0.242847340446E+04 0.82615E-05 -0.64946E-05 2013 0.109E-02
1 F= -.24284734E+04 E0= -.24284818E+04 d E =-.242847E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.324E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.324E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242828174054E+04 0.19167E+00 -0.35684E+01 1716 0.727E+00 0.257E+00
DAV: 2 -0.242836235695E+04 -0.80616E-01 -0.13522E+00 2067 0.133E+00 0.115E+00
DAV: 3 -0.242833320035E+04 0.29157E-01 -0.79357E-02 2085 0.442E-01 0.669E-01
DAV: 4 -0.242832137751E+04 0.11823E-01 -0.45606E-02 2040 0.369E-01 0.310E-01
DAV: 5 -0.242831748109E+04 0.38964E-02 -0.23923E-02 2040 0.238E-01 0.256E-01
DAV: 6 -0.242831441082E+04 0.30703E-02 -0.75039E-03 2076 0.138E-01 0.282E-01
DAV: 7 -0.242831650868E+04 -0.20979E-02 -0.16164E-03 2049 0.605E-02 0.270E-01
DAV: 8 -0.242831803704E+04 -0.15284E-02 -0.14469E-03 2481 0.791E-02 0.235E-01
DAV: 9 -0.242832072072E+04 -0.26837E-02 -0.35100E-03 2508 0.162E-01 0.186E-01
DAV: 10 -0.242832712056E+04 -0.63998E-02 -0.64064E-03 2490 0.263E-01 0.266E-01
DAV: 11 -0.242832806307E+04 -0.94251E-03 -0.10448E-02 1914 0.955E-02 0.337E-01
DAV: 12 -0.242832830992E+04 -0.24684E-03 -0.17019E-04 2265 0.137E-02 0.346E-01
DAV: 13 -0.242832899608E+04 -0.68617E-03 -0.14544E-05 1653 0.193E-02 0.347E-01
DAV: 14 -0.242832637838E+04 0.26177E-02 -0.52494E-03 2112 0.162E-01 0.622E-01
DAV: 15 -0.242833269623E+04 -0.63179E-02 -0.67893E-03 1959 0.110E-01 0.866E-01
DAV: 16 -0.242833210559E+04 0.59064E-03 -0.93947E-04 1932 0.361E-02 0.886E-01
DAV: 17 -0.242833279943E+04 -0.69384E-03 -0.94329E-05 2112 0.134E-02 0.933E-01
DAV: 18 -0.242834907904E+04 -0.16280E-01 -0.15884E-02 1950 0.159E-01 0.147E+00
DAV: 19 -0.242835938543E+04 -0.10306E-01 -0.71499E-03 2022 0.974E-02 0.176E+00
DAV: 20 -0.242836235875E+04 -0.29733E-02 -0.37129E-04 2094 0.241E-02 0.182E+00
DAV: 21 -0.242838046748E+04 -0.18109E-01 -0.72852E-03 2004 0.116E-01 0.213E+00
DAV: 22 -0.242838686217E+04 -0.63947E-02 -0.24509E-03 2004 0.580E-02 0.227E+00
DAV: 23 -0.242839427341E+04 -0.74112E-02 -0.87383E-04 2283 0.471E-02 0.237E+00
DAV: 24 -0.242835094844E+04 0.43325E-01 -0.33010E-02 2211 0.268E-01 0.167E+00
DAV: 25 -0.242833843087E+04 0.12518E-01 -0.21627E-02 1995 0.176E-01 0.124E+00
DAV: 26 -0.242831781185E+04 0.20619E-01 -0.43735E-02 2157 0.340E-01 0.550E-01
DAV: 27 -0.242831786527E+04 -0.53426E-04 -0.15992E-02 1950 0.139E-01 0.361E-01
DAV: 28 -0.242831796969E+04 -0.10442E-03 -0.22524E-04 2085 0.150E-02 0.359E-01
DAV: 29 -0.242831799061E+04 -0.20915E-04 -0.35790E-06 1293 0.229E-03 0.359E-01
DAV: 30 -0.242831799558E+04 -0.49722E-05 -0.57286E-07 1068 0.835E-04
2 F= -.24283180E+04 E0= -.24283332E+04 d E =0.155409E+00
trial-energy change: 0.155409 1 .order 0.153072 -0.324326 0.630470
step: 0.3364(harm= 0.3397) dis= 0.00703 next Energy= -2428.527868 (dE=-0.545E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242850952283E+04 -0.19153E+00 -0.15696E+01 1704 0.482E+00 0.174E+00
DAV: 2 -0.242854566972E+04 -0.36147E-01 -0.58690E-01 2067 0.883E-01 0.784E-01
DAV: 3 -0.242853429069E+04 0.11379E-01 -0.43526E-02 2085 0.298E-01 0.453E-01
DAV: 4 -0.242853022393E+04 0.40668E-02 -0.22055E-02 2076 0.218E-01 0.236E-01
DAV: 5 -0.242852896638E+04 0.12576E-02 -0.85160E-03 2049 0.133E-01 0.118E-01
DAV: 6 -0.242852858861E+04 0.37777E-03 -0.26787E-03 2058 0.925E-02 0.898E-02
DAV: 7 -0.242852841848E+04 0.17012E-03 -0.58145E-04 2067 0.439E-02 0.637E-02
DAV: 8 -0.242852824626E+04 0.17223E-03 -0.93270E-05 2058 0.334E-02 0.320E-02
DAV: 9 -0.242852814036E+04 0.10589E-03 -0.14976E-04 2283 0.441E-02 0.147E-02
DAV: 10 -0.242852814694E+04 -0.65747E-05 -0.28393E-04 2049 0.272E-02 0.205E-02
DAV: 11 -0.242852814813E+04 -0.11918E-05 -0.63239E-05 1878 0.947E-03
3 F= -.24285281E+04 E0= -.24285370E+04 d E =-.547437E-01
curvature: -0.17 expect dE=-0.114E-01 dE for cont linesearch -0.402E-06
trial: gam= 0.20498 g(F)= 0.674E-01 g(S)= 0.000E+00 ort = 0.876E-03 (trialstep = 0.867E+00)
search vector abs. value= 0.813E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853414380E+04 -0.59969E-02 -0.75477E+00 1704 0.335E+00 0.933E-01
DAV: 2 -0.242854840313E+04 -0.14259E-01 -0.21282E-01 2067 0.515E-01 0.421E-01
DAV: 3 -0.242854532300E+04 0.30801E-02 -0.13322E-02 2121 0.142E-01 0.249E-01
DAV: 4 -0.242854456713E+04 0.75587E-03 -0.71835E-03 2049 0.924E-02 0.144E-01
DAV: 5 -0.242854426881E+04 0.29833E-03 -0.20716E-03 2094 0.558E-02 0.537E-02
DAV: 6 -0.242854426294E+04 0.58693E-05 -0.46693E-04 2049 0.333E-02 0.375E-02
DAV: 7 -0.242854425372E+04 0.92135E-05 -0.12524E-04 2049 0.157E-02 0.254E-02
DAV: 8 -0.242854424100E+04 0.12724E-04 -0.19758E-05 1419 0.839E-03 0.144E-02
DAV: 9 -0.242854423149E+04 0.95042E-05 -0.15977E-05 1545 0.106E-02
4 F= -.24285442E+04 E0= -.24285537E+04 d E =-.160834E-01
trial-energy change: -0.016083 1 .order -0.016254 -0.058573 0.026064
step: 0.5979(harm= 0.6002) dis= 0.00636 next Energy= -2428.548284 (dE=-0.201E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242854723657E+04 -0.29956E-02 -0.72730E-01 1704 0.104E+00 0.291E-01
DAV: 2 -0.242854864806E+04 -0.14115E-02 -0.20176E-02 2058 0.159E-01 0.129E-01
DAV: 3 -0.242854838453E+04 0.26353E-03 -0.13595E-03 2121 0.438E-02 0.773E-02
DAV: 4 -0.242854831739E+04 0.67139E-04 -0.69571E-04 2049 0.286E-02 0.453E-02
DAV: 5 -0.242854829313E+04 0.24264E-04 -0.21180E-04 2076 0.166E-02 0.165E-02
DAV: 6 -0.242854829339E+04 -0.25998E-06 -0.42521E-05 1851 0.984E-03
5 F= -.24285483E+04 E0= -.24285575E+04 d E =-.201453E-01
curvature: -0.36 expect dE=-0.164E-01 dE for cont linesearch -0.317E-06
trial: gam= 0.67035 g(F)= 0.453E-01 g(S)= 0.000E+00 ort = 0.267E-03 (trialstep = 0.804E+00)
search vector abs. value= 0.822E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242855328681E+04 -0.49937E-02 -0.59062E+00 1704 0.298E+00 0.724E-01
DAV: 2 -0.242856349820E+04 -0.10211E-01 -0.14790E-01 2049 0.431E-01 0.329E-01
DAV: 3 -0.242856173062E+04 0.17676E-02 -0.72662E-03 2094 0.104E-01 0.200E-01
DAV: 4 -0.242856123169E+04 0.49892E-03 -0.43502E-03 2067 0.754E-02 0.119E-01
DAV: 5 -0.242856103774E+04 0.19396E-03 -0.16794E-03 2067 0.448E-02 0.462E-02
DAV: 6 -0.242856103231E+04 0.54261E-05 -0.30704E-04 2040 0.259E-02 0.306E-02
DAV: 7 -0.242856102962E+04 0.26904E-05 -0.87801E-05 2022 0.130E-02
6 F= -.24285610E+04 E0= -.24285707E+04 d E =-.127362E-01
trial-energy change: -0.012736 1 .order -0.012945 -0.036616 0.010726
step: 0.6184(harm= 0.6222) dis= 0.00597 next Energy= -2428.562272 (dE=-0.140E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856182930E+04 -0.79699E-03 -0.31521E-01 1704 0.688E-01 0.164E-01
DAV: 2 -0.242856237784E+04 -0.54854E-03 -0.76875E-03 2049 0.987E-02 0.762E-02
DAV: 3 -0.242856229289E+04 0.84949E-04 -0.35680E-04 2094 0.230E-02 0.465E-02
DAV: 4 -0.242856227194E+04 0.20952E-04 -0.24433E-04 2076 0.175E-02 0.283E-02
DAV: 5 -0.242856226441E+04 0.75294E-05 -0.10725E-04 1905 0.985E-03 0.110E-02
DAV: 6 -0.242856226454E+04 -0.13264E-06 -0.14198E-05 1212 0.523E-03
7 F= -.24285623E+04 E0= -.24285719E+04 d E =-.139712E-01
curvature: -0.56 expect dE=-0.135E-01 dE for cont linesearch -0.385E-06
trial: gam= 0.52586 g(F)= 0.240E-01 g(S)= 0.000E+00 ort = 0.237E-03 (trialstep = 0.767E+00)
search vector abs. value= 0.470E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856409795E+04 -0.18335E-02 -0.28155E+00 1704 0.204E+00 0.491E-01
DAV: 2 -0.242856962865E+04 -0.55307E-02 -0.73138E-02 2058 0.304E-01 0.237E-01
DAV: 3 -0.242856878355E+04 0.84510E-03 -0.29093E-03 2139 0.716E-02 0.146E-01
DAV: 4 -0.242856852754E+04 0.25601E-03 -0.24482E-03 2076 0.535E-02 0.901E-02
DAV: 5 -0.242856841871E+04 0.10883E-03 -0.10656E-03 2094 0.349E-02 0.356E-02
DAV: 6 -0.242856841415E+04 0.45612E-05 -0.19462E-04 2049 0.196E-02 0.257E-02
DAV: 7 -0.242856840993E+04 0.42210E-05 -0.63478E-05 1977 0.108E-02
8 F= -.24285684E+04 E0= -.24285784E+04 d E =-.614539E-02
trial-energy change: -0.006145 1 .order -0.006202 -0.018538 0.006133
step: 0.5745(harm= 0.5765) dis= 0.00605 next Energy= -2428.569181 (dE=-0.692E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856889394E+04 -0.47980E-03 -0.17748E-01 1704 0.513E-01 0.121E-01
DAV: 2 -0.242856924377E+04 -0.34982E-03 -0.45890E-03 2058 0.763E-02 0.609E-02
DAV: 3 -0.242856919430E+04 0.49470E-04 -0.18208E-04 2139 0.176E-02 0.375E-02
DAV: 4 -0.242856918201E+04 0.12289E-04 -0.15966E-04 2067 0.136E-02 0.230E-02
DAV: 5 -0.242856917708E+04 0.49284E-05 -0.62243E-05 1653 0.820E-03
9 F= -.24285692E+04 E0= -.24285791E+04 d E =-.691254E-02
curvature: -0.56 expect dE=-0.864E-02 dE for cont linesearch -0.164E-06
trial: gam= 0.64173 g(F)= 0.154E-01 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.729E+00)
search vector abs. value= 0.349E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857300605E+04 -0.38240E-02 -0.17698E+00 1704 0.162E+00 0.337E-01
DAV: 2 -0.242857646009E+04 -0.34540E-02 -0.42309E-02 2049 0.229E-01 0.172E-01
DAV: 3 -0.242857606611E+04 0.39398E-03 -0.14470E-03 2103 0.485E-02 0.107E-01
DAV: 4 -0.242857595470E+04 0.11141E-03 -0.11297E-03 2058 0.384E-02 0.602E-02
DAV: 5 -0.242857591562E+04 0.39080E-04 -0.46391E-04 2103 0.219E-02 0.246E-02
DAV: 6 -0.242857591431E+04 0.13094E-05 -0.74161E-05 1995 0.120E-02
10 F= -.24285759E+04 E0= -.24285858E+04 d E =-.673723E-02
trial-energy change: -0.006737 1 .order -0.006774 -0.011273 -0.002276
step: 0.9131(harm= 0.9131) dis= 0.00740 next Energy= -2428.576239 (dE=-0.706E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857600129E+04 -0.85672E-04 -0.11321E-01 1716 0.410E-01 0.895E-02
DAV: 2 -0.242857623171E+04 -0.23042E-03 -0.27571E-03 2049 0.583E-02 0.428E-02
DAV: 3 -0.242857620707E+04 0.24643E-04 -0.83608E-05 2085 0.124E-02 0.263E-02
DAV: 4 -0.242857620021E+04 0.68571E-05 -0.73124E-05 1959 0.102E-02
11 F= -.24285762E+04 E0= -.24285860E+04 d E =-.702313E-02
curvature: -1.03 expect dE=-0.196E-01 dE for cont linesearch -0.905E-06
trial: gam= 1.23644 g(F)= 0.190E-01 g(S)= 0.000E+00 ort =-0.175E-03 (trialstep = 0.371E+00)
search vector abs. value= 0.720E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857972347E+04 -0.35164E-02 -0.94279E-01 1704 0.118E+00 0.246E-01
DAV: 2 -0.242858150577E+04 -0.17823E-02 -0.21812E-02 2049 0.164E-01 0.121E-01
DAV: 3 -0.242858131820E+04 0.18757E-03 -0.64035E-04 2094 0.329E-02 0.758E-02
DAV: 4 -0.242858126010E+04 0.58095E-04 -0.54858E-04 2085 0.294E-02 0.433E-02
DAV: 5 -0.242858124146E+04 0.18648E-04 -0.25599E-04 2067 0.164E-02 0.191E-02
DAV: 6 -0.242858123931E+04 0.21434E-05 -0.38047E-05 1644 0.859E-03
12 F= -.24285812E+04 E0= -.24285913E+04 d E =-.503910E-02
trial-energy change: -0.005039 1 .order -0.005018 -0.006981 -0.003055
step: 0.6606(harm= 0.6606) dis= 0.00751 next Energy= -2428.582407 (dE=-0.621E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858143980E+04 -0.19835E-03 -0.57100E-01 1704 0.917E-01 0.193E-01
DAV: 2 -0.242858254229E+04 -0.11025E-02 -0.13347E-02 2049 0.128E-01 0.937E-02
DAV: 3 -0.242858242703E+04 0.11526E-03 -0.38071E-04 2103 0.258E-02 0.585E-02
DAV: 4 -0.242858239080E+04 0.36233E-04 -0.35060E-04 2103 0.236E-02 0.345E-02
DAV: 5 -0.242858237616E+04 0.14642E-04 -0.16598E-04 2076 0.133E-02 0.151E-02
DAV: 6 -0.242858237371E+04 0.24427E-05 -0.25829E-05 1545 0.742E-03
13 F= -.24285824E+04 E0= -.24285928E+04 d E =-.617350E-02
curvature: -1.26 expect dE=-0.166E-01 dE for cont linesearch -0.799E-06
trial: gam= 0.69844 g(F)= 0.131E-01 g(S)= 0.000E+00 ort =-0.213E-03 (trialstep = 0.429E+00)
search vector abs. value= 0.479E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858493177E+04 -0.25556E-02 -0.72869E-01 1704 0.103E+00 0.222E-01
DAV: 2 -0.242858632051E+04 -0.13887E-02 -0.17658E-02 2049 0.145E-01 0.116E-01
DAV: 3 -0.242858615675E+04 0.16376E-03 -0.95379E-04 2103 0.325E-02 0.755E-02
DAV: 4 -0.242858610385E+04 0.52903E-04 -0.56600E-04 2076 0.246E-02 0.453E-02
DAV: 5 -0.242858607730E+04 0.26547E-04 -0.21821E-04 2058 0.162E-02 0.150E-02
DAV: 6 -0.242858607520E+04 0.21012E-05 -0.39257E-05 1770 0.970E-03
14 F= -.24285861E+04 E0= -.24285970E+04 d E =-.370149E-02
trial-energy change: -0.003701 1 .order -0.003724 -0.005561 -0.001888
step: 0.6499(harm= 0.6499) dis= 0.00685 next Energy= -2428.586583 (dE=-0.421E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858623908E+04 -0.16177E-03 -0.19244E-01 1704 0.530E-01 0.116E-01
DAV: 2 -0.242858661101E+04 -0.37193E-03 -0.47119E-03 2049 0.748E-02 0.600E-02
DAV: 3 -0.242858656657E+04 0.44437E-04 -0.29094E-04 2103 0.174E-02 0.397E-02
DAV: 4 -0.242858654969E+04 0.16881E-04 -0.16548E-04 2049 0.132E-02 0.240E-02
DAV: 5 -0.242858653788E+04 0.11814E-04 -0.58686E-05 1779 0.997E-03 0.803E-03
DAV: 6 -0.242858653446E+04 0.34131E-05 -0.14337E-05 1464 0.702E-03
15 F= -.24285865E+04 E0= -.24285980E+04 d E =-.416075E-02
curvature: -1.20 expect dE=-0.103E-01 dE for cont linesearch -0.338E-07
trial: gam= 0.63573 g(F)= 0.856E-02 g(S)= 0.000E+00 ort =-0.367E-04 (trialstep = 0.473E+00)
search vector abs. value= 0.279E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858859355E+04 -0.20557E-02 -0.48442E-01 1704 0.844E-01 0.191E-01
DAV: 2 -0.242858949573E+04 -0.90218E-03 -0.11921E-02 2058 0.120E-01 0.979E-02
DAV: 3 -0.242858938855E+04 0.10719E-03 -0.76421E-04 2085 0.273E-02 0.636E-02
DAV: 4 -0.242858935130E+04 0.37243E-04 -0.42507E-04 2103 0.193E-02 0.405E-02
DAV: 5 -0.242858933346E+04 0.17846E-04 -0.18177E-04 2040 0.141E-02 0.123E-02
DAV: 6 -0.242858933370E+04 -0.24287E-06 -0.27154E-05 1500 0.731E-03
16 F= -.24285893E+04 E0= -.24286008E+04 d E =-.279924E-02
trial-energy change: -0.002799 1 .order -0.002803 -0.004042 -0.001564
step: 0.7721(harm= 0.7721) dis= 0.00589 next Energy= -2428.589830 (dE=-0.330E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858952287E+04 -0.18941E-03 -0.19284E-01 1704 0.532E-01 0.122E-01
DAV: 2 -0.242858988827E+04 -0.36540E-03 -0.47738E-03 2058 0.757E-02 0.617E-02
DAV: 3 -0.242858984570E+04 0.42571E-04 -0.31125E-04 2148 0.174E-02 0.405E-02
DAV: 4 -0.242858983013E+04 0.15572E-04 -0.18319E-04 2031 0.126E-02 0.267E-02
DAV: 5 -0.242858982079E+04 0.93317E-05 -0.79125E-05 1941 0.101E-02
17 F= -.24285898E+04 E0= -.24286011E+04 d E =-.328633E-02
curvature: -1.26 expect dE=-0.115E-01 dE for cont linesearch -0.258E-06
trial: gam= 1.06472 g(F)= 0.916E-02 g(S)= 0.000E+00 ort =-0.755E-04 (trialstep = 0.366E+00)
search vector abs. value= 0.406E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859177789E+04 -0.19478E-02 -0.40973E-01 1704 0.773E-01 0.161E-01
DAV: 2 -0.242859253270E+04 -0.75482E-03 -0.94426E-03 2049 0.106E-01 0.853E-02
DAV: 3 -0.242859245793E+04 0.74774E-04 -0.41924E-04 2130 0.219E-02 0.555E-02
DAV: 4 -0.242859243772E+04 0.20212E-04 -0.36852E-04 2175 0.180E-02 0.383E-02
DAV: 5 -0.242859242182E+04 0.15895E-04 -0.16612E-04 2076 0.129E-02 0.116E-02
DAV: 6 -0.242859242197E+04 -0.14553E-06 -0.21955E-05 1374 0.641E-03
18 F= -.24285924E+04 E0= -.24286041E+04 d E =-.260117E-02
trial-energy change: -0.002601 1 .order -0.002591 -0.003325 -0.001856
step: 0.8288(harm= 0.8288) dis= 0.00730 next Energy= -2428.593585 (dE=-0.376E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859254620E+04 -0.12437E-03 -0.65475E-01 1704 0.977E-01 0.204E-01
DAV: 2 -0.242859375357E+04 -0.12074E-02 -0.15084E-02 2049 0.134E-01 0.107E-01
DAV: 3 -0.242859362694E+04 0.12663E-03 -0.66113E-04 2094 0.282E-02 0.700E-02
DAV: 4 -0.242859358568E+04 0.41268E-04 -0.60687E-04 2211 0.238E-02 0.488E-02
DAV: 5 -0.242859354084E+04 0.44839E-04 -0.26272E-04 2085 0.187E-02 0.168E-02
DAV: 6 -0.242859352937E+04 0.11468E-04 -0.53330E-05 1995 0.116E-02 0.153E-02
DAV: 7 -0.242859351802E+04 0.11348E-04 -0.16398E-05 1509 0.691E-03 0.126E-02
DAV: 8 -0.242859350915E+04 0.88733E-05 -0.51882E-06 1275 0.465E-03
19 F= -.24285935E+04 E0= -.24286066E+04 d E =-.368835E-02
curvature: -1.85 expect dE=-0.162E-01 dE for cont linesearch -0.697E-06
trial: gam= 0.98877 g(F)= 0.876E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.386E+00)
search vector abs. value= 0.482E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859500654E+04 -0.14885E-02 -0.57142E-01 1704 0.909E-01 0.186E-01
DAV: 2 -0.242859607360E+04 -0.10671E-02 -0.13216E-02 2031 0.126E-01 0.986E-02
DAV: 3 -0.242859597034E+04 0.10326E-03 -0.56400E-04 2112 0.262E-02 0.650E-02
DAV: 4 -0.242859592960E+04 0.40742E-04 -0.54507E-04 2274 0.221E-02 0.472E-02
DAV: 5 -0.242859587469E+04 0.54905E-04 -0.24683E-04 2067 0.192E-02 0.179E-02
DAV: 6 -0.242859585593E+04 0.18766E-04 -0.59303E-05 1995 0.119E-02 0.183E-02
DAV: 7 -0.242859585156E+04 0.43685E-05 -0.14089E-05 1320 0.434E-03
20 F= -.24285959E+04 E0= -.24286097E+04 d E =-.234241E-02
trial-energy change: -0.002342 1 .order -0.002400 -0.003335 -0.001465
step: 0.9307(harm= 0.6888) dis= 0.00870 next Energy= -2428.596723 (dE=-0.321E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859424367E+04 0.16123E-02 -0.11363E+00 1704 0.128E+00 0.264E-01
DAV: 2 -0.242859634416E+04 -0.21005E-02 -0.26486E-02 2031 0.178E-01 0.142E-01
DAV: 3 -0.242859611517E+04 0.22900E-03 -0.15212E-03 2121 0.398E-02 0.988E-02
DAV: 4 -0.242859597041E+04 0.14476E-03 -0.12516E-03 2274 0.325E-02 0.719E-02
DAV: 5 -0.242859567426E+04 0.29614E-03 -0.46333E-04 2175 0.378E-02 0.505E-02
DAV: 6 -0.242859574926E+04 -0.74999E-04 -0.18187E-04 1932 0.150E-02 0.458E-02
DAV: 7 -0.242859578695E+04 -0.37687E-04 -0.25968E-05 1689 0.101E-02 0.413E-02
DAV: 8 -0.242859603145E+04 -0.24450E-03 -0.37175E-04 2580 0.495E-02 0.459E-02
DAV: 9 -0.242859615133E+04 -0.11988E-03 -0.47761E-04 2049 0.316E-02 0.674E-02
DAV: 10 -0.242859616678E+04 -0.15452E-04 -0.81819E-05 1968 0.137E-02 0.632E-02
DAV: 11 -0.242859616970E+04 -0.29185E-05 -0.13499E-05 1374 0.457E-03
21 F= -.24285962E+04 E0= -.24286095E+04 d E =-.266055E-02
curvature: -0.69 expect dE=-0.965E-02 dE for cont linesearch -0.120E-03
ZBRENT: interpolating
opt : 0.6954 next Energy= -2428.596509 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859616577E+04 0.10091E-05 -0.21227E-01 1704 0.554E-01 0.133E-01
DAV: 2 -0.242859648748E+04 -0.32171E-03 -0.50153E-03 2031 0.804E-02 0.703E-02
DAV: 3 -0.242859642454E+04 0.62937E-04 -0.44140E-04 2121 0.266E-02 0.432E-02
DAV: 4 -0.242859636924E+04 0.55301E-04 -0.27205E-04 2049 0.175E-02 0.398E-02
DAV: 5 -0.242859627704E+04 0.92205E-04 -0.12860E-04 2121 0.187E-02 0.310E-02
DAV: 6 -0.242859630934E+04 -0.32300E-04 -0.46463E-05 1869 0.815E-03 0.277E-02
DAV: 7 -0.242859635168E+04 -0.42344E-04 -0.21798E-05 1653 0.115E-02 0.248E-02
DAV: 8 -0.242859647431E+04 -0.12263E-03 -0.30553E-04 2427 0.402E-02 0.342E-02
DAV: 9 -0.242859651434E+04 -0.40034E-04 -0.22373E-04 2022 0.181E-02 0.447E-02
DAV: 10 -0.242859651884E+04 -0.44970E-05 -0.11712E-05 1401 0.631E-03
22 F= -.24285965E+04 E0= -.24286094E+04 d E =-.300969E-02
curvature: -1.96 expect dE=-0.146E-01 dE for cont linesearch -0.558E-07
trial: gam= 0.82301 g(F)= 0.741E-02 g(S)= 0.000E+00 ort =-0.370E-04 (trialstep = 0.448E+00)
search vector abs. value= 0.400E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859779632E+04 -0.12820E-02 -0.65959E-01 1704 0.971E-01 0.201E-01
DAV: 2 -0.242859899980E+04 -0.12035E-02 -0.15024E-02 2013 0.134E-01 0.105E-01
DAV: 3 -0.242859886444E+04 0.13536E-03 -0.60144E-04 2067 0.281E-02 0.691E-02
DAV: 4 -0.242859880287E+04 0.61576E-04 -0.62781E-04 2274 0.258E-02 0.516E-02
DAV: 5 -0.242859871029E+04 0.92570E-04 -0.33310E-04 2058 0.213E-02 0.259E-02
DAV: 6 -0.242859867992E+04 0.30370E-04 -0.82968E-05 2022 0.127E-02 0.272E-02
DAV: 7 -0.242859868868E+04 -0.87576E-05 -0.11936E-05 1257 0.374E-03
23 F= -.24285987E+04 E0= -.24286135E+04 d E =-.216984E-02
trial-energy change: -0.002170 1 .order -0.002319 -0.003306 -0.001332
step: 0.7503(harm= 0.7503) dis= 0.00621 next Energy= -2428.599287 (dE=-0.277E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859869943E+04 -0.19503E-04 -0.30010E-01 1704 0.655E-01 0.148E-01
DAV: 2 -0.242859917963E+04 -0.48020E-03 -0.69841E-03 2022 0.923E-02 0.768E-02
DAV: 3 -0.242859899978E+04 0.17986E-03 -0.43823E-04 2157 0.295E-02 0.641E-02
DAV: 4 -0.242859881769E+04 0.18209E-03 -0.34013E-04 2148 0.260E-02 0.577E-02
DAV: 5 -0.242859874233E+04 0.75356E-04 -0.10397E-04 2013 0.127E-02 0.595E-02
DAV: 6 -0.242859885748E+04 -0.11515E-03 -0.23541E-05 1716 0.104E-02 0.571E-02
DAV: 7 -0.242859922497E+04 -0.36749E-03 -0.33174E-04 2490 0.597E-02 0.638E-02
DAV: 8 -0.242859931787E+04 -0.92897E-04 -0.77228E-04 2031 0.441E-02 0.505E-02
DAV: 9 -0.242859936372E+04 -0.45853E-04 -0.27336E-04 2022 0.201E-02 0.350E-02
DAV: 10 -0.242859937909E+04 -0.15363E-04 -0.10176E-05 1437 0.675E-03 0.359E-02
DAV: 11 -0.242859942438E+04 -0.45297E-04 -0.55214E-05 2130 0.332E-02 0.357E-02
DAV: 12 -0.242859944924E+04 -0.24861E-04 -0.19249E-04 2085 0.242E-02 0.275E-02
DAV: 13 -0.242859945903E+04 -0.97871E-05 -0.83733E-05 1842 0.906E-03
24 F= -.24285995E+04 E0= -.24286108E+04 d E =-.294019E-02
curvature: -2.03 expect dE=-0.160E-01 dE for cont linesearch -0.336E-05
trial: gam= 1.02611 g(F)= 0.789E-02 g(S)= 0.000E+00 ort = 0.257E-03 (trialstep = 0.403E+00)
search vector abs. value= 0.505E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860078573E+04 -0.13365E-02 -0.69125E-01 1704 0.995E-01 0.209E-01
DAV: 2 -0.242860206391E+04 -0.12782E-02 -0.15731E-02 1986 0.137E-01 0.106E-01
DAV: 3 -0.242860190574E+04 0.15817E-03 -0.60110E-04 2130 0.311E-02 0.685E-02
DAV: 4 -0.242860181670E+04 0.89042E-04 -0.65346E-04 2157 0.285E-02 0.539E-02
DAV: 5 -0.242860169895E+04 0.11775E-03 -0.41009E-04 2283 0.299E-02 0.249E-02
DAV: 6 -0.242860167839E+04 0.20555E-04 -0.14288E-04 2040 0.146E-02 0.273E-02
DAV: 7 -0.242860167813E+04 0.26435E-06 -0.94564E-06 1212 0.325E-03
25 F= -.24286017E+04 E0= -.24286149E+04 d E =-.221910E-02
trial-energy change: -0.002219 1 .order -0.002385 -0.003281 -0.001488
step: 0.7367(harm= 0.7367) dis= 0.00633 next Energy= -2428.602461 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860153974E+04 0.13866E-03 -0.47615E-01 1704 0.826E-01 0.180E-01
DAV: 2 -0.242860226637E+04 -0.72664E-03 -0.10869E-02 2031 0.117E-01 0.970E-02
DAV: 3 -0.242860194433E+04 0.32204E-03 -0.72126E-04 2229 0.414E-02 0.754E-02
DAV: 4 -0.242860162752E+04 0.31681E-03 -0.44236E-04 2076 0.331E-02 0.764E-02
DAV: 5 -0.242860158554E+04 0.41977E-04 -0.14864E-04 1950 0.136E-02 0.776E-02
DAV: 6 -0.242860158678E+04 -0.12379E-05 -0.37117E-06 1140 0.200E-03
26 F= -.24286016E+04 E0= -.24286185E+04 d E =-.212775E-02
curvature: -2.28 expect dE=-0.267E-01 dE for cont linesearch -0.758E-06
trial: gam= 1.47398 g(F)= 0.117E-01 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.195E+00)
search vector abs. value= 0.122E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860298701E+04 -0.14015E-02 -0.36486E-01 1704 0.721E-01 0.171E-01
DAV: 2 -0.242860325979E+04 -0.27277E-03 -0.81044E-03 1986 0.102E-01 0.110E-01
DAV: 3 -0.242860260091E+04 0.65888E-03 -0.62772E-04 2229 0.472E-02 0.114E-01
DAV: 4 -0.242860261904E+04 -0.18138E-04 -0.31770E-04 1923 0.183E-02 0.111E-01
DAV: 5 -0.242860258296E+04 0.36082E-04 -0.40570E-06 1320 0.251E-03 0.111E-01
DAV: 6 -0.242860238412E+04 0.19884E-03 -0.88997E-04 2022 0.314E-02 0.170E-01
DAV: 7 -0.242860245954E+04 -0.75414E-04 -0.19167E-04 2013 0.141E-02 0.198E-01
DAV: 8 -0.242860268797E+04 -0.22844E-03 -0.14411E-04 1887 0.154E-02 0.222E-01
DAV: 9 -0.242860323169E+04 -0.54372E-03 -0.81075E-04 1968 0.294E-02 0.343E-01
DAV: 10 -0.242861168488E+04 -0.84532E-02 -0.22429E-02 2004 0.153E-01 0.120E+00
DAV: 11 -0.242864670815E+04 -0.35023E-01 -0.59568E-02 2022 0.251E-01 0.244E+00
DAV: 12 -0.242864639269E+04 0.31546E-03 -0.29368E-03 1923 0.560E-02 0.239E+00
DAV: 13 -0.242864628855E+04 0.10414E-03 -0.44235E-05 1914 0.660E-03 0.239E+00
DAV: 14 -0.242864721741E+04 -0.92887E-03 -0.28319E-05 1536 0.789E-03 0.240E+00
DAV: 15 -0.242865261265E+04 -0.53952E-02 -0.81206E-04 2427 0.551E-02 0.236E+00
DAV: 16 -0.242863288514E+04 0.19728E-01 -0.10362E-02 2049 0.112E-01 0.166E+00
DAV: 17 -0.242862565084E+04 0.72343E-02 -0.38629E-03 2040 0.621E-02 0.145E+00
DAV: 18 -0.242862436006E+04 0.12908E-02 -0.36059E-04 2049 0.217E-02 0.143E+00
DAV: 19 -0.242862047697E+04 0.38831E-02 -0.99478E-04 1995 0.343E-02 0.130E+00
DAV: 20 -0.242861788157E+04 0.25954E-02 -0.91616E-04 2031 0.339E-02 0.122E+00
DAV: 21 -0.242861694849E+04 0.93308E-03 -0.16929E-04 2067 0.142E-02 0.120E+00
DAV: 22 -0.242861650605E+04 0.44243E-03 -0.23498E-05 1464 0.559E-03 0.119E+00
DAV: 23 -0.242861462487E+04 0.18812E-02 -0.54017E-04 2013 0.257E-02 0.113E+00
DAV: 24 -0.242861403215E+04 0.59272E-03 -0.18755E-04 2040 0.149E-02 0.112E+00
DAV: 25 -0.242861404057E+04 -0.84264E-05 -0.56104E-05 1887 0.877E-03
27 F= -.24286140E+04 E0= -.24286316E+04 d E =-.124538E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.012454 1 .order -0.002068 -0.002313 -0.001823
step: 0.7786(harm= 0.9188) dis= 0.00892 next Energy= -2428.607045 (dE=-0.546E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860944116E+04 0.45910E-02 -0.32789E+00 1704 0.216E+00 0.109E+00
DAV: 2 -0.242860360859E+04 0.58326E-02 -0.11180E-01 2022 0.424E-01 0.588E-01
DAV: 3 -0.242859895404E+04 0.46546E-02 -0.29640E-02 2013 0.226E-01 0.393E-01
DAV: 4 -0.242859087046E+04 0.80836E-02 -0.94933E-03 2076 0.145E-01 0.427E-01
DAV: 5 -0.242858947656E+04 0.13939E-02 -0.37032E-03 1950 0.649E-02 0.398E-01
DAV: 6 -0.242859089623E+04 -0.14197E-02 -0.13596E-02 2526 0.109E-01 0.667E-01
DAV: 7 -0.242859358401E+04 -0.26878E-02 -0.24919E-03 2049 0.739E-02 0.623E-01
DAV: 8 -0.242859939464E+04 -0.58106E-02 -0.80202E-03 2922 0.261E-01 0.231E-01
DAV: 9 -0.242860349484E+04 -0.41002E-02 -0.86467E-03 2256 0.194E-01 0.311E-01
DAV: 10 -0.242860487216E+04 -0.13773E-02 -0.51025E-03 2022 0.850E-02 0.333E-01
DAV: 11 -0.242860494960E+04 -0.77432E-04 -0.29958E-04 1968 0.180E-02 0.331E-01
DAV: 12 -0.242860484037E+04 0.10922E-03 -0.16545E-05 1635 0.116E-02 0.336E-01
DAV: 13 -0.242860587411E+04 -0.10337E-02 -0.11508E-04 2652 0.841E-02 0.314E-01
DAV: 14 -0.242860640853E+04 -0.53443E-03 -0.81850E-04 2058 0.485E-02 0.303E-01
DAV: 15 -0.242860839526E+04 -0.19867E-02 -0.60262E-04 2760 0.119E-01 0.296E-01
DAV: 16 -0.242861359398E+04 -0.51987E-02 -0.33572E-03 2472 0.240E-01 0.335E-01
DAV: 17 -0.242861353149E+04 0.62493E-04 -0.56435E-03 1914 0.684E-02 0.320E-01
DAV: 18 -0.242861341455E+04 0.11694E-03 -0.16346E-04 2076 0.142E-02 0.321E-01
DAV: 19 -0.242861344927E+04 -0.34726E-04 -0.67777E-06 1248 0.504E-03 0.326E-01
DAV: 20 -0.242861353470E+04 -0.85426E-04 -0.51690E-03 2058 0.107E-01 0.465E-01
DAV: 21 -0.242861384099E+04 -0.30629E-03 -0.12179E-03 1968 0.402E-02 0.498E-01
DAV: 22 -0.242861355868E+04 0.28231E-03 -0.65742E-05 2085 0.122E-02 0.487E-01
DAV: 23 -0.242861359074E+04 -0.32065E-04 -0.47201E-06 1194 0.404E-03 0.490E-01
DAV: 24 -0.242861367912E+04 -0.88373E-04 -0.44018E-05 1833 0.148E-02 0.485E-01
DAV: 25 -0.242861360163E+04 0.77489E-04 -0.13592E-05 1221 0.678E-03 0.485E-01
DAV: 26 -0.242861382125E+04 -0.21962E-03 -0.17554E-04 2229 0.241E-02 0.489E-01
DAV: 27 -0.242861196736E+04 0.18539E-02 -0.13992E-03 2490 0.990E-02 0.473E-01
DAV: 28 -0.242860866179E+04 0.33056E-02 -0.36964E-03 2463 0.172E-01 0.462E-01
DAV: 29 -0.242860805408E+04 0.60771E-03 -0.48252E-03 2049 0.923E-02 0.417E-01
DAV: 30 -0.242860875319E+04 -0.69910E-03 -0.10294E-03 2076 0.454E-02 0.433E-01
DAV: 31 -0.242860769166E+04 0.10615E-02 -0.35338E-04 2166 0.500E-02 0.430E-01
DAV: 32 -0.242860557458E+04 0.21171E-02 -0.15798E-03 2436 0.966E-02 0.345E-01
DAV: 33 -0.242860523995E+04 0.33463E-03 -0.26401E-03 2049 0.761E-02 0.254E-01
DAV: 34 -0.242860475383E+04 0.48611E-03 -0.10467E-03 2283 0.802E-02 0.182E-01
DAV: 35 -0.242860480918E+04 -0.55346E-04 -0.10449E-03 2364 0.799E-02 0.163E-01
DAV: 36 -0.242860576699E+04 -0.95781E-03 -0.11853E-03 2193 0.706E-02 0.202E-01
DAV: 37 -0.242860587735E+04 -0.11036E-03 -0.69223E-04 1914 0.269E-02 0.229E-01
DAV: 38 -0.242860587522E+04 0.21297E-05 -0.72070E-06 1428 0.302E-03
28 F= -.24286059E+04 E0= -.24286143E+04 d E =-.428844E-02
curvature: -4.53 expect dE=-0.146E+00 dE for cont linesearch -0.214E-02
ZBRENT: interpolating
opt : 0.5172 next Energy= -2428.606867 (dE=-0.528E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860586480E+04 0.12552E-04 -0.65800E-01 1704 0.967E-01 0.287E-01
DAV: 2 -0.242860561894E+04 0.24586E-03 -0.18814E-02 2085 0.179E-01 0.152E-01
DAV: 3 -0.242860548012E+04 0.13882E-03 -0.61695E-03 2040 0.817E-02 0.110E-01
DAV: 4 -0.242860526973E+04 0.21039E-03 -0.16095E-03 2085 0.368E-02 0.603E-02
DAV: 5 -0.242860512421E+04 0.14551E-03 -0.40299E-04 2031 0.257E-02 0.333E-02
DAV: 6 -0.242860499409E+04 0.13012E-03 -0.72024E-05 2130 0.340E-02 0.195E-02
DAV: 7 -0.242860492697E+04 0.67120E-04 -0.24615E-04 2184 0.362E-02 0.156E-02
DAV: 8 -0.242860490492E+04 0.22051E-04 -0.15184E-04 2049 0.223E-02 0.177E-02
DAV: 9 -0.242860487248E+04 0.32441E-04 -0.79328E-06 1509 0.183E-02 0.939E-03
DAV: 10 -0.242860484345E+04 0.29029E-04 -0.67446E-05 2049 0.267E-02 0.113E-02
DAV: 11 -0.242860484374E+04 -0.28434E-06 -0.11056E-04 1995 0.147E-02 0.864E-03
DAV: 12 -0.242860484385E+04 -0.11318E-06 -0.23824E-05 1482 0.658E-03
29 F= -.24286048E+04 E0= -.24286163E+04 d E =-.325707E-02
curvature: -2.10 expect dE=-0.248E-01 dE for cont linesearch -0.190E-04
trial: gam= 0.93531 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.105E-02 (trialstep = 0.259E+00)
search vector abs. value= 0.116E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860591115E+04 -0.10674E-02 -0.61988E-01 1704 0.945E-01 0.191E-01
DAV: 2 -0.242860710992E+04 -0.11988E-02 -0.14032E-02 1995 0.129E-01 0.959E-02
DAV: 3 -0.242860701610E+04 0.93817E-04 -0.34058E-04 2076 0.224E-02 0.604E-02
DAV: 4 -0.242860699244E+04 0.23656E-04 -0.48038E-04 2247 0.235E-02 0.418E-02
DAV: 5 -0.242860696889E+04 0.23556E-04 -0.27636E-04 2103 0.142E-02 0.156E-02
DAV: 6 -0.242860696607E+04 0.28158E-05 -0.28066E-05 1599 0.720E-03
30 F= -.24286070E+04 E0= -.24286191E+04 d E =-.212222E-02
trial-energy change: -0.002122 1 .order -0.002132 -0.002804 -0.001459
step: 0.5402(harm= 0.5402) dis= 0.00573 next Energy= -2428.607767 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860647438E+04 0.49451E-03 -0.72924E-01 1704 0.103E+00 0.208E-01
DAV: 2 -0.242860788461E+04 -0.14102E-02 -0.16572E-02 1995 0.140E-01 0.105E-01
DAV: 3 -0.242860776531E+04 0.11929E-03 -0.42313E-04 2076 0.253E-02 0.666E-02
DAV: 4 -0.242860772332E+04 0.41994E-04 -0.62465E-04 2274 0.274E-02 0.481E-02
DAV: 5 -0.242860767618E+04 0.47133E-04 -0.35902E-04 2112 0.181E-02 0.203E-02
DAV: 6 -0.242860766236E+04 0.13821E-04 -0.48502E-05 1959 0.101E-02 0.182E-02
DAV: 7 -0.242860764931E+04 0.13053E-04 -0.98623E-06 1419 0.569E-03 0.161E-02
DAV: 8 -0.242860765610E+04 -0.67946E-05 -0.40472E-06 1041 0.291E-03
31 F= -.24286077E+04 E0= -.24286213E+04 d E =-.281226E-02
curvature: -2.91 expect dE=-0.244E-01 dE for cont linesearch -0.724E-06
trial: gam= 0.59184 g(F)= 0.839E-02 g(S)= 0.000E+00 ort =-0.170E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.490E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860898358E+04 -0.13343E-02 -0.40748E-01 1704 0.771E-01 0.162E-01
DAV: 2 -0.242860964902E+04 -0.66544E-03 -0.96084E-03 2022 0.110E-01 0.880E-02
DAV: 3 -0.242860942132E+04 0.22770E-03 -0.66214E-04 2148 0.354E-02 0.721E-02
DAV: 4 -0.242860919118E+04 0.23014E-03 -0.46560E-04 2229 0.303E-02 0.632E-02
DAV: 5 -0.242860904716E+04 0.14403E-03 -0.13817E-04 2040 0.174E-02 0.670E-02
DAV: 6 -0.242860940637E+04 -0.35921E-03 -0.12311E-04 2382 0.338E-02 0.581E-02
DAV: 7 -0.242860967120E+04 -0.26483E-03 -0.47343E-04 2355 0.505E-02 0.515E-02
DAV: 8 -0.242860984379E+04 -0.17258E-03 -0.61271E-04 2310 0.520E-02 0.413E-02
DAV: 9 -0.242860994665E+04 -0.10286E-03 -0.36956E-04 2049 0.283E-02 0.327E-02
DAV: 10 -0.242860999688E+04 -0.50229E-04 -0.29976E-05 1833 0.148E-02 0.320E-02
DAV: 11 -0.242861013694E+04 -0.14006E-03 -0.95112E-05 2346 0.414E-02 0.337E-02
DAV: 12 -0.242861018988E+04 -0.52945E-04 -0.20419E-04 1977 0.148E-02 0.364E-02
DAV: 13 -0.242861014208E+04 0.47805E-04 -0.27839E-05 1896 0.122E-02 0.347E-02
DAV: 14 -0.242860993509E+04 0.20699E-03 -0.12837E-04 2292 0.523E-02 0.378E-02
DAV: 15 -0.242860962316E+04 0.31192E-03 -0.50495E-04 2310 0.718E-02 0.529E-02
DAV: 16 -0.242860948682E+04 0.13635E-03 -0.78059E-04 2049 0.409E-02 0.536E-02
DAV: 17 -0.242860958713E+04 -0.10032E-03 -0.18478E-04 2040 0.173E-02 0.444E-02
DAV: 18 -0.242860966103E+04 -0.73901E-04 -0.23849E-05 1734 0.145E-02 0.391E-02
DAV: 19 -0.242860975659E+04 -0.95551E-04 -0.40990E-05 2013 0.243E-02 0.308E-02
DAV: 20 -0.242860997503E+04 -0.21844E-03 -0.17535E-04 2499 0.822E-02 0.237E-02
DAV: 21 -0.242861015651E+04 -0.18148E-03 -0.89471E-04 2058 0.460E-02 0.269E-02
DAV: 22 -0.242861023002E+04 -0.73510E-04 -0.31428E-04 2031 0.210E-02 0.320E-02
DAV: 23 -0.242861024450E+04 -0.14475E-04 -0.10675E-05 1338 0.439E-03 0.328E-02
DAV: 24 -0.242861024645E+04 -0.19534E-05 -0.26580E-06 1041 0.167E-03
32 F= -.24286102E+04 E0= -.24286207E+04 d E =-.259035E-02
trial-energy change: -0.002590 1 .order -0.002142 -0.002614 -0.001671
step: 0.8740(harm= 0.8740) dis= 0.00542 next Energy= -2428.611278 (dE=-0.362E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860915358E+04 0.10909E-02 -0.12784E+00 1704 0.137E+00 0.284E-01
DAV: 2 -0.242861138645E+04 -0.22329E-02 -0.30044E-02 2022 0.194E-01 0.149E-01
DAV: 3 -0.242861102696E+04 0.35950E-03 -0.19065E-03 2076 0.516E-02 0.102E-01
DAV: 4 -0.242861079529E+04 0.23166E-03 -0.13522E-03 2283 0.425E-02 0.706E-02
DAV: 5 -0.242861044185E+04 0.35344E-03 -0.57291E-04 2157 0.449E-02 0.448E-02
DAV: 6 -0.242861035225E+04 0.89605E-04 -0.36908E-04 2049 0.244E-02 0.485E-02
DAV: 7 -0.242861042998E+04 -0.77736E-04 -0.39728E-05 1896 0.919E-03 0.517E-02
DAV: 8 -0.242861090147E+04 -0.47148E-03 -0.32454E-04 2463 0.637E-02 0.747E-02
DAV: 9 -0.242861139477E+04 -0.49330E-03 -0.92165E-04 2283 0.798E-02 0.998E-02
DAV: 10 -0.242861117547E+04 0.21930E-03 -0.60565E-04 2058 0.447E-02 0.847E-02
DAV: 11 -0.242861106338E+04 0.11209E-03 -0.11399E-04 2085 0.192E-02 0.802E-02
DAV: 12 -0.242861077563E+04 0.28775E-03 -0.13829E-04 2661 0.466E-02 0.825E-02
DAV: 13 -0.242860793105E+04 0.28446E-02 -0.16101E-03 2796 0.195E-01 0.192E-01
DAV: 14 -0.242860981611E+04 -0.18851E-02 -0.15613E-03 2103 0.102E-01 0.899E-02
DAV: 15 -0.242861072901E+04 -0.91291E-03 -0.16130E-03 2994 0.130E-01 0.409E-02
DAV: 16 -0.242861076697E+04 -0.37950E-04 -0.91591E-04 1977 0.317E-02 0.465E-02
DAV: 17 -0.242861077120E+04 -0.42387E-05 -0.62973E-05 1959 0.915E-03
33 F= -.24286108E+04 E0= -.24286234E+04 d E =-.311510E-02
curvature: -2.58 expect dE=-0.318E-01 dE for cont linesearch -0.231E-03
ZBRENT: interpolating
opt : 0.7159 next Energy= -2428.610937 (dE=-0.328E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861081601E+04 -0.49043E-04 -0.10233E-01 1704 0.387E-01 0.855E-02
DAV: 2 -0.242861086923E+04 -0.53224E-04 -0.23181E-03 2022 0.586E-02 0.529E-02
DAV: 3 -0.242861072004E+04 0.14920E-03 -0.24588E-04 2022 0.286E-02 0.426E-02
DAV: 4 -0.242861051128E+04 0.20875E-03 -0.69764E-05 2103 0.298E-02 0.427E-02
DAV: 5 -0.242861073004E+04 -0.21876E-03 -0.11856E-04 2220 0.292E-02 0.381E-02
DAV: 6 -0.242861080957E+04 -0.79534E-04 -0.14898E-04 2076 0.180E-02 0.363E-02
DAV: 7 -0.242861103609E+04 -0.22652E-03 -0.18564E-04 2445 0.455E-02 0.343E-02
DAV: 8 -0.242861151061E+04 -0.47452E-03 -0.84517E-04 2580 0.852E-02 0.598E-02
DAV: 9 -0.242861182362E+04 -0.31301E-03 -0.13261E-03 2040 0.428E-02 0.101E-01
DAV: 10 -0.242861182628E+04 -0.26530E-05 -0.92894E-05 1887 0.923E-03
34 F= -.24286118E+04 E0= -.24286219E+04 d E =-.417017E-02
curvature: -1.85 expect dE=-0.147E-01 dE for cont linesearch -0.137E-04
trial: gam= 0.98386 g(F)= 0.792E-02 g(S)= 0.000E+00 ort = 0.603E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.565E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861298386E+04 -0.11602E-02 -0.55313E-01 1704 0.901E-01 0.218E-01
DAV: 2 -0.242861341282E+04 -0.42895E-03 -0.16211E-02 2058 0.151E-01 0.136E-01
DAV: 3 -0.242861308016E+04 0.33266E-03 -0.39169E-03 2049 0.610E-02 0.940E-02
DAV: 4 -0.242861273472E+04 0.34544E-03 -0.75988E-04 2085 0.395E-02 0.588E-02
DAV: 5 -0.242861209898E+04 0.63574E-03 -0.32282E-04 2346 0.572E-02 0.623E-02
DAV: 6 -0.242861256906E+04 -0.47008E-03 -0.23647E-04 2121 0.422E-02 0.498E-02
DAV: 7 -0.242861292228E+04 -0.35322E-03 -0.48363E-04 2391 0.455E-02 0.513E-02
DAV: 8 -0.242861382305E+04 -0.90076E-03 -0.10261E-03 2625 0.102E-01 0.781E-02
DAV: 9 -0.242861579517E+04 -0.19721E-02 -0.23143E-03 2472 0.149E-01 0.148E-01
DAV: 10 -0.242861357176E+04 0.22234E-02 -0.27802E-03 2265 0.163E-01 0.142E-01
DAV: 11 -0.242861340815E+04 0.16361E-03 -0.17263E-03 2004 0.384E-02 0.102E-01
DAV: 12 -0.242861369945E+04 -0.29130E-03 -0.13422E-04 2103 0.270E-02 0.953E-02
DAV: 13 -0.242861292491E+04 0.77454E-03 -0.11444E-04 2391 0.768E-02 0.872E-02
DAV: 14 -0.242861234342E+04 0.58149E-03 -0.94953E-04 2418 0.646E-02 0.807E-02
DAV: 15 -0.242861197895E+04 0.36447E-03 -0.70453E-04 2058 0.451E-02 0.838E-02
DAV: 16 -0.242861215960E+04 -0.18065E-03 -0.20070E-04 2022 0.191E-02 0.767E-02
DAV: 17 -0.242861204485E+04 0.11475E-03 -0.18013E-06 1365 0.107E-02 0.834E-02
DAV: 18 -0.242861259762E+04 -0.55277E-03 -0.94674E-05 2409 0.574E-02 0.605E-02
DAV: 19 -0.242861361129E+04 -0.10137E-02 -0.11252E-03 2625 0.125E-01 0.691E-02
DAV: 20 -0.242861442523E+04 -0.81394E-03 -0.25569E-03 2058 0.740E-02 0.114E-01
DAV: 21 -0.242861470449E+04 -0.27926E-03 -0.64816E-04 2049 0.311E-02 0.141E-01
DAV: 22 -0.242861468813E+04 0.16361E-04 -0.28767E-05 1545 0.545E-03 0.144E-01
DAV: 23 -0.242861473180E+04 -0.43673E-04 -0.13037E-06 1122 0.369E-03 0.145E-01
DAV: 24 -0.242861547067E+04 -0.73886E-03 -0.12970E-04 2310 0.500E-02 0.158E-01
DAV: 25 -0.242861488962E+04 0.58104E-03 -0.50407E-05 2130 0.369E-02 0.151E-01
DAV: 26 -0.242861507816E+04 -0.18854E-03 -0.34221E-06 1347 0.123E-02 0.153E-01
DAV: 27 -0.242861489902E+04 0.17914E-03 -0.42904E-06 1437 0.115E-02 0.152E-01
DAV: 28 -0.242861469936E+04 0.19966E-03 -0.29212E-05 1806 0.141E-02 0.146E-01
DAV: 29 -0.242861430464E+04 0.39472E-03 -0.62299E-05 2130 0.303E-02 0.136E-01
DAV: 30 -0.242861382293E+04 0.48171E-03 -0.22171E-04 2310 0.432E-02 0.119E-01
DAV: 31 -0.242861330605E+04 0.51689E-03 -0.34237E-04 2355 0.552E-02 0.101E-01
DAV: 32 -0.242861308781E+04 0.21824E-03 -0.58254E-04 2022 0.376E-02 0.760E-02
DAV: 33 -0.242861253048E+04 0.55733E-03 -0.14195E-04 2598 0.586E-02 0.774E-02
DAV: 34 -0.242861208343E+04 0.44704E-03 -0.44817E-04 2310 0.452E-02 0.863E-02
DAV: 35 -0.242861197511E+04 0.10833E-03 -0.32337E-04 2031 0.206E-02 0.830E-02
DAV: 36 -0.242861189189E+04 0.83217E-04 -0.10741E-05 1500 0.747E-03 0.867E-02
DAV: 37 -0.242861188984E+04 0.20497E-05 -0.83250E-06 1122 0.292E-03
35 F= -.24286119E+04 E0= -.24286273E+04 d E =-.635629E-04
trial-energy change: -0.000064 1 .order -0.001770 -0.002917 -0.000624
step: 0.4360(harm= 0.4360) dis= 0.00273 next Energy= -2428.613681 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861193252E+04 -0.40631E-04 -0.40960E-02 1716 0.245E-01 0.108E-01
DAV: 2 -0.242861085805E+04 0.10745E-02 -0.23903E-03 2409 0.756E-02 0.133E-01
DAV: 3 -0.242861113030E+04 -0.27224E-03 -0.64278E-04 1923 0.244E-02 0.128E-01
DAV: 4 -0.242861201338E+04 -0.88308E-03 -0.12736E-03 2697 0.671E-02 0.863E-02
DAV: 5 -0.242861311831E+04 -0.11049E-02 -0.24474E-03 2373 0.904E-02 0.126E-01
DAV: 6 -0.242861346990E+04 -0.35159E-03 -0.11546E-03 2022 0.391E-02 0.158E-01
DAV: 7 -0.242861367190E+04 -0.20201E-03 -0.70965E-05 2094 0.203E-02 0.154E-01
DAV: 8 -0.242861368216E+04 -0.10263E-04 -0.60926E-05 1887 0.721E-03 0.161E-01
DAV: 9 -0.242861359338E+04 0.88787E-04 -0.21343E-06 1383 0.776E-03 0.163E-01
DAV: 10 -0.242861488257E+04 -0.12892E-02 -0.54358E-04 2787 0.100E-01 0.196E-01
DAV: 11 -0.242861677299E+04 -0.18904E-02 -0.27807E-03 2382 0.108E-01 0.282E-01
DAV: 12 -0.242861683156E+04 -0.58574E-04 -0.15200E-03 1905 0.360E-02 0.321E-01
DAV: 13 -0.242861690537E+04 -0.73807E-04 -0.40386E-05 1995 0.619E-03 0.330E-01
DAV: 14 -0.242861721091E+04 -0.30555E-03 -0.79736E-06 1518 0.134E-02 0.339E-01
DAV: 15 -0.242861647106E+04 0.73985E-03 -0.45086E-05 2040 0.282E-02 0.309E-01
DAV: 16 -0.242861465483E+04 0.18162E-02 -0.19854E-03 2679 0.957E-02 0.202E-01
DAV: 17 -0.242861349901E+04 0.11558E-02 -0.17596E-03 2400 0.988E-02 0.140E-01
DAV: 18 -0.242861267059E+04 0.82842E-03 -0.38675E-03 2211 0.117E-01 0.107E-01
DAV: 19 -0.242861241508E+04 0.25551E-03 -0.16234E-03 1995 0.608E-02 0.162E-01
DAV: 20 -0.242861228544E+04 0.12964E-03 -0.25105E-04 2130 0.216E-02 0.177E-01
DAV: 21 -0.242861232778E+04 -0.42336E-04 -0.29957E-05 1743 0.779E-03 0.177E-01
DAV: 22 -0.242861283461E+04 -0.50683E-03 -0.80035E-04 2814 0.825E-02 0.112E-01
DAV: 23 -0.242861293535E+04 -0.10074E-03 -0.98708E-04 1914 0.296E-02 0.935E-02
DAV: 24 -0.242861269764E+04 0.23771E-03 -0.43601E-05 2013 0.216E-02 0.915E-02
DAV: 25 -0.242861303743E+04 -0.33978E-03 -0.37468E-05 2067 0.369E-02 0.862E-02
DAV: 26 -0.242861333795E+04 -0.30053E-03 -0.32718E-04 2391 0.341E-02 0.993E-02
DAV: 27 -0.242861337567E+04 -0.37713E-04 -0.15395E-04 1887 0.123E-02 0.108E-01
DAV: 28 -0.242861341311E+04 -0.37441E-04 -0.23176E-06 1275 0.380E-03 0.110E-01
DAV: 29 -0.242861354673E+04 -0.13363E-03 -0.16679E-05 1698 0.127E-02 0.117E-01
DAV: 30 -0.242861378921E+04 -0.24247E-03 -0.75243E-05 2121 0.230E-02 0.131E-01
DAV: 31 -0.242861397523E+04 -0.18602E-03 -0.15001E-04 2058 0.191E-02 0.150E-01
DAV: 32 -0.242861391843E+04 0.56801E-04 -0.27797E-05 1608 0.690E-03 0.151E-01
DAV: 33 -0.242861389639E+04 0.22042E-04 -0.52932E-06 996 0.280E-03 0.149E-01
DAV: 34 -0.242861390466E+04 -0.82700E-05 -0.79532E-07 942 0.118E-03
36 F= -.24286139E+04 E0= -.24286249E+04 d E =-.207838E-02
curvature: -1.45 expect dE=-0.717E-02 dE for cont linesearch -0.163E-03
ZBRENT: increasing intervall
opt : 0.6225 next Energy= -2428.614506 (dE=-0.268E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861383993E+04 0.56459E-04 -0.16379E-01 1704 0.490E-01 0.187E-01
DAV: 2 -0.242861326318E+04 0.57675E-03 -0.75140E-03 2184 0.110E-01 0.136E-01
DAV: 3 -0.242861276752E+04 0.49566E-03 -0.36678E-03 2040 0.606E-02 0.994E-02
DAV: 4 -0.242861196166E+04 0.80586E-03 -0.56324E-04 2301 0.557E-02 0.939E-02
DAV: 5 -0.242861265521E+04 -0.69354E-03 -0.30787E-04 2112 0.440E-02 0.744E-02
DAV: 6 -0.242861386841E+04 -0.12132E-02 -0.16404E-03 2733 0.116E-01 0.836E-02
DAV: 7 -0.242861587640E+04 -0.20080E-02 -0.41472E-03 2427 0.147E-01 0.153E-01
DAV: 8 -0.242861700233E+04 -0.11259E-02 -0.32087E-03 2031 0.715E-02 0.214E-01
DAV: 9 -0.242861777192E+04 -0.76959E-03 -0.21186E-04 2661 0.378E-02 0.226E-01
DAV: 10 -0.242861282185E+04 0.49501E-02 -0.36366E-03 2670 0.272E-01 0.218E-01
DAV: 11 -0.242861106804E+04 0.17538E-02 -0.87588E-03 2076 0.138E-01 0.214E-01
DAV: 12 -0.242861089907E+04 0.16896E-03 -0.27672E-03 1995 0.568E-02 0.185E-01
DAV: 13 -0.242861215416E+04 -0.12551E-02 -0.17606E-04 2526 0.665E-02 0.118E-01
DAV: 14 -0.242861471676E+04 -0.25626E-02 -0.23090E-03 2517 0.222E-01 0.833E-02
DAV: 15 -0.242861782870E+04 -0.31119E-02 -0.71896E-03 2202 0.169E-01 0.158E-01
DAV: 16 -0.242861911022E+04 -0.12815E-02 -0.45495E-03 2031 0.748E-02 0.210E-01
DAV: 17 -0.242861919377E+04 -0.83559E-04 -0.15406E-04 1950 0.120E-02 0.213E-01
DAV: 18 -0.242861914929E+04 0.44481E-04 -0.45145E-06 1176 0.260E-03 0.214E-01
DAV: 19 -0.242861949318E+04 -0.34389E-03 -0.49553E-06 1500 0.123E-02 0.218E-01
DAV: 20 -0.242861794933E+04 0.15439E-02 -0.97538E-05 2220 0.576E-02 0.200E-01
DAV: 21 -0.242861624215E+04 0.17072E-02 -0.71253E-04 2391 0.800E-02 0.172E-01
DAV: 22 -0.242861494988E+04 0.12923E-02 -0.11123E-03 2310 0.838E-02 0.147E-01
DAV: 23 -0.242861394806E+04 0.10018E-02 -0.84500E-04 2247 0.838E-02 0.137E-01
DAV: 24 -0.242861355018E+04 0.39788E-03 -0.11677E-03 2040 0.548E-02 0.111E-01
DAV: 25 -0.242861304845E+04 0.50173E-03 -0.51256E-05 2193 0.424E-02 0.120E-01
DAV: 26 -0.242861301045E+04 0.37996E-04 -0.21150E-04 1959 0.134E-02 0.111E-01
DAV: 27 -0.242861223800E+04 0.77246E-03 -0.87755E-05 2319 0.535E-02 0.136E-01
DAV: 28 -0.242861203597E+04 0.20203E-03 -0.25782E-04 1977 0.177E-02 0.136E-01
DAV: 29 -0.242861196973E+04 0.66237E-04 -0.37653E-05 1833 0.747E-03 0.134E-01
DAV: 30 -0.242861209562E+04 -0.12589E-03 -0.12670E-06 1374 0.780E-03 0.128E-01
DAV: 31 -0.242861259952E+04 -0.50389E-03 -0.67856E-05 2220 0.341E-02 0.114E-01
DAV: 32 -0.242861435737E+04 -0.17579E-02 -0.87995E-04 2598 0.156E-01 0.871E-02
DAV: 33 -0.242861649293E+04 -0.21356E-02 -0.32866E-03 2274 0.142E-01 0.125E-01
DAV: 34 -0.242861676326E+04 -0.27032E-03 -0.27526E-03 1923 0.477E-02 0.156E-01
DAV: 35 -0.242861691885E+04 -0.15559E-03 -0.33439E-05 1914 0.944E-03 0.157E-01
DAV: 36 -0.242861692486E+04 -0.60183E-05 -0.13338E-05 1284 0.349E-03
37 F= -.24286169E+04 E0= -.24286259E+04 d E =-.509859E-02
curvature: -5.34 expect dE=-0.323E-01 dE for cont linesearch -0.182E-03
ZBRENT: increasing intervall
opt : 0.9955 next Energy= -2428.617020 (dE=-0.519E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861545939E+04 0.14595E-02 -0.65532E-01 1704 0.980E-01 0.265E-01
DAV: 2 -0.242861455068E+04 0.90871E-03 -0.21270E-02 2157 0.190E-01 0.178E-01
DAV: 3 -0.242861369409E+04 0.85659E-03 -0.80600E-03 2040 0.930E-02 0.126E-01
DAV: 4 -0.242861267557E+04 0.10185E-02 -0.11440E-03 2049 0.670E-02 0.834E-02
DAV: 5 -0.242861049387E+04 0.21817E-02 -0.97143E-04 2616 0.115E-01 0.116E-01
DAV: 6 -0.242861291504E+04 -0.24212E-02 -0.82004E-04 2472 0.133E-01 0.750E-02
DAV: 7 -0.242861478569E+04 -0.18707E-02 -0.33325E-03 2544 0.123E-01 0.116E-01
DAV: 8 -0.242861810175E+04 -0.33161E-02 -0.30459E-03 2400 0.157E-01 0.190E-01
DAV: 9 -0.242861180160E+04 0.63001E-02 -0.58896E-03 2535 0.297E-01 0.162E-01
DAV: 10 -0.242860925226E+04 0.25493E-02 -0.98679E-03 2283 0.157E-01 0.176E-01
DAV: 11 -0.242860603561E+04 0.32166E-02 -0.41648E-03 2391 0.122E-01 0.265E-01
DAV: 12 -0.242860970876E+04 -0.36732E-02 -0.26632E-03 2229 0.116E-01 0.140E-01
DAV: 13 -0.242860553854E+04 0.41702E-02 -0.45208E-04 2571 0.125E-01 0.283E-01
DAV: 14 -0.242860672807E+04 -0.11895E-02 -0.22982E-04 2004 0.325E-02 0.246E-01
DAV: 15 -0.242861306199E+04 -0.63339E-02 -0.64860E-03 2877 0.341E-01 0.920E-02
DAV: 16 -0.242862103748E+04 -0.79755E-02 -0.19583E-02 2436 0.336E-01 0.228E-01
DAV: 17 -0.242862240069E+04 -0.13632E-02 -0.14752E-02 1896 0.109E-01 0.313E-01
DAV: 18 -0.242862118071E+04 0.12200E-02 -0.14803E-04 2094 0.362E-02 0.300E-01
DAV: 19 -0.242862105461E+04 0.12610E-03 -0.17774E-04 1932 0.140E-02 0.287E-01
DAV: 20 -0.242862299725E+04 -0.19426E-02 -0.13285E-04 2400 0.537E-02 0.314E-01
DAV: 21 -0.242861694370E+04 0.60536E-02 -0.13957E-03 2904 0.185E-01 0.222E-01
DAV: 22 -0.242861420881E+04 0.27349E-02 -0.49405E-03 2373 0.144E-01 0.145E-01
DAV: 23 -0.242861149063E+04 0.27182E-02 -0.39970E-03 2436 0.184E-01 0.124E-01
DAV: 24 -0.242861091206E+04 0.57856E-03 -0.61255E-03 2031 0.999E-02 0.150E-01
DAV: 25 -0.242861074705E+04 0.16501E-03 -0.41206E-04 2022 0.217E-02 0.160E-01
DAV: 26 -0.242861079798E+04 -0.50922E-04 -0.19905E-05 1518 0.546E-03 0.160E-01
DAV: 27 -0.242861109795E+04 -0.29997E-03 -0.41230E-06 1518 0.166E-02 0.152E-01
DAV: 28 -0.242861083135E+04 0.26660E-03 -0.22045E-06 1536 0.152E-02 0.158E-01
DAV: 29 -0.242860844142E+04 0.23899E-02 -0.56002E-04 2751 0.957E-02 0.233E-01
DAV: 30 -0.242860889439E+04 -0.45297E-03 -0.51607E-04 1923 0.230E-02 0.220E-01
DAV: 31 -0.242860885776E+04 0.36638E-04 -0.36287E-05 1815 0.618E-03 0.218E-01
DAV: 32 -0.242860920487E+04 -0.34711E-03 -0.80611E-06 1518 0.128E-02 0.208E-01
DAV: 33 -0.242860919305E+04 0.11821E-04 -0.11045E-05 1257 0.304E-03 0.208E-01
DAV: 34 -0.242860894267E+04 0.25038E-03 -0.23509E-06 1410 0.869E-03 0.215E-01
DAV: 35 -0.242860898003E+04 -0.37366E-04 -0.21635E-06 1383 0.756E-03 0.210E-01
DAV: 36 -0.242860838726E+04 0.59277E-03 -0.31520E-05 1914 0.209E-02 0.223E-01
DAV: 37 -0.242860864008E+04 -0.25282E-03 -0.21243E-05 1617 0.112E-02 0.214E-01
DAV: 38 -0.242860871134E+04 -0.71259E-04 -0.22737E-05 1653 0.510E-03 0.211E-01
DAV: 39 -0.242860871321E+04 -0.18786E-05 -0.13773E-06 960 0.125E-03
38 F= -.24286087E+04 E0= -.24286292E+04 d E =0.311306E-02
curvature: -2.79 expect dE=-0.107E+00 dE for cont linesearch -0.320E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6773 next Energy= -2428.616963 (dE=-0.514E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860979549E+04 -0.10842E-02 -0.47686E-01 1704 0.836E-01 0.245E-01
DAV: 2 -0.242860701771E+04 0.27778E-02 -0.11256E-02 2049 0.147E-01 0.270E-01
DAV: 3 -0.242860681641E+04 0.20131E-03 -0.16735E-03 1950 0.409E-02 0.265E-01
DAV: 4 -0.242860750253E+04 -0.68612E-03 -0.84659E-05 2031 0.170E-02 0.253E-01
DAV: 5 -0.242861151764E+04 -0.40151E-02 -0.34230E-03 2589 0.132E-01 0.317E-01
DAV: 6 -0.242861434073E+04 -0.28231E-02 -0.49640E-03 2247 0.136E-01 0.418E-01
DAV: 7 -0.242861764615E+04 -0.33054E-02 -0.18325E-03 2247 0.181E-01 0.543E-01
DAV: 8 -0.242862094917E+04 -0.33030E-02 -0.43359E-03 2094 0.148E-01 0.637E-01
DAV: 9 -0.242861589787E+04 0.50513E-02 -0.54354E-03 2103 0.206E-01 0.418E-01
DAV: 10 -0.242860909085E+04 0.68070E-02 -0.60770E-03 2364 0.259E-01 0.274E-01
DAV: 11 -0.242860576653E+04 0.33243E-02 -0.96144E-03 2049 0.143E-01 0.258E-01
DAV: 12 -0.242860532382E+04 0.44271E-03 -0.26657E-03 1995 0.557E-02 0.269E-01
DAV: 13 -0.242860461700E+04 0.70682E-03 -0.14899E-04 2040 0.218E-02 0.268E-01
DAV: 14 -0.242860353209E+04 0.10849E-02 -0.12103E-04 2283 0.370E-02 0.279E-01
DAV: 15 -0.242859965984E+04 0.38722E-02 -0.25889E-03 2490 0.108E-01 0.355E-01
DAV: 16 -0.242860190963E+04 -0.22498E-02 -0.41271E-03 2112 0.722E-02 0.311E-01
DAV: 17 -0.242860115347E+04 0.75616E-03 -0.12069E-03 2022 0.524E-02 0.359E-01
DAV: 18 -0.242860245585E+04 -0.13024E-02 -0.65173E-04 2094 0.337E-02 0.341E-01
DAV: 19 -0.242860180051E+04 0.65534E-03 -0.28884E-04 2544 0.304E-02 0.339E-01
DAV: 20 -0.242860237549E+04 -0.57498E-03 -0.74491E-04 2022 0.316E-02 0.345E-01
DAV: 21 -0.242860587053E+04 -0.34950E-02 -0.30936E-03 2112 0.726E-02 0.371E-01
DAV: 22 -0.242860572676E+04 0.14377E-03 -0.60181E-04 1914 0.247E-02 0.371E-01
DAV: 23 -0.242860572493E+04 0.18378E-05 -0.10161E-05 1491 0.317E-03
39 F= -.24286057E+04 E0= -.24286351E+04 d E =0.610135E-02
curvature: -0.03 expect dE=-0.133E-02 dE for cont linesearch -0.215E-04
ZBRENT: interpolating
opt : 0.6327 next Energy= -2428.616932 (dE=-0.511E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860596633E+04 -0.23957E-03 -0.93761E-03 1734 0.117E-01 0.370E-01
DAV: 2 -0.242859576654E+04 0.10200E-01 -0.27194E-02 2688 0.197E-01 0.421E-01
DAV: 3 -0.242859056295E+04 0.52036E-02 -0.68753E-03 2031 0.995E-02 0.429E-01
DAV: 4 -0.242859662269E+04 -0.60597E-02 -0.42406E-03 2292 0.106E-01 0.359E-01
DAV: 5 -0.242860289809E+04 -0.62754E-02 -0.54406E-03 2787 0.212E-01 0.269E-01
DAV: 6 -0.242860713368E+04 -0.42356E-02 -0.11832E-02 2409 0.191E-01 0.243E-01
DAV: 7 -0.242861098786E+04 -0.38542E-02 -0.35291E-03 2094 0.165E-01 0.247E-01
DAV: 8 -0.242861675404E+04 -0.57662E-02 -0.26162E-03 2751 0.209E-01 0.295E-01
DAV: 9 -0.242861735241E+04 -0.59837E-03 -0.58159E-03 1914 0.750E-02 0.355E-01
DAV: 10 -0.242861843516E+04 -0.10828E-02 -0.94240E-05 2292 0.324E-02 0.366E-01
DAV: 11 -0.242861372741E+04 0.47078E-02 -0.56533E-04 2742 0.133E-01 0.311E-01
DAV: 12 -0.242859682546E+04 0.16902E-01 -0.18964E-02 3084 0.601E-01 0.353E-01
DAV: 13 -0.242859765462E+04 -0.82916E-03 -0.16259E-01 2409 0.555E-01 0.138E+00
DAV: 14 -0.242859911361E+04 -0.14590E-02 -0.36083E-02 1932 0.198E-01 0.135E+00
DAV: 15 -0.242860439472E+04 -0.52811E-02 -0.59108E-03 2724 0.126E-01 0.166E+00
DAV: 16 -0.242860591319E+04 -0.15185E-02 -0.31209E-03 1995 0.580E-02 0.177E+00
DAV: 17 -0.242859676562E+04 0.91476E-02 -0.64250E-03 2868 0.108E-01 0.147E+00
DAV: 18 -0.242859564332E+04 0.11223E-02 -0.13446E-03 1995 0.435E-02 0.144E+00
DAV: 19 -0.242859390539E+04 0.17379E-02 -0.11216E-02 2886 0.159E-01 0.105E+00
DAV: 20 -0.242859342923E+04 0.47616E-03 -0.26648E-03 2067 0.855E-02 0.103E+00
DAV: 21 -0.242859311794E+04 0.31129E-03 -0.13380E-03 2355 0.760E-02 0.973E-01
DAV: 22 -0.242859494208E+04 -0.18241E-02 -0.25041E-03 2247 0.735E-02 0.105E+00
DAV: 23 -0.242859698205E+04 -0.20400E-02 -0.16540E-03 2130 0.722E-02 0.109E+00
DAV: 24 -0.242859552349E+04 0.14586E-02 -0.39656E-03 2625 0.152E-01 0.891E-01
DAV: 25 -0.242860166795E+04 -0.61445E-02 -0.60130E-03 2049 0.119E-01 0.976E-01
DAV: 26 -0.242859955164E+04 0.21163E-02 -0.55304E-03 2238 0.104E-01 0.818E-01
DAV: 27 -0.242859973261E+04 -0.18097E-03 -0.13056E-03 1923 0.367E-02 0.811E-01
DAV: 28 -0.242859990826E+04 -0.17566E-03 -0.33927E-05 1914 0.947E-03 0.804E-01
DAV: 29 -0.242860021671E+04 -0.30844E-03 -0.42626E-05 1743 0.184E-02 0.789E-01
DAV: 30 -0.242859528517E+04 0.49315E-02 -0.47525E-03 2625 0.102E-01 0.653E-01
DAV: 31 -0.242859521229E+04 0.72877E-04 -0.72392E-04 1986 0.260E-02 0.650E-01
DAV: 32 -0.242859495571E+04 0.25658E-03 -0.70145E-05 1977 0.888E-03 0.640E-01
DAV: 33 -0.242859496930E+04 -0.13587E-04 -0.56525E-06 1149 0.286E-03 0.640E-01
DAV: 34 -0.242859514899E+04 -0.17969E-03 -0.11918E-04 1536 0.168E-02 0.614E-01
DAV: 35 -0.242859675990E+04 -0.16109E-02 -0.14221E-03 2814 0.725E-02 0.536E-01
DAV: 36 -0.242859994869E+04 -0.31888E-02 -0.14989E-03 2463 0.973E-02 0.494E-01
DAV: 37 -0.242860352901E+04 -0.35803E-02 -0.44764E-03 2625 0.134E-01 0.409E-01
DAV: 38 -0.242860396483E+04 -0.43582E-03 -0.24797E-03 1905 0.496E-02 0.420E-01
DAV: 39 -0.242860292540E+04 0.10394E-02 -0.40521E-05 1698 0.287E-02 0.427E-01
DAV: 40 -0.242860540040E+04 -0.24750E-02 -0.86318E-05 2184 0.602E-02 0.428E-01
DAV: 41 -0.242860534563E+04 0.54770E-04 -0.17476E-04 1986 0.108E-02 0.436E-01
DAV: 42 -0.242860522139E+04 0.12424E-03 -0.48373E-06 1185 0.367E-03 0.435E-01
DAV: 43 -0.242860537508E+04 -0.15369E-03 -0.35055E-05 1536 0.877E-03 0.438E-01
DAV: 44 -0.242860568550E+04 -0.31043E-03 -0.82872E-04 2427 0.355E-02 0.471E-01
DAV: 45 -0.242860566069E+04 0.24815E-04 -0.20174E-04 1977 0.143E-02 0.460E-01
DAV: 46 -0.242860570400E+04 -0.43318E-04 -0.11610E-05 1257 0.402E-03 0.459E-01
DAV: 47 -0.242860505699E+04 0.64702E-03 -0.61634E-04 2130 0.361E-02 0.499E-01
DAV: 48 -0.242860497311E+04 0.83881E-04 -0.23912E-04 1995 0.150E-02 0.475E-01
DAV: 49 -0.242860438879E+04 0.58432E-03 -0.12177E-03 2211 0.357E-02 0.420E-01
DAV: 50 -0.242860465969E+04 -0.27090E-03 -0.12259E-04 1932 0.113E-02 0.419E-01
DAV: 51 -0.242860500718E+04 -0.34749E-03 -0.18034E-05 1464 0.107E-02 0.414E-01
DAV: 52 -0.242861209212E+04 -0.70849E-02 -0.81589E-02 2967 0.395E-01 0.315E-01
DAV: 53 -0.242861564718E+04 -0.35551E-02 -0.13218E-02 1995 0.115E-01 0.380E-01
DAV: 54 -0.242861662514E+04 -0.97796E-03 -0.15369E-03 2085 0.659E-02 0.370E-01
DAV: 55 -0.242861858472E+04 -0.19596E-02 -0.48657E-04 2796 0.874E-02 0.372E-01
DAV: 56 -0.242862000050E+04 -0.14158E-02 -0.12942E-03 2040 0.595E-02 0.397E-01
DAV: 57 -0.242861389404E+04 0.61065E-02 -0.26007E-03 2283 0.224E-01 0.355E-01
DAV: 58 -0.242861521264E+04 -0.13186E-02 -0.30955E-03 2193 0.112E-01 0.370E-01
DAV: 59 -0.242861857863E+04 -0.33660E-02 -0.25948E-03 2076 0.120E-01 0.389E-01
DAV: 60 -0.242862203139E+04 -0.34528E-02 -0.22285E-03 2328 0.111E-01 0.429E-01
DAV: 61 -0.242862628642E+04 -0.42550E-02 -0.20641E-03 2238 0.114E-01 0.504E-01
DAV: 62 -0.242864964122E+04 -0.23355E-01 -0.93126E-03 3048 0.422E-01 0.739E-01
DAV: 63 -0.242865620697E+04 -0.65657E-02 -0.22056E-02 1959 0.144E-01 0.926E-01
DAV: 64 -0.242865759869E+04 -0.13917E-02 -0.79027E-04 2112 0.372E-02 0.951E-01
DAV: 65 -0.242865724872E+04 0.34997E-03 -0.74281E-05 1887 0.105E-02 0.953E-01
DAV: 66 -0.242865734270E+04 -0.93979E-04 -0.35080E-06 1176 0.545E-03 0.953E-01
DAV: 67 -0.242865396962E+04 0.33731E-02 -0.55433E-04 2454 0.610E-02 0.946E-01
DAV: 68 -0.242865230726E+04 0.16624E-02 -0.90997E-04 2085 0.524E-02 0.958E-01
DAV: 69 -0.242864614899E+04 0.61583E-02 -0.49082E-04 2580 0.889E-02 0.920E-01
DAV: 70 -0.242863792450E+04 0.82245E-02 -0.17007E-03 2553 0.135E-01 0.865E-01
DAV: 71 -0.242863466119E+04 0.32633E-02 -0.32711E-03 2058 0.823E-02 0.790E-01
DAV: 72 -0.242865040421E+04 -0.15743E-01 -0.47945E-03 2877 0.296E-01 0.915E-01
DAV: 73 -0.242865187608E+04 -0.14719E-02 -0.85597E-03 1941 0.832E-02 0.998E-01
DAV: 74 -0.242864730412E+04 0.45720E-02 -0.97768E-04 2688 0.103E-01 0.101E+00
DAV: 75 -0.242863650584E+04 0.10798E-01 -0.42374E-03 2517 0.221E-01 0.993E-01
DAV: 76 -0.242863260091E+04 0.39049E-02 -0.86901E-03 2058 0.128E-01 0.934E-01
DAV: 77 -0.242863192004E+04 0.68088E-03 -0.48696E-03 2247 0.227E-01 0.793E-01
DAV: 78 -0.242862827694E+04 0.36431E-02 -0.34483E-03 2022 0.951E-02 0.752E-01
DAV: 79 -0.242862091544E+04 0.73615E-02 -0.31341E-03 2886 0.179E-01 0.685E-01
DAV: 80 -0.242862126438E+04 -0.34894E-03 -0.49059E-03 1923 0.692E-02 0.610E-01
DAV: 81 -0.242862120708E+04 0.57304E-04 -0.12587E-04 2076 0.149E-02 0.616E-01
DAV: 82 -0.242861256530E+04 0.86418E-02 -0.91772E-03 2661 0.202E-01 0.327E-01
DAV: 83 -0.242860653782E+04 0.60275E-02 -0.58070E-03 2490 0.238E-01 0.237E-01
DAV: 84 -0.242860424442E+04 0.22934E-02 -0.13729E-02 2031 0.179E-01 0.204E-01
DAV: 85 -0.242860017801E+04 0.40664E-02 -0.84612E-04 2985 0.141E-01 0.269E-01
DAV: 86 -0.242860086762E+04 -0.68962E-03 -0.19845E-03 1923 0.494E-02 0.270E-01
DAV: 87 -0.242860212604E+04 -0.12584E-02 -0.16098E-04 2292 0.456E-02 0.246E-01
DAV: 88 -0.242860464128E+04 -0.25152E-02 -0.83240E-04 2688 0.104E-01 0.206E-01
DAV: 89 -0.242860427337E+04 0.36792E-03 -0.88076E-04 1968 0.366E-02 0.217E-01
DAV: 90 -0.242860504277E+04 -0.76940E-03 -0.84775E-05 2085 0.295E-02 0.212E-01
DAV: 91 -0.242860562011E+04 -0.57734E-03 -0.86426E-05 1977 0.221E-02 0.213E-01
DAV: 92 -0.242860274723E+04 0.28729E-02 -0.41582E-04 2481 0.105E-01 0.226E-01
DAV: 93 -0.242860544959E+04 -0.27024E-02 -0.48409E-04 2652 0.115E-01 0.179E-01
DAV: 94 -0.242860793338E+04 -0.24838E-02 -0.29542E-03 2562 0.135E-01 0.159E-01
DAV: 95 -0.242861100829E+04 -0.30749E-02 -0.26026E-03 2454 0.142E-01 0.191E-01
DAV: 96 -0.242861329716E+04 -0.22889E-02 -0.33083E-03 2049 0.996E-02 0.251E-01
DAV: 97 -0.242861243455E+04 0.86262E-03 -0.72068E-04 2049 0.421E-02 0.260E-01
DAV: 98 -0.242861256949E+04 -0.13495E-03 -0.16790E-04 1896 0.146E-02 0.242E-01
DAV: 99 -0.242861295024E+04 -0.38075E-03 -0.93113E-06 1446 0.141E-02 0.243E-01
DAV: 100 -0.242861365207E+04 -0.70183E-03 -0.52333E-05 1977 0.252E-02 0.251E-01
DAV: 101 -0.242861222872E+04 0.14234E-02 -0.81841E-05 2265 0.492E-02 0.233E-01
DAV: 102 -0.242861024006E+04 0.19887E-02 -0.74686E-04 2814 0.798E-02 0.200E-01
DAV: 103 -0.242861065844E+04 -0.41838E-03 -0.56474E-04 1977 0.260E-02 0.185E-01
DAV: 104 -0.242861116710E+04 -0.50867E-03 -0.73580E-05 2175 0.248E-02 0.190E-01
DAV: 105 -0.242861138096E+04 -0.21385E-03 -0.73331E-05 2022 0.152E-02 0.191E-01
DAV: 106 -0.242861153569E+04 -0.15473E-03 -0.18447E-05 1554 0.876E-03 0.188E-01
DAV: 107 -0.242861298976E+04 -0.14541E-02 -0.17652E-04 2364 0.538E-02 0.190E-01
DAV: 108 -0.242861421569E+04 -0.12259E-02 -0.33995E-04 2175 0.439E-02 0.203E-01
DAV: 109 -0.242861449824E+04 -0.28255E-03 -0.26712E-04 1995 0.183E-02 0.211E-01
DAV: 110 -0.242861453775E+04 -0.39514E-04 -0.10391E-05 1446 0.595E-03 0.210E-01
DAV: 111 -0.242861430776E+04 0.22999E-03 -0.60566E-06 1374 0.733E-03 0.209E-01
DAV: 112 -0.242861361835E+04 0.68941E-03 -0.10341E-04 2067 0.224E-02 0.211E-01
DAV: 113 -0.242861367853E+04 -0.60184E-04 -0.31401E-05 1743 0.591E-03 0.209E-01
DAV: 114 -0.242861329485E+04 0.38368E-03 -0.58708E-06 1491 0.129E-02 0.206E-01
DAV: 115 -0.242861079676E+04 0.24981E-02 -0.34231E-04 2526 0.905E-02 0.190E-01
DAV: 116 -0.242860960066E+04 0.11961E-02 -0.77360E-04 2094 0.550E-02 0.184E-01
DAV: 117 -0.242860730489E+04 0.22958E-02 -0.31332E-04 2337 0.979E-02 0.205E-01
DAV: 118 -0.242860670075E+04 0.60414E-03 -0.14280E-03 2031 0.452E-02 0.189E-01
DAV: 119 -0.242860668975E+04 0.10994E-04 -0.15546E-04 1977 0.127E-02 0.185E-01
DAV: 120 -0.242860660334E+04 0.86414E-04 -0.25876E-06 1302 0.394E-03 0.185E-01
DAV: 121 -0.242860644796E+04 0.15537E-03 -0.51608E-06 1437 0.861E-03 0.188E-01
DAV: 122 -0.242861038966E+04 -0.39417E-02 -0.78633E-04 2913 0.168E-01 0.196E-01
DAV: 123 -0.242860690056E+04 0.34891E-02 -0.62938E-04 2571 0.145E-01 0.219E-01
DAV: 124 -0.242860653979E+04 0.36077E-03 -0.40353E-04 2058 0.223E-02 0.218E-01
DAV: 125 -0.242860540006E+04 0.11397E-02 -0.59000E-05 2184 0.456E-02 0.232E-01
DAV: 126 -0.242860526397E+04 0.13609E-03 -0.21728E-04 1941 0.139E-02 0.224E-01
DAV: 127 -0.242859816885E+04 0.70951E-02 -0.89700E-04 2931 0.213E-01 0.327E-01
DAV: 128 -0.242859763517E+04 0.53367E-03 -0.37059E-03 1977 0.526E-02 0.312E-01
DAV: 129 -0.242859690296E+04 0.73221E-03 -0.76085E-05 2130 0.197E-02 0.328E-01
DAV: 130 -0.242859880393E+04 -0.19010E-02 -0.25635E-04 2112 0.459E-02 0.285E-01
DAV: 131 -0.242860006403E+04 -0.12601E-02 -0.21131E-04 2220 0.415E-02 0.258E-01
DAV: 132 -0.242860011095E+04 -0.46916E-04 -0.38422E-04 2256 0.424E-02 0.257E-01
DAV: 133 -0.242860007172E+04 0.39231E-04 -0.20333E-04 1914 0.152E-02 0.257E-01
DAV: 134 -0.242860122492E+04 -0.11532E-02 -0.42235E-05 1977 0.355E-02 0.242E-01
DAV: 135 -0.242860526802E+04 -0.40431E-02 -0.99760E-04 2805 0.148E-01 0.184E-01
DAV: 136 -0.242860751861E+04 -0.22506E-02 -0.24022E-03 2166 0.928E-02 0.177E-01
DAV: 137 -0.242860798208E+04 -0.46347E-03 -0.12006E-03 1977 0.396E-02 0.170E-01
DAV: 138 -0.242860912300E+04 -0.11409E-02 -0.79063E-05 2247 0.442E-02 0.169E-01
DAV: 139 -0.242860952728E+04 -0.40428E-03 -0.13752E-04 2013 0.198E-02 0.172E-01
DAV: 140 -0.242860953163E+04 -0.43547E-05 -0.43553E-05 1995 0.179E-02
40 F= -.24286095E+04 E0= -.24286315E+04 d E =0.229465E-02
curvature: -0.01 expect dE=-0.354E-03 dE for cont linesearch -0.235E-05
ZBRENT: interpolating
opt : 0.6254 next Energy= -2428.616927 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860981766E+04 -0.29039E-03 -0.33935E-04 1995 0.340E-02 0.170E-01
DAV: 2 -0.242860684880E+04 0.29689E-02 -0.23287E-03 2526 0.105E-01 0.139E-01
DAV: 3 -0.242860469688E+04 0.21519E-02 -0.27643E-03 2301 0.889E-02 0.151E-01
DAV: 4 -0.242860381638E+04 0.88050E-03 -0.13281E-03 2049 0.496E-02 0.148E-01
DAV: 5 -0.242860606678E+04 -0.22504E-02 -0.48010E-04 2175 0.788E-02 0.143E-01
DAV: 6 -0.242861273418E+04 -0.66674E-02 -0.49412E-03 2760 0.302E-01 0.198E-01
DAV: 7 -0.242861216838E+04 0.56581E-03 -0.55367E-03 1941 0.760E-02 0.188E-01
DAV: 8 -0.242860963302E+04 0.25354E-02 -0.78131E-04 2913 0.121E-01 0.170E-01
DAV: 9 -0.242860820018E+04 0.14328E-02 -0.29762E-03 2373 0.103E-01 0.183E-01
DAV: 10 -0.242860801589E+04 0.18429E-03 -0.14771E-03 2013 0.442E-02 0.206E-01
DAV: 11 -0.242860776178E+04 0.25411E-03 -0.54932E-05 1986 0.112E-02 0.202E-01
DAV: 12 -0.242860799057E+04 -0.22879E-03 -0.86632E-04 2022 0.411E-02 0.243E-01
DAV: 13 -0.242861213472E+04 -0.41442E-02 -0.47934E-03 2814 0.266E-01 0.271E-01
DAV: 14 -0.242861547804E+04 -0.33433E-02 -0.10701E-02 2058 0.159E-01 0.296E-01
DAV: 15 -0.242862183301E+04 -0.63550E-02 -0.29785E-03 2571 0.203E-01 0.340E-01
DAV: 16 -0.242860092947E+04 0.20904E-01 -0.23149E-02 2652 0.687E-01 0.227E-01
DAV: 17 -0.242860063786E+04 0.29161E-03 -0.34663E-02 1986 0.169E-01 0.237E-01
DAV: 18 -0.242860866751E+04 -0.80297E-02 -0.12371E-02 2688 0.352E-01 0.189E-01
DAV: 19 -0.242862228765E+04 -0.13620E-01 -0.32488E-02 2463 0.486E-01 0.294E-01
DAV: 20 -0.242861630078E+04 0.59869E-02 -0.16822E-02 2076 0.234E-01 0.302E-01
DAV: 21 -0.242861080270E+04 0.54981E-02 -0.62312E-03 2805 0.200E-01 0.201E-01
DAV: 22 -0.242860534032E+04 0.54624E-02 -0.68712E-03 2859 0.247E-01 0.178E-01
DAV: 23 -0.242860260654E+04 0.27338E-02 -0.65424E-03 2085 0.147E-01 0.219E-01
DAV: 24 -0.242859567725E+04 0.69293E-02 -0.10607E-02 3111 0.235E-01 0.329E-01
DAV: 25 -0.242859539832E+04 0.27893E-03 -0.64927E-03 1959 0.740E-02 0.375E-01
DAV: 26 -0.242859577828E+04 -0.37996E-03 -0.22707E-04 2058 0.185E-02 0.367E-01
DAV: 27 -0.242859550333E+04 0.27495E-03 -0.14937E-04 1536 0.126E-02 0.379E-01
DAV: 28 -0.242859291142E+04 0.25919E-02 -0.63081E-03 2697 0.970E-02 0.517E-01
DAV: 29 -0.242859282924E+04 0.82180E-04 -0.62794E-04 1923 0.197E-02 0.523E-01
DAV: 30 -0.242859370050E+04 -0.87125E-03 -0.82936E-04 2184 0.391E-02 0.464E-01
DAV: 31 -0.242859313040E+04 0.57010E-03 -0.78532E-04 1968 0.293E-02 0.512E-01
DAV: 32 -0.242859156161E+04 0.15688E-02 -0.13088E-04 2121 0.229E-02 0.518E-01
DAV: 33 -0.242859172564E+04 -0.16403E-03 -0.18721E-04 1923 0.108E-02 0.504E-01
DAV: 34 -0.242859182526E+04 -0.99619E-04 -0.11375E-05 1347 0.593E-03 0.499E-01
DAV: 35 -0.242859197955E+04 -0.15429E-03 -0.34451E-05 1302 0.519E-03 0.491E-01
DAV: 36 -0.242859220095E+04 -0.22140E-03 -0.12329E-04 1581 0.133E-02 0.472E-01
DAV: 37 -0.242859155287E+04 0.64809E-03 -0.22384E-03 2139 0.384E-02 0.423E-01
DAV: 38 -0.242859046432E+04 0.10885E-02 -0.53601E-04 2076 0.272E-02 0.440E-01
DAV: 39 -0.242859037876E+04 0.85562E-04 -0.85107E-05 1914 0.921E-03 0.448E-01
DAV: 40 -0.242859059217E+04 -0.21341E-03 -0.56656E-05 1806 0.826E-03 0.456E-01
DAV: 41 -0.242859043719E+04 0.15498E-03 -0.10720E-04 1437 0.794E-03 0.464E-01
DAV: 42 -0.242859158914E+04 -0.11520E-02 -0.43215E-04 2715 0.404E-02 0.422E-01
DAV: 43 -0.242859164689E+04 -0.57740E-04 -0.16643E-04 1941 0.124E-02 0.417E-01
DAV: 44 -0.242859093329E+04 0.71360E-03 -0.37499E-04 1761 0.245E-02 0.449E-01
DAV: 45 -0.242859064168E+04 0.29161E-03 -0.14563E-04 1968 0.124E-02 0.462E-01
DAV: 46 -0.242859012770E+04 0.51398E-03 -0.33496E-04 1572 0.202E-02 0.493E-01
DAV: 47 -0.242859263115E+04 -0.25034E-02 -0.48598E-03 2616 0.838E-02 0.373E-01
DAV: 48 -0.242859086728E+04 0.17639E-02 -0.21048E-03 2355 0.556E-02 0.440E-01
DAV: 49 -0.242859029991E+04 0.56737E-03 -0.43409E-04 2238 0.211E-02 0.468E-01
DAV: 50 -0.242859067432E+04 -0.37441E-03 -0.32129E-04 1986 0.178E-02 0.445E-01
DAV: 51 -0.242859081157E+04 -0.13725E-03 -0.31144E-05 1644 0.560E-03 0.440E-01
DAV: 52 -0.242860455223E+04 -0.13741E-01 -0.99885E-02 2994 0.508E-01 0.141E-01
DAV: 53 -0.242861260417E+04 -0.80519E-02 -0.38460E-02 2031 0.277E-01 0.312E-01
DAV: 54 -0.242861369456E+04 -0.10904E-02 -0.87484E-03 1896 0.976E-02 0.377E-01
DAV: 55 -0.242861641739E+04 -0.27228E-02 -0.57647E-04 2796 0.797E-02 0.416E-01
DAV: 56 -0.242861601918E+04 0.39820E-03 -0.49473E-04 2004 0.226E-02 0.435E-01
DAV: 57 -0.242861622717E+04 -0.20798E-03 -0.18491E-04 2229 0.310E-02 0.410E-01
DAV: 58 -0.242861644593E+04 -0.21876E-03 -0.13621E-04 1986 0.135E-02 0.412E-01
DAV: 59 -0.242861598033E+04 0.46560E-03 -0.10876E-05 1554 0.190E-02 0.413E-01
DAV: 60 -0.242861567309E+04 0.30724E-03 -0.51138E-05 1941 0.133E-02 0.412E-01
DAV: 61 -0.242861666781E+04 -0.99472E-03 -0.33119E-05 1959 0.269E-02 0.421E-01
DAV: 62 -0.242861111351E+04 0.55543E-02 -0.72034E-04 2976 0.160E-01 0.371E-01
DAV: 63 -0.242860366806E+04 0.74454E-02 -0.53179E-03 2751 0.244E-01 0.299E-01
DAV: 64 -0.242859940243E+04 0.42656E-02 -0.13032E-02 2112 0.194E-01 0.254E-01
DAV: 65 -0.242859770586E+04 0.16966E-02 -0.57649E-03 2067 0.103E-01 0.292E-01
DAV: 66 -0.242859730646E+04 0.39940E-03 -0.63086E-04 2022 0.294E-02 0.310E-01
DAV: 67 -0.242859672530E+04 0.58116E-03 -0.11029E-03 2067 0.400E-02 0.327E-01
DAV: 68 -0.242859703434E+04 -0.30904E-03 -0.29052E-04 2004 0.190E-02 0.312E-01
DAV: 69 -0.242859710983E+04 -0.75494E-04 -0.15224E-05 1374 0.428E-03 0.312E-01
DAV: 70 -0.242859764072E+04 -0.53088E-03 -0.51851E-04 2580 0.306E-02 0.292E-01
DAV: 71 -0.242859775182E+04 -0.11111E-03 -0.10653E-03 2022 0.343E-02 0.299E-01
DAV: 72 -0.242859843036E+04 -0.67854E-03 -0.11632E-03 2085 0.394E-02 0.255E-01
DAV: 73 -0.242859786655E+04 0.56382E-03 -0.23831E-04 2022 0.228E-02 0.264E-01
DAV: 74 -0.242859803647E+04 -0.16993E-03 -0.45118E-05 1536 0.799E-03 0.258E-01
DAV: 75 -0.242859865500E+04 -0.61853E-03 -0.22010E-04 1608 0.218E-02 0.242E-01
