Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC H O
POSCAR found : 4 types and 21 ions
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.507939757414E+03 0.50794E+03 -0.87849E+03 240 0.402E+02
DAV: 2 0.204536430000E+03 -0.30340E+03 -0.27913E+03 360 0.802E+01
DAV: 3 -0.360903685173E+02 -0.24063E+03 -0.23224E+03 336 0.795E+01
DAV: 4 -0.912580037855E+02 -0.55168E+02 -0.53986E+02 276 0.514E+01
DAV: 5 -0.935281103367E+02 -0.22701E+01 -0.22569E+01 312 0.126E+01 0.300E+01
DAV: 6 -0.402856507228E+02 0.53242E+02 -0.13316E+02 236 0.342E+01 0.145E+01
DAV: 7 -0.659242563767E+02 -0.25639E+02 -0.29663E+01 272 0.165E+01 0.891E+00
DAV: 8 -0.740781798501E+02 -0.81539E+01 -0.43164E+00 272 0.694E+00 0.594E+00
DAV: 9 -0.864865287044E+02 -0.12408E+02 -0.45259E+00 280 0.625E+00 0.359E+00
DAV: 10 -0.919688243468E+02 -0.54823E+01 -0.16899E+00 264 0.383E+00 0.285E+00
DAV: 11 -0.949136821104E+02 -0.29449E+01 -0.14328E+00 248 0.344E+00 0.286E+00
DAV: 12 -0.960822883512E+02 -0.11686E+01 -0.25972E-01 264 0.174E+00 0.207E+00
DAV: 13 -0.996000279359E+02 -0.35177E+01 -0.14727E+00 236 0.328E+00 0.172E+00
DAV: 14 -0.101443104652E+03 -0.18431E+01 -0.70393E-01 232 0.212E+00 0.112E+00
DAV: 15 -0.102368592714E+03 -0.92549E+00 -0.23876E-01 224 0.125E+00 0.822E-01
DAV: 16 -0.103245470911E+03 -0.87688E+00 -0.10780E-01 240 0.863E-01 0.609E-01
DAV: 17 -0.103692254783E+03 -0.44678E+00 -0.15362E-02 272 0.376E-01 0.484E-01
DAV: 18 -0.104137393087E+03 -0.44514E+00 -0.11068E-02 260 0.350E-01 0.364E-01
DAV: 19 -0.104498544374E+03 -0.36115E+00 -0.76981E-03 228 0.268E-01 0.268E-01
DAV: 20 -0.104671078367E+03 -0.17253E+00 -0.34703E-03 256 0.194E-01 0.179E-01
DAV: 21 -0.104748009998E+03 -0.76932E-01 -0.12432E-03 264 0.109E-01 0.162E-01
DAV: 22 -0.104782448410E+03 -0.34438E-01 -0.10840E-03 288 0.101E-01 0.102E-01
DAV: 23 -0.104808106305E+03 -0.25658E-01 -0.41879E-04 248 0.666E-02 0.800E-02
DAV: 24 -0.104812970765E+03 -0.48645E-02 -0.23804E-04 260 0.480E-02 0.528E-02
DAV: 25 -0.104810347335E+03 0.26234E-02 -0.85446E-05 264 0.295E-02 0.391E-02
DAV: 26 -0.104816167190E+03 -0.58199E-02 -0.56536E-05 208 0.257E-02 0.273E-02
DAV: 27 -0.104824956442E+03 -0.87893E-02 -0.69544E-05 212 0.275E-02 0.193E-02
DAV: 28 -0.104835164345E+03 -0.10208E-01 -0.35096E-05 200 0.177E-02 0.142E-02
DAV: 29 -0.104842824015E+03 -0.76597E-02 -0.12488E-05 180 0.129E-02 0.834E-03
DAV: 30 -0.104849748214E+03 -0.69242E-02 -0.11533E-05 188 0.118E-02 0.594E-03
DAV: 31 -0.104854269783E+03 -0.45216E-02 -0.10477E-05 216 0.146E-02 0.386E-03
DAV: 32 -0.104856338904E+03 -0.20691E-02 -0.47041E-06 228 0.725E-03 0.242E-03
DAV: 33 -0.104857287244E+03 -0.94834E-03 -0.23651E-06 200 0.673E-03 0.128E-03
DAV: 34 -0.104857890222E+03 -0.60298E-03 -0.13180E-06 196 0.418E-03 0.801E-04
DAV: 35 -0.104858051698E+03 -0.16148E-03 -0.44871E-07 232 0.218E-03 0.460E-04
DAV: 36 -0.104858171134E+03 -0.11944E-03 -0.22171E-07 232 0.158E-03 0.239E-04
DAV: 37 -0.104858249658E+03 -0.78524E-04 -0.13764E-07 208 0.112E-03 0.163E-04
DAV: 38 -0.104858270153E+03 -0.20495E-04 -0.47898E-08 232 0.650E-04 0.116E-04
DAV: 39 -0.104858280965E+03 -0.10811E-04 -0.20387E-08 216 0.403E-04 0.540E-05
DAV: 40 -0.104858295002E+03 -0.14038E-04 -0.15608E-08 224 0.438E-04 0.478E-05
DAV: 41 -0.104858297622E+03 -0.26194E-05 -0.54283E-09 232 0.230E-04
1 F= -.10485830E+03 E0= -.10486308E+03 d E =-.104858E+03 mag= 1.9977
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.597E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.597E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.995266590700E+02 0.53316E+01 -0.79779E+02 208 0.112E+02 0.142E+01
DAV: 2 -0.101487136828E+03 -0.19605E+01 -0.39475E+01 232 0.227E+01 0.629E+00
DAV: 3 -0.101427995725E+03 0.59141E-01 -0.27757E+00 288 0.625E+00 0.338E+00
DAV: 4 -0.101390244523E+03 0.37751E-01 -0.64734E-01 264 0.319E+00 0.161E+00
DAV: 5 -0.101573860493E+03 -0.18362E+00 -0.26696E-01 280 0.173E+00 0.762E-01
DAV: 6 -0.101649143801E+03 -0.75283E-01 -0.12459E-01 264 0.103E+00 0.570E-01
DAV: 7 -0.101678255680E+03 -0.29112E-01 -0.21510E-02 296 0.482E-01 0.399E-01
DAV: 8 -0.101709480230E+03 -0.31225E-01 -0.27044E-02 248 0.436E-01 0.229E-01
DAV: 9 -0.101730744743E+03 -0.21265E-01 -0.72907E-03 248 0.232E-01 0.142E-01
DAV: 10 -0.101750907560E+03 -0.20163E-01 -0.30593E-03 232 0.187E-01 0.660E-02
DAV: 11 -0.101759254640E+03 -0.83471E-02 -0.99109E-04 280 0.113E-01 0.550E-02
DAV: 12 -0.101767601020E+03 -0.83464E-02 -0.45449E-04 228 0.799E-02 0.334E-02
DAV: 13 -0.101776224542E+03 -0.86235E-02 -0.72586E-04 236 0.811E-02 0.240E-02
DAV: 14 -0.101780478231E+03 -0.42537E-02 -0.31662E-04 260 0.523E-02 0.155E-02
DAV: 15 -0.101783603014E+03 -0.31248E-02 -0.15375E-04 240 0.333E-02 0.942E-03
DAV: 16 -0.101785250484E+03 -0.16475E-02 -0.61776E-05 224 0.172E-02 0.660E-03
DAV: 17 -0.101786370446E+03 -0.11200E-02 -0.28384E-05 208 0.129E-02 0.395E-03
DAV: 18 -0.101787046653E+03 -0.67621E-03 -0.14732E-05 200 0.840E-03 0.281E-03
DAV: 19 -0.101787394731E+03 -0.34808E-03 -0.64902E-06 200 0.590E-03 0.185E-03
DAV: 20 -0.101787614441E+03 -0.21971E-03 -0.33282E-06 216 0.434E-03 0.129E-03
DAV: 21 -0.101787719092E+03 -0.10465E-03 -0.15923E-06 216 0.323E-03 0.816E-04
DAV: 22 -0.101787758170E+03 -0.39078E-04 -0.68565E-07 208 0.209E-03 0.607E-04
DAV: 23 -0.101787796035E+03 -0.37865E-04 -0.59015E-07 208 0.180E-03 0.308E-04
DAV: 24 -0.101787816655E+03 -0.20620E-04 -0.27522E-07 216 0.121E-03 0.254E-04
DAV: 25 -0.101787821697E+03 -0.50417E-05 -0.12213E-07 208 0.859E-04
2 F= -.10178782E+03 E0= -.10179605E+03 d E =0.307048E+01 mag= 2.0288
trial-energy change: 3.070476 1 .order 6.700436 -5.966731 19.367603
step: 0.4481(harm= 0.2355) dis= 0.07953 next Energy= -106.521906 (dE=-0.166E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106326557573E+03 -0.45387E+01 -0.26649E+02 208 0.666E+01 0.766E+00
DAV: 2 -0.106120622352E+03 0.20594E+00 -0.15890E+01 236 0.132E+01 0.626E+00
DAV: 3 -0.106312407433E+03 -0.19179E+00 -0.12672E+00 240 0.478E+00 0.368E+00
DAV: 4 -0.106345135467E+03 -0.32728E-01 -0.15517E+00 272 0.280E+00 0.390E+00
DAV: 5 -0.106236387031E+03 0.10875E+00 -0.44106E-01 268 0.178E+00 0.214E+00
DAV: 6 -0.106244703619E+03 -0.83166E-02 -0.12863E-01 236 0.125E+00 0.149E+00
DAV: 7 -0.106261496337E+03 -0.16793E-01 -0.86897E-02 256 0.857E-01 0.273E-01
DAV: 8 -0.106273593773E+03 -0.12097E-01 -0.82597E-03 272 0.357E-01 0.175E-01
DAV: 9 -0.106284617751E+03 -0.11024E-01 -0.27483E-03 236 0.149E-01 0.795E-02
DAV: 10 -0.106291483775E+03 -0.68660E-02 -0.72082E-04 264 0.927E-02 0.580E-02
DAV: 11 -0.106297594116E+03 -0.61103E-02 -0.55730E-04 248 0.907E-02 0.372E-02
DAV: 12 -0.106301143555E+03 -0.35494E-02 -0.19060E-04 272 0.481E-02 0.245E-02
DAV: 13 -0.106306658924E+03 -0.55154E-02 -0.36835E-04 232 0.588E-02 0.162E-02
DAV: 14 -0.106308931509E+03 -0.22726E-02 -0.14488E-04 272 0.389E-02 0.146E-02
DAV: 15 -0.106310214793E+03 -0.12833E-02 -0.46028E-05 224 0.230E-02 0.102E-02
DAV: 16 -0.106311528436E+03 -0.13136E-02 -0.35108E-05 184 0.143E-02 0.678E-03
DAV: 17 -0.106312296016E+03 -0.76758E-03 -0.14792E-05 176 0.941E-03 0.364E-03
DAV: 18 -0.106312743804E+03 -0.44779E-03 -0.89049E-06 176 0.743E-03 0.218E-03
DAV: 19 -0.106313011322E+03 -0.26752E-03 -0.44758E-06 184 0.537E-03 0.157E-03
DAV: 20 -0.106313173751E+03 -0.16243E-03 -0.27248E-06 200 0.420E-03 0.129E-03
DAV: 21 -0.106313238409E+03 -0.64658E-04 -0.11144E-06 224 0.280E-03 0.870E-04
DAV: 22 -0.106313281326E+03 -0.42917E-04 -0.52725E-07 208 0.195E-03 0.459E-04
DAV: 23 -0.106313304309E+03 -0.22983E-04 -0.28325E-07 216 0.134E-03 0.270E-04
DAV: 24 -0.106313317494E+03 -0.13184E-04 -0.11334E-07 208 0.862E-04 0.179E-04
DAV: 25 -0.106313333450E+03 -0.15956E-04 -0.10401E-07 192 0.754E-04 0.123E-04
DAV: 26 -0.106313338469E+03 -0.50195E-05 -0.33589E-08 232 0.452E-04
3 F= -.10631334E+03 E0= -.10629791E+03 d E =-.145504E+01 mag= 2.0003
curvature: -0.11 expect dE=-0.418E+00 dE for cont linesearch -0.140E-02
trial: gam= 0.69082 g(F)= 0.384E+01 g(S)= 0.000E+00 ort =-0.278E+00 (trialstep = 0.841E+00)
search vector abs. value= 0.631E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.102407044503E+03 0.39063E+01 -0.42453E+02 208 0.842E+01 0.905E+00
DAV: 2 -0.103859839531E+03 -0.14528E+01 -0.19035E+01 280 0.152E+01 0.463E+00
DAV: 3 -0.103808449265E+03 0.51390E-01 -0.98867E-01 328 0.397E+00 0.302E+00
DAV: 4 -0.103880600370E+03 -0.72151E-01 -0.36415E-01 248 0.235E+00 0.147E+00
DAV: 5 -0.104005840562E+03 -0.12524E+00 -0.21213E-01 252 0.157E+00 0.590E-01
DAV: 6 -0.104056547188E+03 -0.50707E-01 -0.53719E-02 256 0.776E-01 0.272E-01
DAV: 7 -0.104081034376E+03 -0.24487E-01 -0.82806E-03 248 0.299E-01 0.160E-01
DAV: 8 -0.104106409592E+03 -0.25375E-01 -0.65809E-03 244 0.247E-01 0.788E-02
DAV: 9 -0.104114626219E+03 -0.82166E-02 -0.82626E-04 256 0.112E-01 0.488E-02
DAV: 10 -0.104121049285E+03 -0.64231E-02 -0.53380E-04 260 0.818E-02 0.344E-02
DAV: 11 -0.104125465699E+03 -0.44164E-02 -0.27605E-04 244 0.567E-02 0.245E-02
DAV: 12 -0.104131454962E+03 -0.59893E-02 -0.54732E-04 216 0.720E-02 0.154E-02
DAV: 13 -0.104134403595E+03 -0.29486E-02 -0.25796E-04 256 0.440E-02 0.103E-02
DAV: 14 -0.104136080098E+03 -0.16765E-02 -0.74146E-05 220 0.223E-02 0.765E-03
DAV: 15 -0.104137371126E+03 -0.12910E-02 -0.59290E-05 224 0.150E-02 0.469E-03
DAV: 16 -0.104138015617E+03 -0.64449E-03 -0.22412E-05 212 0.994E-03 0.296E-03
DAV: 17 -0.104138529919E+03 -0.51430E-03 -0.11659E-05 204 0.660E-03 0.206E-03
DAV: 18 -0.104138777577E+03 -0.24766E-03 -0.67078E-06 208 0.500E-03 0.125E-03
DAV: 19 -0.104138915708E+03 -0.13813E-03 -0.31860E-06 216 0.337E-03 0.941E-04
DAV: 20 -0.104138985199E+03 -0.69491E-04 -0.11562E-06 216 0.228E-03 0.578E-04
DAV: 21 -0.104139019506E+03 -0.34306E-04 -0.67699E-07 200 0.173E-03 0.449E-04
DAV: 22 -0.104139037578E+03 -0.18072E-04 -0.50338E-07 208 0.137E-03 0.286E-04
DAV: 23 -0.104139049771E+03 -0.12194E-04 -0.14658E-07 224 0.856E-04 0.162E-04
DAV: 24 -0.104139053811E+03 -0.40403E-05 -0.98434E-08 200 0.655E-04
4 F= -.10413905E+03 E0= -.10414185E+03 d E =0.217428E+01 mag= 2.0005
trial-energy change: 2.174285 1 .order 2.670167 -3.073454 8.413788
step: 0.2729(harm= 0.2251) dis= 0.05249 next Energy= -106.828631 (dE=-0.515E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106544043653E+03 -0.24050E+01 -0.19596E+02 216 0.568E+01 0.473E+00
DAV: 2 -0.106846724543E+03 -0.30268E+00 -0.68684E+00 244 0.901E+00 0.379E+00
DAV: 3 -0.106610821776E+03 0.23590E+00 -0.94335E-01 272 0.240E+00 0.304E+00
DAV: 4 -0.106757071354E+03 -0.14625E+00 -0.23926E-01 240 0.184E+00 0.199E+00
DAV: 5 -0.106814020647E+03 -0.56949E-01 -0.97467E-01 244 0.249E+00 0.336E+00
DAV: 6 -0.106766485009E+03 0.47536E-01 -0.48921E-01 264 0.151E+00 0.481E-01
DAV: 7 -0.106789362199E+03 -0.22877E-01 -0.31621E-02 248 0.589E-01 0.281E-01
DAV: 8 -0.106796358456E+03 -0.69963E-02 -0.44544E-03 232 0.232E-01 0.125E-01
DAV: 9 -0.106799116608E+03 -0.27582E-02 -0.72151E-04 240 0.103E-01 0.773E-02
DAV: 10 -0.106801226207E+03 -0.21096E-02 -0.51064E-04 232 0.886E-02 0.356E-02
DAV: 11 -0.106802633560E+03 -0.14074E-02 -0.22779E-04 264 0.564E-02 0.374E-02
DAV: 12 -0.106804536652E+03 -0.19031E-02 -0.21061E-04 224 0.572E-02 0.150E-02
DAV: 13 -0.106805986098E+03 -0.14494E-02 -0.13614E-04 216 0.415E-02 0.163E-02
DAV: 14 -0.106807123590E+03 -0.11375E-02 -0.84453E-05 192 0.294E-02 0.708E-03
DAV: 15 -0.106807857921E+03 -0.73433E-03 -0.44843E-05 200 0.179E-02 0.574E-03
DAV: 16 -0.106808250865E+03 -0.39294E-03 -0.13877E-05 184 0.104E-02 0.295E-03
DAV: 17 -0.106808508542E+03 -0.25768E-03 -0.65594E-06 176 0.665E-03 0.211E-03
DAV: 18 -0.106808721256E+03 -0.21271E-03 -0.64351E-06 188 0.573E-03 0.151E-03
DAV: 19 -0.106808804612E+03 -0.83357E-04 -0.22432E-06 184 0.386E-03 0.981E-04
DAV: 20 -0.106808861482E+03 -0.56869E-04 -0.12960E-06 200 0.281E-03 0.715E-04
DAV: 21 -0.106808892445E+03 -0.30963E-04 -0.54315E-07 208 0.189E-03 0.415E-04
DAV: 22 -0.106808909070E+03 -0.16625E-04 -0.29899E-07 184 0.138E-03 0.314E-04
DAV: 23 -0.106808917824E+03 -0.87542E-05 -0.13824E-07 216 0.922E-04
5 F= -.10680892E+03 E0= -.10679454E+03 d E =-.495579E+00 mag= 2.0002
curvature: -0.19 expect dE=-0.491E+00 dE for cont linesearch -0.171E-03
trial: gam= 0.46447 g(F)= 0.254E+01 g(S)= 0.000E+00 ort =-0.748E-01 (trialstep = 0.728E+00)
search vector abs. value= 0.383E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106894640507E+03 -0.85731E-01 -0.17495E+02 224 0.523E+01 0.488E+00
DAV: 2 -0.107042534792E+03 -0.14789E+00 -0.72504E+00 244 0.993E+00 0.268E+00
DAV: 3 -0.107123145333E+03 -0.80611E-01 -0.10568E+00 264 0.296E+00 0.241E+00
DAV: 4 -0.107269331177E+03 -0.14619E+00 -0.25522E-01 256 0.181E+00 0.121E+00
DAV: 5 -0.107310827683E+03 -0.41497E-01 -0.23429E-01 264 0.149E+00 0.124E+00
DAV: 6 -0.107300986746E+03 0.98409E-02 -0.14602E-01 304 0.111E+00 0.516E-01
DAV: 7 -0.107316682718E+03 -0.15696E-01 -0.14087E-02 240 0.419E-01 0.281E-01
DAV: 8 -0.107330689181E+03 -0.14006E-01 -0.57373E-03 248 0.186E-01 0.119E-01
DAV: 9 -0.107341101423E+03 -0.10412E-01 -0.14342E-03 240 0.149E-01 0.625E-02
DAV: 10 -0.107346787505E+03 -0.56861E-02 -0.47913E-04 264 0.739E-02 0.302E-02
DAV: 11 -0.107350609393E+03 -0.38219E-02 -0.17962E-04 240 0.426E-02 0.215E-02
DAV: 12 -0.107355332776E+03 -0.47234E-02 -0.41631E-04 232 0.541E-02 0.202E-02
DAV: 13 -0.107356935987E+03 -0.16032E-02 -0.10279E-04 256 0.306E-02 0.123E-02
DAV: 14 -0.107358786610E+03 -0.18506E-02 -0.11725E-04 220 0.298E-02 0.708E-03
DAV: 15 -0.107359409363E+03 -0.62275E-03 -0.30008E-05 256 0.134E-02 0.490E-03
DAV: 16 -0.107359946946E+03 -0.53758E-03 -0.13035E-05 168 0.103E-02 0.318E-03
DAV: 17 -0.107360395312E+03 -0.44837E-03 -0.13259E-05 200 0.757E-03 0.242E-03
DAV: 18 -0.107360592217E+03 -0.19691E-03 -0.48308E-06 200 0.554E-03 0.125E-03
DAV: 19 -0.107360740220E+03 -0.14800E-03 -0.26035E-06 176 0.392E-03 0.114E-03
DAV: 20 -0.107360817438E+03 -0.77218E-04 -0.13727E-06 208 0.268E-03 0.810E-04
DAV: 21 -0.107360857304E+03 -0.39866E-04 -0.60069E-07 216 0.200E-03 0.381E-04
DAV: 22 -0.107360890516E+03 -0.33212E-04 -0.41093E-07 192 0.148E-03 0.344E-04
DAV: 23 -0.107360898552E+03 -0.80358E-05 -0.15745E-07 224 0.991E-04
6 F= -.10736090E+03 E0= -.10736424E+03 d E =-.551981E+00 mag= 2.0001
trial-energy change: -0.551981 1 .order -0.606035 -1.825544 0.613475
step: 0.5253(harm= 0.5447) dis= 0.08100 next Energy= -107.447406 (dE=-0.638E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107438876580E+03 -0.77986E-01 -0.13800E+01 208 0.146E+01 0.207E+00
DAV: 2 -0.107346803722E+03 0.92073E-01 -0.75301E-01 232 0.322E+00 0.121E+00
DAV: 3 -0.107415227902E+03 -0.68424E-01 -0.19519E-01 248 0.118E+00 0.142E+00
DAV: 4 -0.107432518983E+03 -0.17291E-01 -0.11736E-01 232 0.934E-01 0.411E-01
DAV: 5 -0.107438973289E+03 -0.64543E-02 -0.25579E-02 264 0.585E-01 0.342E-01
DAV: 6 -0.107439623241E+03 -0.64995E-03 -0.95387E-03 296 0.268E-01 0.125E-01
DAV: 7 -0.107442783941E+03 -0.31607E-02 -0.12197E-03 224 0.127E-01 0.660E-02
DAV: 8 -0.107445199079E+03 -0.24151E-02 -0.18267E-04 240 0.491E-02 0.343E-02
DAV: 9 -0.107447132821E+03 -0.19337E-02 -0.11569E-04 224 0.334E-02 0.195E-02
DAV: 10 -0.107447759034E+03 -0.62621E-03 -0.30062E-05 240 0.237E-02 0.126E-02
DAV: 11 -0.107448452092E+03 -0.69306E-03 -0.27604E-05 192 0.186E-02 0.636E-03
DAV: 12 -0.107449015741E+03 -0.56365E-03 -0.19791E-05 192 0.128E-02 0.913E-03
DAV: 13 -0.107449363375E+03 -0.34763E-03 -0.12801E-05 216 0.106E-02 0.513E-03
DAV: 14 -0.107449637174E+03 -0.27380E-03 -0.14538E-05 208 0.101E-02 0.245E-03
DAV: 15 -0.107449739984E+03 -0.10281E-03 -0.46636E-06 224 0.627E-03 0.166E-03
DAV: 16 -0.107449803211E+03 -0.63227E-04 -0.18818E-06 200 0.399E-03 0.951E-04
DAV: 17 -0.107449844004E+03 -0.40793E-04 -0.11741E-06 192 0.264E-03 0.644E-04
DAV: 18 -0.107449882221E+03 -0.38217E-04 -0.11390E-06 208 0.246E-03 0.317E-04
DAV: 19 -0.107449895473E+03 -0.13252E-04 -0.45441E-07 224 0.156E-03 0.362E-04
DAV: 20 -0.107449897877E+03 -0.24041E-05 -0.19927E-07 192 0.104E-03
7 F= -.10744990E+03 E0= -.10744840E+03 d E =-.640980E+00 mag= 2.0000
curvature: -0.41 expect dE=-0.947E+00 dE for cont linesearch -0.239E-04
trial: gam= 0.92830 g(F)= 0.230E+01 g(S)= 0.000E+00 ort =-0.149E-01 (trialstep = 0.472E+00)
search vector abs. value= 0.558E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107704136794E+03 -0.25424E+00 -0.91840E+01 232 0.387E+01 0.275E+00
DAV: 2 -0.107843285984E+03 -0.13915E+00 -0.24752E+00 236 0.549E+00 0.160E+00
DAV: 3 -0.107826142331E+03 0.17144E-01 -0.18520E-01 280 0.165E+00 0.910E-01
DAV: 4 -0.107841483277E+03 -0.15341E-01 -0.55531E-02 252 0.788E-01 0.467E-01
DAV: 5 -0.107854721160E+03 -0.13238E-01 -0.18046E-02 256 0.511E-01 0.226E-01
DAV: 6 -0.107864022251E+03 -0.93011E-02 -0.25481E-03 256 0.220E-01 0.979E-02
DAV: 7 -0.107868979246E+03 -0.49570E-02 -0.13664E-03 224 0.138E-01 0.644E-02
DAV: 8 -0.107872634971E+03 -0.36557E-02 -0.28426E-04 228 0.656E-02 0.327E-02
DAV: 9 -0.107875354397E+03 -0.27194E-02 -0.15954E-04 240 0.433E-02 0.157E-02
DAV: 10 -0.107877018429E+03 -0.16640E-02 -0.43300E-05 224 0.255E-02 0.106E-02
DAV: 11 -0.107878595124E+03 -0.15767E-02 -0.51241E-05 208 0.221E-02 0.776E-03
DAV: 12 -0.107879836233E+03 -0.12411E-02 -0.48943E-05 216 0.185E-02 0.579E-03
DAV: 13 -0.107880862775E+03 -0.10265E-02 -0.50765E-05 224 0.180E-02 0.359E-03
DAV: 14 -0.107881265858E+03 -0.40308E-03 -0.18209E-05 216 0.999E-03 0.256E-03
DAV: 15 -0.107881421911E+03 -0.15605E-03 -0.31421E-06 208 0.487E-03 0.165E-03
DAV: 16 -0.107881599053E+03 -0.17714E-03 -0.38515E-06 172 0.434E-03 0.119E-03
DAV: 17 -0.107881715039E+03 -0.11599E-03 -0.26115E-06 204 0.324E-03 0.886E-04
DAV: 18 -0.107881772531E+03 -0.57492E-04 -0.10231E-06 224 0.229E-03 0.465E-04
DAV: 19 -0.107881813122E+03 -0.40591E-04 -0.83694E-07 208 0.188E-03 0.324E-04
DAV: 20 -0.107881832061E+03 -0.18939E-04 -0.24590E-07 224 0.115E-03 0.238E-04
DAV: 21 -0.107881846188E+03 -0.14127E-04 -0.13445E-07 184 0.853E-04 0.166E-04
DAV: 22 -0.107881855826E+03 -0.96381E-05 -0.92595E-08 224 0.646E-04
8 F= -.10788186E+03 E0= -.10788454E+03 d E =-.431958E+00 mag= 2.0000
trial-energy change: -0.431958 1 .order -0.388933 -1.080836 0.302971
step: 0.3826(harm= 0.3690) dis= 0.05664 next Energy= -107.910373 (dE=-0.460E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107904529698E+03 -0.22684E-01 -0.33867E+00 212 0.746E+00 0.504E-01
DAV: 2 -0.107908341358E+03 -0.38117E-02 -0.83055E-02 248 0.100E+00 0.323E-01
DAV: 3 -0.107907817419E+03 0.52394E-03 -0.51555E-03 256 0.284E-01 0.198E-01
DAV: 4 -0.107908392612E+03 -0.57519E-03 -0.24553E-03 256 0.158E-01 0.119E-01
DAV: 5 -0.107909275918E+03 -0.88331E-03 -0.11281E-03 248 0.125E-01 0.713E-02
DAV: 6 -0.107909823226E+03 -0.54731E-03 -0.23633E-04 264 0.619E-02 0.368E-02
DAV: 7 -0.107910041952E+03 -0.21873E-03 -0.18427E-04 240 0.469E-02 0.143E-02
DAV: 8 -0.107910231669E+03 -0.18972E-03 -0.24553E-05 256 0.194E-02 0.896E-03
DAV: 9 -0.107910382259E+03 -0.15059E-03 -0.84056E-06 208 0.999E-03 0.338E-03
DAV: 10 -0.107910481944E+03 -0.99685E-04 -0.21343E-06 192 0.566E-03 0.209E-03
DAV: 11 -0.107910576100E+03 -0.94155E-04 -0.18113E-06 196 0.448E-03 0.136E-03
DAV: 12 -0.107910640073E+03 -0.63973E-04 -0.13373E-06 216 0.339E-03 0.103E-03
DAV: 13 -0.107910705080E+03 -0.65007E-04 -0.14749E-06 216 0.331E-03 0.659E-04
DAV: 14 -0.107910740870E+03 -0.35790E-04 -0.14575E-06 216 0.298E-03 0.355E-04
DAV: 15 -0.107910748585E+03 -0.77154E-05 -0.50905E-07 208 0.179E-03
9 F= -.10791075E+03 E0= -.10791585E+03 d E =-.460851E+00 mag= 2.0000
curvature: -0.44 expect dE=-0.719E+00 dE for cont linesearch -0.190E-05
trial: gam= 0.70370 g(F)= 0.163E+01 g(S)= 0.000E+00 ort =-0.490E-02 (trialstep = 0.454E+00)
search vector abs. value= 0.438E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108185978529E+03 -0.27524E+00 -0.55580E+01 208 0.299E+01 0.214E+00
DAV: 2 -0.108307739188E+03 -0.12176E+00 -0.16249E+00 252 0.446E+00 0.132E+00
DAV: 3 -0.108304762502E+03 0.29767E-02 -0.61009E-02 272 0.111E+00 0.792E-01
DAV: 4 -0.108305841273E+03 -0.10788E-02 -0.35573E-02 256 0.748E-01 0.355E-01
DAV: 5 -0.108310677325E+03 -0.48361E-02 -0.57832E-03 272 0.362E-01 0.163E-01
DAV: 6 -0.108314407794E+03 -0.37305E-02 -0.21406E-03 256 0.182E-01 0.764E-02
DAV: 7 -0.108316232085E+03 -0.18243E-02 -0.28195E-04 264 0.737E-02 0.427E-02
DAV: 8 -0.108318782116E+03 -0.25500E-02 -0.20626E-04 216 0.500E-02 0.256E-02
DAV: 9 -0.108319666756E+03 -0.88464E-03 -0.46395E-05 256 0.316E-02 0.143E-02
DAV: 10 -0.108320386011E+03 -0.71925E-03 -0.44397E-05 232 0.275E-02 0.908E-03
DAV: 11 -0.108321282541E+03 -0.89653E-03 -0.19022E-05 200 0.165E-02 0.566E-03
DAV: 12 -0.108321909696E+03 -0.62715E-03 -0.23588E-05 208 0.147E-02 0.363E-03
DAV: 13 -0.108322170609E+03 -0.26091E-03 -0.90206E-06 208 0.928E-03 0.304E-03
DAV: 14 -0.108322327469E+03 -0.15686E-03 -0.58705E-06 208 0.583E-03 0.223E-03
DAV: 15 -0.108322431622E+03 -0.10415E-03 -0.42427E-06 204 0.529E-03 0.965E-04
DAV: 16 -0.108322480964E+03 -0.49342E-04 -0.28479E-06 212 0.392E-03 0.921E-04
DAV: 17 -0.108322511522E+03 -0.30558E-04 -0.11569E-06 208 0.241E-03 0.692E-04
DAV: 18 -0.108322542158E+03 -0.30636E-04 -0.97509E-07 200 0.219E-03 0.277E-04
DAV: 19 -0.108322557992E+03 -0.15834E-04 -0.50115E-07 224 0.146E-03 0.257E-04
DAV: 20 -0.108322563865E+03 -0.58730E-05 -0.18188E-07 200 0.956E-04
10 F= -.10832256E+03 E0= -.10832450E+03 d E =-.411815E+00 mag= 2.0000
trial-energy change: -0.411815 1 .order -0.414491 -0.737417 -0.091566
step: 0.5208(harm= 0.5189) dis= 0.06921 next Energy= -108.329237 (dE=-0.418E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108326353260E+03 -0.37953E-02 -0.11975E+00 208 0.437E+00 0.312E-01
DAV: 2 -0.108328044937E+03 -0.16917E-02 -0.33201E-02 232 0.652E-01 0.190E-01
DAV: 3 -0.108328122968E+03 -0.78031E-04 -0.14207E-03 264 0.163E-01 0.114E-01
DAV: 4 -0.108328100388E+03 0.22580E-04 -0.10308E-03 252 0.127E-01 0.538E-02
DAV: 5 -0.108328335207E+03 -0.23482E-03 -0.14357E-04 272 0.574E-02 0.249E-02
DAV: 6 -0.108328519329E+03 -0.18412E-03 -0.79319E-05 264 0.354E-02 0.120E-02
DAV: 7 -0.108328608477E+03 -0.89148E-04 -0.85605E-06 232 0.131E-02 0.657E-03
DAV: 8 -0.108328751632E+03 -0.14316E-03 -0.91320E-06 176 0.107E-02 0.486E-03
DAV: 9 -0.108328823909E+03 -0.72276E-04 -0.22272E-06 224 0.637E-03 0.305E-03
DAV: 10 -0.108328880872E+03 -0.56963E-04 -0.18359E-06 200 0.577E-03 0.141E-03
DAV: 11 -0.108328949809E+03 -0.68938E-04 -0.14001E-06 208 0.425E-03 0.143E-03
DAV: 12 -0.108328994101E+03 -0.44291E-04 -0.94103E-07 208 0.295E-03 0.131E-03
DAV: 13 -0.108329016526E+03 -0.22425E-04 -0.65557E-07 216 0.222E-03 0.800E-04
DAV: 14 -0.108329026315E+03 -0.97885E-05 -0.36351E-07 224 0.170E-03
11 F= -.10832903E+03 E0= -.10833096E+03 d E =-.418278E+00 mag= 2.0000
curvature: -0.70 expect dE=-0.653E+00 dE for cont linesearch -0.116E-05
trial: gam= 0.56436 g(F)= 0.932E+00 g(S)= 0.000E+00 ort =-0.270E-02 (trialstep = 0.468E+00)
search vector abs. value= 0.232E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108518238367E+03 -0.18922E+00 -0.33034E+01 208 0.226E+01 0.174E+00
DAV: 2 -0.108590125290E+03 -0.71887E-01 -0.99501E-01 220 0.343E+00 0.958E-01
DAV: 3 -0.108582719017E+03 0.74063E-02 -0.35964E-02 264 0.754E-01 0.615E-01
DAV: 4 -0.108581262250E+03 0.14568E-02 -0.15686E-02 240 0.527E-01 0.293E-01
DAV: 5 -0.108584897123E+03 -0.36349E-02 -0.30270E-03 248 0.245E-01 0.117E-01
DAV: 6 -0.108587580417E+03 -0.26833E-02 -0.12397E-03 244 0.146E-01 0.546E-02
DAV: 7 -0.108589221938E+03 -0.16415E-02 -0.14990E-04 288 0.505E-02 0.299E-02
DAV: 8 -0.108591257578E+03 -0.20356E-02 -0.10947E-04 232 0.379E-02 0.159E-02
DAV: 9 -0.108592289108E+03 -0.10315E-02 -0.19732E-05 204 0.201E-02 0.835E-03
DAV: 10 -0.108593271900E+03 -0.98279E-03 -0.23352E-05 204 0.190E-02 0.559E-03
DAV: 11 -0.108594158489E+03 -0.88659E-03 -0.15076E-05 192 0.148E-02 0.435E-03
DAV: 12 -0.108594590243E+03 -0.43175E-03 -0.10776E-05 216 0.101E-02 0.266E-03