DAV: 76 -0.242859898497E+04 -0.32996E-03 -0.14028E-04 1977 0.151E-02 0.235E-01
DAV: 77 -0.242859982922E+04 -0.84425E-03 -0.20871E-05 1779 0.275E-02 0.219E-01
DAV: 78 -0.242860095385E+04 -0.11246E-02 -0.85813E-04 2346 0.444E-02 0.205E-01
DAV: 79 -0.242860059236E+04 0.36149E-03 -0.22084E-04 1968 0.186E-02 0.211E-01
DAV: 80 -0.242860157622E+04 -0.98386E-03 -0.29136E-04 2400 0.366E-02 0.205E-01
DAV: 81 -0.242860187165E+04 -0.29543E-03 -0.19666E-04 1995 0.160E-02 0.210E-01
DAV: 82 -0.242860709383E+04 -0.52222E-02 -0.40117E-03 2904 0.203E-01 0.160E-01
DAV: 83 -0.242860945420E+04 -0.23604E-02 -0.42350E-03 2112 0.111E-01 0.180E-01
DAV: 84 -0.242861167893E+04 -0.22247E-02 -0.21716E-03 2400 0.112E-01 0.204E-01
DAV: 85 -0.242861246312E+04 -0.78419E-03 -0.17094E-03 2004 0.530E-02 0.232E-01
DAV: 86 -0.242861238834E+04 0.74785E-04 -0.65752E-05 1896 0.890E-03 0.234E-01
DAV: 87 -0.242861205304E+04 0.33529E-03 -0.31214E-06 1473 0.135E-02 0.231E-01
DAV: 88 -0.242861153210E+04 0.52094E-03 -0.70002E-05 2130 0.309E-02 0.230E-01
DAV: 89 -0.242861155470E+04 -0.22603E-04 -0.12448E-04 1905 0.990E-03 0.225E-01
DAV: 90 -0.242861174251E+04 -0.18780E-03 -0.13548E-06 1428 0.974E-03 0.225E-01
DAV: 91 -0.242861127617E+04 0.46634E-03 -0.85931E-07 1536 0.211E-02 0.222E-01
DAV: 92 -0.242861215124E+04 -0.87507E-03 -0.67292E-05 2220 0.374E-02 0.244E-01
DAV: 93 -0.242861214287E+04 0.83703E-05 -0.15189E-04 1923 0.109E-02 0.254E-01
DAV: 94 -0.242861181305E+04 0.32982E-03 -0.18402E-06 1455 0.126E-02 0.252E-01
DAV: 95 -0.242861073451E+04 0.10785E-02 -0.10156E-04 2283 0.406E-02 0.244E-01
DAV: 96 -0.242860714605E+04 0.35885E-02 -0.11860E-03 2958 0.141E-01 0.224E-01
DAV: 97 -0.242860095907E+04 0.61870E-02 -0.36451E-03 2697 0.237E-01 0.244E-01
DAV: 98 -0.242860108298E+04 -0.12391E-03 -0.76174E-03 1923 0.847E-02 0.232E-01
DAV: 99 -0.242860105254E+04 0.30442E-04 -0.12246E-04 2094 0.112E-02 0.232E-01
DAV: 100 -0.242860131485E+04 -0.26231E-03 -0.13039E-05 1410 0.897E-03 0.229E-01
DAV: 101 -0.242860440090E+04 -0.30861E-02 -0.11783E-03 2706 0.114E-01 0.187E-01
DAV: 102 -0.242860991868E+04 -0.55178E-02 -0.57509E-03 2832 0.275E-01 0.168E-01
DAV: 103 -0.242861140969E+04 -0.14910E-02 -0.96462E-03 1986 0.972E-02 0.225E-01
DAV: 104 -0.242861176668E+04 -0.35699E-03 -0.38062E-04 2067 0.329E-02 0.222E-01
DAV: 105 -0.242861310288E+04 -0.13362E-02 -0.16918E-04 2625 0.587E-02 0.232E-01
DAV: 106 -0.242861355823E+04 -0.45535E-03 -0.48786E-04 2022 0.266E-02 0.248E-01
DAV: 107 -0.242861037455E+04 0.31837E-02 -0.72284E-04 2796 0.142E-01 0.222E-01
DAV: 108 -0.242861038520E+04 -0.10648E-04 -0.18132E-03 1995 0.373E-02 0.200E-01
DAV: 109 -0.242860931350E+04 0.10717E-02 -0.25794E-04 2787 0.751E-02 0.207E-01
DAV: 110 -0.242860921235E+04 0.10115E-03 -0.61284E-04 2004 0.284E-02 0.210E-01
DAV: 111 -0.242861035416E+04 -0.11418E-02 -0.21978E-04 2310 0.667E-02 0.206E-01
DAV: 112 -0.242861315593E+04 -0.28018E-02 -0.13198E-03 2607 0.143E-01 0.214E-01
DAV: 113 -0.242861359203E+04 -0.43610E-03 -0.21015E-03 1950 0.390E-02 0.232E-01
DAV: 114 -0.242861386513E+04 -0.27311E-03 -0.17355E-05 1662 0.144E-02 0.233E-01
DAV: 115 -0.242861399137E+04 -0.12624E-03 -0.69766E-05 1923 0.954E-03 0.242E-01
DAV: 116 -0.242861427992E+04 -0.28854E-03 -0.20682E-05 1599 0.113E-02 0.249E-01
DAV: 117 -0.242861515440E+04 -0.87448E-03 -0.41441E-05 2049 0.369E-02 0.251E-01
DAV: 118 -0.242861513670E+04 0.17702E-04 -0.90355E-05 1887 0.769E-03 0.256E-01
DAV: 119 -0.242861509795E+04 0.38750E-04 -0.14235E-06 1140 0.317E-03 0.257E-01
DAV: 120 -0.242861570338E+04 -0.60544E-03 -0.83461E-06 1653 0.241E-02 0.260E-01
DAV: 121 -0.242861621113E+04 -0.50775E-03 -0.11271E-04 2022 0.189E-02 0.264E-01
DAV: 122 -0.242861858465E+04 -0.23735E-02 -0.28194E-04 2751 0.938E-02 0.285E-01
DAV: 123 -0.242861813843E+04 0.44621E-03 -0.47455E-04 1950 0.241E-02 0.290E-01
DAV: 124 -0.242861766856E+04 0.46987E-03 -0.50483E-05 1977 0.228E-02 0.282E-01
DAV: 125 -0.242861741347E+04 0.25509E-03 -0.21233E-04 2004 0.200E-02 0.269E-01
DAV: 126 -0.242861745143E+04 -0.37956E-04 -0.19824E-05 1374 0.534E-03 0.269E-01
DAV: 127 -0.242861440092E+04 0.30505E-02 -0.35289E-04 2742 0.105E-01 0.239E-01
DAV: 128 -0.242861434213E+04 0.58788E-04 -0.15966E-03 1923 0.350E-02 0.220E-01
DAV: 129 -0.242861424059E+04 0.10154E-03 -0.11441E-04 2058 0.165E-02 0.217E-01
DAV: 130 -0.242861346942E+04 0.77118E-03 -0.33550E-05 1860 0.259E-02 0.210E-01
DAV: 131 -0.242861236553E+04 0.11039E-02 -0.17563E-04 2463 0.487E-02 0.198E-01
DAV: 132 -0.242861430485E+04 -0.19393E-02 -0.38454E-04 2832 0.996E-02 0.207E-01
DAV: 133 -0.242861378791E+04 0.51694E-03 -0.52246E-04 1968 0.287E-02 0.202E-01
DAV: 134 -0.242861312138E+04 0.66653E-03 -0.49582E-05 1896 0.297E-02 0.195E-01
DAV: 135 -0.242861299474E+04 0.12665E-03 -0.25748E-04 2040 0.209E-02 0.191E-01
DAV: 136 -0.242861298822E+04 0.65187E-05 -0.25298E-05 1491 0.567E-03
41 F= -.24286130E+04 E0= -.24286315E+04 d E =-.116194E-02
curvature: -0.01 expect dE=-0.292E-03 dE for cont linesearch -0.101E-05
ZBRENT: interpolating
opt : 0.6235 next Energy= -2428.616926 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861496471E+04 -0.19700E-02 -0.20412E-03 2679 0.102E-01 0.231E-01
DAV: 2 -0.242861057589E+04 0.43888E-02 -0.56412E-03 3021 0.166E-01 0.164E-01
DAV: 3 -0.242860855070E+04 0.20252E-02 -0.94066E-03 2490 0.121E-01 0.173E-01
DAV: 4 -0.242860542373E+04 0.31270E-02 -0.36027E-03 2409 0.147E-01 0.120E-01
DAV: 5 -0.242860743023E+04 -0.20065E-02 -0.23625E-03 2049 0.844E-02 0.120E-01
DAV: 6 -0.242861305726E+04 -0.56270E-02 -0.43715E-03 2958 0.281E-01 0.147E-01
DAV: 7 -0.242860441898E+04 0.86383E-02 -0.39568E-03 3012 0.389E-01 0.147E-01
DAV: 8 -0.242861047331E+04 -0.60543E-02 -0.16038E-03 3003 0.290E-01 0.106E-01
DAV: 9 -0.242862186174E+04 -0.11388E-01 -0.16101E-02 2625 0.385E-01 0.282E-01
DAV: 10 -0.242864668730E+04 -0.24826E-01 -0.32827E-02 2427 0.467E-01 0.551E-01
DAV: 11 -0.242863556711E+04 0.11120E-01 -0.23042E-02 2022 0.230E-01 0.569E-01
DAV: 12 -0.242861842359E+04 0.17144E-01 -0.11219E-02 2940 0.328E-01 0.397E-01
DAV: 13 -0.242860163750E+04 0.16786E-01 -0.28606E-02 2697 0.566E-01 0.249E-01
DAV: 14 -0.242859048837E+04 0.11149E-01 -0.45644E-02 2202 0.398E-01 0.410E-01
DAV: 15 -0.242860168752E+04 -0.11199E-01 -0.17243E-02 2094 0.247E-01 0.218E-01
DAV: 16 -0.242860421503E+04 -0.25275E-02 -0.49288E-03 2094 0.107E-01 0.180E-01
DAV: 17 -0.242860677427E+04 -0.25592E-02 -0.17749E-03 2769 0.132E-01 0.148E-01
DAV: 18 -0.242860849596E+04 -0.17217E-02 -0.31936E-03 2022 0.938E-02 0.156E-01
DAV: 19 -0.242860880817E+04 -0.31221E-03 -0.58120E-04 2013 0.271E-02 0.164E-01
DAV: 20 -0.242860882343E+04 -0.15253E-04 -0.23221E-05 1698 0.601E-03 0.167E-01
DAV: 21 -0.242860955195E+04 -0.72853E-03 -0.22100E-05 1725 0.321E-02 0.170E-01
DAV: 22 -0.242861355331E+04 -0.40014E-02 -0.10660E-03 2913 0.160E-01 0.221E-01
DAV: 23 -0.242861362581E+04 -0.72503E-04 -0.19480E-03 1932 0.346E-02 0.256E-01
DAV: 24 -0.242861359755E+04 0.28264E-04 -0.30366E-05 1887 0.553E-03 0.255E-01
DAV: 25 -0.242861364109E+04 -0.43538E-04 -0.11360E-06 1131 0.199E-03 0.255E-01
DAV: 26 -0.242861274847E+04 0.89262E-03 -0.16500E-05 1698 0.307E-02 0.247E-01
DAV: 27 -0.242861000331E+04 0.27452E-02 -0.78134E-04 2877 0.109E-01 0.230E-01
DAV: 28 -0.242860912284E+04 0.88047E-03 -0.15071E-03 2013 0.535E-02 0.213E-01
DAV: 29 -0.242860917380E+04 -0.50965E-04 -0.31887E-04 1878 0.183E-02 0.198E-01
DAV: 30 -0.242860901966E+04 0.15414E-03 -0.35279E-06 1446 0.695E-03 0.199E-01
DAV: 31 -0.242860924805E+04 -0.22839E-03 -0.18725E-06 1410 0.936E-03 0.199E-01
DAV: 32 -0.242860915189E+04 0.96156E-04 -0.68891E-07 1104 0.411E-03 0.199E-01
DAV: 33 -0.242860919060E+04 -0.38711E-04 -0.53316E-07 924 0.188E-03 0.199E-01
DAV: 34 -0.242860917964E+04 0.10964E-04 -0.31603E-06 951 0.214E-03 0.202E-01
DAV: 35 -0.242860918699E+04 -0.73477E-05 -0.15959E-06 1041 0.295E-03
42 F= -.24286092E+04 E0= -.24286305E+04 d E =0.263929E-02
curvature: -0.01 expect dE=-0.209E-03 dE for cont linesearch -0.129E-05
ZBRENT: interpolating
opt : 0.6228 next Energy= -2428.616925 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860934379E+04 -0.16415E-03 -0.15524E-05 1473 0.886E-03 0.212E-01
DAV: 2 -0.242860621228E+04 0.31315E-02 -0.37296E-03 3075 0.139E-01 0.163E-01
DAV: 3 -0.242860417016E+04 0.20421E-02 -0.56399E-03 2175 0.104E-01 0.176E-01
DAV: 4 -0.242860211078E+04 0.20594E-02 -0.18029E-03 2292 0.824E-02 0.176E-01
DAV: 5 -0.242860669647E+04 -0.45857E-02 -0.23499E-03 2355 0.162E-01 0.150E-01
DAV: 6 -0.242861248421E+04 -0.57877E-02 -0.88526E-03 2697 0.286E-01 0.183E-01
DAV: 7 -0.242861394278E+04 -0.14586E-02 -0.95269E-03 1923 0.875E-02 0.229E-01
DAV: 8 -0.242861462231E+04 -0.67953E-03 -0.90463E-05 2031 0.250E-02 0.226E-01
DAV: 9 -0.242862093819E+04 -0.63159E-02 -0.17918E-03 2346 0.165E-01 0.274E-01
DAV: 10 -0.242860779809E+04 0.13140E-01 -0.60537E-03 2364 0.400E-01 0.224E-01
DAV: 11 -0.242860199735E+04 0.58007E-02 -0.99184E-03 2265 0.234E-01 0.354E-01
DAV: 12 -0.242859885135E+04 0.31460E-02 -0.52498E-03 2085 0.134E-01 0.483E-01
DAV: 13 -0.242860041947E+04 -0.15681E-02 -0.25166E-03 1986 0.605E-02 0.395E-01
DAV: 14 -0.242860331794E+04 -0.28985E-02 -0.45247E-04 2382 0.947E-02 0.301E-01
DAV: 15 -0.242860650550E+04 -0.31876E-02 -0.15078E-03 2274 0.139E-01 0.196E-01
DAV: 16 -0.242860801458E+04 -0.15091E-02 -0.18828E-03 2049 0.759E-02 0.165E-01
DAV: 17 -0.242861157497E+04 -0.35604E-02 -0.71292E-04 2769 0.160E-01 0.158E-01
DAV: 18 -0.242861433095E+04 -0.27560E-02 -0.23983E-03 2049 0.105E-01 0.179E-01
DAV: 19 -0.242861697778E+04 -0.26468E-02 -0.14145E-03 2256 0.917E-02 0.207E-01
DAV: 20 -0.242861711165E+04 -0.13388E-03 -0.11296E-03 1923 0.347E-02 0.218E-01
DAV: 21 -0.242861706743E+04 0.44219E-04 -0.11902E-05 1518 0.388E-03 0.218E-01
DAV: 22 -0.242861638756E+04 0.67987E-03 -0.63327E-06 1572 0.212E-02 0.212E-01
DAV: 23 -0.242860964704E+04 0.67405E-02 -0.15986E-03 2589 0.236E-01 0.189E-01
DAV: 24 -0.242860785516E+04 0.17919E-02 -0.37761E-03 2067 0.100E-01 0.199E-01
DAV: 25 -0.242860959389E+04 -0.17387E-02 -0.13587E-03 2088 0.744E-02 0.164E-01
DAV: 26 -0.242860964029E+04 -0.46402E-04 -0.12856E-04 1914 0.939E-03 0.168E-01
DAV: 27 -0.242860966137E+04 -0.21082E-04 -0.24855E-06 1392 0.178E-03 0.167E-01
DAV: 28 -0.242860973280E+04 -0.71431E-04 -0.60775E-07 1131 0.320E-03 0.167E-01
DAV: 29 -0.242860884529E+04 0.88751E-03 -0.17064E-05 1671 0.391E-02 0.167E-01
DAV: 30 -0.242860575041E+04 0.30949E-02 -0.53878E-04 2742 0.134E-01 0.198E-01
DAV: 31 -0.242860582040E+04 -0.69992E-04 -0.13427E-03 1905 0.284E-02 0.183E-01
DAV: 32 -0.242860656142E+04 -0.74102E-03 -0.32654E-05 1761 0.309E-02 0.173E-01
DAV: 33 -0.242860693394E+04 -0.37252E-03 -0.85511E-05 1923 0.167E-02 0.173E-01
DAV: 34 -0.242860633884E+04 0.59511E-03 -0.64206E-05 1959 0.241E-02 0.180E-01
DAV: 35 -0.242860641135E+04 -0.72509E-04 -0.84737E-06 1302 0.394E-03 0.178E-01
DAV: 36 -0.242860598951E+04 0.42183E-03 -0.10328E-05 1536 0.171E-02 0.184E-01
DAV: 37 -0.242860622725E+04 -0.23773E-03 -0.29056E-06 1437 0.115E-02 0.179E-01
DAV: 38 -0.242860601483E+04 0.21242E-03 -0.17650E-04 2031 0.175E-02 0.188E-01
DAV: 39 -0.242860611586E+04 -0.10103E-03 -0.28649E-05 1752 0.738E-03 0.185E-01
DAV: 40 -0.242860629596E+04 -0.18010E-03 -0.16093E-06 1365 0.788E-03 0.182E-01
DAV: 41 -0.242860622546E+04 0.70497E-04 -0.62103E-06 1167 0.406E-03 0.185E-01
DAV: 42 -0.242860607731E+04 0.14815E-03 -0.32288E-06 1410 0.670E-03 0.191E-01
DAV: 43 -0.242860584698E+04 0.23033E-03 -0.12284E-05 1563 0.134E-02 0.186E-01
DAV: 44 -0.242860591473E+04 -0.67745E-04 -0.24178E-05 1599 0.567E-03 0.181E-01
DAV: 45 -0.242860591414E+04 0.58976E-06 -0.17242E-06 951 0.137E-03
43 F= -.24286059E+04 E0= -.24286308E+04 d E =0.591214E-02
curvature: -0.00 expect dE=-0.366E-04 dE for cont linesearch -0.307E-06
ZBRENT: interpolating
opt : 0.6226 next Energy= -2428.616925 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860586579E+04 0.48935E-04 -0.61805E-07 951 0.210E-03 0.183E-01
DAV: 2 -0.242860231180E+04 0.35540E-02 -0.33850E-03 3003 0.129E-01 0.190E-01
DAV: 3 -0.242860289758E+04 -0.58578E-03 -0.15566E-03 1941 0.344E-02 0.178E-01
DAV: 4 -0.242860786672E+04 -0.49691E-02 -0.70805E-03 2994 0.221E-01 0.184E-01
DAV: 5 -0.242861375034E+04 -0.58836E-02 -0.15274E-02 2364 0.219E-01 0.376E-01
DAV: 6 -0.242861154913E+04 0.22012E-02 -0.45285E-03 2040 0.102E-01 0.387E-01
DAV: 7 -0.242860990395E+04 0.16452E-02 -0.16898E-03 2553 0.722E-02 0.326E-01
DAV: 8 -0.242860249808E+04 0.74059E-02 -0.48981E-03 3102 0.290E-01 0.310E-01
DAV: 9 -0.242860101470E+04 0.14834E-02 -0.13560E-02 2013 0.142E-01 0.335E-01
DAV: 10 -0.242860180687E+04 -0.79217E-03 -0.11570E-03 1932 0.415E-02 0.345E-01
DAV: 11 -0.242860320897E+04 -0.14021E-02 -0.67042E-04 2616 0.737E-02 0.284E-01
DAV: 12 -0.242861411615E+04 -0.10907E-01 -0.19228E-02 3156 0.516E-01 0.331E-01
DAV: 13 -0.242862471750E+04 -0.10601E-01 -0.43110E-02 2013 0.271E-01 0.606E-01
DAV: 14 -0.242861572580E+04 0.89917E-02 -0.54082E-03 2184 0.214E-01 0.518E-01
DAV: 15 -0.242860379820E+04 0.11928E-01 -0.21830E-02 2598 0.390E-01 0.292E-01
DAV: 16 -0.242860086310E+04 0.29351E-02 -0.22445E-02 2058 0.216E-01 0.264E-01
DAV: 17 -0.242859507717E+04 0.57859E-02 -0.35693E-03 2670 0.164E-01 0.376E-01
DAV: 18 -0.242859533300E+04 -0.25584E-03 -0.35112E-03 1914 0.613E-02 0.393E-01
DAV: 19 -0.242859614533E+04 -0.81232E-03 -0.13881E-04 1914 0.258E-02 0.370E-01
DAV: 20 -0.242859623756E+04 -0.92234E-04 -0.21840E-04 1968 0.161E-02 0.370E-01
DAV: 21 -0.242859534197E+04 0.89559E-03 -0.41510E-04 2553 0.336E-02 0.380E-01
DAV: 22 -0.242859687170E+04 -0.15297E-02 -0.60820E-04 2688 0.465E-02 0.350E-01
DAV: 23 -0.242859722930E+04 -0.35760E-03 -0.16978E-04 1995 0.140E-02 0.347E-01
DAV: 24 -0.242859722997E+04 -0.66288E-06 -0.22678E-05 1500 0.753E-03
44 F= -.24285972E+04 E0= -.24286359E+04 d E =0.145963E-01
curvature: -0.00 expect dE=-0.997E-05 dE for cont linesearch -0.123E-06
ZBRENT: interpolating
opt : 0.6225 next Energy= -2428.616925 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859770256E+04 -0.47325E-03 -0.21208E-04 2031 0.180E-02 0.336E-01
DAV: 2 -0.242858618499E+04 0.11518E-01 -0.11507E-02 2814 0.194E-01 0.406E-01
DAV: 3 -0.242859003195E+04 -0.38470E-02 -0.24834E-03 2013 0.638E-02 0.395E-01
DAV: 4 -0.242859542950E+04 -0.53975E-02 -0.99330E-03 2895 0.144E-01 0.285E-01
DAV: 5 -0.242860218598E+04 -0.67565E-02 -0.12011E-02 2472 0.226E-01 0.286E-01
DAV: 6 -0.242860793720E+04 -0.57512E-02 -0.82651E-03 2130 0.196E-01 0.327E-01
DAV: 7 -0.242861050973E+04 -0.25725E-02 -0.60091E-03 2022 0.103E-01 0.392E-01
DAV: 8 -0.242861116428E+04 -0.65455E-03 -0.32133E-04 2067 0.307E-02 0.387E-01
DAV: 9 -0.242860877968E+04 0.23846E-02 -0.32451E-04 2220 0.743E-02 0.406E-01
DAV: 10 -0.242860466281E+04 0.41169E-02 -0.14104E-03 2382 0.128E-01 0.430E-01
DAV: 11 -0.242860359987E+04 0.10629E-02 -0.25287E-03 2067 0.930E-02 0.416E-01
DAV: 12 -0.242860505247E+04 -0.14526E-02 -0.12537E-03 2247 0.773E-02 0.372E-01
DAV: 13 -0.242860426961E+04 0.78285E-03 -0.50750E-04 2013 0.366E-02 0.392E-01
DAV: 14 -0.242860501019E+04 -0.74058E-03 -0.50724E-05 2004 0.350E-02 0.386E-01
DAV: 15 -0.242862690267E+04 -0.21892E-01 -0.79498E-03 2823 0.640E-01 0.467E-01
DAV: 16 -0.242864520570E+04 -0.18303E-01 -0.39942E-02 2058 0.310E-01 0.628E-01
DAV: 17 -0.242864297953E+04 0.22262E-02 -0.10393E-02 1932 0.111E-01 0.710E-01
DAV: 18 -0.242864334697E+04 -0.36745E-03 -0.29288E-04 2202 0.188E-02 0.720E-01
DAV: 19 -0.242864293263E+04 0.41434E-03 -0.13325E-05 1365 0.683E-03 0.718E-01
DAV: 20 -0.242864356770E+04 -0.63507E-03 -0.23780E-04 2040 0.217E-02 0.757E-01
DAV: 21 -0.242864101751E+04 0.25502E-02 -0.74080E-05 2220 0.363E-02 0.732E-01
DAV: 22 -0.242864573277E+04 -0.47153E-02 -0.20437E-04 2436 0.640E-02 0.784E-01
DAV: 23 -0.242864510835E+04 0.62443E-03 -0.13797E-04 1995 0.125E-02 0.788E-01
DAV: 24 -0.242864048591E+04 0.46224E-02 -0.17634E-04 2445 0.644E-02 0.749E-01
DAV: 25 -0.242863895794E+04 0.15280E-02 -0.40353E-04 2040 0.323E-02 0.737E-01
DAV: 26 -0.242863666891E+04 0.22890E-02 -0.15298E-04 2391 0.394E-02 0.713E-01
DAV: 27 -0.242863696683E+04 -0.29792E-03 -0.18769E-04 1905 0.143E-02 0.700E-01
DAV: 28 -0.242863495733E+04 0.20095E-02 -0.28019E-05 1725 0.315E-02 0.687E-01
DAV: 29 -0.242863495754E+04 -0.21150E-06 -0.23674E-04 2031 0.195E-02 0.723E-01
DAV: 30 -0.242863522283E+04 -0.26529E-03 -0.10913E-04 2067 0.115E-02 0.739E-01
DAV: 31 -0.242863266040E+04 0.25624E-02 -0.77288E-05 2130 0.448E-02 0.732E-01
DAV: 32 -0.242861340161E+04 0.19259E-01 -0.77987E-03 3120 0.362E-01 0.552E-01
DAV: 33 -0.242860950169E+04 0.38999E-02 -0.23293E-02 2013 0.185E-01 0.330E-01
DAV: 34 -0.242860683083E+04 0.26709E-02 -0.41089E-03 2391 0.121E-01 0.242E-01
DAV: 35 -0.242860595937E+04 0.87146E-03 -0.14957E-03 1995 0.572E-02 0.214E-01
DAV: 36 -0.242860291313E+04 0.30462E-02 -0.10617E-03 3066 0.121E-01 0.219E-01
DAV: 37 -0.242860274691E+04 0.16622E-03 -0.14180E-03 1968 0.354E-02 0.215E-01
DAV: 38 -0.242860277118E+04 -0.24271E-04 -0.30869E-05 1878 0.732E-03 0.217E-01
DAV: 39 -0.242860283109E+04 -0.59916E-04 -0.29783E-05 1599 0.602E-03 0.221E-01
DAV: 40 -0.242860239486E+04 0.43623E-03 -0.38927E-06 1482 0.153E-02 0.226E-01
DAV: 41 -0.242860270669E+04 -0.31183E-03 -0.64597E-04 2121 0.447E-02 0.255E-01
DAV: 42 -0.242860271416E+04 -0.74672E-05 -0.40733E-04 2103 0.328E-02 0.267E-01
DAV: 43 -0.242860296344E+04 -0.24929E-03 -0.74960E-05 2004 0.115E-02 0.273E-01
DAV: 44 -0.242860259304E+04 0.37041E-03 -0.10851E-05 1491 0.117E-02 0.272E-01
DAV: 45 -0.242860268255E+04 -0.89515E-04 -0.32775E-06 1095 0.299E-03 0.273E-01
DAV: 46 -0.242860239085E+04 0.29170E-03 -0.15392E-05 1473 0.771E-03 0.270E-01
DAV: 47 -0.242859745871E+04 0.49321E-02 -0.13412E-03 3039 0.169E-01 0.395E-01
DAV: 48 -0.242860107784E+04 -0.36191E-02 -0.71377E-04 2454 0.108E-01 0.338E-01
DAV: 49 -0.242860460653E+04 -0.35287E-02 -0.27968E-03 3039 0.175E-01 0.236E-01
DAV: 50 -0.242860874596E+04 -0.41394E-02 -0.35957E-03 2481 0.163E-01 0.226E-01
DAV: 51 -0.242861263157E+04 -0.38856E-02 -0.34603E-03 2418 0.137E-01 0.237E-01
DAV: 52 -0.242860793347E+04 0.46981E-02 -0.24557E-03 2220 0.157E-01 0.224E-01
DAV: 53 -0.242861102836E+04 -0.30949E-02 -0.37526E-04 2796 0.115E-01 0.218E-01
DAV: 54 -0.242861196566E+04 -0.93730E-03 -0.65371E-04 2085 0.364E-02 0.231E-01
DAV: 55 -0.242861222954E+04 -0.26388E-03 -0.11207E-04 2085 0.137E-02 0.230E-01
DAV: 56 -0.242861234753E+04 -0.11799E-03 -0.65657E-05 1977 0.133E-02 0.233E-01
DAV: 57 -0.242861019172E+04 0.21558E-02 -0.32682E-04 2760 0.748E-02 0.231E-01
DAV: 58 -0.242860816209E+04 0.20296E-02 -0.19109E-03 2598 0.100E-01 0.251E-01
DAV: 59 -0.242860868402E+04 -0.52193E-03 -0.12590E-03 1914 0.362E-02 0.286E-01
DAV: 60 -0.242860810576E+04 0.57826E-03 -0.21015E-05 1689 0.254E-02 0.295E-01
DAV: 61 -0.242860809658E+04 0.91754E-05 -0.69828E-05 1914 0.748E-03
45 F= -.24286081E+04 E0= -.24286342E+04 d E =0.372970E-02
curvature: -0.00 expect dE=-0.723E-06 dE for cont linesearch -0.615E-08
ZBRENT: interpolating
opt : 0.6225 next Energy= -2428.616925 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861056333E+04 -0.24576E-02 -0.20087E-04 2481 0.847E-02 0.291E-01
DAV: 2 -0.242860605760E+04 0.45057E-02 -0.38301E-03 2265 0.116E-01 0.168E-01
DAV: 3 -0.242860163600E+04 0.44216E-02 -0.44388E-03 2418 0.151E-01 0.199E-01
DAV: 4 -0.242860034965E+04 0.12864E-02 -0.34534E-03 2049 0.684E-02 0.180E-01
DAV: 5 -0.242860493698E+04 -0.45873E-02 -0.10698E-03 2265 0.149E-01 0.189E-01
DAV: 6 -0.242861931649E+04 -0.14380E-01 -0.98831E-03 2742 0.467E-01 0.301E-01
DAV: 7 -0.242860329396E+04 0.16023E-01 -0.95054E-03 2607 0.489E-01 0.191E-01
DAV: 8 -0.242858043116E+04 0.22863E-01 -0.12733E-02 2904 0.491E-01 0.445E-01
DAV: 9 -0.242859185951E+04 -0.11428E-01 -0.10300E-02 2112 0.177E-01 0.326E-01
DAV: 10 -0.242858780080E+04 0.40587E-02 -0.13150E-03 1950 0.810E-02 0.370E-01
DAV: 11 -0.242859218943E+04 -0.43886E-02 -0.85249E-04 2472 0.847E-02 0.313E-01
DAV: 12 -0.242857385274E+04 0.18337E-01 -0.92870E-03 2706 0.352E-01 0.462E-01
DAV: 13 -0.242858066653E+04 -0.68138E-02 -0.15402E-02 2274 0.161E-01 0.399E-01
DAV: 14 -0.242857969609E+04 0.97044E-03 -0.45503E-03 2004 0.708E-02 0.394E-01
DAV: 15 -0.242858033924E+04 -0.64315E-03 -0.52837E-04 1977 0.256E-02 0.396E-01
DAV: 16 -0.242857818234E+04 0.21569E-02 -0.23882E-03 2319 0.639E-02 0.432E-01
DAV: 17 -0.242857874218E+04 -0.55984E-03 -0.78533E-03 2427 0.816E-02 0.454E-01
DAV: 18 -0.242858221604E+04 -0.34739E-02 -0.27384E-03 2247 0.866E-02 0.475E-01
DAV: 19 -0.242858417792E+04 -0.19619E-02 -0.96534E-04 2040 0.435E-02 0.463E-01
DAV: 20 -0.242858407844E+04 0.99485E-04 -0.18674E-04 1923 0.143E-02 0.469E-01
DAV: 21 -0.242858730592E+04 -0.32275E-02 -0.44955E-04 2148 0.493E-02 0.427E-01
DAV: 22 -0.242858691846E+04 0.38746E-03 -0.11654E-04 1914 0.140E-02 0.431E-01
DAV: 23 -0.242858819375E+04 -0.12753E-02 -0.12288E-04 2049 0.280E-02 0.422E-01
DAV: 24 -0.242858353671E+04 0.46570E-02 -0.36095E-04 2463 0.805E-02 0.496E-01
DAV: 25 -0.242858603497E+04 -0.24983E-02 -0.11724E-04 2229 0.635E-02 0.444E-01
DAV: 26 -0.242858244425E+04 0.35907E-02 -0.64276E-04 2157 0.828E-02 0.478E-01
DAV: 27 -0.242858282425E+04 -0.38000E-03 -0.90995E-04 2328 0.755E-02 0.441E-01
DAV: 28 -0.242858390272E+04 -0.10785E-02 -0.70084E-04 2112 0.639E-02 0.410E-01
DAV: 29 -0.242858383557E+04 0.67145E-04 -0.61497E-04 2022 0.343E-02 0.417E-01
DAV: 30 -0.242858799410E+04 -0.41585E-02 -0.14237E-03 2274 0.790E-02 0.389E-01
DAV: 31 -0.242858744881E+04 0.54529E-03 -0.19926E-04 1959 0.227E-02 0.396E-01
DAV: 32 -0.242859238130E+04 -0.49325E-02 -0.78025E-04 2328 0.991E-02 0.342E-01
DAV: 33 -0.242859697953E+04 -0.45982E-02 -0.93751E-04 2382 0.130E-01 0.307E-01
DAV: 34 -0.242859678931E+04 0.19022E-03 -0.14143E-03 1896 0.341E-02 0.334E-01
DAV: 35 -0.242859664833E+04 0.14098E-03 -0.28274E-05 1761 0.853E-03 0.334E-01
DAV: 36 -0.242859664921E+04 -0.88097E-06 -0.59942E-06 1068 0.319E-03
46 F= -.24285966E+04 E0= -.24286352E+04 d E =0.151771E-01
curvature: -0.00 expect dE=-0.477E-06 dE for cont linesearch -0.546E-08
ZBRENT: interpolating
opt : 0.6225 next Energy= -2428.616925 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859609811E+04 0.55021E-03 -0.49270E-05 1977 0.159E-02 0.329E-01
DAV: 2 -0.242858411244E+04 0.11986E-01 -0.84794E-03 3129 0.255E-01 0.282E-01
DAV: 3 -0.242857825660E+04 0.58558E-02 -0.15781E-02 2058 0.174E-01 0.287E-01
DAV: 4 -0.242857423017E+04 0.40264E-02 -0.60755E-03 2094 0.117E-01 0.292E-01
DAV: 5 -0.242858285882E+04 -0.86286E-02 -0.51399E-03 2283 0.171E-01 0.357E-01
DAV: 6 -0.242860084666E+04 -0.17988E-01 -0.37214E-02 2823 0.546E-01 0.332E-01
DAV: 7 -0.242860877187E+04 -0.79252E-02 -0.32517E-02 1995 0.198E-01 0.403E-01
DAV: 8 -0.242860318643E+04 0.55854E-02 -0.31213E-03 2058 0.126E-01 0.396E-01
DAV: 9 -0.242859756797E+04 0.56185E-02 -0.17924E-03 2310 0.134E-01 0.363E-01
DAV: 10 -0.242855825310E+04 0.39315E-01 -0.28712E-02 2949 0.788E-01 0.531E-01
DAV: 11 -0.242854568510E+04 0.12568E-01 -0.60493E-02 2022 0.333E-01 0.421E-01
DAV: 12 -0.242854732585E+04 -0.16408E-02 -0.12176E-02 1896 0.116E-01 0.446E-01
DAV: 13 -0.242854656117E+04 0.76468E-03 -0.21766E-04 2166 0.184E-02 0.436E-01
DAV: 14 -0.242854460876E+04 0.19524E-02 -0.57546E-04 2193 0.447E-02 0.436E-01
DAV: 15 -0.242854663403E+04 -0.20253E-02 -0.41711E-04 2166 0.405E-02 0.441E-01
DAV: 16 -0.242854897515E+04 -0.23411E-02 -0.77590E-04 2310 0.439E-02 0.451E-01
DAV: 17 -0.242854751428E+04 0.14609E-02 -0.20036E-03 2499 0.822E-02 0.497E-01
DAV: 18 -0.242854708185E+04 0.43244E-03 -0.95015E-04 1986 0.347E-02 0.513E-01
DAV: 19 -0.242854699291E+04 0.88932E-04 -0.26713E-05 1635 0.655E-03 0.515E-01
DAV: 20 -0.242854853707E+04 -0.15442E-02 -0.17637E-04 1644 0.331E-02 0.515E-01
DAV: 21 -0.242854853371E+04 0.33635E-05 -0.10286E-04 1905 0.825E-03 0.512E-01
DAV: 22 -0.242854321366E+04 0.53200E-02 -0.42019E-03 3147 0.132E-01 0.557E-01
DAV: 23 -0.242855286104E+04 -0.96474E-02 -0.10254E-02 3021 0.226E-01 0.643E-01
DAV: 24 -0.242854780488E+04 0.50562E-02 -0.52378E-03 2076 0.107E-01 0.752E-01
DAV: 25 -0.242854837667E+04 -0.57178E-03 -0.10910E-03 1851 0.362E-02 0.794E-01
DAV: 26 -0.242854507360E+04 0.33031E-02 -0.95115E-04 2463 0.686E-02 0.864E-01
DAV: 27 -0.242854904016E+04 -0.39666E-02 -0.13946E-03 2193 0.647E-02 0.836E-01
DAV: 28 -0.242854449504E+04 0.45451E-02 -0.13991E-03 2202 0.779E-02 0.901E-01
DAV: 29 -0.242854369470E+04 0.80035E-03 -0.53205E-04 2031 0.263E-02 0.921E-01
DAV: 30 -0.242854314461E+04 0.55008E-03 -0.99884E-05 2058 0.160E-02 0.921E-01
DAV: 31 -0.242854165216E+04 0.14925E-02 -0.20307E-04 1689 0.334E-02 0.930E-01
DAV: 32 -0.242854195067E+04 -0.29851E-03 -0.71268E-05 1860 0.879E-03 0.935E-01
DAV: 33 -0.242854103262E+04 0.91804E-03 -0.31118E-04 2013 0.205E-02 0.880E-01
DAV: 34 -0.242853899601E+04 0.20366E-02 -0.53607E-04 2616 0.542E-02 0.858E-01
DAV: 35 -0.242854148605E+04 -0.24900E-02 -0.26417E-03 2472 0.851E-02 0.789E-01
DAV: 36 -0.242854182209E+04 -0.33603E-03 -0.27358E-03 2022 0.647E-02 0.739E-01
DAV: 37 -0.242854176187E+04 0.60218E-04 -0.43864E-04 1932 0.237E-02 0.720E-01
DAV: 38 -0.242854174406E+04 0.17810E-04 -0.13364E-05 1338 0.430E-03 0.719E-01
DAV: 39 -0.242854184122E+04 -0.97160E-04 -0.96425E-06 1095 0.484E-03 0.713E-01
DAV: 40 -0.242854259066E+04 -0.74944E-03 -0.59240E-04 2229 0.408E-02 0.673E-01
DAV: 41 -0.242854176099E+04 0.82967E-03 -0.21586E-04 2040 0.234E-02 0.662E-01
DAV: 42 -0.242854107433E+04 0.68666E-03 -0.20129E-04 2049 0.219E-02 0.648E-01
DAV: 43 -0.242854076628E+04 0.30805E-03 -0.35176E-05 1743 0.875E-03 0.652E-01
DAV: 44 -0.242854041572E+04 0.35056E-03 -0.18177E-05 1518 0.144E-02 0.641E-01
DAV: 45 -0.242853653161E+04 0.38841E-02 -0.59870E-04 2544 0.791E-02 0.582E-01
DAV: 46 -0.242853595446E+04 0.57715E-03 -0.64463E-04 1977 0.256E-02 0.571E-01
DAV: 47 -0.242853094238E+04 0.50121E-02 -0.66300E-03 2517 0.157E-01 0.536E-01
DAV: 48 -0.242853124609E+04 -0.30371E-03 -0.25458E-03 2013 0.525E-02 0.576E-01
DAV: 49 -0.242853121551E+04 0.30577E-04 -0.29465E-04 2031 0.233E-02 0.590E-01
DAV: 50 -0.242853124505E+04 -0.29544E-04 -0.41759E-04 2211 0.329E-02 0.578E-01
DAV: 51 -0.242853142385E+04 -0.17879E-03 -0.22298E-04 2049 0.200E-02 0.566E-01
DAV: 52 -0.242853350662E+04 -0.20828E-02 -0.82969E-03 2328 0.137E-01 0.585E-01
DAV: 53 -0.242853294462E+04 0.56200E-03 -0.17386E-03 1914 0.468E-02 0.579E-01
DAV: 54 -0.242853228776E+04 0.65686E-03 -0.68541E-04 2391 0.468E-02 0.524E-01
DAV: 55 -0.242853220167E+04 0.86082E-04 -0.49702E-04 2013 0.272E-02 0.486E-01
DAV: 56 -0.242853177252E+04 0.42915E-03 -0.22080E-04 2049 0.207E-02 0.454E-01
DAV: 57 -0.242853270181E+04 -0.92928E-03 -0.16579E-02 2175 0.166E-01 0.390E-01
DAV: 58 -0.242853168462E+04 0.10172E-02 -0.58526E-03 1959 0.891E-02 0.352E-01
DAV: 59 -0.242853081428E+04 0.87035E-03 -0.13897E-03 2139 0.511E-02 0.346E-01
DAV: 60 -0.242853031266E+04 0.50161E-03 -0.20020E-03 2265 0.636E-02 0.354E-01
DAV: 61 -0.242853039115E+04 -0.78491E-04 -0.14773E-03 2049 0.480E-02 0.367E-01
DAV: 62 -0.242853192682E+04 -0.15357E-02 -0.28062E-03 2103 0.805E-02 0.461E-01
DAV: 63 -0.242853149525E+04 0.43157E-03 -0.73334E-04 1950 0.324E-02 0.447E-01
DAV: 64 -0.242853117935E+04 0.31590E-03 -0.67953E-04 2157 0.363E-02 0.395E-01
DAV: 65 -0.242853135297E+04 -0.17362E-03 -0.25085E-04 1959 0.183E-02 0.384E-01
DAV: 66 -0.242853131274E+04 0.40225E-04 -0.25186E-05 1374 0.698E-03 0.383E-01
DAV: 67 -0.242853134433E+04 -0.31586E-04 -0.88573E-05 1896 0.141E-02 0.371E-01
DAV: 68 -0.242853127556E+04 0.68767E-04 -0.29491E-05 1563 0.649E-03 0.365E-01
DAV: 69 -0.242853134753E+04 -0.71968E-04 -0.37189E-06 1014 0.296E-03 0.371E-01
DAV: 70 -0.242853114819E+04 0.19934E-03 -0.16406E-05 1086 0.777E-03 0.352E-01
DAV: 71 -0.242853094403E+04 0.20416E-03 -0.67324E-05 1941 0.112E-02 0.325E-01
DAV: 72 -0.242852996483E+04 0.97920E-03 -0.16987E-03 2022 0.565E-02 0.230E-01
DAV: 73 -0.242852975729E+04 0.20754E-03 -0.75224E-04 1968 0.361E-02 0.146E-01
DAV: 74 -0.242852969966E+04 0.57629E-04 -0.24730E-04 2031 0.204E-02 0.113E-01
DAV: 75 -0.242852962640E+04 0.73261E-04 -0.21372E-04 2022 0.197E-02 0.657E-02
DAV: 76 -0.242852961482E+04 0.11579E-04 -0.56774E-05 1887 0.953E-03 0.559E-02
DAV: 77 -0.242852967474E+04 -0.59923E-04 -0.45768E-04 2031 0.285E-02 0.837E-02
DAV: 78 -0.242852959639E+04 0.78357E-04 -0.15558E-04 2121 0.168E-02 0.570E-02
DAV: 79 -0.242852959042E+04 0.59706E-05 -0.21285E-05 1455 0.756E-03
47 F= -.24285296E+04 E0= -.24286183E+04 d E =0.822359E-01
curvature: -0.00 expect dE=-0.700E-07 dE for cont linesearch -0.857E-09
ZBRENT: interpolating
opt : 0.6225 next Energy= -2428.616925 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242852958450E+04 0.11892E-04 -0.32165E-05 1428 0.921E-03 0.523E-02
DAV: 2 -0.242852956006E+04 0.24431E-04 -0.19231E-04 2382 0.216E-02 0.328E-02
DAV: 3 -0.242852956254E+04 -0.24734E-05 -0.16517E-04 2112 0.134E-02 0.282E-02
DAV: 4 -0.242852955454E+04 0.79963E-05 -0.72249E-05 1293 0.754E-03
48 F= -.24285296E+04 E0= -.24286184E+04 d E =0.822717E-01
curvature: -0.00 expect dE=-0.679E-08 dE for cont linesearch -0.833E-10
ZBRENT: interpolating
opt : 0.6225 next Energy= -2428.616925 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242852955329E+04 0.92508E-05 -0.21093E-05 942 0.402E-03 0.610E-03
DAV: 2 -0.242852955356E+04 -0.27751E-06 -0.94835E-06 924 0.286E-03
49 F= -.24285296E+04 E0= -.24286184E+04 d E =0.822727E-01
curvature: -0.00 expect dE=-0.106E-08 dE for cont linesearch -0.130E-10
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242852925581E+04 0.29747E-03 -0.18244E+00 1704 0.164E+00 0.344E-01
DAV: 2 -0.242853309730E+04 -0.38415E-02 -0.51191E-02 2040 0.241E-01 0.251E-01
DAV: 3 -0.242853212479E+04 0.97251E-03 -0.69580E-03 2094 0.790E-02 0.141E-01
DAV: 4 -0.242853190386E+04 0.22093E-03 -0.89327E-04 1986 0.340E-02 0.805E-02
DAV: 5 -0.242853196337E+04 -0.59514E-04 -0.11898E-03 2247 0.356E-02 0.104E-01
DAV: 6 -0.242853183553E+04 0.12784E-03 -0.83320E-04 2283 0.241E-02 0.227E-02
DAV: 7 -0.242853184912E+04 -0.13588E-04 -0.92017E-05 1959 0.999E-03 0.162E-02
DAV: 8 -0.242853184711E+04 0.20128E-05 -0.24691E-05 1140 0.561E-03
50 F= -.24285318E+04 E0= -.24286206E+04 d E =0.799792E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 7.80871 g(F)= 0.650E-01 g(S)= 0.000E+00 ort = 0.114E-03 (trialstep = 0.441E-02)
search vector abs. value= 0.351E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853212053E+04 -0.27141E-03 -0.57229E-03 1716 0.919E-02 0.188E-02
DAV: 2 -0.242853213027E+04 -0.97340E-05 -0.15276E-04 2058 0.135E-02 0.145E-02
DAV: 3 -0.242853212766E+04 0.26056E-05 -0.27208E-05 1041 0.455E-03
51 F= -.24285321E+04 E0= -.24286208E+04 d E =-.280551E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000281 1 .order -0.000284 -0.000291 -0.000277
step: 0.0176(harm= 0.0910) dis= 0.00083 next Energy= -2428.534848 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853279986E+04 -0.66960E-03 -0.51652E-02 1716 0.277E-01 0.592E-02
DAV: 2 -0.242853290025E+04 -0.10039E-03 -0.13592E-03 2040 0.400E-02 0.414E-02
DAV: 3 -0.242853287880E+04 0.21453E-04 -0.18942E-04 1959 0.128E-02 0.260E-02
DAV: 4 -0.242853287037E+04 0.84268E-05 -0.31876E-05 1266 0.633E-03
52 F= -.24285329E+04 E0= -.24286215E+04 d E =-.102326E-02
curvature: -0.68 expect dE=-0.417E-01 dE for cont linesearch -0.524E-03
ZBRENT: increasing intervall
opt : 0.0441 next Energy= -2428.533955 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853360533E+04 -0.72653E-03 -0.20591E-01 1704 0.552E-01 0.117E-01
DAV: 2 -0.242853402015E+04 -0.41482E-03 -0.53477E-03 2040 0.798E-02 0.807E-02
DAV: 3 -0.242853394138E+04 0.78771E-04 -0.70463E-04 2094 0.259E-02 0.518E-02
DAV: 4 -0.242853391072E+04 0.30665E-04 -0.12431E-04 1941 0.129E-02 0.304E-02
DAV: 5 -0.242853391673E+04 -0.60165E-05 -0.17921E-04 2049 0.124E-02 0.348E-02
DAV: 6 -0.242853390206E+04 0.14672E-04 -0.90733E-05 1500 0.849E-03 0.720E-03
DAV: 7 -0.242853390368E+04 -0.16186E-05 -0.12765E-05 1095 0.374E-03
53 F= -.24285339E+04 E0= -.24286224E+04 d E =-.205657E-02
curvature: -1.42 expect dE=-0.807E-01 dE for cont linesearch -0.308E-03
ZBRENT: increasing intervall
opt : 0.0970 next Energy= -2428.534085 (dE=-0.224E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853291710E+04 0.98496E-03 -0.83092E-01 1704 0.111E+00 0.234E-01
DAV: 2 -0.242853464447E+04 -0.17274E-02 -0.23225E-02 2040 0.163E-01 0.163E-01
DAV: 3 -0.242853430219E+04 0.34228E-03 -0.35086E-03 2094 0.519E-02 0.986E-02
DAV: 4 -0.242853418434E+04 0.11785E-03 -0.59865E-04 2022 0.238E-02 0.530E-02
DAV: 5 -0.242853418397E+04 0.37838E-06 -0.40648E-04 2094 0.213E-02 0.429E-02
DAV: 6 -0.242853416552E+04 0.18447E-04 -0.21659E-04 1977 0.127E-02 0.186E-02
DAV: 7 -0.242853416519E+04 0.32407E-06 -0.30433E-05 1293 0.620E-03
54 F= -.24285342E+04 E0= -.24286224E+04 d E =-.231808E-02
curvature: -0.83 expect dE=-0.500E-01 dE for cont linesearch -0.785E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.0760 next Energy= -2428.534356 (dE=-0.251E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853416635E+04 -0.82850E-06 -0.13069E-01 1704 0.440E-01 0.898E-02
DAV: 2 -0.242853442423E+04 -0.25788E-03 -0.35314E-03 2040 0.637E-02 0.637E-02
DAV: 3 -0.242853437170E+04 0.52529E-04 -0.54304E-04 2094 0.200E-02 0.386E-02
DAV: 4 -0.242853435316E+04 0.18547E-04 -0.92623E-05 1671 0.926E-03 0.215E-02
DAV: 5 -0.242853435496E+04 -0.18045E-05 -0.79636E-05 1725 0.903E-03
55 F= -.24285344E+04 E0= -.24286226E+04 d E =-.250785E-02
curvature: -2.03 expect dE=-0.115E+00 dE for cont linesearch -0.866E-06
trial: gam= 0.04767 g(F)= 0.569E-01 g(S)= 0.000E+00 ort = 0.122E-02 (trialstep = 0.187E-01)
search vector abs. value= 0.650E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853539222E+04 -0.10391E-02 -0.21622E-03 1716 0.558E-02 0.226E-02
DAV: 2 -0.242853540007E+04 -0.78424E-05 -0.11605E-04 2022 0.129E-02 0.175E-02
DAV: 3 -0.242853539501E+04 0.50584E-05 -0.35476E-05 1293 0.687E-03
56 F= -.24285354E+04 E0= -.24286237E+04 d E =-.104005E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001040 1 .order -0.001046 -0.001067 -0.001026
step: 0.0749(harm= 0.4849) dis= 0.00087 next Energy= -2428.548163 (dE=-0.138E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242853823386E+04 -0.28338E-02 -0.19034E-02 1716 0.165E-01 0.672E-02
DAV: 2 -0.242853827704E+04 -0.43185E-04 -0.90276E-04 2085 0.348E-02 0.432E-02
DAV: 3 -0.242853824581E+04 0.31233E-04 -0.24781E-04 2085 0.179E-02 0.276E-02
DAV: 4 -0.242853823545E+04 0.10356E-04 -0.71218E-05 1563 0.880E-03 0.192E-02
DAV: 5 -0.242853823051E+04 0.49453E-05 -0.51141E-05 1311 0.673E-03
57 F= -.24285382E+04 E0= -.24286262E+04 d E =-.387555E-02
curvature: -0.06 expect dE=-0.246E-02 dE for cont linesearch -0.213E-02
ZBRENT: increasing intervall
opt : 0.1874 next Energy= -2428.542634 (dE=-0.828E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242854254355E+04 -0.43081E-02 -0.75988E-02 1704 0.331E-01 0.130E-01
DAV: 2 -0.242854274627E+04 -0.20272E-03 -0.34796E-03 2085 0.694E-02 0.876E-02
DAV: 3 -0.242854262942E+04 0.11685E-03 -0.96926E-04 2112 0.358E-02 0.593E-02
DAV: 4 -0.242854258602E+04 0.43398E-04 -0.36659E-04 2031 0.177E-02 0.399E-02
DAV: 5 -0.242854256269E+04 0.23325E-04 -0.19215E-04 1941 0.127E-02 0.201E-02
DAV: 6 -0.242854255227E+04 0.10427E-04 -0.45149E-05 1707 0.106E-02 0.947E-03
DAV: 7 -0.242854255003E+04 0.22372E-05 -0.23750E-05 1374 0.596E-03
58 F= -.24285426E+04 E0= -.24286296E+04 d E =-.819507E-02
curvature: -0.13 expect dE=-0.252E-02 dE for cont linesearch -0.187E-02
ZBRENT: increasing intervall
opt : 0.4122 next Energy= -2428.545753 (dE=-0.114E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242854570783E+04 -0.31556E-02 -0.30645E-01 1704 0.665E-01 0.260E-01
DAV: 2 -0.242854651277E+04 -0.80494E-03 -0.14566E-02 2085 0.140E-01 0.174E-01
DAV: 3 -0.242854604600E+04 0.46677E-03 -0.39589E-03 2112 0.718E-02 0.119E-01
DAV: 4 -0.242854586871E+04 0.17729E-03 -0.15849E-03 2058 0.356E-02 0.813E-02
DAV: 5 -0.242854576994E+04 0.98769E-04 -0.81445E-04 2094 0.258E-02 0.427E-02
DAV: 6 -0.242854572043E+04 0.49517E-04 -0.22490E-04 2058 0.221E-02 0.222E-02
DAV: 7 -0.242854570750E+04 0.12927E-04 -0.11443E-04 2040 0.124E-02 0.154E-02
DAV: 8 -0.242854569573E+04 0.11774E-04 -0.15928E-05 1464 0.845E-03 0.101E-02
DAV: 9 -0.242854568172E+04 0.14002E-04 -0.85162E-06 1509 0.118E-02 0.558E-03
DAV: 10 -0.242854567879E+04 0.29375E-05 -0.23691E-05 1743 0.786E-03
59 F= -.24285457E+04 E0= -.24286303E+04 d E =-.113238E-01
curvature: -0.22 expect dE=-0.342E-02 dE for cont linesearch -0.186E-04
trial: gam= 0.30968 g(F)= 0.154E-01 g(S)= 0.000E+00 ort =-0.233E-02 (trialstep = 0.974E-01)
search vector abs. value= 0.202E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242854699288E+04 -0.13112E-02 -0.20360E-02 1734 0.173E-01 0.535E-02
DAV: 2 -0.242854704498E+04 -0.52102E-04 -0.75749E-04 2085 0.313E-02 0.466E-02
DAV: 3 -0.242854700595E+04 0.39024E-04 -0.21121E-04 2085 0.148E-02 0.188E-02
DAV: 4 -0.242854700184E+04 0.41117E-05 -0.29388E-05 1392 0.575E-03
60 F= -.24285470E+04 E0= -.24286316E+04 d E =-.132306E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001323 1 .order -0.001330 -0.001430 -0.001229
step: 0.3897(harm= 0.6942) dis= 0.00188 next Energy= -2428.550774 (dE=-0.509E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242854964132E+04 -0.26354E-02 -0.18240E-01 1704 0.518E-01 0.161E-01
DAV: 2 -0.242855011770E+04 -0.47638E-03 -0.68425E-03 2094 0.950E-02 0.145E-01
DAV: 3 -0.242854973068E+04 0.38701E-03 -0.19285E-03 2112 0.463E-02 0.611E-02
DAV: 4 -0.242854969822E+04 0.32466E-04 -0.41469E-04 2040 0.191E-02 0.482E-02
DAV: 5 -0.242854967811E+04 0.20109E-04 -0.30425E-04 2121 0.131E-02 0.318E-02
DAV: 6 -0.242854966629E+04 0.11819E-04 -0.77843E-05 1824 0.941E-03 0.104E-02
DAV: 7 -0.242854966580E+04 0.49194E-06 -0.19376E-05 1437 0.580E-03
61 F= -.24285497E+04 E0= -.24286344E+04 d E =-.398701E-02
curvature: -0.35 expect dE=-0.245E-02 dE for cont linesearch -0.589E-03
ZBRENT: increasing intervall
opt : 0.9742 next Energy= -2428.549076 (dE=-0.340E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242854897294E+04 0.69335E-03 -0.73182E-01 1704 0.104E+00 0.328E-01
DAV: 2 -0.242855109710E+04 -0.21242E-02 -0.33197E-02 2094 0.193E-01 0.299E-01
DAV: 3 -0.242854932832E+04 0.17688E-02 -0.95868E-03 2103 0.925E-02 0.106E-01
DAV: 4 -0.242854920690E+04 0.12143E-03 -0.10769E-03 1995 0.351E-02 0.753E-02
DAV: 5 -0.242854919463E+04 0.12268E-04 -0.10574E-03 2292 0.252E-02 0.787E-02
DAV: 6 -0.242854911798E+04 0.76645E-04 -0.46721E-04 2202 0.192E-02 0.219E-02
DAV: 7 -0.242854911665E+04 0.13316E-05 -0.82413E-05 2013 0.120E-02
62 F= -.24285491E+04 E0= -.24286343E+04 d E =-.343787E-02
curvature: 0.35 expect dE= 0.974E-02 dE for cont linesearch 0.990E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6444 next Energy= -2428.550405 (dE=-0.473E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242855032361E+04 -0.12056E-02 -0.23333E-01 1704 0.585E-01 0.179E-01
DAV: 2 -0.242855094565E+04 -0.62204E-03 -0.84127E-03 2085 0.106E-01 0.169E-01
DAV: 3 -0.242855045395E+04 0.49170E-03 -0.24949E-03 2112 0.508E-02 0.635E-02
DAV: 4 -0.242855040323E+04 0.50720E-04 -0.30338E-04 1977 0.186E-02 0.381E-02
DAV: 5 -0.242855040629E+04 -0.30641E-05 -0.33431E-04 2256 0.139E-02 0.449E-02
DAV: 6 -0.242855038429E+04 0.22008E-04 -0.15441E-04 1860 0.101E-02 0.139E-02
DAV: 7 -0.242855038519E+04 -0.90235E-06 -0.27833E-05 1419 0.566E-03
63 F= -.24285504E+04 E0= -.24286355E+04 d E =-.470640E-02
curvature: -0.26 expect dE=-0.297E-02 dE for cont linesearch -0.327E-06
trial: gam= 0.67684 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.158E-03 (trialstep = 0.206E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242855225679E+04 -0.18725E-02 -0.92960E-02 1704 0.371E-01 0.978E-02
DAV: 2 -0.242855247756E+04 -0.22077E-03 -0.32696E-03 2058 0.574E-02 0.837E-02
DAV: 3 -0.242855240847E+04 0.69095E-04 -0.12479E-03 2292 0.227E-02 0.537E-02
DAV: 4 -0.242855237917E+04 0.29295E-04 -0.23119E-04 1815 0.123E-02 0.261E-02
DAV: 5 -0.242855237511E+04 0.40610E-05 -0.57303E-05 1545 0.838E-03
64 F= -.24285524E+04 E0= -.24286374E+04 d E =-.198992E-02
trial-energy change: -0.001990 1 .order -0.002004 -0.002293 -0.001715
step: 0.8168(harm= 0.8168) dis= 0.00704 next Energy= -2428.554935 (dE=-0.455E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242855367799E+04 -0.12988E-02 -0.81420E-01 1704 0.110E+00 0.293E-01
DAV: 2 -0.242855559783E+04 -0.19198E-02 -0.28554E-02 2058 0.170E-01 0.245E-01
DAV: 3 -0.242855500000E+04 0.59783E-03 -0.11491E-02 2292 0.677E-02 0.156E-01
DAV: 4 -0.242855474565E+04 0.25435E-03 -0.18285E-03 2211 0.365E-02 0.755E-02
DAV: 5 -0.242855471663E+04 0.29027E-04 -0.49871E-04 2085 0.245E-02 0.512E-02
DAV: 6 -0.242855467712E+04 0.39505E-04 -0.25324E-04 2067 0.193E-02 0.177E-02
DAV: 7 -0.242855467795E+04 -0.82869E-06 -0.63253E-05 1986 0.904E-03
65 F= -.24285547E+04 E0= -.24286397E+04 d E =-.429276E-02
curvature: -0.74 expect dE=-0.733E-02 dE for cont linesearch -0.133E-04
trial: gam= 0.94858 g(F)= 0.986E-02 g(S)= 0.000E+00 ort =-0.602E-03 (trialstep = 0.247E+00)
search vector abs. value= 0.270E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242855628812E+04 -0.16110E-02 -0.16027E-01 1704 0.481E-01 0.102E-01
DAV: 2 -0.242855659649E+04 -0.30837E-03 -0.37909E-03 2049 0.676E-02 0.543E-02
DAV: 3 -0.242855657355E+04 0.22935E-04 -0.24093E-04 2220 0.173E-02 0.490E-02
DAV: 4 -0.242855655238E+04 0.21175E-04 -0.23988E-04 1932 0.126E-02 0.331E-02
DAV: 5 -0.242855654421E+04 0.81702E-05 -0.12802E-04 2004 0.123E-02 0.155E-02
DAV: 6 -0.242855654226E+04 0.19438E-05 -0.37710E-05 1401 0.631E-03
66 F= -.24285565E+04 E0= -.24286414E+04 d E =-.186432E-02
trial-energy change: -0.001864 1 .order -0.001861 -0.002292 -0.001430
step: 0.6556(harm= 0.6556) dis= 0.00613 next Energy= -2428.557724 (dE=-0.305E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242855706886E+04 -0.52465E-03 -0.44044E-01 1704 0.798E-01 0.169E-01
DAV: 2 -0.242855791817E+04 -0.84931E-03 -0.10471E-02 2049 0.112E-01 0.918E-02
DAV: 3 -0.242855786380E+04 0.54372E-04 -0.83282E-04 2283 0.298E-02 0.882E-02
DAV: 4 -0.242855778871E+04 0.75095E-04 -0.77434E-04 2319 0.213E-02 0.536E-02
DAV: 5 -0.242855776614E+04 0.22563E-04 -0.31474E-04 2013 0.203E-02 0.243E-02
DAV: 6 -0.242855776201E+04 0.41302E-05 -0.97621E-05 2022 0.105E-02
67 F= -.24285578E+04 E0= -.24286423E+04 d E =-.308406E-02
curvature: -0.95 expect dE=-0.708E-02 dE for cont linesearch -0.433E-06
trial: gam= 0.64790 g(F)= 0.744E-02 g(S)= 0.000E+00 ort = 0.111E-03 (trialstep = 0.328E+00)
search vector abs. value= 0.189E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242855944444E+04 -0.16783E-02 -0.19357E-01 1704 0.524E-01 0.117E-01
DAV: 2 -0.242855987436E+04 -0.42992E-03 -0.53031E-03 2040 0.771E-02 0.904E-02
DAV: 3 -0.242855983012E+04 0.44237E-04 -0.12685E-03 2337 0.271E-02 0.786E-02
DAV: 4 -0.242855976407E+04 0.66050E-04 -0.43187E-04 2130 0.156E-02 0.308E-02
DAV: 5 -0.242855976435E+04 -0.27518E-06 -0.14458E-04 2040 0.135E-02 0.197E-02
DAV: 6 -0.242855975892E+04 0.54304E-05 -0.54546E-05 1491 0.725E-03
68 F= -.24285598E+04 E0= -.24286443E+04 d E =-.199690E-02
trial-energy change: -0.001997 1 .order -0.001995 -0.002468 -0.001522
step: 0.8569(harm= 0.8569) dis= 0.00665 next Energy= -2428.560981 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856019862E+04 -0.43428E-03 -0.50099E-01 1704 0.843E-01 0.188E-01
DAV: 2 -0.242856131747E+04 -0.11188E-02 -0.13888E-02 2040 0.124E-01 0.148E-01
DAV: 3 -0.242856119563E+04 0.12184E-03 -0.33630E-03 2337 0.435E-02 0.129E-01
DAV: 4 -0.242856102177E+04 0.17387E-03 -0.12074E-03 2256 0.251E-02 0.501E-02
DAV: 5 -0.242856102007E+04 0.17011E-05 -0.38232E-04 2058 0.220E-02 0.323E-02
DAV: 6 -0.242856100558E+04 0.14485E-04 -0.15158E-04 2058 0.118E-02 0.132E-02
DAV: 7 -0.242856100434E+04 0.12381E-05 -0.16177E-05 1167 0.582E-03
69 F= -.24285610E+04 E0= -.24286457E+04 d E =-.324233E-02
curvature: -1.08 expect dE=-0.968E-02 dE for cont linesearch -0.284E-06
trial: gam= 1.25074 g(F)= 0.898E-02 g(S)= 0.000E+00 ort = 0.706E-04 (trialstep = 0.212E+00)
search vector abs. value= 0.387E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856241203E+04 -0.14065E-02 -0.16353E-01 1704 0.481E-01 0.989E-02
DAV: 2 -0.242856272232E+04 -0.31029E-03 -0.36914E-03 2022 0.656E-02 0.528E-02
DAV: 3 -0.242856270166E+04 0.20661E-04 -0.26653E-04 2130 0.154E-02 0.427E-02
DAV: 4 -0.242856268689E+04 0.14776E-04 -0.21989E-04 1734 0.111E-02 0.323E-02
DAV: 5 -0.242856268430E+04 0.25842E-05 -0.14657E-04 1905 0.109E-02 0.240E-02
DAV: 6 -0.242856267756E+04 0.67403E-05 -0.50258E-05 1410 0.682E-03
70 F= -.24285627E+04 E0= -.24286473E+04 d E =-.167322E-02
trial-energy change: -0.001673 1 .order -0.001674 -0.001922 -0.001426
step: 0.8215(harm= 0.8215) dis= 0.00902 next Energy= -2428.564730 (dE=-0.373E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856244418E+04 0.24012E-03 -0.13523E+00 1704 0.138E+00 0.285E-01
DAV: 2 -0.242856495997E+04 -0.25158E-02 -0.30170E-02 2022 0.188E-01 0.146E-01
DAV: 3 -0.242856475992E+04 0.20005E-03 -0.15310E-03 2094 0.413E-02 0.107E-01
DAV: 4 -0.242856469848E+04 0.61439E-04 -0.15957E-03 2310 0.318E-02 0.993E-02
DAV: 5 -0.242856463560E+04 0.62887E-04 -0.13830E-03 2220 0.310E-02 0.639E-02
DAV: 6 -0.242856459260E+04 0.42994E-04 -0.40844E-04 2022 0.185E-02 0.206E-02
DAV: 7 -0.242856459257E+04 0.31301E-07 -0.58823E-05 1824 0.868E-03
71 F= -.24285646E+04 E0= -.24286485E+04 d E =-.358823E-02
curvature: -1.75 expect dE=-0.163E-01 dE for cont linesearch -0.783E-05
trial: gam= 1.09179 g(F)= 0.931E-02 g(S)= 0.000E+00 ort =-0.416E-03 (trialstep = 0.237E+00)
search vector abs. value= 0.546E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856588879E+04 -0.12962E-02 -0.26716E-01 1704 0.615E-01 0.129E-01
DAV: 2 -0.242856643758E+04 -0.54879E-03 -0.66937E-03 2022 0.855E-02 0.901E-02
DAV: 3 -0.242856640069E+04 0.36892E-04 -0.14587E-03 2337 0.254E-02 0.806E-02
DAV: 4 -0.242856633222E+04 0.68469E-04 -0.49157E-04 2211 0.159E-02 0.374E-02
DAV: 5 -0.242856634089E+04 -0.86724E-05 -0.17167E-04 2022 0.142E-02 0.342E-02
DAV: 6 -0.242856632420E+04 0.16691E-04 -0.78879E-05 1851 0.974E-03 0.853E-03
DAV: 7 -0.242856632465E+04 -0.44328E-06 -0.11402E-05 1122 0.430E-03
72 F= -.24285663E+04 E0= -.24286500E+04 d E =-.173208E-02
trial-energy change: -0.001732 1 .order -0.001731 -0.002099 -0.001364
step: 0.6769(harm= 0.6769) dis= 0.00886 next Energy= -2428.567590 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856609975E+04 0.22445E-03 -0.92045E-01 1704 0.114E+00 0.236E-01
DAV: 2 -0.242856796506E+04 -0.18653E-02 -0.22685E-02 2022 0.158E-01 0.166E-01
DAV: 3 -0.242856783226E+04 0.13280E-03 -0.49529E-03 2337 0.469E-02 0.146E-01
DAV: 4 -0.242856759723E+04 0.23503E-03 -0.14656E-03 2310 0.290E-02 0.663E-02
DAV: 5 -0.242856762448E+04 -0.27250E-04 -0.55997E-04 2058 0.262E-02 0.606E-02
DAV: 6 -0.242856757175E+04 0.52736E-04 -0.25767E-04 2085 0.175E-02 0.165E-02
DAV: 7 -0.242856757293E+04 -0.11805E-05 -0.38681E-05 1707 0.751E-03
73 F= -.24285676E+04 E0= -.24286509E+04 d E =-.298036E-02
curvature: -2.09 expect dE=-0.142E-01 dE for cont linesearch -0.240E-06
trial: gam= 0.63327 g(F)= 0.681E-02 g(S)= 0.000E+00 ort =-0.793E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.286E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856887213E+04 -0.13004E-02 -0.25424E-01 1704 0.608E-01 0.142E-01
DAV: 2 -0.242856943323E+04 -0.56110E-03 -0.70509E-03 2058 0.898E-02 0.105E-01
DAV: 3 -0.242856931325E+04 0.11998E-03 -0.13802E-03 2184 0.305E-02 0.672E-02
DAV: 4 -0.242856925923E+04 0.54016E-04 -0.32798E-04 2085 0.159E-02 0.362E-02
DAV: 5 -0.242856926627E+04 -0.70323E-05 -0.25094E-04 2148 0.146E-02 0.407E-02
DAV: 6 -0.242856924480E+04 0.21467E-04 -0.12029E-04 1707 0.105E-02 0.102E-02
DAV: 7 -0.242856924611E+04 -0.13080E-05 -0.21453E-05 1284 0.483E-03
74 F= -.24285692E+04 E0= -.24286525E+04 d E =-.167318E-02
trial-energy change: -0.001673 1 .order -0.001676 -0.002197 -0.001155
step: 0.6852(harm= 0.6852) dis= 0.00660 next Energy= -2428.569890 (dE=-0.232E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242856942902E+04 -0.18422E-03 -0.31260E-01 1704 0.674E-01 0.158E-01
DAV: 2 -0.242857012079E+04 -0.69177E-03 -0.86452E-03 2058 0.998E-02 0.117E-01
DAV: 3 -0.242856996771E+04 0.15308E-03 -0.16691E-03 2166 0.342E-02 0.740E-02
DAV: 4 -0.242856989865E+04 0.69064E-04 -0.37855E-04 2085 0.177E-02 0.392E-02
DAV: 5 -0.242856990687E+04 -0.82271E-05 -0.31433E-04 2193 0.165E-02 0.459E-02
DAV: 6 -0.242856987850E+04 0.28374E-04 -0.15760E-04 1941 0.119E-02 0.115E-02
DAV: 7 -0.242856987993E+04 -0.14353E-05 -0.26541E-05 1392 0.551E-03
75 F= -.24285699E+04 E0= -.24286532E+04 d E =-.230701E-02
curvature: -1.45 expect dE=-0.809E-02 dE for cont linesearch -0.175E-09
trial: gam= 0.82836 g(F)= 0.558E-02 g(S)= 0.000E+00 ort =-0.186E-05 (trialstep = 0.397E+00)
search vector abs. value= 0.252E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857105262E+04 -0.11741E-02 -0.31648E-01 1704 0.678E-01 0.155E-01
DAV: 2 -0.242857175721E+04 -0.70459E-03 -0.88993E-03 2058 0.100E-01 0.129E-01
DAV: 3 -0.242857156264E+04 0.19457E-03 -0.19800E-03 2238 0.358E-02 0.746E-02
DAV: 4 -0.242857150633E+04 0.56312E-04 -0.46256E-04 2130 0.173E-02 0.441E-02
DAV: 5 -0.242857150856E+04 -0.22264E-05 -0.29109E-04 2184 0.153E-02 0.411E-02
DAV: 6 -0.242857148774E+04 0.20815E-04 -0.14057E-04 1887 0.116E-02 0.115E-02
DAV: 7 -0.242857148885E+04 -0.11028E-05 -0.25872E-05 1347 0.511E-03
76 F= -.24285715E+04 E0= -.24286546E+04 d E =-.160891E-02
trial-energy change: -0.001609 1 .order -0.001609 -0.002215 -0.001004
step: 0.7259(harm= 0.7259) dis= 0.00700 next Energy= -2428.571905 (dE=-0.202E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857159933E+04 -0.11158E-03 -0.21739E-01 1704 0.562E-01 0.130E-01
DAV: 2 -0.242857208756E+04 -0.48824E-03 -0.61573E-03 2058 0.833E-02 0.108E-01
DAV: 3 -0.242857195209E+04 0.13547E-03 -0.13987E-03 2238 0.301E-02 0.629E-02
DAV: 4 -0.242857191118E+04 0.40911E-04 -0.33345E-04 2094 0.146E-02 0.370E-02
DAV: 5 -0.242857191126E+04 -0.86991E-07 -0.19948E-04 2031 0.129E-02 0.338E-02
DAV: 6 -0.242857189596E+04 0.15309E-04 -0.96522E-05 1680 0.102E-02 0.963E-03
DAV: 7 -0.242857189651E+04 -0.55773E-06 -0.19393E-05 1221 0.466E-03
77 F= -.24285719E+04 E0= -.24286548E+04 d E =-.201658E-02
curvature: -1.64 expect dE=-0.754E-02 dE for cont linesearch -0.389E-07
trial: gam= 0.82775 g(F)= 0.460E-02 g(S)= 0.000E+00 ort =-0.245E-04 (trialstep = 0.463E+00)
search vector abs. value= 0.218E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857285928E+04 -0.96333E-03 -0.37897E-01 1704 0.744E-01 0.167E-01
DAV: 2 -0.242857380545E+04 -0.94617E-03 -0.11281E-02 2049 0.114E-01 0.160E-01
DAV: 3 -0.242857343055E+04 0.37491E-03 -0.23622E-03 2112 0.427E-02 0.724E-02
DAV: 4 -0.242857337751E+04 0.53032E-04 -0.32910E-04 1986 0.168E-02 0.426E-02
DAV: 5 -0.242857339286E+04 -0.15342E-04 -0.40017E-04 2292 0.169E-02 0.529E-02
DAV: 6 -0.242857335784E+04 0.35011E-04 -0.21449E-04 2031 0.119E-02 0.104E-02
DAV: 7 -0.242857336137E+04 -0.35258E-05 -0.21676E-05 1383 0.502E-03
78 F= -.24285734E+04 E0= -.24286566E+04 d E =-.146486E-02
trial-energy change: -0.001465 1 .order -0.001461 -0.002118 -0.000804
step: 0.7457(harm= 0.7457) dis= 0.00663 next Energy= -2428.573603 (dE=-0.171E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857341679E+04 -0.58946E-04 -0.14162E-01 1704 0.455E-01 0.104E-01
DAV: 2 -0.242857377724E+04 -0.36045E-03 -0.41650E-03 2049 0.701E-02 0.997E-02
DAV: 3 -0.242857363262E+04 0.14462E-03 -0.85637E-04 2103 0.266E-02 0.446E-02
DAV: 4 -0.242857361159E+04 0.21026E-04 -0.11851E-04 1878 0.104E-02 0.256E-02
DAV: 5 -0.242857361744E+04 -0.58489E-05 -0.14707E-04 1842 0.106E-02 0.329E-02
DAV: 6 -0.242857360363E+04 0.13806E-04 -0.83992E-05 1464 0.758E-03 0.653E-03
DAV: 7 -0.242857360491E+04 -0.12743E-05 -0.93632E-06 1131 0.339E-03
79 F= -.24285736E+04 E0= -.24286570E+04 d E =-.170839E-02
curvature: -1.78 expect dE=-0.693E-02 dE for cont linesearch -0.494E-08
trial: gam= 0.83869 g(F)= 0.390E-02 g(S)= 0.000E+00 ort =-0.779E-05 (trialstep = 0.519E+00)
search vector abs. value= 0.192E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857433145E+04 -0.72782E-03 -0.44391E-01 1704 0.803E-01 0.169E-01
DAV: 2 -0.242857524487E+04 -0.91341E-03 -0.10535E-02 2013 0.112E-01 0.106E-01
DAV: 3 -0.242857515788E+04 0.86986E-04 -0.87034E-04 2121 0.334E-02 0.803E-02
DAV: 4 -0.242857506850E+04 0.89377E-04 -0.27159E-04 2076 0.196E-02 0.425E-02
DAV: 5 -0.242857507328E+04 -0.47802E-05 -0.31526E-04 2103 0.180E-02 0.435E-02
DAV: 6 -0.242857505318E+04 0.20109E-04 -0.19205E-04 1788 0.104E-02 0.127E-02
DAV: 7 -0.242857505416E+04 -0.98323E-06 -0.20705E-05 1185 0.492E-03
80 F= -.24285751E+04 E0= -.24286585E+04 d E =-.144925E-02
trial-energy change: -0.001449 1 .order -0.001452 -0.002021 -0.000884
step: 0.9233(harm= 0.9233) dis= 0.00565 next Energy= -2428.575401 (dE=-0.180E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857495776E+04 0.95414E-04 -0.26869E-01 1704 0.625E-01 0.133E-01
DAV: 2 -0.242857551912E+04 -0.56135E-03 -0.64149E-03 2013 0.879E-02 0.832E-02
DAV: 3 -0.242857546678E+04 0.52339E-04 -0.52224E-04 2112 0.262E-02 0.632E-02
DAV: 4 -0.242857541097E+04 0.55804E-04 -0.16292E-04 2031 0.154E-02 0.331E-02
DAV: 5 -0.242857541377E+04 -0.27927E-05 -0.19132E-04 2085 0.141E-02 0.334E-02
DAV: 6 -0.242857540201E+04 0.11751E-04 -0.11056E-04 1464 0.795E-03 0.973E-03
DAV: 7 -0.242857540252E+04 -0.50457E-06 -0.12026E-05 1095 0.403E-03
81 F= -.24285754E+04 E0= -.24286588E+04 d E =-.179761E-02
curvature: -2.28 expect dE=-0.123E-01 dE for cont linesearch -0.416E-07
trial: gam= 1.38354 g(F)= 0.541E-02 g(S)= 0.000E+00 ort = 0.187E-04 (trialstep = 0.273E+00)
search vector abs. value= 0.423E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857613864E+04 -0.73662E-03 -0.26499E-01 1704 0.619E-01 0.122E-01
DAV: 2 -0.242857667132E+04 -0.53268E-03 -0.62212E-03 1986 0.852E-02 0.746E-02
DAV: 3 -0.242857664981E+04 0.21508E-04 -0.72712E-04 2328 0.206E-02 0.699E-02
DAV: 4 -0.242857660658E+04 0.43234E-04 -0.46447E-04 2094 0.140E-02 0.384E-02
DAV: 5 -0.242857660676E+04 -0.18120E-06 -0.14756E-04 2013 0.139E-02 0.249E-02
DAV: 6 -0.242857659778E+04 0.89753E-05 -0.52340E-05 1572 0.804E-03
82 F= -.24285766E+04 E0= -.24286599E+04 d E =-.119526E-02
trial-energy change: -0.001195 1 .order -0.001192 -0.001483 -0.000900
step: 0.6949(harm= 0.6949) dis= 0.00583 next Energy= -2428.577290 (dE=-0.189E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857620178E+04 0.40498E-03 -0.63259E-01 1704 0.957E-01 0.191E-01
DAV: 2 -0.242857747650E+04 -0.12747E-02 -0.14973E-02 1986 0.132E-01 0.116E-01
DAV: 3 -0.242857742495E+04 0.51550E-04 -0.17926E-03 2328 0.324E-02 0.108E-01
DAV: 4 -0.242857732125E+04 0.10370E-03 -0.11434E-03 2382 0.218E-02 0.593E-02
DAV: 5 -0.242857732102E+04 0.22276E-06 -0.35171E-04 2040 0.218E-02 0.391E-02
DAV: 6 -0.242857729901E+04 0.22012E-04 -0.13490E-04 2049 0.128E-02 0.132E-02
DAV: 7 -0.242857729843E+04 0.58424E-06 -0.18187E-05 1212 0.511E-03
83 F= -.24285773E+04 E0= -.24286604E+04 d E =-.189591E-02
curvature: -2.70 expect dE=-0.135E-01 dE for cont linesearch -0.204E-06
trial: gam= 0.92987 g(F)= 0.498E-02 g(S)= 0.000E+00 ort =-0.565E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.414E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857791648E+04 -0.61747E-03 -0.43176E-01 1704 0.788E-01 0.158E-01
DAV: 2 -0.242857878821E+04 -0.87173E-03 -0.10073E-02 1995 0.108E-01 0.923E-02
DAV: 3 -0.242857874971E+04 0.38498E-04 -0.92584E-04 2229 0.264E-02 0.818E-02
DAV: 4 -0.242857869115E+04 0.58562E-04 -0.62707E-04 2247 0.177E-02 0.485E-02
DAV: 5 -0.242857869121E+04 -0.55239E-07 -0.30718E-04 2058 0.174E-02 0.348E-02
DAV: 6 -0.242857867511E+04 0.16095E-04 -0.11474E-04 1770 0.111E-02 0.112E-02
DAV: 7 -0.242857867524E+04 -0.13060E-06 -0.17136E-05 1122 0.445E-03
84 F= -.24285787E+04 E0= -.24286621E+04 d E =-.137681E-02
trial-energy change: -0.001377 1 .order -0.001360 -0.001763 -0.000956
step: 0.7813(harm= 0.7813) dis= 0.00676 next Energy= -2428.579225 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857818281E+04 0.49230E-03 -0.60702E-01 1704 0.935E-01 0.187E-01
DAV: 2 -0.242857940391E+04 -0.12211E-02 -0.14134E-02 1995 0.129E-01 0.109E-01
DAV: 3 -0.242857934801E+04 0.55899E-04 -0.12672E-03 2229 0.309E-02 0.964E-02
DAV: 4 -0.242857926664E+04 0.81366E-04 -0.88757E-04 2256 0.211E-02 0.576E-02
DAV: 5 -0.242857926206E+04 0.45841E-05 -0.41177E-04 2076 0.209E-02 0.398E-02
DAV: 6 -0.242857924050E+04 0.21561E-04 -0.15383E-04 2049 0.132E-02 0.138E-02
DAV: 7 -0.242857924015E+04 0.35277E-06 -0.23651E-05 1275 0.529E-03
85 F= -.24285792E+04 E0= -.24286630E+04 d E =-.194172E-02
curvature: -3.28 expect dE=-0.168E-01 dE for cont linesearch -0.466E-06
trial: gam= 1.01803 g(F)= 0.513E-02 g(S)= 0.000E+00 ort =-0.767E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.479E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242857974973E+04 -0.50923E-03 -0.56876E-01 1704 0.907E-01 0.181E-01
DAV: 2 -0.242858086450E+04 -0.11148E-02 -0.12837E-02 1959 0.123E-01 0.949E-02
DAV: 3 -0.242858079466E+04 0.69838E-04 -0.43805E-04 2103 0.234E-02 0.688E-02
DAV: 4 -0.242858077153E+04 0.23135E-04 -0.40230E-04 2265 0.191E-02 0.565E-02
DAV: 5 -0.242858074336E+04 0.28163E-04 -0.32250E-04 2067 0.175E-02 0.250E-02
DAV: 6 -0.242858073946E+04 0.39015E-05 -0.91163E-05 1689 0.874E-03
86 F= -.24285807E+04 E0= -.24286647E+04 d E =-.149931E-02
trial-energy change: -0.001499 1 .order -0.001478 -0.001931 -0.001025
step: 0.8148(harm= 0.8148) dis= 0.00693 next Energy= -2428.581298 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858006847E+04 0.67489E-03 -0.72720E-01 1704 0.103E+00 0.207E-01
DAV: 2 -0.242858149999E+04 -0.14315E-02 -0.16502E-02 1959 0.139E-01 0.108E-01
DAV: 3 -0.242858141465E+04 0.85341E-04 -0.62293E-04 2112 0.273E-02 0.794E-02
DAV: 4 -0.242858137792E+04 0.36735E-04 -0.51071E-04 2274 0.216E-02 0.627E-02
DAV: 5 -0.242858134714E+04 0.30777E-04 -0.41431E-04 2085 0.202E-02 0.303E-02
DAV: 6 -0.242858133984E+04 0.73028E-05 -0.13178E-04 1923 0.104E-02 0.148E-02
DAV: 7 -0.242858133812E+04 0.17175E-05 -0.17911E-05 1086 0.534E-03
87 F= -.24285813E+04 E0= -.24286653E+04 d E =-.209797E-02
curvature: -3.87 expect dE=-0.205E-01 dE for cont linesearch -0.361E-09
trial: gam= 1.02295 g(F)= 0.530E-02 g(S)= 0.000E+00 ort =-0.211E-05 (trialstep = 0.405E+00)
search vector abs. value= 0.554E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858180818E+04 -0.46835E-03 -0.69793E-01 1704 0.101E+00 0.196E-01
DAV: 2 -0.242858321405E+04 -0.14059E-02 -0.16276E-02 1986 0.138E-01 0.134E-01
DAV: 3 -0.242858310976E+04 0.10429E-03 -0.19108E-03 2292 0.383E-02 0.110E-01
DAV: 4 -0.242858298298E+04 0.12678E-03 -0.80470E-04 2310 0.232E-02 0.590E-02
DAV: 5 -0.242858300301E+04 -0.20035E-04 -0.60058E-04 2139 0.221E-02 0.565E-02
DAV: 6 -0.242858296000E+04 0.43009E-04 -0.23369E-04 2058 0.150E-02 0.143E-02
DAV: 7 -0.242858296228E+04 -0.22760E-05 -0.33029E-05 1527 0.643E-03
88 F= -.24285830E+04 E0= -.24286666E+04 d E =-.162416E-02
trial-energy change: -0.001624 1 .order -0.001612 -0.002146 -0.001077
step: 0.8138(harm= 0.8138) dis= 0.00776 next Energy= -2428.583493 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858233768E+04 0.62232E-03 -0.70945E-01 1704 0.102E+00 0.198E-01
DAV: 2 -0.242858377456E+04 -0.14369E-02 -0.16614E-02 1995 0.139E-01 0.136E-01
DAV: 3 -0.242858366782E+04 0.10674E-03 -0.20290E-03 2301 0.389E-02 0.113E-01
DAV: 4 -0.242858353357E+04 0.13425E-03 -0.83457E-04 2310 0.237E-02 0.593E-02
DAV: 5 -0.242858355313E+04 -0.19563E-04 -0.59431E-04 2112 0.224E-02 0.564E-02
DAV: 6 -0.242858350901E+04 0.44119E-04 -0.23297E-04 2076 0.155E-02 0.144E-02
DAV: 7 -0.242858351107E+04 -0.20544E-05 -0.33672E-05 1545 0.666E-03
89 F= -.24285835E+04 E0= -.24286667E+04 d E =-.217295E-02
curvature: -4.26 expect dE=-0.227E-01 dE for cont linesearch -0.155E-07
trial: gam= 1.01602 g(F)= 0.534E-02 g(S)= 0.000E+00 ort =-0.142E-04 (trialstep = 0.432E+00)
search vector abs. value= 0.625E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858368725E+04 -0.17824E-03 -0.91049E-01 1704 0.115E+00 0.221E-01
DAV: 2 -0.242858557794E+04 -0.18907E-02 -0.21527E-02 1995 0.159E-01 0.170E-01
DAV: 3 -0.242858533228E+04 0.24566E-03 -0.26358E-03 2211 0.458E-02 0.119E-01
DAV: 4 -0.242858518027E+04 0.15201E-03 -0.75954E-04 2157 0.253E-02 0.645E-02
DAV: 5 -0.242858521697E+04 -0.36702E-04 -0.80757E-04 2202 0.259E-02 0.709E-02
DAV: 6 -0.242858515014E+04 0.66831E-04 -0.36936E-04 2202 0.173E-02 0.150E-02
DAV: 7 -0.242858515509E+04 -0.49479E-05 -0.37914E-05 1653 0.726E-03
90 F= -.24285852E+04 E0= -.24286684E+04 d E =-.164402E-02
trial-energy change: -0.001644 1 .order -0.001640 -0.002299 -0.000981
step: 0.7527(harm= 0.7527) dis= 0.00743 next Energy= -2428.585516 (dE=-0.200E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858469949E+04 0.45065E-03 -0.50341E-01 1704 0.854E-01 0.165E-01
DAV: 2 -0.242858575099E+04 -0.10515E-02 -0.11872E-02 1995 0.119E-01 0.127E-01
DAV: 3 -0.242858561494E+04 0.13605E-03 -0.13998E-03 2211 0.342E-02 0.888E-02
DAV: 4 -0.242858552859E+04 0.86359E-04 -0.40777E-04 2148 0.190E-02 0.475E-02
DAV: 5 -0.242858554819E+04 -0.19608E-04 -0.44192E-04 2202 0.197E-02 0.528E-02
DAV: 6 -0.242858551096E+04 0.37238E-04 -0.21018E-04 2094 0.129E-02 0.114E-02
DAV: 7 -0.242858551337E+04 -0.24148E-05 -0.20999E-05 1437 0.567E-03
91 F= -.24285855E+04 E0= -.24286687E+04 d E =-.200230E-02
curvature: -4.42 expect dE=-0.248E-01 dE for cont linesearch -0.300E-07
trial: gam= 1.06177 g(F)= 0.561E-02 g(S)= 0.000E+00 ort =-0.206E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.761E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858547099E+04 0.39968E-04 -0.10417E+00 1704 0.123E+00 0.231E-01
DAV: 2 -0.242858751699E+04 -0.20460E-02 -0.23249E-02 1959 0.166E-01 0.142E-01
DAV: 3 -0.242858740756E+04 0.10943E-03 -0.13553E-03 2166 0.388E-02 0.116E-01
DAV: 4 -0.242858726472E+04 0.14285E-03 -0.68081E-04 2193 0.259E-02 0.686E-02
DAV: 5 -0.242858725712E+04 0.75981E-05 -0.61823E-04 2076 0.257E-02 0.476E-02
DAV: 6 -0.242858723176E+04 0.25358E-04 -0.23903E-04 2094 0.142E-02 0.172E-02
DAV: 7 -0.242858723095E+04 0.81379E-06 -0.28388E-05 1428 0.663E-03
92 F= -.24285872E+04 E0= -.24286705E+04 d E =-.171758E-02
trial-energy change: -0.001718 1 .order -0.001716 -0.002277 -0.001154
step: 0.8263(harm= 0.8263) dis= 0.00797 next Energy= -2428.587821 (dE=-0.231E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858593635E+04 0.12954E-02 -0.10987E+00 1704 0.126E+00 0.238E-01
DAV: 2 -0.242858810730E+04 -0.21710E-02 -0.24589E-02 1959 0.171E-01 0.146E-01
DAV: 3 -0.242858799320E+04 0.11410E-03 -0.13859E-03 2157 0.399E-02 0.120E-01
DAV: 4 -0.242858784052E+04 0.15268E-03 -0.70041E-04 2166 0.268E-02 0.704E-02
DAV: 5 -0.242858783171E+04 0.88065E-05 -0.64876E-04 2085 0.265E-02 0.487E-02
DAV: 6 -0.242858780525E+04 0.26466E-04 -0.25036E-04 2094 0.146E-02 0.178E-02
DAV: 7 -0.242858780406E+04 0.11904E-05 -0.29369E-05 1500 0.702E-03
93 F= -.24285878E+04 E0= -.24286710E+04 d E =-.229069E-02
curvature: -5.63 expect dE=-0.368E-01 dE for cont linesearch -0.167E-06
trial: gam= 1.12827 g(F)= 0.655E-02 g(S)= 0.000E+00 ort =-0.476E-04 (trialstep = 0.362E+00)
search vector abs. value= 0.103E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858765624E+04 0.14901E-03 -0.11054E+00 1704 0.127E+00 0.239E-01
DAV: 2 -0.242858978989E+04 -0.21336E-02 -0.24277E-02 1950 0.169E-01 0.131E-01
DAV: 3 -0.242858968247E+04 0.10742E-03 -0.10741E-03 2211 0.331E-02 0.106E-01
DAV: 4 -0.242858963759E+04 0.44884E-04 -0.14721E-03 2328 0.275E-02 0.881E-02
DAV: 5 -0.242858956261E+04 0.74979E-04 -0.60007E-04 2058 0.268E-02 0.216E-02
DAV: 6 -0.242858956983E+04 -0.72233E-05 -0.10455E-04 2022 0.119E-02 0.177E-02
DAV: 7 -0.242858956611E+04 0.37210E-05 -0.14857E-05 1122 0.540E-03
94 F= -.24285896E+04 E0= -.24286726E+04 d E =-.176205E-02
trial-energy change: -0.001762 1 .order -0.001759 -0.002351 -0.001168
step: 0.7192(harm= 0.7192) dis= 0.00773 next Energy= -2428.590140 (dE=-0.234E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858829246E+04 0.12774E-02 -0.10769E+00 1704 0.125E+00 0.237E-01
DAV: 2 -0.242859037286E+04 -0.20804E-02 -0.23662E-02 1950 0.167E-01 0.129E-01
DAV: 3 -0.242859026780E+04 0.10506E-03 -0.99576E-04 2211 0.327E-02 0.104E-01
DAV: 4 -0.242859022684E+04 0.40956E-04 -0.13989E-03 2328 0.273E-02 0.871E-02
DAV: 5 -0.242859015294E+04 0.73898E-04 -0.61304E-04 2067 0.269E-02 0.236E-02
DAV: 6 -0.242859015863E+04 -0.56918E-05 -0.10949E-04 2031 0.121E-02 0.179E-02
DAV: 7 -0.242859015464E+04 0.39899E-05 -0.15872E-05 1167 0.560E-03
95 F= -.24285902E+04 E0= -.24286730E+04 d E =-.235059E-02
curvature: -5.72 expect dE=-0.339E-01 dE for cont linesearch -0.655E-08
trial: gam= 0.90346 g(F)= 0.594E-02 g(S)= 0.000E+00 ort =-0.109E-04 (trialstep = 0.433E+00)
search vector abs. value= 0.902E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242858969768E+04 0.46096E-03 -0.13901E+00 1704 0.142E+00 0.262E-01
DAV: 2 -0.242859238207E+04 -0.26844E-02 -0.31007E-02 1950 0.191E-01 0.162E-01
DAV: 3 -0.242859227585E+04 0.10622E-03 -0.27212E-03 2328 0.448E-02 0.149E-01
DAV: 4 -0.242859209333E+04 0.18252E-03 -0.22306E-03 2382 0.315E-02 0.897E-02
DAV: 5 -0.242859205171E+04 0.41620E-04 -0.77763E-04 2076 0.313E-02 0.364E-02
DAV: 6 -0.242859203850E+04 0.13213E-04 -0.23842E-04 2022 0.162E-02 0.195E-02
DAV: 7 -0.242859203559E+04 0.29098E-05 -0.27972E-05 1401 0.695E-03
96 F= -.24285920E+04 E0= -.24286748E+04 d E =-.188095E-02
trial-energy change: -0.001881 1 .order -0.001863 -0.002568 -0.001158
step: 0.7890(harm= 0.7890) dis= 0.00757 next Energy= -2428.592492 (dE=-0.234E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859093365E+04 0.11049E-02 -0.93673E-01 1704 0.117E+00 0.217E-01
DAV: 2 -0.242859275698E+04 -0.18233E-02 -0.21028E-02 1950 0.158E-01 0.134E-01
DAV: 3 -0.242859268352E+04 0.73454E-04 -0.19194E-03 2328 0.374E-02 0.124E-01
DAV: 4 -0.242859255385E+04 0.12967E-03 -0.15025E-03 2382 0.260E-02 0.733E-02
DAV: 5 -0.242859252969E+04 0.24159E-04 -0.52586E-04 2058 0.263E-02 0.350E-02
DAV: 6 -0.242859251473E+04 0.14963E-04 -0.16372E-04 2067 0.145E-02 0.174E-02
DAV: 7 -0.242859251230E+04 0.24315E-05 -0.25022E-05 1311 0.621E-03
97 F= -.24285925E+04 E0= -.24286752E+04 d E =-.235765E-02
curvature: -6.01 expect dE=-0.350E-01 dE for cont linesearch -0.211E-06
trial: gam= 0.99112 g(F)= 0.584E-02 g(S)= 0.000E+00 ort =-0.563E-04 (trialstep = 0.482E+00)
search vector abs. value= 0.943E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859148325E+04 0.10315E-02 -0.17579E+00 1704 0.160E+00 0.300E-01
DAV: 2 -0.242859480237E+04 -0.33191E-02 -0.38439E-02 1950 0.214E-01 0.165E-01
DAV: 3 -0.242859456999E+04 0.23238E-03 -0.11311E-03 2094 0.386E-02 0.112E-01
DAV: 4 -0.242859459422E+04 -0.24233E-04 -0.17952E-03 2364 0.373E-02 0.121E-01
DAV: 5 -0.242859444928E+04 0.14494E-03 -0.16037E-03 2283 0.334E-02 0.449E-02
DAV: 6 -0.242859444517E+04 0.41112E-05 -0.24938E-04 2004 0.157E-02 0.246E-02
DAV: 7 -0.242859444069E+04 0.44839E-05 -0.37755E-05 1599 0.779E-03
98 F= -.24285944E+04 E0= -.24286769E+04 d E =-.192839E-02
trial-energy change: -0.001928 1 .order -0.001907 -0.002788 -0.001025
step: 0.7628(harm= 0.7628) dis= 0.00678 next Energy= -2428.594717 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859371342E+04 0.73176E-03 -0.59412E-01 1704 0.930E-01 0.176E-01
DAV: 2 -0.242859485005E+04 -0.11366E-02 -0.13081E-02 1950 0.125E-01 0.956E-02
DAV: 3 -0.242859477024E+04 0.79807E-04 -0.30906E-04 2103 0.223E-02 0.631E-02
DAV: 4 -0.242859477547E+04 -0.52333E-05 -0.43330E-04 2238 0.220E-02 0.603E-02