DAV: 13 -0.108594797439E+03 -0.20720E-03 -0.45909E-06 208 0.620E-03 0.168E-03
DAV: 14 -0.108594953660E+03 -0.15622E-03 -0.52968E-06 208 0.518E-03 0.147E-03
DAV: 15 -0.108594997845E+03 -0.44185E-04 -0.13885E-06 224 0.339E-03 0.850E-04
DAV: 16 -0.108595035834E+03 -0.37989E-04 -0.15759E-06 204 0.319E-03 0.618E-04
DAV: 17 -0.108595070278E+03 -0.34445E-04 -0.78072E-07 216 0.208E-03 0.435E-04
DAV: 18 -0.108595087970E+03 -0.17692E-04 -0.59108E-07 208 0.177E-03 0.234E-04
DAV: 19 -0.108595093908E+03 -0.59374E-05 -0.25667E-07 216 0.109E-03
12 F= -.10859509E+03 E0= -.10859703E+03 d E =-.266068E+00 mag= 2.0000
trial-energy change: -0.266068 1 .order -0.263349 -0.435304 -0.091395
step: 0.5850(harm= 0.5920) dis= 0.06225 next Energy= -108.606601 (dE=-0.278E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108602540527E+03 -0.74526E-02 -0.20667E+00 216 0.567E+00 0.413E-01
DAV: 2 -0.108606279273E+03 -0.37387E-02 -0.59553E-02 224 0.842E-01 0.232E-01
DAV: 3 -0.108605614567E+03 0.66471E-03 -0.22715E-03 272 0.188E-01 0.141E-01
DAV: 4 -0.108605436339E+03 0.17823E-03 -0.95658E-04 248 0.130E-01 0.617E-02
DAV: 5 -0.108605802904E+03 -0.36657E-03 -0.18757E-04 256 0.599E-02 0.275E-02
DAV: 6 -0.108606072114E+03 -0.26921E-03 -0.66320E-05 256 0.340E-02 0.138E-02
DAV: 7 -0.108606272438E+03 -0.20032E-03 -0.80877E-06 200 0.113E-02 0.808E-03
DAV: 8 -0.108606511484E+03 -0.23905E-03 -0.94795E-06 184 0.107E-02 0.382E-03
DAV: 9 -0.108606639743E+03 -0.12826E-03 -0.29431E-06 200 0.641E-03 0.219E-03
DAV: 10 -0.108606763111E+03 -0.12337E-03 -0.19290E-06 184 0.508E-03 0.143E-03
DAV: 11 -0.108606901134E+03 -0.13802E-03 -0.33528E-06 188 0.515E-03 0.127E-03
DAV: 12 -0.108606938611E+03 -0.37477E-04 -0.98167E-07 232 0.287E-03 0.963E-04
DAV: 13 -0.108606966342E+03 -0.27732E-04 -0.86255E-07 216 0.250E-03 0.512E-04
DAV: 14 -0.108606983565E+03 -0.17223E-04 -0.50966E-07 216 0.174E-03 0.479E-04
DAV: 15 -0.108606989542E+03 -0.59770E-05 -0.21291E-07 216 0.112E-03
13 F= -.10860699E+03 E0= -.10860892E+03 d E =-.277963E+00 mag= 2.0000
curvature: -0.74 expect dE=-0.488E+00 dE for cont linesearch -0.264E-04
trial: gam= 0.60871 g(F)= 0.662E+00 g(S)= 0.000E+00 ort = 0.912E-02 (trialstep = 0.491E+00)
search vector abs. value= 0.153E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108718584221E+03 -0.11160E+00 -0.24068E+01 208 0.195E+01 0.138E+00
DAV: 2 -0.108761126791E+03 -0.42543E-01 -0.60062E-01 248 0.272E+00 0.780E-01
DAV: 3 -0.108755700600E+03 0.54262E-02 -0.19438E-02 268 0.573E-01 0.452E-01
DAV: 4 -0.108755561431E+03 0.13917E-03 -0.11095E-02 244 0.427E-01 0.143E-01
DAV: 5 -0.108757543101E+03 -0.19817E-02 -0.18216E-03 252 0.179E-01 0.728E-02
DAV: 6 -0.108758155114E+03 -0.61201E-03 -0.42852E-04 244 0.843E-02 0.402E-02
DAV: 7 -0.108758538979E+03 -0.38386E-03 -0.59046E-05 248 0.317E-02 0.224E-02
DAV: 8 -0.108758918177E+03 -0.37920E-03 -0.49068E-05 232 0.273E-02 0.920E-03
DAV: 9 -0.108759128446E+03 -0.21027E-03 -0.72732E-06 216 0.111E-02 0.533E-03
DAV: 10 -0.108759352258E+03 -0.22381E-03 -0.58244E-06 176 0.876E-03 0.345E-03
DAV: 11 -0.108759547050E+03 -0.19479E-03 -0.49040E-06 200 0.642E-03 0.271E-03
DAV: 12 -0.108759737458E+03 -0.19041E-03 -0.62664E-06 172 0.632E-03 0.152E-03
DAV: 13 -0.108759826029E+03 -0.88571E-04 -0.39491E-06 220 0.468E-03 0.110E-03
DAV: 14 -0.108759860823E+03 -0.34794E-04 -0.14878E-06 208 0.306E-03 0.826E-04
DAV: 15 -0.108759895448E+03 -0.34626E-04 -0.11349E-06 204 0.235E-03 0.498E-04
DAV: 16 -0.108759912753E+03 -0.17304E-04 -0.46449E-07 208 0.170E-03 0.305E-04
DAV: 17 -0.108759921971E+03 -0.92183E-05 -0.32930E-07 216 0.127E-03
14 F= -.10875992E+03 E0= -.10876185E+03 d E =-.152932E+00 mag= 2.0000
trial-energy change: -0.152932 1 .order -0.151565 -0.328012 0.024882
step: 0.4573(harm= 0.4565) dis= 0.04257 next Energy= -108.760780 (dE=-0.154E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108760606384E+03 -0.69363E-03 -0.11490E-01 248 0.135E+00 0.924E-02
DAV: 2 -0.108760758184E+03 -0.15180E-03 -0.27242E-03 220 0.184E-01 0.535E-02
DAV: 3 -0.108760737118E+03 0.21067E-04 -0.10901E-04 260 0.406E-02 0.315E-02
DAV: 4 -0.108760729045E+03 0.80727E-05 -0.46383E-05 256 0.279E-02
15 F= -.10876073E+03 E0= -.10876266E+03 d E =-.153740E+00 mag= 2.0000
curvature: -0.52 expect dE=-0.286E+00 dE for cont linesearch -0.271E-06
trial: gam= 0.81910 g(F)= 0.545E+00 g(S)= 0.000E+00 ort = 0.891E-03 (trialstep = 0.472E+00)
search vector abs. value= 0.158E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108914795138E+03 -0.15406E+00 -0.22297E+01 208 0.189E+01 0.130E+00
DAV: 2 -0.108953875843E+03 -0.39081E-01 -0.55926E-01 240 0.266E+00 0.728E-01
DAV: 3 -0.108952165643E+03 0.17102E-02 -0.20412E-02 272 0.594E-01 0.438E-01
DAV: 4 -0.108950661426E+03 0.15042E-02 -0.88042E-03 256 0.402E-01 0.161E-01
DAV: 5 -0.108954368541E+03 -0.37071E-02 -0.21825E-03 248 0.199E-01 0.727E-02
DAV: 6 -0.108955907291E+03 -0.15387E-02 -0.34798E-04 248 0.744E-02 0.388E-02
DAV: 7 -0.108956806898E+03 -0.89961E-03 -0.54596E-05 256 0.309E-02 0.229E-02
DAV: 8 -0.108957802212E+03 -0.99531E-03 -0.39163E-05 236 0.246E-02 0.969E-03
DAV: 9 -0.108958212345E+03 -0.41013E-03 -0.11166E-05 232 0.139E-02 0.539E-03
DAV: 10 -0.108958676888E+03 -0.46454E-03 -0.72773E-06 200 0.979E-03 0.364E-03
DAV: 11 -0.108959039466E+03 -0.36258E-03 -0.63406E-06 216 0.738E-03 0.253E-03
DAV: 12 -0.108959309673E+03 -0.27021E-03 -0.59576E-06 192 0.613E-03 0.156E-03
DAV: 13 -0.108959494751E+03 -0.18508E-03 -0.44872E-06 200 0.475E-03 0.116E-03
DAV: 14 -0.108959592171E+03 -0.97421E-04 -0.23028E-06 216 0.359E-03 0.780E-04
DAV: 15 -0.108959658578E+03 -0.66407E-04 -0.15346E-06 216 0.278E-03 0.585E-04
DAV: 16 -0.108959701751E+03 -0.43173E-04 -0.80854E-07 216 0.217E-03 0.386E-04
DAV: 17 -0.108959728287E+03 -0.26536E-04 -0.42312E-07 208 0.156E-03 0.321E-04
DAV: 18 -0.108959749621E+03 -0.21334E-04 -0.30444E-07 224 0.129E-03 0.187E-04
DAV: 19 -0.108959757681E+03 -0.80594E-05 -0.11854E-07 216 0.812E-04
16 F= -.10895976E+03 E0= -.10896169E+03 d E =-.199029E+00 mag= 2.0000
trial-energy change: -0.199029 1 .order -0.197840 -0.257312 -0.138368
step: 0.9608(harm= 1.0205) dis= 0.08004 next Energy= -109.032803 (dE=-0.272E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108986277626E+03 -0.26528E-01 -0.24073E+01 208 0.197E+01 0.138E+00
DAV: 2 -0.109029549578E+03 -0.43272E-01 -0.61259E-01 236 0.279E+00 0.761E-01
DAV: 3 -0.109026702348E+03 0.28472E-02 -0.22515E-02 272 0.627E-01 0.454E-01
DAV: 4 -0.109024933337E+03 0.17690E-02 -0.97242E-03 248 0.424E-01 0.167E-01
DAV: 5 -0.109028900952E+03 -0.39676E-02 -0.24209E-03 248 0.209E-01 0.774E-02
DAV: 6 -0.109030624918E+03 -0.17240E-02 -0.40534E-04 248 0.796E-02 0.415E-02
DAV: 7 -0.109031652530E+03 -0.10276E-02 -0.58726E-05 248 0.325E-02 0.246E-02
DAV: 8 -0.109032792909E+03 -0.11404E-02 -0.45961E-05 244 0.259E-02 0.104E-02
DAV: 9 -0.109033266540E+03 -0.47363E-03 -0.11070E-05 216 0.142E-02 0.561E-03
DAV: 10 -0.109033811292E+03 -0.54475E-03 -0.85968E-06 200 0.105E-02 0.376E-03
DAV: 11 -0.109034195427E+03 -0.38413E-03 -0.67109E-06 216 0.756E-03 0.267E-03
DAV: 12 -0.109034512238E+03 -0.31681E-03 -0.74167E-06 192 0.681E-03 0.160E-03
DAV: 13 -0.109034704434E+03 -0.19220E-03 -0.48747E-06 200 0.520E-03 0.122E-03
DAV: 14 -0.109034812279E+03 -0.10785E-03 -0.26303E-06 200 0.415E-03 0.813E-04
DAV: 15 -0.109034886521E+03 -0.74241E-04 -0.17750E-06 208 0.315E-03 0.642E-04
DAV: 16 -0.109034929640E+03 -0.43119E-04 -0.85160E-07 216 0.237E-03 0.409E-04
DAV: 17 -0.109034960391E+03 -0.30751E-04 -0.51269E-07 216 0.177E-03 0.332E-04
DAV: 18 -0.109034983707E+03 -0.23316E-04 -0.33111E-07 216 0.142E-03 0.210E-04
DAV: 19 -0.109034991279E+03 -0.75717E-05 -0.13834E-07 224 0.885E-04
17 F= -.10903499E+03 E0= -.10903692E+03 d E =-.274262E+00 mag= 2.0000
curvature: -1.46 expect dE=-0.901E+00 dE for cont linesearch -0.695E-04
trial: gam= 1.15686 g(F)= 0.619E+00 g(S)= 0.000E+00 ort = 0.867E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.275E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109196499790E+03 -0.16152E+00 -0.14920E+01 208 0.151E+01 0.103E+00
DAV: 2 -0.109216977878E+03 -0.20478E-01 -0.33297E-01 236 0.202E+00 0.604E-01
DAV: 3 -0.109212244469E+03 0.47334E-02 -0.13375E-02 272 0.446E-01 0.358E-01
DAV: 4 -0.109210008680E+03 0.22358E-02 -0.53888E-03 248 0.306E-01 0.137E-01
DAV: 5 -0.109216276009E+03 -0.62673E-02 -0.14582E-03 256 0.149E-01 0.592E-02
DAV: 6 -0.109219394773E+03 -0.31188E-02 -0.15476E-04 280 0.454E-02 0.298E-02
DAV: 7 -0.109222034372E+03 -0.26396E-02 -0.63074E-05 232 0.269E-02 0.153E-02
DAV: 8 -0.109223787639E+03 -0.17533E-02 -0.29017E-05 208 0.172E-02 0.705E-03
DAV: 9 -0.109224809711E+03 -0.10221E-02 -0.12226E-05 208 0.121E-02 0.411E-03
DAV: 10 -0.109225446565E+03 -0.63685E-03 -0.45353E-06 200 0.627E-03 0.317E-03
DAV: 11 -0.109226272828E+03 -0.82626E-03 -0.10096E-05 204 0.767E-03 0.190E-03
DAV: 12 -0.109226782791E+03 -0.50996E-03 -0.73821E-06 184 0.618E-03 0.142E-03
DAV: 13 -0.109227037032E+03 -0.25424E-03 -0.40842E-06 208 0.516E-03 0.801E-04
DAV: 14 -0.109227153969E+03 -0.11694E-03 -0.17093E-06 208 0.373E-03 0.777E-04
DAV: 15 -0.109227222173E+03 -0.68203E-04 -0.76459E-07 200 0.273E-03 0.477E-04
DAV: 16 -0.109227274111E+03 -0.51939E-04 -0.44704E-07 200 0.218E-03 0.301E-04
DAV: 17 -0.109227316185E+03 -0.42073E-04 -0.30421E-07 216 0.170E-03 0.278E-04
DAV: 18 -0.109227335872E+03 -0.19687E-04 -0.11813E-07 224 0.972E-04 0.168E-04
DAV: 19 -0.109227347120E+03 -0.11248E-04 -0.81363E-08 216 0.824E-04 0.924E-05
DAV: 20 -0.109227356897E+03 -0.97772E-05 -0.39080E-08 224 0.519E-04
18 F= -.10922736E+03 E0= -.10922929E+03 d E =-.192366E+00 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.192366 1 .order -0.192105 -0.205376 -0.178834
step: 1.3066(harm= 2.5275) dis= 0.16450 next Energy= -109.829569 (dE=-0.795E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109294865157E+03 -0.67518E-01 -0.13283E+02 208 0.452E+01 0.345E+00
DAV: 2 -0.109570946982E+03 -0.27608E+00 -0.34708E+00 228 0.648E+00 0.194E+00
DAV: 3 -0.109545389010E+03 0.25558E-01 -0.12620E-01 288 0.136E+00 0.130E+00
DAV: 4 -0.109533633213E+03 0.11756E-01 -0.41937E-02 248 0.844E-01 0.565E-01
DAV: 5 -0.109554967311E+03 -0.21334E-01 -0.13894E-02 256 0.452E-01 0.202E-01
DAV: 6 -0.109566211208E+03 -0.11244E-01 -0.15076E-03 272 0.148E-01 0.904E-02
DAV: 7 -0.109574665760E+03 -0.84546E-02 -0.40477E-04 248 0.739E-02 0.467E-02
DAV: 8 -0.109581861183E+03 -0.71954E-02 -0.15221E-04 264 0.462E-02 0.211E-02
DAV: 9 -0.109586023335E+03 -0.41622E-02 -0.71738E-05 248 0.322E-02 0.115E-02
DAV: 10 -0.109588238239E+03 -0.22149E-02 -0.16080E-05 232 0.150E-02 0.835E-03
DAV: 11 -0.109591115688E+03 -0.28774E-02 -0.31848E-05 200 0.171E-02 0.564E-03
DAV: 12 -0.109593266326E+03 -0.21506E-02 -0.31438E-05 236 0.156E-02 0.375E-03
DAV: 13 -0.109594428981E+03 -0.11627E-02 -0.22062E-05 224 0.133E-02 0.229E-03
DAV: 14 -0.109594819085E+03 -0.39010E-03 -0.41773E-06 216 0.662E-03 0.216E-03
DAV: 15 -0.109595058020E+03 -0.23894E-03 -0.22157E-06 200 0.403E-03 0.128E-03
DAV: 16 -0.109595282203E+03 -0.22418E-03 -0.21860E-06 184 0.419E-03 0.868E-04
DAV: 17 -0.109595394349E+03 -0.11215E-03 -0.95034E-07 208 0.271E-03 0.721E-04
DAV: 18 -0.109595471433E+03 -0.77083E-04 -0.62736E-07 200 0.234E-03 0.355E-04
DAV: 19 -0.109595542673E+03 -0.71240E-04 -0.52524E-07 208 0.199E-03 0.355E-04
DAV: 20 -0.109595561991E+03 -0.19318E-04 -0.17779E-07 224 0.116E-03 0.203E-04
DAV: 21 -0.109595583785E+03 -0.21794E-04 -0.12709E-07 208 0.103E-03 0.180E-04
DAV: 22 -0.109595592592E+03 -0.88076E-05 -0.49746E-08 240 0.585E-04
19 F= -.10959559E+03 E0= -.10959753E+03 d E =-.560601E+00 mag= 2.0000
curvature: -3.82 expect dE=-0.508E+01 dE for cont linesearch -0.319E-01
trial: gam= 1.72575 g(F)= 0.133E+01 g(S)= 0.000E+00 ort = 0.152E+00 (trialstep = 0.143E+00)
search vector abs. value= 0.100E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109782243874E+03 -0.18666E+00 -0.10788E+01 208 0.127E+01 0.822E-01
DAV: 2 -0.109798854186E+03 -0.16610E-01 -0.23926E-01 248 0.169E+00 0.478E-01
DAV: 3 -0.109797688344E+03 0.11658E-02 -0.86233E-03 272 0.356E-01 0.289E-01
DAV: 4 -0.109797304984E+03 0.38336E-03 -0.46543E-03 264 0.281E-01 0.126E-01
DAV: 5 -0.109799191017E+03 -0.18860E-02 -0.83979E-04 256 0.115E-01 0.537E-02
DAV: 6 -0.109799925323E+03 -0.73431E-03 -0.22546E-04 264 0.628E-02 0.265E-02
DAV: 7 -0.109800619218E+03 -0.69390E-03 -0.49065E-05 256 0.257E-02 0.127E-02
DAV: 8 -0.109801146747E+03 -0.52753E-03 -0.13961E-05 216 0.141E-02 0.542E-03
DAV: 9 -0.109801478946E+03 -0.33220E-03 -0.52813E-06 224 0.765E-03 0.237E-03
DAV: 10 -0.109801687443E+03 -0.20850E-03 -0.19388E-06 216 0.434E-03 0.164E-03
DAV: 11 -0.109801916009E+03 -0.22857E-03 -0.21051E-06 216 0.384E-03 0.113E-03
DAV: 12 -0.109802101993E+03 -0.18598E-03 -0.17340E-06 224 0.316E-03 0.835E-04
DAV: 13 -0.109802240405E+03 -0.13841E-03 -0.16041E-06 208 0.329E-03 0.460E-04
DAV: 14 -0.109802304343E+03 -0.63939E-04 -0.91770E-07 232 0.249E-03 0.370E-04
DAV: 15 -0.109802331256E+03 -0.26913E-04 -0.39492E-07 224 0.166E-03 0.224E-04
DAV: 16 -0.109802355827E+03 -0.24570E-04 -0.24550E-07 224 0.130E-03 0.168E-04
DAV: 17 -0.109802368023E+03 -0.12197E-04 -0.99549E-08 232 0.791E-04 0.130E-04
DAV: 18 -0.109802374683E+03 -0.66600E-05 -0.56877E-08 224 0.651E-04
20 F= -.10980237E+03 E0= -.10980431E+03 d E =-.206782E+00 mag= 2.0000
trial-energy change: -0.206782 1 .order -0.205605 -0.227419 -0.183791
step: 0.5222(harm= 0.7461) dis= 0.14069 next Energy= -110.067632 (dE=-0.472E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109898614883E+03 -0.96247E-01 -0.75868E+01 220 0.336E+01 0.237E+00
DAV: 2 -0.110050982070E+03 -0.15237E+00 -0.19068E+00 256 0.476E+00 0.132E+00
DAV: 3 -0.110042150385E+03 0.88317E-02 -0.52029E-02 272 0.919E-01 0.853E-01
DAV: 4 -0.110039557921E+03 0.25925E-02 -0.31036E-02 236 0.734E-01 0.381E-01
DAV: 5 -0.110044831850E+03 -0.52739E-02 -0.62386E-03 256 0.302E-01 0.149E-01
DAV: 6 -0.110046330658E+03 -0.14988E-02 -0.19139E-03 256 0.191E-01 0.665E-02
DAV: 7 -0.110047703074E+03 -0.13724E-02 -0.32089E-04 240 0.682E-02 0.327E-02
DAV: 8 -0.110048732375E+03 -0.10293E-02 -0.94897E-05 256 0.388E-02 0.139E-02
DAV: 9 -0.110049313813E+03 -0.58144E-03 -0.14393E-05 224 0.151E-02 0.655E-03
DAV: 10 -0.110049771692E+03 -0.45788E-03 -0.66127E-06 208 0.868E-03 0.354E-03
DAV: 11 -0.110050119773E+03 -0.34808E-03 -0.33442E-06 208 0.556E-03 0.249E-03
DAV: 12 -0.110050500683E+03 -0.38091E-03 -0.46668E-06 192 0.536E-03 0.165E-03
DAV: 13 -0.110050809233E+03 -0.30855E-03 -0.62967E-06 208 0.599E-03 0.103E-03
DAV: 14 -0.110050942210E+03 -0.13298E-03 -0.27426E-06 192 0.432E-03 0.665E-04
DAV: 15 -0.110051003040E+03 -0.60830E-04 -0.14517E-06 208 0.310E-03 0.430E-04
DAV: 16 -0.110051038547E+03 -0.35507E-04 -0.59584E-07 216 0.194E-03 0.317E-04
DAV: 17 -0.110051066121E+03 -0.27574E-04 -0.35663E-07 208 0.152E-03 0.191E-04
DAV: 18 -0.110051080866E+03 -0.14744E-04 -0.15510E-07 224 0.102E-03 0.164E-04
DAV: 19 -0.110051089237E+03 -0.83712E-05 -0.84043E-08 224 0.683E-04
21 F= -.11005109E+03 E0= -.11005302E+03 d E =-.455497E+00 mag= 2.0000
curvature: -2.03 expect dE=-0.232E+01 dE for cont linesearch -0.219E-02
trial: gam= 0.45786 g(F)= 0.114E+01 g(S)= 0.000E+00 ort =-0.104E+00 (trialstep = 0.219E+00)
search vector abs. value= 0.315E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110241971609E+03 -0.19089E+00 -0.82855E+00 208 0.113E+01 0.664E-01
DAV: 2 -0.110255027339E+03 -0.13056E-01 -0.18910E-01 256 0.154E+00 0.455E-01
DAV: 3 -0.110253809288E+03 0.12181E-02 -0.10820E-02 264 0.431E-01 0.258E-01
DAV: 4 -0.110254304426E+03 -0.49514E-03 -0.40131E-03 244 0.249E-01 0.965E-02
DAV: 5 -0.110254657563E+03 -0.35314E-03 -0.65244E-04 232 0.101E-01 0.466E-02
DAV: 6 -0.110254858269E+03 -0.20071E-03 -0.12393E-04 272 0.449E-02 0.215E-02
DAV: 7 -0.110254907754E+03 -0.49484E-04 -0.13511E-05 208 0.169E-02 0.117E-02
DAV: 8 -0.110254944680E+03 -0.36926E-04 -0.85558E-06 216 0.115E-02 0.504E-03
DAV: 9 -0.110254969414E+03 -0.24734E-04 -0.28170E-06 232 0.656E-03 0.211E-03
DAV: 10 -0.110254997233E+03 -0.27819E-04 -0.12235E-06 224 0.415E-03 0.137E-03
DAV: 11 -0.110255031171E+03 -0.33939E-04 -0.12110E-06 216 0.357E-03 0.997E-04
DAV: 12 -0.110255062413E+03 -0.31242E-04 -0.12472E-06 224 0.315E-03 0.601E-04
DAV: 13 -0.110255080062E+03 -0.17648E-04 -0.94847E-07 208 0.249E-03 0.428E-04
DAV: 14 -0.110255088155E+03 -0.80931E-05 -0.41855E-07 216 0.168E-03
22 F= -.11025509E+03 E0= -.11025702E+03 d E =-.203999E+00 mag= 2.0000
trial-energy change: -0.203999 1 .order -0.203590 -0.239616 -0.167564
step: 0.6794(harm= 0.7281) dis= 0.13251 next Energy= -110.435100 (dE=-0.384E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110383567015E+03 -0.12849E+00 -0.36675E+01 208 0.237E+01 0.143E+00
DAV: 2 -0.110445665160E+03 -0.62098E-01 -0.85990E-01 280 0.328E+00 0.973E-01
DAV: 3 -0.110438053598E+03 0.76116E-02 -0.49119E-02 260 0.935E-01 0.553E-01
DAV: 4 -0.110439429286E+03 -0.13757E-02 -0.18474E-02 236 0.532E-01 0.211E-01
DAV: 5 -0.110440689826E+03 -0.12605E-02 -0.29128E-03 248 0.212E-01 0.101E-01
DAV: 6 -0.110441368982E+03 -0.67916E-03 -0.47196E-04 248 0.916E-02 0.469E-02
DAV: 7 -0.110441510895E+03 -0.14191E-03 -0.73539E-05 240 0.369E-02 0.249E-02
DAV: 8 -0.110441623805E+03 -0.11291E-03 -0.28330E-05 224 0.226E-02 0.108E-02
DAV: 9 -0.110441690366E+03 -0.66561E-04 -0.97847E-06 184 0.127E-02 0.434E-03
DAV: 10 -0.110441769471E+03 -0.79105E-04 -0.38593E-06 208 0.723E-03 0.289E-03
DAV: 11 -0.110441848622E+03 -0.79151E-04 -0.30554E-06 176 0.626E-03 0.205E-03
DAV: 12 -0.110441929593E+03 -0.80971E-04 -0.43954E-06 208 0.594E-03 0.144E-03
DAV: 13 -0.110441981362E+03 -0.51769E-04 -0.32889E-06 224 0.496E-03 0.903E-04
DAV: 14 -0.110442007086E+03 -0.25724E-04 -0.15624E-06 208 0.326E-03 0.683E-04
DAV: 15 -0.110442020755E+03 -0.13670E-04 -0.79547E-07 228 0.214E-03 0.444E-04
DAV: 16 -0.110442036105E+03 -0.15350E-04 -0.70935E-07 192 0.188E-03 0.334E-04
DAV: 17 -0.110442044233E+03 -0.81270E-05 -0.40587E-07 216 0.133E-03
23 F= -.11044204E+03 E0= -.11044398E+03 d E =-.390955E+00 mag= 2.0000
curvature: -1.04 expect dE=-0.786E+00 dE for cont linesearch -0.536E-03
trial: gam= 0.27087 g(F)= 0.757E+00 g(S)= 0.000E+00 ort = 0.403E-01 (trialstep = 0.311E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110596596838E+03 -0.15456E+00 -0.70689E+00 244 0.107E+01 0.734E-01
DAV: 2 -0.110609862603E+03 -0.13266E-01 -0.20069E-01 244 0.163E+00 0.443E-01
DAV: 3 -0.110608619435E+03 0.12432E-02 -0.81854E-03 256 0.403E-01 0.256E-01
DAV: 4 -0.110608686218E+03 -0.66783E-04 -0.54576E-03 244 0.292E-01 0.105E-01
DAV: 5 -0.110609421049E+03 -0.73483E-03 -0.81281E-04 256 0.121E-01 0.560E-02
DAV: 6 -0.110609691836E+03 -0.27079E-03 -0.28412E-04 232 0.626E-02 0.256E-02
DAV: 7 -0.110609816369E+03 -0.12453E-03 -0.36855E-05 248 0.289E-02 0.124E-02
DAV: 8 -0.110609941158E+03 -0.12479E-03 -0.15830E-05 176 0.170E-02 0.602E-03
DAV: 9 -0.110610041483E+03 -0.10033E-03 -0.45230E-06 200 0.101E-02 0.359E-03
DAV: 10 -0.110610154665E+03 -0.11318E-03 -0.45408E-06 168 0.993E-03 0.215E-03
DAV: 11 -0.110610223073E+03 -0.68408E-04 -0.34155E-06 192 0.698E-03 0.177E-03
DAV: 12 -0.110610299102E+03 -0.76030E-04 -0.34091E-06 176 0.664E-03 0.137E-03
DAV: 13 -0.110610336607E+03 -0.37505E-04 -0.26356E-06 196 0.529E-03 0.932E-04
DAV: 14 -0.110610349866E+03 -0.13259E-04 -0.11260E-06 232 0.330E-03 0.535E-04
DAV: 15 -0.110610361647E+03 -0.11781E-04 -0.65038E-07 188 0.200E-03 0.443E-04
DAV: 16 -0.110610375039E+03 -0.13392E-04 -0.56244E-07 196 0.170E-03 0.282E-04
DAV: 17 -0.110610380234E+03 -0.51954E-05 -0.26429E-07 208 0.117E-03
24 F= -.11061038E+03 E0= -.11061231E+03 d E =-.168336E+00 mag= 2.0000
trial-energy change: -0.168336 1 .order -0.168081 -0.238902 -0.097259
step: 0.5246(harm= 0.5246) dis= 0.05833 next Energy= -110.643516 (dE=-0.201E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110636698562E+03 -0.26324E-01 -0.33324E+00 248 0.737E+00 0.508E-01
DAV: 2 -0.110642753119E+03 -0.60546E-02 -0.95003E-02 228 0.113E+00 0.306E-01
DAV: 3 -0.110642183530E+03 0.56959E-03 -0.41075E-03 272 0.281E-01 0.178E-01
DAV: 4 -0.110642187973E+03 -0.44431E-05 -0.26670E-03 244 0.205E-01 0.725E-02
DAV: 5 -0.110642592005E+03 -0.40403E-03 -0.39837E-04 256 0.853E-02 0.390E-02
DAV: 6 -0.110642750871E+03 -0.15887E-03 -0.14849E-04 232 0.454E-02 0.185E-02
DAV: 7 -0.110642825846E+03 -0.74975E-04 -0.16692E-05 192 0.206E-02 0.915E-03
DAV: 8 -0.110642903673E+03 -0.77827E-04 -0.14056E-05 188 0.152E-02 0.441E-03
DAV: 9 -0.110642954639E+03 -0.50966E-04 -0.26443E-06 208 0.741E-03 0.277E-03
DAV: 10 -0.110643031117E+03 -0.76478E-04 -0.27925E-06 168 0.736E-03 0.166E-03
DAV: 11 -0.110643067305E+03 -0.36188E-04 -0.13599E-06 216 0.456E-03 0.133E-03
DAV: 12 -0.110643108918E+03 -0.41613E-04 -0.15987E-06 176 0.471E-03 0.107E-03
DAV: 13 -0.110643137931E+03 -0.29013E-04 -0.13540E-06 196 0.398E-03 0.834E-04
DAV: 14 -0.110643148318E+03 -0.10387E-04 -0.70135E-07 224 0.270E-03 0.398E-04
DAV: 15 -0.110643154576E+03 -0.62583E-05 -0.37865E-07 200 0.157E-03
25 F= -.11064315E+03 E0= -.11064509E+03 d E =-.201110E+00 mag= 2.0000
curvature: -0.34 expect dE=-0.101E+00 dE for cont linesearch -0.107E-04
trial: gam= 0.41049 g(F)= 0.292E+00 g(S)= 0.000E+00 ort =-0.560E-02 (trialstep = 0.354E+00)
search vector abs. value= 0.458E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110720918322E+03 -0.77770E-01 -0.28807E+00 224 0.666E+00 0.426E-01
DAV: 2 -0.110725135819E+03 -0.42175E-02 -0.67270E-02 224 0.927E-01 0.268E-01
DAV: 3 -0.110725464445E+03 -0.32863E-03 -0.30113E-03 252 0.224E-01 0.157E-01
DAV: 4 -0.110725364780E+03 0.99665E-04 -0.13881E-03 256 0.150E-01 0.627E-02
DAV: 5 -0.110725963102E+03 -0.59832E-03 -0.27525E-04 256 0.711E-02 0.285E-02
DAV: 6 -0.110726170463E+03 -0.20736E-03 -0.55793E-05 232 0.276E-02 0.132E-02
DAV: 7 -0.110726291658E+03 -0.12119E-03 -0.71189E-06 208 0.120E-02 0.694E-03
DAV: 8 -0.110726417256E+03 -0.12560E-03 -0.49132E-06 184 0.810E-03 0.336E-03
DAV: 9 -0.110726501664E+03 -0.84409E-04 -0.23987E-06 184 0.541E-03 0.163E-03
DAV: 10 -0.110726567082E+03 -0.65417E-04 -0.13684E-06 176 0.395E-03 0.114E-03
DAV: 11 -0.110726642491E+03 -0.75410E-04 -0.17547E-06 176 0.373E-03 0.833E-04
DAV: 12 -0.110726691145E+03 -0.48654E-04 -0.13483E-06 200 0.303E-03 0.548E-04
DAV: 13 -0.110726716833E+03 -0.25688E-04 -0.82662E-07 208 0.227E-03 0.350E-04
DAV: 14 -0.110726729461E+03 -0.12628E-04 -0.62865E-07 188 0.178E-03 0.229E-04
DAV: 15 -0.110726734426E+03 -0.49642E-05 -0.23853E-07 216 0.110E-03
26 F= -.11072673E+03 E0= -.11072867E+03 d E =-.835798E-01 mag= 2.0000
trial-energy change: -0.083580 1 .order -0.083520 -0.102592 -0.064448
step: 0.9514(harm= 0.9514) dis= 0.06711 next Energy= -110.781121 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110762081864E+03 -0.35352E-01 -0.82599E+00 212 0.113E+01 0.719E-01
DAV: 2 -0.110775645382E+03 -0.13564E-01 -0.19629E-01 216 0.158E+00 0.453E-01
DAV: 3 -0.110776294948E+03 -0.64957E-03 -0.85748E-03 256 0.377E-01 0.265E-01
DAV: 4 -0.110775854467E+03 0.44048E-03 -0.39233E-03 256 0.251E-01 0.105E-01
DAV: 5 -0.110777290822E+03 -0.14364E-02 -0.78469E-04 256 0.117E-01 0.473E-02
DAV: 6 -0.110777764612E+03 -0.47379E-03 -0.14827E-04 240 0.448E-02 0.222E-02
DAV: 7 -0.110778061922E+03 -0.29731E-03 -0.21628E-05 224 0.200E-02 0.120E-02
DAV: 8 -0.110778357777E+03 -0.29586E-03 -0.11811E-05 192 0.128E-02 0.584E-03
DAV: 9 -0.110778569685E+03 -0.21191E-03 -0.72745E-06 184 0.912E-03 0.274E-03
DAV: 10 -0.110778708970E+03 -0.13929E-03 -0.30931E-06 160 0.594E-03 0.200E-03
DAV: 11 -0.110778895681E+03 -0.18671E-03 -0.55881E-06 184 0.654E-03 0.131E-03
DAV: 12 -0.110778997404E+03 -0.10172E-03 -0.37935E-06 184 0.500E-03 0.931E-04
DAV: 13 -0.110779046589E+03 -0.49185E-04 -0.20944E-06 208 0.357E-03 0.568E-04
DAV: 14 -0.110779073129E+03 -0.26540E-04 -0.14422E-06 192 0.271E-03 0.378E-04
DAV: 15 -0.110779082926E+03 -0.97971E-05 -0.55973E-07 216 0.170E-03
27 F= -.11077908E+03 E0= -.11078102E+03 d E =-.135928E+00 mag= 2.0000
curvature: -0.75 expect dE=-0.266E+00 dE for cont linesearch -0.108E-03
trial: gam= 1.21234 g(F)= 0.354E+00 g(S)= 0.000E+00 ort =-0.811E-02 (trialstep = 0.215E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110837320446E+03 -0.58247E-01 -0.22164E+00 216 0.575E+00 0.359E-01
DAV: 2 -0.110840506268E+03 -0.31858E-02 -0.52061E-02 224 0.799E-01 0.225E-01
DAV: 3 -0.110841123963E+03 -0.61769E-03 -0.22990E-03 272 0.192E-01 0.134E-01
DAV: 4 -0.110841348553E+03 -0.22459E-03 -0.72009E-04 236 0.121E-01 0.521E-02
DAV: 5 -0.110841753628E+03 -0.40508E-03 -0.23223E-04 256 0.594E-02 0.256E-02
DAV: 6 -0.110841812785E+03 -0.59156E-04 -0.21152E-05 240 0.221E-02 0.126E-02
DAV: 7 -0.110841869545E+03 -0.56761E-04 -0.20124E-05 232 0.192E-02 0.705E-03
DAV: 8 -0.110841883493E+03 -0.13948E-04 -0.37383E-06 216 0.898E-03 0.446E-03
DAV: 9 -0.110841903644E+03 -0.20151E-04 -0.40312E-06 188 0.841E-03 0.156E-03
DAV: 10 -0.110841922295E+03 -0.18651E-04 -0.90120E-07 224 0.369E-03 0.109E-03
DAV: 11 -0.110841942880E+03 -0.20585E-04 -0.48940E-07 192 0.225E-03 0.666E-04
DAV: 12 -0.110841966860E+03 -0.23980E-04 -0.43792E-07 208 0.190E-03 0.484E-04
DAV: 13 -0.110841992099E+03 -0.25238E-04 -0.48737E-07 196 0.192E-03 0.298E-04
DAV: 14 -0.110842011023E+03 -0.18924E-04 -0.42531E-07 200 0.163E-03 0.191E-04
DAV: 15 -0.110842019645E+03 -0.86217E-05 -0.14696E-07 216 0.962E-04
28 F= -.11084202E+03 E0= -.11084395E+03 d E =-.629367E-01 mag= 2.0000
trial-energy change: -0.062937 1 .order -0.063052 -0.073991 -0.052113
step: 0.7278(harm= 0.7278) dis= 0.07668 next Energy= -110.904199 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110878092606E+03 -0.36082E-01 -0.12581E+01 208 0.137E+01 0.861E-01
DAV: 2 -0.110898836650E+03 -0.20744E-01 -0.29561E-01 232 0.190E+00 0.534E-01
DAV: 3 -0.110901208246E+03 -0.23716E-02 -0.10948E-02 272 0.425E-01 0.319E-01
DAV: 4 -0.110901909317E+03 -0.70107E-03 -0.40799E-03 220 0.279E-01 0.133E-01
DAV: 5 -0.110903700474E+03 -0.17912E-02 -0.12004E-03 256 0.134E-01 0.600E-02
DAV: 6 -0.110903911588E+03 -0.21111E-03 -0.12066E-04 264 0.500E-02 0.292E-02
DAV: 7 -0.110904134256E+03 -0.22267E-03 -0.80606E-05 224 0.385E-02 0.149E-02
DAV: 8 -0.110904219513E+03 -0.85256E-04 -0.16975E-05 248 0.192E-02 0.819E-03
DAV: 9 -0.110904305062E+03 -0.85549E-04 -0.14992E-05 192 0.152E-02 0.359E-03
DAV: 10 -0.110904369803E+03 -0.64741E-04 -0.24610E-06 196 0.672E-03 0.232E-03
DAV: 11 -0.110904460102E+03 -0.90298E-04 -0.28267E-06 184 0.562E-03 0.161E-03
DAV: 12 -0.110904542919E+03 -0.82818E-04 -0.21691E-06 200 0.432E-03 0.116E-03
DAV: 13 -0.110904614066E+03 -0.71146E-04 -0.20191E-06 200 0.412E-03 0.687E-04
DAV: 14 -0.110904668292E+03 -0.54226E-04 -0.14479E-06 196 0.322E-03 0.606E-04
DAV: 15 -0.110904696419E+03 -0.28127E-04 -0.60729E-07 216 0.197E-03 0.421E-04
DAV: 16 -0.110904717435E+03 -0.21016E-04 -0.39194E-07 192 0.149E-03 0.225E-04
DAV: 17 -0.110904733810E+03 -0.16374E-04 -0.27630E-07 200 0.114E-03 0.272E-04
DAV: 18 -0.110904739990E+03 -0.61807E-05 -0.10865E-07 216 0.761E-04
29 F= -.11090474E+03 E0= -.11090667E+03 d E =-.125657E+00 mag= 2.0000
curvature: -1.07 expect dE=-0.139E+00 dE for cont linesearch -0.169E-04
trial: gam= 0.26494 g(F)= 0.130E+00 g(S)= 0.000E+00 ort = 0.400E-02 (trialstep = 0.318E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110932360113E+03 -0.27626E-01 -0.10416E+00 232 0.401E+00 0.290E-01
DAV: 2 -0.110934031370E+03 -0.16713E-02 -0.27724E-02 228 0.598E-01 0.183E-01
DAV: 3 -0.110933994109E+03 0.37261E-04 -0.13523E-03 272 0.148E-01 0.104E-01
DAV: 4 -0.110933988484E+03 0.56251E-05 -0.64299E-04 232 0.106E-01 0.359E-02
DAV: 5 -0.110934184864E+03 -0.19638E-03 -0.13604E-04 248 0.497E-02 0.200E-02
DAV: 6 -0.110934225263E+03 -0.40399E-04 -0.15227E-05 192 0.185E-02 0.962E-03
DAV: 7 -0.110934240001E+03 -0.14739E-04 -0.68042E-06 172 0.115E-02 0.495E-03
DAV: 8 -0.110934241855E+03 -0.18542E-05 -0.25337E-06 208 0.675E-03
30 F= -.11093424E+03 E0= -.11093617E+03 d E =-.295019E-01 mag= 2.0000
trial-energy change: -0.029502 1 .order -0.029533 -0.041772 -0.017295
step: 0.5423(harm= 0.5423) dis= 0.02053 next Energy= -110.940384 (dE=-0.356E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110939290318E+03 -0.50503E-02 -0.52172E-01 216 0.284E+00 0.207E-01
DAV: 2 -0.110940117027E+03 -0.82671E-03 -0.14002E-02 224 0.425E-01 0.131E-01
DAV: 3 -0.110940101614E+03 0.15413E-04 -0.68173E-04 252 0.105E-01 0.742E-02
DAV: 4 -0.110940102396E+03 -0.78245E-06 -0.32277E-04 216 0.760E-02 0.255E-02
DAV: 5 -0.110940213698E+03 -0.11130E-03 -0.68697E-05 224 0.358E-02 0.143E-02
DAV: 6 -0.110940240161E+03 -0.26463E-04 -0.81355E-06 180 0.137E-02 0.706E-03
DAV: 7 -0.110940254810E+03 -0.14649E-04 -0.38522E-06 176 0.880E-03 0.365E-03
DAV: 8 -0.110940260808E+03 -0.59982E-05 -0.15382E-06 208 0.529E-03
31 F= -.11094026E+03 E0= -.11094219E+03 d E =-.355208E-01 mag= 2.0000
curvature: -0.42 expect dE=-0.288E-01 dE for cont linesearch -0.104E-05
trial: gam= 0.55536 g(F)= 0.687E-01 g(S)= 0.000E+00 ort =-0.710E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.131E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110958574168E+03 -0.18319E-01 -0.81852E-01 220 0.364E+00 0.246E-01
DAV: 2 -0.110960081238E+03 -0.15071E-02 -0.19023E-02 212 0.497E-01 0.141E-01
DAV: 3 -0.110960208477E+03 -0.12724E-03 -0.75051E-04 248 0.114E-01 0.818E-02
DAV: 4 -0.110960177140E+03 0.31338E-04 -0.47802E-04 244 0.898E-02 0.305E-02
DAV: 5 -0.110960401619E+03 -0.22448E-03 -0.85695E-05 264 0.402E-02 0.170E-02
DAV: 6 -0.110960465862E+03 -0.64243E-04 -0.27828E-05 236 0.185E-02 0.796E-03
DAV: 7 -0.110960495526E+03 -0.29664E-04 -0.22881E-06 208 0.759E-03 0.396E-03
DAV: 8 -0.110960530982E+03 -0.35456E-04 -0.24565E-06 192 0.669E-03 0.213E-03
DAV: 9 -0.110960552546E+03 -0.21564E-04 -0.55563E-07 232 0.303E-03 0.126E-03
DAV: 10 -0.110960575006E+03 -0.22460E-04 -0.50386E-07 192 0.255E-03 0.556E-04
DAV: 11 -0.110960595244E+03 -0.20238E-04 -0.29831E-07 208 0.169E-03 0.597E-04
DAV: 12 -0.110960613805E+03 -0.18561E-04 -0.29631E-07 192 0.157E-03 0.394E-04
DAV: 13 -0.110960626936E+03 -0.13131E-04 -0.31770E-07 208 0.151E-03 0.238E-04
DAV: 14 -0.110960631232E+03 -0.42958E-05 -0.14413E-07 216 0.983E-04
32 F= -.11096063E+03 E0= -.11096256E+03 d E =-.203704E-01 mag= 2.0000
trial-energy change: -0.020370 1 .order -0.020210 -0.024773 -0.015648
step: 0.8603(harm= 0.9845) dis= 0.02930 next Energy= -110.971780 (dE=-0.315E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110969934557E+03 -0.93076E-02 -0.15445E+00 216 0.500E+00 0.337E-01
DAV: 2 -0.110972638526E+03 -0.27040E-02 -0.35772E-02 216 0.682E-01 0.193E-01
DAV: 3 -0.110972804344E+03 -0.16582E-03 -0.13999E-03 252 0.155E-01 0.112E-01
DAV: 4 -0.110972762457E+03 0.41887E-04 -0.88354E-04 240 0.123E-01 0.413E-02
DAV: 5 -0.110973139655E+03 -0.37720E-03 -0.15961E-04 264 0.548E-02 0.231E-02
DAV: 6 -0.110973242223E+03 -0.10257E-03 -0.50455E-05 256 0.250E-02 0.109E-02
DAV: 7 -0.110973288807E+03 -0.46584E-04 -0.37489E-06 208 0.972E-03 0.544E-03
DAV: 8 -0.110973344072E+03 -0.55265E-04 -0.42791E-06 188 0.864E-03 0.281E-03
DAV: 9 -0.110973376188E+03 -0.32117E-04 -0.90342E-07 216 0.390E-03 0.161E-03
DAV: 10 -0.110973407979E+03 -0.31790E-04 -0.69014E-07 180 0.308E-03 0.688E-04
DAV: 11 -0.110973437201E+03 -0.29223E-04 -0.41229E-07 208 0.196E-03 0.694E-04
DAV: 12 -0.110973465519E+03 -0.28318E-04 -0.43964E-07 188 0.168E-03 0.482E-04
DAV: 13 -0.110973487972E+03 -0.22453E-04 -0.48485E-07 200 0.168E-03 0.285E-04
DAV: 14 -0.110973496016E+03 -0.80433E-05 -0.19538E-07 224 0.112E-03
33 F= -.11097350E+03 E0= -.11097543E+03 d E =-.332352E-01 mag= 2.0000
curvature: -0.90 expect dE=-0.355E-01 dE for cont linesearch -0.442E-03
ZBRENT: extrapolating
opt : 0.9734 next Energy= -110.973948 (dE=-0.337E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110973697036E+03 -0.20906E-03 -0.79995E-02 216 0.114E+00 0.767E-02
DAV: 2 -0.110973905823E+03 -0.20879E-03 -0.18592E-03 212 0.155E-01 0.440E-02
DAV: 3 -0.110973929743E+03 -0.23921E-04 -0.72154E-05 224 0.354E-02 0.255E-02
DAV: 4 -0.110973912363E+03 0.17381E-04 -0.46394E-05 256 0.281E-02 0.940E-03
DAV: 5 -0.110973941297E+03 -0.28934E-04 -0.79912E-06 216 0.127E-02 0.526E-03
DAV: 6 -0.110973951465E+03 -0.10168E-04 -0.33624E-06 200 0.681E-03 0.240E-03
DAV: 7 -0.110973956907E+03 -0.54419E-05 -0.65382E-07 200 0.329E-03
34 F= -.11097396E+03 E0= -.11097589E+03 d E =-.336961E-01 mag= 2.0000
curvature: -0.92 expect dE=-0.454E-01 dE for cont linesearch -0.125E-06
trial: gam= 0.70321 g(F)= 0.491E-01 g(S)= 0.000E+00 ort =-0.133E-03 (trialstep = 0.485E+00)
search vector abs. value= 0.113E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110988467411E+03 -0.14516E-01 -0.84905E-01 208 0.365E+00 0.269E-01
DAV: 2 -0.110989958162E+03 -0.14908E-02 -0.17370E-02 224 0.491E-01 0.165E-01
DAV: 3 -0.110990165397E+03 -0.20723E-03 -0.16758E-03 236 0.142E-01 0.874E-02
DAV: 4 -0.110990228583E+03 -0.63186E-04 -0.25754E-04 248 0.677E-02 0.356E-02
DAV: 5 -0.110990407709E+03 -0.17913E-03 -0.67221E-05 232 0.345E-02 0.136E-02
DAV: 6 -0.110990510998E+03 -0.10329E-03 -0.12502E-05 192 0.171E-02 0.659E-03
DAV: 7 -0.110990523692E+03 -0.12694E-04 -0.29522E-06 200 0.783E-03 0.392E-03
DAV: 8 -0.110990534679E+03 -0.10987E-04 -0.13397E-06 196 0.502E-03 0.203E-03
DAV: 9 -0.110990547406E+03 -0.12728E-04 -0.89894E-07 200 0.382E-03 0.955E-04
DAV: 10 -0.110990555690E+03 -0.82841E-05 -0.42126E-07 192 0.257E-03
35 F= -.11099056E+03 E0= -.11099249E+03 d E =-.165988E-01 mag= 2.0000
trial-energy change: -0.016599 1 .order -0.016524 -0.023759 -0.009289
step: 0.7812(harm= 0.7960) dis= 0.02505 next Energy= -110.993412 (dE=-0.195E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110992578275E+03 -0.20309E-02 -0.31768E-01 224 0.224E+00 0.165E-01
DAV: 2 -0.110993273806E+03 -0.69553E-03 -0.64953E-03 212 0.301E-01 0.101E-01
DAV: 3 -0.110993391198E+03 -0.11739E-03 -0.63320E-04 228 0.872E-02 0.535E-02
DAV: 4 -0.110993419978E+03 -0.28781E-04 -0.97435E-05 220 0.418E-02 0.218E-02
DAV: 5 -0.110993501093E+03 -0.81114E-04 -0.24841E-05 200 0.212E-02 0.838E-03
DAV: 6 -0.110993554956E+03 -0.53863E-04 -0.49557E-06 192 0.108E-02 0.404E-03
DAV: 7 -0.110993561067E+03 -0.61112E-05 -0.11294E-06 184 0.494E-03
36 F= -.11099356E+03 E0= -.11099549E+03 d E =-.196042E-01 mag= 2.0000
curvature: -0.92 expect dE=-0.264E-01 dE for cont linesearch -0.534E-05
trial: gam= 0.57189 g(F)= 0.287E-01 g(S)= 0.000E+00 ort = 0.812E-03 (trialstep = 0.544E+00)
search vector abs. value= 0.668E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111000365690E+03 -0.68107E-02 -0.90008E-01 212 0.379E+00 0.285E-01
DAV: 2 -0.111002426073E+03 -0.20604E-02 -0.22778E-02 216 0.548E-01 0.164E-01
DAV: 3 -0.111002529779E+03 -0.10371E-03 -0.13424E-03 252 0.143E-01 0.896E-02
DAV: 4 -0.111002413590E+03 0.11619E-03 -0.41210E-04 236 0.850E-02 0.343E-02
DAV: 5 -0.111002747102E+03 -0.33351E-03 -0.79620E-05 240 0.408E-02 0.175E-02
DAV: 6 -0.111002909604E+03 -0.16250E-03 -0.18584E-05 188 0.205E-02 0.840E-03
DAV: 7 -0.111002964754E+03 -0.55150E-04 -0.45814E-06 208 0.913E-03 0.490E-03
DAV: 8 -0.111003017332E+03 -0.52577E-04 -0.19801E-06 184 0.567E-03 0.277E-03
DAV: 9 -0.111003087398E+03 -0.70067E-04 -0.17785E-06 180 0.526E-03 0.139E-03
DAV: 10 -0.111003121989E+03 -0.34590E-04 -0.89079E-07 216 0.415E-03 0.997E-04
DAV: 11 -0.111003165183E+03 -0.43195E-04 -0.12605E-06 184 0.493E-03 0.749E-04
DAV: 12 -0.111003181438E+03 -0.16254E-04 -0.82653E-07 216 0.289E-03 0.655E-04
DAV: 13 -0.111003184850E+03 -0.34118E-05 -0.40357E-07 208 0.189E-03
37 F= -.11100318E+03 E0= -.11100512E+03 d E =-.962378E-02 mag= 2.0000
trial-energy change: -0.009624 1 .order -0.009645 -0.015883 -0.003406
step: 0.6926(harm= 0.6926) dis= 0.01543 next Energy= -111.003671 (dE=-0.101E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111003262457E+03 -0.81019E-04 -0.67014E-02 232 0.103E+00 0.776E-02
DAV: 2 -0.111003542701E+03 -0.28024E-03 -0.16957E-03 220 0.150E-01 0.447E-02
DAV: 3 -0.111003575317E+03 -0.32616E-04 -0.99850E-05 228 0.390E-02 0.245E-02
DAV: 4 -0.111003545478E+03 0.29839E-04 -0.30895E-05 248 0.234E-02 0.941E-03
DAV: 5 -0.111003589068E+03 -0.43590E-04 -0.55600E-06 200 0.113E-02 0.476E-03
DAV: 6 -0.111003611432E+03 -0.22363E-04 -0.18415E-06 196 0.613E-03 0.224E-03
DAV: 7 -0.111003618707E+03 -0.72755E-05 -0.46760E-07 208 0.280E-03
38 F= -.11100362E+03 E0= -.11100555E+03 d E =-.100576E-01 mag= 2.0000
curvature: -0.79 expect dE=-0.186E-01 dE for cont linesearch -0.136E-07
trial: gam= 0.84982 g(F)= 0.235E-01 g(S)= 0.000E+00 ort = 0.339E-04 (trialstep = 0.534E+00)
search vector abs. value= 0.718E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111010136424E+03 -0.65250E-02 -0.93384E-01 216 0.390E+00 0.270E-01
DAV: 2 -0.111012216984E+03 -0.20806E-02 -0.18949E-02 224 0.498E-01 0.155E-01
DAV: 3 -0.111012889584E+03 -0.67260E-03 -0.86033E-04 240 0.123E-01 0.883E-02
DAV: 4 -0.111012758913E+03 0.13067E-03 -0.42990E-04 240 0.882E-02 0.360E-02
DAV: 5 -0.111013290038E+03 -0.53113E-03 -0.73745E-05 232 0.410E-02 0.156E-02
DAV: 6 -0.111013305533E+03 -0.15495E-04 -0.24060E-05 200 0.195E-02 0.791E-03
DAV: 7 -0.111013335536E+03 -0.30003E-04 -0.29362E-06 216 0.744E-03 0.441E-03
DAV: 8 -0.111013355980E+03 -0.20444E-04 -0.25714E-06 192 0.636E-03 0.191E-03
DAV: 9 -0.111013372556E+03 -0.16576E-04 -0.59871E-07 232 0.363E-03 0.104E-03
DAV: 10 -0.111013384325E+03 -0.11769E-04 -0.35284E-07 208 0.258E-03 0.620E-04
DAV: 11 -0.111013397104E+03 -0.12779E-04 -0.21358E-07 200 0.164E-03 0.497E-04
DAV: 12 -0.111013411154E+03 -0.14049E-04 -0.32473E-07 192 0.171E-03 0.270E-04
DAV: 13 -0.111013417252E+03 -0.60983E-05 -0.17356E-07 232 0.120E-03
39 F= -.11101342E+03 E0= -.11101535E+03 d E =-.979854E-02 mag= 2.0000
trial-energy change: -0.009799 1 .order -0.009746 -0.012557 -0.006936
step: 1.1236(harm= 1.1926) dis= 0.02204 next Energy= -111.017319 (dE=-0.137E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111013834100E+03 -0.42295E-03 -0.11397E+00 220 0.430E+00 0.297E-01
DAV: 2 -0.111016231497E+03 -0.23974E-02 -0.23165E-02 224 0.551E-01 0.171E-01
DAV: 3 -0.111016990650E+03 -0.75915E-03 -0.10597E-03 236 0.135E-01 0.974E-02
DAV: 4 -0.111016844138E+03 0.14651E-03 -0.50264E-04 236 0.957E-02 0.390E-02
DAV: 5 -0.111017452370E+03 -0.60823E-03 -0.87971E-05 220 0.447E-02 0.169E-02
DAV: 6 -0.111017481050E+03 -0.28680E-04 -0.28066E-05 220 0.209E-02 0.884E-03
DAV: 7 -0.111017515592E+03 -0.34541E-04 -0.28700E-06 216 0.750E-03 0.494E-03
DAV: 8 -0.111017543232E+03 -0.27641E-04 -0.33426E-06 184 0.725E-03 0.218E-03
DAV: 9 -0.111017561874E+03 -0.18641E-04 -0.76293E-07 232 0.415E-03 0.123E-03
DAV: 10 -0.111017576047E+03 -0.14173E-04 -0.47038E-07 192 0.302E-03 0.737E-04
DAV: 11 -0.111017592154E+03 -0.16107E-04 -0.34840E-07 200 0.214E-03 0.607E-04
DAV: 12 -0.111017609302E+03 -0.17148E-04 -0.52538E-07 196 0.229E-03 0.343E-04
DAV: 13 -0.111017616261E+03 -0.69585E-05 -0.24303E-07 232 0.143E-03
40 F= -.11101762E+03 E0= -.11101955E+03 d E =-.139976E-01 mag= 2.0000
curvature: -1.80 expect dE=-0.341E-01 dE for cont linesearch -0.316E-04
trial: gam= 0.72505 g(F)= 0.190E-01 g(S)= 0.000E+00 ort = 0.112E-02 (trialstep = 0.652E+00)
search vector abs. value= 0.583E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111019827799E+03 -0.22185E-02 -0.13541E+00 216 0.465E+00 0.285E-01
DAV: 2 -0.111022889201E+03 -0.30614E-02 -0.26877E-02 224 0.593E-01 0.192E-01
DAV: 3 -0.111023867171E+03 -0.97797E-03 -0.11742E-03 264 0.151E-01 0.113E-01
DAV: 4 -0.111023576769E+03 0.29040E-03 -0.10646E-03 232 0.131E-01 0.442E-02
DAV: 5 -0.111024260369E+03 -0.68360E-03 -0.18579E-04 248 0.575E-02 0.249E-02
DAV: 6 -0.111024296542E+03 -0.36173E-04 -0.64402E-05 248 0.281E-02 0.105E-02
DAV: 7 -0.111024332426E+03 -0.35883E-04 -0.53282E-06 208 0.100E-02 0.534E-03
DAV: 8 -0.111024349936E+03 -0.17510E-04 -0.24769E-06 196 0.663E-03 0.228E-03
DAV: 9 -0.111024369393E+03 -0.19457E-04 -0.12251E-06 216 0.430E-03 0.106E-03
DAV: 10 -0.111024379392E+03 -0.99999E-05 -0.37207E-07 208 0.216E-03
41 F= -.11102438E+03 E0= -.11102631E+03 d E =-.676313E-02 mag= 2.0000
trial-energy change: -0.006763 1 .order -0.006760 -0.012892 -0.000629
step: 0.6852(harm= 0.6852) dis= 0.01131 next Energy= -111.024393 (dE=-0.678E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111024342740E+03 0.26653E-04 -0.35648E-03 224 0.238E-01 0.146E-02
DAV: 2 -0.111024397665E+03 -0.54926E-04 -0.71823E-05 248 0.307E-02 0.995E-03
DAV: 3 -0.111024414691E+03 -0.17026E-04 -0.25669E-06 176 0.775E-03 0.594E-03
DAV: 4 -0.111024419840E+03 -0.51489E-05 -0.37340E-06 188 0.797E-03
42 F= -.11102442E+03 E0= -.11102635E+03 d E =-.680358E-02 mag= 2.0000
curvature: -1.01 expect dE=-0.130E-01 dE for cont linesearch -0.123E-09
trial: gam= 0.73233 g(F)= 0.129E-01 g(S)= 0.000E+00 ort =-0.267E-05 (trialstep = 0.658E+00)
search vector abs. value= 0.442E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111026527855E+03 -0.21132E-02 -0.97994E-01 208 0.397E+00 0.262E-01
DAV: 2 -0.111029358098E+03 -0.28302E-02 -0.20739E-02 220 0.524E-01 0.151E-01
DAV: 3 -0.111030426420E+03 -0.10683E-02 -0.77538E-04 240 0.123E-01 0.890E-02
DAV: 4 -0.111030112779E+03 0.31364E-03 -0.49209E-04 232 0.991E-02 0.371E-02
DAV: 5 -0.111030876137E+03 -0.76336E-03 -0.99340E-05 256 0.460E-02 0.185E-02
DAV: 6 -0.111030905834E+03 -0.29697E-04 -0.22363E-05 216 0.192E-02 0.978E-03
DAV: 7 -0.111030954920E+03 -0.49086E-04 -0.41595E-06 200 0.792E-03 0.500E-03
DAV: 8 -0.111030993051E+03 -0.38131E-04 -0.24166E-06 176 0.616E-03 0.207E-03
DAV: 9 -0.111031030648E+03 -0.37597E-04 -0.92219E-07 224 0.455E-03 0.124E-03
DAV: 10 -0.111031053866E+03 -0.23218E-04 -0.59134E-07 184 0.339E-03 0.846E-04
DAV: 11 -0.111031081240E+03 -0.27375E-04 -0.71237E-07 200 0.330E-03 0.594E-04
DAV: 12 -0.111031092935E+03 -0.11695E-04 -0.39602E-07 224 0.218E-03 0.466E-04
DAV: 13 -0.111031098827E+03 -0.58927E-05 -0.35484E-07 192 0.163E-03
43 F= -.11103110E+03 E0= -.11103303E+03 d E =-.667899E-02 mag= 2.0000
trial-energy change: -0.006679 1 .order -0.006648 -0.008496 -0.004800
step: 1.5136(harm= 1.5136) dis= 0.02479 next Energy= -111.034184 (dE=-0.976E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111027539825E+03 0.35531E-02 -0.16533E+00 208 0.515E+00 0.339E-01
DAV: 2 -0.111031824355E+03 -0.42845E-02 -0.34809E-02 224 0.679E-01 0.197E-01
DAV: 3 -0.111033262843E+03 -0.14385E-02 -0.12766E-03 244 0.157E-01 0.116E-01
DAV: 4 -0.111032811703E+03 0.45114E-03 -0.81484E-04 232 0.127E-01 0.478E-02
DAV: 5 -0.111033903799E+03 -0.10921E-02 -0.16456E-04 244 0.590E-02 0.238E-02
DAV: 6 -0.111033947731E+03 -0.43933E-04 -0.37959E-05 232 0.248E-02 0.128E-02
DAV: 7 -0.111034015165E+03 -0.67434E-04 -0.61292E-06 200 0.975E-03 0.655E-03
DAV: 8 -0.111034070080E+03 -0.54914E-04 -0.38983E-06 172 0.776E-03 0.265E-03
DAV: 9 -0.111034120504E+03 -0.50424E-04 -0.14549E-06 224 0.579E-03 0.161E-03
DAV: 10 -0.111034152023E+03 -0.31520E-04 -0.86177E-07 184 0.414E-03 0.112E-03
DAV: 11 -0.111034191025E+03 -0.39001E-04 -0.11667E-06 200 0.435E-03 0.778E-04
DAV: 12 -0.111034208469E+03 -0.17444E-04 -0.69158E-07 224 0.295E-03 0.611E-04
DAV: 13 -0.111034218204E+03 -0.97353E-05 -0.60296E-07 192 0.222E-03
44 F= -.11103422E+03 E0= -.11103615E+03 d E =-.979836E-02 mag= 2.0000
curvature: -2.59 expect dE=-0.792E-01 dE for cont linesearch -0.439E-07
trial: gam= 2.30476 g(F)= 0.306E-01 g(S)= 0.000E+00 ort = 0.273E-04 (trialstep = 0.138E+00)
search vector abs. value= 0.265E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111036298526E+03 -0.20901E-02 -0.22116E-01 224 0.186E+00 0.123E-01
DAV: 2 -0.111037453014E+03 -0.11545E-02 -0.43940E-03 212 0.234E-01 0.734E-02
DAV: 3 -0.111037864619E+03 -0.41160E-03 -0.16499E-04 232 0.531E-02 0.415E-02
DAV: 4 -0.111037722142E+03 0.14248E-03 -0.80209E-05 248 0.373E-02 0.152E-02
DAV: 5 -0.111038030922E+03 -0.30878E-03 -0.14759E-05 208 0.181E-02 0.660E-03
DAV: 6 -0.111038058916E+03 -0.27994E-04 -0.25362E-06 200 0.621E-03 0.384E-03
DAV: 7 -0.111038096537E+03 -0.37621E-04 -0.13136E-06 192 0.425E-03 0.176E-03
DAV: 8 -0.111038124041E+03 -0.27504E-04 -0.55758E-07 208 0.264E-03 0.813E-04
DAV: 9 -0.111038148654E+03 -0.24612E-04 -0.30219E-07 192 0.187E-03 0.399E-04
DAV: 10 -0.111038157675E+03 -0.90218E-05 -0.10334E-07 224 0.968E-04
45 F= -.11103816E+03 E0= -.11104009E+03 d E =-.393947E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003939 1 .order -0.003924 -0.004229 -0.003620
step: 0.5524(harm= 0.9579) dis= 0.02228 next Energy= -111.048886 (dE=-0.147E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111037721945E+03 0.42671E-03 -0.19909E+00 208 0.557E+00 0.369E-01
DAV: 2 -0.111043119153E+03 -0.53972E-02 -0.39453E-02 208 0.699E-01 0.220E-01
DAV: 3 -0.111044623857E+03 -0.15047E-02 -0.14370E-03 244 0.155E-01 0.124E-01
DAV: 4 -0.111044224311E+03 0.39955E-03 -0.70758E-04 232 0.109E-01 0.463E-02
DAV: 5 -0.111045576826E+03 -0.13525E-02 -0.13192E-04 220 0.512E-02 0.202E-02
DAV: 6 -0.111045718772E+03 -0.14195E-03 -0.17600E-05 212 0.168E-02 0.117E-02
DAV: 7 -0.111045935005E+03 -0.21623E-03 -0.79061E-06 176 0.111E-02 0.526E-03
DAV: 8 -0.111046071224E+03 -0.13622E-03 -0.35908E-06 200 0.717E-03 0.220E-03
DAV: 9 -0.111046179380E+03 -0.10816E-03 -0.19060E-06 200 0.505E-03 0.123E-03
DAV: 10 -0.111046224814E+03 -0.45434E-04 -0.62157E-07 224 0.248E-03 0.958E-04
DAV: 11 -0.111046282893E+03 -0.58079E-04 -0.64057E-07 192 0.211E-03 0.559E-04
DAV: 12 -0.111046330399E+03 -0.47506E-04 -0.56175E-07 200 0.190E-03 0.460E-04
DAV: 13 -0.111046354982E+03 -0.24583E-04 -0.33865E-07 216 0.164E-03 0.280E-04
DAV: 14 -0.111046377518E+03 -0.22536E-04 -0.40740E-07 192 0.166E-03 0.207E-04
DAV: 15 -0.111046385954E+03 -0.84366E-05 -0.16050E-07 224 0.995E-04
46 F= -.11104639E+03 E0= -.11104832E+03 d E =-.121677E-01 mag= 2.0000
curvature: -3.13 expect dE=-0.490E-01 dE for cont linesearch -0.193E-02
ZBRENT: increasing intervall
opt : 1.3810 next Energy= -111.045872 (dE=-0.117E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111020463658E+03 0.25914E-01 -0.79610E+00 208 0.111E+01 0.733E-01
DAV: 2 -0.111037168965E+03 -0.16705E-01 -0.15842E-01 212 0.140E+00 0.436E-01
DAV: 3 -0.111040600868E+03 -0.34319E-02 -0.56209E-03 256 0.307E-01 0.247E-01
DAV: 4 -0.111039837894E+03 0.76297E-03 -0.27916E-03 232 0.215E-01 0.937E-02
DAV: 5 -0.111043174820E+03 -0.33369E-02 -0.50410E-04 240 0.973E-02 0.402E-02
DAV: 6 -0.111043596690E+03 -0.42187E-03 -0.73367E-05 244 0.330E-02 0.233E-02
DAV: 7 -0.111044154633E+03 -0.55794E-03 -0.20160E-05 192 0.185E-02 0.109E-02
DAV: 8 -0.111044529158E+03 -0.37453E-03 -0.12987E-05 196 0.135E-02 0.410E-03
DAV: 9 -0.111044760587E+03 -0.23143E-03 -0.48813E-06 208 0.873E-03 0.238E-03
DAV: 10 -0.111044884460E+03 -0.12387E-03 -0.16418E-06 192 0.417E-03 0.180E-03
DAV: 11 -0.111045029879E+03 -0.14542E-03 -0.17009E-06 184 0.330E-03 0.111E-03
DAV: 12 -0.111045147571E+03 -0.11769E-03 -0.15447E-06 200 0.310E-03 0.811E-04
DAV: 13 -0.111045220435E+03 -0.72864E-04 -0.10670E-06 208 0.272E-03 0.550E-04
DAV: 14 -0.111045270206E+03 -0.49772E-04 -0.11511E-06 192 0.278E-03 0.343E-04
DAV: 15 -0.111045288173E+03 -0.17967E-04 -0.45954E-07 224 0.170E-03 0.328E-04
DAV: 16 -0.111045294606E+03 -0.64327E-05 -0.18318E-07 200 0.107E-03
47 F= -.11104529E+03 E0= -.11104723E+03 d E =-.110764E-01 mag= 2.0000
curvature: 0.83 expect dE= 0.622E-01 dE for cont linesearch 0.853E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9145 next Energy= -111.048702 (dE=-0.145E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111038716093E+03 0.65721E-02 -0.25205E+00 208 0.626E+00 0.413E-01
DAV: 2 -0.111045229819E+03 -0.65137E-02 -0.50405E-02 220 0.787E-01 0.246E-01
DAV: 3 -0.111047053625E+03 -0.18238E-02 -0.17658E-03 252 0.171E-01 0.140E-01
DAV: 4 -0.111046436593E+03 0.61703E-03 -0.85856E-04 232 0.122E-01 0.507E-02