DAV: 5 -0.242859473158E+04 0.43890E-04 -0.35953E-04 2211 0.188E-02 0.231E-02
DAV: 6 -0.242859472966E+04 0.19176E-05 -0.75269E-05 1842 0.855E-03
99 F= -.24285947E+04 E0= -.24286770E+04 d E =-.221737E-02
curvature: -6.23 expect dE=-0.383E-01 dE for cont linesearch -0.196E-06
trial: gam= 1.07014 g(F)= 0.616E-02 g(S)= 0.000E+00 ort =-0.545E-04 (trialstep = 0.445E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859365368E+04 0.10779E-02 -0.17721E+00 1704 0.161E+00 0.299E-01
DAV: 2 -0.242859697518E+04 -0.33215E-02 -0.38306E-02 1923 0.214E-01 0.166E-01
DAV: 3 -0.242859676831E+04 0.20687E-03 -0.13775E-03 2157 0.379E-02 0.119E-01
DAV: 4 -0.242859679018E+04 -0.21874E-04 -0.23878E-03 2454 0.364E-02 0.134E-01
DAV: 5 -0.242859661453E+04 0.17565E-03 -0.15750E-03 2238 0.332E-02 0.299E-02
DAV: 6 -0.242859663012E+04 -0.15590E-04 -0.17870E-04 1968 0.148E-02 0.216E-02
DAV: 7 -0.242859662565E+04 0.44683E-05 -0.25743E-05 1311 0.691E-03
100 F= -.24285966E+04 E0= -.24286786E+04 d E =-.189599E-02
trial-energy change: -0.001896 1 .order -0.001877 -0.002717 -0.001038
step: 0.7208(harm= 0.7208) dis= 0.00678 next Energy= -2428.596928 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859581453E+04 0.81559E-03 -0.67851E-01 1704 0.995E-01 0.186E-01
DAV: 2 -0.242859709971E+04 -0.12852E-02 -0.14706E-02 1932 0.132E-01 0.102E-01
DAV: 3 -0.242859701856E+04 0.81143E-04 -0.43070E-04 2139 0.232E-02 0.723E-02
DAV: 4 -0.242859702778E+04 -0.92167E-05 -0.80375E-04 2427 0.224E-02 0.794E-02
DAV: 5 -0.242859696345E+04 0.64334E-04 -0.55508E-04 2220 0.203E-02 0.217E-02
DAV: 6 -0.242859696625E+04 -0.28016E-05 -0.72596E-05 1923 0.952E-03
101 F= -.24285970E+04 E0= -.24286788E+04 d E =-.223658E-02
curvature: -6.74 expect dE=-0.400E-01 dE for cont linesearch -0.477E-06
trial: gam= 0.89257 g(F)= 0.593E-02 g(S)= 0.000E+00 ort = 0.898E-04 (trialstep = 0.500E+00)
search vector abs. value= 0.970E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859594975E+04 0.10137E-02 -0.18799E+00 1704 0.166E+00 0.307E-01
DAV: 2 -0.242859943564E+04 -0.34859E-02 -0.40528E-02 1959 0.221E-01 0.178E-01
DAV: 3 -0.242859924015E+04 0.19548E-03 -0.19899E-03 2130 0.476E-02 0.140E-01
DAV: 4 -0.242859909828E+04 0.14188E-03 -0.18495E-03 2238 0.378E-02 0.102E-01
DAV: 5 -0.242859902623E+04 0.72041E-04 -0.11038E-03 2103 0.364E-02 0.509E-02
DAV: 6 -0.242859900832E+04 0.17917E-04 -0.35221E-04 2049 0.180E-02 0.255E-02
DAV: 7 -0.242859900253E+04 0.57828E-05 -0.41970E-05 1653 0.778E-03
102 F= -.24285990E+04 E0= -.24286807E+04 d E =-.203629E-02
trial-energy change: -0.002036 1 .order -0.002024 -0.003008 -0.001040
step: 0.7650(harm= 0.7650) dis= 0.00693 next Energy= -2428.599265 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859840768E+04 0.60064E-03 -0.52637E-01 1704 0.877E-01 0.164E-01
DAV: 2 -0.242859940372E+04 -0.99604E-03 -0.11463E-02 1959 0.117E-01 0.947E-02
DAV: 3 -0.242859934955E+04 0.54173E-04 -0.52276E-04 2103 0.257E-02 0.742E-02
DAV: 4 -0.242859930531E+04 0.44236E-04 -0.43749E-04 2139 0.204E-02 0.523E-02
DAV: 5 -0.242859928575E+04 0.19560E-04 -0.30012E-04 2067 0.198E-02 0.277E-02
DAV: 6 -0.242859928042E+04 0.53313E-05 -0.10676E-04 1968 0.967E-03 0.138E-02
DAV: 7 -0.242859927846E+04 0.19618E-05 -0.11477E-05 1068 0.435E-03
103 F= -.24285993E+04 E0= -.24286810E+04 d E =-.231221E-02
curvature: -6.17 expect dE=-0.368E-01 dE for cont linesearch -0.630E-08
trial: gam= 1.03328 g(F)= 0.596E-02 g(S)= 0.000E+00 ort = 0.995E-05 (trialstep = 0.490E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242859791287E+04 0.13675E-02 -0.20024E+00 1704 0.171E+00 0.318E-01
DAV: 2 -0.242860162108E+04 -0.37082E-02 -0.42963E-02 1950 0.228E-01 0.182E-01
DAV: 3 -0.242860136629E+04 0.25479E-03 -0.12536E-03 2094 0.464E-02 0.131E-01
DAV: 4 -0.242860126595E+04 0.10034E-03 -0.94795E-04 2112 0.363E-02 0.997E-02
DAV: 5 -0.242860117317E+04 0.92777E-04 -0.86221E-04 2085 0.336E-02 0.444E-02
DAV: 6 -0.242860115752E+04 0.15656E-04 -0.34985E-04 2031 0.167E-02 0.249E-02
DAV: 7 -0.242860115322E+04 0.42937E-05 -0.51120E-05 1455 0.796E-03
104 F= -.24286012E+04 E0= -.24286827E+04 d E =-.187476E-02
trial-energy change: -0.001875 1 .order -0.001862 -0.002925 -0.000799
step: 0.6743(harm= 0.6743) dis= 0.00664 next Energy= -2428.601291 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860082834E+04 0.32918E-03 -0.28377E-01 1704 0.645E-01 0.123E-01
DAV: 2 -0.242860137172E+04 -0.54338E-03 -0.62312E-03 1950 0.868E-02 0.694E-02
DAV: 3 -0.242860133879E+04 0.32922E-04 -0.21789E-04 2103 0.187E-02 0.516E-02
DAV: 4 -0.242860132055E+04 0.18246E-04 -0.16972E-04 2076 0.148E-02 0.375E-02
DAV: 5 -0.242860130833E+04 0.12214E-04 -0.13657E-04 2013 0.139E-02 0.179E-02
DAV: 6 -0.242860130538E+04 0.29511E-05 -0.48900E-05 1329 0.693E-03
105 F= -.24286013E+04 E0= -.24286828E+04 d E =-.202692E-02
curvature: -6.19 expect dE=-0.324E-01 dE for cont linesearch -0.458E-08
trial: gam= 0.83363 g(F)= 0.524E-02 g(S)= 0.000E+00 ort =-0.901E-05 (trialstep = 0.527E+00)
search vector abs. value= 0.813E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860044917E+04 0.85916E-03 -0.16993E+00 1704 0.158E+00 0.293E-01
DAV: 2 -0.242860360935E+04 -0.31602E-02 -0.36870E-02 1941 0.210E-01 0.175E-01
DAV: 3 -0.242860344840E+04 0.16095E-03 -0.26712E-03 2265 0.453E-02 0.147E-01
DAV: 4 -0.242860328893E+04 0.15947E-03 -0.20557E-03 2319 0.343E-02 0.103E-01
DAV: 5 -0.242860323080E+04 0.58128E-04 -0.10788E-03 2076 0.331E-02 0.465E-02
DAV: 6 -0.242860321041E+04 0.20392E-04 -0.29293E-04 2058 0.173E-02 0.222E-02
DAV: 7 -0.242860320609E+04 0.43194E-05 -0.34868E-05 1545 0.794E-03
106 F= -.24286032E+04 E0= -.24286849E+04 d E =-.190071E-02
trial-energy change: -0.001901 1 .order -0.001869 -0.002755 -0.000984
step: 0.8195(harm= 0.8195) dis= 0.00699 next Energy= -2428.603448 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860262926E+04 0.58116E-03 -0.52505E-01 1704 0.876E-01 0.164E-01
DAV: 2 -0.242860362647E+04 -0.99721E-03 -0.11506E-02 1950 0.117E-01 0.983E-02
DAV: 3 -0.242860357633E+04 0.50138E-04 -0.76172E-04 2265 0.257E-02 0.826E-02
DAV: 4 -0.242860352453E+04 0.51796E-04 -0.61525E-04 2283 0.194E-02 0.564E-02
DAV: 5 -0.242860350859E+04 0.15941E-04 -0.33713E-04 2076 0.187E-02 0.286E-02
DAV: 6 -0.242860349950E+04 0.90890E-05 -0.94870E-05 1788 0.100E-02
107 F= -.24286035E+04 E0= -.24286853E+04 d E =-.219412E-02
curvature: -6.37 expect dE=-0.381E-01 dE for cont linesearch -0.274E-07
trial: gam= 1.15749 g(F)= 0.598E-02 g(S)= 0.000E+00 ort =-0.187E-04 (trialstep = 0.414E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860296196E+04 0.54663E-03 -0.14838E+00 1704 0.147E+00 0.267E-01
DAV: 2 -0.242860568963E+04 -0.27277E-02 -0.31585E-02 1941 0.195E-01 0.156E-01
DAV: 3 -0.242860551654E+04 0.17309E-03 -0.11883E-03 2157 0.375E-02 0.115E-01
DAV: 4 -0.242860547852E+04 0.38025E-04 -0.16036E-03 2337 0.327E-02 0.104E-01
DAV: 5 -0.242860539195E+04 0.86565E-04 -0.11606E-03 2247 0.315E-02 0.437E-02
DAV: 6 -0.242860537906E+04 0.12891E-04 -0.30169E-04 2022 0.158E-02 0.213E-02
DAV: 7 -0.242860537626E+04 0.28049E-05 -0.31405E-05 1392 0.694E-03
108 F= -.24286054E+04 E0= -.24286873E+04 d E =-.187675E-02
trial-energy change: -0.001877 1 .order -0.001836 -0.002471 -0.001202
step: 0.7098(harm= 0.8067) dis= 0.00719 next Energy= -2428.605819 (dE=-0.232E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860468735E+04 0.69171E-03 -0.75498E-01 1704 0.105E+00 0.192E-01
DAV: 2 -0.242860609521E+04 -0.14079E-02 -0.16143E-02 1941 0.140E-01 0.111E-01
DAV: 3 -0.242860600747E+04 0.87738E-04 -0.51322E-04 2139 0.264E-02 0.806E-02
DAV: 4 -0.242860598937E+04 0.18097E-04 -0.66601E-04 2310 0.231E-02 0.716E-02
DAV: 5 -0.242860594570E+04 0.43673E-04 -0.53923E-04 2211 0.225E-02 0.310E-02
DAV: 6 -0.242860593958E+04 0.61169E-05 -0.14806E-04 1995 0.111E-02 0.162E-02
DAV: 7 -0.242860593768E+04 0.19067E-05 -0.16263E-05 1149 0.495E-03
109 F= -.24286059E+04 E0= -.24286880E+04 d E =-.243817E-02
curvature: -7.30 expect dE=-0.406E-01 dE for cont linesearch -0.387E-04
trial: gam= 0.81235 g(F)= 0.556E-02 g(S)= 0.000E+00 ort = 0.780E-03 (trialstep = 0.473E+00)
search vector abs. value= 0.827E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860565833E+04 0.28126E-03 -0.14369E+00 1704 0.145E+00 0.275E-01
DAV: 2 -0.242860838400E+04 -0.27257E-02 -0.31518E-02 1968 0.195E-01 0.163E-01
DAV: 3 -0.242860824793E+04 0.13607E-03 -0.19544E-03 2238 0.429E-02 0.135E-01
DAV: 4 -0.242860809434E+04 0.15359E-03 -0.15530E-03 2274 0.306E-02 0.890E-02
DAV: 5 -0.242860806731E+04 0.27026E-04 -0.96951E-04 2112 0.315E-02 0.566E-02
DAV: 6 -0.242860802891E+04 0.38407E-04 -0.35051E-04 2058 0.178E-02 0.206E-02
DAV: 7 -0.242860802746E+04 0.14420E-05 -0.39106E-05 1590 0.765E-03
110 F= -.24286080E+04 E0= -.24286897E+04 d E =-.208979E-02
trial-energy change: -0.002090 1 .order -0.002072 -0.002931 -0.001212
step: 0.8073(harm= 0.8073) dis= 0.00679 next Energy= -2428.608437 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860726328E+04 0.76563E-03 -0.71510E-01 1704 0.103E+00 0.196E-01
DAV: 2 -0.242860863298E+04 -0.13697E-02 -0.15782E-02 1968 0.138E-01 0.115E-01
DAV: 3 -0.242860856861E+04 0.64372E-04 -0.10093E-03 2238 0.305E-02 0.972E-02
DAV: 4 -0.242860848994E+04 0.78675E-04 -0.84344E-04 2265 0.219E-02 0.639E-02
DAV: 5 -0.242860847485E+04 0.15084E-04 -0.49548E-04 2103 0.226E-02 0.406E-02
DAV: 6 -0.242860845413E+04 0.20725E-04 -0.16583E-04 2040 0.128E-02 0.143E-02
DAV: 7 -0.242860845286E+04 0.12637E-05 -0.18114E-05 1230 0.582E-03
111 F= -.24286085E+04 E0= -.24286897E+04 d E =-.251519E-02
curvature: -5.39 expect dE=-0.342E-01 dE for cont linesearch -0.114E-07
trial: gam= 1.35723 g(F)= 0.636E-02 g(S)= 0.000E+00 ort = 0.132E-04 (trialstep = 0.281E+00)
search vector abs. value= 0.159E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860832735E+04 0.12678E-03 -0.97034E-01 1704 0.119E+00 0.217E-01
DAV: 2 -0.242861012750E+04 -0.18002E-02 -0.20486E-02 1914 0.157E-01 0.122E-01
DAV: 3 -0.242861000934E+04 0.11816E-03 -0.57435E-04 2112 0.270E-02 0.866E-02
DAV: 4 -0.242861002218E+04 -0.12846E-04 -0.11415E-03 2400 0.264E-02 0.916E-02
DAV: 5 -0.242860993445E+04 0.87735E-04 -0.74468E-04 2265 0.241E-02 0.251E-02
DAV: 6 -0.242860993815E+04 -0.37009E-05 -0.11384E-04 1986 0.110E-02 0.162E-02
DAV: 7 -0.242860993566E+04 0.24821E-05 -0.14473E-05 1050 0.512E-03
112 F= -.24286099E+04 E0= -.24286914E+04 d E =-.148280E-02
trial-energy change: -0.001483 1 .order -0.001467 -0.001794 -0.001139
step: 0.7706(harm= 0.7706) dis= 0.00886 next Energy= -2428.610909 (dE=-0.246E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242860611320E+04 0.38249E-02 -0.29304E+00 1704 0.207E+00 0.376E-01
DAV: 2 -0.242861152773E+04 -0.54145E-02 -0.61663E-02 1914 0.272E-01 0.212E-01
DAV: 3 -0.242861116848E+04 0.35926E-03 -0.16383E-03 2103 0.466E-02 0.149E-01
DAV: 4 -0.242861120331E+04 -0.34834E-04 -0.31975E-03 2400 0.456E-02 0.156E-01
DAV: 5 -0.242861093356E+04 0.26975E-03 -0.19917E-03 2256 0.417E-02 0.406E-02
DAV: 6 -0.242861094830E+04 -0.14745E-04 -0.31885E-04 2013 0.187E-02 0.291E-02
DAV: 7 -0.242861093979E+04 0.85187E-05 -0.45807E-05 1653 0.872E-03
113 F= -.24286109E+04 E0= -.24286928E+04 d E =-.248692E-02
curvature: -9.59 expect dE=-0.733E-01 dE for cont linesearch -0.438E-07
trial: gam= 0.98891 g(F)= 0.764E-02 g(S)= 0.000E+00 ort =-0.269E-04 (trialstep = 0.370E+00)
search vector abs. value= 0.163E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861018435E+04 0.76395E-03 -0.17290E+00 1704 0.159E+00 0.291E-01
DAV: 2 -0.242861342396E+04 -0.32396E-02 -0.37018E-02 1932 0.211E-01 0.162E-01
DAV: 3 -0.242861318684E+04 0.23712E-03 -0.73152E-04 2085 0.345E-02 0.104E-01
DAV: 4 -0.242861319891E+04 -0.12070E-04 -0.13902E-03 2193 0.404E-02 0.963E-02
DAV: 5 -0.242861309083E+04 0.10808E-03 -0.11394E-03 2256 0.295E-02 0.401E-02
DAV: 6 -0.242861308654E+04 0.42950E-05 -0.20038E-04 1968 0.122E-02 0.227E-02
DAV: 7 -0.242861308194E+04 0.45922E-05 -0.29237E-05 1311 0.706E-03
114 F= -.24286131E+04 E0= -.24286954E+04 d E =-.214216E-02
trial-energy change: -0.002142 1 .order -0.002133 -0.002815 -0.001451
step: 0.7630(harm= 0.7630) dis= 0.00871 next Energy= -2428.613845 (dE=-0.291E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861059400E+04 0.24925E-02 -0.19560E+00 1704 0.169E+00 0.309E-01
DAV: 2 -0.242861425102E+04 -0.36570E-02 -0.41846E-02 1923 0.224E-01 0.174E-01
DAV: 3 -0.242861398941E+04 0.26161E-03 -0.96444E-04 2085 0.385E-02 0.115E-01
DAV: 4 -0.242861399354E+04 -0.41346E-05 -0.12544E-03 2193 0.404E-02 0.105E-01
DAV: 5 -0.242861385525E+04 0.13829E-03 -0.10165E-03 2130 0.344E-02 0.397E-02
DAV: 6 -0.242861385212E+04 0.31316E-05 -0.27593E-04 1959 0.149E-02 0.255E-02
DAV: 7 -0.242861384604E+04 0.60791E-05 -0.32210E-05 1365 0.715E-03
115 F= -.24286138E+04 E0= -.24286968E+04 d E =-.290626E-02
curvature: -8.15 expect dE=-0.741E-01 dE for cont linesearch -0.276E-06
trial: gam= 1.21720 g(F)= 0.909E-02 g(S)= 0.000E+00 ort =-0.742E-04 (trialstep = 0.292E+00)
search vector abs. value= 0.250E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861326701E+04 0.58511E-03 -0.16275E+00 1704 0.154E+00 0.273E-01
DAV: 2 -0.242861628251E+04 -0.30155E-02 -0.34398E-02 1932 0.203E-01 0.156E-01
DAV: 3 -0.242861608095E+04 0.20156E-03 -0.72762E-04 2085 0.326E-02 0.103E-01
DAV: 4 -0.242861615169E+04 -0.70739E-04 -0.19393E-03 2346 0.380E-02 0.129E-01
DAV: 5 -0.242861597715E+04 0.17454E-03 -0.16974E-03 2355 0.296E-02 0.329E-02
DAV: 6 -0.242861599009E+04 -0.12936E-04 -0.13931E-04 1923 0.122E-02 0.208E-02
DAV: 7 -0.242861598645E+04 0.36328E-05 -0.27221E-05 1275 0.709E-03
116 F= -.24286160E+04 E0= -.24286986E+04 d E =-.214041E-02
trial-energy change: -0.002140 1 .order -0.002127 -0.002627 -0.001626
step: 0.7661(harm= 0.7661) dis= 0.01072 next Energy= -2428.617294 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861027929E+04 0.57108E-02 -0.42952E+00 1704 0.250E+00 0.442E-01
DAV: 2 -0.242861816871E+04 -0.78894E-02 -0.90236E-02 1932 0.329E-01 0.252E-01
DAV: 3 -0.242861759632E+04 0.57238E-03 -0.15096E-03 2085 0.510E-02 0.159E-01
DAV: 4 -0.242861742340E+04 0.17292E-03 -0.21007E-03 2094 0.613E-02 0.846E-02
DAV: 5 -0.242861738951E+04 0.33884E-04 -0.14971E-03 2238 0.329E-02 0.570E-02
DAV: 6 -0.242861736098E+04 0.28539E-04 -0.23001E-04 2085 0.147E-02 0.301E-02
DAV: 7 -0.242861735344E+04 0.75334E-05 -0.68494E-05 1923 0.112E-02
117 F= -.24286174E+04 E0= -.24286991E+04 d E =-.350740E-02
curvature: -10.64 expect dE=-0.110E+00 dE for cont linesearch -0.373E-05
trial: gam= 1.06182 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.296E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.293E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861586017E+04 0.15008E-02 -0.25053E+00 1704 0.192E+00 0.341E-01
DAV: 2 -0.242862049957E+04 -0.46394E-02 -0.53053E-02 1923 0.252E-01 0.191E-01
DAV: 3 -0.242862016365E+04 0.33591E-03 -0.95663E-04 2085 0.393E-02 0.121E-01
DAV: 4 -0.242862014992E+04 0.13738E-04 -0.20119E-03 2193 0.464E-02 0.107E-01
DAV: 5 -0.242862002834E+04 0.12158E-03 -0.14109E-03 2337 0.297E-02 0.381E-02
DAV: 6 -0.242862002925E+04 -0.91433E-06 -0.14054E-04 1923 0.123E-02 0.217E-02
DAV: 7 -0.242862002567E+04 0.35794E-05 -0.42011E-05 1653 0.826E-03
118 F= -.24286200E+04 E0= -.24287019E+04 d E =-.267223E-02
trial-energy change: -0.002672 1 .order -0.002720 -0.003532 -0.001908
step: 0.7181(harm= 0.7181) dis= 0.01079 next Energy= -2428.621195 (dE=-0.384E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861544365E+04 0.45856E-02 -0.34623E+00 1704 0.225E+00 0.401E-01
DAV: 2 -0.242862182185E+04 -0.63782E-02 -0.73134E-02 1923 0.296E-01 0.225E-01
DAV: 3 -0.242862134679E+04 0.47506E-03 -0.12927E-03 2085 0.463E-02 0.142E-01
DAV: 4 -0.242862127059E+04 0.76200E-04 -0.20373E-03 2121 0.539E-02 0.102E-01
DAV: 5 -0.242862116199E+04 0.10860E-03 -0.14384E-03 2229 0.339E-02 0.463E-02
DAV: 6 -0.242862115172E+04 0.10273E-04 -0.21477E-04 1959 0.143E-02 0.272E-02
DAV: 7 -0.242862114644E+04 0.52750E-05 -0.56905E-05 1761 0.895E-03
119 F= -.24286211E+04 E0= -.24287033E+04 d E =-.379300E-02
curvature: -9.83 expect dE=-0.905E-01 dE for cont linesearch -0.237E-06
trial: gam= 0.89788 g(F)= 0.920E-02 g(S)= 0.000E+00 ort = 0.841E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.245E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242861834070E+04 0.28110E-02 -0.32688E+00 1704 0.219E+00 0.393E-01
DAV: 2 -0.242862445989E+04 -0.61192E-02 -0.69746E-02 1923 0.289E-01 0.218E-01
DAV: 3 -0.242862401016E+04 0.44973E-03 -0.12765E-03 2085 0.461E-02 0.138E-01
DAV: 4 -0.242862395747E+04 0.52694E-04 -0.23045E-03 2148 0.526E-02 0.111E-01
DAV: 5 -0.242862383909E+04 0.11838E-03 -0.17941E-03 2319 0.348E-02 0.511E-02
DAV: 6 -0.242862382772E+04 0.11370E-04 -0.25229E-04 1959 0.148E-02 0.275E-02
DAV: 7 -0.242862382219E+04 0.55272E-05 -0.50149E-05 1716 0.877E-03
120 F= -.24286238E+04 E0= -.24287065E+04 d E =-.267575E-02
trial-energy change: -0.002676 1 .order -0.002681 -0.003783 -0.001578
step: 0.6996(harm= 0.6996) dis= 0.00950 next Energy= -2428.624392 (dE=-0.325E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862157491E+04 0.22528E-02 -0.16764E+00 1704 0.157E+00 0.283E-01
DAV: 2 -0.242862472737E+04 -0.31525E-02 -0.35877E-02 1923 0.207E-01 0.156E-01
DAV: 3 -0.242862449934E+04 0.22804E-03 -0.66592E-04 2085 0.335E-02 0.996E-02
DAV: 4 -0.242862450246E+04 -0.31222E-05 -0.12738E-03 2211 0.388E-02 0.930E-02
DAV: 5 -0.242862440384E+04 0.98618E-04 -0.99454E-04 2319 0.275E-02 0.339E-02
DAV: 6 -0.242862440334E+04 0.49788E-06 -0.13723E-04 1941 0.114E-02 0.206E-02
DAV: 7 -0.242862439966E+04 0.36834E-05 -0.23867E-05 1203 0.623E-03
121 F= -.24286244E+04 E0= -.24287075E+04 d E =-.325322E-02
curvature: -9.25 expect dE=-0.851E-01 dE for cont linesearch -0.506E-07
trial: gam= 0.99208 g(F)= 0.919E-02 g(S)= 0.000E+00 ort =-0.367E-04 (trialstep = 0.456E+00)
search vector abs. value= 0.251E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862042909E+04 0.39743E-02 -0.40697E+00 1704 0.244E+00 0.433E-01
DAV: 2 -0.242862808644E+04 -0.76574E-02 -0.87255E-02 1923 0.323E-01 0.251E-01
DAV: 3 -0.242862760735E+04 0.47909E-03 -0.27769E-03 2094 0.601E-02 0.180E-01
DAV: 4 -0.242862754852E+04 0.58837E-04 -0.36208E-03 2364 0.561E-02 0.172E-01
DAV: 5 -0.242862732030E+04 0.22821E-03 -0.39168E-03 2256 0.523E-02 0.868E-02
DAV: 6 -0.242862725546E+04 0.64850E-04 -0.86929E-04 2022 0.260E-02 0.363E-02
DAV: 7 -0.242862725019E+04 0.52683E-05 -0.10122E-04 1986 0.122E-02 0.241E-02
DAV: 8 -0.242862724347E+04 0.67134E-05 -0.43265E-05 1680 0.903E-03
122 F= -.24286272E+04 E0= -.24287099E+04 d E =-.284381E-02
trial-energy change: -0.002844 1 .order -0.002886 -0.004179 -0.001593
step: 0.7946(harm= 0.7373) dis= 0.01094 next Energy= -2428.627817 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862389918E+04 0.33510E-02 -0.22362E+00 1704 0.181E+00 0.322E-01
DAV: 2 -0.242862810675E+04 -0.42076E-02 -0.47986E-02 1923 0.239E-01 0.186E-01
DAV: 3 -0.242862783523E+04 0.27152E-03 -0.13589E-03 2103 0.438E-02 0.130E-01
DAV: 4 -0.242862781353E+04 0.21704E-04 -0.17889E-03 2310 0.418E-02 0.124E-01
DAV: 5 -0.242862767627E+04 0.13725E-03 -0.19553E-03 2238 0.385E-02 0.615E-02
DAV: 6 -0.242862764558E+04 0.30693E-04 -0.48070E-04 2013 0.191E-02 0.269E-02
DAV: 7 -0.242862764156E+04 0.40211E-05 -0.54458E-05 1887 0.904E-03
123 F= -.24286276E+04 E0= -.24287098E+04 d E =-.324190E-02
curvature: -9.67 expect dE=-0.114E+00 dE for cont linesearch -0.359E-04
trial: gam= 1.36593 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.965E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.477E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862507109E+04 0.25745E-02 -0.28493E+00 1704 0.204E+00 0.358E-01
DAV: 2 -0.242863046184E+04 -0.53907E-02 -0.60846E-02 1896 0.269E-01 0.209E-01
DAV: 3 -0.242863014859E+04 0.31326E-03 -0.14037E-03 2103 0.476E-02 0.147E-01
DAV: 4 -0.242863008483E+04 0.63756E-04 -0.12767E-03 2139 0.420E-02 0.123E-01
DAV: 5 -0.242862992979E+04 0.15504E-03 -0.11099E-03 2076 0.388E-02 0.387E-02
DAV: 6 -0.242862993081E+04 -0.10235E-05 -0.30214E-04 1995 0.173E-02 0.296E-02
DAV: 7 -0.242862992230E+04 0.85116E-05 -0.49498E-05 1356 0.788E-03
124 F= -.24286299E+04 E0= -.24287121E+04 d E =-.228074E-02
trial-energy change: -0.002281 1 .order -0.002263 -0.002869 -0.001657
step: 0.6518(harm= 0.6518) dis= 0.01271 next Energy= -2428.631036 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862217399E+04 0.77568E-02 -0.53177E+00 1704 0.279E+00 0.488E-01
DAV: 2 -0.242863221369E+04 -0.10040E-01 -0.11335E-01 1896 0.368E-01 0.284E-01
DAV: 3 -0.242863160037E+04 0.61333E-03 -0.22867E-03 2103 0.637E-02 0.195E-01
DAV: 4 -0.242863152910E+04 0.71269E-04 -0.19647E-03 2121 0.591E-02 0.164E-01
DAV: 5 -0.242863120497E+04 0.32413E-03 -0.16629E-03 2058 0.531E-02 0.412E-02
DAV: 6 -0.242863121118E+04 -0.62119E-05 -0.37104E-04 1932 0.219E-02 0.350E-02
DAV: 7 -0.242863119914E+04 0.12035E-04 -0.61218E-05 1932 0.105E-02 0.216E-02
DAV: 8 -0.242863119651E+04 0.26385E-05 -0.41315E-05 1257 0.705E-03
125 F= -.24286312E+04 E0= -.24287138E+04 d E =-.355495E-02
curvature: -14.92 expect dE=-0.158E+00 dE for cont linesearch -0.101E-04
trial: gam= 0.60335 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.567E-03 (trialstep = 0.351E+00)
search vector abs. value= 0.185E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863077969E+04 0.41946E-03 -0.18621E+00 1704 0.165E+00 0.312E-01
DAV: 2 -0.242863436828E+04 -0.35886E-02 -0.41621E-02 1968 0.223E-01 0.182E-01
DAV: 3 -0.242863418921E+04 0.17907E-03 -0.29309E-03 2265 0.498E-02 0.158E-01
DAV: 4 -0.242863399340E+04 0.19581E-03 -0.26717E-03 2319 0.368E-02 0.106E-01
DAV: 5 -0.242863393598E+04 0.57425E-04 -0.12309E-03 2139 0.367E-02 0.578E-02
DAV: 6 -0.242863389690E+04 0.39073E-04 -0.38630E-04 2067 0.216E-02 0.242E-02
DAV: 7 -0.242863389354E+04 0.33619E-05 -0.64120E-05 1896 0.892E-03
126 F= -.24286339E+04 E0= -.24287169E+04 d E =-.269703E-02
trial-energy change: -0.002697 1 .order -0.002694 -0.003839 -0.001550
step: 0.5881(harm= 0.5881) dis= 0.00747 next Energy= -2428.634415 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863296845E+04 0.92845E-03 -0.85330E-01 1704 0.112E+00 0.214E-01
DAV: 2 -0.242863462431E+04 -0.16559E-02 -0.19130E-02 1959 0.152E-01 0.122E-01
DAV: 3 -0.242863453315E+04 0.91162E-04 -0.10740E-03 2211 0.332E-02 0.101E-01
DAV: 4 -0.242863445766E+04 0.75482E-04 -0.10323E-03 2283 0.250E-02 0.725E-02
DAV: 5 -0.242863442678E+04 0.30884E-04 -0.62246E-04 2157 0.254E-02 0.424E-02
DAV: 6 -0.242863440624E+04 0.20538E-04 -0.20954E-04 2067 0.151E-02 0.173E-02
DAV: 7 -0.242863440430E+04 0.19404E-05 -0.32409E-05 1437 0.655E-03
127 F= -.24286344E+04 E0= -.24287177E+04 d E =-.320780E-02
curvature: -4.97 expect dE=-0.388E-01 dE for cont linesearch -0.207E-07
trial: gam= 0.81250 g(F)= 0.781E-02 g(S)= 0.000E+00 ort =-0.278E-04 (trialstep = 0.398E+00)
search vector abs. value= 0.130E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863389668E+04 0.50956E-03 -0.16652E+00 1704 0.157E+00 0.290E-01
DAV: 2 -0.242863707823E+04 -0.31816E-02 -0.36501E-02 1968 0.210E-01 0.169E-01
DAV: 3 -0.242863689915E+04 0.17909E-03 -0.16067E-03 2112 0.433E-02 0.131E-01
DAV: 4 -0.242863676645E+04 0.13270E-03 -0.12466E-03 2220 0.324E-02 0.936E-02
DAV: 5 -0.242863672787E+04 0.38576E-04 -0.11587E-03 2157 0.318E-02 0.617E-02
DAV: 6 -0.242863669285E+04 0.35024E-04 -0.46300E-04 2085 0.179E-02 0.241E-02
DAV: 7 -0.242863669061E+04 0.22406E-05 -0.50858E-05 1644 0.816E-03
128 F= -.24286367E+04 E0= -.24287197E+04 d E =-.228630E-02
trial-energy change: -0.002286 1 .order -0.002267 -0.003101 -0.001433
step: 0.7403(harm= 0.7403) dis= 0.00842 next Energy= -2428.637287 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863523491E+04 0.14579E-02 -0.12295E+00 1704 0.135E+00 0.251E-01
DAV: 2 -0.242863759854E+04 -0.23636E-02 -0.27085E-02 1968 0.181E-01 0.145E-01
DAV: 3 -0.242863746650E+04 0.13203E-03 -0.12245E-03 2121 0.376E-02 0.114E-01
DAV: 4 -0.242863736898E+04 0.97525E-04 -0.10024E-03 2247 0.282E-02 0.820E-02
DAV: 5 -0.242863733768E+04 0.31294E-04 -0.91175E-04 2166 0.283E-02 0.559E-02
DAV: 6 -0.242863730681E+04 0.30873E-04 -0.35872E-04 2076 0.162E-02 0.208E-02
DAV: 7 -0.242863730483E+04 0.19768E-05 -0.39975E-05 1536 0.752E-03
129 F= -.24286373E+04 E0= -.24287198E+04 d E =-.290053E-02
curvature: -6.17 expect dE=-0.516E-01 dE for cont linesearch -0.549E-06
trial: gam= 1.04777 g(F)= 0.836E-02 g(S)= 0.000E+00 ort =-0.107E-03 (trialstep = 0.402E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863648797E+04 0.81884E-03 -0.19442E+00 1704 0.169E+00 0.303E-01
DAV: 2 -0.242864016613E+04 -0.36782E-02 -0.42253E-02 1941 0.225E-01 0.177E-01
DAV: 3 -0.242863993205E+04 0.23408E-03 -0.12240E-03 2103 0.429E-02 0.126E-01
DAV: 4 -0.242863984697E+04 0.85078E-04 -0.81267E-04 2094 0.354E-02 0.965E-02
DAV: 5 -0.242863975683E+04 0.90143E-04 -0.70166E-04 2031 0.317E-02 0.329E-02
DAV: 6 -0.242863975263E+04 0.42047E-05 -0.22779E-04 1968 0.145E-02 0.233E-02
DAV: 7 -0.242863974845E+04 0.41749E-05 -0.45232E-05 1239 0.731E-03
130 F= -.24286397E+04 E0= -.24287224E+04 d E =-.244362E-02
trial-energy change: -0.002444 1 .order -0.002425 -0.003316 -0.001534
step: 0.7484(harm= 0.7484) dis= 0.00953 next Energy= -2428.640391 (dE=-0.309E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863799374E+04 0.17589E-02 -0.14423E+00 1704 0.145E+00 0.262E-01
DAV: 2 -0.242864073670E+04 -0.27430E-02 -0.31455E-02 1941 0.194E-01 0.153E-01
DAV: 3 -0.242864056639E+04 0.17031E-03 -0.92555E-04 2103 0.376E-02 0.108E-01
DAV: 4 -0.242864050268E+04 0.63714E-04 -0.62309E-04 2103 0.315E-02 0.828E-02
DAV: 5 -0.242864043805E+04 0.64624E-04 -0.53157E-04 2040 0.287E-02 0.318E-02
DAV: 6 -0.242864043267E+04 0.53851E-05 -0.19313E-04 1977 0.139E-02 0.227E-02
DAV: 7 -0.242864042828E+04 0.43857E-05 -0.42249E-05 1203 0.636E-03
131 F= -.24286404E+04 E0= -.24287233E+04 d E =-.312345E-02
curvature: -6.84 expect dE=-0.572E-01 dE for cont linesearch -0.300E-07
trial: gam= 0.96465 g(F)= 0.837E-02 g(S)= 0.000E+00 ort = 0.257E-04 (trialstep = 0.471E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242863848034E+04 0.19523E-02 -0.26748E+00 1704 0.198E+00 0.364E-01
DAV: 2 -0.242864355374E+04 -0.50734E-02 -0.57937E-02 1950 0.264E-01 0.199E-01
DAV: 3 -0.242864316954E+04 0.38420E-03 -0.96904E-04 2085 0.433E-02 0.126E-01
DAV: 4 -0.242864315574E+04 0.13805E-04 -0.13784E-03 2076 0.501E-02 0.976E-02
DAV: 5 -0.242864302616E+04 0.12958E-03 -0.93350E-04 2103 0.329E-02 0.396E-02
DAV: 6 -0.242864302164E+04 0.45177E-05 -0.19855E-04 1977 0.132E-02 0.286E-02
DAV: 7 -0.242864301473E+04 0.69061E-05 -0.54078E-05 1500 0.822E-03
132 F= -.24286430E+04 E0= -.24287259E+04 d E =-.258645E-02
trial-energy change: -0.002586 1 .order -0.002581 -0.003956 -0.001206
step: 0.6779(harm= 0.6779) dis= 0.00911 next Energy= -2428.643273 (dE=-0.285E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864238588E+04 0.63576E-03 -0.51403E-01 1704 0.869E-01 0.163E-01
DAV: 2 -0.242864337840E+04 -0.99252E-03 -0.11281E-02 1950 0.116E-01 0.883E-02
DAV: 3 -0.242864331390E+04 0.64503E-04 -0.32074E-04 2094 0.208E-02 0.622E-02
DAV: 4 -0.242864332266E+04 -0.87687E-05 -0.61781E-04 2346 0.199E-02 0.698E-02
DAV: 5 -0.242864327449E+04 0.48172E-04 -0.46433E-04 2256 0.182E-02 0.225E-02
DAV: 6 -0.242864327468E+04 -0.18619E-06 -0.63692E-05 1725 0.854E-03
133 F= -.24286433E+04 E0= -.24287263E+04 d E =-.284640E-02
curvature: -6.00 expect dE=-0.503E-01 dE for cont linesearch -0.290E-06
trial: gam= 1.01449 g(F)= 0.837E-02 g(S)= 0.000E+00 ort =-0.848E-04 (trialstep = 0.473E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864107768E+04 0.21968E-02 -0.29380E+00 1704 0.208E+00 0.377E-01
DAV: 2 -0.242864664342E+04 -0.55657E-02 -0.63189E-02 1941 0.276E-01 0.206E-01
DAV: 3 -0.242864624814E+04 0.39528E-03 -0.10985E-03 2103 0.435E-02 0.131E-01
DAV: 4 -0.242864619801E+04 0.50134E-04 -0.19430E-03 2139 0.490E-02 0.993E-02
DAV: 5 -0.242864609554E+04 0.10247E-03 -0.13152E-03 2274 0.304E-02 0.452E-02
DAV: 6 -0.242864608765E+04 0.78841E-05 -0.19871E-04 1995 0.131E-02 0.272E-02
DAV: 7 -0.242864608141E+04 0.62460E-05 -0.47562E-05 1509 0.882E-03
134 F= -.24286461E+04 E0= -.24287284E+04 d E =-.280673E-02
trial-energy change: -0.002807 1 .order -0.002779 -0.003918 -0.001639
step: 0.8129(harm= 0.8129) dis= 0.01193 next Energy= -2428.646643 (dE=-0.337E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864405522E+04 0.20324E-02 -0.15211E+00 1704 0.150E+00 0.273E-01
DAV: 2 -0.242864696209E+04 -0.29069E-02 -0.32894E-02 1941 0.199E-01 0.148E-01
DAV: 3 -0.242864676031E+04 0.20178E-03 -0.55352E-04 2094 0.319E-02 0.950E-02
DAV: 4 -0.242864676887E+04 -0.85549E-05 -0.69586E-04 2139 0.353E-02 0.808E-02
DAV: 5 -0.242864666926E+04 0.99612E-04 -0.44711E-04 2058 0.257E-02 0.259E-02
DAV: 6 -0.242864666885E+04 0.40878E-06 -0.11435E-04 1986 0.108E-02 0.207E-02
DAV: 7 -0.242864666467E+04 0.41762E-05 -0.27888E-05 1068 0.623E-03
135 F= -.24286467E+04 E0= -.24287284E+04 d E =-.338999E-02
curvature: -7.90 expect dE=-0.798E-01 dE for cont linesearch -0.249E-07
trial: gam= 1.16548 g(F)= 0.101E-01 g(S)= 0.000E+00 ort =-0.225E-04 (trialstep = 0.381E+00)
search vector abs. value= 0.229E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864498954E+04 0.16793E-02 -0.26450E+00 1704 0.197E+00 0.355E-01
DAV: 2 -0.242865006050E+04 -0.50710E-02 -0.57794E-02 1941 0.264E-01 0.210E-01
DAV: 3 -0.242864978771E+04 0.27279E-03 -0.26322E-03 2139 0.529E-02 0.164E-01
DAV: 4 -0.242864960155E+04 0.18616E-03 -0.22766E-03 2238 0.399E-02 0.119E-01
DAV: 5 -0.242864954796E+04 0.53594E-04 -0.17412E-03 2166 0.402E-02 0.766E-02
DAV: 6 -0.242864948808E+04 0.59879E-04 -0.63865E-04 2049 0.232E-02 0.285E-02
DAV: 7 -0.242864948527E+04 0.28126E-05 -0.80863E-05 1815 0.966E-03
136 F= -.24286495E+04 E0= -.24287314E+04 d E =-.282060E-02
trial-energy change: -0.002821 1 .order -0.002786 -0.003833 -0.001738
step: 0.6964(harm= 0.6964) dis= 0.01269 next Energy= -2428.650171 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864713129E+04 0.23568E-02 -0.18211E+00 1704 0.164E+00 0.296E-01
DAV: 2 -0.242865065025E+04 -0.35190E-02 -0.39914E-02 1932 0.219E-01 0.172E-01
DAV: 3 -0.242865045507E+04 0.19518E-03 -0.14474E-03 2103 0.429E-02 0.129E-01
DAV: 4 -0.242865034704E+04 0.10804E-03 -0.11581E-03 2184 0.333E-02 0.956E-02
DAV: 5 -0.242865029132E+04 0.55721E-04 -0.99108E-04 2103 0.323E-02 0.517E-02
DAV: 6 -0.242865027009E+04 0.21230E-04 -0.36664E-04 2085 0.173E-02 0.256E-02
DAV: 7 -0.242865026482E+04 0.52704E-05 -0.49966E-05 1464 0.766E-03
137 F= -.24286503E+04 E0= -.24287325E+04 d E =-.360014E-02
curvature: -7.92 expect dE=-0.792E-01 dE for cont linesearch -0.482E-06
trial: gam= 0.98519 g(F)= 0.100E-01 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.437E+00)
search vector abs. value= 0.232E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864737415E+04 0.28959E-02 -0.35619E+00 1704 0.229E+00 0.413E-01
DAV: 2 -0.242865422706E+04 -0.68529E-02 -0.79392E-02 1941 0.308E-01 0.259E-01
DAV: 3 -0.242865388493E+04 0.34213E-03 -0.60903E-03 2238 0.695E-02 0.222E-01
DAV: 4 -0.242865349377E+04 0.39116E-03 -0.48086E-03 2265 0.482E-02 0.143E-01
DAV: 5 -0.242865347639E+04 0.17387E-04 -0.23726E-03 2166 0.504E-02 0.103E-01
DAV: 6 -0.242865334072E+04 0.13567E-03 -0.89817E-04 2076 0.324E-02 0.342E-02
DAV: 7 -0.242865333724E+04 0.34790E-05 -0.15320E-04 1977 0.131E-02 0.224E-02
DAV: 8 -0.242865333034E+04 0.68994E-05 -0.47347E-05 1779 0.994E-03
138 F= -.24286533E+04 E0= -.24287360E+04 d E =-.306552E-02
trial-energy change: -0.003066 1 .order -0.003123 -0.004422 -0.001825
step: 0.8526(harm= 0.7444) dis= 0.01631 next Energy= -2428.654148 (dE=-0.388E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864827354E+04 0.50637E-02 -0.32147E+00 1704 0.217E+00 0.392E-01
DAV: 2 -0.242865443354E+04 -0.61600E-02 -0.71551E-02 1941 0.292E-01 0.246E-01
DAV: 3 -0.242865412509E+04 0.30845E-03 -0.56881E-03 2274 0.662E-02 0.213E-01
DAV: 4 -0.242865376854E+04 0.35655E-03 -0.44744E-03 2292 0.459E-02 0.137E-01
DAV: 5 -0.242865374205E+04 0.26487E-04 -0.20953E-03 2166 0.482E-02 0.972E-02
DAV: 6 -0.242865362045E+04 0.12161E-03 -0.78384E-04 2076 0.313E-02 0.328E-02
DAV: 7 -0.242865361630E+04 0.41449E-05 -0.14809E-04 1986 0.128E-02 0.214E-02
DAV: 8 -0.242865360897E+04 0.73355E-05 -0.39296E-05 1716 0.933E-03
139 F= -.24286536E+04 E0= -.24287366E+04 d E =-.334415E-02
curvature: -7.49 expect dE=-0.115E+00 dE for cont linesearch -0.138E-03
ZBRENT: interpolating
opt : 0.7150 next Energy= -2428.653751 (dE=-0.349E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865322837E+04 0.38793E-03 -0.35301E-01 1704 0.719E-01 0.128E-01
DAV: 2 -0.242865388556E+04 -0.65719E-03 -0.77504E-03 1941 0.963E-02 0.820E-02
DAV: 3 -0.242865385034E+04 0.35221E-04 -0.66210E-04 2256 0.218E-02 0.700E-02
DAV: 4 -0.242865380785E+04 0.42489E-04 -0.41224E-04 2193 0.150E-02 0.445E-02
DAV: 5 -0.242865380493E+04 0.29218E-05 -0.23630E-04 2094 0.157E-02 0.307E-02
DAV: 6 -0.242865379296E+04 0.11964E-04 -0.80916E-05 1689 0.981E-03 0.106E-02
DAV: 7 -0.242865379254E+04 0.41790E-06 -0.12120E-05 1005 0.392E-03
140 F= -.24286538E+04 E0= -.24287367E+04 d E =-.352773E-02
curvature: -7.73 expect dE=-0.817E-01 dE for cont linesearch -0.226E-05
trial: gam= 1.10068 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.260E-03 (trialstep = 0.393E+00)
search vector abs. value= 0.292E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865047858E+04 0.33144E-02 -0.37406E+00 1704 0.235E+00 0.421E-01
DAV: 2 -0.242865771288E+04 -0.72343E-02 -0.82198E-02 1941 0.313E-01 0.266E-01
DAV: 3 -0.242865736599E+04 0.34689E-03 -0.67993E-03 2283 0.705E-02 0.234E-01
DAV: 4 -0.242865688508E+04 0.48091E-03 -0.50970E-03 2301 0.483E-02 0.142E-01
DAV: 5 -0.242865694854E+04 -0.63463E-04 -0.25448E-03 2184 0.519E-02 0.125E-01
DAV: 6 -0.242865672729E+04 0.22126E-03 -0.10160E-03 2067 0.337E-02 0.291E-02
DAV: 7 -0.242865673625E+04 -0.89679E-05 -0.12718E-04 1968 0.129E-02 0.213E-02
DAV: 8 -0.242865673168E+04 0.45744E-05 -0.44433E-05 1770 0.934E-03
141 F= -.24286567E+04 E0= -.24287393E+04 d E =-.293914E-02
trial-energy change: -0.002939 1 .order -0.003073 -0.004039 -0.002107
step: 0.8213(harm= 0.8213) dis= 0.01826 next Energy= -2428.658015 (dE=-0.422E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242864996570E+04 0.67706E-02 -0.44547E+00 1704 0.256E+00 0.462E-01
DAV: 2 -0.242865866949E+04 -0.87038E-02 -0.98502E-02 1941 0.343E-01 0.290E-01
DAV: 3 -0.242865827552E+04 0.39397E-03 -0.82927E-03 2292 0.772E-02 0.256E-01
DAV: 4 -0.242865770889E+04 0.56663E-03 -0.63375E-03 2319 0.530E-02 0.155E-01
DAV: 5 -0.242865778784E+04 -0.78947E-04 -0.29794E-03 2184 0.565E-02 0.136E-01
DAV: 6 -0.242865752362E+04 0.26423E-03 -0.11940E-03 2067 0.371E-02 0.316E-02
DAV: 7 -0.242865753425E+04 -0.10637E-04 -0.15807E-04 1986 0.143E-02 0.232E-02
DAV: 8 -0.242865752840E+04 0.58579E-05 -0.53958E-05 1878 0.103E-02
142 F= -.24286575E+04 E0= -.24287397E+04 d E =-.373585E-02
curvature: -11.65 expect dE=-0.164E+00 dE for cont linesearch -0.373E-05
trial: gam= 1.28899 g(F)= 0.141E-01 g(S)= 0.000E+00 ort =-0.305E-03 (trialstep = 0.280E+00)
search vector abs. value= 0.498E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865482827E+04 0.27060E-02 -0.32039E+00 1704 0.217E+00 0.381E-01
DAV: 2 -0.242866095174E+04 -0.61235E-02 -0.68814E-02 1932 0.287E-01 0.219E-01
DAV: 3 -0.242866061573E+04 0.33601E-03 -0.20606E-03 2103 0.507E-02 0.161E-01
DAV: 4 -0.242866051740E+04 0.98335E-04 -0.24155E-03 2319 0.423E-02 0.136E-01
DAV: 5 -0.242866037816E+04 0.13924E-03 -0.20167E-03 2184 0.426E-02 0.712E-02
DAV: 6 -0.242866034059E+04 0.37563E-04 -0.54755E-04 2040 0.215E-02 0.291E-02
DAV: 7 -0.242866033587E+04 0.47259E-05 -0.59590E-05 1761 0.970E-03
143 F= -.24286603E+04 E0= -.24287426E+04 d E =-.280747E-02
trial-energy change: -0.002807 1 .order -0.002909 -0.003839 -0.001979
step: 0.5783(harm= 0.5783) dis= 0.01735 next Energy= -2428.661489 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242865526528E+04 0.50753E-02 -0.36269E+00 1704 0.231E+00 0.407E-01
DAV: 2 -0.242866224098E+04 -0.69757E-02 -0.78377E-02 1932 0.307E-01 0.233E-01
DAV: 3 -0.242866186250E+04 0.37848E-03 -0.23338E-03 2085 0.542E-02 0.171E-01
DAV: 4 -0.242866175767E+04 0.10482E-03 -0.28130E-03 2328 0.456E-02 0.146E-01
DAV: 5 -0.242866159525E+04 0.16242E-03 -0.22947E-03 2184 0.459E-02 0.754E-02
DAV: 6 -0.242866155358E+04 0.41670E-04 -0.61035E-04 2040 0.230E-02 0.320E-02
DAV: 7 -0.242866154710E+04 0.64824E-05 -0.68354E-05 1815 0.105E-02
144 F= -.24286615E+04 E0= -.24287441E+04 d E =-.401871E-02
curvature: -10.51 expect dE=-0.116E+00 dE for cont linesearch -0.182E-04
trial: gam= 0.55174 g(F)= 0.110E-01 g(S)= 0.000E+00 ort = 0.930E-03 (trialstep = 0.340E+00)
search vector abs. value= 0.164E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866164212E+04 -0.88533E-04 -0.15370E+00 1704 0.150E+00 0.287E-01
DAV: 2 -0.242866468592E+04 -0.30438E-02 -0.34808E-02 1968 0.205E-01 0.165E-01
DAV: 3 -0.242866454864E+04 0.13727E-03 -0.23607E-03 2238 0.431E-02 0.139E-01
DAV: 4 -0.242866439813E+04 0.15052E-03 -0.18663E-03 2301 0.327E-02 0.973E-02
DAV: 5 -0.242866437486E+04 0.23269E-04 -0.10907E-03 2112 0.333E-02 0.625E-02
DAV: 6 -0.242866432482E+04 0.50042E-04 -0.31655E-04 2058 0.189E-02 0.196E-02
DAV: 7 -0.242866432353E+04 0.12870E-05 -0.39488E-05 1752 0.823E-03
145 F= -.24286643E+04 E0= -.24287470E+04 d E =-.277643E-02
trial-energy change: -0.002776 1 .order -0.002777 -0.003917 -0.001636
step: 0.5835(harm= 0.5835) dis= 0.01039 next Energy= -2428.664910 (dE=-0.336E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866351657E+04 0.80824E-03 -0.78998E-01 1704 0.108E+00 0.206E-01
DAV: 2 -0.242866507770E+04 -0.15611E-02 -0.17856E-02 1968 0.147E-01 0.118E-01
DAV: 3 -0.242866500163E+04 0.76064E-04 -0.11656E-03 2238 0.310E-02 0.996E-02
DAV: 4 -0.242866492390E+04 0.77728E-04 -0.96365E-04 2301 0.237E-02 0.701E-02
DAV: 5 -0.242866490771E+04 0.16193E-04 -0.56203E-04 2085 0.245E-02 0.454E-02
DAV: 6 -0.242866488057E+04 0.27136E-04 -0.16999E-04 2067 0.139E-02 0.144E-02
DAV: 7 -0.242866487910E+04 0.14787E-05 -0.20928E-05 1437 0.635E-03
146 F= -.24286649E+04 E0= -.24287475E+04 d E =-.333199E-02
curvature: -4.14 expect dE=-0.310E-01 dE for cont linesearch -0.454E-06
trial: gam= 0.79733 g(F)= 0.748E-02 g(S)= 0.000E+00 ort =-0.134E-03 (trialstep = 0.389E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866475599E+04 0.12459E-03 -0.13572E+00 1704 0.141E+00 0.260E-01
DAV: 2 -0.242866734680E+04 -0.25908E-02 -0.29987E-02 1941 0.190E-01 0.149E-01
DAV: 3 -0.242866719986E+04 0.14694E-03 -0.13970E-03 2175 0.372E-02 0.114E-01
DAV: 4 -0.242866714182E+04 0.58048E-04 -0.14295E-03 2364 0.294E-02 0.971E-02
DAV: 5 -0.242866708752E+04 0.54296E-04 -0.10719E-03 2193 0.295E-02 0.522E-02
DAV: 6 -0.242866706022E+04 0.27301E-04 -0.24720E-04 2040 0.167E-02 0.198E-02
DAV: 7 -0.242866705798E+04 0.22350E-05 -0.36924E-05 1536 0.733E-03
147 F= -.24286671E+04 E0= -.24287495E+04 d E =-.217889E-02
trial-energy change: -0.002179 1 .order -0.002158 -0.002865 -0.001450
step: 0.7870(harm= 0.7870) dis= 0.01214 next Energy= -2428.667780 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866537533E+04 0.16849E-02 -0.14267E+00 1704 0.145E+00 0.268E-01
DAV: 2 -0.242866811062E+04 -0.27353E-02 -0.31601E-02 1950 0.195E-01 0.152E-01
DAV: 3 -0.242866795723E+04 0.15339E-03 -0.14277E-03 2184 0.384E-02 0.117E-01
DAV: 4 -0.242866789448E+04 0.62746E-04 -0.14570E-03 2337 0.302E-02 0.986E-02
DAV: 5 -0.242866783751E+04 0.56970E-04 -0.11265E-03 2193 0.306E-02 0.541E-02
DAV: 6 -0.242866780722E+04 0.30295E-04 -0.26817E-04 2040 0.172E-02 0.206E-02
DAV: 7 -0.242866780454E+04 0.26798E-05 -0.39381E-05 1545 0.777E-03
148 F= -.24286678E+04 E0= -.24287502E+04 d E =-.292544E-02
curvature: -5.94 expect dE=-0.498E-01 dE for cont linesearch -0.283E-06
trial: gam= 1.02779 g(F)= 0.839E-02 g(S)= 0.000E+00 ort =-0.728E-04 (trialstep = 0.414E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866734056E+04 0.46666E-03 -0.17121E+00 1704 0.159E+00 0.299E-01
DAV: 2 -0.242867063461E+04 -0.32941E-02 -0.37809E-02 1959 0.214E-01 0.164E-01
DAV: 3 -0.242867042006E+04 0.21456E-03 -0.11652E-03 2085 0.406E-02 0.116E-01
DAV: 4 -0.242867039204E+04 0.28013E-04 -0.15959E-03 2292 0.355E-02 0.109E-01
DAV: 5 -0.242867030998E+04 0.82064E-04 -0.14461E-03 2238 0.328E-02 0.601E-02
DAV: 6 -0.242867027800E+04 0.31982E-04 -0.41936E-04 2049 0.172E-02 0.228E-02
DAV: 7 -0.242867027645E+04 0.15464E-05 -0.44644E-05 1626 0.841E-03
149 F= -.24286703E+04 E0= -.24287530E+04 d E =-.247191E-02
trial-energy change: -0.002472 1 .order -0.002446 -0.003443 -0.001449
step: 0.7155(harm= 0.7155) dis= 0.01217 next Energy= -2428.670778 (dE=-0.297E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866925676E+04 0.10212E-02 -0.90550E-01 1704 0.116E+00 0.220E-01
DAV: 2 -0.242867101566E+04 -0.17589E-02 -0.20115E-02 1959 0.156E-01 0.120E-01
DAV: 3 -0.242867090141E+04 0.11426E-03 -0.57818E-04 2085 0.299E-02 0.839E-02
DAV: 4 -0.242867087778E+04 0.23623E-04 -0.65692E-04 2274 0.255E-02 0.727E-02
DAV: 5 -0.242867084213E+04 0.35657E-04 -0.67350E-04 2175 0.237E-02 0.452E-02
DAV: 6 -0.242867082342E+04 0.18704E-04 -0.23315E-04 2085 0.123E-02 0.178E-02
DAV: 7 -0.242867082194E+04 0.14804E-05 -0.22070E-05 1275 0.610E-03
150 F= -.24286708E+04 E0= -.24287538E+04 d E =-.301741E-02
curvature: -5.41 expect dE=-0.455E-01 dE for cont linesearch -0.108E-09
trial: gam= 1.00959 g(F)= 0.841E-02 g(S)= 0.000E+00 ort = 0.159E-05 (trialstep = 0.437E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242866987672E+04 0.94671E-03 -0.20796E+00 1704 0.175E+00 0.321E-01
DAV: 2 -0.242867392335E+04 -0.40466E-02 -0.46644E-02 1959 0.237E-01 0.195E-01
DAV: 3 -0.242867371882E+04 0.20453E-03 -0.31201E-03 2247 0.530E-02 0.166E-01
DAV: 4 -0.242867350652E+04 0.21230E-03 -0.27255E-03 2292 0.377E-02 0.112E-01
DAV: 5 -0.242867348815E+04 0.18371E-04 -0.14469E-03 2184 0.388E-02 0.794E-02
DAV: 6 -0.242867340723E+04 0.80913E-04 -0.52142E-04 2076 0.243E-02 0.248E-02
DAV: 7 -0.242867340670E+04 0.53519E-06 -0.84094E-05 1914 0.997E-03
151 F= -.24286734E+04 E0= -.24287566E+04 d E =-.258475E-02
trial-energy change: -0.002585 1 .order -0.002559 -0.003675 -0.001444
step: 0.7196(harm= 0.7196) dis= 0.01318 next Energy= -2428.673848 (dE=-0.303E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867236464E+04 0.10426E-02 -0.87221E-01 1704 0.113E+00 0.210E-01
DAV: 2 -0.242867408555E+04 -0.17209E-02 -0.19796E-02 1959 0.154E-01 0.127E-01
DAV: 3 -0.242867400329E+04 0.82266E-04 -0.13940E-03 2247 0.349E-02 0.110E-01
DAV: 4 -0.242867391046E+04 0.92830E-04 -0.11795E-03 2301 0.248E-02 0.727E-02
DAV: 5 -0.242867389974E+04 0.10721E-04 -0.58987E-04 2157 0.257E-02 0.504E-02
DAV: 6 -0.242867386567E+04 0.34066E-04 -0.20931E-04 2076 0.161E-02 0.165E-02
DAV: 7 -0.242867386443E+04 0.12407E-05 -0.36374E-05 1518 0.692E-03
152 F= -.24286739E+04 E0= -.24287570E+04 d E =-.304249E-02
curvature: -5.84 expect dE=-0.554E-01 dE for cont linesearch -0.503E-07
trial: gam= 1.12199 g(F)= 0.948E-02 g(S)= 0.000E+00 ort =-0.343E-04 (trialstep = 0.372E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867325330E+04 0.61237E-03 -0.19535E+00 1704 0.170E+00 0.316E-01
DAV: 2 -0.242867712351E+04 -0.38702E-02 -0.44880E-02 1950 0.231E-01 0.209E-01
DAV: 3 -0.242867690990E+04 0.21361E-03 -0.51876E-03 2292 0.569E-02 0.181E-01
DAV: 4 -0.242867663549E+04 0.27441E-03 -0.30767E-03 2319 0.372E-02 0.106E-01
DAV: 5 -0.242867666815E+04 -0.32664E-04 -0.12433E-03 2175 0.369E-02 0.870E-02
DAV: 6 -0.242867656154E+04 0.10661E-03 -0.49638E-04 2058 0.254E-02 0.223E-02
DAV: 7 -0.242867656503E+04 -0.34855E-05 -0.88474E-05 1959 0.987E-03
153 F= -.24286766E+04 E0= -.24287597E+04 d E =-.270060E-02
trial-energy change: -0.002701 1 .order -0.002667 -0.003507 -0.001826
step: 0.7752(harm= 0.7752) dis= 0.01665 next Energy= -2428.677523 (dE=-0.366E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867365035E+04 0.29112E-02 -0.23045E+00 1704 0.185E+00 0.345E-01
DAV: 2 -0.242867823980E+04 -0.45895E-02 -0.53107E-02 1950 0.251E-01 0.226E-01
DAV: 3 -0.242867800642E+04 0.23338E-03 -0.62287E-03 2292 0.617E-02 0.199E-01
DAV: 4 -0.242867767614E+04 0.33028E-03 -0.38034E-03 2319 0.408E-02 0.116E-01
DAV: 5 -0.242867771317E+04 -0.37031E-04 -0.14380E-03 2184 0.403E-02 0.949E-02
DAV: 6 -0.242867758585E+04 0.12732E-03 -0.57430E-04 2076 0.279E-02 0.243E-02
DAV: 7 -0.242867758948E+04 -0.36304E-05 -0.10627E-04 1959 0.109E-02 0.180E-02
DAV: 8 -0.242867758501E+04 0.44778E-05 -0.24017E-05 1167 0.704E-03
154 F= -.24286776E+04 E0= -.24287608E+04 d E =-.372058E-02
curvature: -7.45 expect dE=-0.701E-01 dE for cont linesearch -0.844E-06
trial: gam= 0.96856 g(F)= 0.941E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.452E+00)
search vector abs. value= 0.180E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867561042E+04 0.19791E-02 -0.28928E+00 1704 0.207E+00 0.388E-01
DAV: 2 -0.242868121327E+04 -0.56029E-02 -0.64860E-02 1941 0.279E-01 0.224E-01
DAV: 3 -0.242868094301E+04 0.27026E-03 -0.48601E-03 2265 0.584E-02 0.195E-01
DAV: 4 -0.242868072879E+04 0.21423E-03 -0.47925E-03 2355 0.442E-02 0.144E-01
DAV: 5 -0.242868061462E+04 0.11417E-03 -0.17229E-03 2103 0.439E-02 0.671E-02
DAV: 6 -0.242868055944E+04 0.55177E-04 -0.64669E-04 2049 0.254E-02 0.248E-02
DAV: 7 -0.242868055718E+04 0.22670E-05 -0.68632E-05 1950 0.101E-02
155 F= -.24286806E+04 E0= -.24287639E+04 d E =-.297217E-02
trial-energy change: -0.002972 1 .order -0.002957 -0.004319 -0.001594
step: 0.7171(harm= 0.7171) dis= 0.01564 next Energy= -2428.681008 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867928507E+04 0.12744E-02 -0.99197E-01 1704 0.121E+00 0.231E-01
DAV: 2 -0.242868124249E+04 -0.19574E-02 -0.22505E-02 1950 0.165E-01 0.132E-01
DAV: 3 -0.242868115742E+04 0.85065E-04 -0.17569E-03 2274 0.348E-02 0.116E-01
DAV: 4 -0.242868107806E+04 0.79362E-04 -0.16107E-03 2310 0.261E-02 0.838E-02
DAV: 5 -0.242868104726E+04 0.30801E-04 -0.61007E-04 2103 0.261E-02 0.434E-02
DAV: 6 -0.242868102317E+04 0.24088E-04 -0.20882E-04 2049 0.157E-02 0.161E-02
DAV: 7 -0.242868102161E+04 0.15639E-05 -0.28112E-05 1410 0.642E-03
156 F= -.24286810E+04 E0= -.24287644E+04 d E =-.343660E-02
curvature: -6.75 expect dE=-0.658E-01 dE for cont linesearch -0.259E-06
trial: gam= 1.05871 g(F)= 0.974E-02 g(S)= 0.000E+00 ort =-0.831E-04 (trialstep = 0.430E+00)
search vector abs. value= 0.211E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867883352E+04 0.21897E-02 -0.29832E+00 1704 0.210E+00 0.382E-01
DAV: 2 -0.242868455630E+04 -0.57228E-02 -0.65565E-02 1950 0.282E-01 0.218E-01
DAV: 3 -0.242868418389E+04 0.37242E-03 -0.20375E-03 2076 0.515E-02 0.151E-01
DAV: 4 -0.242868412575E+04 0.58138E-04 -0.21902E-03 2265 0.450E-02 0.133E-01
DAV: 5 -0.242868402139E+04 0.10435E-03 -0.25069E-03 2229 0.405E-02 0.847E-02
DAV: 6 -0.242868395635E+04 0.65048E-04 -0.76216E-04 2166 0.222E-02 0.322E-02
DAV: 7 -0.242868395322E+04 0.31303E-05 -0.83932E-05 1932 0.109E-02
157 F= -.24286840E+04 E0= -.24287673E+04 d E =-.293161E-02
trial-energy change: -0.002932 1 .order -0.002888 -0.004153 -0.001623
step: 0.6683(harm= 0.7066) dis= 0.01616 next Energy= -2428.684409 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868287875E+04 0.10776E-02 -0.91256E-01 1704 0.116E+00 0.214E-01
DAV: 2 -0.242868466508E+04 -0.17863E-02 -0.20291E-02 1950 0.157E-01 0.121E-01
DAV: 3 -0.242868455302E+04 0.11206E-03 -0.56987E-04 2085 0.288E-02 0.828E-02
DAV: 4 -0.242868453058E+04 0.22438E-04 -0.50376E-04 2139 0.252E-02 0.665E-02
DAV: 5 -0.242868448917E+04 0.41408E-04 -0.42450E-04 2103 0.219E-02 0.304E-02
DAV: 6 -0.242868448275E+04 0.64182E-05 -0.15437E-04 1995 0.109E-02 0.190E-02
DAV: 7 -0.242868447957E+04 0.31889E-05 -0.25083E-05 1149 0.567E-03
158 F= -.24286845E+04 E0= -.24287677E+04 d E =-.345796E-02
curvature: -7.58 expect dE=-0.661E-01 dE for cont linesearch -0.939E-05
trial: gam= 0.80273 g(F)= 0.871E-02 g(S)= 0.000E+00 ort = 0.511E-03 (trialstep = 0.478E+00)
search vector abs. value= 0.146E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868315879E+04 0.13240E-02 -0.24585E+00 1704 0.191E+00 0.353E-01
DAV: 2 -0.242868787154E+04 -0.47127E-02 -0.54104E-02 1968 0.256E-01 0.206E-01
DAV: 3 -0.242868768989E+04 0.18165E-03 -0.36026E-03 2274 0.547E-02 0.181E-01
DAV: 4 -0.242868747254E+04 0.21735E-03 -0.30880E-03 2355 0.435E-02 0.131E-01
DAV: 5 -0.242868734524E+04 0.12731E-03 -0.14995E-03 2022 0.406E-02 0.363E-02
DAV: 6 -0.242868735070E+04 -0.54639E-05 -0.28779E-04 2013 0.184E-02 0.264E-02
DAV: 7 -0.242868734305E+04 0.76453E-05 -0.40140E-05 1653 0.880E-03
159 F= -.24286873E+04 E0= -.24287708E+04 d E =-.286349E-02
trial-energy change: -0.002863 1 .order -0.002861 -0.004362 -0.001360
step: 0.6945(harm= 0.6945) dis= 0.01410 next Energy= -2428.687648 (dE=-0.317E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868676108E+04 0.58962E-03 -0.50496E-01 1704 0.864E-01 0.163E-01
DAV: 2 -0.242868775040E+04 -0.98932E-03 -0.11262E-02 1968 0.117E-01 0.935E-02
DAV: 3 -0.242868771520E+04 0.35191E-04 -0.69326E-04 2265 0.257E-02 0.827E-02
DAV: 4 -0.242868766841E+04 0.46795E-04 -0.64056E-04 2292 0.204E-02 0.586E-02
DAV: 5 -0.242868764611E+04 0.22302E-04 -0.32214E-04 2040 0.192E-02 0.231E-02
DAV: 6 -0.242868764305E+04 0.30607E-05 -0.72690E-05 1860 0.922E-03
160 F= -.24286876E+04 E0= -.24287712E+04 d E =-.316348E-02
curvature: -5.54 expect dE=-0.446E-01 dE for cont linesearch -0.432E-06
trial: gam= 1.02377 g(F)= 0.805E-02 g(S)= 0.000E+00 ort =-0.107E-03 (trialstep = 0.473E+00)
search vector abs. value= 0.160E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868546748E+04 0.21786E-02 -0.27778E+00 1704 0.203E+00 0.377E-01
DAV: 2 -0.242869076597E+04 -0.52985E-02 -0.60774E-02 1959 0.272E-01 0.210E-01
DAV: 3 -0.242869045320E+04 0.31278E-03 -0.25518E-03 2157 0.531E-02 0.158E-01
DAV: 4 -0.242869038419E+04 0.69010E-04 -0.28334E-03 2391 0.454E-02 0.149E-01
DAV: 5 -0.242869024259E+04 0.14159E-03 -0.24298E-03 2202 0.435E-02 0.753E-02
DAV: 6 -0.242869018956E+04 0.53032E-04 -0.58175E-04 2022 0.236E-02 0.276E-02
DAV: 7 -0.242869018697E+04 0.25937E-05 -0.70292E-05 1923 0.102E-02
161 F= -.24286902E+04 E0= -.24287736E+04 d E =-.254392E-02
trial-energy change: -0.002544 1 .order -0.002512 -0.003759 -0.001266
step: 0.7133(harm= 0.7133) dis= 0.01573 next Energy= -2428.690477 (dE=-0.283E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868925878E+04 0.93078E-03 -0.71734E-01 1704 0.103E+00 0.194E-01
DAV: 2 -0.242869065619E+04 -0.13974E-02 -0.15842E-02 1959 0.139E-01 0.106E-01
DAV: 3 -0.242869057661E+04 0.79579E-04 -0.53123E-04 2139 0.271E-02 0.783E-02
DAV: 4 -0.242869055979E+04 0.16824E-04 -0.61606E-04 2319 0.236E-02 0.716E-02
DAV: 5 -0.242869052736E+04 0.32435E-04 -0.59223E-04 2202 0.223E-02 0.412E-02
DAV: 6 -0.242869051068E+04 0.16673E-04 -0.16519E-04 2004 0.120E-02 0.146E-02
DAV: 7 -0.242869050981E+04 0.87559E-06 -0.20124E-05 1248 0.546E-03
162 F= -.24286905E+04 E0= -.24287736E+04 d E =-.286676E-02
curvature: -7.20 expect dE=-0.639E-01 dE for cont linesearch -0.129E-07
trial: gam= 1.03521 g(F)= 0.888E-02 g(S)= 0.000E+00 ort =-0.170E-04 (trialstep = 0.462E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868843565E+04 0.20750E-02 -0.29129E+00 1704 0.208E+00 0.382E-01
DAV: 2 -0.242869400363E+04 -0.55680E-02 -0.64013E-02 1950 0.279E-01 0.216E-01
DAV: 3 -0.242869364636E+04 0.35727E-03 -0.24646E-03 2094 0.535E-02 0.156E-01
DAV: 4 -0.242869358202E+04 0.64341E-04 -0.29347E-03 2364 0.461E-02 0.144E-01
DAV: 5 -0.242869344327E+04 0.13875E-03 -0.25495E-03 2328 0.439E-02 0.862E-02
DAV: 6 -0.242869337226E+04 0.71012E-04 -0.84503E-04 2085 0.242E-02 0.272E-02
DAV: 7 -0.242869337163E+04 0.62649E-06 -0.90823E-05 1941 0.114E-02
163 F= -.24286934E+04 E0= -.24287761E+04 d E =-.286183E-02
trial-energy change: -0.002862 1 .order -0.002867 -0.004098 -0.001637
step: 0.7702(harm= 0.7702) dis= 0.01827 next Energy= -2428.693922 (dE=-0.341E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869167392E+04 0.16983E-02 -0.12908E+00 1704 0.138E+00 0.257E-01
DAV: 2 -0.242869417220E+04 -0.24983E-02 -0.28595E-02 1950 0.186E-01 0.144E-01
DAV: 3 -0.242869401226E+04 0.15994E-03 -0.10466E-03 2085 0.359E-02 0.102E-01
DAV: 4 -0.242869397795E+04 0.34309E-04 -0.11589E-03 2283 0.306E-02 0.921E-02
DAV: 5 -0.242869392703E+04 0.50923E-04 -0.11742E-03 2301 0.300E-02 0.640E-02
DAV: 6 -0.242869388475E+04 0.42284E-04 -0.41912E-04 2103 0.169E-02 0.195E-02
DAV: 7 -0.242869388405E+04 0.69807E-06 -0.43098E-05 1707 0.805E-03
164 F= -.24286939E+04 E0= -.24287761E+04 d E =-.337424E-02
curvature: -7.86 expect dE=-0.790E-01 dE for cont linesearch -0.465E-06
trial: gam= 1.13114 g(F)= 0.101E-01 g(S)= 0.000E+00 ort =-0.103E-03 (trialstep = 0.393E+00)
search vector abs. value= 0.241E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869202301E+04 0.18617E-02 -0.26942E+00 1704 0.199E+00 0.360E-01
DAV: 2 -0.242869718328E+04 -0.51603E-02 -0.58707E-02 1941 0.266E-01 0.208E-01
DAV: 3 -0.242869690768E+04 0.27560E-03 -0.23205E-03 2166 0.492E-02 0.158E-01
DAV: 4 -0.242869688794E+04 0.19743E-04 -0.37695E-03 2454 0.434E-02 0.152E-01
DAV: 5 -0.242869669734E+04 0.19060E-03 -0.19895E-03 2274 0.407E-02 0.560E-02
DAV: 6 -0.242869668187E+04 0.15469E-04 -0.42071E-04 2031 0.211E-02 0.269E-02
DAV: 7 -0.242869667592E+04 0.59475E-05 -0.55769E-05 1842 0.953E-03
165 F= -.24286967E+04 E0= -.24287792E+04 d E =-.279188E-02
trial-energy change: -0.002792 1 .order -0.002784 -0.003903 -0.001664
step: 0.6848(harm= 0.6848) dis= 0.01906 next Energy= -2428.697286 (dE=-0.340E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869470954E+04 0.19723E-02 -0.14883E+00 1704 0.148E+00 0.270E-01
DAV: 2 -0.242869758226E+04 -0.28727E-02 -0.32613E-02 1941 0.199E-01 0.154E-01
DAV: 3 -0.242869743637E+04 0.14589E-03 -0.13237E-03 2166 0.373E-02 0.119E-01
DAV: 4 -0.242869741834E+04 0.18022E-04 -0.20892E-03 2454 0.328E-02 0.114E-01
DAV: 5 -0.242869730882E+04 0.10952E-03 -0.11006E-03 2229 0.312E-02 0.418E-02
DAV: 6 -0.242869729873E+04 0.10088E-04 -0.23860E-04 2022 0.163E-02 0.208E-02
DAV: 7 -0.242869729369E+04 0.50431E-05 -0.32312E-05 1572 0.771E-03
166 F= -.24286973E+04 E0= -.24287802E+04 d E =-.340964E-02
curvature: -8.31 expect dE=-0.880E-01 dE for cont linesearch -0.253E-08
trial: gam= 0.99227 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.858E-05 (trialstep = 0.439E+00)
search vector abs. value= 0.248E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869438499E+04 0.29137E-02 -0.35234E+00 1704 0.228E+00 0.425E-01
DAV: 2 -0.242870111994E+04 -0.67349E-02 -0.76452E-02 1932 0.305E-01 0.231E-01
DAV: 3 -0.242870063572E+04 0.48421E-03 -0.13981E-03 2085 0.496E-02 0.145E-01
DAV: 4 -0.242870055740E+04 0.78319E-04 -0.23525E-03 2058 0.546E-02 0.856E-02
DAV: 5 -0.242870045834E+04 0.99067E-04 -0.13436E-03 2049 0.330E-02 0.367E-02
DAV: 6 -0.242870045548E+04 0.28507E-05 -0.15224E-04 1986 0.133E-02 0.295E-02
DAV: 7 -0.242870044894E+04 0.65481E-05 -0.68117E-05 1617 0.935E-03
167 F= -.24287004E+04 E0= -.24287831E+04 d E =-.315525E-02
trial-energy change: -0.003155 1 .order -0.003123 -0.004644 -0.001601
step: 0.6697(harm= 0.6697) dis= 0.01912 next Energy= -2428.700838 (dE=-0.354E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869915192E+04 0.13036E-02 -0.97633E-01 1704 0.120E+00 0.227E-01
DAV: 2 -0.242870103872E+04 -0.18868E-02 -0.21298E-02 1932 0.161E-01 0.121E-01
DAV: 3 -0.242870091111E+04 0.12761E-03 -0.38855E-04 2085 0.264E-02 0.770E-02
DAV: 4 -0.242870092829E+04 -0.17177E-04 -0.76921E-04 2229 0.298E-02 0.772E-02
DAV: 5 -0.242870086739E+04 0.60896E-04 -0.70101E-04 2292 0.212E-02 0.336E-02
DAV: 6 -0.242870086219E+04 0.52001E-05 -0.11438E-04 1824 0.945E-03 0.167E-02
DAV: 7 -0.242870085995E+04 0.22434E-05 -0.18072E-05 1194 0.593E-03
168 F= -.24287009E+04 E0= -.24287833E+04 d E =-.356626E-02
curvature: -7.84 expect dE=-0.681E-01 dE for cont linesearch -0.369E-06
trial: gam= 0.84491 g(F)= 0.868E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.485E+00)
search vector abs. value= 0.186E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242869830588E+04 0.25563E-02 -0.31865E+00 1704 0.217E+00 0.399E-01
DAV: 2 -0.242870426167E+04 -0.59558E-02 -0.68562E-02 1950 0.289E-01 0.221E-01
DAV: 3 -0.242870381695E+04 0.44472E-03 -0.15962E-03 2067 0.491E-02 0.140E-01
DAV: 4 -0.242870371848E+04 0.98468E-04 -0.18800E-03 2067 0.484E-02 0.900E-02
DAV: 5 -0.242870365875E+04 0.59732E-04 -0.13584E-03 2202 0.344E-02 0.605E-02
DAV: 6 -0.242870362908E+04 0.29675E-04 -0.35554E-04 2166 0.165E-02 0.299E-02
DAV: 7 -0.242870362149E+04 0.75846E-05 -0.61129E-05 1680 0.947E-03
169 F= -.24287036E+04 E0= -.24287862E+04 d E =-.276154E-02
trial-energy change: -0.002762 1 .order -0.002765 -0.004168 -0.001363
step: 0.7206(harm= 0.7206) dis= 0.01781 next Energy= -2428.703956 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870265270E+04 0.97637E-03 -0.75303E-01 1704 0.105E+00 0.197E-01
DAV: 2 -0.242870408416E+04 -0.14315E-02 -0.16373E-02 1959 0.141E-01 0.108E-01
DAV: 3 -0.242870397939E+04 0.10477E-03 -0.37392E-04 2067 0.245E-02 0.686E-02
DAV: 4 -0.242870396423E+04 0.15157E-04 -0.55345E-04 2211 0.257E-02 0.570E-02
DAV: 5 -0.242870393634E+04 0.27893E-04 -0.52404E-04 2265 0.187E-02 0.340E-02
DAV: 6 -0.242870392654E+04 0.98048E-05 -0.11022E-04 1752 0.916E-03 0.152E-02
DAV: 7 -0.242870392377E+04 0.27712E-05 -0.15707E-05 1257 0.558E-03
170 F= -.24287039E+04 E0= -.24287864E+04 d E =-.306382E-02
curvature: -7.78 expect dE=-0.801E-01 dE for cont linesearch -0.321E-06
trial: gam= 1.14202 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.874E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.252E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870215829E+04 0.17682E-02 -0.27569E+00 1704 0.202E+00 0.371E-01
DAV: 2 -0.242870733818E+04 -0.51799E-02 -0.59558E-02 1950 0.269E-01 0.208E-01
DAV: 3 -0.242870697810E+04 0.36008E-03 -0.15338E-03 2085 0.479E-02 0.136E-01
DAV: 4 -0.242870693973E+04 0.38370E-04 -0.13632E-03 2112 0.446E-02 0.104E-01
DAV: 5 -0.242870681866E+04 0.12107E-03 -0.78596E-04 2076 0.360E-02 0.414E-02
DAV: 6 -0.242870680601E+04 0.12656E-04 -0.26345E-04 1995 0.161E-02 0.275E-02
DAV: 7 -0.242870679988E+04 0.61272E-05 -0.55116E-05 1590 0.818E-03
171 F= -.24287068E+04 E0= -.24287900E+04 d E =-.287611E-02
trial-energy change: -0.002876 1 .order -0.002858 -0.003993 -0.001723
step: 0.6889(harm= 0.6889) dis= 0.02030 next Energy= -2428.707436 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870472269E+04 0.20833E-02 -0.15887E+00 1704 0.153E+00 0.285E-01
DAV: 2 -0.242870774063E+04 -0.30179E-02 -0.34635E-02 1950 0.205E-01 0.160E-01
DAV: 3 -0.242870754492E+04 0.19571E-03 -0.11068E-03 2085 0.380E-02 0.109E-01
DAV: 4 -0.242870753060E+04 0.14327E-04 -0.14407E-03 2337 0.342E-02 0.102E-01
DAV: 5 -0.242870744277E+04 0.87827E-04 -0.11235E-03 2256 0.301E-02 0.521E-02
DAV: 6 -0.242870742114E+04 0.21631E-04 -0.29614E-04 2058 0.163E-02 0.240E-02
DAV: 7 -0.242870741598E+04 0.51594E-05 -0.43171E-05 1653 0.803E-03
172 F= -.24287074E+04 E0= -.24287915E+04 d E =-.349221E-02
curvature: -8.51 expect dE=-0.842E-01 dE for cont linesearch -0.156E-05
trial: gam= 0.95979 g(F)= 0.989E-02 g(S)= 0.000E+00 ort =-0.215E-03 (trialstep = 0.451E+00)
search vector abs. value= 0.242E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870435572E+04 0.30654E-02 -0.34844E+00 1704 0.227E+00 0.423E-01
DAV: 2 -0.242871095707E+04 -0.66013E-02 -0.75200E-02 1941 0.302E-01 0.237E-01
DAV: 3 -0.242871061384E+04 0.34323E-03 -0.31081E-03 2166 0.578E-02 0.185E-01
DAV: 4 -0.242871056282E+04 0.51016E-04 -0.41934E-03 2463 0.521E-02 0.183E-01
DAV: 5 -0.242871028678E+04 0.27604E-03 -0.30273E-03 2184 0.484E-02 0.515E-02
DAV: 6 -0.242871029352E+04 -0.67415E-05 -0.55095E-04 1995 0.217E-02 0.314E-02
DAV: 7 -0.242871028357E+04 0.99477E-05 -0.58809E-05 1833 0.105E-02
173 F= -.24287103E+04 E0= -.24287939E+04 d E =-.286759E-02
trial-energy change: -0.002868 1 .order -0.002877 -0.004370 -0.001383
step: 0.6599(harm= 0.6599) dis= 0.01895 next Energy= -2428.710613 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870925709E+04 0.10364E-02 -0.74709E-01 1704 0.105E+00 0.198E-01
DAV: 2 -0.242871069776E+04 -0.14407E-02 -0.16292E-02 1941 0.141E-01 0.109E-01
DAV: 3 -0.242871062257E+04 0.75190E-04 -0.56125E-04 2148 0.262E-02 0.821E-02
DAV: 4 -0.242871062840E+04 -0.58358E-05 -0.94598E-04 2373 0.244E-02 0.876E-02
DAV: 5 -0.242871056085E+04 0.67555E-04 -0.66125E-04 2184 0.224E-02 0.243E-02
DAV: 6 -0.242871056245E+04 -0.16051E-05 -0.11684E-04 1968 0.102E-02 0.145E-02
DAV: 7 -0.242871056012E+04 0.23346E-05 -0.12405E-05 1059 0.511E-03
174 F= -.24287106E+04 E0= -.24287937E+04 d E =-.314414E-02
curvature: -8.23 expect dE=-0.738E-01 dE for cont linesearch -0.311E-05
trial: gam= 0.91571 g(F)= 0.897E-02 g(S)= 0.000E+00 ort =-0.302E-03 (trialstep = 0.493E+00)
search vector abs. value= 0.211E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242870718602E+04 0.33764E-02 -0.36706E+00 1704 0.232E+00 0.424E-01
DAV: 2 -0.242871404741E+04 -0.68614E-02 -0.79121E-02 1959 0.310E-01 0.243E-01
DAV: 3 -0.242871364153E+04 0.40588E-03 -0.35804E-03 2157 0.577E-02 0.184E-01
DAV: 4 -0.242871359281E+04 0.48719E-04 -0.47638E-03 2445 0.516E-02 0.188E-01
DAV: 5 -0.242871333742E+04 0.25539E-03 -0.34213E-03 2220 0.503E-02 0.778E-02
DAV: 6 -0.242871329341E+04 0.44016E-04 -0.68113E-04 2040 0.259E-02 0.341E-02
DAV: 7 -0.242871328265E+04 0.10761E-04 -0.82625E-05 1995 0.119E-02 0.219E-02
DAV: 8 -0.242871327515E+04 0.74929E-05 -0.45071E-05 1824 0.957E-03
175 F= -.24287133E+04 E0= -.24287955E+04 d E =-.271504E-02
trial-energy change: -0.002715 1 .order -0.002793 -0.004283 -0.001302
step: 0.7788(harm= 0.7081) dis= 0.02087 next Energy= -2428.713638 (dE=-0.308E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871138624E+04 0.18964E-02 -0.12352E+00 1704 0.135E+00 0.247E-01
DAV: 2 -0.242871369616E+04 -0.23099E-02 -0.26628E-02 1959 0.180E-01 0.140E-01
DAV: 3 -0.242871355071E+04 0.14545E-03 -0.10869E-03 2130 0.333E-02 0.103E-01
DAV: 4 -0.242871354739E+04 0.33122E-05 -0.16866E-03 2445 0.308E-02 0.111E-01
DAV: 5 -0.242871344151E+04 0.10588E-03 -0.11669E-03 2247 0.298E-02 0.434E-02
DAV: 6 -0.242871342781E+04 0.13702E-04 -0.23608E-04 2040 0.155E-02 0.195E-02
DAV: 7 -0.242871342273E+04 0.50815E-05 -0.29414E-05 1563 0.759E-03
176 F= -.24287134E+04 E0= -.24287948E+04 d E =-.286261E-02
curvature: -7.67 expect dE=-0.954E-01 dE for cont linesearch -0.530E-04
trial: gam= 1.43427 g(F)= 0.124E-01 g(S)= 0.000E+00 ort =-0.121E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.443E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871198918E+04 0.14386E-02 -0.21597E+00 1704 0.178E+00 0.321E-01
DAV: 2 -0.242871603539E+04 -0.40462E-02 -0.45893E-02 1932 0.236E-01 0.179E-01
DAV: 3 -0.242871576256E+04 0.27283E-03 -0.76449E-04 2076 0.367E-02 0.112E-01
DAV: 4 -0.242871569788E+04 0.64679E-04 -0.97439E-04 2031 0.415E-02 0.534E-02
DAV: 5 -0.242871567582E+04 0.22061E-04 -0.48787E-04 2040 0.229E-02 0.328E-02
DAV: 6 -0.242871566703E+04 0.87847E-05 -0.75960E-05 1770 0.966E-03
177 F= -.24287157E+04 E0= -.24287973E+04 d E =-.224430E-02
trial-energy change: -0.002244 1 .order -0.002208 -0.002805 -0.001611
step: 0.6154(harm= 0.6154) dis= 0.02421 next Energy= -2428.716718 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871013314E+04 0.55427E-02 -0.39307E+00 1704 0.240E+00 0.436E-01
DAV: 2 -0.242871750783E+04 -0.73747E-02 -0.83806E-02 1941 0.319E-01 0.242E-01
DAV: 3 -0.242871702623E+04 0.48160E-03 -0.15251E-03 2076 0.510E-02 0.154E-01
DAV: 4 -0.242871707356E+04 -0.47330E-04 -0.32606E-03 2211 0.593E-02 0.149E-01
DAV: 5 -0.242871684714E+04 0.22643E-03 -0.24539E-03 2319 0.398E-02 0.609E-02
DAV: 6 -0.242871683584E+04 0.11299E-04 -0.33672E-04 1986 0.175E-02 0.319E-02
DAV: 7 -0.242871682773E+04 0.81065E-05 -0.70031E-05 1914 0.104E-02
178 F= -.24287168E+04 E0= -.24287994E+04 d E =-.340500E-02
curvature: -12.73 expect dE=-0.150E+00 dE for cont linesearch -0.119E-05
trial: gam= 0.66602 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.204E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.209E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871672487E+04 0.11096E-03 -0.16583E+00 1704 0.156E+00 0.305E-01
DAV: 2 -0.242871992349E+04 -0.31986E-02 -0.37000E-02 1968 0.212E-01 0.170E-01
DAV: 3 -0.242871975937E+04 0.16411E-03 -0.22243E-03 2238 0.440E-02 0.140E-01
DAV: 4 -0.242871967810E+04 0.81277E-04 -0.27272E-03 2382 0.348E-02 0.117E-01
DAV: 5 -0.242871959866E+04 0.79433E-04 -0.11284E-03 2130 0.339E-02 0.560E-02
DAV: 6 -0.242871956178E+04 0.36880E-04 -0.33505E-04 2058 0.197E-02 0.207E-02
DAV: 7 -0.242871955954E+04 0.22391E-05 -0.44859E-05 1779 0.810E-03
179 F= -.24287196E+04 E0= -.24288024E+04 d E =-.273181E-02
trial-energy change: -0.002732 1 .order -0.002729 -0.003974 -0.001484
step: 0.5309(harm= 0.5309) dis= 0.01397 next Energy= -2428.719999 (dE=-0.317E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871898700E+04 0.57479E-03 -0.58965E-01 1704 0.933E-01 0.184E-01
DAV: 2 -0.242872013382E+04 -0.11468E-02 -0.13225E-02 1968 0.127E-01 0.102E-01
DAV: 3 -0.242872007811E+04 0.55708E-04 -0.81249E-04 2247 0.266E-02 0.856E-02
DAV: 4 -0.242872004595E+04 0.32156E-04 -0.97085E-04 2355 0.211E-02 0.702E-02
DAV: 5 -0.242872001515E+04 0.30803E-04 -0.37904E-04 2085 0.205E-02 0.319E-02
DAV: 6 -0.242872000385E+04 0.11300E-04 -0.10706E-04 1986 0.117E-02 0.126E-02
DAV: 7 -0.242872000254E+04 0.13064E-05 -0.14576E-05 1131 0.498E-03
180 F= -.24287200E+04 E0= -.24288029E+04 d E =-.317481E-02
curvature: -4.64 expect dE=-0.325E-01 dE for cont linesearch -0.766E-10
trial: gam= 0.65760 g(F)= 0.701E-02 g(S)= 0.000E+00 ort =-0.186E-05 (trialstep = 0.372E+00)
search vector abs. value= 0.972E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872025163E+04 -0.24778E-03 -0.97962E-01 1704 0.120E+00 0.235E-01
DAV: 2 -0.242872213710E+04 -0.18855E-02 -0.21897E-02 1977 0.164E-01 0.141E-01
DAV: 3 -0.242872205752E+04 0.79586E-04 -0.20280E-03 2319 0.388E-02 0.130E-01
DAV: 4 -0.242872192439E+04 0.13313E-03 -0.16995E-03 2364 0.284E-02 0.827E-02
DAV: 5 -0.242872191314E+04 0.11242E-04 -0.60321E-04 2112 0.280E-02 0.554E-02
DAV: 6 -0.242872187183E+04 0.41317E-04 -0.22347E-04 2049 0.176E-02 0.174E-02
DAV: 7 -0.242872187057E+04 0.12549E-05 -0.41331E-05 1653 0.728E-03
181 F= -.24287219E+04 E0= -.24288048E+04 d E =-.186803E-02
trial-energy change: -0.001868 1 .order -0.001849 -0.002609 -0.001090
step: 0.6395(harm= 0.6395) dis= 0.01140 next Energy= -2428.722243 (dE=-0.224E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872142579E+04 0.44604E-03 -0.50516E-01 1704 0.864E-01 0.170E-01
DAV: 2 -0.242872240242E+04 -0.97664E-03 -0.11369E-02 1977 0.118E-01 0.101E-01
DAV: 3 -0.242872235858E+04 0.43840E-04 -0.10393E-03 2310 0.283E-02 0.931E-02
DAV: 4 -0.242872228918E+04 0.69402E-04 -0.86857E-04 2328 0.208E-02 0.597E-02
DAV: 5 -0.242872227592E+04 0.13259E-04 -0.29340E-04 2094 0.210E-02 0.389E-02
DAV: 6 -0.242872225355E+04 0.22374E-04 -0.11411E-04 2049 0.133E-02 0.132E-02
DAV: 7 -0.242872225144E+04 0.21094E-05 -0.23592E-05 1401 0.604E-03
182 F= -.24287223E+04 E0= -.24288049E+04 d E =-.224890E-02
curvature: -4.44 expect dE=-0.259E-01 dE for cont linesearch -0.278E-06
trial: gam= 0.82054 g(F)= 0.584E-02 g(S)= 0.000E+00 ort =-0.780E-04 (trialstep = 0.426E+00)
search vector abs. value= 0.712E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872240124E+04 -0.14769E-03 -0.93771E-01 1704 0.118E+00 0.227E-01
DAV: 2 -0.242872415798E+04 -0.17567E-02 -0.20433E-02 1977 0.159E-01 0.124E-01
DAV: 3 -0.242872401879E+04 0.13919E-03 -0.50214E-04 2085 0.291E-02 0.801E-02
DAV: 4 -0.242872400121E+04 0.17583E-04 -0.52547E-04 2112 0.278E-02 0.606E-02