DAV: 5 -0.111048041635E+03 -0.16050E-02 -0.17314E-04 248 0.568E-02 0.227E-02
DAV: 6 -0.111048194917E+03 -0.15328E-03 -0.18183E-05 200 0.161E-02 0.131E-02
DAV: 7 -0.111048422999E+03 -0.22808E-03 -0.12040E-05 192 0.125E-02 0.566E-03
DAV: 8 -0.111048549582E+03 -0.12658E-03 -0.44062E-06 208 0.797E-03 0.257E-03
DAV: 9 -0.111048649740E+03 -0.10016E-03 -0.23696E-06 192 0.575E-03 0.135E-03
DAV: 10 -0.111048692923E+03 -0.43183E-04 -0.73785E-07 224 0.277E-03 0.105E-03
DAV: 11 -0.111048754477E+03 -0.61554E-04 -0.70768E-07 188 0.231E-03 0.593E-04
DAV: 12 -0.111048798374E+03 -0.43897E-04 -0.57949E-07 208 0.191E-03 0.495E-04
DAV: 13 -0.111048836449E+03 -0.38075E-04 -0.46240E-07 200 0.184E-03 0.292E-04
DAV: 14 -0.111048867094E+03 -0.30645E-04 -0.50343E-07 200 0.173E-03 0.236E-04
DAV: 15 -0.111048876600E+03 -0.95060E-05 -0.18397E-07 216 0.103E-03
48 F= -.11104888E+03 E0= -.11105081E+03 d E =-.146584E-01 mag= 2.0000
curvature: -2.26 expect dE=-0.650E-01 dE for cont linesearch -0.158E-05
trial: gam= 0.91310 g(F)= 0.287E-01 g(S)= 0.000E+00 ort = 0.430E-03 (trialstep = 0.293E+00)
search vector abs. value= 0.251E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111051478132E+03 -0.26110E-02 -0.84269E-01 208 0.361E+00 0.235E-01
DAV: 2 -0.111054638877E+03 -0.31607E-02 -0.15903E-02 220 0.445E-01 0.142E-01
DAV: 3 -0.111055687255E+03 -0.10484E-02 -0.60603E-04 272 0.993E-02 0.777E-02
DAV: 4 -0.111055492390E+03 0.19486E-03 -0.27923E-04 232 0.703E-02 0.260E-02
DAV: 5 -0.111056342418E+03 -0.85003E-03 -0.47732E-05 236 0.321E-02 0.130E-02
DAV: 6 -0.111056326405E+03 0.16013E-04 -0.10073E-05 208 0.124E-02 0.683E-03
DAV: 7 -0.111056376948E+03 -0.50543E-04 -0.27230E-06 192 0.739E-03 0.300E-03
DAV: 8 -0.111056395972E+03 -0.19025E-04 -0.12619E-06 192 0.479E-03 0.122E-03
DAV: 9 -0.111056409862E+03 -0.13890E-04 -0.40498E-07 224 0.255E-03 0.739E-04
DAV: 10 -0.111056416628E+03 -0.67658E-05 -0.16188E-07 200 0.146E-03
49 F= -.11105642E+03 E0= -.11105835E+03 d E =-.754003E-02 mag= 2.0000
trial-energy change: -0.007540 1 .order -0.007498 -0.008549 -0.006447
step: 0.9439(harm= 1.1934) dis= 0.03996 next Energy= -111.064020 (dE=-0.151E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111050543001E+03 0.58669E-02 -0.41434E+00 208 0.801E+00 0.522E-01
DAV: 2 -0.111060798969E+03 -0.10256E-01 -0.78319E-02 212 0.984E-01 0.315E-01
DAV: 3 -0.111063417734E+03 -0.26188E-02 -0.29448E-03 260 0.217E-01 0.173E-01
DAV: 4 -0.111063069335E+03 0.34840E-03 -0.13261E-03 224 0.153E-01 0.585E-02
DAV: 5 -0.111065323728E+03 -0.22544E-02 -0.22538E-04 228 0.674E-02 0.287E-02
DAV: 6 -0.111065281829E+03 0.41899E-04 -0.50674E-05 252 0.261E-02 0.152E-02
DAV: 7 -0.111065414003E+03 -0.13217E-03 -0.63747E-06 196 0.121E-02 0.678E-03
DAV: 8 -0.111065473323E+03 -0.59321E-04 -0.50655E-06 176 0.940E-03 0.254E-03
DAV: 9 -0.111065512946E+03 -0.39622E-04 -0.12730E-06 240 0.464E-03 0.157E-03
DAV: 10 -0.111065539503E+03 -0.26558E-04 -0.93862E-07 184 0.339E-03 0.982E-04
DAV: 11 -0.111065563871E+03 -0.24368E-04 -0.70207E-07 208 0.237E-03 0.777E-04
DAV: 12 -0.111065581864E+03 -0.17992E-04 -0.52660E-07 192 0.210E-03 0.476E-04
DAV: 13 -0.111065605888E+03 -0.24024E-04 -0.88513E-07 192 0.221E-03 0.468E-04
DAV: 14 -0.111065615570E+03 -0.96821E-05 -0.28383E-07 232 0.140E-03
50 F= -.11106562E+03 E0= -.11106755E+03 d E =-.167390E-01 mag= 2.0000
curvature: -4.74 expect dE=-0.139E+00 dE for cont linesearch -0.666E-03
ZBRENT: extrapolating
opt : 1.1845 next Energy= -111.066329 (dE=-0.175E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111062505319E+03 0.31006E-02 -0.56688E-01 216 0.296E+00 0.192E-01
DAV: 2 -0.111064926158E+03 -0.24208E-02 -0.10767E-02 212 0.364E-01 0.117E-01
DAV: 3 -0.111065787574E+03 -0.86142E-03 -0.40405E-04 244 0.813E-02 0.638E-02
DAV: 4 -0.111065613274E+03 0.17430E-03 -0.19118E-04 224 0.581E-02 0.217E-02
DAV: 5 -0.111066290123E+03 -0.67685E-03 -0.32521E-05 220 0.263E-02 0.108E-02
DAV: 6 -0.111066273709E+03 0.16414E-04 -0.72295E-06 200 0.105E-02 0.569E-03
DAV: 7 -0.111066314737E+03 -0.41029E-04 -0.18430E-06 184 0.583E-03 0.251E-03
DAV: 8 -0.111066331756E+03 -0.17019E-04 -0.85744E-07 204 0.393E-03 0.103E-03
DAV: 9 -0.111066343835E+03 -0.12079E-04 -0.27327E-07 232 0.208E-03 0.610E-04
DAV: 10 -0.111066350581E+03 -0.67458E-05 -0.11552E-07 192 0.121E-03
51 F= -.11106635E+03 E0= -.11106828E+03 d E =-.174740E-01 mag= 2.0000
curvature: -5.08 expect dE=-0.220E+00 dE for cont linesearch -0.126E-06
trial: gam= 1.44408 g(F)= 0.433E-01 g(S)= 0.000E+00 ort =-0.789E-04 (trialstep = 0.209E+00)
search vector abs. value= 0.566E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111068250273E+03 -0.19064E-02 -0.10228E+00 212 0.402E+00 0.274E-01
DAV: 2 -0.111072168822E+03 -0.39185E-02 -0.22018E-02 220 0.519E-01 0.159E-01
DAV: 3 -0.111073284548E+03 -0.11157E-02 -0.59453E-04 244 0.110E-01 0.892E-02
DAV: 4 -0.111072688522E+03 0.59603E-03 -0.46634E-04 256 0.912E-02 0.279E-02
DAV: 5 -0.111073835963E+03 -0.11474E-02 -0.88145E-05 232 0.437E-02 0.157E-02
DAV: 6 -0.111073850016E+03 -0.14053E-04 -0.27845E-05 244 0.203E-02 0.861E-03
DAV: 7 -0.111073911605E+03 -0.61589E-04 -0.24259E-06 216 0.744E-03 0.546E-03
DAV: 8 -0.111073965236E+03 -0.53631E-04 -0.29368E-06 180 0.675E-03 0.302E-03
DAV: 9 -0.111074001876E+03 -0.36641E-04 -0.99730E-07 212 0.459E-03 0.151E-03
DAV: 10 -0.111074014455E+03 -0.12579E-04 -0.59427E-07 224 0.329E-03 0.842E-04
DAV: 11 -0.111074032478E+03 -0.18023E-04 -0.30578E-07 184 0.218E-03 0.684E-04
DAV: 12 -0.111074044158E+03 -0.11679E-04 -0.35486E-07 196 0.190E-03 0.475E-04
DAV: 13 -0.111074047074E+03 -0.29163E-05 -0.20531E-07 224 0.137E-03
52 F= -.11107405E+03 E0= -.11107598E+03 d E =-.769649E-02 mag= 2.0000
trial-energy change: -0.007696 1 .order -0.007671 -0.009023 -0.006319
step: 0.6970(harm= 0.6970) dis= 0.05013 next Energy= -111.081402 (dE=-0.151E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111061611147E+03 0.12433E-01 -0.55853E+00 208 0.939E+00 0.637E-01
DAV: 2 -0.111076288425E+03 -0.14677E-01 -0.11963E-01 212 0.121E+00 0.369E-01
DAV: 3 -0.111078833693E+03 -0.25453E-02 -0.31738E-03 232 0.251E-01 0.206E-01
DAV: 4 -0.111077460485E+03 0.13732E-02 -0.24165E-03 240 0.209E-01 0.644E-02
DAV: 5 -0.111080593319E+03 -0.31328E-02 -0.45962E-04 228 0.982E-02 0.362E-02
DAV: 6 -0.111080639854E+03 -0.46534E-04 -0.13247E-04 232 0.445E-02 0.203E-02
DAV: 7 -0.111080808265E+03 -0.16841E-03 -0.11926E-05 216 0.159E-02 0.126E-02
DAV: 8 -0.111080961102E+03 -0.15284E-03 -0.14689E-05 180 0.148E-02 0.655E-03
DAV: 9 -0.111081082722E+03 -0.12162E-03 -0.41141E-06 208 0.101E-02 0.314E-03
DAV: 10 -0.111081122894E+03 -0.40173E-04 -0.28909E-06 184 0.722E-03 0.202E-03
DAV: 11 -0.111081178715E+03 -0.55821E-04 -0.13104E-06 196 0.477E-03 0.148E-03
DAV: 12 -0.111081220087E+03 -0.41372E-04 -0.17503E-06 200 0.450E-03 0.845E-04
DAV: 13 -0.111081235147E+03 -0.15060E-04 -0.91010E-07 224 0.306E-03 0.624E-04
DAV: 14 -0.111081247134E+03 -0.11987E-04 -0.61875E-07 200 0.207E-03 0.480E-04
DAV: 15 -0.111081256100E+03 -0.89659E-05 -0.45488E-07 208 0.165E-03
53 F= -.11108126E+03 E0= -.11108319E+03 d E =-.149055E-01 mag= 2.0000
curvature: -4.57 expect dE=-0.148E+00 dE for cont linesearch -0.916E-05
trial: gam= 0.70114 g(F)= 0.323E-01 g(S)= 0.000E+00 ort =-0.107E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.309E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111083304303E+03 -0.20572E-02 -0.11270E+00 208 0.421E+00 0.267E-01
DAV: 2 -0.111087315037E+03 -0.40107E-02 -0.21470E-02 220 0.509E-01 0.163E-01
DAV: 3 -0.111088457281E+03 -0.11422E-02 -0.70221E-04 252 0.111E-01 0.889E-02
DAV: 4 -0.111088050954E+03 0.40633E-03 -0.42678E-04 256 0.832E-02 0.259E-02
DAV: 5 -0.111089112931E+03 -0.10620E-02 -0.68721E-05 232 0.376E-02 0.149E-02
DAV: 6 -0.111089146705E+03 -0.33773E-04 -0.29408E-05 224 0.202E-02 0.699E-03
DAV: 7 -0.111089227024E+03 -0.80319E-04 -0.31807E-06 216 0.878E-03 0.387E-03
DAV: 8 -0.111089259733E+03 -0.32709E-04 -0.19852E-06 192 0.563E-03 0.207E-03
DAV: 9 -0.111089282199E+03 -0.22466E-04 -0.52075E-07 232 0.310E-03 0.976E-04
DAV: 10 -0.111089297944E+03 -0.15745E-04 -0.44900E-07 176 0.252E-03 0.698E-04
DAV: 11 -0.111089308974E+03 -0.11030E-04 -0.19477E-07 224 0.137E-03 0.539E-04
DAV: 12 -0.111089317005E+03 -0.80308E-05 -0.21662E-07 192 0.133E-03
54 F= -.11108932E+03 E0= -.11109125E+03 d E =-.806090E-02 mag= 2.0000
trial-energy change: -0.008061 1 .order -0.008044 -0.009683 -0.006406
step: 0.9059(harm= 0.9059) dis= 0.05515 next Energy= -111.095562 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111080203179E+03 0.91058E-02 -0.43109E+00 208 0.823E+00 0.521E-01
DAV: 2 -0.111091224442E+03 -0.11021E-01 -0.81781E-02 216 0.995E-01 0.319E-01
DAV: 3 -0.111093538151E+03 -0.23137E-02 -0.25944E-03 236 0.212E-01 0.173E-01
DAV: 4 -0.111092857174E+03 0.68098E-03 -0.15846E-03 240 0.160E-01 0.497E-02
DAV: 5 -0.111095197242E+03 -0.23401E-02 -0.25314E-04 224 0.713E-02 0.289E-02
DAV: 6 -0.111095256545E+03 -0.59302E-04 -0.11081E-04 232 0.391E-02 0.135E-02
DAV: 7 -0.111095452461E+03 -0.19592E-03 -0.11177E-05 204 0.167E-02 0.739E-03
DAV: 8 -0.111095520855E+03 -0.68393E-04 -0.75891E-06 184 0.108E-02 0.399E-03
DAV: 9 -0.111095579834E+03 -0.58979E-04 -0.17966E-06 232 0.573E-03 0.191E-03
DAV: 10 -0.111095621068E+03 -0.41235E-04 -0.16521E-06 180 0.479E-03 0.127E-03
DAV: 11 -0.111095649090E+03 -0.28022E-04 -0.71892E-07 208 0.260E-03 0.103E-03
DAV: 12 -0.111095675813E+03 -0.26723E-04 -0.99582E-07 184 0.265E-03 0.501E-04
DAV: 13 -0.111095702241E+03 -0.26428E-04 -0.94070E-07 216 0.225E-03 0.562E-04
DAV: 14 -0.111095714044E+03 -0.11804E-04 -0.39490E-07 216 0.150E-03 0.373E-04
DAV: 15 -0.111095722211E+03 -0.81665E-05 -0.28186E-07 208 0.117E-03
55 F= -.11109572E+03 E0= -.11109765E+03 d E =-.144661E-01 mag= 2.0000
curvature: -4.43 expect dE=-0.109E+00 dE for cont linesearch -0.199E-05
trial: gam= 0.69384 g(F)= 0.246E-01 g(S)= 0.000E+00 ort = 0.372E-03 (trialstep = 0.426E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111095995895E+03 -0.28185E-03 -0.14172E+00 208 0.478E+00 0.298E-01
DAV: 2 -0.111100815661E+03 -0.48198E-02 -0.32290E-02 208 0.624E-01 0.187E-01
DAV: 3 -0.111102123167E+03 -0.13075E-02 -0.13924E-03 260 0.151E-01 0.105E-01
DAV: 4 -0.111101744607E+03 0.37856E-03 -0.38069E-04 256 0.855E-02 0.321E-02
DAV: 5 -0.111102365027E+03 -0.62042E-03 -0.10439E-04 228 0.431E-02 0.174E-02
DAV: 6 -0.111102721718E+03 -0.35669E-03 -0.96126E-06 212 0.151E-02 0.913E-03
DAV: 7 -0.111102783062E+03 -0.61344E-04 -0.46012E-06 180 0.848E-03 0.539E-03
DAV: 8 -0.111102871445E+03 -0.88383E-04 -0.23497E-06 208 0.629E-03 0.244E-03
DAV: 9 -0.111102931725E+03 -0.60281E-04 -0.15434E-06 228 0.542E-03 0.116E-03
DAV: 10 -0.111102968318E+03 -0.36593E-04 -0.63139E-07 184 0.301E-03 0.950E-04
DAV: 11 -0.111103009116E+03 -0.40798E-04 -0.66945E-07 200 0.248E-03 0.534E-04
DAV: 12 -0.111103034559E+03 -0.25443E-04 -0.51033E-07 216 0.195E-03 0.338E-04
DAV: 13 -0.111103049548E+03 -0.14989E-04 -0.33564E-07 200 0.147E-03 0.218E-04
DAV: 14 -0.111103060816E+03 -0.11268E-04 -0.27237E-07 208 0.116E-03 0.141E-04
DAV: 15 -0.111103064449E+03 -0.36327E-05 -0.97326E-08 224 0.714E-04
56 F= -.11110306E+03 E0= -.11110500E+03 d E =-.734224E-02 mag= 2.0000
trial-energy change: -0.007342 1 .order -0.007299 -0.010612 -0.003986
step: 0.6681(harm= 0.6829) dis= 0.03272 next Energy= -111.104202 (dE=-0.848E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111101081300E+03 0.19795E-02 -0.45548E-01 220 0.271E+00 0.169E-01
DAV: 2 -0.111103183831E+03 -0.21025E-02 -0.10397E-02 216 0.353E-01 0.106E-01
DAV: 3 -0.111103881522E+03 -0.69769E-03 -0.44036E-04 260 0.858E-02 0.600E-02
DAV: 4 -0.111103641354E+03 0.24017E-03 -0.12574E-04 256 0.491E-02 0.182E-02
DAV: 5 -0.111103965478E+03 -0.32412E-03 -0.33924E-05 228 0.247E-02 0.992E-03
DAV: 6 -0.111104135828E+03 -0.17035E-03 -0.34417E-06 208 0.918E-03 0.519E-03
DAV: 7 -0.111104159312E+03 -0.23483E-04 -0.15518E-06 184 0.489E-03 0.307E-03
DAV: 8 -0.111104201185E+03 -0.41873E-04 -0.79384E-07 200 0.363E-03 0.139E-03
DAV: 9 -0.111104230704E+03 -0.29520E-04 -0.53435E-07 228 0.314E-03 0.657E-04
DAV: 10 -0.111104246839E+03 -0.16135E-04 -0.21147E-07 192 0.170E-03 0.538E-04
DAV: 11 -0.111104266588E+03 -0.19749E-04 -0.23491E-07 216 0.144E-03 0.295E-04
DAV: 12 -0.111104278402E+03 -0.11814E-04 -0.16990E-07 200 0.111E-03 0.195E-04
DAV: 13 -0.111104284636E+03 -0.62334E-05 -0.12934E-07 216 0.867E-04
57 F= -.11110428E+03 E0= -.11110622E+03 d E =-.856243E-02 mag= 2.0000
curvature: -2.38 expect dE=-0.282E-01 dE for cont linesearch -0.608E-05
trial: gam= 0.50879 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.667E-03 (trialstep = 0.475E+00)
search vector abs. value= 0.575E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111104390513E+03 -0.11211E-03 -0.88765E-01 224 0.378E+00 0.218E-01
DAV: 2 -0.111107387504E+03 -0.29970E-02 -0.20464E-02 220 0.491E-01 0.124E-01
DAV: 3 -0.111108226710E+03 -0.83921E-03 -0.49479E-04 244 0.886E-02 0.738E-02
DAV: 4 -0.111107771425E+03 0.45529E-03 -0.26193E-04 264 0.716E-02 0.255E-02
DAV: 5 -0.111108475641E+03 -0.70422E-03 -0.56526E-05 252 0.343E-02 0.132E-02
DAV: 6 -0.111108489253E+03 -0.13612E-04 -0.12103E-05 192 0.157E-02 0.765E-03
DAV: 7 -0.111108521345E+03 -0.32092E-04 -0.34566E-06 196 0.760E-03 0.404E-03
DAV: 8 -0.111108551124E+03 -0.29779E-04 -0.18165E-06 184 0.530E-03 0.162E-03
DAV: 9 -0.111108578089E+03 -0.26964E-04 -0.79352E-07 208 0.347E-03 0.918E-04
DAV: 10 -0.111108591622E+03 -0.13533E-04 -0.39579E-07 192 0.213E-03 0.591E-04
DAV: 11 -0.111108609725E+03 -0.18104E-04 -0.58233E-07 180 0.226E-03 0.489E-04
DAV: 12 -0.111108613909E+03 -0.41839E-05 -0.20330E-07 240 0.143E-03
58 F= -.11110861E+03 E0= -.11111055E+03 d E =-.432927E-02 mag= 2.0000
trial-energy change: -0.004329 1 .order -0.004331 -0.005780 -0.002882
step: 0.9467(harm= 0.9467) dis= 0.02505 next Energy= -111.110048 (dE=-0.576E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111105869990E+03 0.27397E-02 -0.87746E-01 208 0.375E+00 0.217E-01
DAV: 2 -0.111108830553E+03 -0.29606E-02 -0.20194E-02 208 0.488E-01 0.124E-01
DAV: 3 -0.111109660828E+03 -0.83028E-03 -0.49014E-04 228 0.885E-02 0.734E-02
DAV: 4 -0.111109204691E+03 0.45614E-03 -0.25943E-04 244 0.713E-02 0.253E-02
DAV: 5 -0.111109901154E+03 -0.69646E-03 -0.55809E-05 236 0.344E-02 0.131E-02
DAV: 6 -0.111109913046E+03 -0.11891E-04 -0.12726E-05 200 0.159E-02 0.767E-03
DAV: 7 -0.111109946289E+03 -0.33243E-04 -0.34157E-06 180 0.762E-03 0.412E-03
DAV: 8 -0.111109978533E+03 -0.32244E-04 -0.17960E-06 180 0.527E-03 0.173E-03
DAV: 9 -0.111110007716E+03 -0.29183E-04 -0.83796E-07 208 0.355E-03 0.943E-04
DAV: 10 -0.111110021781E+03 -0.14065E-04 -0.40409E-07 192 0.215E-03 0.621E-04
DAV: 11 -0.111110041926E+03 -0.20144E-04 -0.67371E-07 192 0.242E-03 0.518E-04
DAV: 12 -0.111110046694E+03 -0.47682E-05 -0.23353E-07 240 0.153E-03
59 F= -.11111005E+03 E0= -.11111198E+03 d E =-.576206E-02 mag= 2.0000
curvature: -2.24 expect dE=-0.336E-01 dE for cont linesearch -0.130E-08
trial: gam= 1.32071 g(F)= 0.150E-01 g(S)= 0.000E+00 ort =-0.577E-05 (trialstep = 0.284E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111110052580E+03 -0.10655E-04 -0.75953E-01 208 0.346E+00 0.182E-01
DAV: 2 -0.111112501174E+03 -0.24486E-02 -0.16800E-02 212 0.438E-01 0.107E-01
DAV: 3 -0.111113209454E+03 -0.70828E-03 -0.38509E-04 252 0.783E-02 0.665E-02
DAV: 4 -0.111112684441E+03 0.52501E-03 -0.25319E-04 240 0.676E-02 0.251E-02
DAV: 5 -0.111113294184E+03 -0.60974E-03 -0.52998E-05 248 0.317E-02 0.126E-02
DAV: 6 -0.111113337083E+03 -0.42900E-04 -0.17108E-05 184 0.167E-02 0.647E-03
DAV: 7 -0.111113390868E+03 -0.53785E-04 -0.27490E-06 216 0.689E-03 0.401E-03
DAV: 8 -0.111113442966E+03 -0.52098E-04 -0.17026E-06 172 0.513E-03 0.175E-03
DAV: 9 -0.111113479314E+03 -0.36349E-04 -0.72784E-07 224 0.323E-03 0.788E-04
DAV: 10 -0.111113492546E+03 -0.13232E-04 -0.27421E-07 200 0.193E-03 0.573E-04
DAV: 11 -0.111113515452E+03 -0.22905E-04 -0.22276E-07 184 0.129E-03 0.386E-04
DAV: 12 -0.111113528631E+03 -0.13179E-04 -0.14927E-07 208 0.939E-04 0.240E-04
DAV: 13 -0.111113535889E+03 -0.72587E-05 -0.11110E-07 208 0.819E-04
60 F= -.11111354E+03 E0= -.11111547E+03 d E =-.348920E-02 mag= 2.0000
trial-energy change: -0.003489 1 .order -0.003493 -0.004259 -0.002728
step: 0.7897(harm= 0.7897) dis= 0.02711 next Energy= -111.115969 (dE=-0.592E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111107419799E+03 0.61088E-02 -0.24100E+00 208 0.617E+00 0.324E-01
DAV: 2 -0.111113661875E+03 -0.62421E-02 -0.53529E-02 212 0.782E-01 0.192E-01
DAV: 3 -0.111115072328E+03 -0.14105E-02 -0.12351E-03 248 0.141E-01 0.119E-01
DAV: 4 -0.111114164934E+03 0.90739E-03 -0.82684E-04 248 0.122E-01 0.450E-02
DAV: 5 -0.111115393239E+03 -0.12283E-02 -0.16911E-04 248 0.561E-02 0.228E-02
DAV: 6 -0.111115513035E+03 -0.11980E-03 -0.63252E-05 228 0.307E-02 0.118E-02
DAV: 7 -0.111115622303E+03 -0.10927E-03 -0.56129E-06 216 0.111E-02 0.753E-03
DAV: 8 -0.111115752003E+03 -0.12970E-03 -0.66096E-06 180 0.102E-02 0.361E-03
DAV: 9 -0.111115826164E+03 -0.74161E-04 -0.19558E-06 224 0.593E-03 0.179E-03
DAV: 10 -0.111115856743E+03 -0.30580E-04 -0.85874E-07 200 0.376E-03 0.976E-04
DAV: 11 -0.111115904018E+03 -0.47275E-04 -0.50998E-07 184 0.225E-03 0.799E-04
DAV: 12 -0.111115939417E+03 -0.35398E-04 -0.46272E-07 220 0.172E-03 0.523E-04
DAV: 13 -0.111115958447E+03 -0.19030E-04 -0.31125E-07 200 0.147E-03 0.255E-04
DAV: 14 -0.111115973428E+03 -0.14982E-04 -0.32835E-07 208 0.131E-03 0.272E-04
DAV: 15 -0.111115978651E+03 -0.52227E-05 -0.12132E-07 192 0.838E-04
61 F= -.11111598E+03 E0= -.11111791E+03 d E =-.593196E-02 mag= 2.0000
curvature: -3.04 expect dE=-0.297E-01 dE for cont linesearch -0.217E-06
trial: gam= 0.63055 g(F)= 0.978E-02 g(S)= 0.000E+00 ort = 0.907E-04 (trialstep = 0.385E+00)
search vector abs. value= 0.558E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111115549315E+03 0.42411E-03 -0.85431E-01 224 0.364E+00 0.189E-01
DAV: 2 -0.111118082146E+03 -0.25328E-02 -0.19740E-02 212 0.471E-01 0.109E-01
DAV: 3 -0.111118809750E+03 -0.72760E-03 -0.43986E-04 272 0.825E-02 0.674E-02
DAV: 4 -0.111118442700E+03 0.36705E-03 -0.22219E-04 224 0.644E-02 0.238E-02
DAV: 5 -0.111118951190E+03 -0.50849E-03 -0.56248E-05 256 0.317E-02 0.122E-02
DAV: 6 -0.111118969331E+03 -0.18141E-04 -0.11264E-05 180 0.140E-02 0.674E-03
DAV: 7 -0.111118996673E+03 -0.27342E-04 -0.18635E-06 216 0.573E-03 0.436E-03
DAV: 8 -0.111119024069E+03 -0.27396E-04 -0.15354E-06 168 0.516E-03 0.153E-03
DAV: 9 -0.111119042664E+03 -0.18595E-04 -0.59447E-07 232 0.327E-03 0.903E-04
DAV: 10 -0.111119053473E+03 -0.10809E-04 -0.31466E-07 184 0.246E-03 0.696E-04
DAV: 11 -0.111119068977E+03 -0.15504E-04 -0.30031E-07 196 0.199E-03 0.526E-04
DAV: 12 -0.111119075987E+03 -0.70103E-05 -0.19869E-07 216 0.139E-03
62 F= -.11111908E+03 E0= -.11112101E+03 d E =-.309734E-02 mag= 2.0000
trial-energy change: -0.003097 1 .order -0.003116 -0.003788 -0.002444
step: 1.0855(harm= 1.0855) dis= 0.02196 next Energy= -111.121318 (dE=-0.534E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111111958842E+03 0.71101E-02 -0.28252E+00 208 0.662E+00 0.346E-01
DAV: 2 -0.111119188780E+03 -0.72299E-02 -0.66069E-02 220 0.859E-01 0.199E-01
DAV: 3 -0.111120585689E+03 -0.13969E-02 -0.12919E-03 256 0.147E-01 0.123E-01
DAV: 4 -0.111119959171E+03 0.62652E-03 -0.77614E-04 240 0.118E-01 0.433E-02
DAV: 5 -0.111121004720E+03 -0.10455E-02 -0.18252E-04 236 0.572E-02 0.222E-02
DAV: 6 -0.111121069856E+03 -0.65136E-04 -0.41288E-05 224 0.249E-02 0.126E-02
DAV: 7 -0.111121121678E+03 -0.51822E-04 -0.32887E-06 224 0.888E-03 0.845E-03
DAV: 8 -0.111121201715E+03 -0.80037E-04 -0.59419E-06 160 0.102E-02 0.324E-03
DAV: 9 -0.111121235962E+03 -0.34248E-04 -0.19202E-06 240 0.605E-03 0.204E-03
DAV: 10 -0.111121260337E+03 -0.24374E-04 -0.10885E-06 184 0.476E-03 0.132E-03
DAV: 11 -0.111121296832E+03 -0.36495E-04 -0.94119E-07 196 0.366E-03 0.114E-03
DAV: 12 -0.111121318222E+03 -0.21390E-04 -0.80222E-07 204 0.284E-03 0.638E-04
DAV: 13 -0.111121330384E+03 -0.12162E-04 -0.42674E-07 208 0.192E-03 0.377E-04
DAV: 14 -0.111121340858E+03 -0.10475E-04 -0.30765E-07 200 0.132E-03 0.273E-04
DAV: 15 -0.111121347077E+03 -0.62184E-05 -0.17295E-07 208 0.965E-04
63 F= -.11112135E+03 E0= -.11112328E+03 d E =-.536843E-02 mag= 2.0000
curvature: -3.08 expect dE=-0.699E-01 dE for cont linesearch -0.665E-06
trial: gam= 2.34279 g(F)= 0.227E-01 g(S)= 0.000E+00 ort = 0.110E-03 (trialstep = 0.889E-01)
search vector abs. value= 0.329E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111121799228E+03 -0.45837E-03 -0.30436E-01 216 0.216E+00 0.108E-01
DAV: 2 -0.111122885756E+03 -0.10865E-02 -0.68760E-03 212 0.273E-01 0.604E-02
DAV: 3 -0.111123222849E+03 -0.33709E-03 -0.13495E-04 264 0.450E-02 0.373E-02
DAV: 4 -0.111122967596E+03 0.25525E-03 -0.58704E-05 256 0.339E-02 0.126E-02
DAV: 5 -0.111123247039E+03 -0.27944E-03 -0.17684E-05 256 0.162E-02 0.628E-03
DAV: 6 -0.111123274722E+03 -0.27683E-04 -0.10162E-06 184 0.384E-03 0.379E-03
DAV: 7 -0.111123309725E+03 -0.35003E-04 -0.98497E-07 184 0.339E-03 0.136E-03
DAV: 8 -0.111123331508E+03 -0.21784E-04 -0.32247E-07 216 0.202E-03 0.526E-04
DAV: 9 -0.111123349518E+03 -0.18010E-04 -0.14702E-07 192 0.128E-03 0.354E-04
DAV: 10 -0.111123360945E+03 -0.11427E-04 -0.10155E-07 216 0.981E-04 0.241E-04
DAV: 11 -0.111123368036E+03 -0.70905E-05 -0.62503E-08 208 0.691E-04
64 F= -.11112337E+03 E0= -.11112530E+03 d E =-.202096E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002021 1 .order -0.002022 -0.002042 -0.002001
step: 0.3557(harm= 4.4419) dis= 0.01956 next Energy= -111.172349 (dE=-0.510E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111120182197E+03 0.31787E-02 -0.27382E+00 216 0.649E+00 0.326E-01
DAV: 2 -0.111126989182E+03 -0.68070E-02 -0.62353E-02 212 0.822E-01 0.182E-01
DAV: 3 -0.111128192234E+03 -0.12031E-02 -0.12440E-03 256 0.138E-01 0.112E-01
DAV: 4 -0.111127430645E+03 0.76159E-03 -0.55165E-04 256 0.104E-01 0.380E-02
DAV: 5 -0.111128523548E+03 -0.10929E-02 -0.15606E-04 240 0.481E-02 0.188E-02
DAV: 6 -0.111128672811E+03 -0.14926E-03 -0.11653E-05 188 0.132E-02 0.112E-02
DAV: 7 -0.111128841245E+03 -0.16843E-03 -0.59977E-06 200 0.914E-03 0.496E-03
DAV: 8 -0.111128955717E+03 -0.11447E-03 -0.29206E-06 200 0.626E-03 0.170E-03
DAV: 9 -0.111129033253E+03 -0.77536E-04 -0.11980E-06 224 0.384E-03 0.113E-03
DAV: 10 -0.111129091078E+03 -0.57825E-04 -0.78520E-07 192 0.301E-03 0.757E-04
DAV: 11 -0.111129129414E+03 -0.38336E-04 -0.53917E-07 208 0.222E-03 0.550E-04
DAV: 12 -0.111129159728E+03 -0.30314E-04 -0.54906E-07 200 0.192E-03 0.360E-04
DAV: 13 -0.111129174279E+03 -0.14551E-04 -0.33545E-07 212 0.151E-03 0.239E-04
DAV: 14 -0.111129177087E+03 -0.28083E-05 -0.13999E-07 204 0.101E-03
65 F= -.11112918E+03 E0= -.11113111E+03 d E =-.783001E-02 mag= 2.0000
curvature: -3.78 expect dE=-0.864E-01 dE for cont linesearch -0.508E-02
ZBRENT: increasing intervall
opt : 0.8893 next Energy= -111.139609 (dE=-0.183E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111109548975E+03 0.19625E-01 -0.10941E+01 208 0.130E+01 0.659E-01
DAV: 2 -0.111133956319E+03 -0.24407E-01 -0.25610E-01 220 0.166E+00 0.369E-01
DAV: 3 -0.111136206181E+03 -0.22499E-02 -0.47115E-03 272 0.281E-01 0.227E-01
DAV: 4 -0.111134725578E+03 0.14806E-02 -0.24671E-03 256 0.214E-01 0.780E-02
DAV: 5 -0.111137324076E+03 -0.25985E-02 -0.62533E-04 240 0.967E-02 0.386E-02
DAV: 6 -0.111137872200E+03 -0.54812E-03 -0.75622E-05 252 0.314E-02 0.223E-02
DAV: 7 -0.111138236682E+03 -0.36448E-03 -0.94549E-06 200 0.138E-02 0.132E-02
DAV: 8 -0.111138654766E+03 -0.41808E-03 -0.14503E-05 184 0.138E-02 0.451E-03
DAV: 9 -0.111138814237E+03 -0.15947E-03 -0.36197E-06 232 0.777E-03 0.269E-03
DAV: 10 -0.111138959248E+03 -0.14501E-03 -0.23044E-06 172 0.607E-03 0.206E-03
DAV: 11 -0.111139087830E+03 -0.12858E-03 -0.16687E-06 208 0.454E-03 0.156E-03
DAV: 12 -0.111139173728E+03 -0.85898E-04 -0.14505E-06 200 0.405E-03 0.808E-04
DAV: 13 -0.111139238875E+03 -0.65147E-04 -0.15674E-06 208 0.345E-03 0.784E-04
DAV: 14 -0.111139263053E+03 -0.24178E-04 -0.69706E-07 212 0.235E-03 0.476E-04
DAV: 15 -0.111139269869E+03 -0.68160E-05 -0.34603E-07 196 0.160E-03
66 F= -.11113927E+03 E0= -.11114120E+03 d E =-.179228E-01 mag= 2.0000
curvature: -7.77 expect dE=-0.273E+00 dE for cont linesearch -0.666E-02
ZBRENT: increasing intervall
opt : 1.9564 next Energy= -111.152696 (dE=-0.313E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111039636224E+03 0.99627E-01 -0.43597E+01 208 0.260E+01 0.136E+00
DAV: 2 -0.111140319018E+03 -0.10068E+00 -0.11150E+00 220 0.348E+00 0.769E-01
DAV: 3 -0.111142090659E+03 -0.17716E-02 -0.22936E-02 272 0.639E-01 0.471E-01
DAV: 4 -0.111138686612E+03 0.34040E-02 -0.12950E-02 240 0.481E-01 0.168E-01
DAV: 5 -0.111144847395E+03 -0.61608E-02 -0.29592E-03 256 0.216E-01 0.851E-02
DAV: 6 -0.111146984771E+03 -0.21374E-02 -0.54837E-04 232 0.855E-02 0.446E-02
DAV: 7 -0.111147870990E+03 -0.88622E-03 -0.57873E-05 264 0.345E-02 0.297E-02
DAV: 8 -0.111149046435E+03 -0.11754E-02 -0.52227E-05 228 0.267E-02 0.126E-02
DAV: 9 -0.111149654385E+03 -0.60795E-03 -0.17042E-05 224 0.170E-02 0.545E-03
DAV: 10 -0.111150052620E+03 -0.39823E-03 -0.74011E-06 176 0.109E-02 0.416E-03
DAV: 11 -0.111150452952E+03 -0.40033E-03 -0.63592E-06 192 0.955E-03 0.296E-03
DAV: 12 -0.111150767177E+03 -0.31422E-03 -0.80075E-06 200 0.989E-03 0.152E-03
DAV: 13 -0.111150892522E+03 -0.12535E-03 -0.44034E-06 192 0.624E-03 0.150E-03
DAV: 14 -0.111150938710E+03 -0.46188E-04 -0.16759E-06 216 0.358E-03 0.957E-04
DAV: 15 -0.111150969886E+03 -0.31176E-04 -0.11277E-06 192 0.271E-03 0.509E-04
DAV: 16 -0.111150987817E+03 -0.17931E-04 -0.54386E-07 208 0.186E-03 0.389E-04
DAV: 17 -0.111151001230E+03 -0.13413E-04 -0.42728E-07 204 0.144E-03 0.271E-04
DAV: 18 -0.111151008530E+03 -0.72997E-05 -0.20313E-07 200 0.104E-03
67 F= -.11115101E+03 E0= -.11115294E+03 d E =-.296615E-01 mag= 2.0000
curvature: -15.66 expect dE=-0.164E+01 dE for cont linesearch -0.884E-03
trial: gam= 3.94804 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.431E-02 (trialstep = 0.289E-01)
search vector abs. value= 0.527E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111152149948E+03 -0.11487E-02 -0.53064E-01 224 0.287E+00 0.147E-01
DAV: 2 -0.111153830721E+03 -0.16808E-02 -0.12108E-02 212 0.363E-01 0.793E-02
DAV: 3 -0.111154204372E+03 -0.37365E-03 -0.24788E-04 264 0.612E-02 0.484E-02
DAV: 4 -0.111153839290E+03 0.36508E-03 -0.10243E-04 256 0.448E-02 0.176E-02
DAV: 5 -0.111154225287E+03 -0.38600E-03 -0.31542E-05 256 0.214E-02 0.825E-03
DAV: 6 -0.111154290142E+03 -0.64855E-04 -0.25833E-06 208 0.617E-03 0.492E-03
DAV: 7 -0.111154360501E+03 -0.70359E-04 -0.17276E-06 200 0.446E-03 0.222E-03
DAV: 8 -0.111154404184E+03 -0.43683E-04 -0.63655E-07 220 0.283E-03 0.976E-04
DAV: 9 -0.111154442613E+03 -0.38429E-04 -0.35167E-07 200 0.205E-03 0.539E-04
DAV: 10 -0.111154462012E+03 -0.19399E-04 -0.16942E-07 224 0.126E-03 0.382E-04
DAV: 11 -0.111154482937E+03 -0.20925E-04 -0.17179E-07 208 0.111E-03 0.255E-04
DAV: 12 -0.111154493898E+03 -0.10961E-04 -0.96757E-08 232 0.778E-04 0.189E-04
DAV: 13 -0.111154501738E+03 -0.78398E-05 -0.12001E-07 192 0.774E-04
68 F= -.11115450E+03 E0= -.11115643E+03 d E =-.349321E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003493 1 .order -0.003502 -0.003524 -0.003479
step: 0.1155(harm= 2.2741) dis= 0.02572 next Energy= -111.289727 (dE=-0.139E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111150388201E+03 0.41057E-02 -0.47731E+00 208 0.862E+00 0.444E-01
DAV: 2 -0.111161436844E+03 -0.11049E-01 -0.11013E-01 212 0.110E+00 0.239E-01
DAV: 3 -0.111162683515E+03 -0.12467E-02 -0.22994E-03 264 0.188E-01 0.145E-01
DAV: 4 -0.111161634124E+03 0.10494E-02 -0.94889E-04 248 0.136E-01 0.516E-02
DAV: 5 -0.111163167357E+03 -0.15332E-02 -0.28068E-04 240 0.632E-02 0.250E-02
DAV: 6 -0.111163525099E+03 -0.35774E-03 -0.22833E-05 208 0.187E-02 0.147E-02
DAV: 7 -0.111163858452E+03 -0.33335E-03 -0.89426E-06 200 0.113E-02 0.727E-03
DAV: 8 -0.111164080482E+03 -0.22203E-03 -0.45730E-06 200 0.802E-03 0.295E-03
DAV: 9 -0.111164256221E+03 -0.17574E-03 -0.23209E-06 192 0.549E-03 0.167E-03
DAV: 10 -0.111164353910E+03 -0.97689E-04 -0.11091E-06 208 0.348E-03 0.113E-03
DAV: 11 -0.111164456413E+03 -0.10250E-03 -0.12410E-06 184 0.329E-03 0.784E-04
DAV: 12 -0.111164492988E+03 -0.36575E-04 -0.53404E-07 232 0.201E-03 0.607E-04
DAV: 13 -0.111164539548E+03 -0.46560E-04 -0.86221E-07 192 0.218E-03 0.368E-04
DAV: 14 -0.111164559695E+03 -0.20148E-04 -0.39765E-07 220 0.157E-03 0.239E-04
DAV: 15 -0.111164561809E+03 -0.21139E-05 -0.14000E-07 216 0.952E-04
69 F= -.11116456E+03 E0= -.11116649E+03 d E =-.135533E-01 mag= 2.0000
curvature: -3.72 expect dE=-0.411E+00 dE for cont linesearch -0.881E-02
ZBRENT: increasing intervall
opt : 0.2889 next Energy= -111.182418 (dE=-0.314E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111132430566E+03 0.32129E-01 -0.19061E+01 208 0.173E+01 0.898E-01
DAV: 2 -0.111173954530E+03 -0.41524E-01 -0.45558E-01 212 0.223E+00 0.484E-01
DAV: 3 -0.111176074401E+03 -0.21199E-02 -0.99975E-03 272 0.399E-01 0.294E-01
DAV: 4 -0.111174015079E+03 0.20593E-02 -0.42121E-03 248 0.287E-01 0.103E-01
DAV: 5 -0.111177793995E+03 -0.37789E-02 -0.11916E-03 236 0.130E-01 0.527E-02
DAV: 6 -0.111178970982E+03 -0.11770E-02 -0.13652E-04 248 0.449E-02 0.299E-02
DAV: 7 -0.111179710102E+03 -0.73912E-03 -0.22052E-05 232 0.195E-02 0.176E-02
DAV: 8 -0.111180442906E+03 -0.73280E-03 -0.24024E-05 208 0.174E-02 0.655E-03
DAV: 9 -0.111180826636E+03 -0.38373E-03 -0.53976E-06 216 0.896E-03 0.353E-03
DAV: 10 -0.111181114894E+03 -0.28826E-03 -0.35316E-06 176 0.625E-03 0.247E-03
DAV: 11 -0.111181354692E+03 -0.23980E-03 -0.27337E-06 184 0.549E-03 0.175E-03
DAV: 12 -0.111181527108E+03 -0.17242E-03 -0.26320E-06 200 0.492E-03 0.111E-03
DAV: 13 -0.111181659190E+03 -0.13208E-03 -0.30651E-06 180 0.444E-03 0.913E-04
DAV: 14 -0.111181689522E+03 -0.30331E-04 -0.91892E-07 232 0.259E-03 0.632E-04
DAV: 15 -0.111181704080E+03 -0.14559E-04 -0.47749E-07 184 0.189E-03 0.405E-04
DAV: 16 -0.111181725379E+03 -0.21299E-04 -0.41009E-07 196 0.161E-03 0.308E-04
DAV: 17 -0.111181728844E+03 -0.34644E-05 -0.14465E-07 224 0.932E-04
70 F= -.11118173E+03 E0= -.11118366E+03 d E =-.307203E-01 mag= 2.0000
curvature: -7.54 expect dE=-0.101E+01 dE for cont linesearch -0.992E-02
ZBRENT: increasing intervall
opt : 0.6355 next Energy= -111.200731 (dE=-0.497E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110996108521E+03 0.18562E+00 -0.75767E+01 212 0.344E+01 0.186E+00
DAV: 2 -0.111179645822E+03 -0.18354E+00 -0.20727E+00 220 0.475E+00 0.102E+00
DAV: 3 -0.111179409037E+03 0.23678E-03 -0.48078E-02 280 0.909E-01 0.619E-01
DAV: 4 -0.111174272685E+03 0.51364E-02 -0.26211E-02 240 0.700E-01 0.229E-01
DAV: 5 -0.111182757708E+03 -0.84850E-02 -0.56619E-03 248 0.303E-01 0.124E-01
DAV: 6 -0.111186492078E+03 -0.37344E-02 -0.14920E-03 240 0.142E-01 0.615E-02
DAV: 7 -0.111187972368E+03 -0.14803E-02 -0.13692E-04 272 0.549E-02 0.407E-02
DAV: 8 -0.111190061249E+03 -0.20889E-02 -0.98056E-05 240 0.373E-02 0.186E-02
DAV: 9 -0.111191263625E+03 -0.12024E-02 -0.29124E-05 248 0.200E-02 0.797E-03
DAV: 10 -0.111191992072E+03 -0.72845E-03 -0.12493E-05 192 0.124E-02 0.525E-03
DAV: 11 -0.111192554918E+03 -0.56285E-03 -0.74769E-06 192 0.943E-03 0.420E-03
DAV: 12 -0.111193143589E+03 -0.58867E-03 -0.12886E-05 200 0.113E-02 0.245E-03
DAV: 13 -0.111193402882E+03 -0.25929E-03 -0.67217E-06 196 0.790E-03 0.179E-03
DAV: 14 -0.111193522389E+03 -0.11951E-03 -0.29115E-06 200 0.448E-03 0.148E-03
DAV: 15 -0.111193575100E+03 -0.52711E-04 -0.11085E-06 196 0.287E-03 0.996E-04
DAV: 16 -0.111193594148E+03 -0.19048E-04 -0.91103E-07 192 0.272E-03 0.534E-04
DAV: 17 -0.111193644895E+03 -0.50746E-04 -0.66828E-07 196 0.214E-03 0.490E-04
DAV: 18 -0.111193655468E+03 -0.10574E-04 -0.31280E-07 216 0.145E-03 0.358E-04
DAV: 19 -0.111193659862E+03 -0.43939E-05 -0.14754E-07 208 0.989E-04
71 F= -.11119366E+03 E0= -.11119559E+03 d E =-.426513E-01 mag= 2.0000
curvature: -14.44 expect dE=-0.353E+01 dE for cont linesearch -0.282E-02
trial: gam= 1.22998 g(F)= 0.244E+00 g(S)= 0.000E+00 ort =-0.321E-01 (trialstep = 0.973E-01)
search vector abs. value= 0.814E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111186096391E+03 0.75591E-02 -0.93655E+00 208 0.121E+01 0.626E-01
DAV: 2 -0.111206551988E+03 -0.20456E-01 -0.21565E-01 216 0.154E+00 0.330E-01
DAV: 3 -0.111208131306E+03 -0.15793E-02 -0.44135E-03 288 0.258E-01 0.202E-01
DAV: 4 -0.111206267293E+03 0.18640E-02 -0.20563E-03 256 0.204E-01 0.707E-02
DAV: 5 -0.111208806964E+03 -0.25397E-02 -0.59287E-04 236 0.915E-02 0.389E-02
DAV: 6 -0.111209464195E+03 -0.65723E-03 -0.92019E-05 248 0.396E-02 0.219E-02
DAV: 7 -0.111209980398E+03 -0.51620E-03 -0.15979E-05 216 0.158E-02 0.126E-02
DAV: 8 -0.111210486623E+03 -0.50622E-03 -0.13547E-05 208 0.129E-02 0.484E-03
DAV: 9 -0.111210789944E+03 -0.30332E-03 -0.40380E-06 216 0.691E-03 0.250E-03
DAV: 10 -0.111210989095E+03 -0.19915E-03 -0.16875E-06 192 0.390E-03 0.162E-03
DAV: 11 -0.111211189385E+03 -0.20029E-03 -0.22509E-06 208 0.391E-03 0.112E-03
DAV: 12 -0.111211269759E+03 -0.80374E-04 -0.91660E-07 208 0.245E-03 0.810E-04
DAV: 13 -0.111211385974E+03 -0.11621E-03 -0.21122E-06 188 0.337E-03 0.524E-04
DAV: 14 -0.111211413063E+03 -0.27089E-04 -0.58440E-07 228 0.192E-03 0.442E-04
DAV: 15 -0.111211420549E+03 -0.74864E-05 -0.23077E-07 216 0.121E-03
72 F= -.11121142E+03 E0= -.11121335E+03 d E =-.177607E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.017761 1 .order -0.017730 -0.019909 -0.015551
step: 0.3891(harm= 0.4444) dis= 0.10016 next Energy= -111.239143 (dE=-0.455E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111013798878E+03 0.19761E+00 -0.83658E+01 208 0.361E+01 0.195E+00
DAV: 2 -0.111217330915E+03 -0.20353E+00 -0.23010E+00 232 0.501E+00 0.107E+00
DAV: 3 -0.111215370664E+03 0.19603E-02 -0.43654E-02 280 0.901E-01 0.649E-01
DAV: 4 -0.111208589316E+03 0.67813E-02 -0.30318E-02 256 0.741E-01 0.250E-01
DAV: 5 -0.111217572659E+03 -0.89833E-02 -0.59532E-03 248 0.309E-01 0.135E-01
DAV: 6 -0.111221517348E+03 -0.39447E-02 -0.19034E-03 248 0.157E-01 0.638E-02
DAV: 7 -0.111223305057E+03 -0.17877E-02 -0.16308E-04 288 0.593E-02 0.420E-02
DAV: 8 -0.111225881842E+03 -0.25768E-02 -0.11611E-04 240 0.398E-02 0.197E-02
DAV: 9 -0.111227338845E+03 -0.14570E-02 -0.32509E-05 272 0.203E-02 0.829E-03
DAV: 10 -0.111228257824E+03 -0.91898E-03 -0.14077E-05 200 0.126E-02 0.534E-03
DAV: 11 -0.111228903617E+03 -0.64579E-03 -0.68410E-06 216 0.754E-03 0.449E-03
DAV: 12 -0.111229661263E+03 -0.75765E-03 -0.14381E-05 200 0.986E-03 0.255E-03
DAV: 13 -0.111229947412E+03 -0.28615E-03 -0.55898E-06 216 0.665E-03 0.172E-03
DAV: 14 -0.111230106271E+03 -0.15886E-03 -0.30433E-06 192 0.456E-03 0.141E-03
DAV: 15 -0.111230186256E+03 -0.79985E-04 -0.12548E-06 208 0.297E-03 0.102E-03
DAV: 16 -0.111230214628E+03 -0.28372E-04 -0.88464E-07 184 0.271E-03 0.557E-04
DAV: 17 -0.111230274471E+03 -0.59842E-04 -0.70529E-07 204 0.238E-03 0.464E-04
DAV: 18 -0.111230288498E+03 -0.14027E-04 -0.28221E-07 208 0.154E-03 0.379E-04
DAV: 19 -0.111230294255E+03 -0.57574E-05 -0.14144E-07 216 0.107E-03
73 F= -.11123029E+03 E0= -.11123223E+03 d E =-.366344E-01 mag= 2.0000
curvature: -8.61 expect dE=-0.342E+01 dE for cont linesearch -0.231E-02
trial: gam= 0.48360 g(F)= 0.397E+00 g(S)= 0.000E+00 ort =-0.467E-01 (trialstep = 0.156E+00)
search vector abs. value= 0.226E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111267030624E+03 -0.36742E-01 -0.68866E+00 208 0.104E+01 0.552E-01
DAV: 2 -0.111281535860E+03 -0.14505E-01 -0.15435E-01 228 0.134E+00 0.285E-01
DAV: 3 -0.111282307441E+03 -0.77158E-03 -0.31661E-03 264 0.224E-01 0.173E-01
DAV: 4 -0.111280786608E+03 0.15208E-02 -0.17877E-03 248 0.183E-01 0.707E-02
DAV: 5 -0.111282683656E+03 -0.18970E-02 -0.39932E-04 256 0.809E-02 0.363E-02
DAV: 6 -0.111283284036E+03 -0.60038E-03 -0.13549E-04 244 0.463E-02 0.186E-02
DAV: 7 -0.111283741831E+03 -0.45779E-03 -0.15887E-05 232 0.168E-02 0.108E-02
DAV: 8 -0.111284213776E+03 -0.47195E-03 -0.15436E-05 216 0.137E-02 0.447E-03
DAV: 9 -0.111284488135E+03 -0.27436E-03 -0.28647E-06 208 0.606E-03 0.213E-03
DAV: 10 -0.111284687392E+03 -0.19926E-03 -0.14263E-06 184 0.372E-03 0.144E-03
DAV: 11 -0.111284876041E+03 -0.18865E-03 -0.13649E-06 192 0.284E-03 0.109E-03
DAV: 12 -0.111285025384E+03 -0.14934E-03 -0.15196E-06 196 0.292E-03 0.600E-04
DAV: 13 -0.111285092924E+03 -0.67540E-04 -0.87617E-07 216 0.225E-03 0.473E-04
DAV: 14 -0.111285127340E+03 -0.34416E-04 -0.51800E-07 216 0.164E-03 0.384E-04
DAV: 15 -0.111285145030E+03 -0.17691E-04 -0.26744E-07 216 0.115E-03 0.213E-04
DAV: 16 -0.111285154590E+03 -0.95600E-05 -0.14283E-07 216 0.892E-04
74 F= -.11128515E+03 E0= -.11128709E+03 d E =-.548603E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.054860 1 .order -0.054881 -0.058243 -0.051519
step: 0.6225(harm= 1.3481) dis= 0.07766 next Energy= -111.482544 (dE=-0.252E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111260803975E+03 0.24341E-01 -0.61883E+01 208 0.313E+01 0.166E+00
DAV: 2 -0.111396263547E+03 -0.13546E+00 -0.15223E+00 236 0.417E+00 0.897E-01
DAV: 3 -0.111394980936E+03 0.12826E-02 -0.30360E-02 272 0.714E-01 0.539E-01
DAV: 4 -0.111389457813E+03 0.55231E-02 -0.19415E-02 248 0.584E-01 0.210E-01
DAV: 5 -0.111397196186E+03 -0.77384E-02 -0.39220E-03 272 0.249E-01 0.110E-01
DAV: 6 -0.111400230009E+03 -0.30338E-02 -0.12325E-03 240 0.136E-01 0.552E-02
DAV: 7 -0.111402033959E+03 -0.18040E-02 -0.11902E-04 296 0.503E-02 0.339E-02
DAV: 8 -0.111404162059E+03 -0.21281E-02 -0.10573E-04 240 0.376E-02 0.149E-02
DAV: 9 -0.111405303854E+03 -0.11418E-02 -0.18298E-05 240 0.158E-02 0.751E-03
DAV: 10 -0.111406152208E+03 -0.84835E-03 -0.13813E-05 192 0.119E-02 0.426E-03
DAV: 11 -0.111406702764E+03 -0.55056E-03 -0.45226E-06 208 0.612E-03 0.366E-03
DAV: 12 -0.111407421154E+03 -0.71839E-03 -0.96182E-06 192 0.705E-03 0.221E-03
DAV: 13 -0.111407714616E+03 -0.29346E-03 -0.40056E-06 232 0.514E-03 0.141E-03
DAV: 14 -0.111407902290E+03 -0.18767E-03 -0.27103E-06 196 0.423E-03 0.129E-03
DAV: 15 -0.111407995945E+03 -0.93655E-04 -0.13791E-06 216 0.274E-03 0.898E-04
DAV: 16 -0.111408046641E+03 -0.50696E-04 -0.87682E-07 220 0.246E-03 0.419E-04
DAV: 17 -0.111408084498E+03 -0.37857E-04 -0.63948E-07 204 0.186E-03 0.420E-04
DAV: 18 -0.111408102657E+03 -0.18158E-04 -0.20331E-07 240 0.110E-03 0.268E-04
DAV: 19 -0.111408113082E+03 -0.10425E-04 -0.15427E-07 208 0.101E-03 0.173E-04
DAV: 20 -0.111408125082E+03 -0.12000E-04 -0.85115E-08 224 0.707E-04 0.125E-04
DAV: 21 -0.111408128802E+03 -0.37198E-05 -0.40357E-08 224 0.496E-04
75 F= -.11140813E+03 E0= -.11141006E+03 d E =-.177835E+00 mag= 2.0000
curvature: -2.56 expect dE=-0.576E+00 dE for cont linesearch -0.426E-01
ZBRENT: increasing intervall
opt : 1.5563 next Energy= -111.460880 (dE=-0.231E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110736251903E+03 0.67187E+00 -0.24498E+02 208 0.622E+01 0.348E+00
DAV: 2 -0.111461958881E+03 -0.72571E+00 -0.81086E+00 236 0.950E+00 0.207E+00
DAV: 3 -0.111432711912E+03 0.29247E-01 -0.18592E-01 288 0.179E+00 0.126E+00
DAV: 4 -0.111417676251E+03 0.15036E-01 -0.16685E-01 248 0.161E+00 0.540E-01
DAV: 5 -0.111429722073E+03 -0.12046E-01 -0.22640E-02 264 0.612E-01 0.303E-01
DAV: 6 -0.111434603191E+03 -0.48811E-02 -0.12817E-02 240 0.414E-01 0.120E-01
DAV: 7 -0.111437430104E+03 -0.28269E-02 -0.99447E-04 288 0.145E-01 0.699E-02
DAV: 8 -0.111441037618E+03 -0.36075E-02 -0.58494E-04 224 0.889E-02 0.372E-02
DAV: 9 -0.111443016539E+03 -0.19789E-02 -0.68874E-05 272 0.340E-02 0.224E-02
DAV: 10 -0.111444614305E+03 -0.15978E-02 -0.73277E-05 256 0.322E-02 0.783E-03
DAV: 11 -0.111445487975E+03 -0.87367E-03 -0.91712E-06 216 0.123E-02 0.626E-03
DAV: 12 -0.111446514308E+03 -0.10263E-02 -0.16880E-05 208 0.119E-02 0.513E-03
DAV: 13 -0.111447285126E+03 -0.77082E-03 -0.12110E-05 216 0.926E-03 0.285E-03
DAV: 14 -0.111447730166E+03 -0.44504E-03 -0.86174E-06 216 0.766E-03 0.186E-03
DAV: 15 -0.111447944822E+03 -0.21466E-03 -0.40383E-06 216 0.490E-03 0.143E-03
DAV: 16 -0.111448050587E+03 -0.10576E-03 -0.20376E-06 208 0.383E-03 0.110E-03
DAV: 17 -0.111448137716E+03 -0.87129E-04 -0.17325E-06 208 0.303E-03 0.690E-04
DAV: 18 -0.111448165859E+03 -0.28143E-04 -0.60078E-07 240 0.206E-03 0.448E-04
DAV: 19 -0.111448191976E+03 -0.26116E-04 -0.33168E-07 208 0.152E-03 0.425E-04
DAV: 20 -0.111448217525E+03 -0.25549E-04 -0.23643E-07 216 0.121E-03 0.286E-04
DAV: 21 -0.111448220720E+03 -0.31952E-05 -0.73837E-08 232 0.761E-04
76 F= -.11144822E+03 E0= -.11145015E+03 d E =-.217926E+00 mag= 2.0000
curvature: -3.17 expect dE=-0.157E+01 dE for cont linesearch -0.213E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.1934 next Energy= -111.470579 (dE=-0.240E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111381744313E+03 0.66473E-01 -0.37570E+01 216 0.242E+01 0.130E+00
DAV: 2 -0.111460660961E+03 -0.78917E-01 -0.90485E-01 228 0.320E+00 0.690E-01
DAV: 3 -0.111462283350E+03 -0.16224E-02 -0.18802E-02 272 0.608E-01 0.429E-01
DAV: 4 -0.111460506249E+03 0.17771E-02 -0.15784E-02 256 0.540E-01 0.188E-01
DAV: 5 -0.111464708325E+03 -0.42021E-02 -0.27613E-03 248 0.228E-01 0.104E-01
DAV: 6 -0.111465506838E+03 -0.79851E-03 -0.16336E-03 248 0.159E-01 0.471E-02
DAV: 7 -0.111466046483E+03 -0.53965E-03 -0.16764E-04 272 0.598E-02 0.271E-02
DAV: 8 -0.111466650217E+03 -0.60373E-03 -0.72676E-05 232 0.335E-02 0.138E-02
DAV: 9 -0.111467055227E+03 -0.40501E-03 -0.11549E-05 200 0.148E-02 0.701E-03
DAV: 10 -0.111467317201E+03 -0.26197E-03 -0.10103E-05 176 0.123E-02 0.292E-03
DAV: 11 -0.111467500889E+03 -0.18369E-03 -0.21753E-06 192 0.561E-03 0.254E-03
DAV: 12 -0.111467814337E+03 -0.31345E-03 -0.49325E-06 168 0.645E-03 0.188E-03
DAV: 13 -0.111467956228E+03 -0.14189E-03 -0.25166E-06 176 0.497E-03 0.109E-03
DAV: 14 -0.111468046161E+03 -0.89933E-04 -0.18209E-06 192 0.425E-03 0.900E-04
DAV: 15 -0.111468109419E+03 -0.63259E-04 -0.11556E-06 208 0.297E-03 0.876E-04
DAV: 16 -0.111468135547E+03 -0.26128E-04 -0.48339E-07 224 0.199E-03 0.453E-04
DAV: 17 -0.111468157447E+03 -0.21900E-04 -0.34464E-07 200 0.161E-03 0.246E-04
DAV: 18 -0.111468175301E+03 -0.17854E-04 -0.20311E-07 216 0.114E-03 0.238E-04
DAV: 19 -0.111468182057E+03 -0.67561E-05 -0.83785E-08 224 0.681E-04
77 F= -.11146818E+03 E0= -.11147011E+03 d E =-.237888E+00 mag= 2.0000
curvature: -3.32 expect dE=-0.101E+01 dE for cont linesearch -0.124E-03
trial: gam= 0.43237 g(F)= 0.305E+00 g(S)= 0.000E+00 ort = 0.919E-02 (trialstep = 0.363E+00)
search vector abs. value= 0.735E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111507922426E+03 -0.39747E-01 -0.13698E+01 216 0.148E+01 0.922E-01
DAV: 2 -0.111537576501E+03 -0.29654E-01 -0.34084E-01 248 0.201E+00 0.452E-01
DAV: 3 -0.111538499227E+03 -0.92273E-03 -0.75854E-03 264 0.381E-01 0.274E-01
DAV: 4 -0.111537932638E+03 0.56659E-03 -0.37858E-03 240 0.277E-01 0.965E-02
DAV: 5 -0.111539462417E+03 -0.15298E-02 -0.94900E-04 264 0.126E-01 0.493E-02
DAV: 6 -0.111539786651E+03 -0.32423E-03 -0.19998E-04 256 0.600E-02 0.260E-02
DAV: 7 -0.111539843962E+03 -0.57311E-04 -0.20242E-05 208 0.222E-02 0.153E-02
DAV: 8 -0.111539910900E+03 -0.66937E-04 -0.18788E-05 200 0.172E-02 0.645E-03
DAV: 9 -0.111539974523E+03 -0.63624E-04 -0.36596E-06 208 0.794E-03 0.291E-03
DAV: 10 -0.111540025041E+03 -0.50518E-04 -0.20715E-06 192 0.556E-03 0.175E-03
DAV: 11 -0.111540079833E+03 -0.54792E-04 -0.15498E-06 216 0.411E-03 0.153E-03
DAV: 12 -0.111540103478E+03 -0.23645E-04 -0.83603E-07 224 0.309E-03 0.916E-04
DAV: 13 -0.111540132470E+03 -0.28992E-04 -0.14137E-06 188 0.371E-03 0.106E-03
DAV: 14 -0.111540149050E+03 -0.16580E-04 -0.56790E-07 232 0.210E-03 0.830E-04
DAV: 15 -0.111540154713E+03 -0.56626E-05 -0.33209E-07 216 0.166E-03
78 F= -.11154015E+03 E0= -.11154209E+03 d E =-.719727E-01 mag= 2.0000
trial-energy change: -0.071973 1 .order -0.071586 -0.112228 -0.030945
step: 0.4963(harm= 0.5014) dis= 0.03296 next Energy= -111.545844 (dE=-0.777E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111540746217E+03 -0.59717E-03 -0.18416E+00 208 0.543E+00 0.340E-01
DAV: 2 -0.111545257062E+03 -0.45108E-02 -0.45536E-02 236 0.735E-01 0.165E-01
DAV: 3 -0.111545782552E+03 -0.52549E-03 -0.10652E-03 264 0.142E-01 0.993E-02
DAV: 4 -0.111545567797E+03 0.21476E-03 -0.60890E-04 240 0.112E-01 0.368E-02
DAV: 5 -0.111546049075E+03 -0.48128E-03 -0.13724E-04 244 0.495E-02 0.201E-02
DAV: 6 -0.111546080361E+03 -0.31286E-04 -0.42724E-05 264 0.278E-02 0.102E-02
DAV: 7 -0.111546100725E+03 -0.20364E-04 -0.41528E-06 208 0.951E-03 0.602E-03
DAV: 8 -0.111546116745E+03 -0.16019E-04 -0.33643E-06 208 0.749E-03 0.245E-03
DAV: 9 -0.111546133452E+03 -0.16708E-04 -0.70297E-07 224 0.338E-03 0.115E-03
DAV: 10 -0.111546145989E+03 -0.12537E-04 -0.32393E-07 204 0.213E-03 0.643E-04
DAV: 11 -0.111546161852E+03 -0.15863E-04 -0.31013E-07 224 0.172E-03 0.652E-04
DAV: 12 -0.111546166768E+03 -0.49159E-05 -0.11998E-07 240 0.113E-03
79 F= -.11154617E+03 E0= -.11154810E+03 d E =-.779847E-01 mag= 2.0000
curvature: -0.60 expect dE=-0.175E+00 dE for cont linesearch -0.657E-05
trial: gam= 0.98394 g(F)= 0.293E+00 g(S)= 0.000E+00 ort = 0.285E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111582689663E+03 -0.36528E-01 -0.11322E+01 208 0.135E+01 0.897E-01
DAV: 2 -0.111605878220E+03 -0.23189E-01 -0.27890E-01 212 0.183E+00 0.411E-01
DAV: 3 -0.111605777263E+03 0.10096E-03 -0.84362E-03 268 0.387E-01 0.239E-01
DAV: 4 -0.111605377771E+03 0.39949E-03 -0.46655E-03 248 0.304E-01 0.100E-01
DAV: 5 -0.111606858790E+03 -0.14810E-02 -0.86843E-04 232 0.127E-01 0.603E-02
DAV: 6 -0.111607304079E+03 -0.44529E-03 -0.39124E-04 240 0.842E-02 0.282E-02
DAV: 7 -0.111607628947E+03 -0.32487E-03 -0.51789E-05 232 0.309E-02 0.152E-02
DAV: 8 -0.111607907970E+03 -0.27902E-03 -0.24631E-05 208 0.207E-02 0.701E-03
DAV: 9 -0.111608120110E+03 -0.21214E-03 -0.46293E-06 176 0.797E-03 0.394E-03
DAV: 10 -0.111608325308E+03 -0.20520E-03 -0.31605E-06 168 0.568E-03 0.187E-03
DAV: 11 -0.111608466031E+03 -0.14072E-03 -0.21868E-06 192 0.443E-03 0.160E-03
DAV: 12 -0.111608581156E+03 -0.11512E-03 -0.17765E-06 176 0.346E-03 0.121E-03
DAV: 13 -0.111608676295E+03 -0.95140E-04 -0.22261E-06 216 0.379E-03 0.584E-04
DAV: 14 -0.111608708499E+03 -0.32204E-04 -0.85247E-07 224 0.233E-03 0.569E-04
DAV: 15 -0.111608724576E+03 -0.16077E-04 -0.50853E-07 208 0.154E-03 0.352E-04
DAV: 16 -0.111608737091E+03 -0.12515E-04 -0.38614E-07 224 0.142E-03 0.221E-04
DAV: 17 -0.111608743788E+03 -0.66974E-05 -0.20883E-07 200 0.956E-04
80 F= -.11160874E+03 E0= -.11161068E+03 d E =-.625770E-01 mag= 2.0000
trial-energy change: -0.062577 1 .order -0.061967 -0.083951 -0.039983
step: 0.5078(harm= 0.5412) dis= 0.04083 next Energy= -111.624868 (dE=-0.787E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111609107795E+03 -0.37070E-03 -0.71083E+00 208 0.107E+01 0.717E-01
DAV: 2 -0.111623735462E+03 -0.14628E-01 -0.17531E-01 236 0.145E+00 0.327E-01
DAV: 3 -0.111623826894E+03 -0.91432E-04 -0.47571E-03 264 0.302E-01 0.190E-01
DAV: 4 -0.111623666652E+03 0.16024E-03 -0.31178E-03 256 0.243E-01 0.812E-02
DAV: 5 -0.111624768657E+03 -0.11020E-02 -0.52269E-04 248 0.101E-01 0.479E-02
DAV: 6 -0.111625020000E+03 -0.25134E-03 -0.27911E-04 224 0.707E-02 0.226E-02
DAV: 7 -0.111625197804E+03 -0.17780E-03 -0.31761E-05 224 0.267E-02 0.128E-02
DAV: 8 -0.111625353898E+03 -0.15609E-03 -0.27883E-05 208 0.211E-02 0.646E-03
DAV: 9 -0.111625472223E+03 -0.11833E-03 -0.31855E-06 192 0.729E-03 0.404E-03
DAV: 10 -0.111625595313E+03 -0.12309E-03 -0.30564E-06 176 0.650E-03 0.149E-03
DAV: 11 -0.111625676085E+03 -0.80772E-04 -0.12720E-06 184 0.368E-03 0.146E-03
DAV: 12 -0.111625743569E+03 -0.67484E-04 -0.87457E-07 200 0.254E-03 0.111E-03