DAV: 5 -0.242872395762E+04 0.43587E-04 -0.32276E-04 2085 0.218E-02 0.257E-02
DAV: 6 -0.242872395479E+04 0.28275E-05 -0.87786E-05 1959 0.986E-03
183 F= -.24287240E+04 E0= -.24288074E+04 d E =-.170335E-02
trial-energy change: -0.001703 1 .order -0.001689 -0.002459 -0.000920
step: 0.6802(harm= 0.6802) dis= 0.01017 next Energy= -2428.724215 (dE=-0.196E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872365589E+04 0.30173E-03 -0.33486E-01 1704 0.705E-01 0.141E-01
DAV: 2 -0.242872429717E+04 -0.64129E-03 -0.74547E-03 1977 0.963E-02 0.746E-02
DAV: 3 -0.242872425312E+04 0.44052E-04 -0.25828E-04 2094 0.190E-02 0.513E-02
DAV: 4 -0.242872425114E+04 0.19838E-05 -0.34207E-04 2292 0.172E-02 0.513E-02
DAV: 5 -0.242872423367E+04 0.17466E-04 -0.31791E-04 2292 0.158E-02 0.312E-02
DAV: 6 -0.242872422368E+04 0.99910E-05 -0.81878E-05 1635 0.852E-03
184 F= -.24287242E+04 E0= -.24288083E+04 d E =-.197224E-02
curvature: -4.19 expect dE=-0.266E-01 dE for cont linesearch -0.872E-07
trial: gam= 1.06242 g(F)= 0.635E-02 g(S)= 0.000E+00 ort =-0.385E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.866E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872439583E+04 -0.16215E-03 -0.95036E-01 1704 0.119E+00 0.230E-01
DAV: 2 -0.242872622255E+04 -0.18267E-02 -0.21148E-02 1968 0.161E-01 0.138E-01
DAV: 3 -0.242872619816E+04 0.24396E-04 -0.23673E-03 2337 0.397E-02 0.138E-01
DAV: 4 -0.242872601495E+04 0.18321E-03 -0.13600E-03 2382 0.289E-02 0.723E-02
DAV: 5 -0.242872599382E+04 0.21123E-04 -0.43522E-04 1995 0.261E-02 0.240E-02
DAV: 6 -0.242872599171E+04 0.21096E-05 -0.12194E-04 2004 0.121E-02 0.161E-02
DAV: 7 -0.242872598818E+04 0.35319E-05 -0.15158E-05 1077 0.593E-03
185 F= -.24287260E+04 E0= -.24288099E+04 d E =-.176450E-02
trial-energy change: -0.001765 1 .order -0.001749 -0.002471 -0.001027
step: 0.6701(harm= 0.6701) dis= 0.01070 next Energy= -2428.726337 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872555847E+04 0.43324E-03 -0.48046E-01 1704 0.844E-01 0.164E-01
DAV: 2 -0.242872648942E+04 -0.93094E-03 -0.10746E-02 1977 0.115E-01 0.987E-02
DAV: 3 -0.242872647344E+04 0.15975E-04 -0.12023E-03 2337 0.281E-02 0.985E-02
DAV: 4 -0.242872638289E+04 0.90552E-04 -0.72300E-04 2355 0.205E-02 0.521E-02
DAV: 5 -0.242872637188E+04 0.11009E-04 -0.20881E-04 2004 0.187E-02 0.206E-02
DAV: 6 -0.242872636862E+04 0.32597E-05 -0.61887E-05 1788 0.919E-03
186 F= -.24287264E+04 E0= -.24288101E+04 d E =-.214494E-02
curvature: -4.60 expect dE=-0.286E-01 dE for cont linesearch -0.672E-07
trial: gam= 0.96137 g(F)= 0.621E-02 g(S)= 0.000E+00 ort =-0.356E-04 (trialstep = 0.447E+00)
search vector abs. value= 0.862E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872626127E+04 0.11061E-03 -0.12311E+00 1704 0.135E+00 0.261E-01
DAV: 2 -0.242872856381E+04 -0.23025E-02 -0.26796E-02 1968 0.182E-01 0.144E-01
DAV: 3 -0.242872842847E+04 0.13535E-03 -0.95464E-04 2130 0.372E-02 0.109E-01
DAV: 4 -0.242872839318E+04 0.35282E-04 -0.11367E-03 2364 0.330E-02 0.102E-01
DAV: 5 -0.242872832374E+04 0.69439E-04 -0.12229E-03 2211 0.303E-02 0.547E-02
DAV: 6 -0.242872829490E+04 0.28843E-04 -0.34550E-04 2049 0.161E-02 0.199E-02
DAV: 7 -0.242872829288E+04 0.20235E-05 -0.38646E-05 1689 0.781E-03
187 F= -.24287283E+04 E0= -.24288110E+04 d E =-.192426E-02
trial-energy change: -0.001924 1 .order -0.001897 -0.002763 -0.001032
step: 0.7143(harm= 0.7143) dis= 0.01133 next Energy= -2428.728574 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872784812E+04 0.44678E-03 -0.43833E-01 1704 0.805E-01 0.157E-01
DAV: 2 -0.242872867435E+04 -0.82622E-03 -0.95976E-03 1977 0.109E-01 0.855E-02
DAV: 3 -0.242872862062E+04 0.53726E-04 -0.27424E-04 2094 0.219E-02 0.623E-02
DAV: 4 -0.242872861141E+04 0.92145E-05 -0.34609E-04 2265 0.203E-02 0.601E-02
DAV: 5 -0.242872857840E+04 0.33011E-04 -0.40670E-04 2166 0.189E-02 0.334E-02
DAV: 6 -0.242872856762E+04 0.10780E-04 -0.12391E-04 1914 0.100E-02 0.129E-02
DAV: 7 -0.242872856516E+04 0.24577E-05 -0.13590E-05 1194 0.529E-03
188 F= -.24287286E+04 E0= -.24288103E+04 d E =-.219654E-02
curvature: -4.98 expect dE=-0.336E-01 dE for cont linesearch -0.135E-05
trial: gam= 1.11787 g(F)= 0.674E-02 g(S)= 0.000E+00 ort =-0.153E-03 (trialstep = 0.378E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872843342E+04 0.13419E-03 -0.11770E+00 1704 0.132E+00 0.249E-01
DAV: 2 -0.242873059633E+04 -0.21629E-02 -0.25276E-02 1941 0.176E-01 0.141E-01
DAV: 3 -0.242873047080E+04 0.12553E-03 -0.12637E-03 2202 0.347E-02 0.113E-01
DAV: 4 -0.242873044441E+04 0.26386E-04 -0.18001E-03 2463 0.298E-02 0.104E-01
DAV: 5 -0.242873034327E+04 0.10114E-03 -0.66797E-04 2121 0.279E-02 0.279E-02
DAV: 6 -0.242873034758E+04 -0.43038E-05 -0.16158E-04 2031 0.140E-02 0.179E-02
DAV: 7 -0.242873034435E+04 0.32333E-05 -0.22230E-05 1275 0.621E-03
189 F= -.24287303E+04 E0= -.24288128E+04 d E =-.177919E-02
trial-energy change: -0.001779 1 .order -0.001761 -0.002483 -0.001040
step: 0.6506(harm= 0.6506) dis= 0.01148 next Energy= -2428.730701 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242872973479E+04 0.61279E-03 -0.61082E-01 1704 0.949E-01 0.181E-01
DAV: 2 -0.242873086784E+04 -0.11330E-02 -0.13216E-02 1941 0.128E-01 0.101E-01
DAV: 3 -0.242873079923E+04 0.68603E-04 -0.62573E-04 2148 0.250E-02 0.786E-02
DAV: 4 -0.242873079164E+04 0.75912E-05 -0.91963E-04 2373 0.218E-02 0.766E-02
DAV: 5 -0.242873073714E+04 0.54504E-04 -0.38874E-04 2157 0.206E-02 0.240E-02
DAV: 6 -0.242873073649E+04 0.64974E-06 -0.89414E-05 1986 0.109E-02
190 F= -.24287307E+04 E0= -.24288139E+04 d E =-.217133E-02
curvature: -5.65 expect dE=-0.393E-01 dE for cont linesearch -0.166E-06
trial: gam= 0.92856 g(F)= 0.696E-02 g(S)= 0.000E+00 ort = 0.579E-04 (trialstep = 0.433E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873041750E+04 0.31964E-03 -0.14399E+00 1704 0.146E+00 0.281E-01
DAV: 2 -0.242873303980E+04 -0.26223E-02 -0.31185E-02 1968 0.196E-01 0.154E-01
DAV: 3 -0.242873286664E+04 0.17316E-03 -0.10605E-03 2085 0.406E-02 0.112E-01
DAV: 4 -0.242873284327E+04 0.23368E-04 -0.12096E-03 2310 0.352E-02 0.108E-01
DAV: 5 -0.242873276402E+04 0.79257E-04 -0.13879E-03 2247 0.327E-02 0.643E-02
DAV: 6 -0.242873272428E+04 0.39741E-04 -0.45000E-04 2103 0.178E-02 0.222E-02
DAV: 7 -0.242873272300E+04 0.12779E-05 -0.51273E-05 1842 0.868E-03
191 F= -.24287327E+04 E0= -.24288166E+04 d E =-.198651E-02
trial-energy change: -0.001987 1 .order -0.001994 -0.003034 -0.000955
step: 0.6314(harm= 0.6314) dis= 0.01039 next Energy= -2428.732950 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873243982E+04 0.28445E-03 -0.30395E-01 1704 0.670E-01 0.131E-01
DAV: 2 -0.242873300551E+04 -0.56568E-03 -0.66682E-03 1968 0.909E-02 0.711E-02
DAV: 3 -0.242873296749E+04 0.38013E-04 -0.19682E-04 2094 0.189E-02 0.508E-02
DAV: 4 -0.242873295945E+04 0.80425E-05 -0.18810E-04 2130 0.163E-02 0.446E-02
DAV: 5 -0.242873294292E+04 0.16535E-04 -0.22738E-04 2130 0.155E-02 0.304E-02
DAV: 6 -0.242873293388E+04 0.90377E-05 -0.94585E-05 1554 0.826E-03
192 F= -.24287329E+04 E0= -.24288172E+04 d E =-.219739E-02
curvature: -4.75 expect dE=-0.295E-01 dE for cont linesearch -0.788E-07
trial: gam= 0.91879 g(F)= 0.620E-02 g(S)= 0.000E+00 ort =-0.418E-04 (trialstep = 0.472E+00)
search vector abs. value= 0.951E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873236698E+04 0.57593E-03 -0.15251E+00 1704 0.150E+00 0.288E-01
DAV: 2 -0.242873526666E+04 -0.28997E-02 -0.33319E-02 1968 0.205E-01 0.176E-01
DAV: 3 -0.242873514470E+04 0.12196E-03 -0.21023E-03 2202 0.544E-02 0.155E-01
DAV: 4 -0.242873490218E+04 0.24252E-03 -0.14195E-03 2247 0.380E-02 0.945E-02
DAV: 5 -0.242873492143E+04 -0.19250E-04 -0.14017E-03 2139 0.337E-02 0.838E-02
DAV: 6 -0.242873483898E+04 0.82452E-04 -0.51916E-04 2121 0.210E-02 0.223E-02
DAV: 7 -0.242873484111E+04 -0.21336E-05 -0.64622E-05 1869 0.923E-03
193 F= -.24287348E+04 E0= -.24288183E+04 d E =-.190723E-02
trial-energy change: -0.001907 1 .order -0.001888 -0.002913 -0.000864
step: 0.6716(harm= 0.6716) dis= 0.01040 next Energy= -2428.735004 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873457026E+04 0.26872E-03 -0.27141E-01 1704 0.634E-01 0.123E-01
DAV: 2 -0.242873509708E+04 -0.52682E-03 -0.60299E-03 1986 0.872E-02 0.746E-02
DAV: 3 -0.242873507355E+04 0.23530E-04 -0.35365E-04 2202 0.232E-02 0.658E-02
DAV: 4 -0.242873503012E+04 0.43422E-04 -0.26472E-04 2139 0.165E-02 0.406E-02
DAV: 5 -0.242873503054E+04 -0.41640E-06 -0.24993E-04 2067 0.149E-02 0.356E-02
DAV: 6 -0.242873501442E+04 0.16124E-04 -0.97854E-05 1626 0.954E-03 0.964E-03
DAV: 7 -0.242873501426E+04 0.15674E-06 -0.13422E-05 1140 0.466E-03
194 F= -.24287350E+04 E0= -.24288179E+04 d E =-.208038E-02
curvature: -5.18 expect dE=-0.335E-01 dE for cont linesearch -0.417E-08
trial: gam= 1.02219 g(F)= 0.647E-02 g(S)= 0.000E+00 ort =-0.875E-05 (trialstep = 0.460E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873433767E+04 0.67675E-03 -0.16301E+00 1704 0.155E+00 0.290E-01
DAV: 2 -0.242873735724E+04 -0.30196E-02 -0.34981E-02 1950 0.207E-01 0.161E-01
DAV: 3 -0.242873713750E+04 0.21975E-03 -0.77449E-04 2085 0.370E-02 0.106E-01
DAV: 4 -0.242873711668E+04 0.20812E-04 -0.67581E-04 2121 0.349E-02 0.838E-02
DAV: 5 -0.242873703013E+04 0.86559E-04 -0.47248E-04 2076 0.282E-02 0.283E-02
DAV: 6 -0.242873702743E+04 0.26992E-05 -0.12863E-04 1986 0.122E-02 0.206E-02
DAV: 7 -0.242873702317E+04 0.42560E-05 -0.25376E-05 1185 0.666E-03
195 F= -.24287370E+04 E0= -.24288204E+04 d E =-.200891E-02
trial-energy change: -0.002009 1 .order -0.001999 -0.002974 -0.001023
step: 0.7020(harm= 0.7020) dis= 0.01119 next Energy= -2428.737281 (dE=-0.227E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873653869E+04 0.48874E-03 -0.44914E-01 1704 0.815E-01 0.155E-01
DAV: 2 -0.242873738910E+04 -0.85041E-03 -0.97927E-03 1950 0.110E-01 0.865E-02
DAV: 3 -0.242873734205E+04 0.47050E-04 -0.40373E-04 2193 0.212E-02 0.661E-02
DAV: 4 -0.242873733283E+04 0.92265E-05 -0.55729E-04 2310 0.186E-02 0.630E-02
DAV: 5 -0.242873730194E+04 0.30881E-04 -0.29730E-04 2148 0.179E-02 0.263E-02
DAV: 6 -0.242873729634E+04 0.56035E-05 -0.68194E-05 1752 0.975E-03
196 F= -.24287373E+04 E0= -.24288210E+04 d E =-.228208E-02
curvature: -5.75 expect dE=-0.415E-01 dE for cont linesearch -0.187E-08
trial: gam= 1.09921 g(F)= 0.721E-02 g(S)= 0.000E+00 ort = 0.587E-05 (trialstep = 0.399E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873659586E+04 0.70608E-03 -0.16001E+00 1704 0.154E+00 0.285E-01
DAV: 2 -0.242873958089E+04 -0.29850E-02 -0.34397E-02 1950 0.206E-01 0.156E-01
DAV: 3 -0.242873937483E+04 0.20606E-03 -0.75632E-04 2085 0.353E-02 0.101E-01
DAV: 4 -0.242873942216E+04 -0.47330E-04 -0.13695E-03 2319 0.381E-02 0.111E-01
DAV: 5 -0.242873928299E+04 0.13917E-03 -0.10761E-03 2310 0.304E-02 0.400E-02
DAV: 6 -0.242873928384E+04 -0.84644E-06 -0.19991E-04 1986 0.137E-02 0.211E-02
DAV: 7 -0.242873927984E+04 0.39981E-05 -0.28337E-05 1329 0.698E-03
197 F= -.24287393E+04 E0= -.24288232E+04 d E =-.198350E-02
trial-energy change: -0.001983 1 .order -0.001961 -0.002876 -0.001046
step: 0.6263(harm= 0.6263) dis= 0.01142 next Energy= -2428.739556 (dE=-0.226E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873870235E+04 0.58149E-03 -0.52293E-01 1704 0.879E-01 0.165E-01
DAV: 2 -0.242873969265E+04 -0.99030E-03 -0.11332E-02 1950 0.118E-01 0.893E-02
DAV: 3 -0.242873962571E+04 0.66940E-04 -0.22593E-04 2085 0.204E-02 0.575E-02
DAV: 4 -0.242873963118E+04 -0.54748E-05 -0.25443E-04 2157 0.214E-02 0.523E-02
DAV: 5 -0.242873959621E+04 0.34977E-04 -0.21168E-04 2139 0.170E-02 0.229E-02
DAV: 6 -0.242873959408E+04 0.21266E-05 -0.66333E-05 1581 0.769E-03
198 F= -.24287396E+04 E0= -.24288236E+04 d E =-.229774E-02
curvature: -5.86 expect dE=-0.386E-01 dE for cont linesearch -0.102E-06
trial: gam= 0.89848 g(F)= 0.659E-02 g(S)= 0.000E+00 ort = 0.484E-04 (trialstep = 0.444E+00)
search vector abs. value= 0.116E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242873873789E+04 0.85832E-03 -0.16879E+00 1704 0.158E+00 0.299E-01
DAV: 2 -0.242874191003E+04 -0.31721E-02 -0.36706E-02 1941 0.212E-01 0.163E-01
DAV: 3 -0.242874168494E+04 0.22510E-03 -0.10216E-03 2094 0.382E-02 0.109E-01
DAV: 4 -0.242874170108E+04 -0.16144E-04 -0.17452E-03 2337 0.370E-02 0.113E-01
DAV: 5 -0.242874157654E+04 0.12454E-03 -0.12585E-03 2310 0.317E-02 0.489E-02
DAV: 6 -0.242874156477E+04 0.11767E-04 -0.23430E-04 2004 0.152E-02 0.234E-02
DAV: 7 -0.242874155995E+04 0.48243E-05 -0.37769E-05 1500 0.819E-03
199 F= -.24287416E+04 E0= -.24288244E+04 d E =-.196587E-02
trial-energy change: -0.001966 1 .order -0.001948 -0.002946 -0.000950
step: 0.6555(harm= 0.6555) dis= 0.01089 next Energy= -2428.741769 (dE=-0.217E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874114039E+04 0.42438E-03 -0.38320E-01 1704 0.753E-01 0.144E-01
DAV: 2 -0.242874187107E+04 -0.73068E-03 -0.84125E-03 1941 0.102E-01 0.777E-02
DAV: 3 -0.242874181672E+04 0.54356E-04 -0.18937E-04 2085 0.186E-02 0.508E-02
DAV: 4 -0.242874181451E+04 0.22099E-05 -0.25100E-04 2139 0.182E-02 0.459E-02
DAV: 5 -0.242874178441E+04 0.30099E-04 -0.17949E-04 2103 0.149E-02 0.161E-02
DAV: 6 -0.242874178400E+04 0.40853E-06 -0.42243E-05 1482 0.684E-03
200 F= -.24287418E+04 E0= -.24288237E+04 d E =-.218992E-02
curvature: -5.72 expect dE=-0.361E-01 dE for cont linesearch -0.365E-07
trial: gam= 0.96704 g(F)= 0.631E-02 g(S)= 0.000E+00 ort =-0.272E-04 (trialstep = 0.486E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874043189E+04 0.13525E-02 -0.19619E+00 1704 0.170E+00 0.322E-01
DAV: 2 -0.242874418366E+04 -0.37518E-02 -0.43272E-02 1941 0.230E-01 0.190E-01
DAV: 3 -0.242874405784E+04 0.12582E-03 -0.31552E-03 2274 0.526E-02 0.176E-01
DAV: 4 -0.242874383428E+04 0.22356E-03 -0.29116E-03 2346 0.402E-02 0.116E-01
DAV: 5 -0.242874377177E+04 0.62504E-04 -0.11990E-03 2094 0.376E-02 0.508E-02
DAV: 6 -0.242874374320E+04 0.28575E-04 -0.40222E-04 2031 0.197E-02 0.226E-02
DAV: 7 -0.242874373870E+04 0.44965E-05 -0.46232E-05 1770 0.910E-03
201 F= -.24287437E+04 E0= -.24288263E+04 d E =-.195470E-02
trial-energy change: -0.001955 1 .order -0.001921 -0.003054 -0.000789
step: 0.6557(harm= 0.6557) dis= 0.01057 next Energy= -2428.743843 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874345099E+04 0.29221E-03 -0.23831E-01 1704 0.594E-01 0.114E-01
DAV: 2 -0.242874392055E+04 -0.46956E-03 -0.53561E-03 1959 0.810E-02 0.663E-02
DAV: 3 -0.242874390343E+04 0.17125E-04 -0.36099E-04 2238 0.182E-02 0.592E-02
DAV: 4 -0.242874387950E+04 0.23926E-04 -0.33700E-04 2004 0.142E-02 0.414E-02
DAV: 5 -0.242874387046E+04 0.90392E-05 -0.14659E-04 1986 0.140E-02 0.196E-02
DAV: 6 -0.242874386563E+04 0.48273E-05 -0.47061E-05 1500 0.766E-03
202 F= -.24287439E+04 E0= -.24288267E+04 d E =-.208164E-02
curvature: -5.98 expect dE=-0.410E-01 dE for cont linesearch -0.581E-06
trial: gam= 1.07870 g(F)= 0.685E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.426E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874271646E+04 0.11540E-02 -0.18591E+00 1704 0.165E+00 0.303E-01
DAV: 2 -0.242874615457E+04 -0.34381E-02 -0.39875E-02 1959 0.222E-01 0.173E-01
DAV: 3 -0.242874595554E+04 0.19903E-03 -0.10784E-03 2094 0.428E-02 0.126E-01
DAV: 4 -0.242874594037E+04 0.15174E-04 -0.14494E-03 2319 0.392E-02 0.121E-01
DAV: 5 -0.242874580662E+04 0.13375E-03 -0.13129E-03 2193 0.360E-02 0.554E-02
DAV: 6 -0.242874579211E+04 0.14510E-04 -0.39745E-04 2022 0.179E-02 0.262E-02
DAV: 7 -0.242874578560E+04 0.65120E-05 -0.47132E-05 1545 0.863E-03
203 F= -.24287458E+04 E0= -.24288295E+04 d E =-.191996E-02
trial-energy change: -0.001920 1 .order -0.001897 -0.002870 -0.000925
step: 0.6283(harm= 0.6283) dis= 0.01142 next Energy= -2428.745983 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874528900E+04 0.50311E-03 -0.42031E-01 1704 0.786E-01 0.146E-01
DAV: 2 -0.242874608564E+04 -0.79664E-03 -0.91714E-03 1959 0.106E-01 0.821E-02
DAV: 3 -0.242874603946E+04 0.46178E-04 -0.22056E-04 2085 0.203E-02 0.581E-02
DAV: 4 -0.242874604104E+04 -0.15768E-05 -0.29925E-04 2283 0.191E-02 0.585E-02
DAV: 5 -0.242874600702E+04 0.34021E-04 -0.30320E-04 2157 0.176E-02 0.271E-02
DAV: 6 -0.242874600306E+04 0.39557E-05 -0.88916E-05 1698 0.866E-03
204 F= -.24287460E+04 E0= -.24288302E+04 d E =-.213743E-02
curvature: -6.52 expect dE=-0.437E-01 dE for cont linesearch -0.130E-06
trial: gam= 0.92689 g(F)= 0.671E-02 g(S)= 0.000E+00 ort =-0.528E-04 (trialstep = 0.466E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874456044E+04 0.14466E-02 -0.20703E+00 1704 0.175E+00 0.329E-01
DAV: 2 -0.242874847209E+04 -0.39117E-02 -0.45155E-02 1959 0.235E-01 0.195E-01
DAV: 3 -0.242874836080E+04 0.11129E-03 -0.36418E-03 2301 0.571E-02 0.182E-01
DAV: 4 -0.242874805389E+04 0.30691E-03 -0.24070E-03 2310 0.419E-02 0.110E-01
DAV: 5 -0.242874801420E+04 0.39692E-04 -0.13298E-03 2049 0.380E-02 0.532E-02
DAV: 6 -0.242874797771E+04 0.36484E-04 -0.47151E-04 2067 0.204E-02 0.221E-02
DAV: 7 -0.242874797332E+04 0.43925E-05 -0.46528E-05 1806 0.937E-03
205 F= -.24287480E+04 E0= -.24288311E+04 d E =-.197026E-02
trial-energy change: -0.001970 1 .order -0.001983 -0.003107 -0.000859
step: 0.6445(harm= 0.6445) dis= 0.01091 next Energy= -2428.748150 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874760449E+04 0.37322E-03 -0.30244E-01 1704 0.668E-01 0.127E-01
DAV: 2 -0.242874818617E+04 -0.58168E-03 -0.66876E-03 1968 0.904E-02 0.752E-02
DAV: 3 -0.242874816774E+04 0.18431E-04 -0.52196E-04 2283 0.219E-02 0.706E-02
DAV: 4 -0.242874812368E+04 0.44061E-04 -0.39633E-04 2238 0.163E-02 0.435E-02
DAV: 5 -0.242874811418E+04 0.94999E-05 -0.18874E-04 1986 0.153E-02 0.210E-02
DAV: 6 -0.242874810764E+04 0.65348E-05 -0.66421E-05 1554 0.856E-03
206 F= -.24287481E+04 E0= -.24288306E+04 d E =-.210458E-02
curvature: -6.13 expect dE=-0.406E-01 dE for cont linesearch -0.295E-05
trial: gam= 1.00673 g(F)= 0.662E-02 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.473E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874636139E+04 0.17528E-02 -0.22379E+00 1704 0.182E+00 0.338E-01
DAV: 2 -0.242875053905E+04 -0.41777E-02 -0.47940E-02 1941 0.243E-01 0.191E-01
DAV: 3 -0.242875031666E+04 0.22239E-03 -0.15881E-03 2166 0.509E-02 0.150E-01
DAV: 4 -0.242875022361E+04 0.93046E-04 -0.18911E-03 2310 0.427E-02 0.132E-01
DAV: 5 -0.242875011160E+04 0.11201E-03 -0.19480E-03 2166 0.392E-02 0.667E-02
DAV: 6 -0.242875007468E+04 0.36923E-04 -0.50211E-04 2022 0.206E-02 0.260E-02
DAV: 7 -0.242875007086E+04 0.38223E-05 -0.61339E-05 1869 0.929E-03
207 F= -.24287501E+04 E0= -.24288325E+04 d E =-.196321E-02
trial-energy change: -0.001963 1 .order -0.001926 -0.003012 -0.000841
step: 0.6561(harm= 0.6561) dis= 0.01118 next Energy= -2428.750197 (dE=-0.209E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874965596E+04 0.41872E-03 -0.33693E-01 1704 0.705E-01 0.134E-01
DAV: 2 -0.242875030268E+04 -0.64673E-03 -0.73558E-03 1941 0.951E-02 0.738E-02
DAV: 3 -0.242875026680E+04 0.35889E-04 -0.18927E-04 2112 0.194E-02 0.552E-02
DAV: 4 -0.242875025989E+04 0.69074E-05 -0.26289E-04 2238 0.171E-02 0.520E-02
DAV: 5 -0.242875023774E+04 0.22152E-04 -0.28403E-04 2130 0.159E-02 0.264E-02
DAV: 6 -0.242875023217E+04 0.55639E-05 -0.76872E-05 1599 0.825E-03
208 F= -.24287502E+04 E0= -.24288326E+04 d E =-.212453E-02
curvature: -6.93 expect dE=-0.477E-01 dE for cont linesearch -0.142E-06
trial: gam= 0.99966 g(F)= 0.688E-02 g(S)= 0.000E+00 ort =-0.526E-04 (trialstep = 0.485E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242874818219E+04 0.20555E-02 -0.24549E+00 1704 0.190E+00 0.355E-01
DAV: 2 -0.242875272278E+04 -0.45406E-02 -0.52805E-02 1941 0.254E-01 0.199E-01
DAV: 3 -0.242875241587E+04 0.30691E-03 -0.17012E-03 2103 0.472E-02 0.141E-01
DAV: 4 -0.242875246289E+04 -0.47018E-04 -0.31930E-03 2400 0.441E-02 0.154E-01
DAV: 5 -0.242875222432E+04 0.23857E-03 -0.16634E-03 2274 0.390E-02 0.462E-02
DAV: 6 -0.242875223175E+04 -0.74331E-05 -0.25007E-04 2031 0.194E-02 0.275E-02
DAV: 7 -0.242875222494E+04 0.68198E-05 -0.51677E-05 1734 0.915E-03
209 F= -.24287522E+04 E0= -.24288356E+04 d E =-.199276E-02
trial-energy change: -0.001993 1 .order -0.001959 -0.003315 -0.000604
step: 0.5934(harm= 0.5934) dis= 0.01037 next Energy= -2428.752259 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875207924E+04 0.15251E-03 -0.12223E-01 1704 0.424E-01 0.826E-02
DAV: 2 -0.242875231759E+04 -0.23835E-03 -0.27269E-03 1959 0.578E-02 0.446E-02
DAV: 3 -0.242875230230E+04 0.15290E-04 -0.80062E-05 1851 0.113E-02 0.311E-02
DAV: 4 -0.242875230273E+04 -0.43021E-06 -0.13601E-04 1599 0.102E-02 0.314E-02
DAV: 5 -0.242875229295E+04 0.97797E-05 -0.90741E-05 1482 0.940E-03
210 F= -.24287523E+04 E0= -.24288360E+04 d E =-.206078E-02
curvature: -6.14 expect dE=-0.374E-01 dE for cont linesearch -0.844E-06
trial: gam= 0.88872 g(F)= 0.610E-02 g(S)= 0.000E+00 ort = 0.139E-03 (trialstep = 0.507E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875062533E+04 0.16774E-02 -0.22584E+00 1704 0.182E+00 0.338E-01
DAV: 2 -0.242875482339E+04 -0.41981E-02 -0.48584E-02 1941 0.242E-01 0.201E-01
DAV: 3 -0.242875462184E+04 0.20156E-03 -0.33749E-03 2238 0.524E-02 0.174E-01
DAV: 4 -0.242875442085E+04 0.20098E-03 -0.32515E-03 2319 0.398E-02 0.122E-01
DAV: 5 -0.242875439020E+04 0.30654E-04 -0.12351E-03 2166 0.407E-02 0.809E-02
DAV: 6 -0.242875430117E+04 0.89032E-04 -0.40975E-04 2085 0.246E-02 0.234E-02
DAV: 7 -0.242875430039E+04 0.77697E-06 -0.67629E-05 1986 0.102E-02
211 F= -.24287543E+04 E0= -.24288373E+04 d E =-.200744E-02
trial-energy change: -0.002007 1 .order -0.002011 -0.003155 -0.000868
step: 0.6992(harm= 0.6992) dis= 0.01080 next Energy= -2428.754469 (dE=-0.218E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875391775E+04 0.38342E-03 -0.32566E-01 1704 0.692E-01 0.131E-01
DAV: 2 -0.242875454385E+04 -0.62610E-03 -0.71578E-03 1950 0.929E-02 0.765E-02
DAV: 3 -0.242875451712E+04 0.26733E-04 -0.50488E-04 2256 0.205E-02 0.673E-02
DAV: 4 -0.242875448663E+04 0.30483E-04 -0.47249E-04 2274 0.156E-02 0.467E-02
DAV: 5 -0.242875448023E+04 0.63991E-05 -0.17080E-04 2049 0.160E-02 0.295E-02
DAV: 6 -0.242875446773E+04 0.12501E-04 -0.56686E-05 1662 0.953E-03 0.890E-03
DAV: 7 -0.242875446694E+04 0.79369E-06 -0.10150E-05 1086 0.462E-03
212 F= -.24287545E+04 E0= -.24288370E+04 d E =-.217399E-02
curvature: -6.63 expect dE=-0.458E-01 dE for cont linesearch -0.729E-06
trial: gam= 1.11867 g(F)= 0.691E-02 g(S)= 0.000E+00 ort = 0.114E-03 (trialstep = 0.416E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875309022E+04 0.13775E-02 -0.20205E+00 1704 0.172E+00 0.316E-01
DAV: 2 -0.242875686847E+04 -0.37783E-02 -0.43338E-02 1941 0.230E-01 0.184E-01
DAV: 3 -0.242875665623E+04 0.21225E-03 -0.21573E-03 2184 0.456E-02 0.145E-01
DAV: 4 -0.242875654298E+04 0.11325E-03 -0.23557E-03 2328 0.367E-02 0.116E-01
DAV: 5 -0.242875648838E+04 0.54601E-04 -0.12714E-03 2202 0.371E-02 0.744E-02
DAV: 6 -0.242875642271E+04 0.65673E-04 -0.35599E-04 2067 0.216E-02 0.216E-02
DAV: 7 -0.242875642239E+04 0.31339E-06 -0.55702E-05 1914 0.935E-03
213 F= -.24287564E+04 E0= -.24288387E+04 d E =-.195546E-02
trial-energy change: -0.001955 1 .order -0.001955 -0.002925 -0.000985
step: 0.6266(harm= 0.6266) dis= 0.01109 next Energy= -2428.756672 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875578713E+04 0.63557E-03 -0.52089E-01 1704 0.876E-01 0.163E-01
DAV: 2 -0.242875678006E+04 -0.99292E-03 -0.11329E-02 1941 0.117E-01 0.935E-02
DAV: 3 -0.242875672745E+04 0.52607E-04 -0.56418E-04 2193 0.238E-02 0.739E-02
DAV: 4 -0.242875669711E+04 0.30336E-04 -0.60324E-04 2301 0.192E-02 0.594E-02
DAV: 5 -0.242875668140E+04 0.15716E-04 -0.33902E-04 2121 0.198E-02 0.387E-02
DAV: 6 -0.242875666266E+04 0.18738E-04 -0.98304E-05 1977 0.115E-02 0.114E-02
DAV: 7 -0.242875666154E+04 0.11158E-05 -0.15189E-05 1284 0.554E-03
214 F= -.24287567E+04 E0= -.24288387E+04 d E =-.219461E-02
curvature: -6.89 expect dE=-0.524E-01 dE for cont linesearch -0.363E-07
trial: gam= 1.09148 g(F)= 0.760E-02 g(S)= 0.000E+00 ort =-0.286E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.192E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875543657E+04 0.12261E-02 -0.19832E+00 1704 0.171E+00 0.310E-01
DAV: 2 -0.242875908984E+04 -0.36533E-02 -0.41994E-02 1950 0.226E-01 0.173E-01
DAV: 3 -0.242875884464E+04 0.24520E-03 -0.98673E-04 2067 0.391E-02 0.117E-01
DAV: 4 -0.242875890029E+04 -0.55646E-04 -0.16922E-03 2337 0.407E-02 0.131E-01
DAV: 5 -0.242875870537E+04 0.19492E-03 -0.13105E-03 2283 0.350E-02 0.430E-02
DAV: 6 -0.242875871153E+04 -0.61592E-05 -0.29603E-04 1995 0.157E-02 0.241E-02
DAV: 7 -0.242875870600E+04 0.55264E-05 -0.41850E-05 1446 0.766E-03
215 F= -.24287587E+04 E0= -.24288413E+04 d E =-.204446E-02
trial-energy change: -0.002044 1 .order -0.002026 -0.002795 -0.001256
step: 0.6703(harm= 0.6703) dis= 0.01325 next Energy= -2428.759199 (dE=-0.254E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875704257E+04 0.16690E-02 -0.13195E+00 1704 0.139E+00 0.256E-01
DAV: 2 -0.242875949899E+04 -0.24564E-02 -0.28132E-02 1950 0.185E-01 0.141E-01
DAV: 3 -0.242875933928E+04 0.15972E-03 -0.62844E-04 2076 0.322E-02 0.942E-02
DAV: 4 -0.242875936887E+04 -0.29597E-04 -0.91492E-04 2301 0.331E-02 0.101E-01
DAV: 5 -0.242875925456E+04 0.11432E-03 -0.81230E-04 2256 0.287E-02 0.406E-02
DAV: 6 -0.242875925193E+04 0.26292E-05 -0.22986E-04 2031 0.133E-02 0.210E-02
DAV: 7 -0.242875924774E+04 0.41848E-05 -0.29205E-05 1284 0.651E-03
216 F= -.24287592E+04 E0= -.24288424E+04 d E =-.258620E-02
curvature: -8.50 expect dE=-0.682E-01 dE for cont linesearch -0.655E-07
trial: gam= 1.02366 g(F)= 0.802E-02 g(S)= 0.000E+00 ort = 0.385E-04 (trialstep = 0.394E+00)
search vector abs. value= 0.209E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875742184E+04 0.18301E-02 -0.24520E+00 1704 0.190E+00 0.342E-01
DAV: 2 -0.242876195389E+04 -0.45320E-02 -0.51917E-02 1941 0.251E-01 0.191E-01
DAV: 3 -0.242876161651E+04 0.33737E-03 -0.89547E-04 2076 0.410E-02 0.121E-01
DAV: 4 -0.242876162630E+04 -0.97897E-05 -0.17126E-03 2202 0.462E-02 0.116E-01
DAV: 5 -0.242876148879E+04 0.13751E-03 -0.15579E-03 2283 0.314E-02 0.482E-02
DAV: 6 -0.242876148116E+04 0.76289E-05 -0.19866E-04 1995 0.140E-02 0.263E-02
DAV: 7 -0.242876147504E+04 0.61245E-05 -0.37140E-05 1536 0.868E-03
217 F= -.24287615E+04 E0= -.24288445E+04 d E =-.222730E-02
trial-energy change: -0.002227 1 .order -0.002208 -0.003176 -0.001239
step: 0.6460(harm= 0.6460) dis= 0.01293 next Energy= -2428.761852 (dE=-0.260E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876020470E+04 0.12765E-02 -0.10045E+00 1704 0.121E+00 0.221E-01
DAV: 2 -0.242876207775E+04 -0.18731E-02 -0.21390E-02 1941 0.161E-01 0.122E-01
DAV: 3 -0.242876193911E+04 0.13865E-03 -0.35128E-04 2094 0.266E-02 0.769E-02
DAV: 4 -0.242876192883E+04 0.10281E-04 -0.43063E-04 2112 0.299E-02 0.566E-02
DAV: 5 -0.242876188250E+04 0.46332E-04 -0.24553E-04 2085 0.193E-02 0.211E-02
DAV: 6 -0.242876188023E+04 0.22626E-05 -0.46199E-05 1716 0.836E-03
218 F= -.24287619E+04 E0= -.24288447E+04 d E =-.263249E-02
curvature: -8.38 expect dE=-0.749E-01 dE for cont linesearch -0.613E-07
trial: gam= 1.10800 g(F)= 0.893E-02 g(S)= 0.000E+00 ort =-0.391E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.266E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876009120E+04 0.17913E-02 -0.24439E+00 1704 0.189E+00 0.337E-01
DAV: 2 -0.242876462516E+04 -0.45340E-02 -0.51850E-02 1923 0.250E-01 0.193E-01
DAV: 3 -0.242876432586E+04 0.29930E-03 -0.11651E-03 2085 0.439E-02 0.128E-01
DAV: 4 -0.242876433149E+04 -0.56298E-05 -0.14656E-03 2220 0.443E-02 0.116E-01
DAV: 5 -0.242876420259E+04 0.12891E-03 -0.13249E-03 2202 0.382E-02 0.676E-02
DAV: 6 -0.242876416542E+04 0.37169E-04 -0.49263E-04 2121 0.184E-02 0.270E-02
DAV: 7 -0.242876416221E+04 0.32008E-05 -0.48182E-05 1725 0.871E-03
219 F= -.24287642E+04 E0= -.24288465E+04 d E =-.228198E-02
trial-energy change: -0.002282 1 .order -0.002275 -0.003111 -0.001440
step: 0.6513(harm= 0.6513) dis= 0.01490 next Energy= -2428.764775 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876170546E+04 0.24600E-02 -0.18147E+00 1704 0.163E+00 0.290E-01
DAV: 2 -0.242876509745E+04 -0.33920E-02 -0.38617E-02 1941 0.216E-01 0.167E-01
DAV: 3 -0.242876488038E+04 0.21707E-03 -0.84342E-04 2085 0.386E-02 0.113E-01
DAV: 4 -0.242876488264E+04 -0.22586E-05 -0.10001E-03 2265 0.387E-02 0.106E-01
DAV: 5 -0.242876477799E+04 0.10464E-03 -0.11299E-03 2202 0.344E-02 0.616E-02
DAV: 6 -0.242876474753E+04 0.30460E-04 -0.39861E-04 2130 0.166E-02 0.237E-02
DAV: 7 -0.242876474444E+04 0.30970E-05 -0.36502E-05 1527 0.790E-03
220 F= -.24287647E+04 E0= -.24288465E+04 d E =-.286420E-02
curvature: -9.73 expect dE=-0.929E-01 dE for cont linesearch -0.106E-05
trial: gam= 1.08166 g(F)= 0.955E-02 g(S)= 0.000E+00 ort =-0.170E-03 (trialstep = 0.341E+00)
search vector abs. value= 0.320E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876243817E+04 0.23094E-02 -0.28092E+00 1704 0.203E+00 0.363E-01
DAV: 2 -0.242876767718E+04 -0.52390E-02 -0.59559E-02 1923 0.268E-01 0.203E-01
DAV: 3 -0.242876731806E+04 0.35912E-03 -0.11409E-03 2067 0.429E-02 0.130E-01
DAV: 4 -0.242876731936E+04 -0.12996E-05 -0.22593E-03 2238 0.473E-02 0.114E-01
DAV: 5 -0.242876717749E+04 0.14188E-03 -0.15725E-03 2283 0.330E-02 0.468E-02
DAV: 6 -0.242876717157E+04 0.59217E-05 -0.21564E-04 2031 0.143E-02 0.270E-02
DAV: 7 -0.242876716495E+04 0.66155E-05 -0.44364E-05 1608 0.874E-03
221 F= -.24287672E+04 E0= -.24288492E+04 d E =-.242051E-02
trial-energy change: -0.002421 1 .order -0.002394 -0.003189 -0.001600
step: 0.6836(harm= 0.6836) dis= 0.01741 next Energy= -2428.767945 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876315239E+04 0.40192E-02 -0.28516E+00 1704 0.205E+00 0.367E-01
DAV: 2 -0.242876847580E+04 -0.53234E-02 -0.60509E-02 1923 0.270E-01 0.204E-01
DAV: 3 -0.242876811093E+04 0.36487E-03 -0.11242E-03 2067 0.438E-02 0.130E-01
DAV: 4 -0.242876810979E+04 0.11384E-05 -0.17990E-03 2148 0.476E-02 0.100E-01
DAV: 5 -0.242876796300E+04 0.14679E-03 -0.98945E-04 2094 0.348E-02 0.412E-02
DAV: 6 -0.242876795627E+04 0.67258E-05 -0.22192E-04 1959 0.148E-02 0.279E-02
DAV: 7 -0.242876794890E+04 0.73645E-05 -0.44971E-05 1581 0.828E-03
222 F= -.24287679E+04 E0= -.24288503E+04 d E =-.320447E-02
curvature: -11.68 expect dE=-0.131E+00 dE for cont linesearch -0.106E-05
trial: gam= 1.14335 g(F)= 0.113E-01 g(S)= 0.000E+00 ort =-0.170E-03 (trialstep = 0.305E+00)
search vector abs. value= 0.429E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876535265E+04 0.26036E-02 -0.30433E+00 1704 0.211E+00 0.376E-01
DAV: 2 -0.242877104501E+04 -0.56924E-02 -0.64707E-02 1896 0.279E-01 0.216E-01
DAV: 3 -0.242877071629E+04 0.32871E-03 -0.24453E-03 2139 0.514E-02 0.162E-01
DAV: 4 -0.242877067674E+04 0.39549E-04 -0.36114E-03 2382 0.444E-02 0.151E-01
DAV: 5 -0.242877048934E+04 0.18740E-03 -0.17791E-03 2229 0.424E-02 0.608E-02
DAV: 6 -0.242877046306E+04 0.26276E-04 -0.43845E-04 2058 0.228E-02 0.264E-02
DAV: 7 -0.242877045817E+04 0.48905E-05 -0.58859E-05 1923 0.976E-03
223 F= -.24287705E+04 E0= -.24288531E+04 d E =-.250927E-02
trial-energy change: -0.002509 1 .order -0.002503 -0.003374 -0.001633
step: 0.5910(harm= 0.5910) dis= 0.01726 next Energy= -2428.771217 (dE=-0.327E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876677188E+04 0.36912E-02 -0.26747E+00 1704 0.198E+00 0.354E-01
DAV: 2 -0.242877177403E+04 -0.50021E-02 -0.56832E-02 1905 0.262E-01 0.201E-01
DAV: 3 -0.242877145872E+04 0.31531E-03 -0.16888E-03 2085 0.470E-02 0.141E-01
DAV: 4 -0.242877146037E+04 -0.16421E-05 -0.27948E-03 2364 0.425E-02 0.139E-01
DAV: 5 -0.242877127636E+04 0.18400E-03 -0.16722E-03 2274 0.391E-02 0.552E-02
DAV: 6 -0.242877126196E+04 0.14400E-04 -0.34581E-04 2058 0.201E-02 0.263E-02
DAV: 7 -0.242877125601E+04 0.59527E-05 -0.53797E-05 1860 0.939E-03
224 F= -.24287713E+04 E0= -.24288541E+04 d E =-.330711E-02
curvature: -11.47 expect dE=-0.127E+00 dE for cont linesearch -0.127E-05
trial: gam= 0.88398 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.362E+00)
search vector abs. value= 0.347E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242876834248E+04 0.29195E-02 -0.34899E+00 1704 0.226E+00 0.411E-01
DAV: 2 -0.242877496865E+04 -0.66262E-02 -0.75655E-02 1941 0.302E-01 0.252E-01
DAV: 3 -0.242877461775E+04 0.35089E-03 -0.51406E-03 2220 0.660E-02 0.206E-01
DAV: 4 -0.242877428565E+04 0.33210E-03 -0.39957E-03 2256 0.478E-02 0.138E-01
DAV: 5 -0.242877432081E+04 -0.35154E-04 -0.20854E-03 2157 0.485E-02 0.118E-01
DAV: 6 -0.242877413973E+04 0.18107E-03 -0.80339E-04 2094 0.312E-02 0.271E-02
DAV: 7 -0.242877414989E+04 -0.10159E-04 -0.11473E-04 1995 0.120E-02 0.193E-02
DAV: 8 -0.242877414580E+04 0.40867E-05 -0.28952E-05 1419 0.758E-03
225 F= -.24287741E+04 E0= -.24288567E+04 d E =-.288979E-02
trial-energy change: -0.002890 1 .order -0.002918 -0.004088 -0.001748
step: 0.6328(harm= 0.6328) dis= 0.01686 next Energy= -2428.774826 (dE=-0.357E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877149197E+04 0.26579E-02 -0.19455E+00 1704 0.169E+00 0.306E-01
DAV: 2 -0.242877517091E+04 -0.36789E-02 -0.42129E-02 1941 0.225E-01 0.188E-01
DAV: 3 -0.242877497714E+04 0.19376E-03 -0.30194E-03 2247 0.495E-02 0.156E-01
DAV: 4 -0.242877479020E+04 0.18695E-03 -0.23239E-03 2283 0.359E-02 0.105E-01
DAV: 5 -0.242877480481E+04 -0.14615E-04 -0.11721E-03 2166 0.367E-02 0.868E-02
DAV: 6 -0.242877470393E+04 0.10088E-03 -0.45157E-04 2094 0.237E-02 0.200E-02
DAV: 7 -0.242877470917E+04 -0.52404E-05 -0.66603E-05 1923 0.909E-03
226 F= -.24287747E+04 E0= -.24288571E+04 d E =-.345316E-02
curvature: -9.72 expect dE=-0.102E+00 dE for cont linesearch -0.762E-05
trial: gam= 1.05932 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.521E-03 (trialstep = 0.362E+00)
search vector abs. value= 0.399E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877065956E+04 0.40444E-02 -0.39833E+00 1704 0.242E+00 0.431E-01
DAV: 2 -0.242877812861E+04 -0.74690E-02 -0.84820E-02 1923 0.319E-01 0.255E-01
DAV: 3 -0.242877777119E+04 0.35742E-03 -0.44957E-03 2229 0.627E-02 0.211E-01
DAV: 4 -0.242877756076E+04 0.21043E-03 -0.52082E-03 2355 0.507E-02 0.167E-01
DAV: 5 -0.242877741403E+04 0.14673E-03 -0.19440E-03 2148 0.506E-02 0.851E-02
DAV: 6 -0.242877733532E+04 0.78704E-04 -0.54640E-04 2067 0.290E-02 0.306E-02
DAV: 7 -0.242877733067E+04 0.46587E-05 -0.96330E-05 1995 0.116E-02
227 F= -.24287773E+04 E0= -.24288596E+04 d E =-.262150E-02
trial-energy change: -0.002621 1 .order -0.002572 -0.003591 -0.001553
step: 0.5856(harm= 0.6384) dis= 0.01704 next Energy= -2428.777821 (dE=-0.311E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877533936E+04 0.19960E-02 -0.15150E+00 1704 0.149E+00 0.269E-01
DAV: 2 -0.242877821819E+04 -0.28788E-02 -0.32561E-02 1923 0.198E-01 0.157E-01
DAV: 3 -0.242877808890E+04 0.12929E-03 -0.17399E-03 2238 0.391E-02 0.130E-01
DAV: 4 -0.242877800850E+04 0.80401E-04 -0.19433E-03 2346 0.315E-02 0.103E-01
DAV: 5 -0.242877795455E+04 0.53945E-04 -0.76329E-04 2130 0.318E-02 0.538E-02
DAV: 6 -0.242877792164E+04 0.32912E-04 -0.21576E-04 2076 0.182E-02 0.190E-02
DAV: 7 -0.242877791921E+04 0.24368E-05 -0.36961E-05 1644 0.763E-03
228 F= -.24287779E+04 E0= -.24288601E+04 d E =-.321004E-02
curvature: -12.37 expect dE=-0.127E+00 dE for cont linesearch -0.201E-04
trial: gam= 0.74285 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.805E-03 (trialstep = 0.407E+00)
search vector abs. value= 0.231E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877588750E+04 0.20341E-02 -0.29285E+00 1704 0.207E+00 0.384E-01
DAV: 2 -0.242878136758E+04 -0.54801E-02 -0.62826E-02 1932 0.277E-01 0.210E-01
DAV: 3 -0.242878098032E+04 0.38726E-03 -0.14996E-03 2076 0.467E-02 0.135E-01
DAV: 4 -0.242878095499E+04 0.25329E-04 -0.17546E-03 2112 0.466E-02 0.109E-01
DAV: 5 -0.242878079453E+04 0.16046E-03 -0.11019E-03 2094 0.354E-02 0.375E-02
DAV: 6 -0.242878079450E+04 0.31534E-07 -0.21680E-04 2022 0.162E-02 0.308E-02
DAV: 7 -0.242878078500E+04 0.94956E-05 -0.66084E-05 1527 0.890E-03
229 F= -.24287808E+04 E0= -.24288635E+04 d E =-.286580E-02
trial-energy change: -0.002866 1 .order -0.002826 -0.004407 -0.001246
step: 0.5674(harm= 0.5674) dis= 0.01276 next Energy= -2428.780991 (dE=-0.307E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878024998E+04 0.54452E-03 -0.45583E-01 1704 0.819E-01 0.155E-01
DAV: 2 -0.242878111840E+04 -0.86842E-03 -0.99185E-03 1941 0.110E-01 0.838E-02
DAV: 3 -0.242878106398E+04 0.54420E-04 -0.30999E-04 2112 0.202E-02 0.584E-02
DAV: 4 -0.242878106539E+04 -0.14090E-05 -0.51526E-04 2301 0.189E-02 0.628E-02
DAV: 5 -0.242878102912E+04 0.36261E-04 -0.37548E-04 2247 0.172E-02 0.264E-02
DAV: 6 -0.242878102462E+04 0.45070E-05 -0.69566E-05 1680 0.882E-03
230 F= -.24287810E+04 E0= -.24288640E+04 d E =-.310541E-02
curvature: -6.06 expect dE=-0.525E-01 dE for cont linesearch -0.147E-06
trial: gam= 0.98426 g(F)= 0.866E-02 g(S)= 0.000E+00 ort =-0.750E-04 (trialstep = 0.437E+00)
search vector abs. value= 0.233E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242877808092E+04 0.29482E-02 -0.33666E+00 1704 0.222E+00 0.396E-01
DAV: 2 -0.242878429338E+04 -0.62125E-02 -0.70814E-02 1914 0.292E-01 0.225E-01
DAV: 3 -0.242878392356E+04 0.36982E-03 -0.18243E-03 2112 0.522E-02 0.161E-01
DAV: 4 -0.242878399051E+04 -0.66946E-04 -0.29827E-03 2418 0.518E-02 0.182E-01
DAV: 5 -0.242878366709E+04 0.32342E-03 -0.27609E-03 2229 0.466E-02 0.538E-02
DAV: 6 -0.242878367988E+04 -0.12791E-04 -0.40562E-04 2004 0.208E-02 0.310E-02
DAV: 7 -0.242878367143E+04 0.84480E-05 -0.55981E-05 1869 0.981E-03
231 F= -.24287837E+04 E0= -.24288667E+04 d E =-.264682E-02
trial-energy change: -0.002647 1 .order -0.002625 -0.003750 -0.001500
step: 0.7277(harm= 0.7277) dis= 0.01723 next Energy= -2428.784150 (dE=-0.313E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878163171E+04 0.20482E-02 -0.14977E+00 1704 0.148E+00 0.266E-01
DAV: 2 -0.242878443689E+04 -0.28052E-02 -0.31750E-02 1914 0.196E-01 0.149E-01
DAV: 3 -0.242878427553E+04 0.16136E-03 -0.72241E-04 2103 0.346E-02 0.105E-01
DAV: 4 -0.242878431455E+04 -0.39021E-04 -0.12490E-03 2418 0.350E-02 0.119E-01
DAV: 5 -0.242878417073E+04 0.14382E-03 -0.11644E-03 2229 0.312E-02 0.375E-02
DAV: 6 -0.242878417414E+04 -0.34105E-05 -0.18716E-04 2004 0.138E-02 0.207E-02
DAV: 7 -0.242878416992E+04 0.42274E-05 -0.23730E-05 1374 0.673E-03
232 F= -.24287842E+04 E0= -.24288672E+04 d E =-.314530E-02
curvature: -9.86 expect dE=-0.110E+00 dE for cont linesearch -0.701E-08
trial: gam= 1.16803 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.129E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.329E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878194609E+04 0.22281E-02 -0.30535E+00 1704 0.211E+00 0.377E-01
DAV: 2 -0.242878759765E+04 -0.56516E-02 -0.64524E-02 1923 0.279E-01 0.214E-01
DAV: 3 -0.242878722233E+04 0.37532E-03 -0.12825E-03 2076 0.485E-02 0.142E-01
DAV: 4 -0.242878727882E+04 -0.56494E-04 -0.18453E-03 2310 0.511E-02 0.145E-01
DAV: 5 -0.242878704416E+04 0.23466E-03 -0.19131E-03 2229 0.439E-02 0.676E-02
DAV: 6 -0.242878701974E+04 0.24424E-04 -0.54241E-04 2076 0.203E-02 0.298E-02
DAV: 7 -0.242878701343E+04 0.63053E-05 -0.55179E-05 1842 0.957E-03
233 F= -.24287870E+04 E0= -.24288695E+04 d E =-.284351E-02
trial-energy change: -0.002844 1 .order -0.002848 -0.003905 -0.001791
step: 0.6473(harm= 0.6473) dis= 0.01842 next Energy= -2428.787776 (dE=-0.361E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878405544E+04 0.29643E-02 -0.21926E+00 1704 0.179E+00 0.321E-01
DAV: 2 -0.242878813771E+04 -0.40823E-02 -0.46538E-02 1923 0.237E-01 0.181E-01
DAV: 3 -0.242878786728E+04 0.27044E-03 -0.89574E-04 2076 0.417E-02 0.120E-01
DAV: 4 -0.242878789173E+04 -0.24449E-04 -0.11090E-03 2274 0.434E-02 0.116E-01
DAV: 5 -0.242878772548E+04 0.16625E-03 -0.11263E-03 2193 0.373E-02 0.530E-02
DAV: 6 -0.242878771266E+04 0.12818E-04 -0.36580E-04 2067 0.171E-02 0.263E-02
DAV: 7 -0.242878770555E+04 0.71148E-05 -0.35939E-05 1563 0.819E-03
234 F= -.24287877E+04 E0= -.24288696E+04 d E =-.353563E-02
curvature: -9.54 expect dE=-0.119E+00 dE for cont linesearch -0.153E-05
trial: gam= 1.14369 g(F)= 0.124E-01 g(S)= 0.000E+00 ort =-0.229E-03 (trialstep = 0.305E+00)
search vector abs. value= 0.442E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878546955E+04 0.22431E-02 -0.30198E+00 1704 0.210E+00 0.372E-01
DAV: 2 -0.242879109564E+04 -0.56261E-02 -0.63861E-02 1932 0.277E-01 0.214E-01
DAV: 3 -0.242879078482E+04 0.31081E-03 -0.19881E-03 2112 0.491E-02 0.157E-01
DAV: 4 -0.242879083762E+04 -0.52793E-04 -0.38878E-03 2454 0.477E-02 0.167E-01
DAV: 5 -0.242879053506E+04 0.30256E-03 -0.18034E-03 2220 0.429E-02 0.349E-02
DAV: 6 -0.242879056104E+04 -0.25977E-04 -0.28514E-04 1986 0.190E-02 0.253E-02
DAV: 7 -0.242879055504E+04 0.60005E-05 -0.40588E-05 1734 0.870E-03
235 F= -.24287906E+04 E0= -.24288722E+04 d E =-.284949E-02
trial-energy change: -0.002849 1 .order -0.002845 -0.003714 -0.001976
step: 0.6513(harm= 0.6513) dis= 0.02192 next Energy= -2428.791674 (dE=-0.397E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878513603E+04 0.54250E-02 -0.39013E+00 1704 0.239E+00 0.423E-01
DAV: 2 -0.242879239725E+04 -0.72612E-02 -0.82415E-02 1923 0.315E-01 0.242E-01
DAV: 3 -0.242879197699E+04 0.42026E-03 -0.23192E-03 2121 0.546E-02 0.172E-01
DAV: 4 -0.242879210465E+04 -0.12766E-03 -0.52399E-03 2454 0.549E-02 0.195E-01
DAV: 5 -0.242879167137E+04 0.43328E-03 -0.24889E-03 2292 0.484E-02 0.399E-02
DAV: 6 -0.242879171049E+04 -0.39118E-04 -0.34309E-04 1995 0.215E-02 0.298E-02
DAV: 7 -0.242879170274E+04 0.77435E-05 -0.54084E-05 1977 0.979E-03
236 F= -.24287917E+04 E0= -.24288731E+04 d E =-.399720E-02
curvature: -11.80 expect dE=-0.164E+00 dE for cont linesearch -0.952E-08
trial: gam= 1.00700 g(F)= 0.139E-01 g(S)= 0.000E+00 ort = 0.189E-04 (trialstep = 0.358E+00)
search vector abs. value= 0.462E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878790527E+04 0.38052E-02 -0.43711E+00 1704 0.253E+00 0.462E-01
DAV: 2 -0.242879615914E+04 -0.82539E-02 -0.94002E-02 1941 0.337E-01 0.264E-01
DAV: 3 -0.242879576880E+04 0.39035E-03 -0.46721E-03 2202 0.660E-02 0.214E-01
DAV: 4 -0.242879559850E+04 0.17030E-03 -0.58854E-03 2364 0.540E-02 0.177E-01
DAV: 5 -0.242879538477E+04 0.21373E-03 -0.24038E-03 2175 0.517E-02 0.797E-02
DAV: 6 -0.242879532694E+04 0.57821E-04 -0.56441E-04 2076 0.288E-02 0.325E-02
DAV: 7 -0.242879532031E+04 0.66296E-05 -0.10824E-04 1995 0.123E-02 0.220E-02
DAV: 8 -0.242879531402E+04 0.62939E-05 -0.34574E-05 1527 0.828E-03
237 F= -.24287953E+04 E0= -.24288772E+04 d E =-.361128E-02
trial-energy change: -0.003611 1 .order -0.003614 -0.004965 -0.002263
step: 0.6575(harm= 0.6575) dis= 0.02371 next Energy= -2428.796264 (dE=-0.456E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879101513E+04 0.43052E-02 -0.30654E+00 1704 0.212E+00 0.386E-01
DAV: 2 -0.242879677705E+04 -0.57619E-02 -0.65743E-02 1950 0.282E-01 0.221E-01
DAV: 3 -0.242879649848E+04 0.27856E-03 -0.32620E-03 2193 0.556E-02 0.179E-01
DAV: 4 -0.242879638013E+04 0.11835E-03 -0.41544E-03 2382 0.458E-02 0.151E-01
DAV: 5 -0.242879620630E+04 0.17383E-03 -0.16982E-03 2166 0.439E-02 0.616E-02
DAV: 6 -0.242879617641E+04 0.29886E-04 -0.39229E-04 2085 0.239E-02 0.274E-02
DAV: 7 -0.242879617049E+04 0.59206E-05 -0.73022E-05 1932 0.103E-02
238 F= -.24287962E+04 E0= -.24288787E+04 d E =-.446775E-02
curvature: -10.94 expect dE=-0.171E+00 dE for cont linesearch -0.483E-05
trial: gam= 1.20062 g(F)= 0.156E-01 g(S)= 0.000E+00 ort =-0.451E-03 (trialstep = 0.284E+00)
search vector abs. value= 0.680E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879274746E+04 0.34290E-02 -0.40318E+00 1704 0.243E+00 0.436E-01
DAV: 2 -0.242880034363E+04 -0.75962E-02 -0.85555E-02 1914 0.321E-01 0.250E-01
DAV: 3 -0.242879992274E+04 0.42089E-03 -0.27645E-03 2103 0.582E-02 0.178E-01
DAV: 4 -0.242879981579E+04 0.10695E-03 -0.31322E-03 2328 0.499E-02 0.147E-01
DAV: 5 -0.242879965351E+04 0.16228E-03 -0.22697E-03 2157 0.460E-02 0.720E-02
DAV: 6 -0.242879962026E+04 0.33250E-04 -0.54995E-04 2058 0.224E-02 0.316E-02
DAV: 7 -0.242879961376E+04 0.64976E-05 -0.71599E-05 1842 0.109E-02
239 F= -.24287996E+04 E0= -.24288819E+04 d E =-.344327E-02
trial-energy change: -0.003443 1 .order -0.003419 -0.004276 -0.002561
step: 0.7068(harm= 0.7068) dis= 0.03152 next Energy= -2428.801500 (dE=-0.533E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878617301E+04 0.13447E-01 -0.89799E+00 1704 0.363E+00 0.648E-01
DAV: 2 -0.242880304070E+04 -0.16868E-01 -0.19018E-01 1914 0.479E-01 0.372E-01
DAV: 3 -0.242880206755E+04 0.97315E-03 -0.58484E-03 2094 0.857E-02 0.262E-01
DAV: 4 -0.242880186926E+04 0.19829E-03 -0.68324E-03 2328 0.750E-02 0.221E-01
DAV: 5 -0.242880144578E+04 0.42348E-03 -0.49017E-03 2166 0.686E-02 0.971E-02
DAV: 6 -0.242880140532E+04 0.40465E-04 -0.11546E-03 2040 0.324E-02 0.484E-02
DAV: 7 -0.242880138469E+04 0.20625E-04 -0.15051E-04 1959 0.160E-02 0.285E-02
DAV: 8 -0.242880137825E+04 0.64383E-05 -0.70344E-05 1995 0.107E-02
240 F= -.24288014E+04 E0= -.24288831E+04 d E =-.520776E-02
curvature: -15.94 expect dE=-0.320E+00 dE for cont linesearch -0.319E-06
trial: gam= 1.18371 g(F)= 0.201E-01 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.257E+00)
search vector abs. value= 0.973E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879744237E+04 0.39423E-02 -0.46863E+00 1704 0.262E+00 0.465E-01
DAV: 2 -0.242880615069E+04 -0.87083E-02 -0.98242E-02 1914 0.344E-01 0.264E-01
DAV: 3 -0.242880561445E+04 0.53624E-03 -0.21140E-03 2085 0.572E-02 0.175E-01
DAV: 4 -0.242880562407E+04 -0.96225E-05 -0.29401E-03 2283 0.561E-02 0.154E-01
DAV: 5 -0.242880532783E+04 0.29624E-03 -0.20494E-03 2130 0.467E-02 0.419E-02
DAV: 6 -0.242880534157E+04 -0.13736E-04 -0.37629E-04 2013 0.199E-02 0.349E-02
DAV: 7 -0.242880532784E+04 0.13726E-04 -0.68909E-05 1806 0.100E-02 0.216E-02
DAV: 8 -0.242880532282E+04 0.50211E-05 -0.34499E-05 1464 0.732E-03
241 F= -.24288053E+04 E0= -.24288865E+04 d E =-.394457E-02
trial-energy change: -0.003945 1 .order -0.004057 -0.005135 -0.002979
step: 0.6133(harm= 0.6133) dis= 0.03338 next Energy= -2428.807494 (dE=-0.612E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242879242193E+04 0.12906E-01 -0.89536E+00 1704 0.362E+00 0.641E-01
DAV: 2 -0.242880902825E+04 -0.16606E-01 -0.18778E-01 1905 0.476E-01 0.365E-01
DAV: 3 -0.242880798348E+04 0.10448E-02 -0.41694E-03 2085 0.796E-02 0.243E-01
DAV: 4 -0.242880798067E+04 0.28075E-05 -0.57242E-03 2274 0.777E-02 0.213E-01
DAV: 5 -0.242880742171E+04 0.55897E-03 -0.39473E-03 2139 0.648E-02 0.589E-02
DAV: 6 -0.242880744330E+04 -0.21591E-04 -0.72919E-04 2013 0.277E-02 0.480E-02
DAV: 7 -0.242880741795E+04 0.25345E-04 -0.13519E-04 2049 0.140E-02 0.303E-02
DAV: 8 -0.242880740858E+04 0.93685E-05 -0.72537E-05 1923 0.101E-02
242 F= -.24288074E+04 E0= -.24288877E+04 d E =-.603033E-02
curvature: -14.96 expect dE=-0.318E+00 dE for cont linesearch -0.590E-05
trial: gam= 0.97403 g(F)= 0.212E-01 g(S)= 0.000E+00 ort = 0.620E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.946E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880034345E+04 0.70745E-02 -0.72669E+00 1704 0.326E+00 0.580E-01
DAV: 2 -0.242881391970E+04 -0.13576E-01 -0.15362E-01 1905 0.430E-01 0.333E-01
DAV: 3 -0.242881309806E+04 0.82164E-03 -0.36566E-03 2085 0.744E-02 0.223E-01
DAV: 4 -0.242881307964E+04 0.18423E-04 -0.48038E-03 2283 0.693E-02 0.193E-01
DAV: 5 -0.242881265152E+04 0.42812E-03 -0.34010E-03 2148 0.590E-02 0.573E-02
DAV: 6 -0.242881266820E+04 -0.16688E-04 -0.66553E-04 2013 0.261E-02 0.462E-02
DAV: 7 -0.242881264781E+04 0.20397E-04 -0.12591E-04 1995 0.129E-02 0.280E-02
DAV: 8 -0.242881264127E+04 0.65378E-05 -0.59066E-05 1833 0.943E-03
243 F= -.24288126E+04 E0= -.24288937E+04 d E =-.523268E-02
trial-energy change: -0.005233 1 .order -0.005319 -0.007176 -0.003461
step: 0.7871(harm= 0.6348) dis= 0.04334 next Energy= -2428.814822 (dE=-0.741E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242878974993E+04 0.22898E-01 -0.14146E+01 1704 0.455E+00 0.809E-01
DAV: 2 -0.242881613829E+04 -0.26388E-01 -0.29930E-01 1905 0.601E-01 0.464E-01
DAV: 3 -0.242881451400E+04 0.16243E-02 -0.71938E-03 2085 0.106E-01 0.311E-01
DAV: 4 -0.242881439553E+04 0.11846E-03 -0.81388E-03 2184 0.968E-02 0.261E-01
DAV: 5 -0.242881356812E+04 0.82741E-03 -0.55350E-03 2094 0.835E-02 0.665E-02
DAV: 6 -0.242881360078E+04 -0.32659E-04 -0.10397E-03 2004 0.357E-02 0.578E-02
DAV: 7 -0.242881356951E+04 0.31274E-04 -0.21440E-04 2058 0.175E-02 0.389E-02
DAV: 8 -0.242881355471E+04 0.14798E-04 -0.13817E-04 2094 0.126E-02 0.263E-02
DAV: 9 -0.242881354273E+04 0.11977E-04 -0.45981E-05 1527 0.836E-03 0.128E-02
DAV: 10 -0.242881353532E+04 0.74124E-05 -0.12528E-05 1437 0.856E-03
244 F= -.24288135E+04 E0= -.24288962E+04 d E =-.612674E-02
curvature: -10.34 expect dE=-0.352E+00 dE for cont linesearch -0.425E-03
ZBRENT: interpolating
opt : 0.6166 next Energy= -2428.814066 (dE=-0.666E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881080119E+04 0.27415E-02 -0.19549E+00 1704 0.169E+00 0.301E-01
DAV: 2 -0.242881443289E+04 -0.36317E-02 -0.41200E-02 1914 0.223E-01 0.173E-01
DAV: 3 -0.242881421285E+04 0.22004E-03 -0.94675E-04 2085 0.388E-02 0.116E-01
DAV: 4 -0.242881419905E+04 0.13805E-04 -0.12428E-03 2175 0.357E-02 0.946E-02
DAV: 5 -0.242881408746E+04 0.11158E-03 -0.75035E-04 2058 0.299E-02 0.228E-02
DAV: 6 -0.242881409234E+04 -0.48770E-05 -0.12558E-04 1995 0.125E-02 0.197E-02
DAV: 7 -0.242881408864E+04 0.37006E-05 -0.21068E-05 1086 0.627E-03
245 F= -.24288141E+04 E0= -.24288965E+04 d E =-.668005E-02
curvature: -12.93 expect dE=-0.253E+00 dE for cont linesearch -0.190E-08
trial: gam= 1.01097 g(F)= 0.196E-01 g(S)= 0.000E+00 ort =-0.118E-04 (trialstep = 0.370E+00)
search vector abs. value= 0.986E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880353897E+04 0.10553E-01 -0.95458E+00 1704 0.374E+00 0.659E-01
DAV: 2 -0.242882114145E+04 -0.17602E-01 -0.19919E-01 1914 0.491E-01 0.378E-01
DAV: 3 -0.242882007702E+04 0.10644E-02 -0.41379E-03 2085 0.827E-02 0.253E-01
DAV: 4 -0.242882016559E+04 -0.88569E-04 -0.52972E-03 2184 0.843E-02 0.229E-01
DAV: 5 -0.242881956868E+04 0.59691E-03 -0.46772E-03 2157 0.741E-02 0.107E-01
DAV: 6 -0.242881950674E+04 0.61943E-04 -0.15106E-03 2058 0.329E-02 0.504E-02
DAV: 7 -0.242881948989E+04 0.16846E-04 -0.14014E-04 2004 0.152E-02 0.318E-02
DAV: 8 -0.242881948275E+04 0.71389E-05 -0.70076E-05 1905 0.109E-02
246 F= -.24288195E+04 E0= -.24289015E+04 d E =-.539411E-02
trial-energy change: -0.005394 1 .order -0.005533 -0.007257 -0.003808
step: 0.7794(harm= 0.7794) dis= 0.04496 next Energy= -2428.821724 (dE=-0.764E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880151077E+04 0.17979E-01 -0.11651E+01 1704 0.413E+00 0.733E-01
DAV: 2 -0.242882329015E+04 -0.21779E-01 -0.24502E-01 1905 0.544E-01 0.419E-01
DAV: 3 -0.242882210016E+04 0.11900E-02 -0.57063E-03 2085 0.945E-02 0.288E-01
DAV: 4 -0.242882224184E+04 -0.14167E-03 -0.83626E-03 2310 0.952E-02 0.285E-01
DAV: 5 -0.242882155507E+04 0.68677E-03 -0.92355E-03 2247 0.863E-02 0.154E-01
DAV: 6 -0.242882135805E+04 0.19702E-03 -0.23348E-03 2085 0.412E-02 0.561E-02
DAV: 7 -0.242882134742E+04 0.10629E-04 -0.22434E-04 1995 0.189E-02 0.356E-02
DAV: 8 -0.242882133874E+04 0.86765E-05 -0.89512E-05 1986 0.124E-02
247 F= -.24288213E+04 E0= -.24289029E+04 d E =-.725010E-02
curvature: -19.61 expect dE=-0.614E+00 dE for cont linesearch -0.412E-06
trial: gam= 1.54624 g(F)= 0.313E-01 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.187E+00)
search vector abs. value= 0.239E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242881627154E+04 0.50759E-02 -0.58454E+00 1704 0.293E+00 0.511E-01
DAV: 2 -0.242882712979E+04 -0.10858E-01 -0.12184E-01 1887 0.383E-01 0.291E-01
DAV: 3 -0.242882649266E+04 0.63713E-03 -0.20433E-03 2067 0.582E-02 0.185E-01
DAV: 4 -0.242882675964E+04 -0.26698E-03 -0.47615E-03 2265 0.728E-02 0.223E-01
DAV: 5 -0.242882621085E+04 0.54878E-03 -0.43301E-03 2328 0.516E-02 0.573E-02
DAV: 6 -0.242882625154E+04 -0.40684E-04 -0.41396E-04 2004 0.202E-02 0.363E-02
DAV: 7 -0.242882624013E+04 0.11408E-04 -0.85417E-05 1959 0.116E-02 0.222E-02
DAV: 8 -0.242882623486E+04 0.52679E-05 -0.33195E-05 1527 0.756E-03
248 F= -.24288262E+04 E0= -.24289072E+04 d E =-.489612E-02
trial-energy change: -0.004896 1 .order -0.005023 -0.005805 -0.004240
step: 0.6925(harm= 0.6925) dis= 0.06363 next Energy= -2428.832106 (dE=-0.108E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242875909185E+04 0.67148E-01 -0.42907E+01 1704 0.793E+00 0.138E+00
DAV: 2 -0.242883862044E+04 -0.79529E-01 -0.89598E-01 1887 0.104E+00 0.790E-01
DAV: 3 -0.242883371128E+04 0.49092E-02 -0.15041E-02 2076 0.160E-01 0.503E-01
DAV: 4 -0.242883526672E+04 -0.15554E-02 -0.26629E-02 2265 0.196E-01 0.593E-01
DAV: 5 -0.242883168706E+04 0.35797E-02 -0.32416E-02 2310 0.138E-01 0.189E-01
DAV: 6 -0.242883179320E+04 -0.10614E-03 -0.34792E-03 2013 0.574E-02 0.107E-01
DAV: 7 -0.242883169813E+04 0.95072E-04 -0.65466E-04 2022 0.334E-02 0.633E-02
DAV: 8 -0.242883165845E+04 0.39684E-04 -0.29976E-04 2058 0.224E-02 0.314E-02
DAV: 9 -0.242883164573E+04 0.12717E-04 -0.77842E-05 1995 0.123E-02 0.185E-02
DAV: 10 -0.242883163494E+04 0.10791E-04 -0.31046E-05 1572 0.104E-02 0.110E-02
DAV: 11 -0.242883162998E+04 0.49545E-05 -0.22671E-05 1536 0.765E-03
249 F= -.24288316E+04 E0= -.24289107E+04 d E =-.102912E-01
curvature: -26.59 expect dE=-0.114E+01 dE for cont linesearch -0.153E-04
trial: gam= 1.28033 g(F)= 0.427E-01 g(S)= 0.000E+00 ort =-0.117E-02 (trialstep = 0.174E+00)
search vector abs. value= 0.395E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882406169E+04 0.75732E-02 -0.82799E+00 1704 0.348E+00 0.602E-01
DAV: 2 -0.242883926219E+04 -0.15200E-01 -0.17174E-01 1914 0.454E-01 0.351E-01
DAV: 3 -0.242883840683E+04 0.85536E-03 -0.43825E-03 2076 0.741E-02 0.239E-01
DAV: 4 -0.242883865817E+04 -0.25135E-03 -0.10960E-02 2400 0.789E-02 0.258E-01
DAV: 5 -0.242883790332E+04 0.75485E-03 -0.59546E-03 2292 0.662E-02 0.633E-02
DAV: 6 -0.242883795879E+04 -0.55468E-04 -0.65112E-04 1995 0.288E-02 0.430E-02
DAV: 7 -0.242883794209E+04 0.16692E-04 -0.10141E-04 1977 0.131E-02 0.274E-02
DAV: 8 -0.242883793619E+04 0.59048E-05 -0.47710E-05 1833 0.876E-03
250 F= -.24288379E+04 E0= -.24289175E+04 d E =-.630621E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.006306 1 .order -0.006369 -0.007166 -0.005571
step: 0.6953(harm= 0.7811) dis= 0.08059 next Energy= -2428.847729 (dE=-0.161E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242871937756E+04 0.11856E+00 -0.74482E+01 1704 0.104E+01 0.182E+00
DAV: 2 -0.242885794603E+04 -0.13857E+00 -0.15651E+00 1914 0.137E+00 0.105E+00
DAV: 3 -0.242885000576E+04 0.79403E-02 -0.40060E-02 2076 0.223E-01 0.713E-01
DAV: 4 -0.242885168625E+04 -0.16805E-02 -0.10018E-01 2382 0.239E-01 0.673E-01
DAV: 5 -0.242884560426E+04 0.60820E-02 -0.33051E-02 2238 0.184E-01 0.175E-01
DAV: 6 -0.242884596766E+04 -0.36340E-03 -0.55408E-03 2031 0.827E-02 0.126E-01
DAV: 7 -0.242884585981E+04 0.10785E-03 -0.10317E-03 2022 0.388E-02 0.786E-02
DAV: 8 -0.242884581340E+04 0.46408E-04 -0.30543E-04 2040 0.217E-02 0.445E-02
DAV: 9 -0.242884579422E+04 0.19179E-04 -0.12691E-04 2031 0.145E-02 0.253E-02
DAV: 10 -0.242884578569E+04 0.85348E-05 -0.73677E-05 1689 0.114E-02
251 F= -.24288458E+04 E0= -.24289276E+04 d E =-.141557E-01
curvature: -36.72 expect dE=-0.203E+01 dE for cont linesearch -0.742E-04
trial: gam= 1.11761 g(F)= 0.554E-01 g(S)= 0.000E+00 ort =-0.283E-02 (trialstep = 0.220E+00)
search vector abs. value= 0.499E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882690414E+04 0.18890E-01 -0.16728E+01 1704 0.495E+00 0.867E-01
DAV: 2 -0.242885795232E+04 -0.31048E-01 -0.35099E-01 1914 0.649E-01 0.509E-01
DAV: 3 -0.242885633878E+04 0.16135E-02 -0.13083E-02 2139 0.115E-01 0.374E-01
DAV: 4 -0.242885622115E+04 0.11762E-03 -0.22448E-02 2427 0.104E-01 0.337E-01
DAV: 5 -0.242885521181E+04 0.10093E-02 -0.10080E-02 2220 0.954E-02 0.120E-01
DAV: 6 -0.242885516949E+04 0.42327E-04 -0.18155E-03 2040 0.481E-02 0.630E-02
DAV: 7 -0.242885513414E+04 0.35349E-04 -0.27031E-04 1968 0.204E-02 0.402E-02
DAV: 8 -0.242885512174E+04 0.12395E-04 -0.11827E-04 2022 0.138E-02 0.213E-02
DAV: 9 -0.242885511853E+04 0.32099E-05 -0.26322E-05 1347 0.637E-03
252 F= -.24288551E+04 E0= -.24289375E+04 d E =-.933284E-02
trial-energy change: -0.009333 1 .order -0.009281 -0.011522 -0.007040
step: 0.5179(harm= 0.5668) dis= 0.06394 next Energy= -2428.859995 (dE=-0.142E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242880924142E+04 0.45880E-01 -0.30419E+01 1704 0.667E+00 0.117E+00
DAV: 2 -0.242886583831E+04 -0.56597E-01 -0.63952E-01 1914 0.875E-01 0.684E-01
DAV: 3 -0.242886279921E+04 0.30391E-02 -0.22646E-02 2130 0.153E-01 0.493E-01
DAV: 4 -0.242886270995E+04 0.89258E-04 -0.40379E-02 2418 0.141E-01 0.444E-01
DAV: 5 -0.242886081316E+04 0.18968E-02 -0.17549E-02 2220 0.125E-01 0.148E-01
DAV: 6 -0.242886080978E+04 0.33812E-05 -0.31658E-03 2040 0.621E-02 0.880E-02
DAV: 7 -0.242886073343E+04 0.76348E-04 -0.49495E-04 1968 0.272E-02 0.537E-02
DAV: 8 -0.242886071393E+04 0.19497E-04 -0.21577E-04 2040 0.184E-02 0.282E-02
DAV: 9 -0.242886070920E+04 0.47294E-05 -0.44898E-05 1626 0.825E-03
253 F= -.24288607E+04 E0= -.24289435E+04 d E =-.149235E-01
curvature: -26.52 expect dE=-0.104E+01 dE for cont linesearch -0.969E-04
trial: gam= 0.46869 g(F)= 0.393E-01 g(S)= 0.000E+00 ort = 0.427E-02 (trialstep = 0.280E+00)
search vector abs. value= 0.114E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885849439E+04 0.22195E-02 -0.62234E+00 1704 0.303E+00 0.568E-01
DAV: 2 -0.242887027265E+04 -0.11778E-01 -0.13412E-01 1968 0.405E-01 0.312E-01
DAV: 3 -0.242886951977E+04 0.75288E-03 -0.31880E-03 2085 0.725E-02 0.205E-01
DAV: 4 -0.242886958854E+04 -0.68772E-04 -0.51495E-03 2175 0.715E-02 0.183E-01
DAV: 5 -0.242886920706E+04 0.38148E-03 -0.38646E-03 2220 0.605E-02 0.947E-02
DAV: 6 -0.242886914025E+04 0.66810E-04 -0.12083E-03 2130 0.293E-02 0.419E-02
DAV: 7 -0.242886912792E+04 0.12331E-04 -0.12753E-04 2031 0.144E-02 0.258E-02
DAV: 8 -0.242886912077E+04 0.71456E-05 -0.53936E-05 1959 0.101E-02
254 F= -.24288691E+04 E0= -.24289506E+04 d E =-.841157E-02
trial-energy change: -0.008412 1 .order -0.008454 -0.011570 -0.005339
step: 0.5405(harm= 0.5199) dis= 0.02939 next Energy= -2428.871571 (dE=-0.109E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886203506E+04 0.70929E-02 -0.53852E+00 1704 0.282E+00 0.529E-01
DAV: 2 -0.242887219715E+04 -0.10162E-01 -0.11580E-01 1968 0.377E-01 0.289E-01
DAV: 3 -0.242887154213E+04 0.65502E-03 -0.28022E-03 2076 0.678E-02 0.191E-01
DAV: 4 -0.242887164732E+04 -0.10520E-03 -0.51277E-03 2283 0.695E-02 0.193E-01
DAV: 5 -0.242887123932E+04 0.40800E-03 -0.43789E-03 2247 0.584E-02 0.923E-02
DAV: 6 -0.242887117577E+04 0.63550E-04 -0.10815E-03 2067 0.287E-02 0.395E-02
DAV: 7 -0.242887116197E+04 0.13799E-04 -0.12408E-04 2031 0.148E-02 0.247E-02
DAV: 8 -0.242887115009E+04 0.11886E-04 -0.45462E-05 1977 0.107E-02 0.133E-02
DAV: 9 -0.242887114341E+04 0.66798E-05 -0.13632E-05 1401 0.724E-03
255 F= -.24288711E+04 E0= -.24289509E+04 d E =-.104342E-01
curvature: -7.11 expect dE=-0.186E+00 dE for cont linesearch -0.385E-04
trial: gam= 0.85111 g(F)= 0.261E-01 g(S)= 0.000E+00 ort =-0.248E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.847E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886684305E+04 0.43070E-02 -0.62613E+00 1704 0.303E+00 0.548E-01
DAV: 2 -0.242887852727E+04 -0.11684E-01 -0.13165E-01 1950 0.399E-01 0.311E-01
DAV: 3 -0.242887787789E+04 0.64939E-03 -0.32034E-03 2085 0.701E-02 0.209E-01
DAV: 4 -0.242887796178E+04 -0.83889E-04 -0.51048E-03 2211 0.695E-02 0.189E-01
DAV: 5 -0.242887762675E+04 0.33503E-03 -0.41767E-03 2184 0.608E-02 0.102E-01
DAV: 6 -0.242887753731E+04 0.89437E-04 -0.12084E-03 2121 0.291E-02 0.410E-02
DAV: 7 -0.242887752889E+04 0.84235E-05 -0.11399E-04 2004 0.140E-02 0.260E-02
DAV: 8 -0.242887752464E+04 0.42478E-05 -0.51992E-05 1860 0.911E-03
256 F= -.24288775E+04 E0= -.24289571E+04 d E =-.638123E-02
trial-energy change: -0.006381 1 .order -0.006442 -0.007962 -0.004923
step: 0.8701(harm= 0.8701) dis= 0.04494 next Energy= -2428.881574 (dE=-0.104E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885261817E+04 0.24911E-01 -0.16422E+01 1704 0.491E+00 0.891E-01
DAV: 2 -0.242888339632E+04 -0.30778E-01 -0.34688E-01 1950 0.647E-01 0.503E-01
DAV: 3 -0.242888167697E+04 0.17194E-02 -0.92817E-03 2085 0.114E-01 0.339E-01
DAV: 4 -0.242888193733E+04 -0.26037E-03 -0.17192E-02 2247 0.113E-01 0.309E-01
DAV: 5 -0.242888111194E+04 0.82539E-03 -0.12172E-02 2238 0.987E-02 0.175E-01
DAV: 6 -0.242888079410E+04 0.31784E-03 -0.31905E-03 2112 0.486E-02 0.668E-02
DAV: 7 -0.242888077466E+04 0.19447E-04 -0.35039E-04 2022 0.245E-02 0.413E-02
DAV: 8 -0.242888076452E+04 0.10142E-04 -0.12466E-04 2031 0.141E-02 0.209E-02
DAV: 9 -0.242888076154E+04 0.29732E-05 -0.27582E-05 1392 0.769E-03
257 F= -.24288808E+04 E0= -.24289607E+04 d E =-.961813E-02
curvature: -15.37 expect dE=-0.611E+00 dE for cont linesearch -0.171E-03
trial: gam= 1.33348 g(F)= 0.398E-01 g(S)= 0.000E+00 ort =-0.307E-02 (trialstep = 0.242E+00)
search vector abs. value= 0.154E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887715407E+04 0.36104E-02 -0.60336E+00 1704 0.298E+00 0.538E-01
DAV: 2 -0.242888846503E+04 -0.11311E-01 -0.12794E-01 1968 0.393E-01 0.305E-01
DAV: 3 -0.242888777500E+04 0.69002E-03 -0.28456E-03 2067 0.650E-02 0.198E-01
DAV: 4 -0.242888783192E+04 -0.56915E-04 -0.53838E-03 2274 0.682E-02 0.177E-01
DAV: 5 -0.242888749619E+04 0.33573E-03 -0.36730E-03 2283 0.500E-02 0.616E-02
DAV: 6 -0.242888749657E+04 -0.37956E-06 -0.51246E-04 2004 0.218E-02 0.400E-02
DAV: 7 -0.242888748285E+04 0.13723E-04 -0.99733E-05 1959 0.126E-02 0.244E-02
DAV: 8 -0.242888747862E+04 0.42303E-05 -0.40618E-05 1806 0.835E-03
258 F= -.24288875E+04 E0= -.24289681E+04 d E =-.671708E-02
trial-energy change: -0.006717 1 .order -0.006730 -0.008639 -0.004821
step: 0.5480(harm= 0.5480) dis= 0.03497 next Energy= -2428.890535 (dE=-0.977E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887392234E+04 0.13561E-01 -0.96074E+00 1704 0.376E+00 0.680E-01
DAV: 2 -0.242889192666E+04 -0.18004E-01 -0.20369E-01 1959 0.496E-01 0.384E-01
DAV: 3 -0.242889080789E+04 0.11188E-02 -0.40925E-03 2067 0.809E-02 0.245E-01
DAV: 4 -0.242889080582E+04 0.20625E-05 -0.72512E-03 2193 0.880E-02 0.193E-01
DAV: 5 -0.242889038569E+04 0.42013E-03 -0.48621E-03 2265 0.593E-02 0.720E-02
DAV: 6 -0.242889038133E+04 0.43586E-05 -0.64828E-04 2013 0.250E-02 0.499E-02
DAV: 7 -0.242889036021E+04 0.21123E-04 -0.15786E-04 2031 0.153E-02 0.306E-02
DAV: 8 -0.242889035241E+04 0.78004E-05 -0.62757E-05 1950 0.104E-02
259 F= -.24288904E+04 E0= -.24289719E+04 d E =-.959087E-02
curvature: -11.81 expect dE=-0.314E+00 dE for cont linesearch -0.205E-07
trial: gam= 0.50367 g(F)= 0.266E-01 g(S)= 0.000E+00 ort =-0.517E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.417E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889135590E+04 -0.99570E-03 -0.26692E+00 1704 0.199E+00 0.387E-01
DAV: 2 -0.242889652884E+04 -0.51729E-02 -0.59272E-02 2004 0.270E-01 0.207E-01
DAV: 3 -0.242889615831E+04 0.37053E-03 -0.12044E-03 2076 0.478E-02 0.132E-01
DAV: 4 -0.242889620714E+04 -0.48827E-04 -0.20723E-03 2175 0.496E-02 0.125E-01
DAV: 5 -0.242889601678E+04 0.19036E-03 -0.17350E-03 2247 0.382E-02 0.479E-02
DAV: 6 -0.242889601152E+04 0.52574E-05 -0.34001E-04 2031 0.170E-02 0.287E-02
DAV: 7 -0.242889600414E+04 0.73867E-05 -0.64599E-05 1833 0.992E-03
260 F= -.24288960E+04 E0= -.24289769E+04 d E =-.565173E-02
trial-energy change: -0.005652 1 .order -0.005678 -0.008056 -0.003300
step: 0.5139(harm= 0.5139) dis= 0.01588 next Energy= -2428.897176 (dE=-0.682E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889489054E+04 0.11210E-02 -0.12856E+00 1704 0.138E+00 0.271E-01
DAV: 2 -0.242889739210E+04 -0.25016E-02 -0.28663E-02 2004 0.188E-01 0.143E-01
DAV: 3 -0.242889720505E+04 0.18706E-03 -0.52846E-04 2076 0.332E-02 0.896E-02
DAV: 4 -0.242889718424E+04 0.20802E-04 -0.63032E-04 2067 0.356E-02 0.615E-02
DAV: 5 -0.242889713391E+04 0.50332E-04 -0.36446E-04 2139 0.230E-02 0.297E-02
DAV: 6 -0.242889712788E+04 0.60366E-05 -0.99944E-05 1950 0.104E-02
261 F= -.24288971E+04 E0= -.24289773E+04 d E =-.677547E-02
curvature: -4.03 expect dE=-0.612E-01 dE for cont linesearch -0.235E-06
trial: gam= 0.60659 g(F)= 0.152E-01 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889862325E+04 -0.14893E-02 -0.13844E+00 1704 0.143E+00 0.284E-01
DAV: 2 -0.242890138183E+04 -0.27586E-02 -0.31615E-02 1977 0.196E-01 0.154E-01
DAV: 3 -0.242890125300E+04 0.12883E-03 -0.16624E-03 2157 0.409E-02 0.120E-01
DAV: 4 -0.242890120681E+04 0.46189E-04 -0.20027E-03 2337 0.338E-02 0.996E-02
DAV: 5 -0.242890113969E+04 0.67119E-04 -0.93760E-04 2166 0.309E-02 0.406E-02
DAV: 6 -0.242890112879E+04 0.10904E-04 -0.19309E-04 2040 0.155E-02 0.204E-02
DAV: 7 -0.242890112504E+04 0.37506E-05 -0.33995E-05 1563 0.799E-03
262 F= -.24289011E+04 E0= -.24289814E+04 d E =-.399716E-02
trial-energy change: -0.003997 1 .order -0.003981 -0.005210 -0.002752
step: 0.7323(harm= 0.7323) dis= 0.01597 next Energy= -2428.902649 (dE=-0.552E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889949404E+04 0.16347E-02 -0.17350E+00 1704 0.160E+00 0.315E-01
DAV: 2 -0.242890294200E+04 -0.34480E-02 -0.39351E-02 1977 0.219E-01 0.170E-01
DAV: 3 -0.242890275440E+04 0.18760E-03 -0.16395E-03 2094 0.433E-02 0.124E-01
DAV: 4 -0.242890274104E+04 0.13366E-04 -0.23983E-03 2355 0.381E-02 0.115E-01
DAV: 5 -0.242890263280E+04 0.10824E-03 -0.12906E-03 2220 0.342E-02 0.456E-02
DAV: 6 -0.242890262183E+04 0.10965E-04 -0.23585E-04 2031 0.170E-02 0.229E-02
DAV: 7 -0.242890261693E+04 0.49021E-05 -0.43853E-05 1770 0.902E-03
263 F= -.24289026E+04 E0= -.24289833E+04 d E =-.548906E-02
curvature: -4.09 expect dE=-0.625E-01 dE for cont linesearch -0.159E-05
trial: gam= 1.00375 g(F)= 0.153E-01 g(S)= 0.000E+00 ort =-0.256E-03 (trialstep = 0.386E+00)
search vector abs. value= 0.184E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890328065E+04 -0.65881E-03 -0.19887E+00 1704 0.171E+00 0.327E-01
DAV: 2 -0.242890718159E+04 -0.39009E-02 -0.44892E-02 2013 0.233E-01 0.177E-01
DAV: 3 -0.242890693763E+04 0.24396E-03 -0.14718E-03 2094 0.455E-02 0.119E-01
DAV: 4 -0.242890691269E+04 0.24942E-04 -0.17133E-03 2184 0.408E-02 0.976E-02
DAV: 5 -0.242890684150E+04 0.71184E-04 -0.13875E-03 2220 0.348E-02 0.638E-02
DAV: 6 -0.242890680540E+04 0.36097E-04 -0.43229E-04 2148 0.182E-02 0.263E-02
DAV: 7 -0.242890680122E+04 0.41847E-05 -0.48316E-05 1752 0.923E-03
264 F= -.24289068E+04 E0= -.24289881E+04 d E =-.418429E-02
trial-energy change: -0.004184 1 .order -0.004186 -0.005803 -0.002569
step: 0.6927(harm= 0.6927) dis= 0.01165 next Energy= -2428.907824 (dE=-0.521E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890558721E+04 0.12182E-02 -0.12552E+00 1704 0.136E+00 0.262E-01
DAV: 2 -0.242890806648E+04 -0.24793E-02 -0.28502E-02 2013 0.186E-01 0.142E-01
DAV: 3 -0.242890791356E+04 0.15293E-03 -0.95661E-04 2103 0.371E-02 0.957E-02
DAV: 4 -0.242890788473E+04 0.28824E-04 -0.96225E-04 2157 0.323E-02 0.756E-02
DAV: 5 -0.242890784187E+04 0.42863E-04 -0.80331E-04 2184 0.284E-02 0.516E-02
DAV: 6 -0.242890781749E+04 0.24381E-04 -0.29798E-04 2193 0.149E-02 0.219E-02
DAV: 7 -0.242890781378E+04 0.37129E-05 -0.30575E-05 1482 0.753E-03
265 F= -.24289078E+04 E0= -.24289897E+04 d E =-.519684E-02
curvature: -4.25 expect dE=-0.675E-01 dE for cont linesearch -0.935E-07
trial: gam= 0.99219 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.637E-04 (trialstep = 0.418E+00)
search vector abs. value= 0.197E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890802758E+04 -0.21009E-03 -0.25154E+00 1704 0.193E+00 0.370E-01