DAV: 13 -0.111625818370E+03 -0.74802E-04 -0.16404E-06 208 0.343E-03 0.503E-04
DAV: 14 -0.111625841714E+03 -0.23344E-04 -0.58512E-07 224 0.203E-03 0.680E-04
DAV: 15 -0.111625853320E+03 -0.11606E-04 -0.36708E-07 216 0.137E-03 0.392E-04
DAV: 16 -0.111625863607E+03 -0.10288E-04 -0.35300E-07 224 0.143E-03 0.223E-04
DAV: 17 -0.111625866473E+03 -0.28657E-05 -0.11995E-07 216 0.818E-04
81 F= -.11162587E+03 E0= -.11162780E+03 d E =-.796997E-01 mag= 2.0000
curvature: -0.91 expect dE=-0.159E+00 dE for cont linesearch -0.922E-04
trial: gam= 0.57767 g(F)= 0.176E+00 g(S)= 0.000E+00 ort = 0.101E-01 (trialstep = 0.328E+00)
search vector abs. value= 0.524E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111661933466E+03 -0.36070E-01 -0.62151E+00 208 0.995E+00 0.556E-01
DAV: 2 -0.111673169973E+03 -0.11237E-01 -0.13547E-01 232 0.129E+00 0.303E-01
DAV: 3 -0.111673561716E+03 -0.39174E-03 -0.39207E-03 256 0.265E-01 0.186E-01
DAV: 4 -0.111673352197E+03 0.20952E-03 -0.27706E-03 248 0.242E-01 0.814E-02
DAV: 5 -0.111674428395E+03 -0.10762E-02 -0.52298E-04 264 0.979E-02 0.513E-02
DAV: 6 -0.111674524758E+03 -0.96362E-04 -0.32598E-04 224 0.765E-02 0.206E-02
DAV: 7 -0.111674730584E+03 -0.20583E-03 -0.42826E-05 232 0.238E-02 0.120E-02
DAV: 8 -0.111674869194E+03 -0.13861E-03 -0.72490E-06 176 0.104E-02 0.591E-03
DAV: 9 -0.111675029549E+03 -0.16036E-03 -0.50802E-06 176 0.825E-03 0.211E-03
DAV: 10 -0.111675114958E+03 -0.85409E-04 -0.19817E-06 184 0.532E-03 0.161E-03
DAV: 11 -0.111675208881E+03 -0.93923E-04 -0.19386E-06 188 0.496E-03 0.115E-03
DAV: 12 -0.111675278561E+03 -0.69680E-04 -0.19158E-06 200 0.458E-03 0.730E-04
DAV: 13 -0.111675317283E+03 -0.38722E-04 -0.13391E-06 200 0.329E-03 0.783E-04
DAV: 14 -0.111675336853E+03 -0.19570E-04 -0.83760E-07 216 0.228E-03 0.453E-04
DAV: 15 -0.111675346201E+03 -0.93480E-05 -0.38037E-07 224 0.159E-03
82 F= -.11167535E+03 E0= -.11167728E+03 d E =-.494797E-01 mag= 2.0000
trial-energy change: -0.049480 1 .order -0.049555 -0.059608 -0.039502
step: 0.9734(harm= 0.9734) dis= 0.06613 next Energy= -111.714224 (dE=-0.884E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111665901277E+03 0.94356E-02 -0.24048E+01 208 0.195E+01 0.108E+00
DAV: 2 -0.111709255437E+03 -0.43354E-01 -0.52508E-01 220 0.253E+00 0.594E-01
DAV: 3 -0.111708917904E+03 0.33753E-03 -0.12725E-02 272 0.491E-01 0.363E-01
DAV: 4 -0.111708279408E+03 0.63850E-03 -0.88762E-03 256 0.429E-01 0.150E-01
DAV: 5 -0.111710916721E+03 -0.26373E-02 -0.18002E-03 272 0.181E-01 0.874E-02
DAV: 6 -0.111711272372E+03 -0.35565E-03 -0.94429E-04 232 0.130E-01 0.383E-02
DAV: 7 -0.111711693573E+03 -0.42120E-03 -0.11456E-04 232 0.405E-02 0.225E-02
DAV: 8 -0.111712044625E+03 -0.35105E-03 -0.33959E-05 224 0.220E-02 0.961E-03
DAV: 9 -0.111712366457E+03 -0.32183E-03 -0.84901E-06 176 0.123E-02 0.403E-03
DAV: 10 -0.111712562917E+03 -0.19646E-03 -0.50624E-06 200 0.849E-03 0.295E-03
DAV: 11 -0.111712762568E+03 -0.19965E-03 -0.38412E-06 184 0.797E-03 0.195E-03
DAV: 12 -0.111712947735E+03 -0.18517E-03 -0.76470E-06 204 0.887E-03 0.138E-03
DAV: 13 -0.111713013471E+03 -0.65736E-04 -0.24452E-06 216 0.512E-03 0.111E-03
DAV: 14 -0.111713054117E+03 -0.40646E-04 -0.13601E-06 192 0.325E-03 0.544E-04
DAV: 15 -0.111713081098E+03 -0.26981E-04 -0.80765E-07 224 0.218E-03 0.465E-04
DAV: 16 -0.111713093623E+03 -0.12525E-04 -0.37568E-07 208 0.149E-03 0.296E-04
DAV: 17 -0.111713104978E+03 -0.11355E-04 -0.27164E-07 216 0.117E-03 0.176E-04
DAV: 18 -0.111713111647E+03 -0.66687E-05 -0.12324E-07 208 0.827E-04
83 F= -.11171311E+03 E0= -.11171504E+03 d E =-.872452E-01 mag= 2.0000
curvature: -1.41 expect dE=-0.297E+00 dE for cont linesearch -0.309E-04
trial: gam= 1.24864 g(F)= 0.211E+00 g(S)= 0.000E+00 ort =-0.339E-02 (trialstep = 0.235E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741609877E+03 -0.28505E-01 -0.54893E+00 208 0.927E+00 0.517E-01
DAV: 2 -0.111750638841E+03 -0.90290E-02 -0.10848E-01 228 0.114E+00 0.297E-01
DAV: 3 -0.111750940310E+03 -0.30147E-03 -0.28681E-03 272 0.218E-01 0.180E-01
DAV: 4 -0.111750486435E+03 0.45388E-03 -0.21006E-03 256 0.213E-01 0.652E-02
DAV: 5 -0.111751505712E+03 -0.10193E-02 -0.50739E-04 264 0.872E-02 0.406E-02
DAV: 6 -0.111751586272E+03 -0.80560E-04 -0.13290E-04 236 0.480E-02 0.202E-02
DAV: 7 -0.111751699542E+03 -0.11327E-03 -0.25593E-05 240 0.199E-02 0.106E-02
DAV: 8 -0.111751819749E+03 -0.12021E-03 -0.67679E-06 192 0.115E-02 0.482E-03
DAV: 9 -0.111751910031E+03 -0.90281E-04 -0.33432E-06 208 0.723E-03 0.266E-03
DAV: 10 -0.111751957407E+03 -0.47376E-04 -0.13825E-06 188 0.472E-03 0.147E-03
DAV: 11 -0.111752032012E+03 -0.74605E-04 -0.20517E-06 192 0.456E-03 0.109E-03
DAV: 12 -0.111752057241E+03 -0.25229E-04 -0.64997E-07 224 0.258E-03 0.976E-04
DAV: 13 -0.111752092910E+03 -0.35669E-04 -0.12774E-06 196 0.352E-03 0.542E-04
DAV: 14 -0.111752109927E+03 -0.17017E-04 -0.67218E-07 224 0.218E-03 0.524E-04
DAV: 15 -0.111752112602E+03 -0.26751E-05 -0.25278E-07 232 0.150E-03
84 F= -.11175211E+03 E0= -.11175405E+03 d E =-.390010E-01 mag= 2.0000
trial-energy change: -0.039001 1 .order -0.039170 -0.048604 -0.029736
step: 0.6732(harm= 0.6057) dis= 0.05516 next Energy= -111.778718 (dE=-0.656E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741180286E+03 0.10930E-01 -0.19066E+01 208 0.173E+01 0.963E-01
DAV: 2 -0.111771896526E+03 -0.30716E-01 -0.38138E-01 220 0.213E+00 0.551E-01
DAV: 3 -0.111771604965E+03 0.29156E-03 -0.81864E-03 280 0.380E-01 0.339E-01
DAV: 4 -0.111770710280E+03 0.89468E-03 -0.62392E-03 256 0.363E-01 0.122E-01
DAV: 5 -0.111773005991E+03 -0.22957E-02 -0.16033E-03 256 0.152E-01 0.685E-02
DAV: 6 -0.111773222196E+03 -0.21620E-03 -0.32539E-04 240 0.773E-02 0.361E-02
DAV: 7 -0.111773443061E+03 -0.22087E-03 -0.77920E-05 240 0.347E-02 0.182E-02
DAV: 8 -0.111773676556E+03 -0.23349E-03 -0.16386E-05 192 0.196E-02 0.830E-03
DAV: 9 -0.111773866518E+03 -0.18996E-03 -0.90479E-06 192 0.125E-02 0.414E-03
DAV: 10 -0.111773956282E+03 -0.89764E-04 -0.28644E-06 192 0.671E-03 0.276E-03
DAV: 11 -0.111774120368E+03 -0.16409E-03 -0.63318E-06 180 0.814E-03 0.192E-03
DAV: 12 -0.111774165109E+03 -0.44740E-04 -0.19572E-06 224 0.472E-03 0.170E-03
DAV: 13 -0.111774229077E+03 -0.63968E-04 -0.32245E-06 172 0.676E-03 0.103E-03
DAV: 14 -0.111774263037E+03 -0.33960E-04 -0.20503E-06 208 0.401E-03 0.105E-03
DAV: 15 -0.111774269591E+03 -0.65540E-05 -0.66810E-07 240 0.275E-03
85 F= -.11177427E+03 E0= -.11177620E+03 d E =-.611579E-01 mag= 2.0000
curvature: -1.45 expect dE=-0.137E+00 dE for cont linesearch -0.833E-03
ZBRENT: interpolating
opt : 0.6027 next Energy= -111.775124 (dE=-0.620E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111773780830E+03 0.48221E-03 -0.49367E-01 216 0.277E+00 0.155E-01
DAV: 2 -0.111774865254E+03 -0.10844E-02 -0.10061E-02 240 0.346E-01 0.900E-02
DAV: 3 -0.111775044065E+03 -0.17881E-03 -0.22924E-04 248 0.678E-02 0.546E-02
DAV: 4 -0.111774910546E+03 0.13352E-03 -0.24420E-04 244 0.697E-02 0.223E-02
DAV: 5 -0.111775111231E+03 -0.20068E-03 -0.49785E-05 280 0.280E-02 0.135E-02
DAV: 6 -0.111775116552E+03 -0.53210E-05 -0.17431E-05 208 0.179E-02
86 F= -.11177512E+03 E0= -.11177705E+03 d E =-.620049E-01 mag= 2.0000
curvature: -1.48 expect dE=-0.117E+00 dE for cont linesearch -0.640E-08
trial: gam= 0.26887 g(F)= 0.787E-01 g(S)= 0.000E+00 ort = 0.664E-04 (trialstep = 0.309E+00)
search vector abs. value= 0.152E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111790658377E+03 -0.15547E-01 -0.12779E+00 220 0.449E+00 0.304E-01
DAV: 2 -0.111793337471E+03 -0.26791E-02 -0.32378E-02 228 0.638E-01 0.170E-01
DAV: 3 -0.111793399060E+03 -0.61590E-04 -0.10265E-03 264 0.134E-01 0.990E-02
DAV: 4 -0.111793280315E+03 0.11874E-03 -0.63283E-04 240 0.109E-01 0.338E-02
DAV: 5 -0.111793529441E+03 -0.24913E-03 -0.13210E-04 272 0.481E-02 0.189E-02
DAV: 6 -0.111793547291E+03 -0.17850E-04 -0.27855E-05 216 0.213E-02 0.939E-03
DAV: 7 -0.111793555337E+03 -0.80463E-05 -0.36501E-06 208 0.854E-03
87 F= -.11179356E+03 E0= -.11179549E+03 d E =-.184388E-01 mag= 2.0000
trial-energy change: -0.018439 1 .order -0.018505 -0.024286 -0.012724
step: 0.6759(harm= 0.6483) dis= 0.01318 next Energy= -111.801014 (dE=-0.259E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111796478351E+03 -0.29311E-02 -0.18099E+00 208 0.534E+00 0.366E-01
DAV: 2 -0.111800182489E+03 -0.37041E-02 -0.46258E-02 248 0.760E-01 0.203E-01
DAV: 3 -0.111800160797E+03 0.21692E-04 -0.13897E-03 244 0.158E-01 0.118E-01
DAV: 4 -0.111800003484E+03 0.15731E-03 -0.92114E-04 236 0.131E-01 0.401E-02
DAV: 5 -0.111800328839E+03 -0.32536E-03 -0.18654E-04 232 0.575E-02 0.229E-02
DAV: 6 -0.111800363163E+03 -0.34324E-04 -0.45544E-05 224 0.268E-02 0.114E-02
DAV: 7 -0.111800382700E+03 -0.19537E-04 -0.47696E-06 200 0.102E-02 0.680E-03
DAV: 8 -0.111800405661E+03 -0.22962E-04 -0.56690E-06 184 0.987E-03 0.300E-03
DAV: 9 -0.111800428083E+03 -0.22421E-04 -0.13994E-06 216 0.575E-03 0.206E-03
DAV: 10 -0.111800445693E+03 -0.17610E-04 -0.14750E-06 168 0.652E-03 0.126E-03
DAV: 11 -0.111800471268E+03 -0.25575E-04 -0.16417E-06 208 0.545E-03 0.139E-03
DAV: 12 -0.111800482346E+03 -0.11079E-04 -0.69040E-07 216 0.324E-03 0.804E-04
DAV: 13 -0.111800493027E+03 -0.10681E-04 -0.88332E-07 188 0.298E-03 0.637E-04
DAV: 14 -0.111800500323E+03 -0.72959E-05 -0.36090E-07 224 0.193E-03
88 F= -.11180050E+03 E0= -.11180243E+03 d E =-.253838E-01 mag= 2.0000
curvature: -0.62 expect dE=-0.412E-01 dE for cont linesearch -0.439E-04
trial: gam= 0.87801 g(F)= 0.661E-01 g(S)= 0.000E+00 ort =-0.328E-02 (trialstep = 0.328E+00)
search vector abs. value= 0.178E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111816753917E+03 -0.16261E-01 -0.11221E+00 208 0.414E+00 0.265E-01
DAV: 2 -0.111818610857E+03 -0.18569E-02 -0.20054E-02 232 0.499E-01 0.161E-01
DAV: 3 -0.111818665247E+03 -0.54391E-04 -0.70419E-04 264 0.108E-01 0.886E-02
DAV: 4 -0.111818509770E+03 0.15548E-03 -0.42720E-04 256 0.835E-02 0.282E-02
DAV: 5 -0.111818836554E+03 -0.32678E-03 -0.83832E-05 256 0.354E-02 0.142E-02
DAV: 6 -0.111818855593E+03 -0.19039E-04 -0.12858E-05 208 0.147E-02 0.651E-03
DAV: 7 -0.111818887106E+03 -0.31513E-04 -0.41914E-06 208 0.835E-03 0.291E-03
DAV: 8 -0.111818905525E+03 -0.18419E-04 -0.12487E-06 216 0.444E-03 0.150E-03
DAV: 9 -0.111818924845E+03 -0.19320E-04 -0.45673E-07 224 0.275E-03 0.789E-04
DAV: 10 -0.111818937703E+03 -0.12858E-04 -0.23196E-07 216 0.182E-03 0.437E-04
DAV: 11 -0.111818948868E+03 -0.11165E-04 -0.12641E-07 216 0.111E-03 0.286E-04
DAV: 12 -0.111818955711E+03 -0.68433E-05 -0.78118E-08 224 0.810E-04
89 F= -.11181896E+03 E0= -.11182089E+03 d E =-.184554E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.018455 1 .order -0.018494 -0.020702 -0.016287
step: 1.3100(harm= 1.5356) dis= 0.03406 next Energy= -111.849034 (dE=-0.485E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111833629662E+03 -0.14681E-01 -0.10084E+01 208 0.124E+01 0.811E-01
DAV: 2 -0.111847306553E+03 -0.13677E-01 -0.18182E-01 220 0.150E+00 0.484E-01
DAV: 3 -0.111846508840E+03 0.79771E-03 -0.57577E-03 264 0.318E-01 0.272E-01
DAV: 4 -0.111846123869E+03 0.38497E-03 -0.39045E-03 252 0.253E-01 0.875E-02
DAV: 5 -0.111847580074E+03 -0.14562E-02 -0.75569E-04 248 0.106E-01 0.425E-02
DAV: 6 -0.111847697058E+03 -0.11698E-03 -0.12711E-04 248 0.436E-02 0.199E-02
DAV: 7 -0.111847840324E+03 -0.14327E-03 -0.23346E-05 212 0.205E-02 0.906E-03
DAV: 8 -0.111847925632E+03 -0.85308E-04 -0.69454E-06 200 0.110E-02 0.393E-03
DAV: 9 -0.111848007741E+03 -0.82108E-04 -0.21975E-06 224 0.632E-03 0.206E-03
DAV: 10 -0.111848067960E+03 -0.60220E-04 -0.12273E-06 196 0.449E-03 0.115E-03
DAV: 11 -0.111848116999E+03 -0.49038E-04 -0.74250E-07 224 0.292E-03 0.857E-04
DAV: 12 -0.111848158938E+03 -0.41939E-04 -0.63871E-07 208 0.254E-03 0.600E-04
DAV: 13 -0.111848202201E+03 -0.43264E-04 -0.80222E-07 216 0.256E-03 0.484E-04
DAV: 14 -0.111848221147E+03 -0.18945E-04 -0.42230E-07 232 0.211E-03 0.285E-04
DAV: 15 -0.111848233538E+03 -0.12392E-04 -0.30042E-07 216 0.153E-03 0.340E-04
DAV: 16 -0.111848238864E+03 -0.53256E-05 -0.11052E-07 224 0.981E-04
90 F= -.11184824E+03 E0= -.11185017E+03 d E =-.477385E-01 mag= 2.0000
curvature: -2.09 expect dE=-0.235E+00 dE for cont linesearch -0.118E-02
trial: gam= 1.42722 g(F)= 0.113E+00 g(S)= 0.000E+00 ort = 0.100E-01 (trialstep = 0.185E+00)
search vector abs. value= 0.504E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111866340991E+03 -0.18107E-01 -0.10456E+00 216 0.402E+00 0.272E-01
DAV: 2 -0.111868081319E+03 -0.17403E-02 -0.20371E-02 220 0.511E-01 0.159E-01
DAV: 3 -0.111868177912E+03 -0.96593E-04 -0.91352E-04 272 0.118E-01 0.916E-02
DAV: 4 -0.111868006492E+03 0.17142E-03 -0.37433E-04 244 0.864E-02 0.291E-02
DAV: 5 -0.111868277719E+03 -0.27123E-03 -0.85056E-05 264 0.359E-02 0.159E-02
DAV: 6 -0.111868341108E+03 -0.63389E-04 -0.12563E-05 192 0.163E-02 0.756E-03
DAV: 7 -0.111868340030E+03 0.10786E-05 -0.55435E-06 200 0.965E-03
91 F= -.11186834E+03 E0= -.11187027E+03 d E =-.201012E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.020101 1 .order -0.020170 -0.023490 -0.016850
step: 0.7404(harm= 0.6548) dis= 0.03625 next Energy= -111.895080 (dE=-0.468E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111875499018E+03 -0.71579E-02 -0.94135E+00 212 0.120E+01 0.830E-01
DAV: 2 -0.111888259145E+03 -0.12760E-01 -0.18541E-01 236 0.154E+00 0.482E-01
DAV: 3 -0.111887703901E+03 0.55524E-03 -0.72699E-03 252 0.338E-01 0.285E-01
DAV: 4 -0.111887086534E+03 0.61737E-03 -0.31148E-03 224 0.247E-01 0.932E-02
DAV: 5 -0.111888441799E+03 -0.13553E-02 -0.74018E-04 232 0.106E-01 0.466E-02
DAV: 6 -0.111888749036E+03 -0.30724E-03 -0.10250E-04 216 0.438E-02 0.218E-02
DAV: 7 -0.111888786527E+03 -0.37491E-04 -0.28929E-05 208 0.216E-02 0.108E-02
DAV: 8 -0.111888871482E+03 -0.84955E-04 -0.52989E-06 168 0.131E-02 0.560E-03
DAV: 9 -0.111888949894E+03 -0.78413E-04 -0.58095E-06 176 0.111E-02 0.288E-03
DAV: 10 -0.111888997874E+03 -0.47979E-04 -0.22708E-06 184 0.662E-03 0.209E-03
DAV: 11 -0.111889074522E+03 -0.76649E-04 -0.30387E-06 176 0.719E-03 0.146E-03
DAV: 12 -0.111889120090E+03 -0.45568E-04 -0.19849E-06 216 0.533E-03 0.116E-03
DAV: 13 -0.111889165456E+03 -0.45366E-04 -0.23710E-06 200 0.597E-03 0.710E-04
DAV: 14 -0.111889183573E+03 -0.18117E-04 -0.10277E-06 232 0.319E-03 0.834E-04
DAV: 15 -0.111889192039E+03 -0.84666E-05 -0.37382E-07 208 0.194E-03
92 F= -.11188919E+03 E0= -.11189112E+03 d E =-.409532E-01 mag= 2.0000
curvature: -1.26 expect dE=-0.199E+00 dE for cont linesearch -0.622E-03
trial: gam= 1.83249 g(F)= 0.158E+00 g(S)= 0.000E+00 ort =-0.158E-01 (trialstep = 0.833E-01)
search vector abs. value= 0.179E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111897335588E+03 -0.81520E-02 -0.66942E-01 224 0.324E+00 0.214E-01
DAV: 2 -0.111898576569E+03 -0.12410E-02 -0.12658E-02 220 0.401E-01 0.127E-01
DAV: 3 -0.111898733899E+03 -0.15733E-03 -0.52017E-04 260 0.927E-02 0.707E-02
DAV: 4 -0.111898615617E+03 0.11828E-03 -0.26698E-04 248 0.714E-02 0.211E-02
DAV: 5 -0.111898855475E+03 -0.23986E-03 -0.50419E-05 256 0.293E-02 0.126E-02
DAV: 6 -0.111898889392E+03 -0.33917E-04 -0.17757E-05 216 0.171E-02 0.583E-03
DAV: 7 -0.111898901212E+03 -0.11820E-04 -0.21380E-06 224 0.606E-03 0.344E-03
DAV: 8 -0.111898912731E+03 -0.11519E-04 -0.11873E-06 192 0.486E-03 0.131E-03
DAV: 9 -0.111898926074E+03 -0.13344E-04 -0.35916E-07 232 0.243E-03 0.669E-04
DAV: 10 -0.111898931056E+03 -0.49814E-05 -0.11951E-07 216 0.139E-03
93 F= -.11189893E+03 E0= -.11190086E+03 d E =-.973902E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.009739 1 .order -0.009729 -0.010757 -0.008701
step: 0.3330(harm= 0.4356) dis= 0.02952 next Energy= -111.917336 (dE=-0.281E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111906074556E+03 -0.71485E-02 -0.60267E+00 212 0.972E+00 0.643E-01
DAV: 2 -0.111914386760E+03 -0.83122E-02 -0.11338E-01 216 0.120E+00 0.381E-01
DAV: 3 -0.111914527111E+03 -0.14035E-03 -0.46048E-03 256 0.274E-01 0.212E-01
DAV: 4 -0.111914239970E+03 0.28714E-03 -0.22322E-03 240 0.208E-01 0.610E-02
DAV: 5 -0.111915320655E+03 -0.10807E-02 -0.43878E-04 236 0.850E-02 0.365E-02
DAV: 6 -0.111915492540E+03 -0.17188E-03 -0.12896E-04 236 0.464E-02 0.173E-02
DAV: 7 -0.111915550977E+03 -0.58437E-04 -0.15462E-05 208 0.162E-02 0.990E-03
DAV: 8 -0.111915610463E+03 -0.59486E-04 -0.77100E-06 200 0.121E-02 0.384E-03
DAV: 9 -0.111915668743E+03 -0.58281E-04 -0.25400E-06 216 0.655E-03 0.178E-03
DAV: 10 -0.111915701163E+03 -0.32419E-04 -0.91363E-07 192 0.383E-03 0.114E-03
DAV: 11 -0.111915739628E+03 -0.38466E-04 -0.66257E-07 224 0.285E-03 0.772E-04
DAV: 12 -0.111915766166E+03 -0.26537E-04 -0.45284E-07 208 0.202E-03 0.562E-04
DAV: 13 -0.111915798857E+03 -0.32692E-04 -0.68067E-07 216 0.223E-03 0.481E-04
DAV: 14 -0.111915810300E+03 -0.11443E-04 -0.24369E-07 224 0.150E-03 0.292E-04
DAV: 15 -0.111915820564E+03 -0.10263E-04 -0.24095E-07 204 0.130E-03 0.238E-04
DAV: 16 -0.111915826085E+03 -0.55216E-05 -0.11051E-07 232 0.826E-04
94 F= -.11191583E+03 E0= -.11191776E+03 d E =-.266340E-01 mag= 2.0000
curvature: -2.76 expect dE=-0.399E+00 dE for cont linesearch -0.141E-02
ZBRENT: extrapolating
opt : 0.4348 next Energy= -111.917366 (dE=-0.282E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111915175973E+03 0.64459E-03 -0.10014E+00 216 0.396E+00 0.261E-01
DAV: 2 -0.111916897927E+03 -0.17220E-02 -0.18840E-02 220 0.490E-01 0.155E-01
DAV: 3 -0.111917086226E+03 -0.18830E-03 -0.76675E-04 264 0.112E-01 0.861E-02
DAV: 4 -0.111916935304E+03 0.15092E-03 -0.39012E-04 248 0.865E-02 0.253E-02
DAV: 5 -0.111917264929E+03 -0.32962E-03 -0.75636E-05 248 0.359E-02 0.152E-02
DAV: 6 -0.111917309022E+03 -0.44093E-04 -0.23951E-05 232 0.200E-02 0.705E-03
DAV: 7 -0.111917323831E+03 -0.14809E-04 -0.30094E-06 208 0.717E-03 0.411E-03
DAV: 8 -0.111917339797E+03 -0.15966E-04 -0.15965E-06 204 0.564E-03 0.157E-03
DAV: 9 -0.111917355904E+03 -0.16107E-04 -0.48900E-07 232 0.287E-03 0.770E-04
DAV: 10 -0.111917362910E+03 -0.70055E-05 -0.17129E-07 216 0.165E-03
95 F= -.11191736E+03 E0= -.11191930E+03 d E =-.281709E-01 mag= 2.0000
curvature: -3.01 expect dE=-0.541E+00 dE for cont linesearch -0.513E-06
trial: gam= 0.61156 g(F)= 0.180E+00 g(S)= 0.000E+00 ort = 0.553E-03 (trialstep = 0.154E+00)
search vector abs. value= 0.850E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111938273434E+03 -0.20918E-01 -0.10672E+00 212 0.414E+00 0.283E-01
DAV: 2 -0.111940296358E+03 -0.20229E-02 -0.22721E-02 224 0.544E-01 0.169E-01
DAV: 3 -0.111940509527E+03 -0.21317E-03 -0.82769E-04 256 0.118E-01 0.966E-02
DAV: 4 -0.111940358817E+03 0.15071E-03 -0.48386E-04 256 0.940E-02 0.293E-02
DAV: 5 -0.111940688596E+03 -0.32978E-03 -0.94734E-05 248 0.424E-02 0.170E-02
DAV: 6 -0.111940729926E+03 -0.41331E-04 -0.35348E-05 232 0.245E-02 0.820E-03
DAV: 7 -0.111940735762E+03 -0.58358E-05 -0.36172E-06 200 0.857E-03
96 F= -.11194074E+03 E0= -.11194267E+03 d E =-.233729E-01 mag= 2.0000
trial-energy change: -0.023373 1 .order -0.023421 -0.027647 -0.019196
step: 0.5516(harm= 0.5023) dis= 0.03875 next Energy= -111.964768 (dE=-0.474E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111949915681E+03 -0.91858E-02 -0.71670E+00 208 0.107E+01 0.736E-01
DAV: 2 -0.111961230706E+03 -0.11315E-01 -0.15346E-01 240 0.141E+00 0.436E-01
DAV: 3 -0.111961284167E+03 -0.53462E-04 -0.49663E-03 220 0.298E-01 0.249E-01
DAV: 4 -0.111960934627E+03 0.34954E-03 -0.31138E-03 240 0.235E-01 0.764E-02
DAV: 5 -0.111962088718E+03 -0.11541E-02 -0.58393E-04 240 0.107E-01 0.425E-02
DAV: 6 -0.111962253639E+03 -0.16492E-03 -0.23413E-04 232 0.612E-02 0.218E-02
DAV: 7 -0.111962285765E+03 -0.32126E-04 -0.21365E-05 224 0.227E-02 0.136E-02
DAV: 8 -0.111962340761E+03 -0.54996E-04 -0.26313E-05 212 0.210E-02 0.628E-03
DAV: 9 -0.111962397334E+03 -0.56573E-04 -0.33491E-06 224 0.964E-03 0.409E-03
DAV: 10 -0.111962430717E+03 -0.33383E-04 -0.32410E-06 192 0.895E-03 0.211E-03
DAV: 11 -0.111962479060E+03 -0.48343E-04 -0.16598E-06 196 0.603E-03 0.190E-03
DAV: 12 -0.111962534857E+03 -0.55797E-04 -0.24171E-06 204 0.643E-03 0.117E-03
DAV: 13 -0.111962562746E+03 -0.27889E-04 -0.16212E-06 216 0.419E-03 0.738E-04
DAV: 14 -0.111962583646E+03 -0.20900E-04 -0.69213E-07 208 0.249E-03 0.537E-04
DAV: 15 -0.111962598450E+03 -0.14805E-04 -0.55410E-07 200 0.166E-03 0.474E-04
DAV: 16 -0.111962608006E+03 -0.95553E-05 -0.24766E-07 224 0.124E-03
97 F= -.11196261E+03 E0= -.11196454E+03 d E =-.452451E-01 mag= 2.0000
curvature: -1.16 expect dE=-0.130E+00 dE for cont linesearch -0.285E-03
trial: gam= 0.78312 g(F)= 0.112E+00 g(S)= 0.000E+00 ort =-0.144E-01 (trialstep = 0.233E+00)
search vector abs. value= 0.611E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111977232179E+03 -0.14634E-01 -0.18488E+00 208 0.545E+00 0.346E-01
DAV: 2 -0.111980624974E+03 -0.33928E-02 -0.38150E-02 232 0.695E-01 0.207E-01
DAV: 3 -0.111980900162E+03 -0.27519E-03 -0.11039E-03 256 0.134E-01 0.119E-01
DAV: 4 -0.111980688573E+03 0.21159E-03 -0.60925E-04 264 0.106E-01 0.336E-02
DAV: 5 -0.111981186920E+03 -0.49835E-03 -0.12807E-04 240 0.464E-02 0.188E-02
DAV: 6 -0.111981239981E+03 -0.53062E-04 -0.23407E-05 232 0.214E-02 0.915E-03
DAV: 7 -0.111981245002E+03 -0.50201E-05 -0.55039E-06 200 0.944E-03
98 F= -.11198125E+03 E0= -.11198318E+03 d E =-.186370E-01 mag= 2.0000
trial-energy change: -0.018637 1 .order -0.018711 -0.023518 -0.013903
step: 0.6169(harm= 0.5704) dis= 0.03166 next Energy= -111.992359 (dE=-0.298E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111981702493E+03 -0.46251E-03 -0.50071E+00 212 0.897E+00 0.573E-01
DAV: 2 -0.111990128523E+03 -0.84260E-02 -0.10391E-01 240 0.115E+00 0.340E-01
DAV: 3 -0.111990433700E+03 -0.30518E-03 -0.29720E-03 228 0.221E-01 0.197E-01
DAV: 4 -0.111990140079E+03 0.29362E-03 -0.16330E-03 240 0.174E-01 0.551E-02
DAV: 5 -0.111991089514E+03 -0.94943E-03 -0.34212E-04 224 0.753E-02 0.308E-02
DAV: 6 -0.111991207137E+03 -0.11762E-03 -0.68038E-05 256 0.350E-02 0.150E-02
DAV: 7 -0.111991227320E+03 -0.20183E-04 -0.10368E-05 224 0.135E-02 0.789E-03
DAV: 8 -0.111991259263E+03 -0.31944E-04 -0.58632E-06 208 0.109E-02 0.334E-03
DAV: 9 -0.111991296275E+03 -0.37011E-04 -0.19203E-06 216 0.582E-03 0.194E-03
DAV: 10 -0.111991316521E+03 -0.20247E-04 -0.83348E-07 200 0.397E-03 0.129E-03
DAV: 11 -0.111991354049E+03 -0.37528E-04 -0.12516E-06 204 0.444E-03 0.970E-04
DAV: 12 -0.111991375540E+03 -0.21491E-04 -0.72438E-07 216 0.300E-03 0.764E-04
DAV: 13 -0.111991394898E+03 -0.19358E-04 -0.73085E-07 200 0.259E-03 0.425E-04
DAV: 14 -0.111991410297E+03 -0.15399E-04 -0.45482E-07 216 0.173E-03 0.396E-04
DAV: 15 -0.111991416118E+03 -0.58202E-05 -0.19358E-07 200 0.119E-03
99 F= -.11199142E+03 E0= -.11199335E+03 d E =-.288081E-01 mag= 2.0000
curvature: -1.69 expect dE=-0.271E+00 dE for cont linesearch -0.113E-03
trial: gam= 1.27479 g(F)= 0.160E+00 g(S)= 0.000E+00 ort =-0.639E-02 (trialstep = 0.167E+00)
search vector abs. value= 0.114E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112007653151E+03 -0.16243E-01 -0.17839E+00 208 0.534E+00 0.331E-01
DAV: 2 -0.112010969040E+03 -0.33159E-02 -0.35662E-02 232 0.666E-01 0.198E-01
DAV: 3 -0.112011210829E+03 -0.24179E-03 -0.12770E-03 264 0.138E-01 0.108E-01
DAV: 4 -0.112011074068E+03 0.13676E-03 -0.46907E-04 244 0.931E-02 0.286E-02
DAV: 5 -0.112011463962E+03 -0.38989E-03 -0.98760E-05 256 0.397E-02 0.168E-02
DAV: 6 -0.112011561027E+03 -0.97065E-04 -0.12421E-05 200 0.160E-02 0.877E-03
DAV: 7 -0.112011570036E+03 -0.90085E-05 -0.56493E-06 196 0.997E-03
100 F= -.11201157E+03 E0= -.11201350E+03 d E =-.201539E-01 mag= 2.0000
trial-energy change: -0.020154 1 .order -0.020221 -0.025272 -0.015170
step: 0.4467(harm= 0.4169) dis= 0.02907 next Energy= -112.024003 (dE=-0.326E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112012690601E+03 -0.11296E-02 -0.50407E+00 212 0.898E+00 0.558E-01
DAV: 2 -0.112021207077E+03 -0.85165E-02 -0.10105E-01 216 0.112E+00 0.333E-01
DAV: 3 -0.112021534410E+03 -0.32733E-03 -0.35764E-03 236 0.231E-01 0.181E-01
DAV: 4 -0.112021391167E+03 0.14324E-03 -0.13142E-03 232 0.155E-01 0.476E-02
DAV: 5 -0.112022162992E+03 -0.77183E-03 -0.28072E-04 228 0.678E-02 0.281E-02
DAV: 6 -0.112022370356E+03 -0.20736E-03 -0.38111E-05 224 0.267E-02 0.147E-02
DAV: 7 -0.112022408054E+03 -0.37698E-04 -0.10542E-05 192 0.143E-02 0.714E-03
DAV: 8 -0.112022483979E+03 -0.75925E-04 -0.40084E-06 216 0.843E-03 0.325E-03
DAV: 9 -0.112022531611E+03 -0.47632E-04 -0.16713E-06 224 0.537E-03 0.155E-03
DAV: 10 -0.112022564068E+03 -0.32457E-04 -0.78505E-07 216 0.298E-03 0.105E-03
DAV: 11 -0.112022598440E+03 -0.34372E-04 -0.59240E-07 216 0.227E-03 0.664E-04
DAV: 12 -0.112022622187E+03 -0.23747E-04 -0.43686E-07 224 0.172E-03 0.551E-04
DAV: 13 -0.112022641129E+03 -0.18942E-04 -0.38326E-07 208 0.162E-03 0.366E-04
DAV: 14 -0.112022660253E+03 -0.19123E-04 -0.46922E-07 216 0.163E-03 0.328E-04
DAV: 15 -0.112022665966E+03 -0.57131E-05 -0.19594E-07 224 0.113E-03
101 F= -.11202267E+03 E0= -.11202460E+03 d E =-.312498E-01 mag= 2.0000
curvature: -1.54 expect dE=-0.145E+00 dE for cont linesearch -0.239E-03
trial: gam= 0.66547 g(F)= 0.942E-01 g(S)= 0.000E+00 ort =-0.133E-01 (trialstep = 0.223E+00)
search vector abs. value= 0.580E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112032724833E+03 -0.10065E-01 -0.16715E+00 216 0.516E+00 0.321E-01
DAV: 2 -0.112036136730E+03 -0.34119E-02 -0.36362E-02 212 0.676E-01 0.187E-01
DAV: 3 -0.112036465261E+03 -0.32853E-03 -0.12726E-03 264 0.136E-01 0.106E-01
DAV: 4 -0.112036337754E+03 0.12751E-03 -0.47382E-04 232 0.955E-02 0.312E-02
DAV: 5 -0.112036697065E+03 -0.35931E-03 -0.93686E-05 252 0.425E-02 0.178E-02
DAV: 6 -0.112036795582E+03 -0.98518E-04 -0.24546E-05 240 0.208E-02 0.917E-03
DAV: 7 -0.112036804642E+03 -0.90594E-05 -0.32971E-06 208 0.817E-03
102 F= -.11203680E+03 E0= -.11203874E+03 d E =-.141387E-01 mag= 2.0000
trial-energy change: -0.014139 1 .order -0.014172 -0.019008 -0.009336
step: 0.4376(harm= 0.4376) dis= 0.02179 next Energy= -112.041345 (dE=-0.187E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112037370042E+03 -0.57446E-03 -0.15586E+00 216 0.498E+00 0.310E-01
DAV: 2 -0.112040598830E+03 -0.32288E-02 -0.34098E-02 240 0.652E-01 0.181E-01
DAV: 3 -0.112040917334E+03 -0.31850E-03 -0.10741E-03 220 0.128E-01 0.102E-01
DAV: 4 -0.112040793206E+03 0.12413E-03 -0.44040E-04 232 0.907E-02 0.308E-02
DAV: 5 -0.112041158598E+03 -0.36539E-03 -0.83418E-05 224 0.404E-02 0.171E-02
DAV: 6 -0.112041260282E+03 -0.10168E-03 -0.24180E-05 232 0.201E-02 0.897E-03
DAV: 7 -0.112041274055E+03 -0.13773E-04 -0.27517E-06 200 0.785E-03 0.517E-03
DAV: 8 -0.112041304023E+03 -0.29968E-04 -0.32041E-06 212 0.724E-03 0.230E-03
DAV: 9 -0.112041323982E+03 -0.19959E-04 -0.67245E-07 232 0.344E-03 0.125E-03
DAV: 10 -0.112041336295E+03 -0.12313E-04 -0.42733E-07 208 0.273E-03 0.698E-04
DAV: 11 -0.112041354983E+03 -0.18688E-04 -0.45529E-07 208 0.228E-03 0.781E-04
DAV: 12 -0.112041362205E+03 -0.72222E-05 -0.17794E-07 232 0.141E-03
103 F= -.11204136E+03 E0= -.11204329E+03 d E =-.186962E-01 mag= 2.0000
curvature: -1.49 expect dE=-0.494E-01 dE for cont linesearch -0.478E-06
trial: gam= 0.24887 g(F)= 0.332E-01 g(S)= 0.000E+00 ort =-0.432E-03 (trialstep = 0.266E+00)
search vector abs. value= 0.689E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112046999584E+03 -0.56446E-02 -0.39277E-01 216 0.254E+00 0.162E-01
DAV: 2 -0.112048008772E+03 -0.10092E-02 -0.97463E-03 232 0.351E-01 0.949E-02
DAV: 3 -0.112048130165E+03 -0.12139E-03 -0.28940E-04 264 0.764E-02 0.567E-02
DAV: 4 -0.112048048889E+03 0.81275E-04 -0.24375E-04 240 0.664E-02 0.204E-02
DAV: 5 -0.112048195442E+03 -0.14655E-03 -0.42058E-05 256 0.310E-02 0.116E-02
DAV: 6 -0.112048214715E+03 -0.19273E-04 -0.24377E-05 232 0.204E-02 0.614E-03
DAV: 7 -0.112048215983E+03 -0.12680E-05 -0.24914E-06 240 0.779E-03
104 F= -.11204822E+03 E0= -.11205015E+03 d E =-.685378E-02 mag= 2.0000
trial-energy change: -0.006854 1 .order -0.006872 -0.008799 -0.004946
step: 0.6065(harm= 0.6065) dis= 0.01122 next Energy= -112.051408 (dE=-0.100E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112049516154E+03 -0.13014E-02 -0.64699E-01 216 0.326E+00 0.209E-01
DAV: 2 -0.112051057528E+03 -0.15414E-02 -0.16027E-02 224 0.450E-01 0.121E-01
DAV: 3 -0.112051207603E+03 -0.15007E-03 -0.47206E-04 256 0.973E-02 0.722E-02
DAV: 4 -0.112051100998E+03 0.10660E-03 -0.39840E-04 224 0.855E-02 0.260E-02
DAV: 5 -0.112051305284E+03 -0.20429E-03 -0.69959E-05 232 0.396E-02 0.150E-02
DAV: 6 -0.112051329978E+03 -0.24694E-04 -0.41507E-05 224 0.261E-02 0.800E-03
DAV: 7 -0.112051333380E+03 -0.34018E-05 -0.36569E-06 224 0.975E-03
105 F= -.11205133E+03 E0= -.11205327E+03 d E =-.997118E-02 mag= 2.0000
curvature: -0.63 expect dE=-0.209E-01 dE for cont linesearch -0.646E-08
trial: gam= 1.01811 g(F)= 0.332E-01 g(S)= 0.000E+00 ort =-0.266E-04 (trialstep = 0.220E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112055328230E+03 -0.39983E-02 -0.47407E-01 216 0.277E+00 0.174E-01
DAV: 2 -0.112056366067E+03 -0.10378E-02 -0.10785E-02 240 0.367E-01 0.965E-02
DAV: 3 -0.112056480625E+03 -0.11456E-03 -0.34282E-04 220 0.713E-02 0.587E-02
DAV: 4 -0.112056397694E+03 0.82931E-04 -0.16391E-04 240 0.530E-02 0.212E-02
DAV: 5 -0.112056542439E+03 -0.14475E-03 -0.34281E-05 232 0.254E-02 0.100E-02
DAV: 6 -0.112056592414E+03 -0.49975E-04 -0.60202E-06 192 0.109E-02 0.477E-03
DAV: 7 -0.112056594940E+03 -0.25264E-05 -0.12909E-06 208 0.513E-03
106 F= -.11205659E+03 E0= -.11205853E+03 d E =-.526156E-02 mag= 2.0000
trial-energy change: -0.005262 1 .order -0.005278 -0.007294 -0.003262
step: 0.3981(harm= 0.3981) dis= 0.00854 next Energy= -112.057931 (dE=-0.660E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112056983635E+03 -0.39122E-03 -0.31044E-01 216 0.224E+00 0.141E-01
DAV: 2 -0.112057723215E+03 -0.73958E-03 -0.70931E-03 228 0.298E-01 0.785E-02
DAV: 3 -0.112057812434E+03 -0.89219E-04 -0.22520E-04 224 0.580E-02 0.480E-02
DAV: 4 -0.112057742561E+03 0.69873E-04 -0.10826E-04 228 0.428E-02 0.175E-02
DAV: 5 -0.112057847008E+03 -0.10445E-03 -0.21476E-05 192 0.205E-02 0.808E-03
DAV: 6 -0.112057886814E+03 -0.39805E-04 -0.48808E-06 200 0.944E-03 0.390E-03
DAV: 7 -0.112057888648E+03 -0.18342E-05 -0.95339E-07 208 0.421E-03
107 F= -.11205789E+03 E0= -.11205982E+03 d E =-.655527E-02 mag= 2.0000
curvature: -0.63 expect dE=-0.154E-01 dE for cont linesearch -0.150E-06
trial: gam= 0.74350 g(F)= 0.246E-01 g(S)= 0.000E+00 ort =-0.158E-03 (trialstep = 0.256E+00)
search vector abs. value= 0.822E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112061522423E+03 -0.36356E-02 -0.42520E-01 216 0.261E+00 0.148E-01
DAV: 2 -0.112062585997E+03 -0.10636E-02 -0.96015E-03 216 0.347E-01 0.940E-02
DAV: 3 -0.112062747516E+03 -0.16152E-03 -0.30795E-04 248 0.729E-02 0.551E-02
DAV: 4 -0.112062651548E+03 0.95968E-04 -0.21909E-04 244 0.628E-02 0.202E-02
DAV: 5 -0.112062839291E+03 -0.18774E-03 -0.36478E-05 232 0.275E-02 0.116E-02
DAV: 6 -0.112062852275E+03 -0.12984E-04 -0.30271E-05 240 0.216E-02 0.612E-03
DAV: 7 -0.112062862287E+03 -0.10012E-04 -0.26876E-06 224 0.820E-03 0.365E-03
DAV: 8 -0.112062868508E+03 -0.62202E-05 -0.27428E-06 200 0.699E-03
108 F= -.11206287E+03 E0= -.11206480E+03 d E =-.497986E-02 mag= 2.0000
trial-energy change: -0.004980 1 .order -0.005014 -0.006260 -0.003768
step: 0.6422(harm= 0.6422) dis= 0.01510 next Energy= -112.065751 (dE=-0.786E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112062980266E+03 -0.11798E-03 -0.97171E-01 216 0.395E+00 0.223E-01
DAV: 2 -0.112065137897E+03 -0.21576E-02 -0.22098E-02 224 0.526E-01 0.143E-01
DAV: 3 -0.112065363641E+03 -0.22574E-03 -0.61534E-04 240 0.109E-01 0.835E-02
DAV: 4 -0.112065239029E+03 0.12461E-03 -0.51198E-04 256 0.943E-02 0.310E-02
DAV: 5 -0.112065545724E+03 -0.30669E-03 -0.84321E-05 228 0.419E-02 0.174E-02
DAV: 6 -0.112065572685E+03 -0.26961E-04 -0.63989E-05 232 0.315E-02 0.911E-03
DAV: 7 -0.112065590534E+03 -0.17848E-04 -0.55337E-06 216 0.121E-02 0.540E-03
DAV: 8 -0.112065602850E+03 -0.12316E-04 -0.63957E-06 200 0.106E-02 0.299E-03
DAV: 9 -0.112065622617E+03 -0.19767E-04 -0.10252E-06 224 0.421E-03 0.192E-03
DAV: 10 -0.112065629252E+03 -0.66360E-05 -0.34969E-07 216 0.270E-03
109 F= -.11206563E+03 E0= -.11206756E+03 d E =-.774060E-02 mag= 2.0000
curvature: -1.08 expect dE=-0.231E-01 dE for cont linesearch -0.505E-06
trial: gam= 0.86778 g(F)= 0.214E-01 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.830E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112068970614E+03 -0.33480E-02 -0.72908E-01 216 0.339E+00 0.193E-01
DAV: 2 -0.112070747666E+03 -0.17771E-02 -0.16671E-02 224 0.451E-01 0.122E-01
DAV: 3 -0.112070974969E+03 -0.22730E-03 -0.47594E-04 248 0.976E-02 0.729E-02
DAV: 4 -0.112070795383E+03 0.17959E-03 -0.47496E-04 228 0.954E-02 0.293E-02
DAV: 5 -0.112071080375E+03 -0.28499E-03 -0.78111E-05 256 0.408E-02 0.187E-02
DAV: 6 -0.112071075898E+03 0.44778E-05 -0.58876E-05 228 0.325E-02
110 F= -.11207108E+03 E0= -.11207301E+03 d E =-.544665E-02 mag= 2.0000
trial-energy change: -0.005447 1 .order -0.005558 -0.007010 -0.004107
step: 0.7963(harm= 0.7963) dis= 0.01978 next Energy= -112.074093 (dE=-0.846E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112070030620E+03 0.10498E-02 -0.14602E+00 208 0.480E+00 0.274E-01
DAV: 2 -0.112073327717E+03 -0.32971E-02 -0.33584E-02 240 0.639E-01 0.174E-01
DAV: 3 -0.112073615730E+03 -0.28801E-03 -0.82746E-04 224 0.137E-01 0.103E-01
DAV: 4 -0.112073402368E+03 0.21336E-03 -0.93340E-04 232 0.130E-01 0.406E-02
DAV: 5 -0.112073832820E+03 -0.43045E-03 -0.14662E-04 248 0.570E-02 0.249E-02
DAV: 6 -0.112073855168E+03 -0.22348E-04 -0.11678E-04 216 0.448E-02 0.107E-02
DAV: 7 -0.112073904662E+03 -0.49494E-04 -0.10839E-05 232 0.157E-02 0.667E-03
DAV: 8 -0.112073927313E+03 -0.22650E-04 -0.75741E-06 200 0.112E-02 0.371E-03
DAV: 9 -0.112073964266E+03 -0.36954E-04 -0.14687E-06 216 0.480E-03 0.212E-03
DAV: 10 -0.112073981117E+03 -0.16851E-04 -0.64768E-07 224 0.327E-03 0.101E-03
DAV: 11 -0.112073993305E+03 -0.12187E-04 -0.37793E-07 216 0.231E-03 0.553E-04
DAV: 12 -0.112074010443E+03 -0.17138E-04 -0.46786E-07 208 0.202E-03 0.730E-04
DAV: 13 -0.112074019576E+03 -0.91334E-05 -0.23799E-07 232 0.127E-03
111 F= -.11207402E+03 E0= -.11207595E+03 d E =-.839032E-02 mag= 2.0000
curvature: -1.55 expect dE=-0.468E-01 dE for cont linesearch -0.164E-07
trial: gam= 1.39828 g(F)= 0.301E-01 g(S)= 0.000E+00 ort = 0.296E-04 (trialstep = 0.182E+00)
search vector abs. value= 0.192E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112076797344E+03 -0.27869E-02 -0.60423E-01 224 0.310E+00 0.176E-01
DAV: 2 -0.112078315093E+03 -0.15177E-02 -0.13707E-02 232 0.406E-01 0.100E-01
DAV: 3 -0.112078534984E+03 -0.21989E-03 -0.30426E-04 220 0.774E-02 0.603E-02
DAV: 4 -0.112078380158E+03 0.15483E-03 -0.26308E-04 240 0.740E-02 0.221E-02
DAV: 5 -0.112078624572E+03 -0.24441E-03 -0.58875E-05 248 0.319E-02 0.135E-02
DAV: 6 -0.112078634170E+03 -0.95983E-05 -0.19210E-05 208 0.186E-02
112 F= -.11207863E+03 E0= -.11208057E+03 d E =-.461459E-02 mag= 2.0000
trial-energy change: -0.004615 1 .order -0.004659 -0.005497 -0.003821
step: 0.5986(harm= 0.5986) dis= 0.02176 next Energy= -112.083035 (dE=-0.902E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112075307874E+03 0.33167E-02 -0.31420E+00 212 0.708E+00 0.404E-01
DAV: 2 -0.112081929869E+03 -0.66220E-02 -0.71681E-02 224 0.928E-01 0.228E-01
DAV: 3 -0.112082439929E+03 -0.51006E-03 -0.15834E-03 232 0.176E-01 0.137E-01
DAV: 4 -0.112082145721E+03 0.29421E-03 -0.13783E-03 228 0.169E-01 0.500E-02
DAV: 5 -0.112082855289E+03 -0.70957E-03 -0.30711E-04 240 0.721E-02 0.308E-02
DAV: 6 -0.112082888794E+03 -0.33505E-04 -0.10059E-04 232 0.414E-02 0.139E-02
DAV: 7 -0.112082922408E+03 -0.33614E-04 -0.10476E-05 224 0.147E-02 0.782E-03
DAV: 8 -0.112082953333E+03 -0.30925E-04 -0.59528E-06 192 0.105E-02 0.323E-03
DAV: 9 -0.112082984069E+03 -0.30737E-04 -0.16920E-06 224 0.540E-03 0.156E-03
DAV: 10 -0.112082999183E+03 -0.15113E-04 -0.56189E-07 200 0.338E-03 0.855E-04
DAV: 11 -0.112083016502E+03 -0.17319E-04 -0.47540E-07 224 0.276E-03 0.735E-04
DAV: 12 -0.112083023709E+03 -0.72079E-05 -0.22746E-07 208 0.188E-03
113 F= -.11208302E+03 E0= -.11208496E+03 d E =-.900413E-02 mag= 2.0000
curvature: -1.91 expect dE=-0.921E-01 dE for cont linesearch -0.110E-05
trial: gam= 1.60925 g(F)= 0.482E-01 g(S)= 0.000E+00 ort = 0.332E-03 (trialstep = 0.934E-01)
search vector abs. value= 0.547E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112085608513E+03 -0.25920E-02 -0.46199E-01 212 0.272E+00 0.159E-01
DAV: 2 -0.112086825671E+03 -0.12172E-02 -0.10402E-02 224 0.356E-01 0.836E-02
DAV: 3 -0.112087048865E+03 -0.22319E-03 -0.25104E-04 224 0.643E-02 0.500E-02
DAV: 4 -0.112086929725E+03 0.11914E-03 -0.14750E-04 232 0.599E-02 0.172E-02
DAV: 5 -0.112087120761E+03 -0.19104E-03 -0.44843E-05 232 0.263E-02 0.109E-02
DAV: 6 -0.112087129106E+03 -0.83454E-05 -0.69651E-06 192 0.118E-02
114 F= -.11208713E+03 E0= -.11208906E+03 d E =-.410540E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.004105 1 .order -0.004126 -0.004550 -0.003702
step: 0.3734(harm= 0.5010) dis= 0.02257 next Energy= -112.095234 (dE=-0.122E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112084230088E+03 0.28907E-02 -0.41584E+00 208 0.814E+00 0.480E-01
DAV: 2 -0.112092866901E+03 -0.86368E-02 -0.94161E-02 216 0.107E+00 0.251E-01
DAV: 3 -0.112093685243E+03 -0.81834E-03 -0.22406E-03 248 0.193E-01 0.152E-01
DAV: 4 -0.112093358033E+03 0.32721E-03 -0.13895E-03 224 0.181E-01 0.523E-02
DAV: 5 -0.112094212556E+03 -0.85452E-03 -0.40686E-04 224 0.791E-02 0.330E-02
DAV: 6 -0.112094259157E+03 -0.46601E-04 -0.77988E-05 248 0.369E-02 0.166E-02
DAV: 7 -0.112094278298E+03 -0.19141E-04 -0.13314E-05 216 0.151E-02 0.853E-03
DAV: 8 -0.112094304036E+03 -0.25738E-04 -0.46713E-06 200 0.936E-03 0.384E-03
DAV: 9 -0.112094328630E+03 -0.24594E-04 -0.18931E-06 208 0.639E-03 0.201E-03
DAV: 10 -0.112094340406E+03 -0.11776E-04 -0.90308E-07 216 0.497E-03 0.122E-03
DAV: 11 -0.112094357385E+03 -0.16979E-04 -0.84679E-07 216 0.460E-03 0.966E-04
DAV: 12 -0.112094364649E+03 -0.72640E-05 -0.46348E-07 216 0.273E-03
115 F= -.11209436E+03 E0= -.11209630E+03 d E =-.113409E-01 mag= 2.0000
curvature: -2.54 expect dE=-0.408E-01 dE for cont linesearch -0.700E-03
ZBRENT: extrapolating
opt : 0.4991 next Energy= -112.095137 (dE=-0.121E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112092593165E+03 0.17642E-02 -0.83717E-01 208 0.365E+00 0.215E-01
DAV: 2 -0.112094639894E+03 -0.20467E-02 -0.18849E-02 224 0.480E-01 0.112E-01
DAV: 3 -0.112094967691E+03 -0.32780E-03 -0.45771E-04 240 0.867E-02 0.675E-02
DAV: 4 -0.112094809876E+03 0.15781E-03 -0.28251E-04 240 0.817E-02 0.233E-02
DAV: 5 -0.112095094036E+03 -0.28416E-03 -0.80974E-05 240 0.353E-02 0.149E-02
DAV: 6 -0.112095102909E+03 -0.88737E-05 -0.15189E-05 204 0.168E-02
116 F= -.11209510E+03 E0= -.11209704E+03 d E =-.120792E-01 mag= 2.0000
curvature: -2.80 expect dE=-0.680E-01 dE for cont linesearch -0.140E-06
trial: gam= 0.53501 g(F)= 0.243E-01 g(S)= 0.000E+00 ort =-0.165E-03 (trialstep = 0.175E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112097212077E+03 -0.21180E-02 -0.47061E-01 208 0.274E+00 0.155E-01
DAV: 2 -0.112098441921E+03 -0.12298E-02 -0.10556E-02 224 0.364E-01 0.870E-02
DAV: 3 -0.112098671364E+03 -0.22944E-03 -0.28634E-04 220 0.671E-02 0.523E-02
DAV: 4 -0.112098566569E+03 0.10480E-03 -0.20852E-04 232 0.678E-02 0.209E-02
DAV: 5 -0.112098765730E+03 -0.19916E-03 -0.40325E-05 232 0.269E-02 0.140E-02
DAV: 6 -0.112098751135E+03 0.14595E-04 -0.19250E-05 208 0.184E-02 0.576E-03
DAV: 7 -0.112098773094E+03 -0.21959E-04 -0.37251E-06 192 0.791E-03 0.312E-03
DAV: 8 -0.112098784585E+03 -0.11491E-04 -0.12376E-06 208 0.452E-03 0.195E-03
DAV: 9 -0.112098792388E+03 -0.78028E-05 -0.48556E-07 224 0.321E-03
117 F= -.11209879E+03 E0= -.11210073E+03 d E =-.368948E-02 mag= 2.0000
trial-energy change: -0.003689 1 .order -0.003668 -0.004218 -0.003118
step: 0.6692(harm= 0.6692) dis= 0.02107 next Energy= -112.103191 (dE=-0.809E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112094211481E+03 0.45731E-02 -0.37804E+00 208 0.776E+00 0.435E-01
DAV: 2 -0.112101840547E+03 -0.76291E-02 -0.84440E-02 224 0.103E+00 0.247E-01
DAV: 3 -0.112102595324E+03 -0.75478E-03 -0.24029E-03 240 0.192E-01 0.150E-01
DAV: 4 -0.112102360690E+03 0.23463E-03 -0.16926E-03 228 0.195E-01 0.593E-02
DAV: 5 -0.112103126501E+03 -0.76581E-03 -0.33046E-04 240 0.775E-02 0.397E-02
DAV: 6 -0.112103071314E+03 0.55187E-04 -0.17635E-04 240 0.553E-02 0.162E-02
DAV: 7 -0.112103175512E+03 -0.10420E-03 -0.23733E-05 216 0.199E-02 0.938E-03
DAV: 8 -0.112103203624E+03 -0.28112E-04 -0.53488E-06 192 0.958E-03 0.523E-03
DAV: 9 -0.112103234498E+03 -0.30875E-04 -0.26128E-06 232 0.742E-03 0.231E-03
DAV: 10 -0.112103254981E+03 -0.20483E-04 -0.20633E-06 216 0.633E-03 0.137E-03
DAV: 11 -0.112103268885E+03 -0.13903E-04 -0.58944E-07 216 0.275E-03 0.118E-03
DAV: 12 -0.112103282228E+03 -0.13343E-04 -0.48178E-07 216 0.237E-03 0.513E-04
DAV: 13 -0.112103291975E+03 -0.97469E-05 -0.25392E-07 224 0.152E-03
118 F= -.11210329E+03 E0= -.11210522E+03 d E =-.818907E-02 mag= 2.0000
curvature: -2.50 expect dE=-0.572E-01 dE for cont linesearch -0.455E-06
trial: gam= 0.90621 g(F)= 0.229E-01 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.273E+00)
search vector abs. value= 0.172E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112104966216E+03 -0.16840E-02 -0.10106E+00 224 0.401E+00 0.228E-01
DAV: 2 -0.112107339913E+03 -0.23737E-02 -0.23285E-02 216 0.536E-01 0.136E-01
DAV: 3 -0.112107659442E+03 -0.31953E-03 -0.67751E-04 240 0.106E-01 0.824E-02
DAV: 4 -0.112107492634E+03 0.16681E-03 -0.60085E-04 252 0.112E-01 0.341E-02
DAV: 5 -0.112107816242E+03 -0.32361E-03 -0.10580E-04 264 0.451E-02 0.233E-02
DAV: 6 -0.112107788009E+03 0.28234E-04 -0.62098E-05 232 0.329E-02 0.895E-03
DAV: 7 -0.112107829511E+03 -0.41502E-04 -0.74995E-06 224 0.107E-02 0.505E-03
DAV: 8 -0.112107842026E+03 -0.12515E-04 -0.18350E-06 184 0.532E-03 0.255E-03
DAV: 9 -0.112107858036E+03 -0.16010E-04 -0.75704E-07 232 0.369E-03 0.120E-03
DAV: 10 -0.112107868143E+03 -0.10106E-04 -0.50390E-07 216 0.293E-03 0.636E-04
DAV: 11 -0.112107878128E+03 -0.99854E-05 -0.23095E-07 224 0.152E-03
119 F= -.11210788E+03 E0= -.11210981E+03 d E =-.458615E-02 mag= 2.0000
trial-energy change: -0.004586 1 .order -0.004563 -0.006298 -0.002827
step: 0.4961(harm= 0.4961) dis= 0.01814 next Energy= -112.109006 (dE=-0.571E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112106967436E+03 0.90071E-03 -0.67044E-01 208 0.327E+00 0.185E-01
DAV: 2 -0.112108641919E+03 -0.16745E-02 -0.15426E-02 224 0.436E-01 0.111E-01
DAV: 3 -0.112108883594E+03 -0.24167E-03 -0.44431E-04 232 0.865E-02 0.672E-02
DAV: 4 -0.112108737394E+03 0.14620E-03 -0.40033E-04 240 0.913E-02 0.280E-02
DAV: 5 -0.112108985412E+03 -0.24802E-03 -0.69974E-05 248 0.368E-02 0.192E-02
DAV: 6 -0.112108964873E+03 0.20538E-04 -0.42283E-05 240 0.270E-02 0.736E-03
DAV: 7 -0.112108996307E+03 -0.31434E-04 -0.51368E-06 216 0.885E-03 0.413E-03
DAV: 8 -0.112109008045E+03 -0.11738E-04 -0.13690E-06 184 0.459E-03 0.215E-03
DAV: 9 -0.112109020506E+03 -0.12461E-04 -0.53228E-07 232 0.306E-03 0.109E-03
DAV: 10 -0.112109029051E+03 -0.85443E-05 -0.37950E-07 208 0.255E-03
120 F= -.11210903E+03 E0= -.11211096E+03 d E =-.573708E-02 mag= 2.0000
curvature: -1.85 expect dE=-0.286E-01 dE for cont linesearch -0.154E-06
trial: gam= 0.68553 g(F)= 0.155E-01 g(S)= 0.000E+00 ort =-0.119E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.960E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112109422755E+03 -0.40225E-03 -0.80371E-01 208 0.356E+00 0.209E-01
DAV: 2 -0.112111427489E+03 -0.20047E-02 -0.18160E-02 240 0.465E-01 0.118E-01
DAV: 3 -0.112111736360E+03 -0.30887E-03 -0.43306E-04 224 0.835E-02 0.711E-02
DAV: 4 -0.112111542937E+03 0.19342E-03 -0.29068E-04 224 0.781E-02 0.244E-02
DAV: 5 -0.112111869834E+03 -0.32690E-03 -0.65887E-05 232 0.330E-02 0.143E-02
DAV: 6 -0.112111882441E+03 -0.12607E-04 -0.20096E-05 208 0.199E-02 0.664E-03
DAV: 7 -0.112111890361E+03 -0.79201E-05 -0.36729E-06 200 0.796E-03
121 F= -.11211189E+03 E0= -.11211382E+03 d E =-.286131E-02 mag= 2.0000
trial-energy change: -0.002861 1 .order -0.002851 -0.004896 -0.000805
step: 0.3805(harm= 0.3805) dis= 0.01165 next Energy= -112.111959 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112111768477E+03 0.11396E-03 -0.31167E-02 224 0.701E-01 0.414E-02
DAV: 2 -0.112111944295E+03 -0.17582E-03 -0.71356E-04 240 0.921E-02 0.232E-02
DAV: 3 -0.112111993501E+03 -0.49206E-04 -0.15752E-05 208 0.166E-02 0.140E-02
DAV: 4 -0.112111961187E+03 0.32315E-04 -0.11724E-05 176 0.160E-02 0.435E-03
DAV: 5 -0.112112012134E+03 -0.50947E-04 -0.36960E-06 192 0.783E-03 0.270E-03
DAV: 6 -0.112112015650E+03 -0.35156E-05 -0.68183E-07 192 0.374E-03
122 F= -.11211202E+03 E0= -.11211395E+03 d E =-.298660E-02 mag= 2.0000
curvature: -1.19 expect dE=-0.132E-01 dE for cont linesearch -0.301E-07
trial: gam= 0.70203 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.493E-04 (trialstep = 0.330E+00)
search vector abs. value= 0.585E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112112625448E+03 -0.61331E-03 -0.51062E-01 208 0.284E+00 0.179E-01
DAV: 2 -0.112114154251E+03 -0.15288E-02 -0.11503E-02 232 0.371E-01 0.942E-02
DAV: 3 -0.112114473055E+03 -0.31880E-03 -0.27935E-04 232 0.707E-02 0.536E-02
DAV: 4 -0.112114315304E+03 0.15775E-03 -0.20795E-04 240 0.623E-02 0.193E-02
DAV: 5 -0.112114618551E+03 -0.30325E-03 -0.43163E-05 232 0.266E-02 0.116E-02
DAV: 6 -0.112114614400E+03 0.41504E-05 -0.94105E-06 192 0.136E-02
123 F= -.11211461E+03 E0= -.11211655E+03 d E =-.259875E-02 mag= 2.0000
trial-energy change: -0.002599 1 .order -0.002578 -0.003679 -0.001477
step: 0.5520(harm= 0.5520) dis= 0.01189 next Energy= -112.115088 (dE=-0.307E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112114017798E+03 0.60075E-03 -0.22953E-01 216 0.190E+00 0.121E-01
DAV: 2 -0.112114863426E+03 -0.84563E-03 -0.52068E-03 224 0.249E-01 0.632E-02
DAV: 3 -0.112115067815E+03 -0.20439E-03 -0.12483E-04 232 0.476E-02 0.360E-02
DAV: 4 -0.112114962598E+03 0.10522E-03 -0.92828E-05 232 0.419E-02 0.131E-02
DAV: 5 -0.112115149664E+03 -0.18707E-03 -0.18780E-05 192 0.181E-02 0.769E-03
DAV: 6 -0.112115147838E+03 0.18260E-05 -0.47496E-06 180 0.967E-03
124 F= -.11211515E+03 E0= -.11211708E+03 d E =-.313219E-02 mag= 2.0000
curvature: -1.45 expect dE=-0.802E-02 dE for cont linesearch -0.378E-08
trial: gam= 0.51704 g(F)= 0.553E-02 g(S)= 0.000E+00 ort =-0.123E-04 (trialstep = 0.375E+00)
search vector abs. value= 0.212E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112115460803E+03 -0.31114E-03 -0.18926E-01 208 0.169E+00 0.107E-01
DAV: 2 -0.112116396530E+03 -0.93573E-03 -0.42449E-03 224 0.228E-01 0.659E-02
DAV: 3 -0.112116720021E+03 -0.32349E-03 -0.13472E-04 232 0.536E-02 0.379E-02
DAV: 4 -0.112116563988E+03 0.15603E-03 -0.13928E-04 240 0.510E-02 0.172E-02
DAV: 5 -0.112116833248E+03 -0.26926E-03 -0.20940E-05 200 0.206E-02 0.110E-02
DAV: 6 -0.112116814849E+03 0.18399E-04 -0.18467E-05 216 0.175E-02 0.439E-03
DAV: 7 -0.112116835122E+03 -0.20273E-04 -0.20838E-06 200 0.610E-03 0.272E-03
DAV: 8 -0.112116840205E+03 -0.50827E-05 -0.84773E-07 192 0.430E-03
125 F= -.11211684E+03 E0= -.11211877E+03 d E =-.169237E-02 mag= 2.0000
trial-energy change: -0.001692 1 .order -0.001662 -0.002072 -0.001252
step: 0.9470(harm= 0.9470) dis= 0.01143 next Energy= -112.117765 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112115445205E+03 0.13899E-02 -0.44109E-01 208 0.258E+00 0.163E-01
DAV: 2 -0.112117111634E+03 -0.16664E-02 -0.98653E-03 224 0.349E-01 0.101E-01
DAV: 3 -0.112117609205E+03 -0.49757E-03 -0.31849E-04 240 0.813E-02 0.579E-02
DAV: 4 -0.112117370840E+03 0.23836E-03 -0.32504E-04 216 0.781E-02 0.258E-02