DAV: 2 -0.242891311412E+04 -0.50865E-02 -0.58111E-02 1977 0.265E-01 0.217E-01
DAV: 3 -0.242891299723E+04 0.11688E-03 -0.60204E-03 2283 0.616E-02 0.198E-01
DAV: 4 -0.242891263541E+04 0.36182E-03 -0.35212E-03 2319 0.452E-02 0.114E-01
DAV: 5 -0.242891257600E+04 0.59409E-04 -0.10999E-03 2013 0.412E-02 0.366E-02
DAV: 6 -0.242891257320E+04 0.28093E-05 -0.29673E-04 2031 0.192E-02 0.270E-02
DAV: 7 -0.242891256448E+04 0.87144E-05 -0.50587E-05 1815 0.992E-03
266 F= -.24289126E+04 E0= -.24289936E+04 d E =-.475070E-02
trial-energy change: -0.004751 1 .order -0.004752 -0.006661 -0.002842
step: 0.7283(harm= 0.7283) dis= 0.01673 next Energy= -2428.913623 (dE=-0.581E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891102704E+04 0.15462E-02 -0.13923E+00 1704 0.143E+00 0.277E-01
DAV: 2 -0.242891385269E+04 -0.28257E-02 -0.32312E-02 1986 0.198E-01 0.161E-01
DAV: 3 -0.242891378111E+04 0.71582E-04 -0.31864E-03 2292 0.461E-02 0.146E-01
DAV: 4 -0.242891358889E+04 0.19223E-03 -0.20130E-03 2310 0.340E-02 0.863E-02
DAV: 5 -0.242891354068E+04 0.48211E-04 -0.61156E-04 2031 0.318E-02 0.268E-02
DAV: 6 -0.242891353908E+04 0.15946E-05 -0.17731E-04 2058 0.154E-02 0.210E-02
DAV: 7 -0.242891353246E+04 0.66254E-05 -0.32283E-05 1554 0.818E-03
267 F= -.24289135E+04 E0= -.24289935E+04 d E =-.571868E-02
curvature: -4.51 expect dE=-0.704E-01 dE for cont linesearch -0.264E-05
trial: gam= 1.03940 g(F)= 0.156E-01 g(S)= 0.000E+00 ort =-0.340E-03 (trialstep = 0.415E+00)
search vector abs. value= 0.228E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891271354E+04 0.82554E-03 -0.29531E+00 1704 0.208E+00 0.403E-01
DAV: 2 -0.242891865912E+04 -0.59456E-02 -0.67604E-02 1995 0.286E-01 0.230E-01
DAV: 3 -0.242891847268E+04 0.18643E-03 -0.55865E-03 2202 0.694E-02 0.200E-01
DAV: 4 -0.242891809939E+04 0.37330E-03 -0.35035E-03 2211 0.501E-02 0.124E-01
DAV: 5 -0.242891805316E+04 0.46224E-04 -0.18847E-03 2040 0.455E-02 0.635E-02
DAV: 6 -0.242891801369E+04 0.39471E-04 -0.57662E-04 2076 0.227E-02 0.296E-02
DAV: 7 -0.242891800675E+04 0.69439E-05 -0.67862E-05 1914 0.112E-02
268 F= -.24289180E+04 E0= -.24289977E+04 d E =-.447429E-02
trial-energy change: -0.004474 1 .order -0.004518 -0.006332 -0.002704
step: 0.7721(harm= 0.7243) dis= 0.01738 next Energy= -2428.919142 (dE=-0.561E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891493669E+04 0.30770E-02 -0.21855E+00 1704 0.179E+00 0.349E-01
DAV: 2 -0.242891937174E+04 -0.44350E-02 -0.50127E-02 1995 0.246E-01 0.198E-01
DAV: 3 -0.242891922654E+04 0.14519E-03 -0.36984E-03 2166 0.595E-02 0.170E-01
DAV: 4 -0.242891895922E+04 0.26733E-03 -0.24237E-03 2211 0.433E-02 0.106E-01
DAV: 5 -0.242891892549E+04 0.33730E-04 -0.14765E-03 2094 0.400E-02 0.595E-02
DAV: 6 -0.242891888884E+04 0.36647E-04 -0.45566E-04 2076 0.203E-02 0.261E-02
DAV: 7 -0.242891888297E+04 0.58749E-05 -0.55181E-05 1923 0.103E-02
269 F= -.24289189E+04 E0= -.24289985E+04 d E =-.535051E-02
curvature: -5.29 expect dE=-0.866E-01 dE for cont linesearch -0.380E-04
trial: gam= 1.03998 g(F)= 0.164E-01 g(S)= 0.000E+00 ort =-0.128E-02 (trialstep = 0.426E+00)
search vector abs. value= 0.261E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891642994E+04 0.24589E-02 -0.37338E+00 1704 0.233E+00 0.439E-01
DAV: 2 -0.242892378029E+04 -0.73503E-02 -0.84186E-02 1977 0.317E-01 0.237E-01
DAV: 3 -0.242892330055E+04 0.47973E-03 -0.20649E-03 2094 0.561E-02 0.153E-01
DAV: 4 -0.242892325480E+04 0.45748E-04 -0.29236E-03 2139 0.544E-02 0.115E-01
DAV: 5 -0.242892310400E+04 0.15080E-03 -0.19997E-03 2157 0.399E-02 0.458E-02
DAV: 6 -0.242892310144E+04 0.25618E-05 -0.33364E-04 2049 0.178E-02 0.341E-02
DAV: 7 -0.242892309088E+04 0.10557E-04 -0.80927E-05 1860 0.103E-02 0.202E-02
DAV: 8 -0.242892308705E+04 0.38303E-05 -0.26791E-05 1401 0.708E-03
270 F= -.24289231E+04 E0= -.24290037E+04 d E =-.420409E-02
trial-energy change: -0.004204 1 .order -0.004246 -0.006414 -0.002078
step: 0.6498(harm= 0.6303) dis= 0.01261 next Energy= -2428.923626 (dE=-0.474E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892174789E+04 0.13430E-02 -0.10294E+00 1704 0.123E+00 0.232E-01
DAV: 2 -0.242892377153E+04 -0.20236E-02 -0.23264E-02 1977 0.167E-01 0.124E-01
DAV: 3 -0.242892363623E+04 0.13530E-03 -0.60909E-04 2094 0.305E-02 0.806E-02
DAV: 4 -0.242892361650E+04 0.19734E-04 -0.76574E-04 2130 0.291E-02 0.609E-02
DAV: 5 -0.242892357591E+04 0.40586E-04 -0.54559E-04 2175 0.221E-02 0.305E-02
DAV: 6 -0.242892357075E+04 0.51619E-05 -0.13002E-04 2004 0.106E-02 0.185E-02
DAV: 7 -0.242892356680E+04 0.39508E-05 -0.21276E-05 1212 0.608E-03
271 F= -.24289236E+04 E0= -.24290048E+04 d E =-.468384E-02
curvature: -5.41 expect dE=-0.800E-01 dE for cont linesearch -0.408E-05
trial: gam= 0.78188 g(F)= 0.148E-01 g(S)= 0.000E+00 ort =-0.444E-03 (trialstep = 0.471E+00)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892257689E+04 0.99387E-03 -0.29357E+00 1704 0.208E+00 0.406E-01
DAV: 2 -0.242892839923E+04 -0.58223E-02 -0.67779E-02 1977 0.286E-01 0.223E-01
DAV: 3 -0.242892809509E+04 0.30415E-03 -0.36593E-03 2211 0.584E-02 0.179E-01
DAV: 4 -0.242892797656E+04 0.11852E-03 -0.46329E-03 2382 0.474E-02 0.147E-01
DAV: 5 -0.242892778506E+04 0.19150E-03 -0.16498E-03 2058 0.452E-02 0.480E-02
DAV: 6 -0.242892778276E+04 0.22989E-05 -0.42048E-04 2058 0.222E-02 0.309E-02
DAV: 7 -0.242892777145E+04 0.11313E-04 -0.62501E-05 1923 0.113E-02 0.182E-02
DAV: 8 -0.242892776754E+04 0.39083E-05 -0.31022E-05 1734 0.824E-03
272 F= -.24289278E+04 E0= -.24290086E+04 d E =-.420074E-02
trial-energy change: -0.004201 1 .order -0.004227 -0.006805 -0.001648
step: 0.6213(harm= 0.6213) dis= 0.01284 next Energy= -2428.928057 (dE=-0.449E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892746306E+04 0.30838E-03 -0.29978E-01 1704 0.664E-01 0.131E-01
DAV: 2 -0.242892806058E+04 -0.59752E-03 -0.69456E-03 1986 0.916E-02 0.717E-02
DAV: 3 -0.242892802977E+04 0.30806E-04 -0.41098E-04 2238 0.197E-02 0.589E-02
DAV: 4 -0.242892801171E+04 0.18067E-04 -0.44383E-04 2256 0.154E-02 0.462E-02
DAV: 5 -0.242892798985E+04 0.21860E-04 -0.17980E-04 2013 0.158E-02 0.161E-02
DAV: 6 -0.242892798796E+04 0.18868E-05 -0.55257E-05 1680 0.807E-03
273 F= -.24289280E+04 E0= -.24290084E+04 d E =-.442116E-02
curvature: -3.73 expect dE=-0.446E-01 dE for cont linesearch -0.213E-05
trial: gam= 0.84109 g(F)= 0.120E-01 g(S)= 0.000E+00 ort =-0.314E-03 (trialstep = 0.501E+00)
search vector abs. value= 0.134E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892708214E+04 0.90771E-03 -0.26845E+00 1704 0.198E+00 0.387E-01
DAV: 2 -0.242893234401E+04 -0.52619E-02 -0.61621E-02 1986 0.271E-01 0.212E-01
DAV: 3 -0.242893206924E+04 0.27478E-03 -0.38382E-03 2211 0.576E-02 0.176E-01
DAV: 4 -0.242893192026E+04 0.14897E-03 -0.43030E-03 2346 0.457E-02 0.137E-01
DAV: 5 -0.242893176877E+04 0.15149E-03 -0.15043E-03 2094 0.436E-02 0.489E-02
DAV: 6 -0.242893175949E+04 0.92822E-05 -0.40572E-04 2013 0.217E-02 0.288E-02
DAV: 7 -0.242893175065E+04 0.88403E-05 -0.56675E-05 1842 0.107E-02
274 F= -.24289318E+04 E0= -.24290121E+04 d E =-.376269E-02
trial-energy change: -0.003763 1 .order -0.003764 -0.005858 -0.001670
step: 0.7008(harm= 0.7008) dis= 0.00978 next Energy= -2428.932085 (dE=-0.410E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893129976E+04 0.45973E-03 -0.42743E-01 1704 0.790E-01 0.157E-01
DAV: 2 -0.242893216218E+04 -0.86242E-03 -0.99835E-03 1986 0.109E-01 0.849E-02
DAV: 3 -0.242893211767E+04 0.44513E-04 -0.60148E-04 2202 0.229E-02 0.690E-02
DAV: 4 -0.242893209663E+04 0.21042E-04 -0.68478E-04 2301 0.184E-02 0.556E-02
DAV: 5 -0.242893207146E+04 0.25168E-04 -0.24461E-04 2049 0.180E-02 0.223E-02
DAV: 6 -0.242893206770E+04 0.37567E-05 -0.63255E-05 1761 0.916E-03
275 F= -.24289321E+04 E0= -.24290125E+04 d E =-.407974E-02
curvature: -4.02 expect dE=-0.467E-01 dE for cont linesearch -0.444E-06
trial: gam= 0.94145 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.122E-03 (trialstep = 0.541E+00)
search vector abs. value= 0.130E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893086126E+04 0.12102E-02 -0.30982E+00 1704 0.212E+00 0.411E-01
DAV: 2 -0.242893679445E+04 -0.59332E-02 -0.69663E-02 1986 0.290E-01 0.223E-01
DAV: 3 -0.242893636562E+04 0.42883E-03 -0.23349E-03 2103 0.566E-02 0.151E-01
DAV: 4 -0.242893623880E+04 0.12682E-03 -0.18844E-03 2112 0.475E-02 0.110E-01
DAV: 5 -0.242893611679E+04 0.12201E-03 -0.11415E-03 2031 0.412E-02 0.488E-02
DAV: 6 -0.242893610757E+04 0.92135E-05 -0.39425E-04 2076 0.193E-02 0.353E-02
DAV: 7 -0.242893609515E+04 0.12424E-04 -0.74247E-05 1770 0.100E-02 0.211E-02
DAV: 8 -0.242893609079E+04 0.43618E-05 -0.41968E-05 1617 0.836E-03
276 F= -.24289361E+04 E0= -.24290173E+04 d E =-.402309E-02
trial-energy change: -0.004023 1 .order -0.004037 -0.006219 -0.001854
step: 0.7707(harm= 0.7707) dis= 0.01130 next Energy= -2428.936498 (dE=-0.443E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893549461E+04 0.60054E-03 -0.55926E-01 1704 0.903E-01 0.175E-01
DAV: 2 -0.242893657280E+04 -0.10782E-02 -0.12603E-02 1986 0.123E-01 0.945E-02
DAV: 3 -0.242893649436E+04 0.78437E-04 -0.42012E-04 2103 0.243E-02 0.637E-02
DAV: 4 -0.242893647156E+04 0.22800E-04 -0.34100E-04 2103 0.208E-02 0.468E-02
DAV: 5 -0.242893644740E+04 0.24158E-04 -0.20976E-04 2049 0.179E-02 0.231E-02
DAV: 6 -0.242893644432E+04 0.30776E-05 -0.83968E-05 1842 0.871E-03
277 F= -.24289364E+04 E0= -.24290180E+04 d E =-.437662E-02
curvature: -4.37 expect dE=-0.562E-01 dE for cont linesearch -0.210E-05
trial: gam= 1.13166 g(F)= 0.129E-01 g(S)= 0.000E+00 ort =-0.250E-03 (trialstep = 0.427E+00)
search vector abs. value= 0.179E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893596329E+04 0.48411E-03 -0.25510E+00 1704 0.193E+00 0.363E-01
DAV: 2 -0.242894084641E+04 -0.48831E-02 -0.56986E-02 1959 0.261E-01 0.209E-01
DAV: 3 -0.242894062905E+04 0.21736E-03 -0.40463E-03 2238 0.557E-02 0.174E-01
DAV: 4 -0.242894044260E+04 0.18645E-03 -0.35083E-03 2337 0.431E-02 0.129E-01
DAV: 5 -0.242894032029E+04 0.12231E-03 -0.13789E-03 2040 0.408E-02 0.414E-02
DAV: 6 -0.242894031574E+04 0.45542E-05 -0.34734E-04 2022 0.200E-02 0.282E-02
DAV: 7 -0.242894030651E+04 0.92208E-05 -0.47514E-05 1788 0.962E-03
278 F= -.24289403E+04 E0= -.24290213E+04 d E =-.386219E-02
trial-energy change: -0.003862 1 .order -0.003844 -0.005374 -0.002315
step: 0.7497(harm= 0.7497) dis= 0.01239 next Energy= -2428.941165 (dE=-0.472E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893865759E+04 0.16581E-02 -0.14612E+00 1704 0.146E+00 0.276E-01
DAV: 2 -0.242894147953E+04 -0.28219E-02 -0.32830E-02 1959 0.198E-01 0.158E-01
DAV: 3 -0.242894134466E+04 0.13487E-03 -0.22347E-03 2229 0.422E-02 0.130E-01
DAV: 4 -0.242894124502E+04 0.99640E-04 -0.20786E-03 2319 0.329E-02 0.991E-02
DAV: 5 -0.242894116424E+04 0.80781E-04 -0.77685E-04 2058 0.314E-02 0.325E-02
DAV: 6 -0.242894115972E+04 0.45179E-05 -0.19601E-04 2058 0.159E-02 0.218E-02
DAV: 7 -0.242894115283E+04 0.68922E-05 -0.31092E-05 1617 0.820E-03
279 F= -.24289412E+04 E0= -.24290214E+04 d E =-.470850E-02
curvature: -5.33 expect dE=-0.735E-01 dE for cont linesearch -0.188E-08
trial: gam= 1.03166 g(F)= 0.138E-01 g(S)= 0.000E+00 ort = 0.795E-05 (trialstep = 0.430E+00)
search vector abs. value= 0.204E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893993468E+04 0.12250E-02 -0.31597E+00 1704 0.214E+00 0.398E-01
DAV: 2 -0.242894595298E+04 -0.60183E-02 -0.69348E-02 1968 0.287E-01 0.218E-01
DAV: 3 -0.242894553597E+04 0.41702E-03 -0.15578E-03 2094 0.501E-02 0.147E-01
DAV: 4 -0.242894563361E+04 -0.97649E-04 -0.28516E-03 2337 0.537E-02 0.167E-01
DAV: 5 -0.242894532364E+04 0.30998E-03 -0.28031E-03 2283 0.447E-02 0.567E-02
DAV: 6 -0.242894532257E+04 0.10619E-05 -0.45536E-04 2004 0.198E-02 0.311E-02
DAV: 7 -0.242894531409E+04 0.84887E-05 -0.66996E-05 1887 0.109E-02
280 F= -.24289453E+04 E0= -.24290254E+04 d E =-.416126E-02
trial-energy change: -0.004161 1 .order -0.004184 -0.005941 -0.002426
step: 0.7277(harm= 0.7277) dis= 0.01344 next Energy= -2428.946174 (dE=-0.502E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894351800E+04 0.18046E-02 -0.15064E+00 1704 0.148E+00 0.278E-01
DAV: 2 -0.242894641322E+04 -0.28952E-02 -0.33269E-02 1968 0.199E-01 0.150E-01
DAV: 3 -0.242894622002E+04 0.19320E-03 -0.74337E-04 2094 0.350E-02 0.101E-01
DAV: 4 -0.242894626638E+04 -0.46354E-04 -0.13755E-03 2337 0.373E-02 0.114E-01
DAV: 5 -0.242894611755E+04 0.14883E-03 -0.13104E-03 2265 0.311E-02 0.378E-02
DAV: 6 -0.242894611800E+04 -0.45125E-06 -0.21157E-04 2013 0.138E-02 0.218E-02
DAV: 7 -0.242894611310E+04 0.48994E-05 -0.30538E-05 1446 0.757E-03
281 F= -.24289461E+04 E0= -.24290263E+04 d E =-.496027E-02
curvature: -5.39 expect dE=-0.827E-01 dE for cont linesearch -0.107E-05
trial: gam= 1.13211 g(F)= 0.154E-01 g(S)= 0.000E+00 ort =-0.202E-03 (trialstep = 0.362E+00)
search vector abs. value= 0.277E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894532855E+04 0.78945E-03 -0.29619E+00 1704 0.207E+00 0.381E-01
DAV: 2 -0.242895089474E+04 -0.55662E-02 -0.64308E-02 1941 0.276E-01 0.211E-01
DAV: 3 -0.242895053105E+04 0.36369E-03 -0.17854E-03 2094 0.478E-02 0.146E-01
DAV: 4 -0.242895059208E+04 -0.61029E-04 -0.39190E-03 2391 0.487E-02 0.160E-01
DAV: 5 -0.242895030054E+04 0.29154E-03 -0.22232E-03 2238 0.423E-02 0.391E-02
DAV: 6 -0.242895031780E+04 -0.17258E-04 -0.29086E-04 1977 0.189E-02 0.281E-02
DAV: 7 -0.242895031050E+04 0.72944E-05 -0.50304E-05 1806 0.911E-03
282 F= -.24289503E+04 E0= -.24290312E+04 d E =-.419740E-02
trial-energy change: -0.004197 1 .order -0.004174 -0.005471 -0.002876
step: 0.7627(harm= 0.7627) dis= 0.01486 next Energy= -2428.951881 (dE=-0.577E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894574719E+04 0.45706E-02 -0.36415E+00 1704 0.230E+00 0.424E-01
DAV: 2 -0.242895259787E+04 -0.68507E-02 -0.79215E-02 1959 0.307E-01 0.233E-01
DAV: 3 -0.242895214063E+04 0.45724E-03 -0.20798E-03 2094 0.529E-02 0.159E-01
DAV: 4 -0.242895222264E+04 -0.82008E-04 -0.47553E-03 2391 0.550E-02 0.176E-01
DAV: 5 -0.242895186028E+04 0.36236E-03 -0.27967E-03 2265 0.468E-02 0.457E-02
DAV: 6 -0.242895187744E+04 -0.17164E-04 -0.35416E-04 1986 0.211E-02 0.320E-02
DAV: 7 -0.242895186712E+04 0.10318E-04 -0.66923E-05 1995 0.105E-02 0.201E-02
DAV: 8 -0.242895186119E+04 0.59341E-05 -0.22505E-05 1410 0.699E-03
283 F= -.24289519E+04 E0= -.24290337E+04 d E =-.574809E-02
curvature: -6.98 expect dE=-0.122E+00 dE for cont linesearch -0.160E-08
trial: gam= 1.11217 g(F)= 0.175E-01 g(S)= 0.000E+00 ort =-0.797E-05 (trialstep = 0.340E+00)
search vector abs. value= 0.360E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895070863E+04 0.11585E-02 -0.33992E+00 1704 0.222E+00 0.410E-01
DAV: 2 -0.242895711549E+04 -0.64069E-02 -0.74218E-02 1959 0.297E-01 0.227E-01
DAV: 3 -0.242895666246E+04 0.45303E-03 -0.19781E-03 2103 0.527E-02 0.151E-01
DAV: 4 -0.242895658890E+04 0.73556E-04 -0.25157E-03 2265 0.492E-02 0.127E-01
DAV: 5 -0.242895645586E+04 0.13304E-03 -0.22458E-03 2175 0.408E-02 0.647E-02
DAV: 6 -0.242895642641E+04 0.29443E-04 -0.50475E-04 2031 0.201E-02 0.310E-02
DAV: 7 -0.242895641915E+04 0.72605E-05 -0.67176E-05 1824 0.105E-02
284 F= -.24289564E+04 E0= -.24290382E+04 d E =-.455796E-02
trial-energy change: -0.004558 1 .order -0.004553 -0.005938 -0.003168
step: 0.7286(harm= 0.7286) dis= 0.01557 next Energy= -2428.958225 (dE=-0.636E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895066610E+04 0.57603E-02 -0.44451E+00 1704 0.254E+00 0.472E-01
DAV: 2 -0.242895908974E+04 -0.84236E-02 -0.97390E-02 1959 0.340E-01 0.260E-01
DAV: 3 -0.242895849905E+04 0.59070E-03 -0.25037E-03 2094 0.605E-02 0.172E-01
DAV: 4 -0.242895839251E+04 0.10653E-03 -0.29612E-03 2238 0.565E-02 0.139E-01
DAV: 5 -0.242895820873E+04 0.18379E-03 -0.24685E-03 2148 0.457E-02 0.617E-02
DAV: 6 -0.242895819047E+04 0.18257E-04 -0.53403E-04 2031 0.213E-02 0.366E-02
DAV: 7 -0.242895817730E+04 0.13167E-04 -0.84809E-05 1959 0.119E-02 0.221E-02
DAV: 8 -0.242895817284E+04 0.44615E-05 -0.39025E-05 1788 0.865E-03
285 F= -.24289582E+04 E0= -.24290394E+04 d E =-.631165E-02
curvature: -7.51 expect dE=-0.135E+00 dE for cont linesearch -0.267E-08
trial: gam= 1.01868 g(F)= 0.179E-01 g(S)= 0.000E+00 ort = 0.113E-04 (trialstep = 0.384E+00)
search vector abs. value= 0.392E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895495286E+04 0.32244E-02 -0.48093E+00 1704 0.264E+00 0.473E-01
DAV: 2 -0.242896405136E+04 -0.90985E-02 -0.10429E-01 1959 0.352E-01 0.264E-01
DAV: 3 -0.242896340154E+04 0.64982E-03 -0.17327E-03 2076 0.561E-02 0.168E-01
DAV: 4 -0.242896333357E+04 0.67972E-04 -0.29684E-03 2094 0.682E-02 0.118E-01
DAV: 5 -0.242896315225E+04 0.18132E-03 -0.19508E-03 2067 0.421E-02 0.535E-02
DAV: 6 -0.242896313707E+04 0.15182E-04 -0.31615E-04 1995 0.174E-02 0.368E-02
DAV: 7 -0.242896312704E+04 0.10035E-04 -0.10476E-04 1932 0.111E-02 0.215E-02
DAV: 8 -0.242896312235E+04 0.46846E-05 -0.26755E-05 1221 0.663E-03
286 F= -.24289631E+04 E0= -.24290441E+04 d E =-.494951E-02
trial-energy change: -0.004950 1 .order -0.005002 -0.006886 -0.003117
step: 0.7647(harm= 0.7016) dis= 0.01611 next Energy= -2428.964616 (dE=-0.644E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895632142E+04 0.68056E-02 -0.47273E+00 1704 0.262E+00 0.468E-01
DAV: 2 -0.242896527011E+04 -0.89487E-02 -0.10265E-01 1959 0.349E-01 0.263E-01
DAV: 3 -0.242896461777E+04 0.65234E-03 -0.17441E-03 2076 0.564E-02 0.168E-01
DAV: 4 -0.242896457269E+04 0.45078E-04 -0.32014E-03 2130 0.683E-02 0.127E-01
DAV: 5 -0.242896435460E+04 0.21809E-03 -0.22311E-03 2121 0.441E-02 0.559E-02
DAV: 6 -0.242896433931E+04 0.15284E-04 -0.37916E-04 2013 0.183E-02 0.373E-02
DAV: 7 -0.242896432756E+04 0.11754E-04 -0.10270E-04 1950 0.114E-02 0.214E-02
DAV: 8 -0.242896432194E+04 0.56166E-05 -0.24804E-05 1329 0.693E-03
287 F= -.24289643E+04 E0= -.24290452E+04 d E =-.614910E-02
curvature: -7.36 expect dE=-0.143E+00 dE for cont linesearch -0.444E-04
trial: gam= 1.14266 g(F)= 0.195E-01 g(S)= 0.000E+00 ort =-0.154E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.527E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896020605E+04 0.41215E-02 -0.49922E+00 1704 0.269E+00 0.484E-01
DAV: 2 -0.242896954756E+04 -0.93415E-02 -0.10737E-01 1932 0.357E-01 0.270E-01
DAV: 3 -0.242896889426E+04 0.65329E-03 -0.19864E-03 2076 0.590E-02 0.175E-01
DAV: 4 -0.242896887739E+04 0.16873E-04 -0.31377E-03 2103 0.653E-02 0.144E-01
DAV: 5 -0.242896862520E+04 0.25219E-03 -0.24582E-03 2157 0.484E-02 0.642E-02
DAV: 6 -0.242896860873E+04 0.16470E-04 -0.51566E-04 1977 0.202E-02 0.409E-02
DAV: 7 -0.242896859456E+04 0.14166E-04 -0.77104E-05 1869 0.110E-02 0.262E-02
DAV: 8 -0.242896858776E+04 0.68014E-05 -0.41396E-05 1788 0.834E-03
288 F= -.24289686E+04 E0= -.24290499E+04 d E =-.426582E-02
trial-energy change: -0.004266 1 .order -0.004335 -0.006062 -0.002608
step: 0.6813(harm= 0.5998) dis= 0.01594 next Energy= -2428.969816 (dE=-0.549E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896095900E+04 0.76356E-02 -0.49268E+00 1704 0.267E+00 0.482E-01
DAV: 2 -0.242897019006E+04 -0.92311E-02 -0.10620E-01 1932 0.355E-01 0.268E-01
DAV: 3 -0.242896954808E+04 0.64198E-03 -0.20459E-03 2085 0.593E-02 0.174E-01
DAV: 4 -0.242896952108E+04 0.26992E-04 -0.31228E-03 2112 0.656E-02 0.142E-01
DAV: 5 -0.242896927952E+04 0.24157E-03 -0.25371E-03 2157 0.490E-02 0.669E-02
DAV: 6 -0.242896925863E+04 0.20889E-04 -0.55746E-04 1977 0.207E-02 0.410E-02
DAV: 7 -0.242896924416E+04 0.14465E-04 -0.77238E-05 1932 0.111E-02 0.265E-02
DAV: 8 -0.242896923623E+04 0.79316E-05 -0.40664E-05 1842 0.847E-03
289 F= -.24289692E+04 E0= -.24290511E+04 d E =-.491429E-02
curvature: -8.03 expect dE=-0.160E+00 dE for cont linesearch -0.141E-03
trial: gam= 0.98371 g(F)= 0.199E-01 g(S)= 0.000E+00 ort =-0.304E-02 (trialstep = 0.410E+00)
search vector abs. value= 0.524E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896148815E+04 0.77560E-02 -0.71391E+00 1704 0.322E+00 0.583E-01
DAV: 2 -0.242897479415E+04 -0.13306E-01 -0.15313E-01 1941 0.426E-01 0.321E-01
DAV: 3 -0.242897382490E+04 0.96925E-03 -0.25987E-03 2085 0.685E-02 0.206E-01
DAV: 4 -0.242897381637E+04 0.85316E-05 -0.64954E-03 2139 0.824E-02 0.171E-01
DAV: 5 -0.242897345710E+04 0.35927E-03 -0.46007E-03 2229 0.546E-02 0.765E-02
DAV: 6 -0.242897342808E+04 0.29022E-04 -0.60155E-04 2049 0.224E-02 0.455E-02
DAV: 7 -0.242897341110E+04 0.16981E-04 -0.12337E-04 1968 0.141E-02 0.276E-02
DAV: 8 -0.242897340474E+04 0.63578E-05 -0.51105E-05 1887 0.924E-03
290 F= -.24289734E+04 E0= -.24290548E+04 d E =-.416851E-02
trial-energy change: -0.004169 1 .order -0.004312 -0.006944 -0.001680
step: 0.5799(harm= 0.5404) dis= 0.01333 next Energy= -2428.973744 (dE=-0.451E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897149885E+04 0.19123E-02 -0.12331E+00 1704 0.134E+00 0.243E-01
DAV: 2 -0.242897381055E+04 -0.23117E-02 -0.26535E-02 1941 0.178E-01 0.133E-01
DAV: 3 -0.242897364408E+04 0.16647E-03 -0.46360E-04 2085 0.290E-02 0.857E-02
DAV: 4 -0.242897364416E+04 -0.81011E-07 -0.85755E-04 2139 0.340E-02 0.715E-02
DAV: 5 -0.242897357671E+04 0.67449E-04 -0.63425E-04 2184 0.236E-02 0.312E-02
DAV: 6 -0.242897357216E+04 0.45477E-05 -0.11625E-04 1914 0.981E-03 0.191E-02
DAV: 7 -0.242897356842E+04 0.37405E-05 -0.20457E-05 1131 0.605E-03
291 F= -.24289736E+04 E0= -.24290546E+04 d E =-.433219E-02
curvature: -7.59 expect dE=-0.113E+00 dE for cont linesearch -0.404E-04
trial: gam= 0.60167 g(F)= 0.148E-01 g(S)= 0.000E+00 ort =-0.167E-02 (trialstep = 0.444E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897194664E+04 0.16255E-02 -0.32934E+00 1704 0.220E+00 0.425E-01
DAV: 2 -0.242897809077E+04 -0.61441E-02 -0.72236E-02 1959 0.296E-01 0.225E-01
DAV: 3 -0.242897760219E+04 0.48858E-03 -0.21405E-03 2094 0.551E-02 0.150E-01
DAV: 4 -0.242897765204E+04 -0.49849E-04 -0.42763E-03 2364 0.561E-02 0.169E-01
DAV: 5 -0.242897735123E+04 0.30082E-03 -0.34844E-03 2292 0.464E-02 0.617E-02
DAV: 6 -0.242897734050E+04 0.10729E-04 -0.53539E-04 2022 0.217E-02 0.332E-02
DAV: 7 -0.242897733013E+04 0.10372E-04 -0.82476E-05 1959 0.118E-02 0.201E-02
DAV: 8 -0.242897732522E+04 0.49064E-05 -0.25306E-05 1455 0.727E-03
292 F= -.24289773E+04 E0= -.24290581E+04 d E =-.375680E-02
trial-energy change: -0.003757 1 .order -0.003783 -0.006132 -0.001433
step: 0.5791(harm= 0.5791) dis= 0.00840 next Energy= -2428.977570 (dE=-0.400E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897702238E+04 0.30775E-03 -0.30685E-01 1704 0.671E-01 0.131E-01
DAV: 2 -0.242897759734E+04 -0.57496E-03 -0.67624E-03 1968 0.907E-02 0.685E-02
DAV: 3 -0.242897754898E+04 0.48358E-04 -0.18449E-04 2094 0.172E-02 0.451E-02
DAV: 4 -0.242897755058E+04 -0.15976E-05 -0.34482E-04 2247 0.181E-02 0.490E-02
DAV: 5 -0.242897752127E+04 0.29310E-04 -0.29074E-04 2220 0.145E-02 0.188E-02
DAV: 6 -0.242897751942E+04 0.18450E-05 -0.50515E-05 1446 0.706E-03
293 F= -.24289775E+04 E0= -.24290582E+04 d E =-.395100E-02
curvature: -4.24 expect dE=-0.428E-01 dE for cont linesearch -0.592E-06
trial: gam= 0.63907 g(F)= 0.101E-01 g(S)= 0.000E+00 ort =-0.168E-03 (trialstep = 0.471E+00)
search vector abs. value= 0.926E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897789659E+04 -0.37533E-03 -0.16314E+00 1704 0.155E+00 0.307E-01
DAV: 2 -0.242898096665E+04 -0.30701E-02 -0.36347E-02 1977 0.212E-01 0.166E-01
DAV: 3 -0.242898074025E+04 0.22641E-03 -0.12196E-03 2103 0.435E-02 0.120E-01
DAV: 4 -0.242898069308E+04 0.47166E-04 -0.16281E-03 2265 0.376E-02 0.108E-01
DAV: 5 -0.242898057552E+04 0.11756E-03 -0.13660E-03 2193 0.344E-02 0.473E-02
DAV: 6 -0.242898056066E+04 0.14859E-04 -0.37095E-04 2022 0.171E-02 0.238E-02
DAV: 7 -0.242898055511E+04 0.55530E-05 -0.50080E-05 1752 0.909E-03
294 F= -.24289806E+04 E0= -.24290619E+04 d E =-.303568E-02
trial-energy change: -0.003036 1 .order -0.003032 -0.004703 -0.001362
step: 0.6626(harm= 0.6626) dis= 0.00637 next Energy= -2428.980829 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898035986E+04 0.20080E-03 -0.27123E-01 1704 0.632E-01 0.128E-01
DAV: 2 -0.242898088147E+04 -0.52161E-03 -0.61414E-03 1986 0.872E-02 0.677E-02
DAV: 3 -0.242898084108E+04 0.40383E-04 -0.18828E-04 2094 0.181E-02 0.479E-02
DAV: 4 -0.242898083357E+04 0.75125E-05 -0.24842E-04 2175 0.160E-02 0.442E-02
DAV: 5 -0.242898081033E+04 0.23238E-04 -0.23045E-04 2067 0.148E-02 0.207E-02
DAV: 6 -0.242898080648E+04 0.38537E-05 -0.67752E-05 1518 0.749E-03
295 F= -.24289808E+04 E0= -.24290626E+04 d E =-.328705E-02
curvature: -3.07 expect dE=-0.277E-01 dE for cont linesearch -0.879E-06
trial: gam= 0.93883 g(F)= 0.901E-02 g(S)= 0.000E+00 ort =-0.163E-03 (trialstep = 0.509E+00)
search vector abs. value= 0.903E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898090089E+04 -0.90558E-04 -0.18305E+00 1704 0.164E+00 0.304E-01
DAV: 2 -0.242898435988E+04 -0.34590E-02 -0.40662E-02 1968 0.221E-01 0.181E-01
DAV: 3 -0.242898418770E+04 0.17218E-03 -0.32829E-03 2256 0.506E-02 0.157E-01
DAV: 4 -0.242898400389E+04 0.18381E-03 -0.28069E-03 2292 0.377E-02 0.104E-01
DAV: 5 -0.242898393053E+04 0.73353E-04 -0.97768E-04 2076 0.350E-02 0.422E-02
DAV: 6 -0.242898391591E+04 0.14621E-04 -0.27195E-04 2031 0.179E-02 0.217E-02
DAV: 7 -0.242898391107E+04 0.48475E-05 -0.37202E-05 1572 0.839E-03
296 F= -.24289839E+04 E0= -.24290657E+04 d E =-.310459E-02
trial-energy change: -0.003105 1 .order -0.003092 -0.004507 -0.001676
step: 0.8105(harm= 0.8105) dis= 0.00707 next Energy= -2428.984394 (dE=-0.359E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898333323E+04 0.58268E-03 -0.64183E-01 1704 0.973E-01 0.181E-01
DAV: 2 -0.242898456587E+04 -0.12326E-02 -0.14363E-02 1968 0.131E-01 0.107E-01
DAV: 3 -0.242898450627E+04 0.59604E-04 -0.11561E-03 2256 0.299E-02 0.923E-02
DAV: 4 -0.242898444346E+04 0.62805E-04 -0.96786E-04 2283 0.224E-02 0.617E-02
DAV: 5 -0.242898441769E+04 0.25768E-04 -0.33535E-04 2058 0.208E-02 0.250E-02
DAV: 6 -0.242898441223E+04 0.54620E-05 -0.96006E-05 1968 0.107E-02
297 F= -.24289844E+04 E0= -.24290660E+04 d E =-.360575E-02
curvature: -4.13 expect dE=-0.465E-01 dE for cont linesearch -0.290E-06
trial: gam= 1.21914 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.796E-04 (trialstep = 0.354E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898498118E+04 -0.56348E-03 -0.14698E+00 1704 0.147E+00 0.278E-01
DAV: 2 -0.242898774613E+04 -0.27650E-02 -0.32796E-02 1977 0.199E-01 0.158E-01
DAV: 3 -0.242898759040E+04 0.15573E-03 -0.25913E-03 2238 0.442E-02 0.134E-01
DAV: 4 -0.242898746798E+04 0.12242E-03 -0.22726E-03 2301 0.327E-02 0.937E-02
DAV: 5 -0.242898740579E+04 0.62192E-04 -0.79848E-04 2112 0.329E-02 0.452E-02
DAV: 6 -0.242898738285E+04 0.22942E-04 -0.26292E-04 2076 0.176E-02 0.201E-02
DAV: 7 -0.242898737876E+04 0.40933E-05 -0.33461E-05 1599 0.787E-03
298 F= -.24289874E+04 E0= -.24290686E+04 d E =-.296652E-02
trial-energy change: -0.002967 1 .order -0.002946 -0.003943 -0.001949
step: 0.7002(harm= 0.7002) dis= 0.00771 next Energy= -2428.988312 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898599555E+04 0.13873E-02 -0.14060E+00 1704 0.144E+00 0.272E-01
DAV: 2 -0.242898864392E+04 -0.26484E-02 -0.31405E-02 1986 0.195E-01 0.154E-01
DAV: 3 -0.242898848636E+04 0.15756E-03 -0.24528E-03 2256 0.432E-02 0.131E-01
DAV: 4 -0.242898836762E+04 0.11874E-03 -0.21912E-03 2319 0.322E-02 0.921E-02
DAV: 5 -0.242898829678E+04 0.70844E-04 -0.75137E-04 2103 0.331E-02 0.441E-02
DAV: 6 -0.242898827356E+04 0.23222E-04 -0.26557E-04 2067 0.177E-02 0.199E-02
DAV: 7 -0.242898826829E+04 0.52644E-05 -0.35147E-05 1707 0.832E-03
299 F= -.24289883E+04 E0= -.24290691E+04 d E =-.385606E-02
curvature: -4.57 expect dE=-0.465E-01 dE for cont linesearch -0.725E-06
trial: gam= 0.92692 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.152E-03 (trialstep = 0.423E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898822971E+04 0.43842E-04 -0.18823E+00 1704 0.166E+00 0.309E-01
DAV: 2 -0.242899175766E+04 -0.35279E-02 -0.41125E-02 1950 0.223E-01 0.172E-01
DAV: 3 -0.242899150434E+04 0.25332E-03 -0.16030E-03 2085 0.411E-02 0.122E-01
DAV: 4 -0.242899148236E+04 0.21981E-04 -0.26156E-03 2400 0.376E-02 0.116E-01
DAV: 5 -0.242899135941E+04 0.12296E-03 -0.14703E-03 2220 0.335E-02 0.461E-02
DAV: 6 -0.242899134563E+04 0.13779E-04 -0.26319E-04 2040 0.169E-02 0.225E-02
DAV: 7 -0.242899134089E+04 0.47363E-05 -0.37843E-05 1617 0.844E-03
300 F= -.24289913E+04 E0= -.24290726E+04 d E =-.307260E-02
trial-energy change: -0.003073 1 .order -0.003072 -0.004253 -0.001892
step: 0.7624(harm= 0.7624) dis= 0.00811 next Energy= -2428.992098 (dE=-0.383E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899007929E+04 0.12663E-02 -0.12089E+00 1704 0.133E+00 0.249E-01
DAV: 2 -0.242899235149E+04 -0.22722E-02 -0.26476E-02 1968 0.179E-01 0.138E-01
DAV: 3 -0.242899218782E+04 0.16367E-03 -0.10093E-03 2085 0.333E-02 0.977E-02
DAV: 4 -0.242899217694E+04 0.10876E-04 -0.17103E-03 2427 0.308E-02 0.954E-02
DAV: 5 -0.242899208883E+04 0.88118E-04 -0.96507E-04 2247 0.275E-02 0.363E-02
DAV: 6 -0.242899208111E+04 0.77209E-05 -0.16714E-04 2022 0.138E-02 0.187E-02
DAV: 7 -0.242899207714E+04 0.39695E-05 -0.24860E-05 1374 0.705E-03
301 F= -.24289921E+04 E0= -.24290737E+04 d E =-.380884E-02
curvature: -5.11 expect dE=-0.552E-01 dE for cont linesearch -0.108E-06
trial: gam= 1.01137 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.533E-04 (trialstep = 0.445E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899175858E+04 0.32252E-03 -0.22264E+00 1704 0.181E+00 0.339E-01
DAV: 2 -0.242899589134E+04 -0.41328E-02 -0.48438E-02 1959 0.242E-01 0.188E-01
DAV: 3 -0.242899558513E+04 0.30621E-03 -0.16942E-03 2112 0.474E-02 0.130E-01
DAV: 4 -0.242899556879E+04 0.16335E-04 -0.24358E-03 2301 0.447E-02 0.126E-01
DAV: 5 -0.242899543429E+04 0.13451E-03 -0.21479E-03 2247 0.394E-02 0.655E-02
DAV: 6 -0.242899539736E+04 0.36924E-04 -0.56718E-04 2049 0.196E-02 0.267E-02
DAV: 7 -0.242899539355E+04 0.38093E-05 -0.62538E-05 1851 0.103E-02
302 F= -.24289954E+04 E0= -.24290769E+04 d E =-.331642E-02
trial-energy change: -0.003316 1 .order -0.003317 -0.004789 -0.001846
step: 0.7248(harm= 0.7248) dis= 0.00805 next Energy= -2428.995973 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899449035E+04 0.90701E-03 -0.87512E-01 1704 0.113E+00 0.215E-01
DAV: 2 -0.242899613475E+04 -0.16444E-02 -0.19167E-02 1968 0.152E-01 0.118E-01
DAV: 3 -0.242899601489E+04 0.11986E-03 -0.62844E-04 2112 0.297E-02 0.799E-02
DAV: 4 -0.242899601150E+04 0.33942E-05 -0.93310E-04 2274 0.283E-02 0.764E-02
DAV: 5 -0.242899595743E+04 0.54066E-04 -0.77958E-04 2247 0.246E-02 0.401E-02
DAV: 6 -0.242899594393E+04 0.13502E-04 -0.21354E-04 2004 0.121E-02 0.171E-02
DAV: 7 -0.242899594175E+04 0.21765E-05 -0.22673E-05 1257 0.652E-03
303 F= -.24289959E+04 E0= -.24290772E+04 d E =-.386462E-02
curvature: -5.01 expect dE=-0.565E-01 dE for cont linesearch -0.646E-07
trial: gam= 1.06789 g(F)= 0.113E-01 g(S)= 0.000E+00 ort =-0.438E-04 (trialstep = 0.412E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899527015E+04 0.67377E-03 -0.23749E+00 1704 0.187E+00 0.345E-01
DAV: 2 -0.242899965454E+04 -0.43844E-02 -0.51624E-02 1968 0.251E-01 0.195E-01
DAV: 3 -0.242899933079E+04 0.32374E-03 -0.21982E-03 2094 0.485E-02 0.135E-01
DAV: 4 -0.242899926552E+04 0.65270E-04 -0.27489E-03 2319 0.433E-02 0.121E-01
DAV: 5 -0.242899916550E+04 0.10002E-03 -0.21901E-03 2247 0.392E-02 0.703E-02
DAV: 6 -0.242899911354E+04 0.51955E-04 -0.49591E-04 2040 0.205E-02 0.263E-02
DAV: 7 -0.242899911009E+04 0.34505E-05 -0.62251E-05 1878 0.101E-02
304 F= -.24289991E+04 E0= -.24290800E+04 d E =-.316834E-02
trial-energy change: -0.003168 1 .order -0.003207 -0.004632 -0.001783
step: 0.6704(harm= 0.6704) dis= 0.00807 next Energy= -2428.999707 (dE=-0.376E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899811019E+04 0.10034E-02 -0.93024E-01 1704 0.117E+00 0.219E-01
DAV: 2 -0.242899984928E+04 -0.17391E-02 -0.20376E-02 1968 0.158E-01 0.122E-01
DAV: 3 -0.242899972193E+04 0.12735E-03 -0.81145E-04 2094 0.304E-02 0.841E-02
DAV: 4 -0.242899969979E+04 0.22140E-04 -0.11068E-03 2319 0.275E-02 0.767E-02
DAV: 5 -0.242899965359E+04 0.46198E-04 -0.84325E-04 2256 0.248E-02 0.417E-02
DAV: 6 -0.242899963562E+04 0.17972E-04 -0.17591E-04 2022 0.129E-02 0.168E-02
DAV: 7 -0.242899963312E+04 0.24992E-05 -0.22946E-05 1374 0.663E-03
305 F= -.24289996E+04 E0= -.24290802E+04 d E =-.369137E-02
curvature: -5.39 expect dE=-0.541E-01 dE for cont linesearch -0.169E-06
trial: gam= 0.87737 g(F)= 0.100E-01 g(S)= 0.000E+00 ort =-0.753E-04 (trialstep = 0.464E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899872787E+04 0.90775E-03 -0.24184E+00 1704 0.189E+00 0.357E-01
DAV: 2 -0.242900318667E+04 -0.44588E-02 -0.52048E-02 1959 0.252E-01 0.197E-01
DAV: 3 -0.242900286915E+04 0.31753E-03 -0.16606E-03 2103 0.493E-02 0.141E-01
DAV: 4 -0.242900282993E+04 0.39215E-04 -0.25367E-03 2337 0.449E-02 0.131E-01
DAV: 5 -0.242900265248E+04 0.17745E-03 -0.18856E-03 2220 0.406E-02 0.519E-02
DAV: 6 -0.242900263843E+04 0.14055E-04 -0.46539E-04 2031 0.197E-02 0.268E-02
DAV: 7 -0.242900263177E+04 0.66568E-05 -0.49104E-05 1734 0.943E-03
306 F= -.24290026E+04 E0= -.24290839E+04 d E =-.299865E-02
trial-energy change: -0.002999 1 .order -0.003012 -0.004627 -0.001396
step: 0.6645(harm= 0.6645) dis= 0.00710 next Energy= -2429.002946 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900215947E+04 0.47896E-03 -0.45201E-01 1704 0.816E-01 0.157E-01
DAV: 2 -0.242900300822E+04 -0.84876E-03 -0.98683E-03 1968 0.110E-01 0.848E-02
DAV: 3 -0.242900294738E+04 0.60844E-04 -0.28785E-04 2094 0.216E-02 0.599E-02
DAV: 4 -0.242900294281E+04 0.45719E-05 -0.45348E-04 2292 0.200E-02 0.576E-02
DAV: 5 -0.242900290506E+04 0.37751E-04 -0.37125E-04 2175 0.182E-02 0.236E-02
DAV: 6 -0.242900290138E+04 0.36818E-05 -0.91191E-05 1743 0.897E-03
307 F= -.24290029E+04 E0= -.24290847E+04 d E =-.326826E-02
curvature: -4.96 expect dE=-0.429E-01 dE for cont linesearch -0.719E-06
trial: gam= 0.84626 g(F)= 0.864E-02 g(S)= 0.000E+00 ort =-0.147E-03 (trialstep = 0.504E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900211963E+04 0.78543E-03 -0.21467E+00 1704 0.178E+00 0.339E-01
DAV: 2 -0.242900611765E+04 -0.39980E-02 -0.47061E-02 1977 0.238E-01 0.196E-01
DAV: 3 -0.242900590601E+04 0.21164E-03 -0.36265E-03 2220 0.538E-02 0.167E-01
DAV: 4 -0.242900571399E+04 0.19202E-03 -0.34420E-03 2265 0.419E-02 0.115E-01
DAV: 5 -0.242900561903E+04 0.94965E-04 -0.12335E-03 2076 0.384E-02 0.437E-02
DAV: 6 -0.242900560348E+04 0.15546E-04 -0.34258E-04 2022 0.188E-02 0.242E-02
DAV: 7 -0.242900559656E+04 0.69210E-05 -0.41800E-05 1680 0.922E-03
308 F= -.24290056E+04 E0= -.24290873E+04 d E =-.269519E-02
trial-energy change: -0.002695 1 .order -0.002695 -0.004292 -0.001098
step: 0.6775(harm= 0.6775) dis= 0.00625 next Energy= -2429.005786 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900534156E+04 0.26193E-03 -0.25422E-01 1704 0.612E-01 0.118E-01
DAV: 2 -0.242900582883E+04 -0.48728E-03 -0.56720E-03 1977 0.827E-02 0.675E-02
DAV: 3 -0.242900580351E+04 0.25320E-04 -0.44261E-04 2256 0.187E-02 0.575E-02
DAV: 4 -0.242900578096E+04 0.22551E-04 -0.40621E-04 1968 0.146E-02 0.401E-02
DAV: 5 -0.242900576853E+04 0.12434E-04 -0.14723E-04 1959 0.139E-02 0.157E-02
DAV: 6 -0.242900576628E+04 0.22487E-05 -0.40903E-05 1446 0.691E-03
309 F= -.24290058E+04 E0= -.24290873E+04 d E =-.286490E-02
curvature: -4.58 expect dE=-0.378E-01 dE for cont linesearch -0.201E-05
trial: gam= 0.94523 g(F)= 0.826E-02 g(S)= 0.000E+00 ort =-0.225E-03 (trialstep = 0.539E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900463696E+04 0.11316E-02 -0.24349E+00 1704 0.189E+00 0.363E-01
DAV: 2 -0.242900914843E+04 -0.45115E-02 -0.53862E-02 1959 0.255E-01 0.211E-01
DAV: 3 -0.242900888662E+04 0.26180E-03 -0.49567E-03 2256 0.606E-02 0.185E-01
DAV: 4 -0.242900862071E+04 0.26591E-03 -0.40165E-03 2301 0.448E-02 0.119E-01
DAV: 5 -0.242900853857E+04 0.82135E-04 -0.14526E-03 2112 0.431E-02 0.594E-02
DAV: 6 -0.242900849338E+04 0.45195E-04 -0.50543E-04 2049 0.231E-02 0.261E-02
DAV: 7 -0.242900848663E+04 0.67482E-05 -0.61055E-05 1932 0.107E-02
310 F= -.24290085E+04 E0= -.24290896E+04 d E =-.272035E-02
trial-energy change: -0.002720 1 .order -0.002727 -0.004336 -0.001118
step: 0.7260(harm= 0.7260) dis= 0.00653 next Energy= -2429.008688 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900816673E+04 0.32665E-03 -0.29434E-01 1704 0.659E-01 0.128E-01
DAV: 2 -0.242900872769E+04 -0.56096E-03 -0.66435E-03 1968 0.896E-02 0.739E-02
DAV: 3 -0.242900869501E+04 0.32678E-04 -0.62676E-04 2274 0.216E-02 0.646E-02
DAV: 4 -0.242900866171E+04 0.33296E-04 -0.49347E-04 2274 0.159E-02 0.416E-02
DAV: 5 -0.242900864777E+04 0.13943E-04 -0.16171E-04 2031 0.159E-02 0.205E-02
DAV: 6 -0.242900864186E+04 0.59084E-05 -0.62184E-05 1644 0.858E-03
311 F= -.24290086E+04 E0= -.24290895E+04 d E =-.287558E-02
curvature: -4.99 expect dE=-0.464E-01 dE for cont linesearch -0.289E-05
trial: gam= 1.12715 g(F)= 0.930E-02 g(S)= 0.000E+00 ort =-0.253E-03 (trialstep = 0.427E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900814899E+04 0.49878E-03 -0.20084E+00 1704 0.172E+00 0.325E-01
DAV: 2 -0.242901185846E+04 -0.37095E-02 -0.44062E-02 1950 0.230E-01 0.192E-01
DAV: 3 -0.242901166081E+04 0.19765E-03 -0.41701E-03 2283 0.529E-02 0.166E-01
DAV: 4 -0.242901145012E+04 0.21069E-03 -0.32998E-03 2346 0.401E-02 0.108E-01
DAV: 5 -0.242901139437E+04 0.55756E-04 -0.12178E-03 2085 0.372E-02 0.542E-02
DAV: 6 -0.242901135628E+04 0.38085E-04 -0.41070E-04 2040 0.201E-02 0.229E-02
DAV: 7 -0.242901135180E+04 0.44768E-05 -0.45330E-05 1761 0.901E-03
312 F= -.24290114E+04 E0= -.24290927E+04 d E =-.270994E-02
trial-energy change: -0.002710 1 .order -0.002707 -0.003850 -0.001563
step: 0.7190(harm= 0.7190) dis= 0.00751 next Energy= -2429.011883 (dE=-0.324E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901031835E+04 0.10379E-02 -0.93909E-01 1704 0.118E+00 0.224E-01
DAV: 2 -0.242901207528E+04 -0.17569E-02 -0.20728E-02 1950 0.158E-01 0.131E-01
DAV: 3 -0.242901198378E+04 0.91496E-04 -0.19392E-03 2292 0.360E-02 0.113E-01
DAV: 4 -0.242901188527E+04 0.98516E-04 -0.15432E-03 2328 0.276E-02 0.743E-02
DAV: 5 -0.242901185505E+04 0.30214E-04 -0.54805E-04 2067 0.257E-02 0.365E-02
DAV: 6 -0.242901183745E+04 0.17604E-04 -0.18806E-04 2067 0.140E-02 0.159E-02
DAV: 7 -0.242901183439E+04 0.30553E-05 -0.21550E-05 1410 0.668E-03
313 F= -.24290118E+04 E0= -.24290937E+04 d E =-.319253E-02
curvature: -5.95 expect dE=-0.570E-01 dE for cont linesearch -0.153E-05
trial: gam= 1.00195 g(F)= 0.957E-02 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.456E+00)
search vector abs. value= 0.159E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901065497E+04 0.11825E-02 -0.24664E+00 1704 0.190E+00 0.349E-01
DAV: 2 -0.242901517817E+04 -0.45232E-02 -0.52722E-02 1968 0.253E-01 0.198E-01
DAV: 3 -0.242901486829E+04 0.30988E-03 -0.20144E-03 2130 0.478E-02 0.144E-01
DAV: 4 -0.242901487278E+04 -0.44890E-05 -0.36762E-03 2427 0.451E-02 0.143E-01
DAV: 5 -0.242901464074E+04 0.23203E-03 -0.17094E-03 2202 0.397E-02 0.337E-02
DAV: 6 -0.242901465582E+04 -0.15079E-04 -0.27819E-04 1986 0.177E-02 0.257E-02
DAV: 7 -0.242901464941E+04 0.64130E-05 -0.40480E-05 1608 0.840E-03
314 F= -.24290146E+04 E0= -.24290964E+04 d E =-.281502E-02
trial-energy change: -0.002815 1 .order -0.002820 -0.004272 -0.001368
step: 0.6704(harm= 0.6704) dis= 0.00716 next Energy= -2429.014977 (dE=-0.314E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901406369E+04 0.59213E-03 -0.54846E-01 1704 0.898E-01 0.167E-01
DAV: 2 -0.242901508698E+04 -0.10233E-02 -0.11864E-02 1977 0.120E-01 0.931E-02
DAV: 3 -0.242901501864E+04 0.68336E-04 -0.44103E-04 2130 0.230E-02 0.665E-02
DAV: 4 -0.242901502150E+04 -0.28553E-05 -0.79702E-04 2364 0.218E-02 0.679E-02
DAV: 5 -0.242901496949E+04 0.52011E-04 -0.42289E-04 2238 0.194E-02 0.184E-02
DAV: 6 -0.242901497116E+04 -0.16681E-05 -0.69507E-05 1788 0.882E-03
315 F= -.24290150E+04 E0= -.24290966E+04 d E =-.313676E-02
curvature: -5.68 expect dE=-0.486E-01 dE for cont linesearch -0.457E-07
trial: gam= 0.85627 g(F)= 0.856E-02 g(S)= 0.000E+00 ort =-0.358E-04 (trialstep = 0.499E+00)
search vector abs. value= 0.125E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901371315E+04 0.12563E-02 -0.24434E+00 1704 0.190E+00 0.359E-01
DAV: 2 -0.242901821710E+04 -0.45039E-02 -0.53014E-02 1950 0.255E-01 0.196E-01
DAV: 3 -0.242901786503E+04 0.35207E-03 -0.16665E-03 2103 0.493E-02 0.132E-01
DAV: 4 -0.242901780216E+04 0.62876E-04 -0.18315E-03 2202 0.432E-02 0.111E-01
DAV: 5 -0.242901768208E+04 0.12007E-03 -0.15658E-03 2202 0.397E-02 0.641E-02
DAV: 6 -0.242901764735E+04 0.34736E-04 -0.58713E-04 2058 0.199E-02 0.275E-02
DAV: 7 -0.242901764219E+04 0.51536E-05 -0.57055E-05 1788 0.981E-03
316 F= -.24290176E+04 E0= -.24290989E+04 d E =-.267104E-02
trial-energy change: -0.002671 1 .order -0.002667 -0.004250 -0.001084
step: 0.6693(harm= 0.6693) dis= 0.00649 next Energy= -2429.017824 (dE=-0.285E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901733797E+04 0.30937E-03 -0.28710E-01 1704 0.651E-01 0.126E-01
DAV: 2 -0.242901788127E+04 -0.54329E-03 -0.63394E-03 1968 0.883E-02 0.669E-02
DAV: 3 -0.242901783826E+04 0.43012E-04 -0.17066E-04 2103 0.173E-02 0.446E-02
DAV: 4 -0.242901783131E+04 0.69436E-05 -0.20109E-04 2094 0.155E-02 0.372E-02
DAV: 5 -0.242901781378E+04 0.17528E-04 -0.16530E-04 2094 0.142E-02 0.205E-02
DAV: 6 -0.242901781015E+04 0.36385E-05 -0.61393E-05 1356 0.688E-03
317 F= -.24290178E+04 E0= -.24290989E+04 d E =-.283899E-02
curvature: -4.91 expect dE=-0.410E-01 dE for cont linesearch -0.172E-06
trial: gam= 0.99896 g(F)= 0.836E-02 g(S)= 0.000E+00 ort =-0.662E-04 (trialstep = 0.501E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901641452E+04 0.13993E-02 -0.25621E+00 1704 0.194E+00 0.364E-01
DAV: 2 -0.242902111286E+04 -0.46983E-02 -0.55365E-02 1968 0.259E-01 0.203E-01
DAV: 3 -0.242902077168E+04 0.34118E-03 -0.23000E-03 2094 0.525E-02 0.144E-01
DAV: 4 -0.242902064619E+04 0.12549E-03 -0.19841E-03 2238 0.435E-02 0.114E-01
DAV: 5 -0.242902057318E+04 0.73006E-04 -0.19282E-03 2202 0.409E-02 0.789E-02
DAV: 6 -0.242902050376E+04 0.69420E-04 -0.83526E-04 2121 0.226E-02 0.265E-02
DAV: 7 -0.242902050154E+04 0.22282E-05 -0.66505E-05 1923 0.106E-02
318 F= -.24290205E+04 E0= -.24291024E+04 d E =-.269139E-02
trial-energy change: -0.002691 1 .order -0.002696 -0.004153 -0.001239
step: 0.7137(harm= 0.7137) dis= 0.00725 next Energy= -2429.020770 (dE=-0.296E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901996530E+04 0.53847E-03 -0.46352E-01 1704 0.825E-01 0.157E-01
DAV: 2 -0.242902083314E+04 -0.86784E-03 -0.10143E-02 1968 0.111E-01 0.864E-02
DAV: 3 -0.242902077006E+04 0.63078E-04 -0.37668E-04 2094 0.228E-02 0.610E-02
DAV: 4 -0.242902074780E+04 0.22257E-04 -0.34871E-04 2184 0.192E-02 0.490E-02
DAV: 5 -0.242902072995E+04 0.17855E-04 -0.35469E-04 2184 0.181E-02 0.335E-02
DAV: 6 -0.242902071663E+04 0.13316E-04 -0.14691E-04 1725 0.999E-03 0.117E-02
DAV: 7 -0.242902071530E+04 0.13313E-05 -0.13606E-05 1203 0.536E-03
319 F= -.24290207E+04 E0= -.24291031E+04 d E =-.290516E-02
curvature: -5.72 expect dE=-0.473E-01 dE for cont linesearch -0.161E-05
trial: gam= 0.99539 g(F)= 0.827E-02 g(S)= 0.000E+00 ort =-0.194E-03 (trialstep = 0.517E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901853884E+04 0.21778E-02 -0.28814E+00 1704 0.205E+00 0.371E-01
DAV: 2 -0.242902379586E+04 -0.52570E-02 -0.61224E-02 1968 0.273E-01 0.209E-01
DAV: 3 -0.242902337995E+04 0.41591E-03 -0.12547E-03 2085 0.468E-02 0.133E-01
DAV: 4 -0.242902335127E+04 0.28678E-04 -0.17746E-03 2130 0.495E-02 0.107E-01
DAV: 5 -0.242902320263E+04 0.14864E-03 -0.13323E-03 2193 0.360E-02 0.480E-02
DAV: 6 -0.242902319330E+04 0.93273E-05 -0.31610E-04 2058 0.151E-02 0.295E-02
DAV: 7 -0.242902318505E+04 0.82499E-05 -0.48768E-05 1608 0.886E-03
320 F= -.24290232E+04 E0= -.24291054E+04 d E =-.246975E-02
trial-energy change: -0.002470 1 .order -0.002480 -0.004180 -0.000780
step: 0.6362(harm= 0.6362) dis= 0.00665 next Energy= -2429.023285 (dE=-0.257E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902300865E+04 0.18465E-03 -0.15208E-01 1704 0.472E-01 0.888E-02
DAV: 2 -0.242902329940E+04 -0.29075E-03 -0.33495E-03 1977 0.638E-02 0.478E-02
DAV: 3 -0.242902327868E+04 0.20723E-04 -0.70139E-05 2031 0.114E-02 0.303E-02
DAV: 4 -0.242902327607E+04 0.26018E-05 -0.11216E-04 1977 0.118E-02 0.214E-02
DAV: 5 -0.242902326824E+04 0.78291E-05 -0.66291E-05 1419 0.817E-03
321 F= -.24290233E+04 E0= -.24291054E+04 d E =-.255294E-02
curvature: -5.50 expect dE=-0.421E-01 dE for cont linesearch -0.366E-07
trial: gam= 0.86333 g(F)= 0.765E-02 g(S)= 0.000E+00 ort = 0.305E-04 (trialstep = 0.541E+00)
search vector abs. value= 0.112E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902172015E+04 0.15559E-02 -0.25869E+00 1704 0.195E+00 0.364E-01
DAV: 2 -0.242902642157E+04 -0.47014E-02 -0.55271E-02 1986 0.260E-01 0.197E-01
DAV: 3 -0.242902604186E+04 0.37971E-03 -0.15292E-03 2076 0.467E-02 0.130E-01
DAV: 4 -0.242902603559E+04 0.62752E-05 -0.29737E-03 2328 0.485E-02 0.128E-01
DAV: 5 -0.242902584525E+04 0.19034E-03 -0.20978E-03 2292 0.395E-02 0.480E-02
DAV: 6 -0.242902584120E+04 0.40519E-05 -0.30868E-04 2013 0.175E-02 0.284E-02
DAV: 7 -0.242902583277E+04 0.84245E-05 -0.50486E-05 1815 0.954E-03
322 F= -.24290258E+04 E0= -.24291073E+04 d E =-.256453E-02
trial-energy change: -0.002565 1 .order -0.002551 -0.004152 -0.000951
step: 0.7020(harm= 0.7020) dis= 0.00658 next Energy= -2429.025961 (dE=-0.269E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902558525E+04 0.25595E-03 -0.22870E-01 1704 0.579E-01 0.111E-01
DAV: 2 -0.242902601363E+04 -0.42838E-03 -0.50119E-03 1986 0.785E-02 0.585E-02
DAV: 3 -0.242902597838E+04 0.35248E-04 -0.11897E-04 2085 0.145E-02 0.376E-02
DAV: 4 -0.242902597170E+04 0.66846E-05 -0.20150E-04 2085 0.154E-02 0.312E-02
DAV: 5 -0.242902595676E+04 0.14934E-04 -0.15045E-04 1941 0.116E-02 0.129E-02
DAV: 6 -0.242902595630E+04 0.46371E-06 -0.24914E-05 1203 0.517E-03
323 F= -.24290260E+04 E0= -.24291070E+04 d E =-.268806E-02
curvature: -5.12 expect dE=-0.407E-01 dE for cont linesearch -0.207E-06
trial: gam= 1.06559 g(F)= 0.795E-02 g(S)= 0.000E+00 ort =-0.673E-04 (trialstep = 0.476E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902467233E+04 0.12844E-02 -0.23822E+00 1704 0.187E+00 0.345E-01
DAV: 2 -0.242902906108E+04 -0.43888E-02 -0.52079E-02 1950 0.250E-01 0.206E-01
DAV: 3 -0.242902883709E+04 0.22399E-03 -0.49282E-03 2256 0.571E-02 0.181E-01
DAV: 4 -0.242902858152E+04 0.25557E-03 -0.38396E-03 2310 0.428E-02 0.116E-01
DAV: 5 -0.242902849731E+04 0.84205E-04 -0.12278E-03 2049 0.401E-02 0.523E-02
DAV: 6 -0.242902846510E+04 0.32216E-04 -0.44777E-04 2040 0.219E-02 0.240E-02
DAV: 7 -0.242902846019E+04 0.49039E-05 -0.51558E-05 1869 0.971E-03
324 F= -.24290285E+04 E0= -.24291102E+04 d E =-.250389E-02
trial-energy change: -0.002504 1 .order -0.002503 -0.003746 -0.001261
step: 0.7171(harm= 0.7171) dis= 0.00734 next Energy= -2429.028780 (dE=-0.282E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902776238E+04 0.70271E-03 -0.61352E-01 1704 0.949E-01 0.178E-01
DAV: 2 -0.242902891210E+04 -0.11497E-02 -0.13546E-02 1977 0.127E-01 0.104E-01
DAV: 3 -0.242902885425E+04 0.57853E-04 -0.12642E-03 2274 0.290E-02 0.911E-02
DAV: 4 -0.242902878935E+04 0.64898E-04 -0.98132E-04 2328 0.219E-02 0.594E-02
DAV: 5 -0.242902876390E+04 0.25448E-04 -0.30610E-04 2022 0.209E-02 0.270E-02
DAV: 6 -0.242902875461E+04 0.92861E-05 -0.11619E-04 2022 0.116E-02 0.126E-02
DAV: 7 -0.242902875230E+04 0.23150E-05 -0.14040E-05 1185 0.569E-03
325 F= -.24290288E+04 E0= -.24291110E+04 d E =-.279600E-02
curvature: -6.14 expect dE=-0.532E-01 dE for cont linesearch -0.234E-06
trial: gam= 1.06528 g(F)= 0.867E-02 g(S)= 0.000E+00 ort =-0.716E-04 (trialstep = 0.437E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902736463E+04 0.13900E-02 -0.24409E+00 1704 0.189E+00 0.340E-01
DAV: 2 -0.242903184166E+04 -0.44770E-02 -0.52271E-02 1923 0.252E-01 0.200E-01
DAV: 3 -0.242903159605E+04 0.24562E-03 -0.33006E-03 2211 0.529E-02 0.168E-01
DAV: 4 -0.242903142679E+04 0.16926E-03 -0.35414E-03 2310 0.421E-02 0.124E-01
DAV: 5 -0.242903129302E+04 0.13377E-03 -0.12895E-03 2067 0.397E-02 0.378E-02
DAV: 6 -0.242903129208E+04 0.93831E-06 -0.32485E-04 1995 0.185E-02 0.247E-02
DAV: 7 -0.242903128571E+04 0.63755E-05 -0.41300E-05 1653 0.865E-03
326 F= -.24290313E+04 E0= -.24291138E+04 d E =-.253341E-02
trial-energy change: -0.002533 1 .order -0.002527 -0.003760 -0.001294
step: 0.6669(harm= 0.6669) dis= 0.00715 next Energy= -2429.031619 (dE=-0.287E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903050313E+04 0.78895E-03 -0.67283E-01 1704 0.994E-01 0.181E-01
DAV: 2 -0.242903176133E+04 -0.12582E-02 -0.14572E-02 1932 0.133E-01 0.105E-01
DAV: 3 -0.242903169623E+04 0.65104E-04 -0.91782E-04 2211 0.280E-02 0.874E-02
DAV: 4 -0.242903165081E+04 0.45416E-04 -0.95616E-04 2310 0.223E-02 0.652E-02
DAV: 5 -0.242903161612E+04 0.34697E-04 -0.37518E-04 2067 0.212E-02 0.217E-02
DAV: 6 -0.242903161418E+04 0.19393E-05 -0.98766E-05 1941 0.101E-02
327 F= -.24290316E+04 E0= -.24291143E+04 d E =-.286188E-02
curvature: -6.26 expect dE=-0.530E-01 dE for cont linesearch -0.212E-05
trial: gam= 0.98132 g(F)= 0.846E-02 g(S)= 0.000E+00 ort =-0.234E-03 (trialstep = 0.477E+00)
search vector abs. value= 0.163E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902934698E+04 0.22691E-02 -0.29605E+00 1704 0.208E+00 0.379E-01
DAV: 2 -0.242903474106E+04 -0.53941E-02 -0.62610E-02 1941 0.276E-01 0.210E-01
DAV: 3 -0.242903432542E+04 0.41564E-03 -0.13988E-03 2076 0.475E-02 0.134E-01
DAV: 4 -0.242903427066E+04 0.54756E-04 -0.21103E-03 2148 0.496E-02 0.106E-01
DAV: 5 -0.242903413535E+04 0.13532E-03 -0.16846E-03 2193 0.364E-02 0.456E-02
DAV: 6 -0.242903412852E+04 0.68215E-05 -0.29367E-04 2049 0.157E-02 0.303E-02
DAV: 7 -0.242903411929E+04 0.92374E-05 -0.48492E-05 1590 0.877E-03
328 F= -.24290341E+04 E0= -.24291163E+04 d E =-.250511E-02
trial-energy change: -0.002505 1 .order -0.002478 -0.003927 -0.001029
step: 0.6467(harm= 0.6467) dis= 0.00660 next Energy= -2429.034275 (dE=-0.266E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903367569E+04 0.45284E-03 -0.37337E-01 1704 0.740E-01 0.138E-01
DAV: 2 -0.242903437176E+04 -0.69607E-03 -0.80332E-03 1959 0.989E-02 0.743E-02
DAV: 3 -0.242903431894E+04 0.52822E-04 -0.17539E-04 2094 0.180E-02 0.479E-02
DAV: 4 -0.242903431553E+04 0.34058E-05 -0.26988E-04 2103 0.180E-02 0.409E-02
DAV: 5 -0.242903429077E+04 0.24760E-04 -0.20611E-04 2094 0.151E-02 0.188E-02
DAV: 6 -0.242903428887E+04 0.19048E-05 -0.51984E-05 1401 0.665E-03
329 F= -.24290343E+04 E0= -.24291162E+04 d E =-.267469E-02
curvature: -6.42 expect dE=-0.474E-01 dE for cont linesearch -0.230E-06
trial: gam= 0.82093 g(F)= 0.737E-02 g(S)= 0.000E+00 ort =-0.766E-04 (trialstep = 0.511E+00)
search vector abs. value= 0.117E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903240095E+04 0.18898E-02 -0.25160E+00 1704 0.193E+00 0.363E-01
DAV: 2 -0.242903707492E+04 -0.46740E-02 -0.54276E-02 1950 0.257E-01 0.192E-01
DAV: 3 -0.242903672091E+04 0.35402E-03 -0.14160E-03 2139 0.455E-02 0.128E-01
DAV: 4 -0.242903679221E+04 -0.71298E-04 -0.32331E-03 2418 0.469E-02 0.159E-01
DAV: 5 -0.242903651369E+04 0.27851E-03 -0.24891E-03 2346 0.398E-02 0.375E-02
DAV: 6 -0.242903653416E+04 -0.20471E-04 -0.23625E-04 2013 0.165E-02 0.269E-02
DAV: 7 -0.242903652720E+04 0.69683E-05 -0.40393E-05 1617 0.806E-03
330 F= -.24290365E+04 E0= -.24291191E+04 d E =-.223833E-02
trial-energy change: -0.002238 1 .order -0.002202 -0.003737 -0.000668
step: 0.6225(harm= 0.6225) dis= 0.00525 next Energy= -2429.036564 (dE=-0.227E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903638793E+04 0.14624E-03 -0.11958E-01 1704 0.420E-01 0.824E-02
DAV: 2 -0.242903661751E+04 -0.22959E-03 -0.26580E-03 1977 0.570E-02 0.419E-02
DAV: 3 -0.242903659928E+04 0.18233E-04 -0.60044E-05 1869 0.110E-02 0.269E-02
DAV: 4 -0.242903659618E+04 0.31001E-05 -0.10592E-04 1671 0.110E-02 0.229E-02
DAV: 5 -0.242903658808E+04 0.81014E-05 -0.76064E-05 1392 0.885E-03
331 F= -.24290366E+04 E0= -.24291194E+04 d E =-.229921E-02
curvature: -5.00 expect dE=-0.351E-01 dE for cont linesearch -0.869E-07
trial: gam= 0.96124 g(F)= 0.703E-02 g(S)= 0.000E+00 ort =-0.452E-04 (trialstep = 0.533E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903445112E+04 0.21451E-02 -0.26987E+00 1704 0.199E+00 0.358E-01
DAV: 2 -0.242903940835E+04 -0.49572E-02 -0.57599E-02 1950 0.265E-01 0.199E-01
DAV: 3 -0.242903905780E+04 0.35055E-03 -0.15279E-03 2121 0.456E-02 0.133E-01
DAV: 4 -0.242903914446E+04 -0.86658E-04 -0.34708E-03 2427 0.473E-02 0.167E-01
DAV: 5 -0.242903885122E+04 0.29325E-03 -0.26556E-03 2364 0.400E-02 0.383E-02
DAV: 6 -0.242903887427E+04 -0.23054E-04 -0.24119E-04 1977 0.166E-02 0.275E-02
DAV: 7 -0.242903886763E+04 0.66403E-05 -0.45832E-05 1653 0.845E-03
332 F= -.24290389E+04 E0= -.24291218E+04 d E =-.227955E-02
trial-energy change: -0.002280 1 .order -0.002254 -0.003724 -0.000784
step: 0.6758(harm= 0.6758) dis= 0.00535 next Energy= -2429.038947 (dE=-0.236E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903864026E+04 0.23401E-03 -0.19261E-01 1704 0.532E-01 0.983E-02
DAV: 2 -0.242903900876E+04 -0.36850E-03 -0.42208E-03 1977 0.717E-02 0.529E-02
DAV: 3 -0.242903898406E+04 0.24699E-04 -0.95553E-05 2076 0.123E-02 0.346E-02
DAV: 4 -0.242903898929E+04 -0.52279E-05 -0.24468E-04 2175 0.132E-02 0.410E-02
DAV: 5 -0.242903897105E+04 0.18239E-04 -0.17018E-04 1689 0.101E-02 0.110E-02
DAV: 6 -0.242903897191E+04 -0.86277E-06 -0.16437E-05 1140 0.440E-03
333 F= -.24290390E+04 E0= -.24291220E+04 d E =-.238384E-02
curvature: -5.59 expect dE=-0.374E-01 dE for cont linesearch -0.325E-07
trial: gam= 0.91375 g(F)= 0.670E-02 g(S)= 0.000E+00 ort = 0.259E-04 (trialstep = 0.562E+00)
search vector abs. value= 0.103E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903668737E+04 0.22837E-02 -0.26760E+00 1704 0.198E+00 0.368E-01
DAV: 2 -0.242904156681E+04 -0.48794E-02 -0.57110E-02 1968 0.264E-01 0.197E-01
DAV: 3 -0.242904117721E+04 0.38961E-03 -0.11403E-03 2076 0.454E-02 0.126E-01
DAV: 4 -0.242904115176E+04 0.25445E-04 -0.21493E-03 2211 0.502E-02 0.118E-01
DAV: 5 -0.242904098516E+04 0.16660E-03 -0.16647E-03 2310 0.356E-02 0.435E-02
DAV: 6 -0.242904098188E+04 0.32858E-05 -0.22559E-04 2004 0.160E-02 0.273E-02
DAV: 7 -0.242904097311E+04 0.87687E-05 -0.53007E-05 1788 0.965E-03
334 F= -.24290410E+04 E0= -.24291228E+04 d E =-.200119E-02
trial-energy change: -0.002001 1 .order -0.002002 -0.003777 -0.000228
step: 0.5980(harm= 0.5980) dis= 0.00452 next Energy= -2429.040982 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904095041E+04 0.31463E-04 -0.11171E-02 1752 0.129E-01 0.279E-02
DAV: 2 -0.242904097008E+04 -0.19666E-04 -0.27278E-04 2058 0.189E-02 0.141E-02
DAV: 3 -0.242904096643E+04 0.36489E-05 -0.15066E-05 1338 0.552E-03
335 F= -.24290410E+04 E0= -.24291226E+04 d E =-.199452E-02
curvature: -4.59 expect dE=-0.249E-01 dE for cont linesearch -0.209E-07
trial: gam= 0.81651 g(F)= 0.543E-02 g(S)= 0.000E+00 ort =-0.217E-04 (trialstep = 0.569E+00)
search vector abs. value= 0.741E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903942138E+04 0.15487E-02 -0.20458E+00 1704 0.174E+00 0.330E-01
DAV: 2 -0.242904326146E+04 -0.38401E-02 -0.45401E-02 1977 0.234E-01 0.191E-01
DAV: 3 -0.242904307164E+04 0.18982E-03 -0.39929E-03 2265 0.528E-02 0.172E-01
DAV: 4 -0.242904283181E+04 0.23984E-03 -0.32149E-03 2328 0.393E-02 0.108E-01
DAV: 5 -0.242904274729E+04 0.84519E-04 -0.11859E-03 2031 0.380E-02 0.428E-02
DAV: 6 -0.242904273094E+04 0.16349E-04 -0.46868E-04 2049 0.196E-02 0.218E-02
DAV: 7 -0.242904272667E+04 0.42675E-05 -0.39128E-05 1653 0.841E-03
336 F= -.24290427E+04 E0= -.24291248E+04 d E =-.176024E-02
trial-energy change: -0.001760 1 .order -0.001773 -0.003079 -0.000466
step: 0.6707(harm= 0.6707) dis= 0.00483 next Energy= -2429.042781 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904264694E+04 0.84000E-04 -0.65361E-02 1716 0.311E-01 0.617E-02
DAV: 2 -0.242904277763E+04 -0.13069E-03 -0.15107E-03 1995 0.427E-02 0.333E-02
DAV: 3 -0.242904277103E+04 0.65980E-05 -0.11365E-04 1644 0.937E-03 0.281E-02
DAV: 4 -0.242904276530E+04 0.57349E-05 -0.95637E-05 1338 0.735E-03
337 F= -.24290428E+04 E0= -.24291249E+04 d E =-.179887E-02
curvature: -4.60 expect dE=-0.266E-01 dE for cont linesearch -0.129E-05
trial: gam= 1.03988 g(F)= 0.580E-02 g(S)= 0.000E+00 ort = 0.144E-03 (trialstep = 0.507E+00)
search vector abs. value= 0.863E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904160866E+04 0.11624E-02 -0.18859E+00 1704 0.167E+00 0.304E-01
DAV: 2 -0.242904503324E+04 -0.34246E-02 -0.40098E-02 1968 0.222E-01 0.168E-01
DAV: 3 -0.242904480189E+04 0.23136E-03 -0.14908E-03 2139 0.420E-02 0.124E-01
DAV: 4 -0.242904477222E+04 0.29661E-04 -0.22690E-03 2427 0.376E-02 0.119E-01
DAV: 5 -0.242904461029E+04 0.16193E-03 -0.12398E-03 2175 0.354E-02 0.312E-02
DAV: 6 -0.242904461722E+04 -0.69256E-05 -0.27804E-04 2013 0.164E-02 0.221E-02
DAV: 7 -0.242904461144E+04 0.57781E-05 -0.29986E-05 1455 0.737E-03
338 F= -.24290446E+04 E0= -.24291275E+04 d E =-.184614E-02
trial-energy change: -0.001846 1 .order -0.001888 -0.003013 -0.000763
step: 0.7098(harm= 0.6783) dis= 0.00563 next Energy= -2429.044762 (dE=-0.200E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904423033E+04 0.38689E-03 -0.30495E-01 1704 0.670E-01 0.124E-01
DAV: 2 -0.242904480398E+04 -0.57365E-03 -0.66759E-03 1977 0.903E-02 0.670E-02
DAV: 3 -0.242904476299E+04 0.40992E-04 -0.23169E-04 2103 0.171E-02 0.470E-02
DAV: 4 -0.242904475906E+04 0.39217E-05 -0.33491E-04 2229 0.156E-02 0.469E-02
DAV: 5 -0.242904473451E+04 0.24558E-04 -0.22960E-04 2094 0.145E-02 0.182E-02
DAV: 6 -0.242904473199E+04 0.25198E-05 -0.61152E-05 1536 0.742E-03
339 F= -.24290447E+04 E0= -.24291280E+04 d E =-.196669E-02
curvature: -4.75 expect dE=-0.333E-01 dE for cont linesearch -0.369E-05
trial: gam= 1.22141 g(F)= 0.701E-02 g(S)= 0.000E+00 ort =-0.259E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904421212E+04 0.52238E-03 -0.13554E+00 1704 0.141E+00 0.251E-01
DAV: 2 -0.242904671624E+04 -0.25041E-02 -0.28846E-02 1941 0.186E-01 0.139E-01
DAV: 3 -0.242904653765E+04 0.17859E-03 -0.56746E-04 2085 0.309E-02 0.894E-02
DAV: 4 -0.242904656459E+04 -0.26947E-04 -0.12808E-03 2274 0.346E-02 0.970E-02
DAV: 5 -0.242904645213E+04 0.11247E-03 -0.92342E-04 2337 0.259E-02 0.273E-02
DAV: 6 -0.242904645631E+04 -0.41835E-05 -0.10424E-04 1932 0.105E-02 0.181E-02
DAV: 7 -0.242904645318E+04 0.31302E-05 -0.21611E-05 1158 0.626E-03
340 F= -.24290465E+04 E0= -.24291293E+04 d E =-.172119E-02
trial-energy change: -0.001721 1 .order -0.001704 -0.002340 -0.001068
step: 0.6428(harm= 0.6428) dis= 0.00623 next Energy= -2429.046884 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904530624E+04 0.11501E-02 -0.95469E-01 1704 0.118E+00 0.211E-01
DAV: 2 -0.242904707579E+04 -0.17696E-02 -0.20365E-02 1950 0.157E-01 0.116E-01
DAV: 3 -0.242904694491E+04 0.13089E-03 -0.37632E-04 2076 0.262E-02 0.741E-02
DAV: 4 -0.242904694631E+04 -0.14044E-05 -0.78177E-04 2220 0.297E-02 0.734E-02
DAV: 5 -0.242904688140E+04 0.64908E-04 -0.57996E-04 2319 0.210E-02 0.242E-02
DAV: 6 -0.242904688133E+04 0.69194E-07 -0.70571E-05 1752 0.880E-03
341 F= -.24290469E+04 E0= -.24291293E+04 d E =-.214935E-02
curvature: -6.49 expect dE=-0.436E-01 dE for cont linesearch -0.797E-06
trial: gam= 0.86625 g(F)= 0.673E-02 g(S)= 0.000E+00 ort =-0.129E-03 (trialstep = 0.408E+00)
search vector abs. value= 0.108E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904608646E+04 0.79495E-03 -0.15089E+00 1704 0.149E+00 0.279E-01
DAV: 2 -0.242904894406E+04 -0.28576E-02 -0.33010E-02 1959 0.200E-01 0.148E-01
DAV: 3 -0.242904873299E+04 0.21107E-03 -0.72454E-04 2094 0.347E-02 0.962E-02
DAV: 4 -0.242904875811E+04 -0.25123E-04 -0.15484E-03 2265 0.367E-02 0.103E-01
DAV: 5 -0.242904863282E+04 0.12529E-03 -0.11018E-03 2301 0.287E-02 0.323E-02
DAV: 6 -0.242904863545E+04 -0.26340E-05 -0.14621E-04 1959 0.122E-02 0.204E-02
DAV: 7 -0.242904863121E+04 0.42482E-05 -0.27996E-05 1266 0.693E-03
342 F= -.24290486E+04 E0= -.24291310E+04 d E =-.174987E-02
trial-energy change: -0.001750 1 .order -0.001747 -0.002700 -0.000795
step: 0.5785(harm= 0.5785) dis= 0.00521 next Energy= -2429.048795 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904833812E+04 0.29733E-03 -0.26327E-01 1704 0.623E-01 0.118E-01
DAV: 2 -0.242904884424E+04 -0.50612E-03 -0.58034E-03 1977 0.840E-02 0.616E-02
DAV: 3 -0.242904880666E+04 0.37585E-04 -0.10770E-04 2085 0.146E-02 0.390E-02
DAV: 4 -0.242904880387E+04 0.27862E-05 -0.18152E-04 2049 0.155E-02 0.309E-02
DAV: 5 -0.242904879087E+04 0.13001E-04 -0.12385E-04 1707 0.107E-02 0.132E-02
DAV: 6 -0.242904879022E+04 0.65388E-06 -0.22047E-05 1086 0.460E-03
343 F= -.24290488E+04 E0= -.24291312E+04 d E =-.190888E-02
curvature: -4.72 expect dE=-0.289E-01 dE for cont linesearch -0.643E-06
trial: gam= 0.92878 g(F)= 0.613E-02 g(S)= 0.000E+00 ort =-0.121E-03 (trialstep = 0.442E+00)
search vector abs. value= 0.990E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904792546E+04 0.86541E-03 -0.16258E+00 1704 0.154E+00 0.282E-01
DAV: 2 -0.242905094333E+04 -0.30179E-02 -0.35001E-02 1941 0.206E-01 0.154E-01
DAV: 3 -0.242905071619E+04 0.22713E-03 -0.89169E-04 2085 0.367E-02 0.102E-01
DAV: 4 -0.242905071039E+04 0.58062E-05 -0.16486E-03 2256 0.366E-02 0.991E-02
DAV: 5 -0.242905061055E+04 0.99841E-04 -0.13014E-03 2292 0.302E-02 0.447E-02
DAV: 6 -0.242905059741E+04 0.13135E-04 -0.22689E-04 2013 0.139E-02 0.227E-02
DAV: 7 -0.242905059266E+04 0.47493E-05 -0.32580E-05 1446 0.751E-03
344 F= -.24290506E+04 E0= -.24291337E+04 d E =-.180244E-02
trial-energy change: -0.001802 1 .order -0.001795 -0.002662 -0.000928
step: 0.6790(harm= 0.6790) dis= 0.00632 next Energy= -2429.050833 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905006181E+04 0.53560E-03 -0.46648E-01 1704 0.828E-01 0.153E-01
DAV: 2 -0.242905093995E+04 -0.87813E-03 -0.10154E-02 1959 0.111E-01 0.828E-02
DAV: 3 -0.242905087262E+04 0.67331E-04 -0.25225E-04 2085 0.204E-02 0.543E-02
DAV: 4 -0.242905086675E+04 0.58696E-05 -0.46683E-04 2202 0.204E-02 0.501E-02
DAV: 5 -0.242905083602E+04 0.30725E-04 -0.34034E-04 2238 0.168E-02 0.216E-02
DAV: 6 -0.242905083362E+04 0.24013E-05 -0.58511E-05 1572 0.755E-03
345 F= -.24290508E+04 E0= -.24291344E+04 d E =-.204340E-02
curvature: -5.58 expect dE=-0.353E-01 dE for cont linesearch -0.268E-06
trial: gam= 0.97863 g(F)= 0.632E-02 g(S)= 0.000E+00 ort =-0.689E-04 (trialstep = 0.480E+00)
search vector abs. value= 0.101E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904951901E+04 0.13170E-02 -0.19066E+00 1704 0.167E+00 0.312E-01
DAV: 2 -0.242905307500E+04 -0.35560E-02 -0.41780E-02 1959 0.225E-01 0.176E-01
DAV: 3 -0.242905286646E+04 0.20855E-03 -0.24786E-03 2184 0.472E-02 0.135E-01
DAV: 4 -0.242905275718E+04 0.10928E-03 -0.22048E-03 2337 0.372E-02 0.110E-01
DAV: 5 -0.242905268333E+04 0.73847E-04 -0.14202E-03 2157 0.356E-02 0.556E-02
DAV: 6 -0.242905264729E+04 0.36037E-04 -0.45213E-04 2031 0.194E-02 0.219E-02
DAV: 7 -0.242905264391E+04 0.33823E-05 -0.48049E-05 1806 0.890E-03
346 F= -.24290526E+04 E0= -.24291355E+04 d E =-.181029E-02
trial-energy change: -0.001810 1 .order -0.001785 -0.003003 -0.000568
step: 0.5918(harm= 0.5918) dis= 0.00574 next Energy= -2429.052685 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905252254E+04 0.12475E-03 -0.10396E-01 1704 0.391E-01 0.753E-02
DAV: 2 -0.242905272371E+04 -0.20117E-03 -0.23420E-03 1977 0.533E-02 0.411E-02
DAV: 3 -0.242905271163E+04 0.12080E-04 -0.12785E-04 1851 0.113E-02 0.308E-02
DAV: 4 -0.242905270631E+04 0.53289E-05 -0.13264E-04 1482 0.933E-03 0.259E-02
DAV: 5 -0.242905270075E+04 0.55573E-05 -0.72198E-05 1473 0.911E-03
347 F= -.24290527E+04 E0= -.24291353E+04 d E =-.186713E-02
curvature: -4.77 expect dE=-0.266E-01 dE for cont linesearch -0.469E-07
trial: gam= 0.90897 g(F)= 0.558E-02 g(S)= 0.000E+00 ort =-0.315E-04 (trialstep = 0.502E+00)
search vector abs. value= 0.889E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905144694E+04 0.12594E-02 -0.18398E+00 1704 0.164E+00 0.300E-01
DAV: 2 -0.242905485977E+04 -0.34128E-02 -0.39473E-02 1932 0.219E-01 0.165E-01
DAV: 3 -0.242905462937E+04 0.23040E-03 -0.11345E-03 2094 0.402E-02 0.116E-01
DAV: 4 -0.242905463530E+04 -0.59333E-05 -0.18600E-03 2409 0.385E-02 0.123E-01
DAV: 5 -0.242905447506E+04 0.16024E-03 -0.15826E-03 2229 0.343E-02 0.393E-02
DAV: 6 -0.242905447573E+04 -0.66415E-06 -0.26533E-04 2013 0.159E-02 0.223E-02
DAV: 7 -0.242905447044E+04 0.52828E-05 -0.35349E-05 1554 0.806E-03
348 F= -.24290545E+04 E0= -.24291366E+04 d E =-.176970E-02
trial-energy change: -0.001770 1 .order -0.001776 -0.002786 -0.000766
step: 0.6926(harm= 0.6926) dis= 0.00644 next Energy= -2429.054622 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905415586E+04 0.31987E-03 -0.26478E-01 1704 0.624E-01 0.116E-01
DAV: 2 -0.242905465958E+04 -0.50373E-03 -0.57832E-03 1950 0.837E-02 0.625E-02
DAV: 3 -0.242905462558E+04 0.34005E-04 -0.14690E-04 2085 0.153E-02 0.425E-02
DAV: 4 -0.242905462781E+04 -0.22317E-05 -0.26342E-04 2157 0.151E-02 0.458E-02
DAV: 5 -0.242905460385E+04 0.23960E-04 -0.21487E-04 2085 0.130E-02 0.153E-02
DAV: 6 -0.242905460328E+04 0.56346E-06 -0.39673E-05 1383 0.623E-03
349 F= -.24290546E+04 E0= -.24291365E+04 d E =-.190254E-02
curvature: -5.55 expect dE=-0.370E-01 dE for cont linesearch -0.452E-06
trial: gam= 1.15857 g(F)= 0.666E-02 g(S)= 0.000E+00 ort =-0.851E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905387641E+04 0.72744E-03 -0.15395E+00 1704 0.150E+00 0.279E-01
DAV: 2 -0.242905674467E+04 -0.28683E-02 -0.33282E-02 1932 0.201E-01 0.153E-01
DAV: 3 -0.242905656159E+04 0.18308E-03 -0.12667E-03 2139 0.384E-02 0.114E-01
DAV: 4 -0.242905652778E+04 0.33806E-04 -0.18261E-03 2391 0.340E-02 0.106E-01
DAV: 5 -0.242905640249E+04 0.12529E-03 -0.94379E-04 2157 0.318E-02 0.272E-02
DAV: 6 -0.242905640741E+04 -0.49137E-05 -0.20935E-04 1986 0.149E-02 0.197E-02
DAV: 7 -0.242905640294E+04 0.44710E-05 -0.23111E-05 1329 0.685E-03
350 F= -.24290564E+04 E0= -.24291390E+04 d E =-.179965E-02
trial-energy change: -0.001800 1 .order -0.001771 -0.002504 -0.001037
step: 0.6517(harm= 0.6517) dis= 0.00726 next Energy= -2429.056740 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905548745E+04 0.91995E-03 -0.76917E-01 1704 0.106E+00 0.198E-01
DAV: 2 -0.242905692908E+04 -0.14416E-02 -0.16702E-02 1950 0.143E-01 0.108E-01
DAV: 3 -0.242905683338E+04 0.95702E-04 -0.59886E-04 2139 0.278E-02 0.798E-02
DAV: 4 -0.242905681548E+04 0.17893E-04 -0.86828E-04 2355 0.247E-02 0.756E-02
DAV: 5 -0.242905674689E+04 0.68594E-04 -0.49326E-04 2139 0.235E-02 0.207E-02
DAV: 6 -0.242905674778E+04 -0.89503E-06 -0.11729E-04 1977 0.113E-02 0.148E-02
DAV: 7 -0.242905674429E+04 0.34909E-05 -0.13337E-05 1158 0.557E-03
351 F= -.24290567E+04 E0= -.24291401E+04 d E =-.214101E-02
curvature: -6.25 expect dE=-0.446E-01 dE for cont linesearch -0.768E-06
trial: gam= 1.06529 g(F)= 0.713E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.366E+00)
search vector abs. value= 0.150E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905585563E+04 0.89215E-03 -0.16259E+00 1704 0.154E+00 0.281E-01
DAV: 2 -0.242905887741E+04 -0.30218E-02 -0.35012E-02 1950 0.206E-01 0.156E-01
DAV: 3 -0.242905866650E+04 0.21091E-03 -0.93963E-04 2103 0.369E-02 0.107E-01
DAV: 4 -0.242905868518E+04 -0.18675E-04 -0.17131E-03 2382 0.359E-02 0.112E-01
DAV: 5 -0.242905854658E+04 0.13860E-03 -0.11706E-03 2256 0.316E-02 0.343E-02
DAV: 6 -0.242905854750E+04 -0.92559E-06 -0.22833E-04 1995 0.148E-02 0.204E-02
DAV: 7 -0.242905854344E+04 0.40651E-05 -0.27519E-05 1356 0.726E-03
352 F= -.24290585E+04 E0= -.24291420E+04 d E =-.179915E-02
trial-energy change: -0.001799 1 .order -0.001796 -0.002563 -0.001028
step: 0.6118(harm= 0.6118) dis= 0.00735 next Energy= -2429.058884 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905769536E+04 0.85214E-03 -0.72966E-01 1704 0.103E+00 0.190E-01
DAV: 2 -0.242905906575E+04 -0.13704E-02 -0.15809E-02 1950 0.138E-01 0.104E-01
DAV: 3 -0.242905897253E+04 0.93222E-04 -0.40436E-04 2085 0.249E-02 0.707E-02
DAV: 4 -0.242905898318E+04 -0.10653E-04 -0.74224E-04 2382 0.243E-02 0.751E-02
DAV: 5 -0.242905892167E+04 0.61511E-04 -0.54133E-04 2265 0.213E-02 0.242E-02
DAV: 6 -0.242905892121E+04 0.46002E-06 -0.10523E-04 1923 0.100E-02 0.140E-02
DAV: 7 -0.242905891923E+04 0.19782E-05 -0.12693E-05 1050 0.506E-03
353 F= -.24290589E+04 E0= -.24291424E+04 d E =-.217494E-02
curvature: -6.55 expect dE=-0.444E-01 dE for cont linesearch -0.144E-05
trial: gam= 0.88365 g(F)= 0.678E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.416E+00)
search vector abs. value= 0.124E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905804351E+04 0.87770E-03 -0.17019E+00 1704 0.158E+00 0.293E-01
DAV: 2 -0.242906117808E+04 -0.31346E-02 -0.36571E-02 1932 0.210E-01 0.161E-01
DAV: 3 -0.242906095723E+04 0.22085E-03 -0.10801E-03 2085 0.395E-02 0.112E-01
DAV: 4 -0.242906096632E+04 -0.90904E-05 -0.18055E-03 2418 0.387E-02 0.120E-01
DAV: 5 -0.242906080702E+04 0.15930E-03 -0.15071E-03 2202 0.338E-02 0.381E-02
DAV: 6 -0.242906080751E+04 -0.48718E-06 -0.27057E-04 2013 0.158E-02 0.227E-02
DAV: 7 -0.242906080177E+04 0.57431E-05 -0.35750E-05 1545 0.814E-03
354 F= -.24290608E+04 E0= -.24291434E+04 d E =-.188254E-02
trial-energy change: -0.001883 1 .order -0.001878 -0.002885 -0.000870
step: 0.5949(harm= 0.5949) dis= 0.00642 next Energy= -2429.060985 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906044757E+04 0.35994E-03 -0.31755E-01 1704 0.681E-01 0.129E-01
DAV: 2 -0.242906103906E+04 -0.59150E-03 -0.69128E-03 1950 0.914E-02 0.692E-02
DAV: 3 -0.242906099457E+04 0.44493E-04 -0.18440E-04 2085 0.174E-02 0.466E-02
DAV: 4 -0.242906099513E+04 -0.55763E-06 -0.30521E-04 2238 0.178E-02 0.491E-02
DAV: 5 -0.242906096421E+04 0.30911E-04 -0.26486E-04 2121 0.151E-02 0.187E-02
DAV: 6 -0.242906096236E+04 0.18514E-05 -0.62033E-05 1545 0.742E-03
355 F= -.24290610E+04 E0= -.24291431E+04 d E =-.204313E-02
curvature: -5.31 expect dE=-0.338E-01 dE for cont linesearch -0.966E-06
trial: gam= 0.99022 g(F)= 0.637E-02 g(S)= 0.000E+00 ort =-0.150E-03 (trialstep = 0.438E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905959650E+04 0.13677E-02 -0.19863E+00 1704 0.170E+00 0.313E-01
DAV: 2 -0.242906323689E+04 -0.36404E-02 -0.42368E-02 1932 0.226E-01 0.170E-01
DAV: 3 -0.242906296356E+04 0.27333E-03 -0.90904E-04 2076 0.389E-02 0.109E-01
DAV: 4 -0.242906294764E+04 0.15915E-04 -0.15185E-03 2247 0.420E-02 0.973E-02
DAV: 5 -0.242906284934E+04 0.98301E-04 -0.12965E-03 2283 0.309E-02 0.434E-02
DAV: 6 -0.242906283988E+04 0.94639E-05 -0.21020E-04 1986 0.138E-02 0.232E-02
DAV: 7 -0.242906283560E+04 0.42793E-05 -0.34137E-05 1365 0.754E-03
356 F= -.24290628E+04 E0= -.24291453E+04 d E =-.187324E-02
trial-energy change: -0.001873 1 .order -0.001848 -0.002728 -0.000969
step: 0.6800(harm= 0.6800) dis= 0.00759 next Energy= -2429.063077 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906210318E+04 0.73670E-03 -0.60338E-01 1704 0.937E-01 0.174E-01
DAV: 2 -0.242906322534E+04 -0.11222E-02 -0.12991E-02 1941 0.125E-01 0.938E-02
DAV: 3 -0.242906314135E+04 0.83992E-04 -0.26633E-04 2076 0.218E-02 0.596E-02
DAV: 4 -0.242906312784E+04 0.13508E-04 -0.39160E-04 2139 0.236E-02 0.431E-02
DAV: 5 -0.242906310375E+04 0.24089E-04 -0.28006E-04 2103 0.164E-02 0.196E-02
DAV: 6 -0.242906310195E+04 0.18062E-05 -0.47652E-05 1365 0.702E-03
357 F= -.24290631E+04 E0= -.24291459E+04 d E =-.213959E-02
curvature: -6.98 expect dE=-0.520E-01 dE for cont linesearch -0.333E-06
trial: gam= 1.10754 g(F)= 0.745E-02 g(S)= 0.000E+00 ort =-0.780E-04 (trialstep = 0.379E+00)
search vector abs. value= 0.164E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906195845E+04 0.11453E-02 -0.18805E+00 1704 0.165E+00 0.306E-01
DAV: 2 -0.242906540538E+04 -0.34469E-02 -0.40415E-02 1932 0.221E-01 0.169E-01
DAV: 3 -0.242906515935E+04 0.24602E-03 -0.11332E-03 2085 0.414E-02 0.113E-01
DAV: 4 -0.242906514770E+04 0.11651E-04 -0.15211E-03 2274 0.397E-02 0.108E-01
DAV: 5 -0.242906502290E+04 0.12480E-03 -0.12971E-03 2220 0.349E-02 0.484E-02
DAV: 6 -0.242906501017E+04 0.12733E-04 -0.35763E-04 2040 0.167E-02 0.237E-02
DAV: 7 -0.242906500530E+04 0.48628E-05 -0.36400E-05 1509 0.776E-03
358 F= -.24290650E+04 E0= -.24291483E+04 d E =-.190335E-02
trial-energy change: -0.001903 1 .order -0.001891 -0.002794 -0.000988
step: 0.5867(harm= 0.5867) dis= 0.00766 next Energy= -2429.065263 (dE=-0.216E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906434031E+04 0.66986E-03 -0.56394E-01 1704 0.905E-01 0.169E-01
DAV: 2 -0.242906539111E+04 -0.10508E-02 -0.12234E-02 1950 0.121E-01 0.923E-02
DAV: 3 -0.242906531747E+04 0.73641E-04 -0.33562E-04 2085 0.230E-02 0.619E-02
DAV: 4 -0.242906531309E+04 0.43876E-05 -0.44868E-04 2238 0.221E-02 0.586E-02
DAV: 5 -0.242906527445E+04 0.38634E-04 -0.39275E-04 2211 0.196E-02 0.276E-02
DAV: 6 -0.242906526957E+04 0.48826E-05 -0.11665E-04 1914 0.947E-03 0.136E-02
DAV: 7 -0.242906526763E+04 0.19424E-05 -0.11277E-05 1095 0.449E-03
359 F= -.24290653E+04 E0= -.24291489E+04 d E =-.216568E-02
curvature: -6.52 expect dE=-0.446E-01 dE for cont linesearch -0.732E-07
trial: gam= 0.90454 g(F)= 0.684E-02 g(S)= 0.000E+00 ort =-0.429E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906398556E+04 0.12840E-02 -0.19447E+00 1704 0.168E+00 0.308E-01
DAV: 2 -0.242906755923E+04 -0.35737E-02 -0.41728E-02 1923 0.223E-01 0.173E-01
DAV: 3 -0.242906729057E+04 0.26866E-03 -0.12491E-03 2076 0.414E-02 0.114E-01
DAV: 4 -0.242906723959E+04 0.50985E-04 -0.15909E-03 2076 0.379E-02 0.855E-02
DAV: 5 -0.242906713167E+04 0.10791E-03 -0.88325E-04 2049 0.305E-02 0.231E-02
DAV: 6 -0.242906713396E+04 -0.22881E-05 -0.12853E-04 2004 0.134E-02 0.206E-02
DAV: 7 -0.242906712983E+04 0.41318E-05 -0.32561E-05 1365 0.706E-03
360 F= -.24290671E+04 E0= -.24291501E+04 d E =-.186220E-02
trial-energy change: -0.001862 1 .order -0.001854 -0.002860 -0.000847
step: 0.5976(harm= 0.5976) dis= 0.00750 next Energy= -2429.067299 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906673070E+04 0.40326E-03 -0.34418E-01 1704 0.706E-01 0.132E-01
DAV: 2 -0.242906736987E+04 -0.63917E-03 -0.74582E-03 1959 0.944E-02 0.732E-02
DAV: 3 -0.242906732612E+04 0.43751E-04 -0.28715E-04 2085 0.197E-02 0.527E-02
DAV: 4 -0.242906731554E+04 0.10585E-04 -0.35622E-04 2202 0.169E-02 0.466E-02
DAV: 5 -0.242906729037E+04 0.25171E-04 -0.24012E-04 2175 0.166E-02 0.215E-02
DAV: 6 -0.242906728644E+04 0.39261E-05 -0.77598E-05 1698 0.810E-03
361 F= -.24290673E+04 E0= -.24291499E+04 d E =-.201881E-02
curvature: -6.19 expect dE=-0.412E-01 dE for cont linesearch -0.146E-05
trial: gam= 0.96650 g(F)= 0.666E-02 g(S)= 0.000E+00 ort =-0.182E-03 (trialstep = 0.456E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906551317E+04 0.17772E-02 -0.22712E+00 1704 0.181E+00 0.339E-01
DAV: 2 -0.242906970862E+04 -0.41954E-02 -0.49023E-02 1941 0.242E-01 0.187E-01
DAV: 3 -0.242906940703E+04 0.30160E-03 -0.16095E-03 2121 0.454E-02 0.127E-01
DAV: 4 -0.242906938092E+04 0.26110E-04 -0.24323E-03 2283 0.417E-02 0.119E-01
DAV: 5 -0.242906925402E+04 0.12690E-03 -0.18016E-03 2220 0.365E-02 0.562E-02
DAV: 6 -0.242906922780E+04 0.26215E-04 -0.38166E-04 2022 0.180E-02 0.258E-02
DAV: 7 -0.242906922284E+04 0.49633E-05 -0.50356E-05 1779 0.929E-03
362 F= -.24290692E+04 E0= -.24291517E+04 d E =-.193640E-02
trial-energy change: -0.001936 1 .order -0.001940 -0.002958 -0.000922
step: 0.6626(harm= 0.6626) dis= 0.00865 next Energy= -2429.069435 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906863104E+04 0.59677E-03 -0.46591E-01 1704 0.821E-01 0.156E-01
DAV: 2 -0.242906951082E+04 -0.87979E-03 -0.10176E-02 1941 0.110E-01 0.842E-02
DAV: 3 -0.242906944950E+04 0.61322E-04 -0.29881E-04 2103 0.205E-02 0.560E-02
DAV: 4 -0.242906944736E+04 0.21475E-05 -0.51521E-04 2256 0.193E-02 0.531E-02
DAV: 5 -0.242906941891E+04 0.28444E-04 -0.34733E-04 2202 0.162E-02 0.222E-02
DAV: 6 -0.242906941583E+04 0.30794E-05 -0.61312E-05 1536 0.760E-03
363 F= -.24290694E+04 E0= -.24291518E+04 d E =-.212939E-02
curvature: -7.04 expect dE=-0.556E-01 dE for cont linesearch -0.170E-05
trial: gam= 1.17125 g(F)= 0.790E-02 g(S)= 0.000E+00 ort =-0.182E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.197E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906832113E+04 0.10978E-02 -0.18824E+00 1704 0.165E+00 0.299E-01
DAV: 2 -0.242907174856E+04 -0.34274E-02 -0.39899E-02 1923 0.218E-01 0.166E-01
DAV: 3 -0.242907149356E+04 0.25500E-03 -0.85185E-04 2067 0.370E-02 0.106E-01
DAV: 4 -0.242907148732E+04 0.62418E-05 -0.17662E-03 2175 0.405E-02 0.984E-02
DAV: 5 -0.242907137552E+04 0.11180E-03 -0.13022E-03 2274 0.293E-02 0.379E-02
DAV: 6 -0.242907137159E+04 0.39273E-05 -0.15766E-04 1977 0.121E-02 0.241E-02
DAV: 7 -0.242907136569E+04 0.59026E-05 -0.29080E-05 1284 0.704E-03
364 F= -.24290714E+04 E0= -.24291545E+04 d E =-.194986E-02
trial-energy change: -0.001950 1 .order -0.001918 -0.002681 -0.001155
step: 0.6130(harm= 0.6130) dis= 0.00991 next Energy= -2429.071771 (dE=-0.236E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907006210E+04 0.13095E-02 -0.10811E+00 1704 0.125E+00 0.227E-01
DAV: 2 -0.242907204099E+04 -0.19789E-02 -0.23018E-02 1923 0.166E-01 0.126E-01
DAV: 3 -0.242907188772E+04 0.15327E-03 -0.45609E-04 2067 0.285E-02 0.800E-02
DAV: 4 -0.242907186854E+04 0.19175E-04 -0.91253E-04 2148 0.318E-02 0.665E-02
DAV: 5 -0.242907181086E+04 0.57683E-04 -0.64556E-04 2265 0.218E-02 0.258E-02
DAV: 6 -0.242907180904E+04 0.18189E-05 -0.73362E-05 1869 0.880E-03
365 F= -.24290718E+04 E0= -.24291556E+04 d E =-.239321E-02
curvature: -7.84 expect dE=-0.606E-01 dE for cont linesearch -0.503E-07
trial: gam= 0.92017 g(F)= 0.773E-02 g(S)= 0.000E+00 ort = 0.355E-04 (trialstep = 0.402E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907029027E+04 0.15206E-02 -0.21930E+00 1704 0.178E+00 0.336E-01
DAV: 2 -0.242907434832E+04 -0.40581E-02 -0.47146E-02 1941 0.237E-01 0.180E-01
DAV: 3 -0.242907405414E+04 0.29417E-03 -0.97900E-04 2094 0.410E-02 0.117E-01
DAV: 4 -0.242907410369E+04 -0.49550E-04 -0.18925E-03 2319 0.458E-02 0.130E-01
DAV: 5 -0.242907391470E+04 0.18899E-03 -0.17948E-03 2292 0.351E-02 0.421E-02
DAV: 6 -0.242907391723E+04 -0.25241E-05 -0.22680E-04 2013 0.144E-02 0.252E-02
DAV: 7 -0.242907391183E+04 0.53964E-05 -0.37791E-05 1509 0.805E-03
366 F= -.24290739E+04 E0= -.24291574E+04 d E =-.210279E-02
trial-energy change: -0.002103 1 .order -0.002073 -0.003117 -0.001028
step: 0.5993(harm= 0.5993) dis= 0.00920 next Energy= -2429.074135 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907326112E+04 0.65610E-03 -0.53172E-01 1704 0.876E-01 0.167E-01
DAV: 2 -0.242907425763E+04 -0.99651E-03 -0.11514E-02 1941 0.117E-01 0.883E-02
DAV: 3 -0.242907418377E+04 0.73859E-04 -0.22021E-04 2094 0.203E-02 0.560E-02
DAV: 4 -0.242907418103E+04 0.27361E-05 -0.36586E-04 2202 0.226E-02 0.494E-02
DAV: 5 -0.242907415225E+04 0.28787E-04 -0.30181E-04 2229 0.155E-02 0.209E-02
DAV: 6 -0.242907415014E+04 0.21039E-05 -0.46170E-05 1392 0.649E-03
367 F= -.24290742E+04 E0= -.24291574E+04 d E =-.234110E-02
curvature: -6.73 expect dE=-0.493E-01 dE for cont linesearch -0.378E-06
trial: gam= 0.98449 g(F)= 0.733E-02 g(S)= 0.000E+00 ort =-0.989E-04 (trialstep = 0.437E+00)
search vector abs. value= 0.176E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907209341E+04 0.20588E-02 -0.25808E+00 1704 0.193E+00 0.356E-01
DAV: 2 -0.242907680284E+04 -0.47094E-02 -0.55015E-02 1932 0.256E-01 0.197E-01
DAV: 3 -0.242907644914E+04 0.35370E-03 -0.12539E-03 2076 0.453E-02 0.129E-01
DAV: 4 -0.242907647286E+04 -0.23721E-04 -0.21207E-03 2283 0.496E-02 0.129E-01
DAV: 5 -0.242907627208E+04 0.20078E-03 -0.19204E-03 2229 0.394E-02 0.517E-02
DAV: 6 -0.242907626192E+04 0.10161E-04 -0.40540E-04 2040 0.177E-02 0.282E-02
DAV: 7 -0.242907625391E+04 0.80092E-05 -0.52005E-05 1716 0.932E-03
368 F= -.24290763E+04 E0= -.24291588E+04 d E =-.210377E-02
trial-energy change: -0.002104 1 .order -0.002105 -0.003160 -0.001050
step: 0.6539(harm= 0.6539) dis= 0.00984 next Energy= -2429.076516 (dE=-0.237E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907543493E+04 0.82699E-03 -0.63902E-01 1704 0.960E-01 0.179E-01
DAV: 2 -0.242907661752E+04 -0.11826E-02 -0.13771E-02 1950 0.128E-01 0.976E-02
DAV: 3 -0.242907652814E+04 0.89382E-04 -0.31512E-04 2076 0.229E-02 0.629E-02
DAV: 4 -0.242907652388E+04 0.42570E-05 -0.50354E-04 2193 0.250E-02 0.540E-02
DAV: 5 -0.242907648018E+04 0.43701E-04 -0.36503E-04 2157 0.189E-02 0.228E-02
DAV: 6 -0.242907647778E+04 0.23940E-05 -0.83882E-05 1761 0.846E-03
369 F= -.24290765E+04 E0= -.24291586E+04 d E =-.232764E-02
curvature: -7.95 expect dE=-0.714E-01 dE for cont linesearch -0.191E-05
trial: gam= 1.21500 g(F)= 0.898E-02 g(S)= 0.000E+00 ort =-0.206E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.268E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907530346E+04 0.11767E-02 -0.20074E+00 1704 0.170E+00 0.311E-01
DAV: 2 -0.242907895489E+04 -0.36514E-02 -0.42534E-02 1923 0.224E-01 0.174E-01
DAV: 3 -0.242907869178E+04 0.26311E-03 -0.10680E-03 2067 0.384E-02 0.113E-01
DAV: 4 -0.242907871200E+04 -0.20214E-04 -0.20307E-03 2292 0.419E-02 0.111E-01
DAV: 5 -0.242907856673E+04 0.14527E-03 -0.13551E-03 2256 0.316E-02 0.371E-02
DAV: 6 -0.242907856682E+04 -0.83135E-07 -0.19120E-04 1995 0.135E-02 0.235E-02
DAV: 7 -0.242907856148E+04 0.53341E-05 -0.37245E-05 1437 0.747E-03
370 F= -.24290786E+04 E0= -.24291612E+04 d E =-.208370E-02
trial-energy change: -0.002084 1 .order -0.002055 -0.002751 -0.001360
step: 0.6229(harm= 0.6229) dis= 0.01127 next Energy= -2429.079198 (dE=-0.272E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907611869E+04 0.24481E-02 -0.19197E+00 1704 0.166E+00 0.304E-01
DAV: 2 -0.242907961507E+04 -0.34964E-02 -0.40700E-02 1923 0.220E-01 0.170E-01
DAV: 3 -0.242907935428E+04 0.26079E-03 -0.99913E-04 2067 0.378E-02 0.110E-01
DAV: 4 -0.242907935786E+04 -0.35843E-05 -0.18658E-03 2274 0.417E-02 0.103E-01
DAV: 5 -0.242907922595E+04 0.13191E-03 -0.12795E-03 2247 0.307E-02 0.363E-02
DAV: 6 -0.242907922433E+04 0.16174E-05 -0.17449E-04 2004 0.131E-02 0.235E-02
DAV: 7 -0.242907921792E+04 0.64134E-05 -0.35855E-05 1464 0.755E-03
371 F= -.24290792E+04 E0= -.24291625E+04 d E =-.274014E-02
curvature: -9.57 expect dE=-0.956E-01 dE for cont linesearch -0.226E-06
trial: gam= 1.00124 g(F)= 0.999E-02 g(S)= 0.000E+00 ort =-0.796E-04 (trialstep = 0.362E+00)
search vector abs. value= 0.279E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907731945E+04 0.19049E-02 -0.27040E+00 1704 0.197E+00 0.367E-01
DAV: 2 -0.242908222413E+04 -0.49047E-02 -0.57438E-02 1923 0.261E-01 0.206E-01
DAV: 3 -0.242908188372E+04 0.34041E-03 -0.17741E-03 2094 0.501E-02 0.144E-01
DAV: 4 -0.242908189340E+04 -0.96869E-05 -0.29336E-03 2364 0.473E-02 0.144E-01
DAV: 5 -0.242908165013E+04 0.24327E-03 -0.17153E-03 2265 0.411E-02 0.374E-02
DAV: 6 -0.242908165955E+04 -0.94209E-05 -0.34069E-04 1995 0.185E-02 0.262E-02
DAV: 7 -0.242908165196E+04 0.75888E-05 -0.47594E-05 1788 0.896E-03
372 F= -.24290817E+04 E0= -.24291653E+04 d E =-.243404E-02
trial-energy change: -0.002434 1 .order -0.002450 -0.003593 -0.001307
step: 0.5696(harm= 0.5696) dis= 0.01047 next Energy= -2429.082042 (dE=-0.282E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908055319E+04 0.11064E-02 -0.88445E-01 1704 0.113E+00 0.212E-01
DAV: 2 -0.242908217636E+04 -0.16232E-02 -0.18934E-02 1941 0.150E-01 0.118E-01
DAV: 3 -0.242908206626E+04 0.11010E-03 -0.58887E-04 2094 0.293E-02 0.826E-02
DAV: 4 -0.242908206756E+04 -0.12971E-05 -0.92207E-04 2355 0.272E-02 0.825E-02
DAV: 5 -0.242908199067E+04 0.76888E-04 -0.60164E-04 2265 0.240E-02 0.247E-02
DAV: 6 -0.242908199095E+04 -0.27490E-06 -0.13137E-04 1986 0.112E-02 0.154E-02
DAV: 7 -0.242908198796E+04 0.29871E-05 -0.16332E-05 1140 0.557E-03
373 F= -.24290820E+04 E0= -.24291659E+04 d E =-.277004E-02
curvature: -8.01 expect dE=-0.700E-01 dE for cont linesearch -0.599E-06
trial: gam= 0.87020 g(F)= 0.875E-02 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.404E+00)
search vector abs. value= 0.220E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908009679E+04 0.18942E-02 -0.26301E+00 1704 0.194E+00 0.364E-01
DAV: 2 -0.242908483217E+04 -0.47354E-02 -0.55527E-02 1932 0.257E-01 0.202E-01
DAV: 3 -0.242908446902E+04 0.36315E-03 -0.13587E-03 2076 0.474E-02 0.134E-01
DAV: 4 -0.242908450122E+04 -0.32203E-04 -0.22330E-03 2292 0.471E-02 0.137E-01
DAV: 5 -0.242908425512E+04 0.24610E-03 -0.17043E-03 2274 0.412E-02 0.426E-02
DAV: 6 -0.242908426047E+04 -0.53451E-05 -0.36412E-04 2013 0.177E-02 0.281E-02
DAV: 7 -0.242908425078E+04 0.96883E-05 -0.49447E-05 1680 0.905E-03
374 F= -.24290843E+04 E0= -.24291673E+04 d E =-.226282E-02
trial-energy change: -0.002263 1 .order -0.002249 -0.003481 -0.001017
step: 0.5705(harm= 0.5705) dis= 0.00944 next Energy= -2429.084447 (dE=-0.246E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908371008E+04 0.55039E-03 -0.44850E-01 1704 0.802E-01 0.153E-01
DAV: 2 -0.242908452926E+04 -0.81918E-03 -0.96201E-03 1950 0.107E-01 0.835E-02
DAV: 3 -0.242908446322E+04 0.66044E-04 -0.23500E-04 2076 0.206E-02 0.547E-02
DAV: 4 -0.242908446172E+04 0.14949E-05 -0.36162E-04 2184 0.200E-02 0.524E-02
DAV: 5 -0.242908442038E+04 0.41344E-04 -0.28391E-04 2229 0.179E-02 0.212E-02
DAV: 6 -0.242908441824E+04 0.21390E-05 -0.76558E-05 1743 0.810E-03
375 F= -.24290844E+04 E0= -.24291670E+04 d E =-.243028E-02
curvature: -7.27 expect dE=-0.572E-01 dE for cont linesearch -0.164E-05
trial: gam= 0.88834 g(F)= 0.788E-02 g(S)= 0.000E+00 ort =-0.222E-03 (trialstep = 0.437E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908249457E+04 0.19258E-02 -0.25563E+00 1704 0.191E+00 0.371E-01
DAV: 2 -0.242908711288E+04 -0.46183E-02 -0.54723E-02 1932 0.256E-01 0.201E-01
DAV: 3 -0.242908675341E+04 0.35946E-03 -0.17134E-03 2085 0.482E-02 0.131E-01
DAV: 4 -0.242908669030E+04 0.63116E-04 -0.19183E-03 2103 0.430E-02 0.993E-02
DAV: 5 -0.242908656897E+04 0.12133E-03 -0.12201E-03 2085 0.360E-02 0.424E-02
DAV: 6 -0.242908656305E+04 0.59141E-05 -0.30397E-04 2031 0.161E-02 0.290E-02
DAV: 7 -0.242908655501E+04 0.80401E-05 -0.43117E-05 1437 0.790E-03
376 F= -.24290866E+04 E0= -.24291693E+04 d E =-.213678E-02
trial-energy change: -0.002137 1 .order -0.002134 -0.003357 -0.000911
step: 0.6001(harm= 0.6001) dis= 0.00913 next Energy= -2429.086722 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908612838E+04 0.43468E-03 -0.35576E-01 1704 0.715E-01 0.141E-01
DAV: 2 -0.242908679240E+04 -0.66402E-03 -0.77668E-03 1941 0.961E-02 0.753E-02
DAV: 3 -0.242908674434E+04 0.48061E-04 -0.26493E-04 2085 0.186E-02 0.499E-02
DAV: 4 -0.242908673754E+04 0.68060E-05 -0.37436E-04 2184 0.167E-02 0.418E-02
DAV: 5 -0.242908671833E+04 0.19202E-04 -0.23146E-04 2112 0.140E-02 0.170E-02
DAV: 6 -0.242908671717E+04 0.11693E-05 -0.40677E-05 1293 0.639E-03
377 F= -.24290867E+04 E0= -.24291696E+04 d E =-.229893E-02
curvature: -7.07 expect dE=-0.575E-01 dE for cont linesearch -0.957E-06
trial: gam= 1.01188 g(F)= 0.814E-02 g(S)= 0.000E+00 ort =-0.157E-03 (trialstep = 0.440E+00)
search vector abs. value= 0.193E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908482632E+04 0.18920E-02 -0.26910E+00 1704 0.196E+00 0.370E-01
DAV: 2 -0.242908963107E+04 -0.48048E-02 -0.56979E-02 1923 0.260E-01 0.208E-01
DAV: 3 -0.242908924710E+04 0.38397E-03 -0.17762E-03 2076 0.490E-02 0.136E-01
DAV: 4 -0.242908920579E+04 0.41305E-04 -0.28299E-03 2166 0.467E-02 0.113E-01
DAV: 5 -0.242908905407E+04 0.15172E-03 -0.17940E-03 2220 0.374E-02 0.494E-02
DAV: 6 -0.242908904134E+04 0.12734E-04 -0.31698E-04 2022 0.171E-02 0.295E-02
DAV: 7 -0.242908903136E+04 0.99820E-05 -0.52132E-05 1752 0.950E-03
378 F= -.24290890E+04 E0= -.24291727E+04 d E =-.231419E-02
trial-energy change: -0.002314 1 .order -0.002306 -0.003512 -0.001101
step: 0.6411(harm= 0.6411) dis= 0.01030 next Energy= -2429.089275 (dE=-0.256E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908836996E+04 0.67138E-03 -0.56134E-01 1704 0.895E-01 0.171E-01
DAV: 2 -0.242908938996E+04 -0.10200E-02 -0.12031E-02 1950 0.120E-01 0.948E-02
DAV: 3 -0.242908930751E+04 0.82452E-04 -0.35064E-04 2067 0.231E-02 0.616E-02
DAV: 4 -0.242908929447E+04 0.13040E-04 -0.51134E-04 2094 0.221E-02 0.473E-02
DAV: 5 -0.242908925586E+04 0.38605E-04 -0.28119E-04 2076 0.175E-02 0.148E-02
DAV: 6 -0.242908925569E+04 0.17688E-06 -0.48038E-05 1779 0.803E-03
379 F= -.24290893E+04 E0= -.24291734E+04 d E =-.253852E-02
curvature: -7.75 expect dE=-0.706E-01 dE for cont linesearch -0.577E-06
trial: gam= 1.12619 g(F)= 0.911E-02 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.366E+00)
search vector abs. value= 0.254E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908773867E+04 0.15172E-02 -0.24054E+00 1704 0.185E+00 0.352E-01
DAV: 2 -0.242909209456E+04 -0.43559E-02 -0.50904E-02 1932 0.245E-01 0.197E-01
DAV: 3 -0.242909181081E+04 0.28374E-03 -0.16992E-03 2121 0.476E-02 0.140E-01
DAV: 4 -0.242909179994E+04 0.10877E-04 -0.24449E-03 2409 0.440E-02 0.139E-01
DAV: 5 -0.242909162357E+04 0.17636E-03 -0.20659E-03 2247 0.394E-02 0.513E-02
DAV: 6 -0.242909161019E+04 0.13384E-04 -0.40664E-04 2004 0.184E-02 0.267E-02
DAV: 7 -0.242909160398E+04 0.62099E-05 -0.53490E-05 1770 0.907E-03
380 F= -.24290916E+04 E0= -.24291752E+04 d E =-.234830E-02
trial-energy change: -0.002348 1 .order -0.002317 -0.003281 -0.001353
step: 0.6221(harm= 0.6221) dis= 0.01159 next Energy= -2429.092047 (dE=-0.279E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909011635E+04 0.14938E-02 -0.11857E+00 1704 0.130E+00 0.249E-01
DAV: 2 -0.242909228560E+04 -0.21692E-02 -0.25290E-02 1941 0.173E-01 0.139E-01
DAV: 3 -0.242909214646E+04 0.13914E-03 -0.93268E-04 2130 0.343E-02 0.997E-02
DAV: 4 -0.242909213086E+04 0.15600E-04 -0.12959E-03 2400 0.310E-02 0.964E-02
DAV: 5 -0.242909204278E+04 0.88074E-04 -0.95047E-04 2211 0.280E-02 0.356E-02
DAV: 6 -0.242909203495E+04 0.78365E-05 -0.21329E-04 2013 0.135E-02 0.190E-02
DAV: 7 -0.242909203066E+04 0.42900E-05 -0.26380E-05 1365 0.680E-03
381 F= -.24290920E+04 E0= -.24291750E+04 d E =-.277497E-02
curvature: -8.79 expect dE=-0.869E-01 dE for cont linesearch -0.116E-05
trial: gam= 1.08212 g(F)= 0.989E-02 g(S)= 0.000E+00 ort =-0.183E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.306E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909015235E+04 0.18826E-02 -0.26448E+00 1704 0.194E+00 0.363E-01
DAV: 2 -0.242909491445E+04 -0.47621E-02 -0.55662E-02 1932 0.256E-01 0.201E-01
DAV: 3 -0.242909454255E+04 0.37190E-03 -0.10360E-03 2076 0.431E-02 0.126E-01
DAV: 4 -0.242909448446E+04 0.58088E-04 -0.15273E-03 2112 0.489E-02 0.913E-02
DAV: 5 -0.242909439043E+04 0.94028E-04 -0.11732E-03 2211 0.316E-02 0.445E-02
DAV: 6 -0.242909437755E+04 0.12883E-04 -0.19654E-04 2085 0.132E-02 0.263E-02
DAV: 7 -0.242909437002E+04 0.75305E-05 -0.41056E-05 1536 0.847E-03
382 F= -.24290944E+04 E0= -.24291766E+04 d E =-.233936E-02
trial-energy change: -0.002339 1 .order -0.002345 -0.003343 -0.001347
step: 0.5778(harm= 0.5778) dis= 0.01173 next Energy= -2429.094831 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909287004E+04 0.15075E-02 -0.12053E+00 1704 0.131E+00 0.247E-01
DAV: 2 -0.242909505675E+04 -0.21867E-02 -0.25525E-02 1941 0.173E-01 0.135E-01
DAV: 3 -0.242909488659E+04 0.17017E-03 -0.47876E-04 2076 0.296E-02 0.847E-02
DAV: 4 -0.242909484842E+04 0.38173E-04 -0.68128E-04 2049 0.326E-02 0.521E-02
DAV: 5 -0.242909481082E+04 0.37597E-04 -0.43182E-04 2058 0.202E-02 0.236E-02
DAV: 6 -0.242909480711E+04 0.37134E-05 -0.62780E-05 1725 0.845E-03
383 F= -.24290948E+04 E0= -.24291766E+04 d E =-.277645E-02
curvature: -9.13 expect dE=-0.942E-01 dE for cont linesearch -0.138E-07
trial: gam= 0.95126 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.215E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.288E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909237450E+04 0.24363E-02 -0.32964E+00 1704 0.216E+00 0.407E-01
DAV: 2 -0.242909828782E+04 -0.59133E-02 -0.69637E-02 1923 0.287E-01 0.227E-01
DAV: 3 -0.242909787491E+04 0.41291E-03 -0.23046E-03 2121 0.541E-02 0.160E-01
DAV: 4 -0.242909787303E+04 0.18783E-05 -0.36957E-03 2391 0.519E-02 0.161E-01
DAV: 5 -0.242909756819E+04 0.30484E-03 -0.20371E-03 2229 0.460E-02 0.399E-02
DAV: 6 -0.242909758198E+04 -0.13787E-04 -0.42363E-04 1986 0.207E-02 0.295E-02
DAV: 7 -0.242909757224E+04 0.97344E-05 -0.53881E-05 1887 0.953E-03
384 F= -.24290976E+04 E0= -.24291804E+04 d E =-.276514E-02
trial-energy change: -0.002765 1 .order -0.002725 -0.004047 -0.001403
step: 0.5748(harm= 0.5993) dis= 0.01117 next Energy= -2429.097905 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909675687E+04 0.82511E-03 -0.72327E-01 1704 0.101E+00 0.193E-01
DAV: 2 -0.242909806750E+04 -0.13106E-02 -0.15431E-02 1941 0.135E-01 0.107E-01
DAV: 3 -0.242909797520E+04 0.92308E-04 -0.54678E-04 2130 0.270E-02 0.772E-02
DAV: 4 -0.242909796080E+04 0.14392E-04 -0.77260E-04 2319 0.249E-02 0.745E-02
DAV: 5 -0.242909789010E+04 0.70702E-04 -0.46792E-04 2130 0.232E-02 0.218E-02
DAV: 6 -0.242909788946E+04 0.63921E-06 -0.11843E-04 1995 0.111E-02 0.153E-02
DAV: 7 -0.242909788522E+04 0.42387E-05 -0.13822E-05 1248 0.547E-03
385 F= -.24290979E+04 E0= -.24291815E+04 d E =-.307812E-02
curvature: -8.22 expect dE=-0.837E-01 dE for cont linesearch -0.425E-06
trial: gam= 0.99219 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.122E-03 (trialstep = 0.420E+00)
search vector abs. value= 0.294E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909477997E+04 0.31095E-02 -0.38222E+00 1704 0.233E+00 0.431E-01
DAV: 2 -0.242910160980E+04 -0.68298E-02 -0.80178E-02 1914 0.306E-01 0.242E-01
DAV: 3 -0.242910108078E+04 0.52902E-03 -0.20090E-03 2085 0.545E-02 0.159E-01
DAV: 4 -0.242910115558E+04 -0.74802E-04 -0.37511E-03 2301 0.570E-02 0.167E-01
DAV: 5 -0.242910081059E+04 0.34499E-03 -0.23636E-03 2292 0.459E-02 0.470E-02
DAV: 6 -0.242910082131E+04 -0.10725E-04 -0.42714E-04 1995 0.199E-02 0.312E-02
DAV: 7 -0.242910081140E+04 0.99132E-05 -0.70008E-05 1905 0.103E-02
386 F= -.24291008E+04 E0= -.24291849E+04 d E =-.292617E-02
trial-energy change: -0.002926 1 .order -0.002910 -0.004323 -0.001497
step: 0.6417(harm= 0.6417) dis= 0.01322 next Energy= -2429.101191 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909947350E+04 0.13478E-02 -0.10728E+00 1704 0.123E+00 0.232E-01
DAV: 2 -0.242910142445E+04 -0.19510E-02 -0.22730E-02 1914 0.163E-01 0.128E-01
DAV: 3 -0.242910128036E+04 0.14409E-03 -0.54339E-04 2094 0.291E-02 0.828E-02
DAV: 4 -0.242910130134E+04 -0.20983E-04 -0.10101E-03 2247 0.304E-02 0.861E-02
DAV: 5 -0.242910121227E+04 0.89073E-04 -0.68498E-04 2292 0.240E-02 0.278E-02
DAV: 6 -0.242910121228E+04 -0.10928E-07 -0.12354E-04 1959 0.106E-02 0.170E-02
DAV: 7 -0.242910120915E+04 0.31270E-05 -0.19640E-05 1140 0.576E-03
387 F= -.24291012E+04 E0= -.24291855E+04 d E =-.332393E-02
curvature: -9.14 expect dE=-0.108E+00 dE for cont linesearch -0.405E-06
trial: gam= 1.15803 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.405E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909868146E+04 0.25308E-02 -0.33429E+00 1704 0.218E+00 0.398E-01
DAV: 2 -0.242910464341E+04 -0.59619E-02 -0.69568E-02 1932 0.284E-01 0.224E-01
DAV: 3 -0.242910418687E+04 0.45654E-03 -0.13630E-03 2076 0.473E-02 0.141E-01
DAV: 4 -0.242910413572E+04 0.51145E-04 -0.25835E-03 2121 0.557E-02 0.105E-01
DAV: 5 -0.242910399848E+04 0.13724E-03 -0.18558E-03 2184 0.364E-02 0.457E-02
DAV: 6 -0.242910398848E+04 0.10002E-04 -0.22465E-04 1986 0.146E-02 0.299E-02
DAV: 7 -0.242910397881E+04 0.96654E-05 -0.54449E-05 1743 0.900E-03
388 F= -.24291040E+04 E0= -.24291874E+04 d E =-.276966E-02
trial-energy change: -0.002770 1 .order -0.002780 -0.003931 -0.001628
step: 0.5737(harm= 0.5737) dis= 0.01421 next Energy= -2429.104564 (dE=-0.336E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910187376E+04 0.21147E-02 -0.16716E+00 1704 0.154E+00 0.284E-01
DAV: 2 -0.242910486958E+04 -0.29958E-02 -0.35000E-02 1941 0.202E-01 0.158E-01
DAV: 3 -0.242910463506E+04 0.23452E-03 -0.67134E-04 2076 0.343E-02 0.988E-02
DAV: 4 -0.242910457198E+04 0.63088E-04 -0.10701E-03 2067 0.392E-02 0.574E-02
DAV: 5 -0.242910452331E+04 0.48663E-04 -0.67974E-04 2076 0.232E-02 0.269E-02
DAV: 6 -0.242910451592E+04 0.73972E-05 -0.64644E-05 1941 0.982E-03
389 F= -.24291045E+04 E0= -.24291872E+04 d E =-.330676E-02
curvature: -9.94 expect dE=-0.112E+00 dE for cont linesearch -0.925E-07
trial: gam= 0.90656 g(F)= 0.113E-01 g(S)= 0.000E+00 ort = 0.614E-04 (trialstep = 0.384E+00)
search vector abs. value= 0.344E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910119208E+04 0.33312E-02 -0.38080E+00 1704 0.233E+00 0.438E-01
DAV: 2 -0.242910810868E+04 -0.69166E-02 -0.80591E-02 1941 0.308E-01 0.239E-01
DAV: 3 -0.242910761425E+04 0.49442E-03 -0.17682E-03 2067 0.531E-02 0.156E-01
DAV: 4 -0.242910776930E+04 -0.15505E-03 -0.42605E-03 2355 0.597E-02 0.181E-01
DAV: 5 -0.242910735568E+04 0.41362E-03 -0.25271E-03 2328 0.458E-02 0.376E-02
DAV: 6 -0.242910738555E+04 -0.29871E-04 -0.25924E-04 1986 0.180E-02 0.293E-02
DAV: 7 -0.242910737900E+04 0.65541E-05 -0.53891E-05 1788 0.945E-03
390 F= -.24291074E+04 E0= -.24291901E+04 d E =-.286308E-02
trial-energy change: -0.002863 1 .order -0.002875 -0.004362 -0.001388
step: 0.5627(harm= 0.5627) dis= 0.01296 next Energy= -2429.107715 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910632886E+04 0.10567E-02 -0.83019E-01 1704 0.109E+00 0.207E-01
DAV: 2 -0.242910785455E+04 -0.15257E-02 -0.17669E-02 1941 0.144E-01 0.111E-01
DAV: 3 -0.242910774446E+04 0.11008E-03 -0.31888E-04 2067 0.241E-02 0.689E-02
DAV: 4 -0.242910772019E+04 0.24276E-04 -0.43103E-04 2058 0.270E-02 0.400E-02
DAV: 5 -0.242910770480E+04 0.15384E-04 -0.27299E-04 2076 0.158E-02 0.226E-02
DAV: 6 -0.242910770109E+04 0.37112E-05 -0.41530E-05 1257 0.649E-03
391 F= -.24291077E+04 E0= -.24291907E+04 d E =-.318517E-02
curvature: -8.52 expect dE=-0.924E-01 dE for cont linesearch -0.378E-06
trial: gam= 0.96835 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.419E+00)
search vector abs. value= 0.334E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910351982E+04 0.41850E-02 -0.44396E+00 1704 0.251E+00 0.469E-01
DAV: 2 -0.242911148551E+04 -0.79657E-02 -0.93098E-02 1941 0.330E-01 0.258E-01
DAV: 3 -0.242911087616E+04 0.60935E-03 -0.20429E-03 2076 0.576E-02 0.165E-01
DAV: 4 -0.242911094196E+04 -0.65805E-04 -0.41230E-03 2247 0.658E-02 0.168E-01
DAV: 5 -0.242911058056E+04 0.36141E-03 -0.28652E-03 2265 0.494E-02 0.546E-02
DAV: 6 -0.242911058485E+04 -0.42950E-05 -0.45366E-04 2004 0.207E-02 0.365E-02
DAV: 7 -0.242911057034E+04 0.14512E-04 -0.85738E-05 2004 0.107E-02 0.234E-02
DAV: 8 -0.242911056068E+04 0.96608E-05 -0.28061E-05 1482 0.789E-03
392 F= -.24291106E+04 E0= -.24291944E+04 d E =-.285959E-02
trial-energy change: -0.002860 1 .order -0.002870 -0.004496 -0.001245
step: 0.5799(harm= 0.5799) dis= 0.01317 next Energy= -2429.110810 (dE=-0.311E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910971959E+04 0.85075E-03 -0.65079E-01 1704 0.960E-01 0.180E-01
DAV: 2 -0.242911088789E+04 -0.11683E-02 -0.13693E-02 1950 0.127E-01 0.987E-02
DAV: 3 -0.242911079301E+04 0.94882E-04 -0.29051E-04 2076 0.228E-02 0.627E-02
DAV: 4 -0.242911078801E+04 0.49987E-05 -0.50935E-04 2247 0.260E-02 0.603E-02
DAV: 5 -0.242911074425E+04 0.43759E-04 -0.42771E-04 2247 0.187E-02 0.239E-02
DAV: 6 -0.242911074177E+04 0.24821E-05 -0.67781E-05 1680 0.828E-03
393 F= -.24291107E+04 E0= -.24291950E+04 d E =-.304068E-02
curvature: -9.02 expect dE=-0.102E+00 dE for cont linesearch -0.240E-05
trial: gam= 1.01623 g(F)= 0.113E-01 g(S)= 0.000E+00 ort =-0.298E-03 (trialstep = 0.424E+00)
search vector abs. value= 0.355E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910603625E+04 0.47080E-02 -0.47887E+00 1704 0.260E+00 0.485E-01
DAV: 2 -0.242911464304E+04 -0.86068E-02 -0.10050E-01 1923 0.342E-01 0.269E-01
DAV: 3 -0.242911402549E+04 0.61755E-03 -0.25536E-03 2076 0.607E-02 0.177E-01
DAV: 4 -0.242911415864E+04 -0.13315E-03 -0.53989E-03 2391 0.645E-02 0.210E-01
DAV: 5 -0.242911371074E+04 0.44789E-03 -0.45060E-03 2328 0.519E-02 0.682E-02
DAV: 6 -0.242911370428E+04 0.64670E-05 -0.61901E-04 2004 0.232E-02 0.379E-02
DAV: 7 -0.242911369090E+04 0.13371E-04 -0.10588E-04 1968 0.125E-02 0.232E-02
DAV: 8 -0.242911368362E+04 0.72890E-05 -0.32295E-05 1743 0.837E-03
394 F= -.24291137E+04 E0= -.24291970E+04 d E =-.294185E-02
trial-energy change: -0.002942 1 .order -0.002957 -0.004644 -0.001271
step: 0.5839(harm= 0.5839) dis= 0.01370 next Energy= -2429.113939 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911278616E+04 0.90474E-03 -0.68030E-01 1704 0.981E-01 0.183E-01
DAV: 2 -0.242911400878E+04 -0.12226E-02 -0.14297E-02 1959 0.129E-01 0.101E-01
DAV: 3 -0.242911391498E+04 0.93804E-04 -0.34173E-04 2076 0.235E-02 0.659E-02
DAV: 4 -0.242911392087E+04 -0.58911E-05 -0.66055E-04 2301 0.252E-02 0.705E-02
DAV: 5 -0.242911386161E+04 0.59258E-04 -0.53341E-04 2292 0.196E-02 0.257E-02
DAV: 6 -0.242911385842E+04 0.31964E-05 -0.93265E-05 1788 0.912E-03
395 F= -.24291139E+04 E0= -.24291966E+04 d E =-.311665E-02
curvature: -9.47 expect dE=-0.113E+00 dE for cont linesearch -0.434E-05
trial: gam= 1.04128 g(F)= 0.119E-01 g(S)= 0.000E+00 ort =-0.403E-03 (trialstep = 0.409E+00)
search vector abs. value= 0.396E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910886795E+04 0.49937E-02 -0.49820E+00 1704 0.265E+00 0.494E-01
DAV: 2 -0.242911784878E+04 -0.89808E-02 -0.10490E-01 1941 0.349E-01 0.274E-01
DAV: 3 -0.242911720503E+04 0.64375E-03 -0.26484E-03 2076 0.605E-02 0.179E-01
DAV: 4 -0.242911728583E+04 -0.80794E-04 -0.54552E-03 2292 0.644E-02 0.190E-01
DAV: 5 -0.242911690801E+04 0.37782E-03 -0.41952E-03 2337 0.509E-02 0.738E-02
DAV: 6 -0.242911687849E+04 0.29512E-04 -0.63353E-04 2004 0.229E-02 0.383E-02
DAV: 7 -0.242911686529E+04 0.13206E-04 -0.10583E-04 1986 0.130E-02 0.233E-02
DAV: 8 -0.242911685781E+04 0.74795E-05 -0.34495E-05 1833 0.848E-03
396 F= -.24291169E+04 E0= -.24291989E+04 d E =-.299939E-02
trial-energy change: -0.002999 1 .order -0.003041 -0.004710 -0.001373
step: 0.5979(harm= 0.5771) dis= 0.01495 next Energy= -2429.117171 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911533437E+04 0.15309E-02 -0.10654E+00 1704 0.123E+00 0.229E-01
DAV: 2 -0.242911726313E+04 -0.19288E-02 -0.22475E-02 1950 0.161E-01 0.126E-01
DAV: 3 -0.242911712155E+04 0.14158E-03 -0.54745E-04 2076 0.280E-02 0.820E-02
DAV: 4 -0.242911712742E+04 -0.58696E-05 -0.10610E-03 2175 0.296E-02 0.775E-02
DAV: 5 -0.242911705309E+04 0.74331E-04 -0.72294E-04 2256 0.226E-02 0.311E-02
DAV: 6 -0.242911704808E+04 0.50080E-05 -0.12380E-04 1905 0.101E-02 0.171E-02
DAV: 7 -0.242911704460E+04 0.34781E-05 -0.19326E-05 1194 0.595E-03
397 F= -.24291170E+04 E0= -.24291987E+04 d E =-.318619E-02
curvature: -9.77 expect dE=-0.134E+00 dE for cont linesearch -0.220E-04
trial: gam= 1.14903 g(F)= 0.137E-01 g(S)= 0.000E+00 ort =-0.945E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.535E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911287458E+04 0.41735E-02 -0.44568E+00 1704 0.251E+00 0.458E-01
DAV: 2 -0.242912089660E+04 -0.80220E-02 -0.93447E-02 1932 0.328E-01 0.258E-01
DAV: 3 -0.242912033728E+04 0.55932E-03 -0.25684E-03 2067 0.584E-02 0.172E-01
DAV: 4 -0.242912035982E+04 -0.22537E-04 -0.43060E-03 2238 0.609E-02 0.166E-01
DAV: 5 -0.242912002736E+04 0.33245E-03 -0.29165E-03 2229 0.514E-02 0.632E-02
DAV: 6 -0.242912001664E+04 0.10719E-04 -0.60198E-04 1986 0.226E-02 0.374E-02
DAV: 7 -0.242912000186E+04 0.14784E-04 -0.84700E-05 1968 0.114E-02 0.233E-02
DAV: 8 -0.242911999413E+04 0.77353E-05 -0.30344E-05 1680 0.799E-03
398 F= -.24291200E+04 E0= -.24292027E+04 d E =-.294952E-02
trial-energy change: -0.002950 1 .order -0.002990 -0.004172 -0.001809
step: 0.6496(harm= 0.5845) dis= 0.01915 next Energy= -2429.120828 (dE=-0.378E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911397164E+04 0.60302E-02 -0.41279E+00 1704 0.241E+00 0.440E-01
DAV: 2 -0.242912137083E+04 -0.73992E-02 -0.86577E-02 1941 0.316E-01 0.249E-01
DAV: 3 -0.242912083309E+04 0.53774E-03 -0.23974E-03 2076 0.572E-02 0.166E-01
DAV: 4 -0.242912084206E+04 -0.89683E-05 -0.41343E-03 2238 0.596E-02 0.161E-01
DAV: 5 -0.242912051219E+04 0.32987E-03 -0.27169E-03 2229 0.504E-02 0.617E-02
DAV: 6 -0.242912049866E+04 0.13528E-04 -0.57460E-04 2013 0.228E-02 0.371E-02
DAV: 7 -0.242912048169E+04 0.16966E-04 -0.85640E-05 2013 0.116E-02 0.233E-02
DAV: 8 -0.242912046934E+04 0.12356E-04 -0.27186E-05 1671 0.876E-03 0.119E-02
DAV: 9 -0.242912046158E+04 0.77544E-05 -0.12263E-05 1473 0.743E-03
399 F= -.24291205E+04 E0= -.24292044E+04 d E =-.341698E-02
curvature: -11.58 expect dE=-0.211E+00 dE for cont linesearch -0.817E-04
trial: gam= 1.33012 g(F)= 0.182E-01 g(S)= 0.000E+00 ort =-0.194E-02 (trialstep = 0.220E+00)
search vector abs. value= 0.959E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911742551E+04 0.30438E-02 -0.35499E+00 1704 0.223E+00 0.405E-01
DAV: 2 -0.242912380813E+04 -0.63826E-02 -0.74249E-02 1932 0.292E-01 0.230E-01
DAV: 3 -0.242912335730E+04 0.45083E-03 -0.19921E-03 2067 0.512E-02 0.153E-01
DAV: 4 -0.242912337323E+04 -0.15927E-04 -0.34014E-03 2211 0.526E-02 0.145E-01
DAV: 5 -0.242912313242E+04 0.24081E-03 -0.23099E-03 2247 0.444E-02 0.580E-02
DAV: 6 -0.242912311935E+04 0.13067E-04 -0.44650E-04 2004 0.201E-02 0.318E-02
DAV: 7 -0.242912310979E+04 0.95656E-05 -0.71183E-05 1788 0.966E-03
400 F= -.24291231E+04 E0= -.24292073E+04 d E =-.264820E-02
trial-energy change: -0.002648 1 .order -0.002659 -0.003446 -0.001871
step: 0.4814(harm= 0.4814) dis= 0.01925 next Energy= -2429.124231 (dE=-0.377E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911605283E+04 0.70665E-02 -0.50081E+00 1704 0.265E+00 0.485E-01
DAV: 2 -0.242912515765E+04 -0.91048E-02 -0.10552E-01 1932 0.348E-01 0.273E-01
DAV: 3 -0.242912454176E+04 0.61589E-03 -0.27497E-03 2067 0.611E-02 0.180E-01
DAV: 4 -0.242912456847E+04 -0.26713E-04 -0.47779E-03 2175 0.626E-02 0.166E-01
DAV: 5 -0.242912424829E+04 0.32018E-03 -0.31990E-03 2220 0.525E-02 0.699E-02
DAV: 6 -0.242912422693E+04 0.21366E-04 -0.62243E-04 1986 0.235E-02 0.389E-02
DAV: 7 -0.242912421282E+04 0.14109E-04 -0.99092E-05 1950 0.115E-02 0.242E-02
DAV: 8 -0.242912420743E+04 0.53838E-05 -0.43959E-05 1725 0.849E-03
401 F= -.24291242E+04 E0= -.24292084E+04 d E =-.374585E-02
curvature: -14.74 expect dE=-0.226E+00 dE for cont linesearch -0.146E-05
trial: gam= 0.57915 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.308E-03 (trialstep = 0.272E+00)
search vector abs. value= 0.337E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912406239E+04 0.15043E-03 -0.19341E+00 1704 0.165E+00 0.317E-01
DAV: 2 -0.242912756517E+04 -0.35028E-02 -0.41492E-02 1959 0.220E-01 0.171E-01
DAV: 3 -0.242912728601E+04 0.27917E-03 -0.10212E-03 2085 0.414E-02 0.111E-01
DAV: 4 -0.242912730555E+04 -0.19544E-04 -0.18441E-03 2328 0.441E-02 0.123E-01
DAV: 5 -0.242912713117E+04 0.17438E-03 -0.17189E-03 2274 0.352E-02 0.470E-02
DAV: 6 -0.242912712290E+04 0.82716E-05 -0.31858E-04 2022 0.165E-02 0.252E-02
DAV: 7 -0.242912711529E+04 0.76102E-05 -0.44983E-05 1608 0.852E-03
402 F= -.24291271E+04 E0= -.24292105E+04 d E =-.290786E-02
trial-energy change: -0.002908 1 .order -0.002950 -0.004226 -0.001674
step: 0.4900(harm= 0.4510) dis= 0.01164 next Energy= -2429.127763 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912564656E+04 0.14763E-02 -0.12367E+00 1704 0.132E+00 0.255E-01
DAV: 2 -0.242912786856E+04 -0.22220E-02 -0.26623E-02 1968 0.177E-01 0.137E-01
DAV: 3 -0.242912766790E+04 0.20066E-03 -0.67058E-04 2076 0.345E-02 0.880E-02
DAV: 4 -0.242912764952E+04 0.18381E-04 -0.12050E-03 2292 0.378E-02 0.911E-02
DAV: 5 -0.242912753580E+04 0.11372E-03 -0.10333E-03 2247 0.290E-02 0.371E-02
DAV: 6 -0.242912752698E+04 0.88174E-05 -0.20269E-04 2049 0.138E-02 0.225E-02
DAV: 7 -0.242912751712E+04 0.98629E-05 -0.31398E-05 1527 0.755E-03
403 F= -.24291275E+04 E0= -.24292098E+04 d E =-.330968E-02
curvature: -4.67 expect dE=-0.501E-01 dE for cont linesearch -0.393E-04
trial: gam= 0.86102 g(F)= 0.107E-01 g(S)= 0.000E+00 ort =-0.169E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.258E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912649854E+04 0.10284E-02 -0.19781E+00 1704 0.167E+00 0.309E-01
DAV: 2 -0.242913012055E+04 -0.36220E-02 -0.42264E-02 1950 0.220E-01 0.173E-01
DAV: 3 -0.242912987113E+04 0.24941E-03 -0.15028E-03 2076 0.407E-02 0.117E-01
DAV: 4 -0.242912982674E+04 0.44392E-04 -0.17760E-03 2103 0.380E-02 0.922E-02
DAV: 5 -0.242912972448E+04 0.10226E-03 -0.10778E-03 2076 0.323E-02 0.402E-02
DAV: 6 -0.242912971814E+04 0.63358E-05 -0.25293E-04 2031 0.146E-02 0.239E-02
DAV: 7 -0.242912971165E+04 0.64894E-05 -0.29442E-05 1302 0.717E-03
404 F= -.24291297E+04 E0= -.24292119E+04 d E =-.219454E-02
trial-energy change: -0.002195 1 .order -0.002215 -0.002929 -0.001500
step: 0.6476(harm= 0.6476) dis= 0.01336 next Energy= -2429.130520 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912686337E+04 0.28548E-02 -0.21818E+00 1704 0.175E+00 0.326E-01
DAV: 2 -0.242913087146E+04 -0.40081E-02 -0.46619E-02 1950 0.231E-01 0.181E-01
DAV: 3 -0.242913059709E+04 0.27437E-03 -0.14838E-03 2076 0.422E-02 0.121E-01
DAV: 4 -0.242913057348E+04 0.23607E-04 -0.19913E-03 2148 0.411E-02 0.102E-01
DAV: 5 -0.242913045206E+04 0.12142E-03 -0.13277E-03 2175 0.347E-02 0.477E-02
DAV: 6 -0.242913044022E+04 0.11842E-04 -0.31403E-04 2031 0.156E-02 0.251E-02
DAV: 7 -0.242913043403E+04 0.61888E-05 -0.35251E-05 1455 0.781E-03
405 F= -.24291304E+04 E0= -.24292128E+04 d E =-.291692E-02
curvature: -9.01 expect dE=-0.128E+00 dE for cont linesearch -0.529E-05
trial: gam= 1.02162 g(F)= 0.142E-01 g(S)= 0.000E+00 ort =-0.389E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.283E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912919155E+04 0.12487E-02 -0.26723E+00 1704 0.194E+00 0.378E-01
DAV: 2 -0.242913405032E+04 -0.48588E-02 -0.57845E-02 1968 0.261E-01 0.203E-01
DAV: 3 -0.242913363513E+04 0.41519E-03 -0.16366E-03 2076 0.497E-02 0.131E-01
DAV: 4 -0.242913357133E+04 0.63797E-04 -0.22625E-03 2049 0.482E-02 0.103E-01
DAV: 5 -0.242913339343E+04 0.17790E-03 -0.15277E-03 2049 0.371E-02 0.336E-02
DAV: 6 -0.242913339050E+04 0.29303E-05 -0.21977E-04 2022 0.166E-02 0.296E-02
DAV: 7 -0.242913337945E+04 0.11058E-04 -0.60041E-05 1824 0.917E-03 0.191E-02
DAV: 8 -0.242913337024E+04 0.92090E-05 -0.23582E-05 1401 0.731E-03
406 F= -.24291334E+04 E0= -.24292168E+04 d E =-.293620E-02
trial-energy change: -0.002936 1 .order -0.002943 -0.004824 -0.001063
step: 0.4474(harm= 0.4474) dis= 0.00917 next Energy= -2429.133527 (dE=-0.309E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913317391E+04 0.20554E-03 -0.21353E-01 1704 0.550E-01 0.108E-01
DAV: 2 -0.242913355170E+04 -0.37780E-03 -0.46320E-03 1968 0.745E-02 0.576E-02
DAV: 3 -0.242913351218E+04 0.39520E-04 -0.14131E-04 2076 0.158E-02 0.379E-02
DAV: 4 -0.242913350106E+04 0.11123E-04 -0.17713E-04 2103 0.151E-02 0.343E-02
DAV: 5 -0.242913348079E+04 0.20275E-04 -0.14636E-04 1968 0.127E-02 0.173E-02
DAV: 6 -0.242913347776E+04 0.30283E-05 -0.45524E-05 1455 0.674E-03
407 F= -.24291335E+04 E0= -.24292174E+04 d E =-.304373E-02
curvature: -4.57 expect dE=-0.391E-01 dE for cont linesearch -0.511E-06
trial: gam= 0.60557 g(F)= 0.855E-02 g(S)= 0.000E+00 ort =-0.178E-03 (trialstep = 0.369E+00)
search vector abs. value= 0.112E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913374875E+04 -0.26797E-03 -0.11590E+00 1704 0.128E+00 0.259E-01
DAV: 2 -0.242913589311E+04 -0.21444E-02 -0.25434E-02 1950 0.173E-01 0.137E-01
DAV: 3 -0.242913571047E+04 0.18264E-03 -0.72378E-04 2076 0.335E-02 0.889E-02
DAV: 4 -0.242913570311E+04 0.73651E-05 -0.12713E-03 2292 0.335E-02 0.850E-02
DAV: 5 -0.242913563265E+04 0.70460E-04 -0.99256E-04 2283 0.263E-02 0.403E-02
DAV: 6 -0.242913562187E+04 0.10782E-04 -0.15371E-04 2013 0.122E-02 0.206E-02
DAV: 7 -0.242913561792E+04 0.39474E-05 -0.27864E-05 1320 0.727E-03
408 F= -.24291356E+04 E0= -.24292191E+04 d E =-.214016E-02
trial-energy change: -0.002140 1 .order -0.002133 -0.003111 -0.001156
step: 0.5863(harm= 0.5863) dis= 0.00682 next Energy= -2429.135952 (dE=-0.247E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913528312E+04 0.33875E-03 -0.40495E-01 1704 0.759E-01 0.154E-01
DAV: 2 -0.242913603924E+04 -0.75613E-03 -0.89469E-03 1950 0.103E-01 0.807E-02
DAV: 3 -0.242913597184E+04 0.67402E-04 -0.23211E-04 2094 0.203E-02 0.518E-02
DAV: 4 -0.242913596471E+04 0.71304E-05 -0.40211E-04 2193 0.205E-02 0.456E-02
DAV: 5 -0.242913593779E+04 0.26925E-04 -0.28793E-04 2202 0.155E-02 0.197E-02
DAV: 6 -0.242913593590E+04 0.18911E-05 -0.46176E-05 1410 0.708E-03
409 F= -.24291359E+04 E0= -.24292190E+04 d E =-.245814E-02
curvature: -3.89 expect dE=-0.324E-01 dE for cont linesearch -0.103E-05
trial: gam= 0.97206 g(F)= 0.832E-02 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.406E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913587378E+04 0.64010E-04 -0.14106E+00 1704 0.142E+00 0.290E-01
DAV: 2 -0.242913846033E+04 -0.25866E-02 -0.30986E-02 1950 0.192E-01 0.155E-01
DAV: 3 -0.242913826023E+04 0.20010E-03 -0.14153E-03 2094 0.419E-02 0.107E-01
DAV: 4 -0.242913817586E+04 0.84369E-04 -0.99576E-04 2121 0.326E-02 0.806E-02
DAV: 5 -0.242913812879E+04 0.47068E-04 -0.86045E-04 2193 0.316E-02 0.591E-02
DAV: 6 -0.242913809410E+04 0.34694E-04 -0.41732E-04 2166 0.171E-02 0.220E-02
DAV: 7 -0.242913809047E+04 0.36320E-05 -0.42381E-05 1536 0.829E-03
410 F= -.24291381E+04 E0= -.24292208E+04 d E =-.215457E-02
trial-energy change: -0.002155 1 .order -0.002173 -0.003306 -0.001040
step: 0.5916(harm= 0.5916) dis= 0.00696 next Energy= -2429.138348 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913783463E+04 0.25947E-03 -0.29730E-01 1704 0.651E-01 0.135E-01
DAV: 2 -0.242913838834E+04 -0.55371E-03 -0.66160E-03 1968 0.884E-02 0.710E-02
DAV: 3 -0.242913834297E+04 0.45374E-04 -0.30758E-04 2094 0.198E-02 0.491E-02
DAV: 4 -0.242913832312E+04 0.19853E-04 -0.24691E-04 2067 0.152E-02 0.354E-02
DAV: 5 -0.242913830594E+04 0.17177E-04 -0.14280E-04 1995 0.149E-02 0.202E-02
DAV: 6 -0.242913830271E+04 0.32329E-05 -0.64675E-05 1554 0.744E-03
411 F= -.24291383E+04 E0= -.24292208E+04 d E =-.236681E-02
curvature: -4.13 expect dE=-0.360E-01 dE for cont linesearch -0.644E-06
trial: gam= 1.02329 g(F)= 0.873E-02 g(S)= 0.000E+00 ort =-0.133E-03 (trialstep = 0.395E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913826040E+04 0.45540E-04 -0.14779E+00 1704 0.145E+00 0.286E-01
DAV: 2 -0.242914097526E+04 -0.27149E-02 -0.32139E-02 1959 0.195E-01 0.155E-01
DAV: 3 -0.242914077039E+04 0.20488E-03 -0.12374E-03 2076 0.395E-02 0.105E-01
DAV: 4 -0.242914072474E+04 0.45645E-04 -0.13406E-03 2148 0.350E-02 0.882E-02
DAV: 5 -0.242914063998E+04 0.84760E-04 -0.93375E-04 2202 0.313E-02 0.487E-02
DAV: 6 -0.242914062158E+04 0.18405E-04 -0.32266E-04 2112 0.158E-02 0.229E-02
DAV: 7 -0.242914061542E+04 0.61507E-05 -0.33977E-05 1473 0.783E-03
412 F= -.24291406E+04 E0= -.24292242E+04 d E =-.231272E-02
trial-energy change: -0.002313 1 .order -0.002301 -0.003391 -0.001211
step: 0.6140(harm= 0.6140) dis= 0.00747 next Energy= -2429.140940 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914019623E+04 0.42534E-03 -0.45620E-01 1704 0.804E-01 0.160E-01
DAV: 2 -0.242914103585E+04 -0.83962E-03 -0.10016E-02 1968 0.109E-01 0.865E-02
DAV: 3 -0.242914096519E+04 0.70660E-04 -0.38686E-04 2085 0.231E-02 0.586E-02
DAV: 4 -0.242914094593E+04 0.19266E-04 -0.43397E-04 2112 0.204E-02 0.489E-02
DAV: 5 -0.242914090978E+04 0.36143E-04 -0.27874E-04 2094 0.186E-02 0.265E-02
DAV: 6 -0.242914090387E+04 0.59164E-05 -0.10757E-04 1923 0.959E-03 0.140E-02
DAV: 7 -0.242914089958E+04 0.42867E-05 -0.11121E-05 1239 0.540E-03
413 F= -.24291409E+04 E0= -.24292253E+04 d E =-.259687E-02
curvature: -4.56 expect dE=-0.435E-01 dE for cont linesearch -0.647E-06
trial: gam= 1.09527 g(F)= 0.953E-02 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.162E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914088213E+04 0.21740E-04 -0.14387E+00 1704 0.143E+00 0.281E-01
DAV: 2 -0.242914353801E+04 -0.26559E-02 -0.31292E-02 1950 0.191E-01 0.154E-01
DAV: 3 -0.242914335015E+04 0.18786E-03 -0.12743E-03 2130 0.400E-02 0.113E-01
DAV: 4 -0.242914329748E+04 0.52671E-04 -0.14597E-03 2301 0.333E-02 0.982E-02
DAV: 5 -0.242914323219E+04 0.65290E-04 -0.12393E-03 2211 0.306E-02 0.553E-02
DAV: 6 -0.242914319841E+04 0.33780E-04 -0.38813E-04 2058 0.164E-02 0.197E-02
DAV: 7 -0.242914319692E+04 0.14843E-05 -0.44016E-05 1662 0.810E-03
414 F= -.24291432E+04 E0= -.24292277E+04 d E =-.229734E-02
trial-energy change: -0.002297 1 .order -0.002296 -0.003237 -0.001355
step: 0.5931(harm= 0.5931) dis= 0.00805 next Energy= -2429.143683 (dE=-0.278E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914250123E+04 0.69717E-03 -0.74589E-01 1704 0.103E+00 0.205E-01
DAV: 2 -0.242914389421E+04 -0.13930E-02 -0.16352E-02 1950 0.138E-01 0.111E-01
DAV: 3 -0.242914379727E+04 0.96939E-04 -0.67110E-04 2130 0.288E-02 0.796E-02
DAV: 4 -0.242914377218E+04 0.25084E-04 -0.78186E-04 2292 0.241E-02 0.687E-02
DAV: 5 -0.242914373969E+04 0.32496E-04 -0.60054E-04 2211 0.218E-02 0.402E-02
DAV: 6 -0.242914372203E+04 0.17653E-04 -0.19525E-04 1959 0.118E-02 0.144E-02
DAV: 7 -0.242914372101E+04 0.10205E-05 -0.22129E-05 1275 0.599E-03
415 F= -.24291437E+04 E0= -.24292281E+04 d E =-.282143E-02
curvature: -5.13 expect dE=-0.505E-01 dE for cont linesearch -0.145E-05
trial: gam= 0.94891 g(F)= 0.985E-02 g(S)= 0.000E+00 ort = 0.214E-03 (trialstep = 0.394E+00)
search vector abs. value= 0.156E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914335674E+04 0.36529E-03 -0.18529E+00 1704 0.162E+00 0.320E-01
DAV: 2 -0.242914677929E+04 -0.34225E-02 -0.40554E-02 1950 0.219E-01 0.180E-01
DAV: 3 -0.242914659830E+04 0.18098E-03 -0.24896E-03 2184 0.520E-02 0.152E-01
DAV: 4 -0.242914640691E+04 0.19139E-03 -0.20276E-03 2265 0.397E-02 0.106E-01
DAV: 5 -0.242914630091E+04 0.10600E-03 -0.12053E-03 2103 0.366E-02 0.417E-02
DAV: 6 -0.242914628649E+04 0.14427E-04 -0.36362E-04 2067 0.186E-02 0.235E-02
DAV: 7 -0.242914627760E+04 0.88894E-05 -0.46315E-05 1869 0.965E-03
416 F= -.24291463E+04 E0= -.24292294E+04 d E =-.255659E-02
trial-energy change: -0.002557 1 .order -0.002593 -0.003968 -0.001218
step: 0.5692(harm= 0.5692) dis= 0.00761 next Energy= -2429.146584 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914592445E+04 0.36204E-03 -0.36371E-01 1704 0.718E-01 0.144E-01
DAV: 2 -0.242914659561E+04 -0.67116E-03 -0.80545E-03 1968 0.983E-02 0.802E-02
DAV: 3 -0.242914655158E+04 0.44026E-04 -0.48482E-04 2175 0.240E-02 0.672E-02
DAV: 4 -0.242914651055E+04 0.41030E-04 -0.41583E-04 2265 0.184E-02 0.481E-02
DAV: 5 -0.242914647819E+04 0.32363E-04 -0.25682E-04 2058 0.183E-02 0.220E-02
DAV: 6 -0.242914647057E+04 0.76155E-05 -0.10194E-04 1950 0.101E-02 0.116E-02
DAV: 7 -0.242914646600E+04 0.45781E-05 -0.12527E-05 1266 0.597E-03
417 F= -.24291465E+04 E0= -.24292288E+04 d E =-.274498E-02
curvature: -4.43 expect dE=-0.398E-01 dE for cont linesearch -0.155E-05
trial: gam= 0.98390 g(F)= 0.900E-02 g(S)= 0.000E+00 ort =-0.234E-03 (trialstep = 0.420E+00)
search vector abs. value= 0.160E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914522317E+04 0.12474E-02 -0.21843E+00 1704 0.176E+00 0.342E-01
DAV: 2 -0.242914928067E+04 -0.40575E-02 -0.47503E-02 1950 0.236E-01 0.182E-01
DAV: 3 -0.242914896324E+04 0.31743E-03 -0.11131E-03 2076 0.426E-02 0.118E-01
DAV: 4 -0.242914900335E+04 -0.40112E-04 -0.23857E-03 2292 0.464E-02 0.128E-01
DAV: 5 -0.242914881890E+04 0.18445E-03 -0.18826E-03 2292 0.358E-02 0.458E-02
DAV: 6 -0.242914881721E+04 0.16920E-05 -0.25956E-04 1995 0.153E-02 0.266E-02
DAV: 7 -0.242914881074E+04 0.64687E-05 -0.48275E-05 1734 0.883E-03
418 F= -.24291488E+04 E0= -.24292314E+04 d E =-.234474E-02
trial-energy change: -0.002345 1 .order -0.002343 -0.003681 -0.001005
step: 0.5776(harm= 0.5776) dis= 0.00843 next Energy= -2429.148997 (dE=-0.253E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914847219E+04 0.34501E-03 -0.30819E-01 1704 0.660E-01 0.132E-01
DAV: 2 -0.242914905793E+04 -0.58574E-03 -0.68289E-03 1950 0.895E-02 0.684E-02
DAV: 3 -0.242914901407E+04 0.43862E-04 -0.16389E-04 2076 0.166E-02 0.437E-02
DAV: 4 -0.242914901316E+04 0.90661E-06 -0.29115E-04 2121 0.175E-02 0.381E-02
DAV: 5 -0.242914899219E+04 0.20971E-04 -0.20310E-04 2058 0.132E-02 0.155E-02
DAV: 6 -0.242914899139E+04 0.80856E-06 -0.30920E-05 1248 0.559E-03
419 F= -.24291490E+04 E0= -.24292319E+04 d E =-.252539E-02
curvature: -5.27 expect dE=-0.529E-01 dE for cont linesearch -0.171E-06
trial: gam= 0.99992 g(F)= 0.100E-01 g(S)= 0.000E+00 ort =-0.720E-04 (trialstep = 0.425E+00)
search vector abs. value= 0.170E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914782463E+04 0.11676E-02 -0.23948E+00 1704 0.184E+00 0.357E-01
DAV: 2 -0.242915221254E+04 -0.43879E-02 -0.52268E-02 1959 0.248E-01 0.195E-01
DAV: 3 -0.242915189039E+04 0.32216E-03 -0.19183E-03 2085 0.509E-02 0.135E-01
DAV: 4 -0.242915180467E+04 0.85719E-04 -0.17645E-03 2256 0.437E-02 0.117E-01
DAV: 5 -0.242915167975E+04 0.12491E-03 -0.16148E-03 2229 0.400E-02 0.712E-02
DAV: 6 -0.242915162885E+04 0.50907E-04 -0.69098E-04 2175 0.222E-02 0.278E-02
DAV: 7 -0.242915162052E+04 0.83326E-05 -0.66317E-05 1968 0.110E-02
420 F= -.24291516E+04 E0= -.24292359E+04 d E =-.262913E-02
trial-energy change: -0.002629 1 .order -0.002667 -0.004237 -0.001096
step: 0.5737(harm= 0.5737) dis= 0.00930 next Energy= -2429.151850 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915129396E+04 0.33488E-03 -0.29226E-01 1704 0.642E-01 0.127E-01
DAV: 2 -0.242915183540E+04 -0.54143E-03 -0.64925E-03 1977 0.876E-02 0.680E-02
DAV: 3 -0.242915179124E+04 0.44156E-04 -0.22899E-04 2085 0.187E-02 0.471E-02
DAV: 4 -0.242915177919E+04 0.12052E-04 -0.22997E-04 2175 0.162E-02 0.427E-02
DAV: 5 -0.242915175578E+04 0.23404E-04 -0.20607E-04 2085 0.152E-02 0.245E-02
DAV: 6 -0.242915174848E+04 0.73028E-05 -0.86253E-05 1671 0.860E-03
421 F= -.24291517E+04 E0= -.24292366E+04 d E =-.275710E-02
curvature: -4.89 expect dE=-0.488E-01 dE for cont linesearch -0.258E-05
trial: gam= 1.01881 g(F)= 0.999E-02 g(S)= 0.000E+00 ort =-0.299E-03 (trialstep = 0.416E+00)
search vector abs. value= 0.186E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915018192E+04 0.15739E-02 -0.25209E+00 1704 0.188E+00 0.364E-01
DAV: 2 -0.242915487681E+04 -0.46949E-02 -0.55193E-02 1959 0.253E-01 0.198E-01
DAV: 3 -0.242915453103E+04 0.34578E-03 -0.17954E-03 2085 0.494E-02 0.132E-01
DAV: 4 -0.242915445804E+04 0.72991E-04 -0.22059E-03 2184 0.451E-02 0.102E-01
DAV: 5 -0.242915435169E+04 0.10635E-03 -0.15609E-03 2130 0.382E-02 0.520E-02
DAV: 6 -0.242915433477E+04 0.16926E-04 -0.33323E-04 2040 0.178E-02 0.294E-02
DAV: 7 -0.242915432568E+04 0.90838E-05 -0.45556E-05 1680 0.931E-03
422 F= -.24291543E+04 E0= -.24292387E+04 d E =-.257720E-02
trial-energy change: -0.002577 1 .order -0.002563 -0.004031 -0.001095
step: 0.5714(harm= 0.5714) dis= 0.01014 next Energy= -2429.154516 (dE=-0.277E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915391891E+04 0.41586E-03 -0.35127E-01 1704 0.703E-01 0.138E-01
DAV: 2 -0.242915458611E+04 -0.66720E-03 -0.78126E-03 1968 0.953E-02 0.736E-02
DAV: 3 -0.242915453537E+04 0.50745E-04 -0.21501E-04 2085 0.190E-02 0.482E-02
DAV: 4 -0.242915452338E+04 0.11987E-04 -0.27522E-04 2094 0.176E-02 0.351E-02
DAV: 5 -0.242915450234E+04 0.21044E-04 -0.15076E-04 2013 0.146E-02 0.114E-02
DAV: 6 -0.242915450207E+04 0.26805E-06 -0.30110E-05 1383 0.673E-03
423 F= -.24291545E+04 E0= -.24292385E+04 d E =-.275359E-02
curvature: -5.48 expect dE=-0.528E-01 dE for cont linesearch -0.746E-06
trial: gam= 0.92026 g(F)= 0.965E-02 g(S)= 0.000E+00 ort =-0.159E-03 (trialstep = 0.447E+00)
search vector abs. value= 0.167E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915247739E+04 0.20249E-02 -0.27055E+00 1704 0.195E+00 0.392E-01
DAV: 2 -0.242915752883E+04 -0.50514E-02 -0.59597E-02 1950 0.264E-01 0.202E-01
DAV: 3 -0.242915716450E+04 0.36432E-03 -0.19087E-03 2085 0.515E-02 0.141E-01
DAV: 4 -0.242915717161E+04 -0.71020E-05 -0.30399E-03 2364 0.494E-02 0.151E-01
DAV: 5 -0.242915692897E+04 0.24264E-03 -0.22900E-03 2247 0.431E-02 0.516E-02
DAV: 6 -0.242915692416E+04 0.48061E-05 -0.45536E-04 2031 0.206E-02 0.304E-02
DAV: 7 -0.242915691446E+04 0.97015E-05 -0.68025E-05 1941 0.104E-02
424 F= -.24291569E+04 E0= -.24292404E+04 d E =-.241239E-02
trial-energy change: -0.002412 1 .order -0.002437 -0.004248 -0.000625
step: 0.5243(harm= 0.5243) dis= 0.00904 next Energy= -2429.156993 (dE=-0.249E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915681256E+04 0.11160E-03 -0.80669E-02 1716 0.338E-01 0.720E-02
DAV: 2 -0.242915696858E+04 -0.15602E-03 -0.18542E-03 1977 0.467E-02 0.350E-02
DAV: 3 -0.242915695558E+04 0.12999E-04 -0.54454E-05 1779 0.968E-03 0.230E-02
DAV: 4 -0.242915695219E+04 0.33895E-05 -0.76949E-05 1455 0.950E-03
425 F= -.24291570E+04 E0= -.24292403E+04 d E =-.245012E-02
curvature: -4.60 expect dE=-0.395E-01 dE for cont linesearch -0.670E-08
trial: gam= 0.87262 g(F)= 0.860E-02 g(S)= 0.000E+00 ort = 0.156E-04 (trialstep = 0.463E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915558776E+04 0.13678E-02 -0.23391E+00 1704 0.181E+00 0.353E-01
DAV: 2 -0.242915992458E+04 -0.43368E-02 -0.50895E-02 1950 0.243E-01 0.190E-01
DAV: 3 -0.242915963009E+04 0.29450E-03 -0.17370E-03 2121 0.494E-02 0.138E-01
DAV: 4 -0.242915958701E+04 0.43079E-04 -0.23677E-03 2346 0.420E-02 0.132E-01
DAV: 5 -0.242915941381E+04 0.17320E-03 -0.18721E-03 2256 0.417E-02 0.559E-02
DAV: 6 -0.242915938693E+04 0.26884E-04 -0.49159E-04 2040 0.205E-02 0.271E-02
DAV: 7 -0.242915937861E+04 0.83159E-05 -0.61035E-05 1905 0.103E-02
426 F= -.24291594E+04 E0= -.24292437E+04 d E =-.242642E-02
trial-energy change: -0.002426 1 .order -0.002470 -0.003984 -0.000955
step: 0.6277(harm= 0.6085) dis= 0.00973 next Energy= -2429.159547 (dE=-0.259E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915898864E+04 0.39829E-03 -0.29886E-01 1704 0.649E-01 0.129E-01
DAV: 2 -0.242915955252E+04 -0.56388E-03 -0.66740E-03 1977 0.883E-02 0.676E-02
DAV: 3 -0.242915950480E+04 0.47722E-04 -0.19299E-04 2076 0.183E-02 0.454E-02
DAV: 4 -0.242915949714E+04 0.76582E-05 -0.32374E-04 2139 0.166E-02 0.427E-02
DAV: 5 -0.242915946698E+04 0.30163E-04 -0.20140E-04 2049 0.155E-02 0.193E-02
DAV: 6 -0.242915946388E+04 0.31010E-05 -0.57034E-05 1671 0.753E-03
427 F= -.24291595E+04 E0= -.24292444E+04 d E =-.251169E-02
curvature: -4.70 expect dE=-0.498E-01 dE for cont linesearch -0.937E-05
trial: gam= 1.25485 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.519E-03 (trialstep = 0.302E+00)
search vector abs. value= 0.223E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915895763E+04 0.50935E-03 -0.16064E+00 1704 0.150E+00 0.291E-01
DAV: 2 -0.242916200320E+04 -0.30456E-02 -0.35387E-02 1950 0.202E-01 0.163E-01
DAV: 3 -0.242916185984E+04 0.14336E-03 -0.20356E-03 2211 0.441E-02 0.134E-01
DAV: 4 -0.242916173354E+04 0.12630E-03 -0.17012E-03 2301 0.339E-02 0.975E-02
DAV: 5 -0.242916167917E+04 0.54362E-04 -0.10559E-03 2121 0.333E-02 0.465E-02
DAV: 6 -0.242916165393E+04 0.25246E-04 -0.36726E-04 2049 0.173E-02 0.206E-02
DAV: 7 -0.242916165016E+04 0.37638E-05 -0.33977E-05 1590 0.776E-03
428 F= -.24291617E+04 E0= -.24292467E+04 d E =-.218629E-02
trial-energy change: -0.002186 1 .order -0.002203 -0.002999 -0.001408
step: 0.5684(harm= 0.5684) dis= 0.01107 next Energy= -2429.162290 (dE=-0.283E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916011233E+04 0.15416E-02 -0.12573E+00 1704 0.133E+00 0.258E-01
DAV: 2 -0.242916251571E+04 -0.24034E-02 -0.27822E-02 1950 0.179E-01 0.145E-01
DAV: 3 -0.242916240601E+04 0.10970E-03 -0.16851E-03 2202 0.391E-02 0.120E-01
DAV: 4 -0.242916230350E+04 0.10251E-03 -0.13936E-03 2301 0.301E-02 0.861E-02
DAV: 5 -0.242916226073E+04 0.42767E-04 -0.78199E-04 2103 0.292E-02 0.400E-02
DAV: 6 -0.242916224207E+04 0.18666E-04 -0.28469E-04 2067 0.151E-02 0.180E-02
DAV: 7 -0.242916223883E+04 0.32370E-05 -0.25937E-05 1392 0.693E-03
429 F= -.24291622E+04 E0= -.24292471E+04 d E =-.277495E-02
curvature: -6.36 expect dE=-0.683E-01 dE for cont linesearch -0.103E-05
trial: gam= 0.89774 g(F)= 0.107E-01 g(S)= 0.000E+00 ort =-0.190E-03 (trialstep = 0.355E+00)
search vector abs. value= 0.190E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916162692E+04 0.61514E-03 -0.18831E+00 1704 0.163E+00 0.317E-01
DAV: 2 -0.242916512983E+04 -0.35029E-02 -0.41407E-02 1950 0.219E-01 0.178E-01
DAV: 3 -0.242916495739E+04 0.17245E-03 -0.26250E-03 2202 0.496E-02 0.148E-01
DAV: 4 -0.242916479314E+04 0.16425E-03 -0.21751E-03 2301 0.384E-02 0.108E-01
DAV: 5 -0.242916467412E+04 0.11902E-03 -0.96310E-04 2067 0.361E-02 0.343E-02
DAV: 6 -0.242916467092E+04 0.31958E-05 -0.31182E-04 2058 0.183E-02 0.246E-02
DAV: 7 -0.242916466102E+04 0.99067E-05 -0.50000E-05 1851 0.921E-03
430 F= -.24291647E+04 E0= -.24292485E+04 d E =-.242218E-02
trial-energy change: -0.002422 1 .order -0.002448 -0.003750 -0.001147
step: 0.5114(harm= 0.5114) dis= 0.00892 next Energy= -2429.164940 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916427469E+04 0.39623E-03 -0.36611E-01 1704 0.718E-01 0.142E-01
DAV: 2 -0.242916495234E+04 -0.67765E-03 -0.81264E-03 1977 0.975E-02 0.783E-02
DAV: 3 -0.242916490949E+04 0.42858E-04 -0.48958E-04 2175 0.226E-02 0.644E-02
DAV: 4 -0.242916487752E+04 0.31968E-04 -0.45573E-04 2301 0.178E-02 0.493E-02
DAV: 5 -0.242916483849E+04 0.39027E-04 -0.18515E-04 2004 0.182E-02 0.162E-02
DAV: 6 -0.242916483575E+04 0.27428E-05 -0.80473E-05 1959 0.961E-03
431 F= -.24291648E+04 E0= -.24292479E+04 d E =-.259692E-02
curvature: -4.59 expect dE=-0.401E-01 dE for cont linesearch -0.361E-05
trial: gam= 0.83526 g(F)= 0.873E-02 g(S)= 0.000E+00 ort =-0.386E-03 (trialstep = 0.386E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916416362E+04 0.67487E-03 -0.16722E+00 1704 0.154E+00 0.311E-01
DAV: 2 -0.242916731130E+04 -0.31477E-02 -0.37050E-02 1950 0.208E-01 0.161E-01
DAV: 3 -0.242916707300E+04 0.23830E-03 -0.10686E-03 2076 0.400E-02 0.105E-01
DAV: 4 -0.242916703788E+04 0.35122E-04 -0.11388E-03 2103 0.361E-02 0.859E-02
DAV: 5 -0.242916695094E+04 0.86938E-04 -0.84281E-04 2103 0.302E-02 0.396E-02
DAV: 6 -0.242916694326E+04 0.76815E-05 -0.23817E-04 2031 0.145E-02 0.242E-02
DAV: 7 -0.242916693760E+04 0.56681E-05 -0.35471E-05 1275 0.741E-03
432 F= -.24291669E+04 E0= -.24292503E+04 d E =-.210185E-02
trial-energy change: -0.002102 1 .order -0.002094 -0.003249 -0.000939
step: 0.5433(harm= 0.5433) dis= 0.00792 next Energy= -2429.167120 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916665619E+04 0.28708E-03 -0.27659E-01 1704 0.626E-01 0.129E-01
DAV: 2 -0.242916718714E+04 -0.53095E-03 -0.62085E-03 1950 0.850E-02 0.656E-02
DAV: 3 -0.242916714802E+04 0.39117E-04 -0.19799E-04 2085 0.171E-02 0.435E-02
DAV: 4 -0.242916714070E+04 0.73192E-05 -0.24412E-04 2076 0.150E-02 0.342E-02
DAV: 5 -0.242916712340E+04 0.17303E-04 -0.13518E-04 2004 0.125E-02 0.921E-03
DAV: 6 -0.242916712386E+04 -0.45508E-06 -0.22166E-05 1212 0.554E-03
433 F= -.24291671E+04 E0= -.24292508E+04 d E =-.228811E-02
curvature: -4.54 expect dE=-0.364E-01 dE for cont linesearch -0.819E-07
trial: gam= 0.85169 g(F)= 0.802E-02 g(S)= 0.000E+00 ort =-0.504E-04 (trialstep = 0.418E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916675358E+04 0.36982E-03 -0.14971E+00 1704 0.146E+00 0.295E-01
DAV: 2 -0.242916948723E+04 -0.27337E-02 -0.33133E-02 1977 0.198E-01 0.157E-01
DAV: 3 -0.242916926975E+04 0.21748E-03 -0.13922E-03 2094 0.433E-02 0.112E-01
DAV: 4 -0.242916920096E+04 0.68790E-04 -0.13199E-03 2310 0.365E-02 0.979E-02
DAV: 5 -0.242916909762E+04 0.10334E-03 -0.10431E-03 2193 0.334E-02 0.515E-02
DAV: 6 -0.242916906895E+04 0.28670E-04 -0.41545E-04 2058 0.187E-02 0.226E-02
DAV: 7 -0.242916906130E+04 0.76539E-05 -0.49471E-05 1914 0.972E-03
434 F= -.24291691E+04 E0= -.24292538E+04 d E =-.193744E-02
trial-energy change: -0.001937 1 .order -0.001977 -0.003332 -0.000622
step: 0.5136(harm= 0.5136) dis= 0.00627 next Energy= -2429.169173 (dE=-0.205E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916898459E+04 0.84362E-04 -0.79136E-02 1704 0.335E-01 0.703E-02
DAV: 2 -0.242916912806E+04 -0.14347E-03 -0.17989E-03 2004 0.468E-02 0.366E-02
DAV: 3 -0.242916911327E+04 0.14791E-04 -0.79494E-05 1941 0.113E-02 0.266E-02
DAV: 4 -0.242916910662E+04 0.66517E-05 -0.71917E-05 1473 0.932E-03
435 F= -.24291691E+04 E0= -.24292541E+04 d E =-.198276E-02
curvature: -3.54 expect dE=-0.234E-01 dE for cont linesearch -0.780E-06
trial: gam= 0.81852 g(F)= 0.661E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.437E+00)
search vector abs. value= 0.805E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916899632E+04 0.11695E-03 -0.11820E+00 1704 0.129E+00 0.266E-01
DAV: 2 -0.242917117437E+04 -0.21781E-02 -0.26077E-02 1959 0.176E-01 0.141E-01
DAV: 3 -0.242917102987E+04 0.14450E-03 -0.12241E-03 2139 0.395E-02 0.107E-01
DAV: 4 -0.242917096981E+04 0.60066E-04 -0.13197E-03 2265 0.328E-02 0.889E-02
DAV: 5 -0.242917090011E+04 0.69696E-04 -0.88140E-04 2130 0.295E-02 0.416E-02
DAV: 6 -0.242917088510E+04 0.15017E-04 -0.29067E-04 2058 0.152E-02 0.200E-02
DAV: 7 -0.242917088134E+04 0.37526E-05 -0.32519E-05 1500 0.742E-03
436 F= -.24291709E+04 E0= -.24292554E+04 d E =-.177472E-02
trial-energy change: -0.001775 1 .order -0.001820 -0.002944 -0.000695
step: 0.5984(harm= 0.5718) dis= 0.00580 next Energy= -2429.171008 (dE=-0.190E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917070415E+04 0.18094E-03 -0.16237E-01 1704 0.480E-01 0.100E-01
DAV: 2 -0.242917101362E+04 -0.30947E-03 -0.36920E-03 1986 0.663E-02 0.530E-02
DAV: 3 -0.242917099464E+04 0.18989E-04 -0.23163E-04 2175 0.162E-02 0.435E-02
DAV: 4 -0.242917097982E+04 0.14817E-04 -0.21605E-04 1788 0.127E-02 0.325E-02
DAV: 5 -0.242917096740E+04 0.12424E-04 -0.10241E-04 1914 0.123E-02 0.133E-02
DAV: 6 -0.242917096541E+04 0.19878E-05 -0.40361E-05 1356 0.653E-03
437 F= -.24291710E+04 E0= -.24292551E+04 d E =-.185879E-02
curvature: -3.28 expect dE=-0.251E-01 dE for cont linesearch -0.891E-05
trial: gam= 1.18585 g(F)= 0.765E-02 g(S)= 0.000E+00 ort =-0.467E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917114614E+04 -0.17874E-03 -0.89809E-01 1704 0.113E+00 0.224E-01
DAV: 2 -0.242917280368E+04 -0.16575E-02 -0.19691E-02 1959 0.152E-01 0.122E-01
DAV: 3 -0.242917270955E+04 0.94127E-04 -0.10524E-03 2139 0.343E-02 0.975E-02
DAV: 4 -0.242917264708E+04 0.62465E-04 -0.10158E-03 2274 0.277E-02 0.755E-02
DAV: 5 -0.242917259498E+04 0.52107E-04 -0.60155E-04 2103 0.257E-02 0.327E-02
DAV: 6 -0.242917258548E+04 0.94995E-05 -0.20558E-04 2058 0.129E-02 0.170E-02
DAV: 7 -0.242917258117E+04 0.43125E-05 -0.20551E-05 1275 0.645E-03
438 F= -.24291726E+04 E0= -.24292561E+04 d E =-.161576E-02
trial-energy change: -0.001616 1 .order -0.001625 -0.002238 -0.001011
step: 0.5754(harm= 0.5754) dis= 0.00650 next Energy= -2429.173007 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917197591E+04 0.60957E-03 -0.61081E-01 1704 0.930E-01 0.185E-01
DAV: 2 -0.242917310909E+04 -0.11332E-02 -0.13445E-02 1959 0.125E-01 0.100E-01
DAV: 3 -0.242917303998E+04 0.69105E-04 -0.68812E-04 2139 0.282E-02 0.792E-02
DAV: 4 -0.242917300062E+04 0.39364E-04 -0.70029E-04 2265 0.231E-02 0.631E-02
DAV: 5 -0.242917295941E+04 0.41208E-04 -0.41220E-04 2103 0.217E-02 0.274E-02
DAV: 6 -0.242917295236E+04 0.70456E-05 -0.14377E-04 2022 0.109E-02 0.142E-02
DAV: 7 -0.242917294858E+04 0.37861E-05 -0.14880E-05 1212 0.580E-03
439 F= -.24291729E+04 E0= -.24292560E+04 d E =-.198317E-02
curvature: -4.85 expect dE=-0.438E-01 dE for cont linesearch -0.106E-05
trial: gam= 1.02902 g(F)= 0.902E-02 g(S)= 0.000E+00 ort =-0.162E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.135E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917313528E+04 -0.18292E-03 -0.10843E+00 1704 0.124E+00 0.251E-01
DAV: 2 -0.242917516154E+04 -0.20263E-02 -0.23880E-02 1950 0.168E-01 0.129E-01
DAV: 3 -0.242917498128E+04 0.18027E-03 -0.42871E-04 2076 0.302E-02 0.792E-02
DAV: 4 -0.242917491864E+04 0.62631E-04 -0.53860E-04 2058 0.343E-02 0.399E-02
DAV: 5 -0.242917490583E+04 0.12812E-04 -0.31469E-04 2058 0.181E-02 0.252E-02
DAV: 6 -0.242917489946E+04 0.63741E-05 -0.46493E-05 1428 0.793E-03
440 F= -.24291749E+04 E0= -.24292588E+04 d E =-.195088E-02
trial-energy change: -0.001951 1 .order -0.001937 -0.002874 -0.001000
step: 0.4981(harm= 0.4981) dis= 0.00583 next Energy= -2429.175153 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917464558E+04 0.26025E-03 -0.30918E-01 1704 0.663E-01 0.138E-01
DAV: 2 -0.242917522206E+04 -0.57648E-03 -0.69254E-03 1968 0.907E-02 0.708E-02
DAV: 3 -0.242917517280E+04 0.49260E-04 -0.23572E-04 2103 0.195E-02 0.502E-02
DAV: 4 -0.242917517030E+04 0.24972E-05 -0.41666E-04 2337 0.185E-02 0.552E-02
DAV: 5 -0.242917512235E+04 0.47953E-04 -0.20571E-04 2049 0.168E-02 0.111E-02
DAV: 6 -0.242917512276E+04 -0.40868E-06 -0.44695E-05 1851 0.864E-03
441 F= -.24291751E+04 E0= -.24292597E+04 d E =-.217418E-02
curvature: -3.81 expect dE=-0.263E-01 dE for cont linesearch -0.675E-06
trial: gam= 0.76605 g(F)= 0.690E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.359E+00)
search vector abs. value= 0.861E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917532566E+04 -0.20331E-03 -0.84129E-01 1704 0.110E+00 0.231E-01
DAV: 2 -0.242917689419E+04 -0.15685E-02 -0.18815E-02 1968 0.150E-01 0.117E-01
DAV: 3 -0.242917675167E+04 0.14251E-03 -0.56637E-04 2094 0.293E-02 0.756E-02
DAV: 4 -0.242917674292E+04 0.87578E-05 -0.95441E-04 2229 0.281E-02 0.699E-02
DAV: 5 -0.242917668063E+04 0.62286E-04 -0.61572E-04 2238 0.219E-02 0.274E-02
DAV: 6 -0.242917667888E+04 0.17474E-05 -0.10451E-04 1968 0.102E-02 0.181E-02
DAV: 7 -0.242917667473E+04 0.41564E-05 -0.19844E-05 1149 0.596E-03
442 F= -.24291767E+04 E0= -.24292615E+04 d E =-.155197E-02
trial-energy change: -0.001552 1 .order -0.001564 -0.002437 -0.000692
step: 0.5018(harm= 0.5018) dis= 0.00457 next Energy= -2429.176824 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917659237E+04 0.86515E-04 -0.13227E-01 1704 0.434E-01 0.933E-02
DAV: 2 -0.242917684346E+04 -0.25109E-03 -0.29935E-03 1986 0.597E-02 0.463E-02
DAV: 3 -0.242917682050E+04 0.22956E-04 -0.86837E-05 2049 0.121E-02 0.298E-02
DAV: 4 -0.242917681759E+04 0.29125E-05 -0.12204E-04 1725 0.112E-02 0.242E-02
DAV: 5 -0.242917680700E+04 0.10592E-04 -0.68177E-05 1464 0.885E-03 0.679E-03
DAV: 6 -0.242917680726E+04 -0.26688E-06 -0.13699E-05 1077 0.437E-03
443 F= -.24291768E+04 E0= -.24292617E+04 d E =-.168450E-02
curvature: -3.19 expect dE=-0.192E-01 dE for cont linesearch -0.123E-06
trial: gam= 0.82564 g(F)= 0.603E-02 g(S)= 0.000E+00 ort = 0.577E-04 (trialstep = 0.388E+00)
search vector abs. value= 0.648E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917724872E+04 -0.44173E-03 -0.71640E-01 1704 0.101E+00 0.209E-01
DAV: 2 -0.242917854499E+04 -0.12963E-02 -0.15997E-02 1986 0.138E-01 0.115E-01
DAV: 3 -0.242917845676E+04 0.88227E-04 -0.12528E-03 2166 0.343E-02 0.941E-02
DAV: 4 -0.242917838266E+04 0.74102E-04 -0.99647E-04 2247 0.257E-02 0.675E-02
DAV: 5 -0.242917834273E+04 0.39933E-04 -0.46157E-04 2112 0.235E-02 0.356E-02
DAV: 6 -0.242917832422E+04 0.18511E-04 -0.18848E-04 2067 0.140E-02 0.155E-02
DAV: 7 -0.242917831960E+04 0.46106E-05 -0.24543E-05 1419 0.731E-03
444 F= -.24291783E+04 E0= -.24292623E+04 d E =-.151234E-02
trial-energy change: -0.001512 1 .order -0.001524 -0.002356 -0.000693
step: 0.5494(harm= 0.5494) dis= 0.00420 next Energy= -2429.178476 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917826006E+04 0.64157E-04 -0.12454E-01 1704 0.421E-01 0.883E-02
DAV: 2 -0.242917848250E+04 -0.22244E-03 -0.28253E-03 2004 0.584E-02 0.484E-02
DAV: 3 -0.242917846078E+04 0.21721E-04 -0.22004E-04 2139 0.152E-02 0.394E-02
DAV: 4 -0.242917844472E+04 0.16054E-04 -0.18475E-04 1662 0.116E-02 0.292E-02
DAV: 5 -0.242917842900E+04 0.15725E-04 -0.83139E-05 1851 0.120E-02 0.153E-02
DAV: 6 -0.242917842387E+04 0.51248E-05 -0.41707E-05 1590 0.727E-03
445 F= -.24291784E+04 E0= -.24292619E+04 d E =-.161661E-02
curvature: -2.93 expect dE=-0.175E-01 dE for cont linesearch -0.108E-05
trial: gam= 1.01541 g(F)= 0.597E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.376E+00)
search vector abs. value= 0.725E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917865157E+04 -0.22257E-03 -0.75297E-01 1704 0.103E+00 0.218E-01
DAV: 2 -0.242918005040E+04 -0.13988E-02 -0.16806E-02 1968 0.141E-01 0.114E-01
DAV: 3 -0.242917993603E+04 0.11437E-03 -0.74519E-04 2103 0.309E-02 0.769E-02
DAV: 4 -0.242917989874E+04 0.37289E-04 -0.71631E-04 2094 0.248E-02 0.574E-02
DAV: 5 -0.242917985591E+04 0.42825E-04 -0.37871E-04 2049 0.209E-02 0.170E-02
DAV: 6 -0.242917985812E+04 -0.22035E-05 -0.81026E-05 1941 0.947E-03
446 F= -.24291799E+04 E0= -.24292634E+04 d E =-.143424E-02
trial-energy change: -0.001434 1 .order -0.001426 -0.002185 -0.000667
step: 0.5410(harm= 0.5410) dis= 0.00429 next Energy= -2429.179997 (dE=-0.157E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917975792E+04 0.97993E-04 -0.14582E-01 1704 0.455E-01 0.101E-01
DAV: 2 -0.242918003692E+04 -0.27900E-03 -0.33440E-03 1986 0.630E-02 0.508E-02
DAV: 3 -0.242918001696E+04 0.19958E-04 -0.18659E-04 2094 0.151E-02 0.370E-02
DAV: 4 -0.242918000769E+04 0.92740E-05 -0.18194E-04 1590 0.119E-02 0.290E-02
DAV: 5 -0.242918000161E+04 0.60819E-05 -0.11441E-04 1878 0.111E-02 0.176E-02
DAV: 6 -0.242917999801E+04 0.35969E-05 -0.34483E-05 1212 0.583E-03
447 F= -.24291800E+04 E0= -.24292637E+04 d E =-.157413E-02
curvature: -3.37 expect dE=-0.203E-01 dE for cont linesearch -0.134E-06
trial: gam= 0.92297 g(F)= 0.601E-02 g(S)= 0.000E+00 ort =-0.536E-04 (trialstep = 0.409E+00)
search vector abs. value= 0.677E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918019918E+04 -0.19758E-03 -0.82346E-01 1704 0.108E+00 0.225E-01
DAV: 2 -0.242918168152E+04 -0.14823E-02 -0.18238E-02 1986 0.148E-01 0.119E-01
DAV: 3 -0.242918154949E+04 0.13203E-03 -0.82790E-04 2085 0.330E-02 0.827E-02
DAV: 4 -0.242918150331E+04 0.46184E-04 -0.78475E-04 2211 0.286E-02 0.714E-02
DAV: 5 -0.242918143342E+04 0.69888E-04 -0.57033E-04 2166 0.263E-02 0.401E-02
DAV: 6 -0.242918141786E+04 0.15565E-04 -0.25196E-04 2103 0.143E-02 0.197E-02
DAV: 7 -0.242918141028E+04 0.75811E-05 -0.25647E-05 1509 0.755E-03
448 F= -.24291814E+04 E0= -.24292663E+04 d E =-.141227E-02
trial-energy change: -0.001412 1 .order -0.001448 -0.002436 -0.000461
step: 0.5043(harm= 0.5043) dis= 0.00381 next Energy= -2429.181500 (dE=-0.150E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918137614E+04 0.41713E-04 -0.45076E-02 1716 0.253E-01 0.539E-02
DAV: 2 -0.242918145409E+04 -0.77943E-04 -0.10423E-03 2040 0.360E-02 0.286E-02
DAV: 3 -0.242918144183E+04 0.12251E-04 -0.52513E-05 1797 0.935E-03 0.198E-02
DAV: 4 -0.242918143580E+04 0.60306E-05 -0.51654E-05 1401 0.783E-03
449 F= -.24291814E+04 E0= -.24292666E+04 d E =-.143780E-02
curvature: -2.86 expect dE=-0.145E-01 dE for cont linesearch -0.206E-07
trial: gam= 0.83839 g(F)= 0.505E-02 g(S)= 0.000E+00 ort = 0.221E-04 (trialstep = 0.428E+00)
search vector abs. value= 0.527E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918158395E+04 -0.14211E-03 -0.71150E-01 1704 0.101E+00 0.219E-01
DAV: 2 -0.242918288258E+04 -0.12986E-02 -0.15797E-02 1977 0.138E-01 0.110E-01
DAV: 3 -0.242918276437E+04 0.11821E-03 -0.49516E-04 2112 0.292E-02 0.745E-02
DAV: 4 -0.242918277351E+04 -0.91340E-05 -0.82301E-04 2328 0.275E-02 0.798E-02
DAV: 5 -0.242918269867E+04 0.74833E-04 -0.62724E-04 2247 0.229E-02 0.284E-02
DAV: 6 -0.242918269701E+04 0.16674E-05 -0.14293E-04 2022 0.109E-02 0.170E-02
DAV: 7 -0.242918269391E+04 0.30992E-05 -0.19761E-05 1176 0.589E-03
450 F= -.24291827E+04 E0= -.24292675E+04 d E =-.125810E-02
trial-energy change: -0.001258 1 .order -0.001281 -0.002169 -0.000393
step: 0.5227(harm= 0.5227) dis= 0.00349 next Energy= -2429.182761 (dE=-0.132E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918267927E+04 0.17733E-04 -0.35155E-02 1716 0.224E-01 0.507E-02
DAV: 2 -0.242918274654E+04 -0.67264E-04 -0.81601E-04 1995 0.315E-02 0.249E-02
DAV: 3 -0.242918274006E+04 0.64732E-05 -0.31330E-05 1473 0.763E-03
451 F= -.24291827E+04 E0= -.24292674E+04 d E =-.130426E-02
curvature: -2.71 expect dE=-0.127E-01 dE for cont linesearch -0.146E-05
trial: gam= 0.83814 g(F)= 0.468E-02 g(S)= 0.000E+00 ort = 0.169E-03 (trialstep = 0.447E+00)
search vector abs. value= 0.420E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918305809E+04 -0.31155E-03 -0.61739E-01 1704 0.939E-01 0.213E-01
DAV: 2 -0.242918409879E+04 -0.10407E-02 -0.13564E-02 1995 0.130E-01 0.107E-01
DAV: 3 -0.242918397069E+04 0.12810E-03 -0.52965E-04 2085 0.297E-02 0.705E-02
DAV: 4 -0.242918395518E+04 0.15519E-04 -0.67971E-04 2193 0.273E-02 0.671E-02
DAV: 5 -0.242918388681E+04 0.68371E-04 -0.51180E-04 2166 0.229E-02 0.325E-02
DAV: 6 -0.242918387807E+04 0.87310E-05 -0.18096E-04 2085 0.119E-02 0.182E-02
DAV: 7 -0.242918387157E+04 0.65001E-05 -0.20486E-05 1428 0.647E-03
452 F= -.24291839E+04 E0= -.24292676E+04 d E =-.113151E-02
trial-energy change: -0.001132 1 .order -0.001175 -0.002154 -0.000196
step: 0.4995(harm= 0.4916) dis= 0.00306 next Energy= -2429.183883 (dE=-0.114E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918385858E+04 0.19497E-04 -0.86352E-03 1734 0.111E-01 0.272E-02
DAV: 2 -0.242918387035E+04 -0.11770E-04 -0.21529E-04 2058 0.170E-02 0.140E-02
DAV: 3 -0.242918386565E+04 0.46927E-05 -0.21332E-05 1401 0.584E-03
453 F= -.24291839E+04 E0= -.24292674E+04 d E =-.112559E-02
curvature: -2.07 expect dE=-0.850E-02 dE for cont linesearch -0.101E-06
trial: gam= 0.89573 g(F)= 0.410E-02 g(S)= 0.000E+00 ort =-0.451E-04 (trialstep = 0.457E+00)
search vector abs. value= 0.377E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918405510E+04 -0.18475E-03 -0.56484E-01 1704 0.899E-01 0.202E-01
DAV: 2 -0.242918507563E+04 -0.10205E-02 -0.12639E-02 2004 0.124E-01 0.102E-01
DAV: 3 -0.242918497819E+04 0.97445E-04 -0.58920E-04 2112 0.277E-02 0.716E-02
DAV: 4 -0.242918496639E+04 0.11800E-04 -0.78337E-04 2319 0.246E-02 0.693E-02
DAV: 5 -0.242918491530E+04 0.51085E-04 -0.46920E-04 2265 0.203E-02 0.285E-02
DAV: 6 -0.242918490940E+04 0.59050E-05 -0.14116E-04 1887 0.109E-02 0.142E-02
DAV: 7 -0.242918490677E+04 0.26313E-05 -0.18887E-05 1230 0.575E-03
454 F= -.24291849E+04 E0= -.24292690E+04 d E =-.104111E-02
trial-energy change: -0.001041 1 .order -0.001044 -0.001857 -0.000231
step: 0.5223(harm= 0.5223) dis= 0.00315 next Energy= -2429.184926 (dE=-0.106E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918490197E+04 0.74259E-05 -0.11454E-02 1734 0.128E-01 0.305E-02
DAV: 2 -0.242918492302E+04 -0.21045E-04 -0.27445E-04 2040 0.184E-02 0.150E-02
DAV: 3 -0.242918492011E+04 0.29071E-05 -0.19325E-05 1257 0.539E-03
455 F= -.24291849E+04 E0= -.24292691E+04 d E =-.105445E-02
curvature: -2.42 expect dE=-0.108E-01 dE for cont linesearch -0.413E-06
trial: gam= 0.94918 g(F)= 0.444E-02 g(S)= 0.000E+00 ort = 0.802E-04 (trialstep = 0.460E+00)
search vector abs. value= 0.385E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918520958E+04 -0.28656E-03 -0.57418E-01 1704 0.909E-01 0.207E-01
DAV: 2 -0.242918621267E+04 -0.10031E-02 -0.12909E-02 2013 0.127E-01 0.106E-01
DAV: 3 -0.242918610540E+04 0.10727E-03 -0.62804E-04 2103 0.311E-02 0.783E-02
DAV: 4 -0.242918607577E+04 0.29625E-04 -0.76589E-04 2346 0.257E-02 0.725E-02
DAV: 5 -0.242918600973E+04 0.66045E-04 -0.51485E-04 2202 0.227E-02 0.297E-02
DAV: 6 -0.242918600016E+04 0.95650E-05 -0.17619E-04 2049 0.127E-02 0.158E-02
DAV: 7 -0.242918599451E+04 0.56488E-05 -0.22301E-05 1428 0.702E-03
456 F= -.24291860E+04 E0= -.24292710E+04 d E =-.107440E-02
trial-energy change: -0.001074 1 .order -0.001111 -0.002077 -0.000146
step: 0.4946(harm= 0.4946) dis= 0.00306 next Energy= -2429.186037 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918598836E+04 0.11798E-04 -0.33159E-03 1752 0.696E-02 0.180E-02
DAV: 2 -0.242918599240E+04 -0.40407E-05 -0.90538E-05 2058 0.112E-02
457 F= -.24291860E+04 E0= -.24292711E+04 d E =-.107229E-02
curvature: -2.11 expect dE=-0.805E-02 dE for cont linesearch -0.217E-07
trial: gam= 0.83889 g(F)= 0.381E-02 g(S)= 0.000E+00 ort =-0.199E-04 (trialstep = 0.467E+00)
search vector abs. value= 0.309E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918625154E+04 -0.26318E-03 -0.47176E-01 1704 0.825E-01 0.190E-01
DAV: 2 -0.242918710299E+04 -0.85145E-03 -0.10769E-02 1995 0.115E-01 0.968E-02
DAV: 3 -0.242918701097E+04 0.92016E-04 -0.59496E-04 2130 0.278E-02 0.676E-02
DAV: 4 -0.242918698597E+04 0.25007E-04 -0.70363E-04 2292 0.235E-02 0.592E-02
DAV: 5 -0.242918695168E+04 0.34284E-04 -0.44106E-04 2184 0.201E-02 0.320E-02
DAV: 6 -0.242918694087E+04 0.10815E-04 -0.11642E-04 1950 0.110E-02 0.143E-02
DAV: 7 -0.242918693795E+04 0.29183E-05 -0.17831E-05 1266 0.603E-03
458 F= -.24291869E+04 E0= -.24292714E+04 d E =-.945547E-03
trial-energy change: -0.000946 1 .order -0.000941 -0.001772 -0.000110
step: 0.4977(harm= 0.4977) dis= 0.00273 next Energy= -2429.186937 (dE=-0.945E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918693457E+04 0.62995E-05 -0.20949E-03 1752 0.553E-02 0.146E-02
DAV: 2 -0.242918693746E+04 -0.28886E-05 -0.59793E-05 1995 0.917E-03
459 F= -.24291869E+04 E0= -.24292713E+04 d E =-.945054E-03
curvature: -2.03 expect dE=-0.725E-02 dE for cont linesearch -0.163E-07
trial: gam= 0.87614 g(F)= 0.358E-02 g(S)= 0.000E+00 ort =-0.158E-04 (trialstep = 0.473E+00)
search vector abs. value= 0.273E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918722478E+04 -0.29021E-03 -0.43023E-01 1704 0.790E-01 0.189E-01
DAV: 2 -0.242918797297E+04 -0.74819E-03 -0.98223E-03 2013 0.111E-01 0.931E-02
DAV: 3 -0.242918788111E+04 0.91853E-04 -0.61360E-04 2112 0.285E-02 0.662E-02
DAV: 4 -0.242918784592E+04 0.35189E-04 -0.62132E-04 2238 0.225E-02 0.533E-02
DAV: 5 -0.242918781287E+04 0.33057E-04 -0.37813E-04 2130 0.195E-02 0.311E-02
DAV: 6 -0.242918780247E+04 0.10400E-04 -0.12711E-04 1986 0.109E-02 0.151E-02
DAV: 7 -0.242918779848E+04 0.39864E-05 -0.17145E-05 1329 0.591E-03
460 F= -.24291878E+04 E0= -.24292716E+04 d E =-.861023E-03
trial-energy change: -0.000861 1 .order -0.000880 -0.001685 -0.000075
step: 0.4950(harm= 0.4950) dis= 0.00245 next Energy= -2429.187819 (dE=-0.882E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918779429E+04 0.81776E-05 -0.95751E-04 1788 0.378E-02 0.114E-02
DAV: 2 -0.242918779426E+04 0.25859E-07 -0.29705E-05 1680 0.691E-03
461 F= -.24291878E+04 E0= -.24292715E+04 d E =-.856806E-03
curvature: -1.89 expect dE=-0.642E-02 dE for cont linesearch -0.398E-08
trial: gam= 0.90727 g(F)= 0.339E-02 g(S)= 0.000E+00 ort =-0.757E-05 (trialstep = 0.477E+00)
search vector abs. value= 0.258E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918809370E+04 -0.29941E-03 -0.39819E-01 1704 0.760E-01 0.177E-01
DAV: 2 -0.242918881087E+04 -0.71717E-03 -0.90937E-03 2013 0.106E-01 0.888E-02
DAV: 3 -0.242918873375E+04 0.77124E-04 -0.45988E-04 2094 0.260E-02 0.625E-02
DAV: 4 -0.242918871470E+04 0.19045E-04 -0.53289E-04 2238 0.224E-02 0.574E-02
DAV: 5 -0.242918867139E+04 0.43310E-04 -0.33322E-04 2139 0.196E-02 0.269E-02
DAV: 6 -0.242918866490E+04 0.64932E-05 -0.12965E-04 2022 0.107E-02 0.143E-02
DAV: 7 -0.242918866081E+04 0.40851E-05 -0.14647E-05 1257 0.572E-03
462 F= -.24291887E+04 E0= -.24292733E+04 d E =-.866548E-03
trial-energy change: -0.000867 1 .order -0.000863 -0.001614 -0.000112
step: 0.5128(harm= 0.5128) dis= 0.00242 next Energy= -2429.188661 (dE=-0.867E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918865668E+04 0.82193E-05 -0.22325E-03 1752 0.574E-02 0.147E-02
DAV: 2 -0.242918865914E+04 -0.24676E-05 -0.61320E-05 2076 0.959E-03
463 F= -.24291887E+04 E0= -.24292735E+04 d E =-.864881E-03
curvature: -1.96 expect dE=-0.656E-02 dE for cont linesearch -0.225E-07
trial: gam= 0.94337 g(F)= 0.335E-02 g(S)= 0.000E+00 ort =-0.172E-04 (trialstep = 0.476E+00)
search vector abs. value= 0.263E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918892611E+04 -0.26944E-03 -0.40019E-01 1704 0.764E-01 0.183E-01
DAV: 2 -0.242918963930E+04 -0.71319E-03 -0.92558E-03 2013 0.107E-01 0.901E-02
DAV: 3 -0.242918955316E+04 0.86140E-04 -0.50400E-04 2103 0.260E-02 0.603E-02
DAV: 4 -0.242918952810E+04 0.25058E-04 -0.54033E-04 2085 0.209E-02 0.450E-02
DAV: 5 -0.242918949299E+04 0.35107E-04 -0.22162E-04 2058 0.168E-02 0.135E-02
DAV: 6 -0.242918949331E+04 -0.31570E-06 -0.49418E-05 1842 0.855E-03
464 F= -.24291895E+04 E0= -.24292746E+04 d E =-.834165E-03
trial-energy change: -0.000834 1 .order -0.000839 -0.001587 -0.000091
step: 0.5048(harm= 0.5048) dis= 0.00244 next Energy= -2429.189501 (dE=-0.842E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918949002E+04 0.29777E-05 -0.15250E-03 1752 0.473E-02 0.171E-02
DAV: 2 -0.242918949224E+04 -0.22208E-05 -0.52199E-05 1824 0.819E-03
465 F= -.24291895E+04 E0= -.24292747E+04 d E =-.833092E-03
curvature: -1.99 expect dE=-0.625E-02 dE for cont linesearch -0.247E-07
trial: gam= 0.88401 g(F)= 0.314E-02 g(S)= 0.000E+00 ort = 0.181E-04 (trialstep = 0.481E+00)
search vector abs. value= 0.237E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918976505E+04 -0.27504E-03 -0.37680E-01 1704 0.740E-01 0.175E-01
DAV: 2 -0.242919042648E+04 -0.66142E-03 -0.86043E-03 2004 0.104E-01 0.865E-02
DAV: 3 -0.242919034444E+04 0.82032E-04 -0.41568E-04 2085 0.249E-02 0.576E-02
DAV: 4 -0.242919032406E+04 0.20389E-04 -0.47709E-04 2148 0.211E-02 0.483E-02
DAV: 5 -0.242919029011E+04 0.33948E-04 -0.29445E-04 2121 0.177E-02 0.252E-02
DAV: 6 -0.242919028469E+04 0.54217E-05 -0.10587E-04 1869 0.967E-03 0.144E-02
DAV: 7 -0.242919028087E+04 0.38158E-05 -0.13990E-05 1266 0.530E-03
466 F= -.24291903E+04 E0= -.24292746E+04 d E =-.788633E-03
trial-energy change: -0.000789 1 .order -0.000786 -0.001520 -0.000053
step: 0.4988(harm= 0.4988) dis= 0.00230 next Energy= -2429.190280 (dE=-0.787E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919027724E+04 0.74432E-05 -0.50350E-04 1824 0.276E-02 0.915E-03
DAV: 2 -0.242919027631E+04 0.93509E-06 -0.18176E-05 1554 0.591E-03
467 F= -.24291903E+04 E0= -.24292745E+04 d E =-.784070E-03
curvature: -1.87 expect dE=-0.550E-02 dE for cont linesearch -0.119E-07
trial: gam= 0.90965 g(F)= 0.293E-02 g(S)= 0.000E+00 ort =-0.123E-04 (trialstep = 0.485E+00)
search vector abs. value= 0.225E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919050550E+04 -0.22825E-03 -0.36264E-01 1704 0.725E-01 0.174E-01
DAV: 2 -0.242919113004E+04 -0.62455E-03 -0.81246E-03 2013 0.101E-01 0.826E-02
DAV: 3 -0.242919104464E+04 0.85402E-04 -0.25559E-04 2085 0.230E-02 0.523E-02
DAV: 4 -0.242919105257E+04 -0.79316E-05 -0.44260E-04 2247 0.217E-02 0.611E-02
DAV: 5 -0.242919099971E+04 0.52857E-04 -0.30839E-04 2256 0.168E-02 0.169E-02
DAV: 6 -0.242919100094E+04 -0.12277E-05 -0.56253E-05 1653 0.793E-03
468 F= -.24291910E+04 E0= -.24292749E+04 d E =-.724634E-03
trial-energy change: -0.000725 1 .order -0.000732 -0.001418 -0.000046
step: 0.5011(harm= 0.5011) dis= 0.00219 next Energy= -2429.191009 (dE=-0.733E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919099799E+04 0.17267E-05 -0.42431E-04 1788 0.250E-02 0.116E-02
DAV: 2 -0.242919099720E+04 0.78391E-06 -0.15179E-05 1392 0.504E-03
469 F= -.24291910E+04 E0= -.24292749E+04 d E =-.720895E-03
curvature: -1.93 expect dE=-0.582E-02 dE for cont linesearch -0.146E-07
trial: gam= 0.95673 g(F)= 0.301E-02 g(S)= 0.000E+00 ort = 0.130E-04 (trialstep = 0.465E+00)
search vector abs. value= 0.237E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919130316E+04 -0.30517E-03 -0.34028E-01 1704 0.702E-01 0.159E-01
DAV: 2 -0.242919190270E+04 -0.59954E-03 -0.76880E-03 2013 0.985E-02 0.865E-02
DAV: 3 -0.242919185889E+04 0.43806E-04 -0.66753E-04 2175 0.272E-02 0.772E-02
DAV: 4 -0.242919180143E+04 0.57460E-04 -0.60615E-04 2274 0.207E-02 0.507E-02
DAV: 5 -0.242919177122E+04 0.30209E-04 -0.26380E-04 2103 0.184E-02 0.218E-02
DAV: 6 -0.242919176413E+04 0.70922E-05 -0.10447E-04 1950 0.106E-02 0.116E-02
DAV: 7 -0.242919176052E+04 0.36124E-05 -0.14156E-05 1221 0.598E-03
470 F= -.24291918E+04 E0= -.24292765E+04 d E =-.763316E-03
trial-energy change: -0.000763 1 .order -0.000767 -0.001406 -0.000129
step: 0.5120(harm= 0.5120) dis= 0.00228 next Energy= -2429.191771 (dE=-0.774E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919175594E+04 0.81919E-05 -0.35198E-03 1752 0.718E-02 0.175E-02
DAV: 2 -0.242919176035E+04 -0.44090E-05 -0.91431E-05 2076 0.115E-02
471 F= -.24291918E+04 E0= -.24292767E+04 d E =-.763145E-03
curvature: -2.00 expect dE=-0.590E-02 dE for cont linesearch -0.834E-07
trial: gam= 0.95102 g(F)= 0.295E-02 g(S)= 0.000E+00 ort =-0.314E-04 (trialstep = 0.462E+00)
search vector abs. value= 0.243E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919199108E+04 -0.23514E-03 -0.35300E-01 1704 0.716E-01 0.172E-01
DAV: 2 -0.242919260242E+04 -0.61134E-03 -0.78889E-03 2004 0.992E-02 0.822E-02
DAV: 3 -0.242919251809E+04 0.84326E-04 -0.21191E-04 2094 0.211E-02 0.497E-02
DAV: 4 -0.242919251109E+04 0.70047E-05 -0.27531E-04 2103 0.207E-02 0.429E-02
DAV: 5 -0.242919248487E+04 0.26225E-04 -0.19532E-04 2112 0.139E-02 0.178E-02
DAV: 6 -0.242919248367E+04 0.11919E-05 -0.41461E-05 1293 0.647E-03
472 F= -.24291925E+04 E0= -.24292775E+04 d E =-.723325E-03
trial-energy change: -0.000723 1 .order -0.000721 -0.001348 -0.000095
step: 0.4971(harm= 0.4971) dis= 0.00226 next Energy= -2429.192485 (dE=-0.725E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919248136E+04 0.35038E-05 -0.20429E-03 1752 0.546E-02 0.177E-02
DAV: 2 -0.242919248484E+04 -0.34790E-05 -0.56694E-05 1959 0.863E-03
473 F= -.24291925E+04 E0= -.24292775E+04 d E =-.724492E-03
curvature: -2.07 expect dE=-0.595E-02 dE for cont linesearch -0.327E-07
trial: gam= 0.90634 g(F)= 0.287E-02 g(S)= 0.000E+00 ort = 0.196E-04 (trialstep = 0.469E+00)
search vector abs. value= 0.229E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919274604E+04 -0.26468E-03 -0.33710E-01 1704 0.699E-01 0.159E-01
DAV: 2 -0.242919332722E+04 -0.58117E-03 -0.74965E-03 2004 0.975E-02 0.846E-02
DAV: 3 -0.242919327732E+04 0.49893E-04 -0.57904E-04 2166 0.262E-02 0.724E-02
DAV: 4 -0.242919323112E+04 0.46199E-04 -0.54916E-04 2274 0.207E-02 0.517E-02
DAV: 5 -0.242919319412E+04 0.37007E-04 -0.24921E-04 2049 0.184E-02 0.168E-02
DAV: 6 -0.242919319144E+04 0.26730E-05 -0.78259E-05 1959 0.993E-03
474 F= -.24291932E+04 E0= -.24292774E+04 d E =-.706604E-03
trial-energy change: -0.000707 1 .order -0.000707 -0.001355 -0.000058
step: 0.4902(harm= 0.4902) dis= 0.00218 next Energy= -2429.193193 (dE=-0.708E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919318731E+04 0.68046E-05 -0.70923E-04 1797 0.325E-02 0.117E-02
DAV: 2 -0.242919318584E+04 0.14693E-05 -0.23260E-05 1527 0.670E-03
475 F= -.24291932E+04 E0= -.24292773E+04 d E =-.701004E-03
curvature: -1.94 expect dE=-0.504E-02 dE for cont linesearch -0.999E-09
trial: gam= 0.87509 g(F)= 0.260E-02 g(S)= 0.000E+00 ort = 0.343E-05 (trialstep = 0.473E+00)
search vector abs. value= 0.201E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919337843E+04 -0.19112E-03 -0.30818E-01 1704 0.669E-01 0.164E-01
DAV: 2 -0.242919392887E+04 -0.55044E-03 -0.70179E-03 2004 0.935E-02 0.786E-02
DAV: 3 -0.242919387365E+04 0.55223E-04 -0.41256E-04 2175 0.235E-02 0.629E-02
DAV: 4 -0.242919385401E+04 0.19645E-04 -0.50670E-04 2310 0.192E-02 0.538E-02
DAV: 5 -0.242919381881E+04 0.35192E-04 -0.23928E-04 2085 0.163E-02 0.129E-02
DAV: 6 -0.242919382055E+04 -0.17369E-05 -0.55694E-05 1590 0.788E-03
476 F= -.24291938E+04 E0= -.24292779E+04 d E =-.634708E-03
trial-energy change: -0.000635 1 .order -0.000637 -0.001232 -0.000042
step: 0.4900(harm= 0.4900) dis= 0.00204 next Energy= -2429.193823 (dE=-0.637E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919381852E+04 0.29232E-06 -0.40167E-04 1770 0.243E-02 0.108E-02
DAV: 2 -0.242919381866E+04 -0.14078E-06 -0.14058E-05 1230 0.469E-03
477 F= -.24291938E+04 E0= -.24292779E+04 d E =-.632819E-03
curvature: -1.89 expect dE=-0.482E-02 dE for cont linesearch -0.209E-07
trial: gam= 0.93064 g(F)= 0.254E-02 g(S)= 0.000E+00 ort = 0.149E-04 (trialstep = 0.477E+00)
search vector abs. value= 0.200E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919404684E+04 -0.22832E-03 -0.30092E-01 1704 0.661E-01 0.150E-01
DAV: 2 -0.242919456471E+04 -0.51787E-03 -0.66674E-03 2004 0.917E-02 0.756E-02
DAV: 3 -0.242919449241E+04 0.72307E-04 -0.20025E-04 2085 0.206E-02 0.461E-02
DAV: 4 -0.242919447130E+04 0.21107E-04 -0.21536E-04 2148 0.208E-02 0.357E-02
DAV: 5 -0.242919445388E+04 0.17424E-04 -0.19218E-04 2112 0.144E-02 0.204E-02
DAV: 6 -0.242919444967E+04 0.42043E-05 -0.50909E-05 1419 0.705E-03
478 F= -.24291944E+04 E0= -.24292793E+04 d E =-.631009E-03
trial-energy change: -0.000631 1 .order -0.000636 -0.001220 -0.000053
step: 0.4983(harm= 0.4983) dis= 0.00208 next Energy= -2429.194456 (dE=-0.637E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919444570E+04 0.81803E-05 -0.63621E-04 1788 0.307E-02 0.118E-02
DAV: 2 -0.242919444405E+04 0.16499E-05 -0.20018E-05 1518 0.628E-03
479 F= -.24291944E+04 E0= -.24292794E+04 d E =-.625383E-03
curvature: -1.95 expect dE=-0.488E-02 dE for cont linesearch -0.105E-07
trial: gam= 0.94281 g(F)= 0.251E-02 g(S)= 0.000E+00 ort =-0.104E-04 (trialstep = 0.475E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919463211E+04 -0.18641E-03 -0.31158E-01 1704 0.674E-01 0.165E-01
DAV: 2 -0.242919518311E+04 -0.55100E-03 -0.70230E-03 2013 0.935E-02 0.770E-02
DAV: 3 -0.242919511170E+04 0.71412E-04 -0.25652E-04 2103 0.211E-02 0.486E-02
DAV: 4 -0.242919510552E+04 0.61786E-05 -0.37111E-04 2103 0.188E-02 0.407E-02
DAV: 5 -0.242919507741E+04 0.28106E-04 -0.19880E-04 2049 0.139E-02 0.106E-02
DAV: 6 -0.242919507788E+04 -0.46584E-06 -0.26112E-05 1410 0.641E-03
480 F= -.24291951E+04 E0= -.24292799E+04 d E =-.633834E-03
trial-energy change: -0.000634 1 .order -0.000627 -0.001186 -0.000068
step: 0.5036(harm= 0.5036) dis= 0.00214 next Energy= -2429.195073 (dE=-0.629E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919507651E+04 0.90123E-06 -0.11783E-03 1752 0.415E-02 0.150E-02
DAV: 2 -0.242919507890E+04 -0.23896E-05 -0.40077E-05 1518 0.703E-03
481 F= -.24291951E+04 E0= -.24292799E+04 d E =-.634856E-03
curvature: -2.04 expect dE=-0.513E-02 dE for cont linesearch -0.284E-08
trial: gam= 0.96018 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.531E-05 (trialstep = 0.459E+00)
search vector abs. value= 0.212E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919533741E+04 -0.26090E-03 -0.29496E-01 1704 0.655E-01 0.151E-01
DAV: 2 -0.242919583141E+04 -0.49400E-03 -0.66044E-03 2004 0.918E-02 0.813E-02
DAV: 3 -0.242919578313E+04 0.48277E-04 -0.66416E-04 2157 0.266E-02 0.667E-02
DAV: 4 -0.242919573954E+04 0.43592E-04 -0.51218E-04 2229 0.197E-02 0.467E-02
DAV: 5 -0.242919572204E+04 0.17495E-04 -0.28146E-04 2049 0.169E-02 0.300E-02
DAV: 6 -0.242919570698E+04 0.15063E-04 -0.11069E-04 1878 0.110E-02 0.111E-02
DAV: 7 -0.242919570462E+04 0.23624E-05 -0.18149E-05 1329 0.578E-03
482 F= -.24291957E+04 E0= -.24292797E+04 d E =-.625714E-03
trial-energy change: -0.000626 1 .order -0.000634 -0.001157 -0.000112
step: 0.5083(harm= 0.5083) dis= 0.00223 next Energy= -2429.195719 (dE=-0.640E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919570057E+04 0.64043E-05 -0.34197E-03 1752 0.709E-02 0.179E-02
DAV: 2 -0.242919570445E+04 -0.38731E-05 -0.86802E-05 2067 0.111E-02
483 F= -.24291957E+04 E0= -.24292796E+04 d E =-.625545E-03
curvature: -2.14 expect dE=-0.538E-02 dE for cont linesearch -0.185E-07
trial: gam= 0.97430 g(F)= 0.251E-02 g(S)= 0.000E+00 ort =-0.136E-04 (trialstep = 0.440E+00)
search vector abs. value= 0.226E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919591898E+04 -0.21840E-03 -0.29062E-01 1704 0.650E-01 0.158E-01
DAV: 2 -0.242919643071E+04 -0.51173E-03 -0.65277E-03 2004 0.902E-02 0.777E-02
DAV: 3 -0.242919637486E+04 0.55848E-04 -0.35458E-04 2112 0.220E-02 0.538E-02
DAV: 4 -0.242919635503E+04 0.19837E-04 -0.31913E-04 2112 0.178E-02 0.421E-02
DAV: 5 -0.242919633862E+04 0.16402E-04 -0.21201E-04 2076 0.157E-02 0.266E-02
DAV: 6 -0.242919633202E+04 0.66005E-05 -0.91639E-05 1554 0.843E-03
484 F= -.24291963E+04 E0= -.24292803E+04 d E =-.627575E-03
trial-energy change: -0.000628 1 .order -0.000621 -0.001099 -0.000142
step: 0.5048(harm= 0.5048) dis= 0.00231 next Energy= -2429.196336 (dE=-0.631E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919633116E+04 0.74624E-05 -0.64537E-03 1716 0.970E-02 0.269E-02
DAV: 2 -0.242919634400E+04 -0.12844E-04 -0.16700E-04 2031 0.145E-02 0.124E-02
DAV: 3 -0.242919634262E+04 0.13857E-05 -0.15063E-05 1122 0.453E-03
485 F= -.24291963E+04 E0= -.24292804E+04 d E =-.638171E-03
curvature: -2.28 expect dE=-0.599E-02 dE for cont linesearch -0.662E-06
trial: gam= 0.96869 g(F)= 0.263E-02 g(S)= 0.000E+00 ort = 0.810E-04 (trialstep = 0.426E+00)
search vector abs. value= 0.240E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919661844E+04 -0.27444E-03 -0.28525E-01 1704 0.644E-01 0.146E-01
DAV: 2 -0.242919710263E+04 -0.48419E-03 -0.62644E-03 2013 0.891E-02 0.752E-02
DAV: 3 -0.242919704038E+04 0.62256E-04 -0.23746E-04 2085 0.204E-02 0.485E-02
DAV: 4 -0.242919703195E+04 0.84287E-05 -0.28482E-04 2121 0.190E-02 0.451E-02
DAV: 5 -0.242919699909E+04 0.32858E-04 -0.21594E-04 2112 0.158E-02 0.215E-02
DAV: 6 -0.242919699542E+04 0.36701E-05 -0.80978E-05 1752 0.817E-03
486 F= -.24291970E+04 E0= -.24292818E+04 d E =-.652801E-03
trial-energy change: -0.000653 1 .order -0.000665 -0.001153 -0.000176
step: 0.5032(harm= 0.5032) dis= 0.00236 next Energy= -2429.197023 (dE=-0.680E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919699285E+04 0.62441E-05 -0.92854E-03 1716 0.116E-01 0.299E-02
DAV: 2 -0.242919700640E+04 -0.13553E-04 -0.22893E-04 2049 0.176E-02 0.148E-02
DAV: 3 -0.242919700173E+04 0.46700E-05 -0.18192E-05 1374 0.593E-03
487 F= -.24291970E+04 E0= -.24292820E+04 d E =-.659110E-03
curvature: -2.23 expect dE=-0.596E-02 dE for cont linesearch -0.261E-06
trial: gam= 0.97610 g(F)= 0.267E-02 g(S)= 0.000E+00 ort = 0.530E-04 (trialstep = 0.414E+00)
search vector abs. value= 0.256E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919722830E+04 -0.22190E-03 -0.29587E-01 1704 0.657E-01 0.157E-01
DAV: 2 -0.242919775433E+04 -0.52603E-03 -0.66470E-03 1986 0.910E-02 0.775E-02
DAV: 3 -0.242919770383E+04 0.50499E-04 -0.40673E-04 2184 0.216E-02 0.605E-02
DAV: 4 -0.242919768939E+04 0.14437E-04 -0.52085E-04 2301 0.181E-02 0.538E-02
DAV: 5 -0.242919765967E+04 0.29720E-04 -0.24412E-04 2058 0.160E-02 0.169E-02
DAV: 6 -0.242919765897E+04 0.70062E-06 -0.66368E-05 1626 0.788E-03
488 F= -.24291977E+04 E0= -.24292825E+04 d E =-.657245E-03
trial-energy change: -0.000657 1 .order -0.000661 -0.001126 -0.000195
step: 0.5003(harm= 0.5003) dis= 0.00240 next Energy= -2429.197683 (dE=-0.681E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919765698E+04 0.26984E-05 -0.13103E-02 1716 0.138E-01 0.361E-02
DAV: 2 -0.242919768279E+04 -0.25811E-04 -0.32676E-04 1995 0.203E-02 0.175E-02
DAV: 3 -0.242919768146E+04 0.13283E-05 -0.39722E-05 1329 0.601E-03
489 F= -.24291977E+04 E0= -.24292824E+04 d E =-.679730E-03
curvature: -2.36 expect dE=-0.659E-02 dE for cont linesearch -0.125E-05
trial: gam= 0.95738 g(F)= 0.280E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.417E+00)
search vector abs. value= 0.265E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919794763E+04 -0.26484E-03 -0.30577E-01 1704 0.667E-01 0.153E-01
DAV: 2 -0.242919847446E+04 -0.52683E-03 -0.68829E-03 2004 0.933E-02 0.891E-02
DAV: 3 -0.242919845296E+04 0.21500E-04 -0.10744E-03 2292 0.286E-02 0.887E-02
DAV: 4 -0.242919836315E+04 0.89808E-04 -0.61912E-04 2301 0.204E-02 0.428E-02
DAV: 5 -0.242919834426E+04 0.18885E-04 -0.18008E-04 2022 0.177E-02 0.178E-02
DAV: 6 -0.242919834032E+04 0.39460E-05 -0.84032E-05 1905 0.945E-03
490 F= -.24291983E+04 E0= -.24292823E+04 d E =-.658858E-03
trial-energy change: -0.000659 1 .order -0.000678 -0.001211 -0.000144
step: 0.4730(harm= 0.4730) dis= 0.00226 next Energy= -2429.198369 (dE=-0.688E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919833785E+04 0.64131E-05 -0.56646E-03 1716 0.910E-02 0.242E-02
DAV: 2 -0.242919834603E+04 -0.81807E-05 -0.14875E-04 2067 0.144E-02 0.143E-02
DAV: 3 -0.242919834411E+04 0.19189E-05 -0.31293E-05 1302 0.570E-03
491 F= -.24291983E+04 E0= -.24292821E+04 d E =-.662653E-03
curvature: -2.16 expect dE=-0.550E-02 dE for cont linesearch -0.712E-06
trial: gam= 0.84716 g(F)= 0.255E-02 g(S)= 0.000E+00 ort = 0.936E-04 (trialstep = 0.428E+00)
search vector abs. value= 0.217E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919853665E+04 -0.19062E-03 -0.27566E-01 1704 0.635E-01 0.155E-01
DAV: 2 -0.242919903338E+04 -0.49674E-03 -0.63294E-03 1995 0.891E-02 0.760E-02
DAV: 3 -0.242919898861E+04 0.44776E-04 -0.42511E-04 2211 0.233E-02 0.640E-02
DAV: 4 -0.242919896082E+04 0.27790E-04 -0.46253E-04 2310 0.184E-02 0.482E-02
DAV: 5 -0.242919893548E+04 0.25341E-04 -0.21219E-04 2076 0.158E-02 0.148E-02
DAV: 6 -0.242919893531E+04 0.16071E-06 -0.57796E-05 1590 0.780E-03
492 F= -.24291989E+04 E0= -.24292829E+04 d E =-.591203E-03
trial-energy change: -0.000591 1 .order -0.000598 -0.001125 -0.000070
step: 0.4563(harm= 0.4563) dis= 0.00191 next Energy= -2429.198944 (dE=-0.600E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919893356E+04 0.19118E-05 -0.12479E-03 1752 0.429E-02 0.143E-02
DAV: 2 -0.242919893577E+04 -0.22048E-05 -0.36647E-05 1590 0.711E-03
493 F= -.24291989E+04 E0= -.24292830E+04 d E =-.591657E-03
curvature: -1.89 expect dE=-0.423E-02 dE for cont linesearch -0.607E-07
trial: gam= 0.82668 g(F)= 0.224E-02 g(S)= 0.000E+00 ort = 0.264E-04 (trialstep = 0.434E+00)
search vector abs. value= 0.171E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919915425E+04 -0.22069E-03 -0.22282E-01 1704 0.572E-01 0.135E-01
DAV: 2 -0.242919953562E+04 -0.38137E-03 -0.50316E-03 2031 0.802E-02 0.665E-02
DAV: 3 -0.242919948196E+04 0.53662E-04 -0.22132E-04 2103 0.192E-02 0.459E-02
DAV: 4 -0.242919948204E+04 -0.75568E-07 -0.39601E-04 2283 0.176E-02 0.535E-02
DAV: 5 -0.242919943912E+04 0.42918E-04 -0.19531E-04 2004 0.147E-02 0.113E-02
DAV: 6 -0.242919943980E+04 -0.68419E-06 -0.42513E-05 1752 0.790E-03
494 F= -.24291994E+04 E0= -.24292842E+04 d E =-.504034E-03
trial-energy change: -0.000504 1 .order -0.000515 -0.000982 -0.000048
step: 0.4558(harm= 0.4558) dis= 0.00165 next Energy= -2429.199452 (dE=-0.516E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919943660E+04 0.25180E-05 -0.60088E-04 1779 0.299E-02 0.114E-02
DAV: 2 -0.242919943532E+04 0.12786E-05 -0.17687E-05 1473 0.585E-03
495 F= -.24291994E+04 E0= -.24292842E+04 d E =-.499554E-03
curvature: -1.73 expect dE=-0.352E-02 dE for cont linesearch -0.891E-08
trial: gam= 0.86348 g(F)= 0.204E-02 g(S)= 0.000E+00 ort =-0.941E-05 (trialstep = 0.438E+00)
search vector abs. value= 0.148E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919962952E+04 -0.19292E-03 -0.20251E-01 1704 0.545E-01 0.134E-01
DAV: 2 -0.242920000188E+04 -0.37236E-03 -0.47330E-03 1986 0.769E-02 0.638E-02
DAV: 3 -0.242919996100E+04 0.40881E-04 -0.24755E-04 2166 0.189E-02 0.483E-02
DAV: 4 -0.242919995403E+04 0.69755E-05 -0.35071E-04 2256 0.157E-02 0.456E-02
DAV: 5 -0.242919992815E+04 0.25873E-04 -0.15924E-04 2022 0.137E-02 0.122E-02
DAV: 6 -0.242919992866E+04 -0.50959E-06 -0.40792E-05 1500 0.691E-03
496 F= -.24291999E+04 E0= -.24292846E+04 d E =-.493341E-03
trial-energy change: -0.000493 1 .order -0.000491 -0.000890 -0.000092
step: 0.4884(harm= 0.4884) dis= 0.00160 next Energy= -2429.199931 (dE=-0.496E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919992785E+04 0.30268E-06 -0.27108E-03 1734 0.632E-02 0.188E-02
DAV: 2 -0.242919993303E+04 -0.51807E-05 -0.73999E-05 2004 0.979E-03
497 F= -.24291999E+04 E0= -.24292845E+04 d E =-.497710E-03
curvature: -1.78 expect dE=-0.368E-02 dE for cont linesearch -0.138E-07
trial: gam= 0.94324 g(F)= 0.207E-02 g(S)= 0.000E+00 ort = 0.107E-04 (trialstep = 0.435E+00)
search vector abs. value= 0.153E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920017437E+04 -0.24651E-03 -0.20196E-01 1704 0.543E-01 0.129E-01
DAV: 2 -0.242920051637E+04 -0.34200E-03 -0.45691E-03 2022 0.766E-02 0.658E-02
DAV: 3 -0.242920047829E+04 0.38073E-04 -0.35654E-04 2166 0.210E-02 0.541E-02
DAV: 4 -0.242920045551E+04 0.22788E-04 -0.36684E-04 2238 0.165E-02 0.424E-02
DAV: 5 -0.242920043013E+04 0.25371E-04 -0.16145E-04 2013 0.148E-02 0.152E-02
DAV: 6 -0.242920042707E+04 0.30672E-05 -0.54239E-05 1770 0.845E-03
498 F= -.24292004E+04 E0= -.24292844E+04 d E =-.494035E-03
trial-energy change: -0.000494 1 .order -0.000498 -0.000903 -0.000093
step: 0.4849(harm= 0.4849) dis= 0.00156 next Energy= -2429.200437 (dE=-0.504E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920042536E+04 0.47703E-05 -0.27225E-03 1752 0.633E-02 0.180E-02
DAV: 2 -0.242920042799E+04 -0.26267E-05 -0.73864E-05 2058 0.104E-02
499 F= -.24292004E+04 E0= -.24292843E+04 d E =-.494959E-03
curvature: -1.78 expect dE=-0.366E-02 dE for cont linesearch -0.111E-07
trial: gam= 0.94051 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.976E-05 (trialstep = 0.436E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920062235E+04 -0.19699E-03 -0.21184E-01 1704 0.557E-01 0.138E-01
DAV: 2 -0.242920100857E+04 -0.38622E-03 -0.49212E-03 1995 0.784E-02 0.672E-02
DAV: 3 -0.242920097478E+04 0.33791E-04 -0.41912E-04 2256 0.207E-02 0.583E-02
DAV: 4 -0.242920095074E+04 0.24039E-04 -0.41710E-04 2211 0.159E-02 0.420E-02
DAV: 5 -0.242920093157E+04 0.19167E-04 -0.13342E-04 1977 0.138E-02 0.116E-02
DAV: 6 -0.242920093212E+04 -0.55277E-06 -0.39635E-05 1536 0.695E-03
500 F= -.24292009E+04 E0= -.24292850E+04 d E =-.504133E-03
trial-energy change: -0.000504 1 .order -0.000499 -0.000899 -0.000100
step: 0.4905(harm= 0.4905) dis= 0.00153 next Energy= -2429.200934 (dE=-0.506E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920093097E+04 0.60497E-06 -0.33532E-03 1734 0.703E-02 0.202E-02
DAV: 2 -0.242920093757E+04 -0.66075E-05 -0.89468E-05 2013 0.107E-02
501 F= -.24292009E+04 E0= -.24292851E+04 d E =-.509583E-03
curvature: -1.85 expect dE=-0.394E-02 dE for cont linesearch -0.442E-07
trial: gam= 0.96043 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.193E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.165E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920117937E+04 -0.24841E-03 -0.20072E-01 1704 0.542E-01 0.127E-01
DAV: 2 -0.242920152411E+04 -0.34473E-03 -0.45467E-03 2022 0.759E-02 0.644E-02
DAV: 3 -0.242920147921E+04 0.44896E-04 -0.29004E-04 2139 0.194E-02 0.482E-02
DAV: 4 -0.242920146919E+04 0.10028E-04 -0.38357E-04 2265 0.157E-02 0.450E-02
DAV: 5 -0.242920144141E+04 0.27778E-04 -0.17797E-04 2013 0.148E-02 0.173E-02
DAV: 6 -0.242920143848E+04 0.29320E-05 -0.52222E-05 1725 0.757E-03
502 F= -.24292014E+04 E0= -.24292862E+04 d E =-.500902E-03
trial-energy change: -0.000501 1 .order -0.000510 -0.000903 -0.000118
step: 0.4844(harm= 0.4844) dis= 0.00151 next Energy= -2429.201457 (dE=-0.519E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920143622E+04 0.51854E-05 -0.45819E-03 1716 0.821E-02 0.218E-02
DAV: 2 -0.242920144248E+04 -0.62560E-05 -0.11813E-04 2049 0.129E-02 0.106E-02
DAV: 3 -0.242920143935E+04 0.31317E-05 -0.69422E-06 1293 0.443E-03
503 F= -.24292014E+04 E0= -.24292864E+04 d E =-.501773E-03
curvature: -1.87 expect dE=-0.407E-02 dE for cont linesearch -0.594E-07
trial: gam= 0.97467 g(F)= 0.218E-02 g(S)= 0.000E+00 ort = 0.229E-04 (trialstep = 0.400E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920166316E+04 -0.22068E-03 -0.20386E-01 1704 0.547E-01 0.132E-01
DAV: 2 -0.242920204060E+04 -0.37743E-03 -0.47619E-03 1986 0.772E-02 0.688E-02
DAV: 3 -0.242920202278E+04 0.17819E-04 -0.62618E-04 2283 0.226E-02 0.683E-02
DAV: 4 -0.242920197356E+04 0.49215E-04 -0.41575E-04 2247 0.163E-02 0.354E-02
DAV: 5 -0.242920196360E+04 0.99619E-05 -0.12196E-04 1968 0.137E-02 0.144E-02
DAV: 6 -0.242920196165E+04 0.19475E-05 -0.46734E-05 1464 0.729E-03
504 F= -.24292020E+04 E0= -.24292866E+04 d E =-.522306E-03
trial-energy change: -0.000522 1 .order -0.000522 -0.000881 -0.000162
step: 0.4902(harm= 0.4902) dis= 0.00156 next Energy= -2429.201979 (dE=-0.540E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920196310E+04 0.49938E-06 -0.10478E-02 1716 0.124E-01 0.324E-02
DAV: 2 -0.242920198346E+04 -0.20361E-04 -0.26412E-04 2040 0.184E-02 0.159E-02
DAV: 3 -0.242920198203E+04 0.14350E-05 -0.33666E-05 1257 0.604E-03
505 F= -.24292020E+04 E0= -.24292865E+04 d E =-.542679E-03
curvature: -1.99 expect dE=-0.455E-02 dE for cont linesearch -0.132E-05
trial: gam= 0.94509 g(F)= 0.228E-02 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.405E+00)
search vector abs. value= 0.185E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920223397E+04 -0.25051E-03 -0.21920E-01 1704 0.567E-01 0.135E-01
DAV: 2 -0.242920262057E+04 -0.38660E-03 -0.51534E-03 2013 0.808E-02 0.795E-02
DAV: 3 -0.242920260319E+04 0.17381E-04 -0.10434E-03 2283 0.270E-02 0.798E-02
DAV: 4 -0.242920252563E+04 0.77559E-04 -0.50320E-04 2283 0.183E-02 0.356E-02
DAV: 5 -0.242920251293E+04 0.12703E-04 -0.13553E-04 1995 0.158E-02 0.200E-02
DAV: 6 -0.242920250533E+04 0.75978E-05 -0.71808E-05 1833 0.947E-03
506 F= -.24292025E+04 E0= -.24292864E+04 d E =-.523306E-03
trial-energy change: -0.000523 1 .order -0.000545 -0.000966 -0.000123
step: 0.4642(harm= 0.4642) dis= 0.00146 next Energy= -2429.202536 (dE=-0.554E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920250521E+04 0.77173E-05 -0.47501E-03 1734 0.836E-02 0.230E-02
DAV: 2 -0.242920251149E+04 -0.62805E-05 -0.12919E-04 2076 0.136E-02 0.135E-02
DAV: 3 -0.242920250951E+04 0.19876E-05 -0.32457E-05 1302 0.571E-03
507 F= -.24292025E+04 E0= -.24292862E+04 d E =-.527479E-03
curvature: -1.80 expect dE=-0.378E-02 dE for cont linesearch -0.786E-06
trial: gam= 0.86057 g(F)= 0.210E-02 g(S)= 0.000E+00 ort = 0.899E-04 (trialstep = 0.417E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920270852E+04 -0.19703E-03 -0.20366E-01 1704 0.547E-01 0.136E-01
DAV: 2 -0.242920307957E+04 -0.37104E-03 -0.47444E-03 1995 0.772E-02 0.649E-02
DAV: 3 -0.242920304212E+04 0.37444E-04 -0.32672E-04 2202 0.200E-02 0.530E-02
DAV: 4 -0.242920302728E+04 0.14845E-04 -0.38593E-04 2166 0.157E-02 0.436E-02
DAV: 5 -0.242920300398E+04 0.23303E-04 -0.14085E-04 2013 0.137E-02 0.984E-03
DAV: 6 -0.242920300544E+04 -0.14623E-05 -0.33855E-05 1527 0.685E-03
508 F= -.24292030E+04 E0= -.24292870E+04 d E =-.495933E-03
trial-energy change: -0.000496 1 .order -0.000501 -0.000909 -0.000093
step: 0.4644(harm= 0.4644) dis= 0.00132 next Energy= -2429.203016 (dE=-0.506E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920300509E+04 -0.11125E-05 -0.26948E-03 1734 0.631E-02 0.188E-02
DAV: 2 -0.242920301013E+04 -0.50399E-05 -0.73243E-05 2013 0.978E-03
509 F= -.24292030E+04 E0= -.24292871E+04 d E =-.500623E-03
curvature: -1.70 expect dE=-0.339E-02 dE for cont linesearch -0.531E-07
trial: gam= 0.88836 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.223E-04 (trialstep = 0.426E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920322420E+04 -0.21911E-03 -0.18809E-01 1704 0.525E-01 0.125E-01
DAV: 2 -0.242920354455E+04 -0.32035E-03 -0.42791E-03 2031 0.742E-02 0.617E-02
DAV: 3 -0.242920349872E+04 0.45833E-04 -0.19923E-04 2103 0.183E-02 0.426E-02
DAV: 4 -0.242920349593E+04 0.27848E-05 -0.33366E-04 2247 0.167E-02 0.480E-02
DAV: 5 -0.242920346014E+04 0.35792E-04 -0.17514E-04 1977 0.142E-02 0.120E-02
DAV: 6 -0.242920345991E+04 0.22531E-06 -0.44924E-05 1725 0.767E-03
510 F= -.24292035E+04 E0= -.24292882E+04 d E =-.449786E-03
trial-energy change: -0.000450 1 .order -0.000461 -0.000860 -0.000063
step: 0.4600(harm= 0.4600) dis= 0.00123 next Energy= -2429.203474 (dE=-0.464E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920345707E+04 0.30657E-05 -0.11959E-03 1770 0.421E-02 0.138E-02
DAV: 2 -0.242920345691E+04 0.16741E-06 -0.33641E-05 1662 0.753E-03
511 F= -.24292035E+04 E0= -.24292883E+04 d E =-.446779E-03
curvature: -1.67 expect dE=-0.322E-02 dE for cont linesearch -0.745E-08
trial: gam= 0.90400 g(F)= 0.193E-02 g(S)= 0.000E+00 ort = 0.808E-05 (trialstep = 0.433E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920362734E+04 -0.17027E-03 -0.19354E-01 1704 0.534E-01 0.133E-01
DAV: 2 -0.242920398445E+04 -0.35711E-03 -0.45632E-03 1995 0.756E-02 0.621E-02
DAV: 3 -0.242920394336E+04 0.41092E-04 -0.24591E-04 2166 0.183E-02 0.458E-02
DAV: 4 -0.242920393919E+04 0.41669E-05 -0.37225E-04 2238 0.156E-02 0.458E-02
DAV: 5 -0.242920391265E+04 0.26539E-04 -0.15306E-04 2004 0.137E-02 0.119E-02
DAV: 6 -0.242920391357E+04 -0.91197E-06 -0.38595E-05 1500 0.661E-03
512 F= -.24292039E+04 E0= -.24292885E+04 d E =-.456660E-03
trial-energy change: -0.000457 1 .order -0.000452 -0.000840 -0.000065
step: 0.4695(harm= 0.4695) dis= 0.00121 next Energy= -2429.203912 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920391219E+04 0.46594E-06 -0.13951E-03 1752 0.455E-02 0.147E-02
DAV: 2 -0.242920391446E+04 -0.22724E-05 -0.39524E-05 1671 0.743E-03
513 F= -.24292039E+04 E0= -.24292884E+04 d E =-.457554E-03
curvature: -1.68 expect dE=-0.323E-02 dE for cont linesearch -0.172E-07
trial: gam= 0.91517 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.119E-04 (trialstep = 0.440E+00)
search vector abs. value= 0.136E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920412198E+04 -0.20979E-03 -0.19079E-01 1704 0.529E-01 0.128E-01
DAV: 2 -0.242920445619E+04 -0.33422E-03 -0.44408E-03 2031 0.755E-02 0.686E-02
DAV: 3 -0.242920443891E+04 0.17284E-04 -0.67734E-04 2265 0.241E-02 0.698E-02
DAV: 4 -0.242920438012E+04 0.58791E-04 -0.40999E-04 2274 0.168E-02 0.339E-02
DAV: 5 -0.242920436229E+04 0.17830E-04 -0.11047E-04 1986 0.149E-02 0.132E-02
DAV: 6 -0.242920435940E+04 0.28919E-05 -0.50188E-05 1788 0.834E-03
514 F= -.24292044E+04 E0= -.24292882E+04 d E =-.444937E-03
trial-energy change: -0.000445 1 .order -0.000451 -0.000850 -0.000052
step: 0.4688(harm= 0.4688) dis= 0.00117 next Energy= -2429.204367 (dE=-0.453E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920435720E+04 0.50904E-05 -0.82929E-04 1788 0.351E-02 0.119E-02
DAV: 2 -0.242920435648E+04 0.71865E-06 -0.24649E-05 1563 0.665E-03
515 F= -.24292044E+04 E0= -.24292882E+04 d E =-.442020E-03
curvature: -1.65 expect dE=-0.301E-02 dE for cont linesearch -0.455E-07
trial: gam= 0.89566 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.194E-04 (trialstep = 0.446E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920452202E+04 -0.16482E-03 -0.18572E-01 1704 0.522E-01 0.131E-01
DAV: 2 -0.242920486843E+04 -0.34641E-03 -0.44482E-03 2013 0.745E-02 0.659E-02
DAV: 3 -0.242920485074E+04 0.17690E-04 -0.63007E-04 2310 0.228E-02 0.666E-02
DAV: 4 -0.242920480271E+04 0.48032E-04 -0.40986E-04 2292 0.160E-02 0.337E-02
DAV: 5 -0.242920479109E+04 0.11621E-04 -0.98494E-05 1977 0.136E-02 0.117E-02
DAV: 6 -0.242920479052E+04 0.56175E-06 -0.41560E-05 1482 0.699E-03
516 F= -.24292048E+04 E0= -.24292889E+04 d E =-.434043E-03
trial-energy change: -0.000434 1 .order -0.000431 -0.000820 -0.000042
step: 0.4699(harm= 0.4699) dis= 0.00112 next Energy= -2429.204789 (dE=-0.432E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920478943E+04 0.16582E-05 -0.55403E-04 1779 0.287E-02 0.105E-02
DAV: 2 -0.242920478999E+04 -0.56638E-06 -0.17526E-05 1275 0.521E-03
517 F= -.24292048E+04 E0= -.24292889E+04 d E =-.433513E-03
curvature: -1.63 expect dE=-0.290E-02 dE for cont linesearch -0.500E-07
trial: gam= 0.91827 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.198E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.126E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920497458E+04 -0.18515E-03 -0.18188E-01 1704 0.517E-01 0.123E-01
DAV: 2 -0.242920529025E+04 -0.31567E-03 -0.41713E-03 2031 0.729E-02 0.592E-02
DAV: 3 -0.242920524351E+04 0.46733E-04 -0.19068E-04 2076 0.177E-02 0.403E-02
DAV: 4 -0.242920524087E+04 0.26422E-05 -0.32821E-04 2265 0.153E-02 0.457E-02
DAV: 5 -0.242920521096E+04 0.29908E-04 -0.18376E-04 1761 0.134E-02 0.140E-02
DAV: 6 -0.242920521004E+04 0.92568E-06 -0.36052E-05 1572 0.679E-03
518 F= -.24292052E+04 E0= -.24292900E+04 d E =-.420045E-03
trial-energy change: -0.000420 1 .order -0.000430 -0.000810 -0.000050
step: 0.4802(harm= 0.4802) dis= 0.00112 next Energy= -2429.205222 (dE=-0.432E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920520656E+04 0.44033E-05 -0.78306E-04 1788 0.342E-02 0.118E-02
DAV: 2 -0.242920520601E+04 0.55478E-06 -0.23400E-05 1527 0.645E-03
519 F= -.24292052E+04 E0= -.24292901E+04 d E =-.416013E-03
curvature: -1.68 expect dE=-0.300E-02 dE for cont linesearch -0.174E-07
trial: gam= 0.96150 g(F)= 0.179E-02 g(S)= 0.000E+00 ort =-0.114E-04 (trialstep = 0.429E+00)
search vector abs. value= 0.134E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920537831E+04 -0.17175E-03 -0.17821E-01 1704 0.512E-01 0.124E-01
DAV: 2 -0.242920570795E+04 -0.32964E-03 -0.41603E-03 2013 0.722E-02 0.597E-02
DAV: 3 -0.242920567415E+04 0.33806E-04 -0.26815E-04 2166 0.179E-02 0.471E-02
DAV: 4 -0.242920566221E+04 0.11937E-04 -0.31777E-04 2112 0.146E-02 0.404E-02
DAV: 5 -0.242920564401E+04 0.18198E-04 -0.14606E-04 1977 0.131E-02 0.144E-02
DAV: 6 -0.242920564275E+04 0.12650E-05 -0.44362E-05 1464 0.673E-03
520 F= -.24292056E+04 E0= -.24292902E+04 d E =-.436740E-03
trial-energy change: -0.000437 1 .order -0.000429 -0.000761 -0.000096
step: 0.4910(harm= 0.4910) dis= 0.00118 next Energy= -2429.205642 (dE=-0.436E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920564246E+04 0.15485E-05 -0.37741E-03 1716 0.746E-02 0.209E-02
DAV: 2 -0.242920564963E+04 -0.71719E-05 -0.10113E-04 2013 0.116E-02 0.968E-03
DAV: 3 -0.242920564841E+04 0.12199E-05 -0.98769E-06 1086 0.388E-03
521 F= -.24292056E+04 E0= -.24292901E+04 d E =-.442408E-03
curvature: -1.85 expect dE=-0.354E-02 dE for cont linesearch -0.279E-06
trial: gam= 0.98880 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.449E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920588394E+04 -0.23430E-03 -0.16473E-01 1704 0.491E-01 0.117E-01
DAV: 2 -0.242920616892E+04 -0.28498E-03 -0.38004E-03 2022 0.695E-02 0.628E-02
DAV: 3 -0.242920614909E+04 0.19828E-04 -0.54656E-04 2247 0.213E-02 0.604E-02
DAV: 4 -0.242920610822E+04 0.40870E-04 -0.34863E-04 2193 0.151E-02 0.328E-02
DAV: 5 -0.242920609628E+04 0.11938E-04 -0.11506E-04 1941 0.135E-02 0.185E-02
DAV: 6 -0.242920608963E+04 0.66557E-05 -0.57883E-05 1644 0.829E-03
522 F= -.24292061E+04 E0= -.24292900E+04 d E =-.441215E-03
trial-energy change: -0.000441 1 .order -0.000455 -0.000766 -0.000144
step: 0.4826(harm= 0.4826) dis= 0.00122 next Energy= -2429.206120 (dE=-0.472E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920609080E+04 0.54830E-05 -0.89584E-03 1716 0.115E-01 0.296E-02
DAV: 2 -0.242920610491E+04 -0.14105E-04 -0.22728E-04 2058 0.176E-02 0.162E-02
DAV: 3 -0.242920610242E+04 0.24857E-05 -0.43248E-05 1410 0.659E-03
523 F= -.24292061E+04 E0= -.24292898E+04 d E =-.454007E-03
curvature: -1.86 expect dE=-0.362E-02 dE for cont linesearch -0.793E-06
trial: gam= 0.94581 g(F)= 0.194E-02 g(S)= 0.000E+00 ort = 0.802E-04 (trialstep = 0.396E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920629399E+04 -0.18908E-03 -0.17959E-01 1704 0.513E-01 0.128E-01
DAV: 2 -0.242920662777E+04 -0.33378E-03 -0.42748E-03 2004 0.728E-02 0.654E-02
DAV: 3 -0.242920660584E+04 0.21929E-04 -0.56912E-04 2274 0.217E-02 0.618E-02
DAV: 4 -0.242920656778E+04 0.38064E-04 -0.40091E-04 2283 0.153E-02 0.349E-02
DAV: 5 -0.242920656166E+04 0.61230E-05 -0.12961E-04 1968 0.133E-02 0.199E-02
DAV: 6 -0.242920655571E+04 0.59478E-05 -0.59160E-05 1545 0.767E-03
524 F= -.24292066E+04 E0= -.24292905E+04 d E =-.453286E-03
trial-energy change: -0.000453 1 .order -0.000463 -0.000801 -0.000125
step: 0.4696(harm= 0.4696) dis= 0.00118 next Energy= -2429.206577 (dE=-0.474E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920655691E+04 0.47462E-05 -0.61675E-03 1716 0.953E-02 0.261E-02
DAV: 2 -0.242920656935E+04 -0.12445E-04 -0.16474E-04 2040 0.145E-02 0.129E-02
DAV: 3 -0.242920656851E+04 0.84190E-06 -0.28499E-05 1131 0.516E-03
525 F= -.24292066E+04 E0= -.24292906E+04 d E =-.466090E-03
curvature: -1.81 expect dE=-0.351E-02 dE for cont linesearch -0.113E-05
trial: gam= 0.90393 g(F)= 0.194E-02 g(S)= 0.000E+00 ort = 0.987E-04 (trialstep = 0.411E+00)
search vector abs. value= 0.149E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920677755E+04 -0.20820E-03 -0.17905E-01 1704 0.512E-01 0.123E-01
DAV: 2 -0.242920708659E+04 -0.30903E-03 -0.41197E-03 2040 0.725E-02 0.603E-02
DAV: 3 -0.242920704081E+04 0.45776E-04 -0.20134E-04 2085 0.178E-02 0.399E-02
DAV: 4 -0.242920702826E+04 0.12553E-04 -0.22733E-04 2067 0.151E-02 0.320E-02
DAV: 5 -0.242920700487E+04 0.23389E-04 -0.10979E-04 1878 0.130E-02 0.113E-02
DAV: 6 -0.242920700424E+04 0.62925E-06 -0.38459E-05 1590 0.701E-03
526 F= -.24292070E+04 E0= -.24292917E+04 d E =-.435727E-03
trial-energy change: -0.000436 1 .order -0.000455 -0.000834 -0.000077
step: 0.4528(harm= 0.4528) dis= 0.00109 next Energy= -2429.207028 (dE=-0.459E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920700202E+04 0.28525E-05 -0.18677E-03 1752 0.524E-02 0.161E-02
DAV: 2 -0.242920700340E+04 -0.13837E-05 -0.50802E-05 1995 0.870E-03
527 F= -.24292070E+04 E0= -.24292917E+04 d E =-.434887E-03
curvature: -1.66 expect dE=-0.303E-02 dE for cont linesearch -0.157E-07
trial: gam= 0.88321 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.118E-04 (trialstep = 0.419E+00)
search vector abs. value= 0.134E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920716586E+04 -0.16385E-03 -0.17383E-01 1704 0.505E-01 0.126E-01
DAV: 2 -0.242920748805E+04 -0.32219E-03 -0.41114E-03 2013 0.715E-02 0.588E-02
DAV: 3 -0.242920744952E+04 0.38526E-04 -0.20326E-04 2139 0.171E-02 0.412E-02
DAV: 4 -0.242920744798E+04 0.15431E-05 -0.32813E-04 2202 0.151E-02 0.436E-02
DAV: 5 -0.242920742423E+04 0.23750E-04 -0.15355E-04 1959 0.131E-02 0.130E-02
DAV: 6 -0.242920742435E+04 -0.11756E-06 -0.36785E-05 1464 0.634E-03
528 F= -.24292074E+04 E0= -.24292919E+04 d E =-.420949E-03
trial-energy change: -0.000421 1 .order -0.000419 -0.000770 -0.000068
step: 0.4598(harm= 0.4598) dis= 0.00106 next Energy= -2429.207425 (dE=-0.422E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920742310E+04 0.11282E-05 -0.16292E-03 1734 0.490E-02 0.155E-02
DAV: 2 -0.242920742592E+04 -0.28202E-05 -0.46306E-05 1770 0.791E-03
529 F= -.24292074E+04 E0= -.24292919E+04 d E =-.422524E-03
curvature: -1.68 expect dE=-0.302E-02 dE for cont linesearch -0.166E-07
trial: gam= 0.89962 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.115E-04 (trialstep = 0.428E+00)
search vector abs. value= 0.127E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920761688E+04 -0.19378E-03 -0.16954E-01 1704 0.498E-01 0.121E-01
DAV: 2 -0.242920790784E+04 -0.29095E-03 -0.39218E-03 2031 0.705E-02 0.577E-02
DAV: 3 -0.242920786491E+04 0.42923E-04 -0.19307E-04 2094 0.172E-02 0.377E-02
DAV: 4 -0.242920785230E+04 0.12617E-04 -0.18959E-04 2058 0.147E-02 0.289E-02
DAV: 5 -0.242920783383E+04 0.18463E-04 -0.10287E-04 1869 0.122E-02 0.125E-02
DAV: 6 -0.242920783237E+04 0.14627E-05 -0.39800E-05 1473 0.665E-03
530 F= -.24292078E+04 E0= -.24292917E+04 d E =-.406448E-03
trial-energy change: -0.000406 1 .order -0.000413 -0.000773 -0.000053
step: 0.4589(harm= 0.4589) dis= 0.00103 next Energy= -2429.207841 (dE=-0.415E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920783020E+04 0.36299E-05 -0.93107E-04 1770 0.371E-02 0.130E-02
DAV: 2 -0.242920782976E+04 0.44746E-06 -0.27070E-05 1581 0.679E-03
531 F= -.24292078E+04 E0= -.24292916E+04 d E =-.403834E-03
curvature: -1.61 expect dE=-0.265E-02 dE for cont linesearch -0.373E-10
trial: gam= 0.86254 g(F)= 0.164E-02 g(S)= 0.000E+00 ort = 0.542E-06 (trialstep = 0.434E+00)
search vector abs. value= 0.111E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920798258E+04 -0.15237E-03 -0.15747E-01 1704 0.481E-01 0.121E-01
DAV: 2 -0.242920827669E+04 -0.29411E-03 -0.37867E-03 2022 0.688E-02 0.586E-02
DAV: 3 -0.242920825527E+04 0.21419E-04 -0.40911E-04 2265 0.200E-02 0.545E-02
DAV: 4 -0.242920822513E+04 0.30146E-04 -0.31307E-04 2085 0.146E-02 0.331E-02
DAV: 5 -0.242920821443E+04 0.10697E-04 -0.11677E-04 1968 0.131E-02 0.153E-02
DAV: 6 -0.242920821188E+04 0.25475E-05 -0.51959E-05 1446 0.681E-03
532 F= -.24292082E+04 E0= -.24292923E+04 d E =-.382127E-03
trial-energy change: -0.000382 1 .order -0.000377 -0.000713 -0.000041
step: 0.4605(harm= 0.4605) dis= 0.00096 next Energy= -2429.208208 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920821122E+04 0.32130E-05 -0.61724E-04 1761 0.303E-02 0.106E-02
DAV: 2 -0.242920821196E+04 -0.74321E-06 -0.19736E-05 1302 0.553E-03
533 F= -.24292082E+04 E0= -.24292923E+04 d E =-.382204E-03
curvature: -1.55 expect dE=-0.244E-02 dE for cont linesearch -0.440E-07
trial: gam= 0.88404 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.177E-04 (trialstep = 0.439E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920838288E+04 -0.17166E-03 -0.14455E-01 1704 0.460E-01 0.112E-01
DAV: 2 -0.242920863884E+04 -0.25596E-03 -0.34176E-03 2040 0.658E-02 0.548E-02
DAV: 3 -0.242920860702E+04 0.31822E-04 -0.28554E-04 2202 0.181E-02 0.454E-02
DAV: 4 -0.242920859166E+04 0.15365E-04 -0.28884E-04 2031 0.134E-02 0.357E-02
DAV: 5 -0.242920857107E+04 0.20583E-04 -0.94100E-05 1878 0.131E-02 0.127E-02
DAV: 6 -0.242920856907E+04 0.19985E-05 -0.38357E-05 1626 0.697E-03
534 F= -.24292086E+04 E0= -.24292933E+04 d E =-.357112E-03
trial-energy change: -0.000357 1 .order -0.000365 -0.000696 -0.000033
step: 0.4613(harm= 0.4613) dis= 0.00095 next Energy= -2429.208577 (dE=-0.365E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920856649E+04 0.45779E-05 -0.38264E-04 1806 0.241E-02 0.913E-03
DAV: 2 -0.242920856557E+04 0.92827E-06 -0.13779E-05 1401 0.519E-03
535 F= -.24292086E+04 E0= -.24292934E+04 d E =-.353605E-03
curvature: -1.49 expect dE=-0.219E-02 dE for cont linesearch -0.877E-09
trial: gam= 0.89387 g(F)= 0.147E-02 g(S)= 0.000E+00 ort =-0.245E-05 (trialstep = 0.444E+00)
search vector abs. value= 0.966E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920870285E+04 -0.13636E-03 -0.14120E-01 1704 0.455E-01 0.114E-01
DAV: 2 -0.242920896996E+04 -0.26711E-03 -0.34055E-03 2013 0.652E-02 0.546E-02
DAV: 3 -0.242920894502E+04 0.24942E-04 -0.30928E-04 2256 0.176E-02 0.470E-02
DAV: 4 -0.242920892610E+04 0.18919E-04 -0.27424E-04 1950 0.134E-02 0.331E-02
DAV: 5 -0.242920891575E+04 0.10348E-04 -0.11223E-04 1932 0.121E-02 0.159E-02
DAV: 6 -0.242920891257E+04 0.31844E-05 -0.42837E-05 1374 0.663E-03
536 F= -.24292089E+04 E0= -.24292934E+04 d E =-.347002E-03
trial-energy change: -0.000347 1 .order -0.000343 -0.000650 -0.000036
step: 0.4694(harm= 0.4694) dis= 0.00093 next Energy= -2429.208909 (dE=-0.344E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920891164E+04 0.41120E-05 -0.49623E-04 1770 0.272E-02 0.974E-03
DAV: 2 -0.242920891218E+04 -0.54268E-06 -0.16507E-05 1275 0.508E-03
537 F= -.24292089E+04 E0= -.24292934E+04 d E =-.346617E-03
curvature: -1.55 expect dE=-0.225E-02 dE for cont linesearch -0.131E-07
trial: gam= 0.91568 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.903E-05 (trialstep = 0.449E+00)
search vector abs. value= 0.957E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920906503E+04 -0.15339E-03 -0.14225E-01 1704 0.457E-01 0.111E-01
DAV: 2 -0.242920931633E+04 -0.25130E-03 -0.33275E-03 2040 0.651E-02 0.535E-02
DAV: 3 -0.242920928581E+04 0.30518E-04 -0.23101E-04 2139 0.174E-02 0.422E-02
DAV: 4 -0.242920927186E+04 0.13957E-04 -0.24268E-04 1914 0.136E-02 0.349E-02
DAV: 5 -0.242920925473E+04 0.17130E-04 -0.12660E-04 1914 0.124E-02 0.156E-02
DAV: 6 -0.242920925102E+04 0.37056E-05 -0.43050E-05 1482 0.731E-03
538 F= -.24292093E+04 E0= -.24292932E+04 d E =-.338838E-03
trial-energy change: -0.000339 1 .order -0.000343 -0.000655 -0.000031
step: 0.4709(harm= 0.4709) dis= 0.00092 next Energy= -2429.209256 (dE=-0.344E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920924937E+04 0.53538E-05 -0.36522E-04 1770 0.234E-02 0.934E-03
DAV: 2 -0.242920924834E+04 0.10335E-05 -0.13615E-05 1383 0.510E-03
539 F= -.24292092E+04 E0= -.24292931E+04 d E =-.336156E-03
curvature: -1.54 expect dE=-0.215E-02 dE for cont linesearch -0.133E-08
trial: gam= 0.92006 g(F)= 0.139E-02 g(S)= 0.000E+00 ort = 0.287E-05 (trialstep = 0.453E+00)
search vector abs. value= 0.950E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920936058E+04 -0.11121E-03 -0.14939E-01 1704 0.468E-01 0.116E-01
DAV: 2 -0.242920963916E+04 -0.27858E-03 -0.35030E-03 2004 0.662E-02 0.520E-02
DAV: 3 -0.242920960197E+04 0.37195E-04 -0.10066E-04 2085 0.146E-02 0.321E-02
DAV: 4 -0.242920959928E+04 0.26895E-05 -0.18363E-04 2139 0.140E-02 0.322E-02
DAV: 5 -0.242920958479E+04 0.14483E-04 -0.13036E-04 1626 0.104E-02 0.116E-02
DAV: 6 -0.242920958494E+04 -0.14831E-06 -0.21230E-05 1158 0.476E-03
540 F= -.24292096E+04 E0= -.24292937E+04 d E =-.336603E-03
trial-energy change: -0.000337 1 .order -0.000338 -0.000632 -0.000044
step: 0.4874(harm= 0.4874) dis= 0.00098 next Energy= -2429.209588 (dE=-0.340E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920958315E+04 0.16479E-05 -0.85913E-04 1752 0.357E-02 0.122E-02
DAV: 2 -0.242920958430E+04 -0.11510E-05 -0.23535E-05 1410 0.588E-03
541 F= -.24292096E+04 E0= -.24292938E+04 d E =-.335958E-03
curvature: -1.66 expect dE=-0.238E-02 dE for cont linesearch -0.776E-08
trial: gam= 0.98208 g(F)= 0.143E-02 g(S)= 0.000E+00 ort =-0.666E-05 (trialstep = 0.413E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920974444E+04 -0.16129E-03 -0.13072E-01 1704 0.437E-01 0.103E-01
DAV: 2 -0.242920997523E+04 -0.23080E-03 -0.30113E-03 2031 0.616E-02 0.507E-02
DAV: 3 -0.242920994602E+04 0.29217E-04 -0.19499E-04 2121 0.156E-02 0.376E-02
DAV: 4 -0.242920993540E+04 0.10619E-04 -0.21858E-04 1860 0.123E-02 0.318E-02
DAV: 5 -0.242920992151E+04 0.13889E-04 -0.11245E-04 1860 0.120E-02 0.168E-02
DAV: 6 -0.242920991788E+04 0.36293E-05 -0.40668E-05 1419 0.639E-03
542 F= -.24292099E+04 E0= -.24292946E+04 d E =-.333583E-03
trial-energy change: -0.000334 1 .order -0.000339 -0.000589 -0.000089
step: 0.4866(harm= 0.4866) dis= 0.00107 next Energy= -2429.209931 (dE=-0.347E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920991684E+04 0.46707E-05 -0.41890E-03 1716 0.785E-02 0.206E-02
DAV: 2 -0.242920992351E+04 -0.66687E-05 -0.10809E-04 2058 0.121E-02 0.988E-03
DAV: 3 -0.242920992134E+04 0.21660E-05 -0.85465E-06 1131 0.392E-03
543 F= -.24292099E+04 E0= -.24292948E+04 d E =-.337044E-03
curvature: -1.81 expect dE=-0.272E-02 dE for cont linesearch -0.118E-06
trial: gam= 0.97479 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.263E-04 (trialstep = 0.390E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921008978E+04 -0.16628E-03 -0.12563E-01 1704 0.429E-01 0.105E-01
DAV: 2 -0.242921032201E+04 -0.23222E-03 -0.29669E-03 2013 0.611E-02 0.541E-02
DAV: 3 -0.242921030684E+04 0.15164E-04 -0.35007E-04 2256 0.177E-02 0.506E-02
DAV: 4 -0.242921028032E+04 0.26518E-04 -0.25834E-04 1869 0.129E-02 0.297E-02
DAV: 5 -0.242921027421E+04 0.61195E-05 -0.10091E-04 1914 0.114E-02 0.153E-02
DAV: 6 -0.242921027091E+04 0.32948E-05 -0.41754E-05 1311 0.637E-03
544 F= -.24292103E+04 E0= -.24292949E+04 d E =-.349569E-03
trial-energy change: -0.000350 1 .order -0.000350 -0.000597 -0.000102
step: 0.4705(harm= 0.4705) dis= 0.00109 next Energy= -2429.210282 (dE=-0.360E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921027265E+04 0.15514E-05 -0.54388E-03 1716 0.894E-02 0.241E-02
DAV: 2 -0.242921028313E+04 -0.10478E-04 -0.14178E-04 2049 0.136E-02 0.117E-02
DAV: 3 -0.242921028202E+04 0.11144E-05 -0.16702E-05 1122 0.455E-03
545 F= -.24292103E+04 E0= -.24292948E+04 d E =-.360676E-03
curvature: -1.78 expect dE=-0.260E-02 dE for cont linesearch -0.790E-06
trial: gam= 0.88559 g(F)= 0.146E-02 g(S)= 0.000E+00 ort = 0.717E-04 (trialstep = 0.406E+00)
search vector abs. value= 0.107E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921045933E+04 -0.17619E-03 -0.12404E-01 1704 0.426E-01 0.105E-01
DAV: 2 -0.242921067231E+04 -0.21298E-03 -0.28747E-03 2022 0.609E-02 0.527E-02
DAV: 3 -0.242921064998E+04 0.22332E-04 -0.24865E-04 2157 0.177E-02 0.452E-02
DAV: 4 -0.242921063096E+04 0.19018E-04 -0.22742E-04 1770 0.132E-02 0.325E-02
DAV: 5 -0.242921061621E+04 0.14744E-04 -0.10933E-04 1914 0.119E-02 0.129E-02
DAV: 6 -0.242921061330E+04 0.29123E-05 -0.35055E-05 1437 0.694E-03
546 F= -.24292106E+04 E0= -.24292946E+04 d E =-.331284E-03
trial-energy change: -0.000331 1 .order -0.000343 -0.000617 -0.000069
step: 0.4574(harm= 0.4574) dis= 0.00102 next Energy= -2429.210630 (dE=-0.348E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921061350E+04 0.27135E-05 -0.20313E-03 1734 0.547E-02 0.159E-02
DAV: 2 -0.242921061593E+04 -0.24305E-05 -0.56332E-05 1959 0.907E-03
547 F= -.24292106E+04 E0= -.24292945E+04 d E =-.333913E-03
curvature: -1.61 expect dE=-0.217E-02 dE for cont linesearch -0.679E-07
trial: gam= 0.88868 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.213E-04 (trialstep = 0.416E+00)
search vector abs. value= 0.983E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921075097E+04 -0.13747E-03 -0.12426E-01 1704 0.427E-01 0.109E-01
DAV: 2 -0.242921097791E+04 -0.22694E-03 -0.29241E-03 2004 0.605E-02 0.500E-02
DAV: 3 -0.242921094819E+04 0.29722E-04 -0.14639E-04 2085 0.143E-02 0.327E-02
DAV: 4 -0.242921094183E+04 0.63545E-05 -0.16560E-04 1752 0.124E-02 0.262E-02
DAV: 5 -0.242921093030E+04 0.11535E-04 -0.84618E-05 1761 0.101E-02 0.104E-02
DAV: 6 -0.242921093025E+04 0.44340E-07 -0.24989E-05 1140 0.497E-03
548 F= -.24292109E+04 E0= -.24292951E+04 d E =-.314322E-03
trial-energy change: -0.000314 1 .order -0.000314 -0.000570 -0.000058
step: 0.4631(harm= 0.4631) dis= 0.00103 next Energy= -2429.210933 (dE=-0.317E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921092959E+04 0.70251E-06 -0.15912E-03 1734 0.485E-02 0.151E-02
DAV: 2 -0.242921093249E+04 -0.28967E-05 -0.43491E-05 1689 0.767E-03
549 F= -.24292109E+04 E0= -.24292951E+04 d E =-.316560E-03
curvature: -1.66 expect dE=-0.232E-02 dE for cont linesearch -0.792E-09
trial: gam= 0.95054 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.216E-05 (trialstep = 0.407E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921109309E+04 -0.16350E-03 -0.12055E-01 1704 0.420E-01 0.102E-01
DAV: 2 -0.242921130301E+04 -0.20992E-03 -0.27819E-03 2031 0.595E-02 0.515E-02
DAV: 3 -0.242921128228E+04 0.20736E-04 -0.25853E-04 2184 0.166E-02 0.460E-02
DAV: 4 -0.242921126269E+04 0.19583E-04 -0.24779E-04 1779 0.127E-02 0.318E-02
DAV: 5 -0.242921124761E+04 0.15084E-04 -0.86200E-05 1869 0.118E-02 0.114E-02
DAV: 6 -0.242921124595E+04 0.16617E-05 -0.35987E-05 1464 0.651E-03
550 F= -.24292112E+04 E0= -.24292959E+04 d E =-.313458E-03
trial-energy change: -0.000313 1 .order -0.000317 -0.000570 -0.000063
step: 0.4578(harm= 0.4578) dis= 0.00108 next Energy= -2429.211253 (dE=-0.321E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921124527E+04 0.23422E-05 -0.19235E-03 1734 0.532E-02 0.154E-02
DAV: 2 -0.242921124750E+04 -0.22313E-05 -0.51200E-05 1932 0.865E-03
551 F= -.24292112E+04 E0= -.24292960E+04 d E =-.315009E-03
curvature: -1.68 expect dE=-0.230E-02 dE for cont linesearch -0.617E-07
trial: gam= 0.88561 g(F)= 0.137E-02 g(S)= 0.000E+00 ort = 0.194E-04 (trialstep = 0.417E+00)
search vector abs. value= 0.947E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921139789E+04 -0.15262E-03 -0.11812E-01 1704 0.416E-01 0.107E-01
DAV: 2 -0.242921161238E+04 -0.21449E-03 -0.27740E-03 2013 0.590E-02 0.498E-02
DAV: 3 -0.242921158929E+04 0.23086E-04 -0.18632E-04 2184 0.151E-02 0.406E-02
DAV: 4 -0.242921158005E+04 0.92398E-05 -0.22660E-04 1833 0.122E-02 0.343E-02
DAV: 5 -0.242921156490E+04 0.15149E-04 -0.85315E-05 1878 0.108E-02 0.647E-03
DAV: 6 -0.242921156582E+04 -0.91063E-06 -0.17999E-05 1239 0.525E-03
552 F= -.24292116E+04 E0= -.24292961E+04 d E =-.318317E-03
trial-energy change: -0.000318 1 .order -0.000317 -0.000577 -0.000057
step: 0.4623(harm= 0.4623) dis= 0.00103 next Energy= -2429.211567 (dE=-0.320E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921156601E+04 -0.11046E-05 -0.14136E-03 1734 0.456E-02 0.142E-02
DAV: 2 -0.242921156849E+04 -0.24780E-05 -0.37943E-05 1626 0.713E-03
553 F= -.24292116E+04 E0= -.24292961E+04 d E =-.320989E-03
curvature: -1.58 expect dE=-0.205E-02 dE for cont linesearch -0.233E-08
trial: gam= 0.91129 g(F)= 0.130E-02 g(S)= 0.000E+00 ort = 0.373E-05 (trialstep = 0.426E+00)
search vector abs. value= 0.916E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921172772E+04 -0.16171E-03 -0.11457E-01 1704 0.410E-01 0.102E-01
DAV: 2 -0.242921192949E+04 -0.20176E-03 -0.27365E-03 2031 0.592E-02 0.580E-02
DAV: 3 -0.242921192323E+04 0.62591E-05 -0.58420E-04 2283 0.205E-02 0.608E-02
DAV: 4 -0.242921187627E+04 0.46957E-04 -0.28751E-04 1815 0.140E-02 0.258E-02
DAV: 5 -0.242921186729E+04 0.89843E-05 -0.71583E-05 1950 0.122E-02
554 F= -.24292119E+04 E0= -.24292959E+04 d E =-.298801E-03
trial-energy change: -0.000299 1 .order -0.000300 -0.000554 -0.000047
step: 0.4651(harm= 0.4651) dis= 0.00101 next Energy= -2429.211871 (dE=-0.302E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921186648E+04 0.97898E-05 -0.99545E-04 1788 0.383E-02 0.130E-02
DAV: 2 -0.242921186599E+04 0.49456E-06 -0.30457E-05 1608 0.720E-03
555 F= -.24292119E+04 E0= -.24292958E+04 d E =-.297501E-03
curvature: -1.64 expect dE=-0.210E-02 dE for cont linesearch -0.973E-07
trial: gam= 0.91086 g(F)= 0.128E-02 g(S)= 0.000E+00 ort = 0.233E-04 (trialstep = 0.434E+00)
search vector abs. value= 0.893E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921199947E+04 -0.13298E-03 -0.12061E-01 1704 0.421E-01 0.109E-01
DAV: 2 -0.242921221976E+04 -0.22029E-03 -0.28224E-03 2013 0.594E-02 0.490E-02
DAV: 3 -0.242921218968E+04 0.30076E-04 -0.10283E-04 2085 0.135E-02 0.313E-02
DAV: 4 -0.242921218980E+04 -0.11592E-06 -0.15882E-04 1797 0.128E-02 0.342E-02
DAV: 5 -0.242921217469E+04 0.15109E-04 -0.11211E-04 1608 0.101E-02 0.124E-02
DAV: 6 -0.242921217419E+04 0.49968E-06 -0.29138E-05 1122 0.517E-03
556 F= -.24292122E+04 E0= -.24292964E+04 d E =-.308200E-03
trial-energy change: -0.000308 1 .order -0.000312 -0.000565 -0.000059
step: 0.4841(harm= 0.4841) dis= 0.00104 next Energy= -2429.212181 (dE=-0.315E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921217290E+04 0.17879E-05 -0.16238E-03 1734 0.490E-02 0.152E-02
DAV: 2 -0.242921217580E+04 -0.28988E-05 -0.42794E-05 1698 0.762E-03
557 F= -.24292122E+04 E0= -.24292964E+04 d E =-.309810E-03
curvature: -1.66 expect dE=-0.216E-02 dE for cont linesearch -0.118E-07
trial: gam= 0.99571 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.797E-05 (trialstep = 0.391E+00)
search vector abs. value= 0.101E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921234729E+04 -0.17439E-03 -0.10492E-01 1704 0.391E-01 0.930E-02
DAV: 2 -0.242921252508E+04 -0.17779E-03 -0.23523E-03 2022 0.548E-02 0.469E-02
DAV: 3 -0.242921250346E+04 0.21616E-04 -0.14348E-04 2085 0.143E-02 0.365E-02
DAV: 4 -0.242921249435E+04 0.91176E-05 -0.17239E-04 1608 0.121E-02 0.317E-02
DAV: 5 -0.242921247930E+04 0.15047E-04 -0.92258E-05 1860 0.108E-02 0.107E-02
DAV: 6 -0.242921247828E+04 0.10220E-05 -0.30450E-05 1311 0.580E-03
558 F= -.24292125E+04 E0= -.24292972E+04 d E =-.302479E-03
trial-energy change: -0.000302 1 .order -0.000305 -0.000505 -0.000106
step: 0.4943(harm= 0.4943) dis= 0.00115 next Energy= -2429.212495 (dE=-0.319E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921248015E+04 -0.85382E-06 -0.73743E-03 1716 0.104E-01 0.265E-02
DAV: 2 -0.242921249216E+04 -0.12010E-04 -0.17772E-04 2067 0.154E-02 0.128E-02
DAV: 3 -0.242921248940E+04 0.27641E-05 -0.11465E-05 1230 0.476E-03
559 F= -.24292125E+04 E0= -.24292974E+04 d E =-.313600E-03
curvature: -1.94 expect dE=-0.284E-02 dE for cont linesearch -0.543E-06
trial: gam= 1.01233 g(F)= 0.147E-02 g(S)= 0.000E+00 ort = 0.533E-04 (trialstep = 0.349E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921269052E+04 -0.19835E-03 -0.99522E-02 1704 0.381E-01 0.955E-02
DAV: 2 -0.242921286723E+04 -0.17671E-03 -0.22829E-03 2013 0.534E-02 0.472E-02
DAV: 3 -0.242921285028E+04 0.16946E-04 -0.19751E-04 2193 0.140E-02 0.394E-02
DAV: 4 -0.242921283922E+04 0.11067E-04 -0.20440E-04 1725 0.113E-02 0.299E-02
DAV: 5 -0.242921283126E+04 0.79535E-05 -0.82785E-05 1743 0.988E-03
560 F= -.24292128E+04 E0= -.24292975E+04 d E =-.341863E-03
trial-energy change: -0.000342 1 .order -0.000344 -0.000530 -0.000157
step: 0.4957(harm= 0.4957) dis= 0.00125 next Energy= -2429.212866 (dE=-0.377E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921283525E+04 0.39685E-05 -0.17635E-02 1704 0.161E-01 0.418E-02
DAV: 2 -0.242921286751E+04 -0.32263E-04 -0.41900E-04 2031 0.231E-02 0.192E-02
DAV: 3 -0.242921286403E+04 0.34824E-05 -0.28623E-05 1347 0.632E-03
561 F= -.24292129E+04 E0= -.24292975E+04 d E =-.374629E-03
curvature: -1.95 expect dE=-0.296E-02 dE for cont linesearch -0.534E-06
trial: gam= 0.99358 g(F)= 0.152E-02 g(S)= 0.000E+00 ort = 0.572E-04 (trialstep = 0.337E+00)
search vector abs. value= 0.134E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921307772E+04 -0.21020E-03 -0.10080E-01 1704 0.384E-01 0.926E-02
DAV: 2 -0.242921324382E+04 -0.16610E-03 -0.22551E-03 2004 0.538E-02 0.506E-02
DAV: 3 -0.242921323059E+04 0.13228E-04 -0.30510E-04 2238 0.167E-02 0.464E-02
DAV: 4 -0.242921320808E+04 0.22510E-04 -0.22802E-04 1716 0.123E-02 0.282E-02
DAV: 5 -0.242921320048E+04 0.75992E-05 -0.86364E-05 1824 0.108E-02
562 F= -.24292132E+04 E0= -.24292974E+04 d E =-.336450E-03
trial-energy change: -0.000336 1 .order -0.000345 -0.000530 -0.000159
step: 0.4814(harm= 0.4814) dis= 0.00129 next Energy= -2429.213243 (dE=-0.379E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921320489E+04 0.31894E-05 -0.18644E-02 1716 0.165E-01 0.412E-02
DAV: 2 -0.242921323517E+04 -0.30282E-04 -0.44410E-04 2067 0.241E-02 0.215E-02
DAV: 3 -0.242921323086E+04 0.43123E-05 -0.64189E-05 1455 0.815E-03
563 F= -.24292132E+04 E0= -.24292972E+04 d E =-.366830E-03
curvature: -2.06 expect dE=-0.330E-02 dE for cont linesearch -0.173E-05
trial: gam= 0.92982 g(F)= 0.161E-02 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.366E+00)
search vector abs. value= 0.134E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921341919E+04 -0.18402E-03 -0.12509E-01 1704 0.428E-01 0.110E-01
DAV: 2 -0.242921363911E+04 -0.21991E-03 -0.28699E-03 2004 0.599E-02 0.531E-02
DAV: 3 -0.242921361029E+04 0.28813E-04 -0.18007E-04 2103 0.158E-02 0.366E-02
DAV: 4 -0.242921359916E+04 0.11129E-04 -0.17821E-04 1914 0.125E-02 0.262E-02
DAV: 5 -0.242921358960E+04 0.95648E-05 -0.84803E-05 1860 0.106E-02
564 F= -.24292136E+04 E0= -.24292977E+04 d E =-.358740E-03
trial-energy change: -0.000359 1 .order -0.000374 -0.000623 -0.000125
step: 0.4573(harm= 0.4573) dis= 0.00120 next Energy= -2429.213621 (dE=-0.390E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921359217E+04 0.69971E-05 -0.79077E-03 1734 0.108E-01 0.300E-02
DAV: 2 -0.242921360743E+04 -0.15264E-04 -0.20102E-04 2040 0.160E-02 0.148E-02
DAV: 3 -0.242921360662E+04 0.80472E-06 -0.32212E-05 1293 0.572E-03
565 F= -.24292136E+04 E0= -.24292978E+04 d E =-.375766E-03
curvature: -1.80 expect dE=-0.272E-02 dE for cont linesearch -0.581E-06
trial: gam= 0.87303 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.658E-04 (trialstep = 0.384E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921378782E+04 -0.18039E-03 -0.11853E-01 1704 0.416E-01 0.102E-01
DAV: 2 -0.242921398711E+04 -0.19930E-03 -0.26771E-03 2022 0.586E-02 0.510E-02
DAV: 3 -0.242921395883E+04 0.28287E-04 -0.16257E-04 2085 0.154E-02 0.376E-02
DAV: 4 -0.242921394908E+04 0.97480E-05 -0.19376E-04 1752 0.132E-02 0.338E-02
DAV: 5 -0.242921393193E+04 0.17151E-04 -0.11208E-04 1896 0.119E-02 0.146E-02
DAV: 6 -0.242921392947E+04 0.24590E-05 -0.43349E-05 1401 0.655E-03
566 F= -.24292139E+04 E0= -.24292987E+04 d E =-.322845E-03
trial-energy change: -0.000323 1 .order -0.000335 -0.000603 -0.000067
step: 0.4316(harm= 0.4316) dis= 0.00105 next Energy= -2429.213946 (dE=-0.339E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921392885E+04 0.30809E-05 -0.18704E-03 1734 0.525E-02 0.150E-02
DAV: 2 -0.242921393095E+04 -0.21002E-05 -0.50168E-05 1896 0.862E-03
567 F= -.24292139E+04 E0= -.24292988E+04 d E =-.324324E-03
curvature: -1.63 expect dE=-0.234E-02 dE for cont linesearch -0.458E-07
trial: gam= 0.84905 g(F)= 0.144E-02 g(S)= 0.000E+00 ort = 0.183E-04 (trialstep = 0.393E+00)
search vector abs. value= 0.100E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921409477E+04 -0.16593E-03 -0.10801E-01 1704 0.397E-01 0.104E-01
DAV: 2 -0.242921428859E+04 -0.19382E-03 -0.25567E-03 2022 0.566E-02 0.483E-02
DAV: 3 -0.242921426139E+04 0.27195E-04 -0.14966E-04 2094 0.145E-02 0.327E-02
DAV: 4 -0.242921425219E+04 0.92050E-05 -0.14965E-04 1752 0.117E-02 0.239E-02
DAV: 5 -0.242921424312E+04 0.90730E-05 -0.69654E-05 1734 0.987E-03
568 F= -.24292142E+04 E0= -.24292990E+04 d E =-.312168E-03
trial-energy change: -0.000312 1 .order -0.000314 -0.000571 -0.000056
step: 0.4364(harm= 0.4364) dis= 0.00097 next Energy= -2429.214248 (dE=-0.317E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921424387E+04 0.83189E-05 -0.13041E-03 1752 0.438E-02 0.154E-02
DAV: 2 -0.242921424677E+04 -0.28975E-05 -0.49070E-05 1545 0.794E-03
569 F= -.24292142E+04 E0= -.24292990E+04 d E =-.315820E-03
curvature: -1.51 expect dE=-0.196E-02 dE for cont linesearch -0.115E-07
trial: gam= 0.83622 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.876E-05 (trialstep = 0.402E+00)
search vector abs. value= 0.829E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921442361E+04 -0.17974E-03 -0.94031E-02 1704 0.371E-01 0.948E-02
DAV: 2 -0.242921458840E+04 -0.16479E-03 -0.22551E-03 2040 0.540E-02 0.515E-02
DAV: 3 -0.242921457864E+04 0.97659E-05 -0.39304E-04 2211 0.185E-02 0.514E-02
DAV: 4 -0.242921454353E+04 0.35112E-04 -0.21741E-04 1671 0.130E-02 0.250E-02
DAV: 5 -0.242921453781E+04 0.57192E-05 -0.10103E-04 1914 0.112E-02 0.173E-02
DAV: 6 -0.242921453218E+04 0.56306E-05 -0.48896E-05 1410 0.691E-03
570 F= -.24292145E+04 E0= -.24292987E+04 d E =-.285407E-03
trial-energy change: -0.000285 1 .order -0.000289 -0.000521 -0.000057
step: 0.4510(harm= 0.4510) dis= 0.00092 next Energy= -2429.214539 (dE=-0.292E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921453292E+04 0.48900E-05 -0.14277E-03 1752 0.459E-02 0.138E-02
DAV: 2 -0.242921453411E+04 -0.11976E-05 -0.38941E-05 1689 0.775E-03
571 F= -.24292145E+04 E0= -.24292986E+04 d E =-.287346E-03
curvature: -1.44 expect dE=-0.170E-02 dE for cont linesearch -0.299E-07
trial: gam= 0.83923 g(F)= 0.118E-02 g(S)= 0.000E+00 ort = 0.131E-04 (trialstep = 0.412E+00)
search vector abs. value= 0.704E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921468584E+04 -0.15293E-03 -0.89015E-02 1704 0.361E-01 0.974E-02
DAV: 2 -0.242921485064E+04 -0.16480E-03 -0.21766E-03 2040 0.521E-02 0.473E-02
DAV: 3 -0.242921484058E+04 0.10064E-04 -0.32741E-04 2256 0.167E-02 0.466E-02
DAV: 4 -0.242921481417E+04 0.26406E-04 -0.20814E-04 1743 0.120E-02 0.244E-02
DAV: 5 -0.242921481062E+04 0.35581E-05 -0.81747E-05 1869 0.103E-02
572 F= -.24292148E+04 E0= -.24292990E+04 d E =-.276502E-03
trial-energy change: -0.000277 1 .order -0.000274 -0.000489 -0.000058
step: 0.4676(harm= 0.4676) dis= 0.00097 next Energy= -2429.214812 (dE=-0.278E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921480825E+04 0.59220E-05 -0.16433E-03 1761 0.490E-02 0.154E-02
DAV: 2 -0.242921481076E+04 -0.25077E-05 -0.43106E-05 1698 0.783E-03
573 F= -.24292148E+04 E0= -.24292990E+04 d E =-.276646E-03
curvature: -1.39 expect dE=-0.155E-02 dE for cont linesearch -0.625E-08
trial: gam= 0.89998 g(F)= 0.112E-02 g(S)= 0.000E+00 ort = 0.564E-05 (trialstep = 0.423E+00)
search vector abs. value= 0.683E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921496552E+04 -0.15727E-03 -0.87421E-02 1704 0.358E-01 0.907E-02
DAV: 2 -0.242921511284E+04 -0.14732E-03 -0.20255E-03 2031 0.508E-02 0.434E-02
DAV: 3 -0.242921509211E+04 0.20731E-04 -0.16165E-04 2103 0.143E-02 0.354E-02
DAV: 4 -0.242921508273E+04 0.93733E-05 -0.17220E-04 1644 0.109E-02 0.285E-02
DAV: 5 -0.242921506937E+04 0.13358E-04 -0.64733E-05 1662 0.107E-02 0.100E-02
DAV: 6 -0.242921506811E+04 0.12640E-05 -0.25071E-05 1338 0.587E-03
574 F= -.24292151E+04 E0= -.24292998E+04 d E =-.257350E-03
trial-energy change: -0.000257 1 .order -0.000263 -0.000475 -0.000051
step: 0.4736(harm= 0.4736) dis= 0.00089 next Energy= -2429.215076 (dE=-0.266E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921506751E+04 0.18654E-05 -0.12686E-03 1752 0.433E-02 0.131E-02
DAV: 2 -0.242921506854E+04 -0.10304E-05 -0.35057E-05 1599 0.724E-03
575 F= -.24292151E+04 E0= -.24292999E+04 d E =-.257779E-03
curvature: -1.44 expect dE=-0.163E-02 dE for cont linesearch -0.726E-08
trial: gam= 0.95457 g(F)= 0.113E-02 g(S)= 0.000E+00 ort =-0.586E-05 (trialstep = 0.403E+00)
search vector abs. value= 0.734E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921521766E+04 -0.15015E-03 -0.84786E-02 1704 0.352E-01 0.904E-02
DAV: 2 -0.242921536858E+04 -0.15092E-03 -0.19676E-03 2013 0.497E-02 0.417E-02
DAV: 3 -0.242921534848E+04 0.20108E-04 -0.96612E-05 2076 0.119E-02 0.300E-02
DAV: 4 -0.242921534708E+04 0.13960E-05 -0.14595E-04 1617 0.104E-02 0.310E-02
DAV: 5 -0.242921533468E+04 0.12398E-04 -0.78525E-05 1482 0.890E-03 0.785E-03
DAV: 6 -0.242921533522E+04 -0.53993E-06 -0.19528E-05 1086 0.449E-03
576 F= -.24292153E+04 E0= -.24293000E+04 d E =-.266682E-03
trial-energy change: -0.000267 1 .order -0.000268 -0.000453 -0.000083
step: 0.4937(harm= 0.4937) dis= 0.00099 next Energy= -2429.215346 (dE=-0.278E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921533498E+04 -0.30102E-06 -0.43223E-03 1716 0.797E-02 0.221E-02
DAV: 2 -0.242921534322E+04 -0.82368E-05 -0.10785E-04 2022 0.117E-02 0.940E-03
DAV: 3 -0.242921534192E+04 0.13036E-05 -0.45609E-06 1032 0.319E-03
577 F= -.24292153E+04 E0= -.24293000E+04 d E =-.273376E-03
curvature: -1.61 expect dE=-0.195E-02 dE for cont linesearch -0.105E-08
trial: gam= 1.00306 g(F)= 0.121E-02 g(S)= 0.000E+00 ort = 0.219E-05 (trialstep = 0.359E+00)
search vector abs. value= 0.860E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921551607E+04 -0.17285E-03 -0.77090E-02 1704 0.336E-01 0.823E-02
DAV: 2 -0.242921564448E+04 -0.12841E-03 -0.17253E-03 2022 0.471E-02 0.390E-02
DAV: 3 -0.242921562378E+04 0.20703E-04 -0.63161E-05 2031 0.111E-02 0.240E-02
DAV: 4 -0.242921561808E+04 0.56995E-05 -0.73771E-05 1518 0.104E-02
578 F= -.24292156E+04 E0= -.24292999E+04 d E =-.276161E-03
trial-energy change: -0.000276 1 .order -0.000283 -0.000436 -0.000130
step: 0.5118(harm= 0.5118) dis= 0.00112 next Energy= -2429.215653 (dE=-0.311E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921561401E+04 0.97704E-05 -0.13685E-02 1704 0.141E-01 0.377E-02
DAV: 2 -0.242921563612E+04 -0.22119E-04 -0.34365E-04 2067 0.214E-02 0.244E-02
DAV: 3 -0.242921563410E+04 0.20234E-05 -0.11520E-04 1509 0.891E-03 0.242E-02
DAV: 4 -0.242921562507E+04 0.90350E-05 -0.39151E-05 1212 0.594E-03
579 F= -.24292156E+04 E0= -.24292997E+04 d E =-.283151E-03
curvature: -1.81 expect dE=-0.244E-02 dE for cont linesearch -0.292E-09
trial: gam= 1.07159 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.118E-05 (trialstep = 0.299E+00)
search vector abs. value= 0.112E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921579754E+04 -0.16344E-03 -0.70392E-02 1704 0.321E-01 0.785E-02
DAV: 2 -0.242921592245E+04 -0.12491E-03 -0.15896E-03 1995 0.444E-02 0.373E-02
DAV: 3 -0.242921590867E+04 0.13788E-04 -0.99886E-05 1806 0.111E-02 0.261E-02
DAV: 4 -0.242921590233E+04 0.63403E-05 -0.86278E-05 1410 0.860E-03
580 F= -.24292159E+04 E0= -.24292999E+04 d E =-.277259E-03
trial-energy change: -0.000277 1 .order -0.000299 -0.000403 -0.000194
step: 0.5769(harm= 0.5769) dis= 0.00145 next Energy= -2429.216014 (dE=-0.389E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921585894E+04 0.49722E-04 -0.60363E-02 1704 0.297E-01 0.733E-02
DAV: 2 -0.242921596098E+04 -0.10203E-03 -0.12980E-03 2040 0.405E-02 0.328E-02
DAV: 3 -0.242921594775E+04 0.13227E-04 -0.39793E-05 1815 0.905E-03 0.201E-02
DAV: 4 -0.242921594706E+04 0.68484E-06 -0.76194E-05 1437 0.913E-03
581 F= -.24292159E+04 E0= -.24293001E+04 d E =-.321998E-03
curvature: -2.40 expect dE=-0.507E-02 dE for cont linesearch -0.649E-05
trial: gam= 1.54571 g(F)= 0.211E-02 g(S)= 0.000E+00 ort =-0.174E-03 (trialstep = 0.140E+00)
search vector abs. value= 0.284E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921610865E+04 -0.16090E-03 -0.36069E-02 1704 0.228E-01 0.501E-02
DAV: 2 -0.242921616858E+04 -0.59926E-04 -0.75330E-04 1995 0.308E-02 0.257E-02
DAV: 3 -0.242921616173E+04 0.68464E-05 -0.23794E-05 1419 0.682E-03
582 F= -.24292162E+04 E0= -.24293006E+04 d E =-.214665E-03
trial-energy change: -0.000215 1 .order -0.000225 -0.000258 -0.000192
step: 0.5457(harm= 0.5457) dis= 0.00222 next Energy= -2429.216450 (dE=-0.503E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921596298E+04 0.20559E-03 -0.30290E-01 1704 0.662E-01 0.145E-01
DAV: 2 -0.242921644996E+04 -0.48698E-03 -0.62832E-03 1986 0.885E-02 0.771E-02
DAV: 3 -0.242921638807E+04 0.61890E-04 -0.30571E-04 2130 0.207E-02 0.523E-02
DAV: 4 -0.242921638057E+04 0.75027E-05 -0.50063E-04 2265 0.194E-02 0.522E-02
DAV: 5 -0.242921634713E+04 0.33435E-04 -0.31784E-04 2211 0.172E-02 0.235E-02
DAV: 6 -0.242921634204E+04 0.50979E-05 -0.67938E-05 1734 0.833E-03
583 F= -.24292163E+04 E0= -.24293015E+04 d E =-.394971E-03
curvature: -4.21 expect dE=-0.154E-01 dE for cont linesearch -0.158E-04
trial: gam= 1.46108 g(F)= 0.365E-02 g(S)= 0.000E+00 ort =-0.326E-03 (trialstep = 0.992E-01)
search vector abs. value= 0.633E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921655844E+04 -0.21131E-03 -0.40165E-02 1704 0.241E-01 0.531E-02
DAV: 2 -0.242921663055E+04 -0.72109E-04 -0.88241E-04 1968 0.329E-02 0.275E-02
DAV: 3 -0.242921662361E+04 0.69453E-05 -0.34401E-05 1455 0.708E-03
584 F= -.24292166E+04 E0= -.24293018E+04 d E =-.281571E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000282 1 .order -0.000290 -0.000315 -0.000265
step: 0.3968(harm= 0.6323) dis= 0.00243 next Energy= -2429.217346 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921657229E+04 0.58262E-04 -0.35911E-01 1704 0.721E-01 0.159E-01
DAV: 2 -0.242921716254E+04 -0.59025E-03 -0.74092E-03 1968 0.958E-02 0.842E-02
DAV: 3 -0.242921709578E+04 0.66766E-04 -0.24334E-04 2103 0.196E-02 0.549E-02
DAV: 4 -0.242921711775E+04 -0.21979E-04 -0.60293E-04 2355 0.210E-02 0.706E-02
DAV: 5 -0.242921705973E+04 0.58028E-04 -0.40263E-04 2229 0.164E-02 0.152E-02
DAV: 6 -0.242921706343E+04 -0.37081E-05 -0.49901E-05 1536 0.696E-03
585 F= -.24292171E+04 E0= -.24293021E+04 d E =-.721399E-03
curvature: -5.08 expect dE=-0.144E-01 dE for cont linesearch -0.139E-04
trial: gam= 0.47955 g(F)= 0.283E-02 g(S)= 0.000E+00 ort = 0.417E-03 (trialstep = 0.159E+00)
search vector abs. value= 0.178E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921739803E+04 -0.33830E-03 -0.32761E-02 1704 0.219E-01 0.606E-02
DAV: 2 -0.242921745826E+04 -0.60230E-04 -0.84147E-04 2049 0.332E-02 0.314E-02
DAV: 3 -0.242921745590E+04 0.23604E-05 -0.17822E-04 1707 0.119E-02 0.342E-02
DAV: 4 -0.242921744067E+04 0.15234E-04 -0.95587E-05 1437 0.822E-03 0.141E-02
DAV: 5 -0.242921743726E+04 0.34053E-05 -0.23597E-05 1455 0.718E-03
586 F= -.24292174E+04 E0= -.24293022E+04 d E =-.373826E-03
trial-energy change: -0.000374 1 .order -0.000379 -0.000481 -0.000277
step: 0.3749(harm= 0.3749) dis= 0.00118 next Energy= -2429.217631 (dE=-0.568E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921753707E+04 -0.96408E-04 -0.60505E-02 1704 0.298E-01 0.820E-02
DAV: 2 -0.242921763940E+04 -0.10233E-03 -0.15022E-03 2067 0.447E-02 0.411E-02
DAV: 3 -0.242921763154E+04 0.78561E-05 -0.30975E-04 2202 0.161E-02 0.441E-02
DAV: 4 -0.242921760520E+04 0.26345E-04 -0.17262E-04 1707 0.109E-02 0.201E-02
DAV: 5 -0.242921759602E+04 0.91756E-05 -0.44915E-05 1617 0.995E-03
587 F= -.24292176E+04 E0= -.24293018E+04 d E =-.532590E-03
curvature: -1.10 expect dE=-0.103E-02 dE for cont linesearch -0.273E-06
trial: gam= 0.48014 g(F)= 0.936E-03 g(S)= 0.000E+00 ort =-0.664E-04 (trialstep = 0.202E+00)
search vector abs. value= 0.497E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921771000E+04 -0.10480E-03 -0.14599E-02 1716 0.146E-01 0.405E-02
DAV: 2 -0.242921773545E+04 -0.25446E-04 -0.36591E-04 2040 0.217E-02 0.196E-02
DAV: 3 -0.242921773299E+04 0.24526E-05 -0.59523E-05 1383 0.732E-03
588 F= -.24292177E+04 E0= -.24293019E+04 d E =-.136969E-03
trial-energy change: -0.000137 1 .order -0.000148 -0.000183 -0.000114
step: 0.5379(harm= 0.5379) dis= 0.00098 next Energy= -2429.217839 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921774371E+04 -0.82626E-05 -0.40367E-02 1704 0.243E-01 0.700E-02
DAV: 2 -0.242921780595E+04 -0.62243E-04 -0.98035E-04 2040 0.354E-02 0.355E-02
DAV: 3 -0.242921779563E+04 0.10318E-04 -0.17277E-04 1833 0.122E-02 0.295E-02
DAV: 4 -0.242921778164E+04 0.13994E-04 -0.93291E-05 1437 0.919E-03 0.165E-02
DAV: 5 -0.242921777980E+04 0.18349E-05 -0.50065E-05 1419 0.816E-03
589 F= -.24292178E+04 E0= -.24293019E+04 d E =-.183780E-03
curvature: -1.48 expect dE=-0.208E-02 dE for cont linesearch -0.612E-05
trial: gam= 1.40948 g(F)= 0.141E-02 g(S)= 0.000E+00 ort =-0.143E-03 (trialstep = 0.123E+00)
search vector abs. value= 0.109E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921788811E+04 -0.10647E-03 -0.10791E-02 1716 0.125E-01 0.310E-02
DAV: 2 -0.242921790712E+04 -0.19016E-04 -0.24637E-04 2031 0.177E-02 0.163E-02
DAV: 3 -0.242921790647E+04 0.65670E-06 -0.36879E-05 1203 0.563E-03
590 F= -.24292179E+04 E0= -.24293021E+04 d E =-.126663E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000127 1 .order -0.000131 -0.000148 -0.000115
step: 0.4921(harm= 0.5444) dis= 0.00137 next Energy= -2429.218107 (dE=-0.327E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921792895E+04 -0.21826E-04 -0.97169E-02 1704 0.376E-01 0.931E-02
DAV: 2 -0.242921807852E+04 -0.14957E-03 -0.21103E-03 2031 0.520E-02 0.479E-02
DAV: 3 -0.242921805820E+04 0.20322E-04 -0.21656E-04 2184 0.155E-02 0.419E-02
DAV: 4 -0.242921804373E+04 0.14467E-04 -0.21980E-04 1815 0.118E-02 0.298E-02
DAV: 5 -0.242921802889E+04 0.14847E-04 -0.64377E-05 1743 0.115E-02 0.885E-03
DAV: 6 -0.242921802803E+04 0.86149E-06 -0.25368E-05 1437 0.611E-03
591 F= -.24292180E+04 E0= -.24293028E+04 d E =-.248221E-03
curvature: -2.42 expect dE=-0.468E-02 dE for cont linesearch -0.536E-05
trial: gam= 1.08533 g(F)= 0.193E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.149E+00)
search vector abs. value= 0.144E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921821387E+04 -0.18499E-03 -0.21234E-02 1704 0.176E-01 0.455E-02
DAV: 2 -0.242921825229E+04 -0.38415E-04 -0.50575E-04 2022 0.252E-02 0.214E-02
DAV: 3 -0.242921824743E+04 0.48609E-05 -0.41143E-05 1383 0.655E-03
592 F= -.24292182E+04 E0= -.24293031E+04 d E =-.219403E-03
trial-energy change: -0.000219 1 .order -0.000224 -0.000262 -0.000186
step: 0.5152(harm= 0.5152) dis= 0.00165 next Energy= -2429.218482 (dE=-0.454E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921823613E+04 0.16154E-04 -0.12828E-01 1704 0.433E-01 0.114E-01
DAV: 2 -0.242921844246E+04 -0.20633E-03 -0.28563E-03 2031 0.605E-02 0.536E-02
DAV: 3 -0.242921840398E+04 0.38482E-04 -0.10170E-04 2085 0.147E-02 0.337E-02
DAV: 4 -0.242921840921E+04 -0.52260E-05 -0.21574E-04 2022 0.148E-02 0.421E-02
DAV: 5 -0.242921838330E+04 0.25907E-04 -0.13943E-04 1653 0.113E-02 0.909E-03
DAV: 6 -0.242921838474E+04 -0.14357E-05 -0.25470E-05 1284 0.533E-03
593 F= -.24292184E+04 E0= -.24293032E+04 d E =-.356709E-03
curvature: -2.11 expect dE=-0.416E-02 dE for cont linesearch -0.190E-04
ZBRENT: interpolating
opt : 0.4334 next Energy= -2429.218399 (dE=-0.371E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921839278E+04 -0.94845E-05 -0.64117E-03 1704 0.967E-02 0.229E-02
DAV: 2 -0.242921840252E+04 -0.97386E-05 -0.14134E-04 1995 0.134E-02 0.120E-02
DAV: 3 -0.242921840073E+04 0.17900E-05 -0.84589E-06 978 0.322E-03
594 F= -.24292184E+04 E0= -.24293032E+04 d E =-.372707E-03
curvature: -1.64 expect dE=-0.244E-02 dE for cont linesearch -0.787E-06
trial: gam= 0.71273 g(F)= 0.149E-02 g(S)= 0.000E+00 ort =-0.833E-04 (trialstep = 0.206E+00)
search vector abs. value= 0.869E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921859078E+04 -0.18826E-03 -0.24700E-02 1704 0.190E-01 0.486E-02
DAV: 2 -0.242921863535E+04 -0.44566E-04 -0.60421E-04 2049 0.280E-02 0.232E-02
DAV: 3 -0.242921863053E+04 0.48231E-05 -0.70853E-05 1518 0.862E-03
595 F= -.24292186E+04 E0= -.24293032E+04 d E =-.229792E-03
trial-energy change: -0.000230 1 .order -0.000233 -0.000294 -0.000172
step: 0.4977(harm= 0.4977) dis= 0.00118 next Energy= -2429.218756 (dE=-0.356E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921865634E+04 -0.20991E-04 -0.49463E-02 1704 0.269E-01 0.755E-02
DAV: 2 -0.242921872480E+04 -0.68466E-04 -0.11912E-03 2049 0.393E-02 0.420E-02
DAV: 3 -0.242921871446E+04 0.10347E-04 -0.27464E-04 2049 0.153E-02 0.444E-02
DAV: 4 -0.242921868979E+04 0.24673E-04 -0.18133E-04 1644 0.109E-02 0.204E-02
DAV: 5 -0.242921868013E+04 0.96512E-05 -0.43914E-05 1626 0.106E-02
596 F= -.24292187E+04 E0= -.24293028E+04 d E =-.279401E-03
curvature: -1.51 expect dE=-0.196E-02 dE for cont linesearch -0.801E-05
trial: gam= 1.00763 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.215E-03 (trialstep = 0.237E+00)
search vector abs. value= 0.969E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921881095E+04 -0.12116E-03 -0.35346E-02 1704 0.227E-01 0.561E-02
DAV: 2 -0.242921887190E+04 -0.60950E-04 -0.79351E-04 2022 0.317E-02 0.263E-02
DAV: 3 -0.242921886392E+04 0.79837E-05 -0.36269E-05 1491 0.775E-03
597 F= -.24292189E+04 E0= -.24293030E+04 d E =-.183782E-03
trial-energy change: -0.000184 1 .order -0.000198 -0.000256 -0.000140
step: 0.5245(harm= 0.5245) dis= 0.00138 next Energy= -2429.218963 (dE=-0.283E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921887038E+04 0.15199E-05 -0.51989E-02 1704 0.275E-01 0.733E-02
DAV: 2 -0.242921895369E+04 -0.83308E-04 -0.12033E-03 2022 0.388E-02 0.460E-02
DAV: 3 -0.242921895080E+04 0.28911E-05 -0.36202E-04 1860 0.150E-02 0.482E-02
DAV: 4 -0.242921892109E+04 0.29706E-04 -0.16493E-04 1635 0.108E-02 0.175E-02
DAV: 5 -0.242921891866E+04 0.24325E-05 -0.38128E-05 1860 0.896E-03
598 F= -.24292189E+04 E0= -.24293030E+04 d E =-.238524E-03
curvature: -2.35 expect dE=-0.456E-02 dE for cont linesearch -0.406E-05
trial: gam= 1.15878 g(F)= 0.194E-02 g(S)= 0.000E+00 ort =-0.129E-03 (trialstep = 0.195E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921914632E+04 -0.22523E-03 -0.35446E-02 1704 0.227E-01 0.549E-02
DAV: 2 -0.242921920846E+04 -0.62143E-04 -0.81411E-04 2004 0.323E-02 0.284E-02
DAV: 3 -0.242921920345E+04 0.50144E-05 -0.80661E-05 1518 0.943E-03
599 F= -.24292192E+04 E0= -.24293035E+04 d E =-.284788E-03
trial-energy change: -0.000285 1 .order -0.000285 -0.000348 -0.000222
step: 0.5399(harm= 0.5399) dis= 0.00179 next Energy= -2429.219401 (dE=-0.482E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921918105E+04 0.27414E-04 -0.11051E-01 1704 0.400E-01 0.102E-01
DAV: 2 -0.242921933654E+04 -0.15549E-03 -0.24145E-03 2040 0.563E-02 0.536E-02
DAV: 3 -0.242921929839E+04 0.38147E-04 -0.19418E-04 2094 0.169E-02 0.386E-02
DAV: 4 -0.242921928745E+04 0.10938E-04 -0.27303E-04 2112 0.142E-02 0.356E-02
DAV: 5 -0.242921926570E+04 0.21757E-04 -0.12475E-04 1716 0.131E-02 0.157E-02
DAV: 6 -0.242921926228E+04 0.34156E-05 -0.41168E-05 1563 0.676E-03
600 F= -.24292193E+04 E0= -.24293043E+04 d E =-.343624E-03
curvature: -2.21 expect dE=-0.472E-02 dE for cont linesearch -0.385E-04
ZBRENT: interpolating
opt : 0.4341 next Energy= -2429.219289 (dE=-0.370E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921927874E+04 -0.13038E-04 -0.10389E-02 1704 0.123E-01 0.283E-02
DAV: 2 -0.242921929471E+04 -0.15978E-04 -0.22492E-04 1995 0.169E-02 0.150E-02
DAV: 3 -0.242921929218E+04 0.25330E-05 -0.11393E-05 1068 0.394E-03
601 F= -.24292193E+04 E0= -.24293043E+04 d E =-.373522E-03
curvature: -1.53 expect dE=-0.228E-02 dE for cont linesearch -0.277E-05
trial: gam= 0.79359 g(F)= 0.149E-02 g(S)= 0.000E+00 ort =-0.163E-03 (trialstep = 0.243E+00)
search vector abs. value= 0.105E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921946996E+04 -0.17525E-03 -0.40804E-02 1704 0.245E-01 0.618E-02
DAV: 2 -0.242921954896E+04 -0.79000E-04 -0.10036E-03 2031 0.354E-02 0.293E-02
DAV: 3 -0.242921954196E+04 0.70090E-05 -0.10828E-04 1626 0.101E-02 0.237E-02
DAV: 4 -0.242921953380E+04 0.81587E-05 -0.57162E-05 1329 0.729E-03
602 F= -.24292195E+04 E0= -.24293044E+04 d E =-.241617E-03
trial-energy change: -0.000242 1 .order -0.000253 -0.000329 -0.000176
step: 0.5222(harm= 0.5222) dis= 0.00147 next Energy= -2429.219646 (dE=-0.354E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921950985E+04 0.32101E-04 -0.53170E-02 1704 0.279E-01 0.739E-02
DAV: 2 -0.242921959908E+04 -0.89225E-04 -0.12089E-03 2031 0.394E-02 0.354E-02
DAV: 3 -0.242921959051E+04 0.85732E-05 -0.13286E-04 1896 0.118E-02 0.331E-02
DAV: 4 -0.242921958036E+04 0.10143E-04 -0.12810E-04 1491 0.896E-03 0.212E-02
DAV: 5 -0.242921957323E+04 0.71286E-05 -0.31285E-05 1446 0.825E-03
603 F= -.24292196E+04 E0= -.24293043E+04 d E =-.281054E-03
curvature: -2.01 expect dE=-0.314E-02 dE for cont linesearch -0.970E-05
trial: gam= 1.12186 g(F)= 0.156E-02 g(S)= 0.000E+00 ort =-0.225E-03 (trialstep = 0.220E+00)
search vector abs. value= 0.142E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921973458E+04 -0.15422E-03 -0.43097E-02 1704 0.250E-01 0.569E-02
DAV: 2 -0.242921980942E+04 -0.74840E-04 -0.96771E-04 1995 0.352E-02 0.315E-02
DAV: 3 -0.242921980508E+04 0.43448E-05 -0.12878E-04 1608 0.107E-02 0.295E-02
DAV: 4 -0.242921979551E+04 0.95681E-05 -0.84000E-05 1365 0.761E-03
604 F= -.24292198E+04 E0= -.24293044E+04 d E =-.222274E-03
trial-energy change: -0.000222 1 .order -0.000236 -0.000287 -0.000185
step: 0.6184(harm= 0.6184) dis= 0.00204 next Energy= -2429.219978 (dE=-0.405E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921969795E+04 0.10713E-03 -0.14099E-01 1704 0.453E-01 0.103E-01
DAV: 2 -0.242921993085E+04 -0.23290E-03 -0.30758E-03 2022 0.628E-02 0.593E-02
DAV: 3 -0.242921992240E+04 0.84505E-05 -0.53768E-04 2301 0.198E-02 0.603E-02
DAV: 4 -0.242921987949E+04 0.42906E-04 -0.29878E-04 1815 0.139E-02 0.286E-02
DAV: 5 -0.242921986719E+04 0.12303E-04 -0.79637E-05 1932 0.129E-02 0.129E-02
DAV: 6 -0.242921986426E+04 0.29281E-05 -0.39470E-05 1536 0.712E-03
605 F= -.24292199E+04 E0= -.24293038E+04 d E =-.291024E-03
curvature: -3.36 expect dE=-0.898E-02 dE for cont linesearch -0.245E-04
trial: gam= 1.57376 g(F)= 0.268E-02 g(S)= 0.000E+00 ort =-0.322E-03 (trialstep = 0.115E+00)
search vector abs. value= 0.369E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922003574E+04 -0.16856E-03 -0.31084E-02 1704 0.212E-01 0.482E-02
DAV: 2 -0.242922009111E+04 -0.55363E-04 -0.69455E-04 1959 0.294E-02 0.247E-02
DAV: 3 -0.242922008533E+04 0.57750E-05 -0.37828E-05 1446 0.720E-03
606 F= -.24292201E+04 E0= -.24293039E+04 d E =-.221074E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000221 1 .order -0.000229 -0.000250 -0.000208
step: 0.4616(harm= 0.6838) dis= 0.00247 next Energy= -2429.220606 (dE=-0.742E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921999423E+04 0.96878E-04 -0.27799E-01 1704 0.635E-01 0.146E-01
DAV: 2 -0.242922045167E+04 -0.45744E-03 -0.58371E-03 1977 0.853E-02 0.757E-02
DAV: 3 -0.242922039544E+04 0.56233E-04 -0.20819E-04 2094 0.186E-02 0.492E-02
DAV: 4 -0.242922040322E+04 -0.77847E-05 -0.40171E-04 2265 0.188E-02 0.542E-02
DAV: 5 -0.242922036561E+04 0.37615E-04 -0.26359E-04 2193 0.153E-02 0.173E-02
DAV: 6 -0.242922036525E+04 0.35459E-06 -0.54835E-05 1536 0.721E-03
607 F= -.24292204E+04 E0= -.24293043E+04 d E =-.500996E-03
curvature: -4.92 expect dE=-0.128E-01 dE for cont linesearch -0.101E-06
trial: gam= 0.71957 g(F)= 0.260E-02 g(S)= 0.000E+00 ort =-0.276E-04 (trialstep = 0.185E+00)
search vector abs. value= 0.216E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922066841E+04 -0.30280E-03 -0.48150E-02 1704 0.265E-01 0.654E-02
DAV: 2 -0.242922075286E+04 -0.84458E-04 -0.11131E-03 2022 0.377E-02 0.309E-02
DAV: 3 -0.242922074088E+04 0.11986E-04 -0.39242E-05 1680 0.911E-03 0.202E-02
DAV: 4 -0.242922074137E+04 -0.49178E-06 -0.72213E-05 1446 0.916E-03
608 F= -.24292207E+04 E0= -.24293049E+04 d E =-.376116E-03
trial-energy change: -0.000376 1 .order -0.000377 -0.000477 -0.000277
step: 0.4399(harm= 0.4399) dis= 0.00179 next Energy= -2429.220933 (dE=-0.568E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922077037E+04 -0.29490E-04 -0.91070E-02 1704 0.364E-01 0.903E-02
DAV: 2 -0.242922091311E+04 -0.14274E-03 -0.20240E-03 2049 0.517E-02 0.432E-02
DAV: 3 -0.242922088850E+04 0.24602E-04 -0.12170E-04 2085 0.142E-02 0.319E-02
DAV: 4 -0.242922088295E+04 0.55543E-05 -0.17617E-04 1716 0.121E-02 0.329E-02
DAV: 5 -0.242922086198E+04 0.20972E-04 -0.79251E-05 1662 0.111E-02 0.809E-03
DAV: 6 -0.242922086066E+04 0.13181E-05 -0.22923E-05 1536 0.652E-03
609 F= -.24292209E+04 E0= -.24293057E+04 d E =-.495406E-03
curvature: -1.84 expect dE=-0.290E-02 dE for cont linesearch -0.744E-05
trial: gam= 0.77091 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.296E-03 (trialstep = 0.236E+00)
search vector abs. value= 0.140E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922102237E+04 -0.16039E-03 -0.49040E-02 1704 0.267E-01 0.639E-02
DAV: 2 -0.242922111115E+04 -0.88781E-04 -0.11424E-03 2022 0.378E-02 0.327E-02
DAV: 3 -0.242922110237E+04 0.87787E-05 -0.87021E-05 1653 0.103E-02
610 F= -.24292211E+04 E0= -.24293060E+04 d E =-.241712E-03
trial-energy change: -0.000242 1 .order -0.000253 -0.000317 -0.000189
step: 0.5852(harm= 0.5852) dis= 0.00191 next Energy= -2429.221254 (dE=-0.393E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922102295E+04 0.88205E-04 -0.10703E-01 1704 0.395E-01 0.100E-01
DAV: 2 -0.242922118853E+04 -0.16558E-03 -0.23513E-03 2022 0.547E-02 0.541E-02
DAV: 3 -0.242922116706E+04 0.21469E-04 -0.25649E-04 2184 0.168E-02 0.452E-02
DAV: 4 -0.242922115153E+04 0.15527E-04 -0.28403E-04 1878 0.136E-02 0.333E-02
DAV: 5 -0.242922114141E+04 0.10123E-04 -0.11923E-04 1869 0.117E-02 0.154E-02
DAV: 6 -0.242922113799E+04 0.34211E-05 -0.37927E-05 1392 0.635E-03
611 F= -.24292211E+04 E0= -.24293059E+04 d E =-.277330E-03
curvature: -3.04 expect dE=-0.770E-02 dE for cont linesearch -0.326E-04
ZBRENT: interpolating
opt : 0.4716 next Energy= -2429.221160 (dE=-0.299E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922114732E+04 -0.59044E-05 -0.11343E-02 1704 0.128E-01 0.290E-02
DAV: 2 -0.242922116543E+04 -0.18114E-04 -0.24799E-04 1995 0.176E-02 0.161E-02
DAV: 3 -0.242922116325E+04 0.21829E-05 -0.21538E-05 1158 0.474E-03
612 F= -.24292212E+04 E0= -.24293060E+04 d E =-.302586E-03
curvature: -2.05 expect dE=-0.384E-02 dE for cont linesearch -0.189E-05
trial: gam= 0.93466 g(F)= 0.187E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.283E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922139170E+04 -0.22627E-03 -0.74877E-02 1704 0.331E-01 0.816E-02
DAV: 2 -0.242922152829E+04 -0.13660E-03 -0.17878E-03 2031 0.478E-02 0.407E-02
DAV: 3 -0.242922152040E+04 0.78978E-05 -0.24792E-04 2112 0.150E-02 0.398E-02
DAV: 4 -0.242922149902E+04 0.21371E-04 -0.13747E-04 1545 0.104E-02 0.204E-02
DAV: 5 -0.242922149482E+04 0.42045E-05 -0.65590E-05 1725 0.914E-03
613 F= -.24292215E+04 E0= -.24293059E+04 d E =-.331573E-03
trial-energy change: -0.000332 1 .order -0.000329 -0.000499 -0.000160
step: 0.4164(harm= 0.4164) dis= 0.00131 next Energy= -2429.221530 (dE=-0.367E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922150558E+04 -0.65578E-05 -0.16577E-02 1704 0.156E-01 0.409E-02
DAV: 2 -0.242922153171E+04 -0.26124E-04 -0.38812E-04 2067 0.228E-02 0.190E-02
DAV: 3 -0.242922152700E+04 0.47050E-05 -0.34008E-05 1437 0.690E-03
614 F= -.24292215E+04 E0= -.24293057E+04 d E =-.363755E-03
curvature: -1.64 expect dE=-0.159E-02 dE for cont linesearch -0.342E-06
trial: gam= 0.49073 g(F)= 0.972E-03 g(S)= 0.000E+00 ort = 0.539E-04 (trialstep = 0.310E+00)
search vector abs. value= 0.437E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922168029E+04 -0.14859E-03 -0.32276E-02 1704 0.217E-01 0.640E-02
DAV: 2 -0.242922173457E+04 -0.54282E-04 -0.80076E-04 2031 0.317E-02 0.290E-02
DAV: 3 -0.242922172349E+04 0.11084E-04 -0.70091E-05 1608 0.894E-03 0.198E-02
DAV: 4 -0.242922171890E+04 0.45902E-05 -0.63508E-05 1338 0.741E-03
615 F= -.24292217E+04 E0= -.24293059E+04 d E =-.191898E-03
trial-energy change: -0.000192 1 .order -0.000208 -0.000309 -0.000107
step: 0.4740(harm= 0.4740) dis= 0.00106 next Energy= -2429.221764 (dE=-0.237E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922172068E+04 0.28094E-05 -0.88442E-03 1716 0.114E-01 0.343E-02
DAV: 2 -0.242922173572E+04 -0.15035E-04 -0.23076E-04 2058 0.170E-02 0.179E-02
DAV: 3 -0.242922173472E+04 0.10000E-05 -0.69490E-05 1356 0.678E-03
616 F= -.24292217E+04 E0= -.24293060E+04 d E =-.207714E-03
curvature: -1.04 expect dE=-0.803E-03 dE for cont linesearch -0.281E-06
trial: gam= 0.84826 g(F)= 0.776E-03 g(S)= 0.000E+00 ort =-0.344E-04 (trialstep = 0.342E+00)
search vector abs. value= 0.386E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922184800E+04 -0.11228E-03 -0.31278E-02 1704 0.214E-01 0.568E-02
DAV: 2 -0.242922189959E+04 -0.51589E-04 -0.75899E-04 2049 0.312E-02 0.305E-02
DAV: 3 -0.242922189212E+04 0.74693E-05 -0.11911E-04 1608 0.101E-02 0.263E-02
DAV: 4 -0.242922188417E+04 0.79543E-05 -0.84289E-05 1419 0.771E-03
617 F= -.24292219E+04 E0= -.24293064E+04 d E =-.149450E-03
trial-energy change: -0.000149 1 .order -0.000167 -0.000256 -0.000077
step: 0.4912(harm= 0.4912) dis= 0.00080 next Energy= -2429.221918 (dE=-0.183E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922188304E+04 0.90797E-05 -0.57256E-03 1716 0.916E-02 0.276E-02
DAV: 2 -0.242922189438E+04 -0.11342E-04 -0.20865E-04 2076 0.158E-02 0.256E-02
DAV: 3 -0.242922188698E+04 0.74055E-05 -0.90710E-05 1365 0.774E-03
618 F= -.24292219E+04 E0= -.24293066E+04 d E =-.152261E-03
curvature: -1.27 expect dE=-0.114E-02 dE for cont linesearch -0.506E-06
trial: gam= 0.96436 g(F)= 0.898E-03 g(S)= 0.000E+00 ort =-0.392E-04 (trialstep = 0.326E+00)
search vector abs. value= 0.441E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922201370E+04 -0.11931E-03 -0.32940E-02 1704 0.220E-01 0.644E-02
DAV: 2 -0.242922207354E+04 -0.59849E-04 -0.85416E-04 2031 0.328E-02 0.319E-02
DAV: 3 -0.242922206578E+04 0.77669E-05 -0.13488E-04 1680 0.109E-02 0.255E-02
DAV: 4 -0.242922205560E+04 0.10177E-04 -0.70048E-05 1383 0.793E-03 0.145E-02
DAV: 5 -0.242922205457E+04 0.10282E-05 -0.36046E-05 1338 0.700E-03
619 F= -.24292221E+04 E0= -.24293068E+04 d E =-.167596E-03
trial-energy change: -0.000168 1 .order -0.000174 -0.000280 -0.000067
step: 0.4283(harm= 0.4283) dis= 0.00074 next Energy= -2429.222071 (dE=-0.184E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922205576E+04 -0.15981E-06 -0.32675E-03 1734 0.692E-02 0.212E-02
DAV: 2 -0.242922206190E+04 -0.61362E-05 -0.86448E-05 2031 0.107E-02
620 F= -.24292221E+04 E0= -.24293068E+04 d E =-.174920E-03
curvature: -1.10 expect dE=-0.894E-03 dE for cont linesearch -0.181E-07
trial: gam= 0.73448 g(F)= 0.815E-03 g(S)= 0.000E+00 ort =-0.853E-05 (trialstep = 0.346E+00)
search vector abs. value= 0.318E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922219997E+04 -0.14421E-03 -0.26951E-02 1704 0.199E-01 0.579E-02
DAV: 2 -0.242922224622E+04 -0.46251E-04 -0.72499E-04 2058 0.306E-02 0.325E-02
DAV: 3 -0.242922224132E+04 0.49024E-05 -0.19410E-04 1752 0.118E-02 0.326E-02
DAV: 4 -0.242922222704E+04 0.14283E-04 -0.97631E-05 1464 0.827E-03 0.146E-02
DAV: 5 -0.242922222467E+04 0.23652E-05 -0.31784E-05 1446 0.705E-03
621 F= -.24292222E+04 E0= -.24293066E+04 d E =-.162774E-03
trial-energy change: -0.000163 1 .order -0.000170 -0.000280 -0.000059
step: 0.4394(harm= 0.4394) dis= 0.00063 next Energy= -2429.222240 (dE=-0.178E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922222474E+04 0.22987E-05 -0.19284E-03 1752 0.534E-02 0.165E-02
DAV: 2 -0.242922222653E+04 -0.17931E-05 -0.52616E-05 1905 0.908E-03
622 F= -.24292222E+04 E0= -.24293065E+04 d E =-.164633E-03
curvature: -0.86 expect dE=-0.558E-03 dE for cont linesearch -0.182E-06
trial: gam= 0.75704 g(F)= 0.646E-03 g(S)= 0.000E+00 ort =-0.259E-04 (trialstep = 0.365E+00)
search vector abs. value= 0.243E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922233273E+04 -0.10799E-03 -0.25318E-02 1704 0.192E-01 0.592E-02
DAV: 2 -0.242922238192E+04 -0.49194E-04 -0.72384E-04 2040 0.292E-02 0.343E-02
DAV: 3 -0.242922237978E+04 0.21393E-05 -0.26116E-04 1752 0.120E-02 0.371E-02
DAV: 4 -0.242922236149E+04 0.18298E-04 -0.10003E-04 1437 0.816E-03 0.120E-02
DAV: 5 -0.242922236043E+04 0.10552E-05 -0.24117E-05 1455 0.651E-03
623 F= -.24292224E+04 E0= -.24293066E+04 d E =-.133900E-03
trial-energy change: -0.000134 1 .order -0.000138 -0.000228 -0.000047
step: 0.4593(harm= 0.4593) dis= 0.00084 next Energy= -2429.222370 (dE=-0.144E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922236261E+04 -0.11275E-05 -0.16943E-03 1743 0.497E-02 0.160E-02
DAV: 2 -0.242922236535E+04 -0.27377E-05 -0.43593E-05 1716 0.765E-03
624 F= -.24292224E+04 E0= -.24293066E+04 d E =-.138820E-03
curvature: -0.89 expect dE=-0.541E-03 dE for cont linesearch -0.107E-09
trial: gam= 0.80171 g(F)= 0.607E-03 g(S)= 0.000E+00 ort = 0.541E-06 (trialstep = 0.384E+00)
search vector abs. value= 0.217E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922247945E+04 -0.11684E-03 -0.23437E-02 1704 0.185E-01 0.523E-02
DAV: 2 -0.242922251973E+04 -0.40273E-04 -0.63519E-04 2067 0.288E-02 0.298E-02
DAV: 3 -0.242922251384E+04 0.58879E-05 -0.15489E-04 1626 0.116E-02 0.276E-02
DAV: 4 -0.242922250197E+04 0.11870E-04 -0.71263E-05 1338 0.796E-03 0.138E-02
DAV: 5 -0.242922250001E+04 0.19560E-05 -0.38098E-05 1410 0.642E-03
625 F= -.24292225E+04 E0= -.24293071E+04 d E =-.134663E-03
trial-energy change: -0.000135 1 .order -0.000135 -0.000233 -0.000037
step: 0.4563(harm= 0.4563) dis= 0.00054 next Energy= -2429.222504 (dE=-0.139E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922249918E+04 0.27895E-05 -0.83497E-04 1734 0.349E-02 0.112E-02
DAV: 2 -0.242922249934E+04 -0.15988E-06 -0.22312E-05 1527 0.628E-03
626 F= -.24292225E+04 E0= -.24293072E+04 d E =-.133989E-03
curvature: -0.81 expect dE=-0.417E-03 dE for cont linesearch -0.457E-08
trial: gam= 0.79774 g(F)= 0.512E-03 g(S)= 0.000E+00 ort =-0.349E-05 (trialstep = 0.398E+00)
search vector abs. value= 0.189E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922259480E+04 -0.95618E-04 -0.22395E-02 1704 0.181E-01 0.538E-02
DAV: 2 -0.242922263590E+04 -0.41098E-04 -0.60687E-04 2040 0.275E-02 0.257E-02
DAV: 3 -0.242922262992E+04 0.59798E-05 -0.10336E-04 1563 0.925E-03 0.210E-02
DAV: 4 -0.242922262265E+04 0.72648E-05 -0.51578E-05 1293 0.678E-03
627 F= -.24292226E+04 E0= -.24293073E+04 d E =-.123312E-03
trial-energy change: -0.000123 1 .order -0.000132 -0.000203 -0.000062
step: 0.5722(harm= 0.5722) dis= 0.00066 next Energy= -2429.222645 (dE=-0.146E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922261901E+04 0.10911E-04 -0.40919E-03 1716 0.776E-02 0.263E-02
DAV: 2 -0.242922262924E+04 -0.10233E-04 -0.16707E-04 2103 0.134E-02 0.246E-02
DAV: 3 -0.242922262300E+04 0.62352E-05 -0.81370E-05 1347 0.666E-03
628 F= -.24292226E+04 E0= -.24293073E+04 d E =-.123664E-03
curvature: -1.06 expect dE=-0.712E-03 dE for cont linesearch -0.141E-05
trial: gam= 1.33418 g(F)= 0.671E-03 g(S)= 0.000E+00 ort =-0.501E-04 (trialstep = 0.210E+00)
search vector abs. value= 0.390E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922270826E+04 -0.79017E-04 -0.11370E-02 1704 0.129E-01 0.331E-02
DAV: 2 -0.242922272561E+04 -0.17355E-04 -0.25250E-04 2031 0.181E-02 0.168E-02
DAV: 3 -0.242922272198E+04 0.36338E-05 -0.12836E-05 1203 0.487E-03
629 F= -.24292227E+04 E0= -.24293072E+04 d E =-.989737E-04
trial-energy change: -0.000099 1 .order -0.000105 -0.000127 -0.000083
step: 0.6059(harm= 0.6059) dis= 0.00108 next Energy= -2429.222806 (dE=-0.183E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922273310E+04 -0.74932E-05 -0.40544E-02 1704 0.244E-01 0.618E-02
DAV: 2 -0.242922279707E+04 -0.63970E-04 -0.92692E-04 2067 0.348E-02 0.350E-02
DAV: 3 -0.242922279268E+04 0.43901E-05 -0.19068E-04 1770 0.120E-02 0.354E-02
DAV: 4 -0.242922277671E+04 0.15976E-04 -0.10842E-04 1473 0.865E-03 0.168E-02
DAV: 5 -0.242922277243E+04 0.42789E-05 -0.35240E-05 1464 0.813E-03
630 F= -.24292228E+04 E0= -.24293069E+04 d E =-.149426E-03
curvature: -1.95 expect dE=-0.243E-02 dE for cont linesearch -0.200E-05
trial: gam= 1.53637 g(F)= 0.125E-02 g(S)= 0.000E+00 ort =-0.632E-04 (trialstep = 0.110E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922286794E+04 -0.91229E-04 -0.82379E-03 1716 0.110E-01 0.274E-02
DAV: 2 -0.242922288197E+04 -0.14031E-04 -0.19270E-04 2022 0.157E-02 0.131E-02
DAV: 3 -0.242922288009E+04 0.18821E-05 -0.13155E-05 1095 0.418E-03
631 F= -.24292229E+04 E0= -.24293069E+04 d E =-.107658E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000108 1 .order -0.000114 -0.000126 -0.000101
step: 0.4394(harm= 0.5488) dis= 0.00132 next Energy= -2429.223088 (dE=-0.315E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922294586E+04 -0.63888E-04 -0.74237E-02 1704 0.329E-01 0.820E-02
DAV: 2 -0.242922306899E+04 -0.12313E-03 -0.16596E-03 2022 0.456E-02 0.404E-02
DAV: 3 -0.242922305089E+04 0.18097E-04 -0.10359E-04 2022 0.112E-02 0.268E-02
DAV: 4 -0.242922304507E+04 0.58179E-05 -0.10836E-04 1491 0.994E-03 0.203E-02
DAV: 5 -0.242922303755E+04 0.75232E-05 -0.48801E-05 1473 0.815E-03
632 F= -.24292230E+04 E0= -.24293071E+04 d E =-.265121E-03
curvature: -2.30 expect dE=-0.263E-02 dE for cont linesearch -0.253E-05
trial: gam= 0.65226 g(F)= 0.115E-02 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.176E+00)
search vector abs. value= 0.565E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922319240E+04 -0.14733E-03 -0.12247E-02 1716 0.134E-01 0.369E-02
DAV: 2 -0.242922321359E+04 -0.21193E-04 -0.30467E-04 2058 0.200E-02 0.172E-02
DAV: 3 -0.242922321053E+04 0.30663E-05 -0.27047E-05 1284 0.600E-03
633 F= -.24292232E+04 E0= -.24293075E+04 d E =-.172977E-03
trial-energy change: -0.000173 1 .order -0.000174 -0.000213 -0.000135
step: 0.4755(harm= 0.4755) dis= 0.00105 next Energy= -2429.223326 (dE=-0.289E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922326253E+04 -0.48938E-04 -0.35404E-02 1704 0.227E-01 0.657E-02
DAV: 2 -0.242922331139E+04 -0.48855E-04 -0.88032E-04 2058 0.340E-02 0.365E-02
DAV: 3 -0.242922330491E+04 0.64784E-05 -0.24729E-04 1941 0.140E-02 0.407E-02
DAV: 4 -0.242922328203E+04 0.22877E-04 -0.13620E-04 1617 0.989E-03 0.161E-02
DAV: 5 -0.242922327337E+04 0.86634E-05 -0.21434E-05 1590 0.970E-03
634 F= -.24292233E+04 E0= -.24293080E+04 d E =-.235818E-03
curvature: -1.11 expect dE=-0.902E-03 dE for cont linesearch -0.544E-05
ZBRENT: interpolating
opt : 0.4219 next Energy= -2429.223278 (dE=-0.240E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922327860E+04 0.34361E-05 -0.11806E-03 1734 0.413E-02 0.112E-02
DAV: 2 -0.242922327914E+04 -0.54340E-06 -0.28843E-05 1464 0.645E-03
635 F= -.24292233E+04 E0= -.24293080E+04 d E =-.241588E-03
curvature: -0.91 expect dE=-0.631E-03 dE for cont linesearch -0.112E-05
trial: gam= 0.77039 g(F)= 0.696E-03 g(S)= 0.000E+00 ort =-0.835E-04 (trialstep = 0.225E+00)
search vector abs. value= 0.392E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922336769E+04 -0.89090E-04 -0.13294E-02 1704 0.139E-01 0.354E-02
DAV: 2 -0.242922339292E+04 -0.25234E-04 -0.32072E-04 2022 0.201E-02 0.168E-02
DAV: 3 -0.242922339096E+04 0.19573E-05 -0.32390E-05 1248 0.589E-03
636 F= -.24292234E+04 E0= -.24293082E+04 d E =-.111823E-03
trial-energy change: -0.000112 1 .order -0.000115 -0.000142 -0.000088
step: 0.5885(harm= 0.5885) dis= 0.00111 next Energy= -2429.223465 (dE=-0.186E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922339341E+04 -0.49386E-06 -0.34441E-02 1704 0.224E-01 0.616E-02
DAV: 2 -0.242922344640E+04 -0.52986E-04 -0.80516E-04 2031 0.320E-02 0.321E-02
DAV: 3 -0.242922343864E+04 0.77631E-05 -0.13010E-04 1680 0.103E-02 0.297E-02
DAV: 4 -0.242922342885E+04 0.97870E-05 -0.99366E-05 1446 0.817E-03
637 F= -.24292234E+04 E0= -.24293082E+04 d E =-.149710E-03
curvature: -1.83 expect dE=-0.188E-02 dE for cont linesearch -0.144E-05
trial: gam= 1.29055 g(F)= 0.103E-02 g(S)= 0.000E+00 ort =-0.557E-04 (trialstep = 0.157E+00)
search vector abs. value= 0.741E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922353324E+04 -0.94602E-04 -0.11970E-02 1704 0.132E-01 0.329E-02
DAV: 2 -0.242922355401E+04 -0.20777E-04 -0.30313E-04 2031 0.192E-02 0.197E-02
DAV: 3 -0.242922355068E+04 0.33330E-05 -0.60389E-05 1365 0.656E-03
638 F= -.24292236E+04 E0= -.24293082E+04 d E =-.121833E-03
trial-energy change: -0.000122 1 .order -0.000130 -0.000151 -0.000110
step: 0.5828(harm= 0.5828) dis= 0.00153 next Energy= -2429.223708 (dE=-0.279E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922355609E+04 -0.20732E-05 -0.88845E-02 1704 0.360E-01 0.879E-02
DAV: 2 -0.242922370032E+04 -0.14423E-03 -0.20153E-03 2031 0.505E-02 0.510E-02
DAV: 3 -0.242922369045E+04 0.98707E-05 -0.34986E-04 2220 0.173E-02 0.512E-02
DAV: 4 -0.242922365900E+04 0.31453E-04 -0.23475E-04 1806 0.122E-02 0.252E-02
DAV: 5 -0.242922365151E+04 0.74843E-05 -0.76884E-05 1878 0.116E-02
639 F= -.24292237E+04 E0= -.24293078E+04 d E =-.222665E-03
curvature: -2.26 expect dE=-0.324E-02 dE for cont linesearch -0.342E-05
trial: gam= 1.30622 g(F)= 0.144E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.130E+00)
search vector abs. value= 0.138E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922376697E+04 -0.10797E-03 -0.15270E-02 1704 0.149E-01 0.365E-02
DAV: 2 -0.242922379322E+04 -0.26251E-04 -0.34944E-04 2013 0.210E-02 0.177E-02
DAV: 3 -0.242922379012E+04 0.31002E-05 -0.22446E-05 1311 0.536E-03
640 F= -.24292238E+04 E0= -.24293079E+04 d E =-.138604E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000139 1 .order -0.000149 -0.000169 -0.000129
step: 0.5207(harm= 0.5523) dis= 0.00195 next Energy= -2429.224010 (dE=-0.358E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922376101E+04 0.32210E-04 -0.13746E-01 1704 0.447E-01 0.108E-01
DAV: 2 -0.242922398766E+04 -0.22665E-03 -0.30017E-03 2004 0.612E-02 0.543E-02
DAV: 3 -0.242922395678E+04 0.30882E-04 -0.17541E-04 2076 0.147E-02 0.370E-02
DAV: 4 -0.242922394858E+04 0.81935E-05 -0.22153E-04 1851 0.134E-02 0.310E-02
DAV: 5 -0.242922393506E+04 0.13525E-04 -0.11326E-04 1923 0.110E-02 0.130E-02
DAV: 6 -0.242922393428E+04 0.77832E-06 -0.29178E-05 1230 0.548E-03
641 F= -.24292239E+04 E0= -.24293081E+04 d E =-.282767E-03
curvature: -2.92 expect dE=-0.553E-02 dE for cont linesearch -0.502E-05
trial: gam= 1.15903 g(F)= 0.189E-02 g(S)= 0.000E+00 ort =-0.154E-03 (trialstep = 0.143E+00)
search vector abs. value= 0.201E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922410176E+04 -0.16670E-03 -0.26043E-02 1704 0.194E-01 0.442E-02
DAV: 2 -0.242922415013E+04 -0.48367E-04 -0.60273E-04 1986 0.274E-02 0.255E-02
DAV: 3 -0.242922414835E+04 0.17763E-05 -0.78994E-05 1509 0.850E-03
642 F= -.24292241E+04 E0= -.24293084E+04 d E =-.214069E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000214 1 .order -0.000217 -0.000246 -0.000189
step: 0.5727(harm= 0.6172) dis= 0.00270 next Energy= -2429.224464 (dE=-0.529E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922400835E+04 0.14178E-03 -0.23307E-01 1704 0.581E-01 0.134E-01
DAV: 2 -0.242922438286E+04 -0.37451E-03 -0.50300E-03 1995 0.798E-02 0.743E-02
DAV: 3 -0.242922434117E+04 0.41695E-04 -0.39809E-04 2184 0.229E-02 0.623E-02
DAV: 4 -0.242922430943E+04 0.31740E-04 -0.45570E-04 2283 0.181E-02 0.461E-02
DAV: 5 -0.242922428136E+04 0.28066E-04 -0.20527E-04 2076 0.170E-02 0.192E-02
DAV: 6 -0.242922427696E+04 0.43997E-05 -0.75688E-05 1797 0.880E-03
643 F= -.24292243E+04 E0= -.24293092E+04 d E =-.342683E-03
curvature: -3.58 expect dE=-0.882E-02 dE for cont linesearch -0.455E-04
ZBRENT: interpolating
opt : 0.4536 next Energy= -2429.224307 (dE=-0.373E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922428271E+04 -0.13442E-05 -0.17852E-02 1704 0.161E-01 0.341E-02
DAV: 2 -0.242922431099E+04 -0.28286E-04 -0.38021E-04 1995 0.217E-02 0.207E-02
DAV: 3 -0.242922430885E+04 0.21479E-05 -0.48256E-05 1320 0.615E-03
644 F= -.24292243E+04 E0= -.24293092E+04 d E =-.374565E-03
curvature: -2.37 expect dE=-0.410E-02 dE for cont linesearch -0.285E-05
trial: gam= 0.84647 g(F)= 0.173E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.205E+00)
search vector abs. value= 0.159E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922449021E+04 -0.17922E-03 -0.44576E-02 1704 0.255E-01 0.604E-02
DAV: 2 -0.242922457745E+04 -0.87232E-04 -0.10875E-03 2022 0.368E-02 0.306E-02
DAV: 3 -0.242922457279E+04 0.46510E-05 -0.15491E-04 1743 0.108E-02 0.294E-02
DAV: 4 -0.242922456212E+04 0.10671E-04 -0.81373E-05 1356 0.731E-03 0.149E-02
DAV: 5 -0.242922456092E+04 0.12080E-05 -0.33496E-05 1374 0.665E-03
645 F= -.24292246E+04 E0= -.24293094E+04 d E =-.252070E-03
trial-energy change: -0.000252 1 .order -0.000254 -0.000329 -0.000179
step: 0.4508(harm= 0.4508) dis= 0.00193 next Energy= -2429.224670 (dE=-0.361E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922456124E+04 0.88429E-06 -0.63214E-02 1704 0.303E-01 0.756E-02
DAV: 2 -0.242922467245E+04 -0.11121E-03 -0.14659E-03 2022 0.432E-02 0.369E-02
DAV: 3 -0.242922466007E+04 0.12382E-04 -0.13247E-04 2022 0.117E-02 0.272E-02
DAV: 4 -0.242922465016E+04 0.99128E-05 -0.89903E-05 1419 0.893E-03
646 F= -.24292247E+04 E0= -.24293093E+04 d E =-.341312E-03
curvature: -2.23 expect dE=-0.273E-02 dE for cont linesearch -0.851E-07
trial: gam= 0.68800 g(F)= 0.123E-02 g(S)= 0.000E+00 ort = 0.246E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.877E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922481852E+04 -0.15845E-03 -0.39160E-02 1704 0.239E-01 0.583E-02
DAV: 2 -0.242922488077E+04 -0.62249E-04 -0.86832E-04 2031 0.338E-02 0.284E-02
DAV: 3 -0.242922487301E+04 0.77613E-05 -0.72636E-05 1662 0.958E-03
647 F= -.24292249E+04 E0= -.24293093E+04 d E =-.222854E-03
trial-energy change: -0.000223 1 .order -0.000241 -0.000316 -0.000167
step: 0.5378(harm= 0.5378) dis= 0.00170 next Energy= -2429.224984 (dE=-0.334E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922488727E+04 -0.64938E-05 -0.49119E-02 1704 0.267E-01 0.711E-02
DAV: 2 -0.242922495953E+04 -0.72264E-04 -0.11936E-03 2058 0.385E-02 0.474E-02
DAV: 3 -0.242922494991E+04 0.96189E-05 -0.36290E-04 1941 0.156E-02 0.474E-02
DAV: 4 -0.242922491985E+04 0.30066E-04 -0.16777E-04 1653 0.110E-02 0.182E-02
DAV: 5 -0.242922491218E+04 0.76628E-05 -0.41175E-05 1842 0.110E-02
648 F= -.24292249E+04 E0= -.24293089E+04 d E =-.262026E-03
curvature: -1.90 expect dE=-0.266E-02 dE for cont linesearch -0.369E-05
trial: gam= 1.20649 g(F)= 0.140E-02 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.197E+00)
search vector abs. value= 0.138E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922504719E+04 -0.12734E-03 -0.35507E-02 1704 0.227E-01 0.544E-02
DAV: 2 -0.242922511046E+04 -0.63274E-04 -0.80099E-04 2004 0.315E-02 0.256E-02
DAV: 3 -0.242922510282E+04 0.76407E-05 -0.22963E-05 1446 0.684E-03
649 F= -.24292251E+04 E0= -.24293091E+04 d E =-.190635E-03
trial-energy change: -0.000191 1 .order -0.000199 -0.000245 -0.000154
step: 0.5311(harm= 0.5311) dis= 0.00215 next Energy= -2429.225242 (dE=-0.330E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922505756E+04 0.52903E-04 -0.10143E-01 1704 0.384E-01 0.948E-02
DAV: 2 -0.242922522504E+04 -0.16749E-03 -0.22347E-03 2004 0.527E-02 0.510E-02
DAV: 3 -0.242922521615E+04 0.88928E-05 -0.30366E-04 2220 0.167E-02 0.497E-02
DAV: 4 -0.242922518768E+04 0.28475E-04 -0.21813E-04 1770 0.125E-02 0.266E-02
DAV: 5 -0.242922518351E+04 0.41649E-05 -0.99529E-05 1860 0.113E-02
650 F= -.24292252E+04 E0= -.24293093E+04 d E =-.271328E-03
curvature: -2.96 expect dE=-0.619E-02 dE for cont linesearch -0.902E-05
trial: gam= 1.27597 g(F)= 0.209E-02 g(S)= 0.000E+00 ort =-0.205E-03 (trialstep = 0.151E+00)
search vector abs. value= 0.241E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922535699E+04 -0.16932E-03 -0.33924E-02 1704 0.222E-01 0.515E-02
DAV: 2 -0.242922541803E+04 -0.61031E-04 -0.80033E-04 2013 0.316E-02 0.292E-02
DAV: 3 -0.242922541259E+04 0.54385E-05 -0.10844E-04 1527 0.954E-03 0.223E-02
DAV: 4 -0.242922540568E+04 0.69025E-05 -0.46421E-05 1302 0.642E-03
651 F= -.24292254E+04 E0= -.24293097E+04 d E =-.222172E-03
trial-energy change: -0.000222 1 .order -0.000236 -0.000277 -0.000196
step: 0.5162(harm= 0.5162) dis= 0.00281 next Energy= -2429.225656 (dE=-0.472E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922528416E+04 0.12842E-03 -0.19542E-01 1704 0.532E-01 0.121E-01
DAV: 2 -0.242922561774E+04 -0.33357E-03 -0.44810E-03 2022 0.748E-02 0.697E-02
DAV: 3 -0.242922558352E+04 0.34218E-04 -0.67278E-04 2121 0.227E-02 0.539E-02
DAV: 4 -0.242922553969E+04 0.43833E-04 -0.26569E-04 1995 0.151E-02 0.287E-02
DAV: 5 -0.242922552509E+04 0.14594E-04 -0.92208E-05 2004 0.152E-02 0.167E-02
DAV: 6 -0.242922552288E+04 0.22091E-05 -0.53370E-05 1644 0.750E-03
652 F= -.24292255E+04 E0= -.24293105E+04 d E =-.339372E-03
curvature: -3.40 expect dE=-0.864E-02 dE for cont linesearch -0.281E-04
ZBRENT: interpolating
opt : 0.4226 next Energy= -2429.225544 (dE=-0.360E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922552829E+04 -0.32007E-05 -0.12900E-02 1704 0.137E-01 0.293E-02
DAV: 2 -0.242922554837E+04 -0.20079E-04 -0.28461E-04 1977 0.186E-02 0.182E-02
DAV: 3 -0.242922554545E+04 0.29219E-05 -0.38599E-05 1212 0.529E-03
653 F= -.24292255E+04 E0= -.24293105E+04 d E =-.361939E-03
curvature: -2.53 expect dE=-0.502E-02 dE for cont linesearch -0.270E-05
trial: gam= 0.78649 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.160E-03 (trialstep = 0.206E+00)
search vector abs. value= 0.166E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922575991E+04 -0.21154E-03 -0.46777E-02 1704 0.261E-01 0.650E-02
DAV: 2 -0.242922585067E+04 -0.90759E-04 -0.11436E-03 2022 0.377E-02 0.309E-02
DAV: 3 -0.242922584449E+04 0.61838E-05 -0.13206E-04 1842 0.106E-02 0.283E-02
DAV: 4 -0.242922583515E+04 0.93404E-05 -0.86504E-05 1392 0.757E-03
654 F= -.24292258E+04 E0= -.24293107E+04 d E =-.289697E-03
trial-energy change: -0.000290 1 .order -0.000300 -0.000382 -0.000217
step: 0.4764(harm= 0.4764) dis= 0.00217 next Energy= -2429.225988 (dE=-0.443E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922580461E+04 0.39881E-04 -0.79564E-02 1704 0.341E-01 0.893E-02
DAV: 2 -0.242922593987E+04 -0.13526E-03 -0.18373E-03 2031 0.485E-02 0.456E-02
DAV: 3 -0.242922593369E+04 0.61780E-05 -0.30174E-04 2274 0.167E-02 0.471E-02
DAV: 4 -0.242922590586E+04 0.27832E-04 -0.19701E-04 1788 0.119E-02 0.235E-02
DAV: 5 -0.242922589883E+04 0.70227E-05 -0.64891E-05 1851 0.105E-02
655 F= -.24292259E+04 E0= -.24293105E+04 d E =-.353383E-03
curvature: -2.13 expect dE=-0.338E-02 dE for cont linesearch -0.179E-04
ZBRENT: interpolating
opt : 0.4057 next Energy= -2429.225912 (dE=-0.367E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922590580E+04 0.55996E-07 -0.55739E-03 1704 0.898E-02 0.224E-02
DAV: 2 -0.242922591459E+04 -0.87913E-05 -0.13696E-04 1995 0.130E-02 0.125E-02
DAV: 3 -0.242922591286E+04 0.17279E-05 -0.17742E-05 1050 0.382E-03
656 F= -.24292259E+04 E0= -.24293105E+04 d E =-.367413E-03
curvature: -1.58 expect dE=-0.191E-02 dE for cont linesearch -0.147E-05
trial: gam= 0.64657 g(F)= 0.121E-02 g(S)= 0.000E+00 ort =-0.125E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.801E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922607365E+04 -0.15906E-03 -0.32515E-02 1704 0.218E-01 0.525E-02
DAV: 2 -0.242922613278E+04 -0.59126E-04 -0.78469E-04 2040 0.317E-02 0.267E-02
DAV: 3 -0.242922612652E+04 0.62602E-05 -0.92326E-05 1527 0.968E-03
657 F= -.24292261E+04 E0= -.24293105E+04 d E =-.213654E-03
trial-energy change: -0.000214 1 .order -0.000221 -0.000278 -0.000164
step: 0.5999(harm= 0.5999) dis= 0.00192 next Energy= -2429.226253 (dE=-0.340E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922609997E+04 0.32809E-04 -0.66936E-02 1704 0.312E-01 0.830E-02
DAV: 2 -0.242922619524E+04 -0.95269E-04 -0.16255E-03 2058 0.452E-02 0.485E-02
DAV: 3 -0.242922617823E+04 0.17003E-04 -0.39546E-04 2202 0.162E-02 0.451E-02
DAV: 4 -0.242922615341E+04 0.24821E-04 -0.22173E-04 1743 0.117E-02 0.246E-02
DAV: 5 -0.242922614635E+04 0.70623E-05 -0.75145E-05 1545 0.113E-02
658 F= -.24292261E+04 E0= -.24293102E+04 d E =-.233488E-03
curvature: -2.12 expect dE=-0.321E-02 dE for cont linesearch -0.216E-04
ZBRENT: interpolating
opt : 0.4940 next Energy= -2429.226161 (dE=-0.249E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922615484E+04 -0.14221E-05 -0.62298E-03 1704 0.950E-02 0.230E-02
DAV: 2 -0.242922616512E+04 -0.10282E-04 -0.16152E-04 2022 0.142E-02 0.134E-02
DAV: 3 -0.242922616268E+04 0.24412E-05 -0.16112E-05 1059 0.389E-03
659 F= -.24292262E+04 E0= -.24293101E+04 d E =-.249813E-03
curvature: -1.49 expect dE=-0.170E-02 dE for cont linesearch -0.445E-05
trial: gam= 1.00977 g(F)= 0.115E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.263E+00)
search vector abs. value= 0.900E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922629532E+04 -0.13020E-03 -0.40708E-02 1704 0.242E-01 0.581E-02
DAV: 2 -0.242922637209E+04 -0.76774E-04 -0.98150E-04 2004 0.343E-02 0.298E-02
DAV: 3 -0.242922636543E+04 0.66685E-05 -0.13241E-04 1653 0.974E-03 0.247E-02
DAV: 4 -0.242922635798E+04 0.74471E-05 -0.73825E-05 1275 0.701E-03
660 F= -.24292264E+04 E0= -.24293104E+04 d E =-.195302E-03
trial-energy change: -0.000195 1 .order -0.000203 -0.000260 -0.000146
step: 0.6002(harm= 0.6002) dis= 0.00207 next Energy= -2429.226460 (dE=-0.297E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922631395E+04 0.51476E-04 -0.65918E-02 1704 0.309E-01 0.776E-02
DAV: 2 -0.242922642781E+04 -0.11386E-03 -0.15185E-03 2031 0.433E-02 0.454E-02
DAV: 3 -0.242922642595E+04 0.18584E-05 -0.35704E-04 2130 0.152E-02 0.492E-02
DAV: 4 -0.242922639657E+04 0.29383E-04 -0.19391E-04 1671 0.109E-02 0.195E-02
DAV: 5 -0.242922639197E+04 0.45973E-05 -0.36626E-05 1869 0.948E-03
661 F= -.24292264E+04 E0= -.24293107E+04 d E =-.229296E-03
curvature: -2.73 expect dE=-0.427E-02 dE for cont linesearch -0.186E-04
ZBRENT: interpolating
opt : 0.4963 next Energy= -2429.226405 (dE=-0.242E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922639866E+04 -0.20902E-05 -0.63199E-03 1704 0.954E-02 0.225E-02
DAV: 2 -0.242922640844E+04 -0.97749E-05 -0.14598E-04 1995 0.133E-02 0.129E-02
DAV: 3 -0.242922640671E+04 0.17213E-05 -0.20051E-05 1059 0.387E-03
662 F= -.24292264E+04 E0= -.24293107E+04 d E =-.244037E-03
curvature: -1.89 expect dE=-0.223E-02 dE for cont linesearch -0.122E-05
trial: gam= 0.92393 g(F)= 0.118E-02 g(S)= 0.000E+00 ort =-0.763E-04 (trialstep = 0.310E+00)
search vector abs. value= 0.872E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922656765E+04 -0.15922E-03 -0.51054E-02 1704 0.272E-01 0.633E-02
DAV: 2 -0.242922665680E+04 -0.89141E-04 -0.11681E-03 2022 0.387E-02 0.307E-02
DAV: 3 -0.242922664470E+04 0.12096E-04 -0.59620E-05 1797 0.937E-03 0.204E-02
DAV: 4 -0.242922664097E+04 0.37344E-05 -0.69494E-05 1383 0.782E-03
663 F= -.24292266E+04 E0= -.24293112E+04 d E =-.234252E-03
trial-energy change: -0.000234 1 .order -0.000241 -0.000343 -0.000140
step: 0.5224(harm= 0.5224) dis= 0.00176 next Energy= -2429.226696 (dE=-0.289E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922663899E+04 0.57084E-05 -0.23656E-02 1704 0.185E-01 0.466E-02
DAV: 2 -0.242922667509E+04 -0.36101E-04 -0.54453E-04 2049 0.268E-02 0.264E-02
DAV: 3 -0.242922667278E+04 0.23120E-05 -0.12218E-04 1572 0.965E-03 0.276E-02
DAV: 4 -0.242922666290E+04 0.98810E-05 -0.64263E-05 1329 0.655E-03
664 F= -.24292267E+04 E0= -.24293114E+04 d E =-.256186E-03
curvature: -2.06 expect dE=-0.198E-02 dE for cont linesearch -0.333E-06
trial: gam= 0.89618 g(F)= 0.963E-03 g(S)= 0.000E+00 ort =-0.376E-04 (trialstep = 0.352E+00)
search vector abs. value= 0.790E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922679043E+04 -0.11765E-03 -0.61147E-02 1704 0.297E-01 0.722E-02
DAV: 2 -0.242922689710E+04 -0.10667E-03 -0.13686E-03 2013 0.412E-02 0.366E-02
DAV: 3 -0.242922688811E+04 0.89830E-05 -0.11315E-04 1815 0.109E-02 0.303E-02
DAV: 4 -0.242922688036E+04 0.77520E-05 -0.10390E-04 1464 0.897E-03 0.219E-02
DAV: 5 -0.242922687607E+04 0.42944E-05 -0.52565E-05 1455 0.793E-03
665 F= -.24292269E+04 E0= -.24293115E+04 d E =-.213167E-03
trial-energy change: -0.000213 1 .order -0.000223 -0.000327 -0.000119
step: 0.5529(harm= 0.5529) dis= 0.00176 next Energy= -2429.226920 (dE=-0.257E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922687467E+04 0.56908E-05 -0.19960E-02 1704 0.170E-01 0.422E-02
DAV: 2 -0.242922691012E+04 -0.35446E-04 -0.45353E-04 2031 0.240E-02 0.197E-02
DAV: 3 -0.242922690553E+04 0.45887E-05 -0.15180E-05 1338 0.570E-03
666 F= -.24292269E+04 E0= -.24293114E+04 d E =-.242628E-03
curvature: -2.35 expect dE=-0.257E-02 dE for cont linesearch -0.108E-06
trial: gam= 0.99664 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.191E-04 (trialstep = 0.345E+00)
search vector abs. value= 0.898E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922705480E+04 -0.14468E-03 -0.69747E-02 1704 0.318E-01 0.802E-02
DAV: 2 -0.242922716946E+04 -0.11466E-03 -0.16311E-03 2040 0.452E-02 0.442E-02
DAV: 3 -0.242922715985E+04 0.96110E-05 -0.29613E-04 2157 0.145E-02 0.423E-02
DAV: 4 -0.242922713980E+04 0.20045E-04 -0.18163E-04 1662 0.103E-02 0.229E-02
DAV: 5 -0.242922713620E+04 0.36065E-05 -0.71925E-05 1500 0.984E-03