DAV: 5 -0.112117810804E+03 -0.43996E-03 -0.52733E-05 224 0.319E-02 0.165E-02
DAV: 6 -0.112117776391E+03 0.34413E-04 -0.34866E-05 236 0.243E-02 0.664E-03
DAV: 7 -0.112117813227E+03 -0.36836E-04 -0.30833E-06 200 0.754E-03 0.398E-03
DAV: 8 -0.112117818559E+03 -0.53317E-05 -0.16295E-06 188 0.585E-03
126 F= -.11211782E+03 E0= -.11211975E+03 d E =-.267072E-02 mag= 2.0000
curvature: -1.81 expect dE=-0.188E-01 dE for cont linesearch -0.141E-06
trial: gam= 1.87103 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.406E-04 (trialstep = 0.122E+00)
search vector abs. value= 0.846E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112118044789E+03 -0.23156E-03 -0.80101E-02 216 0.109E+00 0.670E-02
DAV: 2 -0.112118627944E+03 -0.58316E-03 -0.17254E-03 224 0.145E-01 0.431E-02
DAV: 3 -0.112118869561E+03 -0.24162E-03 -0.59916E-05 224 0.322E-02 0.259E-02
DAV: 4 -0.112118733826E+03 0.13573E-03 -0.48732E-05 216 0.297E-02 0.115E-02
DAV: 5 -0.112118937014E+03 -0.20319E-03 -0.71411E-06 192 0.124E-02 0.621E-03
DAV: 6 -0.112118927427E+03 0.95869E-05 -0.65297E-06 176 0.108E-02
127 F= -.11211893E+03 E0= -.11212086E+03 d E =-.110887E-02 mag= 2.0000
trial-energy change: -0.001109 1 .order -0.001085 -0.001277 -0.000894
step: 0.4086(harm= 0.4086) dis= 0.00924 next Energy= -112.119950 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112117402305E+03 0.15347E-02 -0.43803E-01 208 0.255E+00 0.157E-01
DAV: 2 -0.112119195723E+03 -0.17934E-02 -0.94094E-03 224 0.336E-01 0.101E-01
DAV: 3 -0.112119787761E+03 -0.59204E-03 -0.29291E-04 224 0.735E-02 0.604E-02
DAV: 4 -0.112119467182E+03 0.32058E-03 -0.25916E-04 224 0.667E-02 0.264E-02
DAV: 5 -0.112119995423E+03 -0.52824E-03 -0.38021E-05 216 0.284E-02 0.136E-02
DAV: 6 -0.112119976762E+03 0.18661E-04 -0.33563E-05 224 0.237E-02 0.686E-03
DAV: 7 -0.112120019998E+03 -0.43236E-04 -0.31479E-06 224 0.866E-03 0.442E-03
DAV: 8 -0.112120017548E+03 0.24498E-05 -0.31158E-06 188 0.778E-03
128 F= -.11212002E+03 E0= -.11212195E+03 d E =-.219899E-02 mag= 2.0000
curvature: -1.66 expect dE=-0.147E-01 dE for cont linesearch -0.112E-05
trial: gam= 0.83670 g(F)= 0.890E-02 g(S)= 0.000E+00 ort = 0.240E-03 (trialstep = 0.180E+00)
search vector abs. value= 0.685E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112120042622E+03 -0.22624E-04 -0.15192E-01 224 0.151E+00 0.979E-02
DAV: 2 -0.112120973055E+03 -0.93043E-03 -0.31969E-03 228 0.197E-01 0.550E-02
DAV: 3 -0.112121346953E+03 -0.37390E-03 -0.80447E-05 216 0.370E-02 0.316E-02
DAV: 4 -0.112121146417E+03 0.20054E-03 -0.57512E-05 232 0.331E-02 0.122E-02
DAV: 5 -0.112121470768E+03 -0.32435E-03 -0.11217E-05 208 0.144E-02 0.623E-03
DAV: 6 -0.112121472934E+03 -0.21653E-05 -0.31079E-06 184 0.833E-03
129 F= -.11212147E+03 E0= -.11212341E+03 d E =-.145539E-02 mag= 2.0000
trial-energy change: -0.001455 1 .order -0.001419 -0.001635 -0.001204
step: 0.6822(harm= 0.6822) dis= 0.01474 next Energy= -112.123121 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112117813506E+03 0.36573E-02 -0.11895E+00 208 0.423E+00 0.274E-01
DAV: 2 -0.112121611131E+03 -0.37976E-02 -0.24925E-02 224 0.550E-01 0.153E-01
DAV: 3 -0.112122685569E+03 -0.10744E-02 -0.61194E-04 216 0.102E-01 0.882E-02
DAV: 4 -0.112122150210E+03 0.53536E-03 -0.43907E-04 240 0.905E-02 0.336E-02
DAV: 5 -0.112123202546E+03 -0.10523E-02 -0.86653E-05 232 0.382E-02 0.173E-02
DAV: 6 -0.112123209742E+03 -0.71967E-05 -0.25023E-05 216 0.225E-02
130 F= -.11212321E+03 E0= -.11212514E+03 d E =-.319219E-02 mag= 2.0000
curvature: -2.57 expect dE=-0.219E-01 dE for cont linesearch -0.224E-05
trial: gam= 0.97366 g(F)= 0.852E-02 g(S)= 0.000E+00 ort = 0.244E-03 (trialstep = 0.260E+00)
search vector abs. value= 0.739E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112122539641E+03 0.66290E-03 -0.37686E-01 216 0.237E+00 0.149E-01
DAV: 2 -0.112124301116E+03 -0.17615E-02 -0.75520E-03 224 0.304E-01 0.850E-02
DAV: 3 -0.112124921294E+03 -0.62018E-03 -0.20412E-04 224 0.612E-02 0.480E-02
DAV: 4 -0.112124627981E+03 0.29331E-03 -0.14648E-04 224 0.522E-02 0.183E-02
DAV: 5 -0.112125198600E+03 -0.57062E-03 -0.27598E-05 224 0.220E-02 0.100E-02
DAV: 6 -0.112125179583E+03 0.19018E-04 -0.91132E-06 184 0.140E-02 0.449E-03
DAV: 7 -0.112125212796E+03 -0.33214E-04 -0.26341E-06 200 0.651E-03 0.241E-03
DAV: 8 -0.112125211633E+03 0.11634E-05 -0.70029E-07 208 0.402E-03
131 F= -.11212521E+03 E0= -.11212714E+03 d E =-.200189E-02 mag= 2.0000
trial-energy change: -0.002002 1 .order -0.001899 -0.002274 -0.001524
step: 0.4707(harm= 0.7863) dis= 0.00916 next Energy= -112.125887 (dE=-0.268E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112124258795E+03 0.95400E-03 -0.24945E-01 208 0.193E+00 0.120E-01
DAV: 2 -0.112125560417E+03 -0.13016E-02 -0.49630E-03 220 0.247E-01 0.691E-02
DAV: 3 -0.112126058540E+03 -0.49812E-03 -0.13838E-04 220 0.501E-02 0.390E-02
DAV: 4 -0.112125806813E+03 0.25173E-03 -0.99532E-05 232 0.433E-02 0.148E-02
DAV: 5 -0.112126257949E+03 -0.45114E-03 -0.18249E-05 192 0.182E-02 0.818E-03
DAV: 6 -0.112126246364E+03 0.11584E-04 -0.62637E-06 172 0.115E-02 0.373E-03
DAV: 7 -0.112126260277E+03 -0.13912E-04 -0.21328E-06 196 0.566E-03 0.202E-03
DAV: 8 -0.112126264127E+03 -0.38500E-05 -0.50761E-07 200 0.338E-03
132 F= -.11212626E+03 E0= -.11212820E+03 d E =-.305438E-02 mag= 2.0000
curvature: -2.13 expect dE=-0.105E-01 dE for cont linesearch -0.366E-03
ZBRENT: increasing intervall
opt : 0.8931 next Energy= -112.126800 (dE=-0.359E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112121976123E+03 0.42842E-02 -0.99779E-01 208 0.386E+00 0.241E-01
DAV: 2 -0.112125297333E+03 -0.33212E-02 -0.19799E-02 228 0.493E-01 0.138E-01
DAV: 3 -0.112126296677E+03 -0.99934E-03 -0.54846E-04 224 0.994E-02 0.779E-02
DAV: 4 -0.112125808788E+03 0.48789E-03 -0.39333E-04 240 0.858E-02 0.294E-02
DAV: 5 -0.112126803673E+03 -0.99489E-03 -0.73726E-05 224 0.353E-02 0.164E-02
DAV: 6 -0.112126772977E+03 0.30696E-04 -0.24955E-05 216 0.222E-02 0.749E-03
DAV: 7 -0.112126806425E+03 -0.33448E-04 -0.43589E-06 192 0.838E-03 0.397E-03
DAV: 8 -0.112126820308E+03 -0.13883E-04 -0.17847E-06 196 0.604E-03 0.162E-03
DAV: 9 -0.112126848549E+03 -0.28241E-04 -0.54365E-07 208 0.333E-03 0.862E-04
DAV: 10 -0.112126858438E+03 -0.98893E-05 -0.25501E-07 216 0.227E-03
133 F= -.11212686E+03 E0= -.11212879E+03 d E =-.364870E-02 mag= 2.0000
curvature: -3.11 expect dE=-0.413E-01 dE for cont linesearch -0.570E-04
trial: gam= 1.71639 g(F)= 0.133E-01 g(S)= 0.000E+00 ort =-0.116E-02 (trialstep = 0.126E+00)
search vector abs. value= 0.227E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112125941360E+03 0.90719E-03 -0.25424E-01 208 0.195E+00 0.118E-01
DAV: 2 -0.112127342865E+03 -0.14015E-02 -0.50659E-03 232 0.250E-01 0.711E-02
DAV: 3 -0.112127905113E+03 -0.56225E-03 -0.13843E-04 224 0.535E-02 0.407E-02
DAV: 4 -0.112127596417E+03 0.30870E-03 -0.11705E-04 232 0.469E-02 0.157E-02
DAV: 5 -0.112128122753E+03 -0.52634E-03 -0.19321E-05 188 0.204E-02 0.900E-03
DAV: 6 -0.112128095659E+03 0.27094E-04 -0.14741E-05 192 0.162E-02 0.409E-03
DAV: 7 -0.112128120353E+03 -0.24695E-04 -0.18207E-06 208 0.605E-03 0.278E-03
DAV: 8 -0.112128122907E+03 -0.25541E-05 -0.88154E-07 180 0.449E-03
134 F= -.11212812E+03 E0= -.11213006E+03 d E =-.126447E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001264 1 .order -0.001251 -0.001417 -0.001084
step: 0.5030(harm= 0.5345) dis= 0.01915 next Energy= -112.129871 (dE=-0.301E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112120978757E+03 0.71416E-02 -0.22887E+00 208 0.584E+00 0.356E-01
DAV: 2 -0.112127259127E+03 -0.62804E-02 -0.45398E-02 228 0.749E-01 0.213E-01
DAV: 3 -0.112128925650E+03 -0.16665E-02 -0.12313E-03 216 0.158E-01 0.124E-01
DAV: 4 -0.112128020271E+03 0.90538E-03 -0.99294E-04 240 0.137E-01 0.471E-02
DAV: 5 -0.112129822118E+03 -0.18018E-02 -0.16646E-04 224 0.577E-02 0.258E-02
DAV: 6 -0.112129765682E+03 0.56436E-04 -0.11095E-04 244 0.445E-02 0.128E-02
DAV: 7 -0.112129880431E+03 -0.11475E-03 -0.10871E-05 216 0.155E-02 0.814E-03
DAV: 8 -0.112129837071E+03 0.43360E-04 -0.95657E-06 204 0.134E-02 0.285E-03
DAV: 9 -0.112129939990E+03 -0.10292E-03 -0.19066E-06 192 0.573E-03 0.174E-03
DAV: 10 -0.112129949779E+03 -0.97893E-05 -0.37286E-07 216 0.249E-03
135 F= -.11212995E+03 E0= -.11213188E+03 d E =-.309134E-02 mag= 2.0000
curvature: -5.35 expect dE=-0.851E-01 dE for cont linesearch -0.699E-05
trial: gam= 0.82464 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.545E-03 (trialstep = 0.201E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112129185515E+03 0.75447E-03 -0.46278E-01 208 0.265E+00 0.164E-01
DAV: 2 -0.112131399725E+03 -0.22142E-02 -0.98363E-03 224 0.350E-01 0.101E-01
DAV: 3 -0.112132219900E+03 -0.82018E-03 -0.27661E-04 216 0.772E-02 0.580E-02
DAV: 4 -0.112131735877E+03 0.48402E-03 -0.29314E-04 216 0.724E-02 0.224E-02
DAV: 5 -0.112132530619E+03 -0.79474E-03 -0.53219E-05 220 0.321E-02 0.144E-02
DAV: 6 -0.112132461957E+03 0.68662E-04 -0.36153E-05 232 0.250E-02 0.652E-03
DAV: 7 -0.112132532586E+03 -0.70629E-04 -0.34586E-06 200 0.909E-03 0.399E-03
DAV: 8 -0.112132511207E+03 0.21380E-04 -0.25364E-06 180 0.682E-03 0.167E-03
DAV: 9 -0.112132559907E+03 -0.48700E-04 -0.53818E-07 192 0.308E-03 0.113E-03
DAV: 10 -0.112132564045E+03 -0.41384E-05 -0.12972E-07 216 0.160E-03
136 F= -.11213256E+03 E0= -.11213450E+03 d E =-.261427E-02 mag= 2.0000
trial-energy change: -0.002614 1 .order -0.002572 -0.003288 -0.001856
step: 0.3946(harm= 0.4619) dis= 0.01233 next Energy= -112.133493 (dE=-0.354E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112130515528E+03 0.20444E-02 -0.42757E-01 208 0.255E+00 0.158E-01
DAV: 2 -0.112132614816E+03 -0.20993E-02 -0.90844E-03 216 0.337E-01 0.975E-02
DAV: 3 -0.112133409702E+03 -0.79489E-03 -0.25507E-04 224 0.742E-02 0.557E-02
DAV: 4 -0.112132931134E+03 0.47857E-03 -0.27158E-04 224 0.695E-02 0.216E-02
DAV: 5 -0.112133706918E+03 -0.77578E-03 -0.49115E-05 224 0.309E-02 0.138E-02
DAV: 6 -0.112133647171E+03 0.59747E-04 -0.32691E-05 200 0.239E-02 0.606E-03
DAV: 7 -0.112133711045E+03 -0.63874E-04 -0.35268E-06 200 0.885E-03 0.377E-03
DAV: 8 -0.112133693551E+03 0.17494E-04 -0.22495E-06 168 0.645E-03 0.158E-03
DAV: 9 -0.112133734850E+03 -0.41299E-04 -0.47898E-07 192 0.286E-03 0.110E-03
DAV: 10 -0.112133737853E+03 -0.30033E-05 -0.12042E-07 216 0.159E-03
137 F= -.11213374E+03 E0= -.11213567E+03 d E =-.378807E-02 mag= 2.0000
curvature: -2.26 expect dE=-0.152E-01 dE for cont linesearch -0.841E-04
ZBRENT: extrapolating
opt : 0.4675 next Energy= -112.133830 (dE=-0.388E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112132845679E+03 0.88917E-03 -0.60715E-02 216 0.960E-01 0.594E-02
DAV: 2 -0.112133470931E+03 -0.62525E-03 -0.12961E-03 224 0.127E-01 0.368E-02
DAV: 3 -0.112133759798E+03 -0.28887E-03 -0.36593E-05 216 0.283E-02 0.211E-02
DAV: 4 -0.112133574598E+03 0.18520E-03 -0.39186E-05 216 0.266E-02 0.820E-03
DAV: 5 -0.112133840082E+03 -0.26548E-03 -0.70678E-06 188 0.124E-02 0.535E-03
DAV: 6 -0.112133826394E+03 0.13688E-04 -0.53923E-06 168 0.100E-02 0.227E-03
DAV: 7 -0.112133842214E+03 -0.15820E-04 -0.91037E-07 192 0.414E-03 0.151E-03
DAV: 8 -0.112133837636E+03 0.45777E-05 -0.26842E-07 168 0.250E-03
138 F= -.11213384E+03 E0= -.11213577E+03 d E =-.388786E-02 mag= 2.0000
curvature: -2.47 expect dE=-0.237E-01 dE for cont linesearch -0.148E-08
trial: gam= 0.73547 g(F)= 0.961E-02 g(S)= 0.000E+00 ort = 0.101E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112132608521E+03 0.12337E-02 -0.42399E-01 208 0.255E+00 0.154E-01
DAV: 2 -0.112134752343E+03 -0.21438E-02 -0.86226E-03 224 0.332E-01 0.946E-02
DAV: 3 -0.112135542045E+03 -0.78970E-03 -0.25917E-04 212 0.689E-02 0.529E-02
DAV: 4 -0.112135149910E+03 0.39213E-03 -0.18659E-04 232 0.562E-02 0.190E-02
DAV: 5 -0.112135888213E+03 -0.73830E-03 -0.32858E-05 216 0.249E-02 0.107E-02
DAV: 6 -0.112135873495E+03 0.14718E-04 -0.14880E-05 208 0.156E-02 0.495E-03
DAV: 7 -0.112135909761E+03 -0.36266E-04 -0.19329E-06 208 0.641E-03 0.303E-03
DAV: 8 -0.112135903902E+03 0.58585E-05 -0.11617E-06 200 0.504E-03
139 F= -.11213590E+03 E0= -.11213784E+03 d E =-.206627E-02 mag= 2.0000
trial-energy change: -0.002066 1 .order -0.002057 -0.002446 -0.001667
step: 0.7989(harm= 0.7989) dis= 0.01946 next Energy= -112.137678 (dE=-0.384E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112129023709E+03 0.68861E-02 -0.19411E+00 208 0.545E+00 0.330E-01
DAV: 2 -0.112135073636E+03 -0.60499E-02 -0.39432E-02 220 0.709E-01 0.202E-01
DAV: 3 -0.112136686844E+03 -0.16132E-02 -0.11231E-03 212 0.145E-01 0.113E-01
DAV: 4 -0.112135894500E+03 0.79234E-03 -0.83935E-04 228 0.118E-01 0.407E-02
DAV: 5 -0.112137603904E+03 -0.17094E-02 -0.14216E-04 224 0.505E-02 0.223E-02
DAV: 6 -0.112137565133E+03 0.38771E-04 -0.64446E-05 232 0.317E-02 0.109E-02
DAV: 7 -0.112137700514E+03 -0.13538E-03 -0.57226E-06 200 0.122E-02 0.646E-03
DAV: 8 -0.112137644984E+03 0.55530E-04 -0.57408E-06 192 0.109E-02 0.229E-03
DAV: 9 -0.112137753247E+03 -0.10826E-03 -0.13543E-06 192 0.504E-03 0.154E-03
DAV: 10 -0.112137757236E+03 -0.39896E-05 -0.35629E-07 192 0.286E-03
140 F= -.11213776E+03 E0= -.11213969E+03 d E =-.391960E-02 mag= 2.0000
curvature: -4.25 expect dE=-0.478E-01 dE for cont linesearch -0.511E-06
trial: gam= 1.14500 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.256E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112135754210E+03 0.19990E-02 -0.56136E-01 208 0.293E+00 0.184E-01
DAV: 2 -0.112138436331E+03 -0.26821E-02 -0.11310E-02 216 0.377E-01 0.110E-01
DAV: 3 -0.112139338268E+03 -0.90194E-03 -0.31791E-04 220 0.740E-02 0.598E-02
DAV: 4 -0.112138953369E+03 0.38490E-03 -0.20067E-04 232 0.575E-02 0.202E-02
DAV: 5 -0.112139900665E+03 -0.94730E-03 -0.37120E-05 216 0.251E-02 0.101E-02
DAV: 6 -0.112139803512E+03 0.97153E-04 -0.78717E-06 160 0.124E-02 0.448E-03
DAV: 7 -0.112139912334E+03 -0.10882E-03 -0.25988E-06 184 0.680E-03 0.224E-03
DAV: 8 -0.112139888433E+03 0.23901E-04 -0.62129E-07 192 0.373E-03 0.115E-03
DAV: 9 -0.112139924369E+03 -0.35936E-04 -0.32805E-07 184 0.253E-03 0.604E-04
DAV: 10 -0.112139935493E+03 -0.11124E-04 -0.13566E-07 212 0.150E-03 0.407E-04
DAV: 11 -0.112139939633E+03 -0.41397E-05 -0.12225E-07 192 0.128E-03
141 F= -.11213994E+03 E0= -.11214187E+03 d E =-.218240E-02 mag= 2.0000
trial-energy change: -0.002182 1 .order -0.002107 -0.002849 -0.001366
step: 0.4143(harm= 0.4920) dis= 0.01401 next Energy= -112.140379 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112138181292E+03 0.17542E-02 -0.21420E-01 208 0.181E+00 0.114E-01
DAV: 2 -0.112139654495E+03 -0.14732E-02 -0.43176E-03 232 0.233E-01 0.682E-02
DAV: 3 -0.112140207517E+03 -0.55302E-03 -0.12190E-04 212 0.459E-02 0.371E-02
DAV: 4 -0.112139958878E+03 0.24864E-03 -0.76665E-05 232 0.356E-02 0.126E-02
DAV: 5 -0.112140520040E+03 -0.56116E-03 -0.14190E-05 184 0.161E-02 0.618E-03
DAV: 6 -0.112140472101E+03 0.47939E-04 -0.32579E-06 176 0.793E-03 0.275E-03
DAV: 7 -0.112140520249E+03 -0.48148E-04 -0.11168E-06 168 0.428E-03 0.140E-03
DAV: 8 -0.112140511536E+03 0.87138E-05 -0.26514E-07 196 0.235E-03
142 F= -.11214051E+03 E0= -.11214244E+03 d E =-.275430E-02 mag= 2.0000
curvature: -2.86 expect dE=-0.135E-01 dE for cont linesearch -0.608E-04
ZBRENT: extrapolating
opt : 0.4920 next Energy= -112.140580 (dE=-0.282E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112139592172E+03 0.92808E-03 -0.51667E-02 216 0.888E-01 0.558E-02
DAV: 2 -0.112140230059E+03 -0.63789E-03 -0.10432E-03 228 0.115E-01 0.335E-02
DAV: 3 -0.112140489154E+03 -0.25910E-03 -0.29389E-05 204 0.229E-02 0.183E-02
DAV: 4 -0.112140354852E+03 0.13430E-03 -0.19176E-05 212 0.181E-02 0.617E-03
DAV: 5 -0.112140614849E+03 -0.26000E-03 -0.38508E-06 164 0.900E-03 0.306E-03
DAV: 6 -0.112140594959E+03 0.19889E-04 -0.91268E-07 172 0.435E-03 0.135E-03
DAV: 7 -0.112140612597E+03 -0.17638E-04 -0.32932E-07 172 0.238E-03 0.717E-04
DAV: 8 -0.112140613180E+03 -0.58247E-06 -0.81660E-08 216 0.129E-03
143 F= -.11214061E+03 E0= -.11214255E+03 d E =-.285594E-02 mag= 2.0000
curvature: -3.21 expect dE=-0.201E-01 dE for cont linesearch -0.275E-08
trial: gam= 0.55101 g(F)= 0.626E-02 g(S)= 0.000E+00 ort =-0.112E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.503E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112139466631E+03 0.11460E-02 -0.22879E-01 208 0.186E+00 0.121E-01
DAV: 2 -0.112141110843E+03 -0.16442E-02 -0.43583E-03 224 0.236E-01 0.729E-02
DAV: 3 -0.112141688603E+03 -0.57776E-03 -0.14671E-04 232 0.484E-02 0.382E-02
DAV: 4 -0.112141473861E+03 0.21474E-03 -0.62995E-05 224 0.313E-02 0.121E-02
DAV: 5 -0.112142081342E+03 -0.60748E-03 -0.10390E-05 192 0.148E-02 0.593E-03
DAV: 6 -0.112142080867E+03 0.47450E-06 -0.24836E-06 172 0.645E-03
144 F= -.11214208E+03 E0= -.11214401E+03 d E =-.146769E-02 mag= 2.0000
trial-energy change: -0.001468 1 .order -0.001502 -0.001896 -0.001107
step: 0.7290(harm= 0.7290) dis= 0.01418 next Energy= -112.142892 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112138935870E+03 0.31455E-02 -0.45073E-01 208 0.261E+00 0.170E-01
DAV: 2 -0.112141431482E+03 -0.24956E-02 -0.86221E-03 232 0.332E-01 0.102E-01
DAV: 3 -0.112142235336E+03 -0.80385E-03 -0.27376E-04 224 0.672E-02 0.538E-02
DAV: 4 -0.112141965752E+03 0.26958E-03 -0.12523E-04 228 0.435E-02 0.180E-02
DAV: 5 -0.112142865091E+03 -0.89934E-03 -0.19172E-05 192 0.199E-02 0.835E-03
DAV: 6 -0.112142825458E+03 0.39633E-04 -0.51110E-06 168 0.917E-03 0.362E-03
DAV: 7 -0.112142921517E+03 -0.96059E-04 -0.10720E-06 184 0.460E-03 0.191E-03
DAV: 8 -0.112142906630E+03 0.14887E-04 -0.64651E-07 200 0.364E-03 0.843E-04
DAV: 9 -0.112142944847E+03 -0.38217E-04 -0.19884E-07 196 0.192E-03 0.602E-04
DAV: 10 -0.112142947171E+03 -0.23241E-05 -0.10205E-07 224 0.127E-03
145 F= -.11214295E+03 E0= -.11214488E+03 d E =-.233399E-02 mag= 2.0000
curvature: -2.93 expect dE=-0.230E-01 dE for cont linesearch -0.195E-06
trial: gam= 1.26789 g(F)= 0.786E-02 g(S)= 0.000E+00 ort =-0.579E-04 (trialstep = 0.221E+00)
search vector abs. value= 0.885E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112141684081E+03 0.12608E-02 -0.20785E-01 212 0.176E+00 0.115E-01
DAV: 2 -0.112143276977E+03 -0.15929E-02 -0.37833E-03 224 0.219E-01 0.718E-02
DAV: 3 -0.112143796029E+03 -0.51905E-03 -0.14436E-04 232 0.493E-02 0.363E-02
DAV: 4 -0.112143685678E+03 0.11035E-03 -0.67626E-05 228 0.308E-02 0.124E-02
DAV: 5 -0.112144259494E+03 -0.57382E-03 -0.93973E-06 204 0.150E-02 0.621E-03
DAV: 6 -0.112144215781E+03 0.43714E-04 -0.50858E-06 168 0.987E-03 0.294E-03
DAV: 7 -0.112144283195E+03 -0.67414E-04 -0.96195E-07 192 0.447E-03 0.182E-03
DAV: 8 -0.112144270605E+03 0.12589E-04 -0.63143E-07 200 0.373E-03 0.820E-04
DAV: 9 -0.112144304692E+03 -0.34087E-04 -0.16969E-07 192 0.188E-03 0.579E-04
DAV: 10 -0.112144306901E+03 -0.22081E-05 -0.43556E-08 224 0.979E-04
146 F= -.11214431E+03 E0= -.11214624E+03 d E =-.135973E-02 mag= 2.0000
trial-energy change: -0.001360 1 .order -0.001333 -0.001717 -0.000948
step: 0.4926(harm= 0.4926) dis= 0.01170 next Energy= -112.144864 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112141576470E+03 0.27282E-02 -0.31583E-01 208 0.217E+00 0.142E-01
DAV: 2 -0.112143614292E+03 -0.20378E-02 -0.57622E-03 224 0.270E-01 0.886E-02
DAV: 3 -0.112144253798E+03 -0.63951E-03 -0.20830E-04 224 0.603E-02 0.447E-02
DAV: 4 -0.112144136680E+03 0.11712E-03 -0.10509E-04 236 0.379E-02 0.160E-02
DAV: 5 -0.112144866750E+03 -0.73007E-03 -0.13919E-05 200 0.184E-02 0.769E-03
DAV: 6 -0.112144786683E+03 0.80067E-04 -0.82337E-06 168 0.124E-02 0.370E-03
DAV: 7 -0.112144888007E+03 -0.10132E-03 -0.15274E-06 192 0.573E-03 0.228E-03
DAV: 8 -0.112144865895E+03 0.22112E-04 -0.11565E-06 208 0.489E-03 0.114E-03
DAV: 9 -0.112144912299E+03 -0.46405E-04 -0.27241E-07 192 0.247E-03 0.796E-04
DAV: 10 -0.112144914943E+03 -0.26433E-05 -0.91163E-08 200 0.143E-03
147 F= -.11214491E+03 E0= -.11214685E+03 d E =-.196777E-02 mag= 2.0000
curvature: -2.80 expect dE=-0.146E-01 dE for cont linesearch -0.302E-08
trial: gam= 0.63275 g(F)= 0.521E-02 g(S)= 0.000E+00 ort = 0.977E-05 (trialstep = 0.275E+00)
search vector abs. value= 0.407E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112143751975E+03 0.11603E-02 -0.16509E-01 208 0.158E+00 0.997E-02
DAV: 2 -0.112145138757E+03 -0.13868E-02 -0.31427E-03 232 0.201E-01 0.644E-02
DAV: 3 -0.112145690193E+03 -0.55144E-03 -0.10135E-04 224 0.431E-02 0.348E-02
DAV: 4 -0.112145503178E+03 0.18702E-03 -0.59880E-05 224 0.301E-02 0.126E-02
DAV: 5 -0.112145978535E+03 -0.47536E-03 -0.10104E-05 208 0.152E-02 0.615E-03
DAV: 6 -0.112145957495E+03 0.21041E-04 -0.48043E-06 168 0.933E-03 0.288E-03
DAV: 7 -0.112146006549E+03 -0.49054E-04 -0.92501E-07 200 0.439E-03 0.171E-03
DAV: 8 -0.112145998141E+03 0.84081E-05 -0.56466E-07 192 0.340E-03
148 F= -.11214600E+03 E0= -.11214793E+03 d E =-.108320E-02 mag= 2.0000
trial-energy change: -0.001083 1 .order -0.001094 -0.001435 -0.000753
step: 0.5784(harm= 0.5784) dis= 0.00925 next Energy= -112.146424 (dE=-0.151E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112143881533E+03 0.21250E-02 -0.20092E-01 208 0.174E+00 0.110E-01
DAV: 2 -0.112145446873E+03 -0.15653E-02 -0.38330E-03 232 0.222E-01 0.710E-02
DAV: 3 -0.112146056373E+03 -0.60950E-03 -0.12268E-04 212 0.474E-02 0.385E-02
DAV: 4 -0.112145850292E+03 0.20608E-03 -0.74020E-05 224 0.336E-02 0.139E-02
DAV: 5 -0.112146382923E+03 -0.53263E-03 -0.12367E-05 196 0.169E-02 0.687E-03
DAV: 6 -0.112146356040E+03 0.26884E-04 -0.63477E-06 164 0.108E-02 0.328E-03
DAV: 7 -0.112146414721E+03 -0.58681E-04 -0.12084E-06 192 0.500E-03 0.199E-03
DAV: 8 -0.112146400527E+03 0.14193E-04 -0.74223E-07 184 0.393E-03 0.105E-03
DAV: 9 -0.112146432148E+03 -0.31620E-04 -0.18783E-07 216 0.208E-03 0.753E-04
DAV: 10 -0.112146433743E+03 -0.15950E-05 -0.10575E-07 208 0.159E-03
149 F= -.11214643E+03 E0= -.11214837E+03 d E =-.151880E-02 mag= 2.0000
curvature: -2.25 expect dE=-0.108E-01 dE for cont linesearch -0.858E-06
trial: gam= 0.95180 g(F)= 0.480E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.414E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112144543569E+03 0.18886E-02 -0.26130E-01 208 0.198E+00 0.125E-01
DAV: 2 -0.112146378107E+03 -0.18345E-02 -0.49486E-03 232 0.248E-01 0.780E-02
DAV: 3 -0.112147036982E+03 -0.65888E-03 -0.15460E-04 220 0.548E-02 0.411E-02
DAV: 4 -0.112146826188E+03 0.21079E-03 -0.93351E-05 232 0.379E-02 0.138E-02
DAV: 5 -0.112147455174E+03 -0.62899E-03 -0.13568E-05 200 0.166E-02 0.750E-03
DAV: 6 -0.112147447182E+03 0.79920E-05 -0.46782E-06 184 0.865E-03
150 F= -.11214745E+03 E0= -.11214938E+03 d E =-.101344E-02 mag= 2.0000
trial-energy change: -0.001013 1 .order -0.001068 -0.001543 -0.000592
step: 0.5351(harm= 0.5351) dis= 0.00893 next Energy= -112.147686 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112145982915E+03 0.14723E-02 -0.10136E-01 224 0.123E+00 0.781E-02
DAV: 2 -0.112147057948E+03 -0.10750E-02 -0.19278E-03 228 0.155E-01 0.485E-02
DAV: 3 -0.112147453453E+03 -0.39550E-03 -0.59715E-05 224 0.343E-02 0.256E-02
DAV: 4 -0.112147318063E+03 0.13539E-03 -0.35908E-05 232 0.237E-02 0.869E-03
DAV: 5 -0.112147689716E+03 -0.37165E-03 -0.51595E-06 176 0.109E-02 0.465E-03
DAV: 6 -0.112147682167E+03 0.75492E-05 -0.21667E-06 176 0.603E-03
151 F= -.11214768E+03 E0= -.11214961E+03 d E =-.124842E-02 mag= 2.0000
curvature: -2.37 expect dE=-0.954E-02 dE for cont linesearch -0.183E-07
trial: gam= 0.77884 g(F)= 0.403E-02 g(S)= 0.000E+00 ort = 0.179E-04 (trialstep = 0.371E+00)
search vector abs. value= 0.292E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112145986860E+03 0.17029E-02 -0.25313E-01 208 0.196E+00 0.123E-01
DAV: 2 -0.112147805672E+03 -0.18188E-02 -0.50606E-03 232 0.248E-01 0.743E-02
DAV: 3 -0.112148483829E+03 -0.67816E-03 -0.12774E-04 232 0.512E-02 0.403E-02
DAV: 4 -0.112148139326E+03 0.34450E-03 -0.86772E-05 240 0.388E-02 0.132E-02
DAV: 5 -0.112148837879E+03 -0.69855E-03 -0.15341E-05 192 0.196E-02 0.741E-03
DAV: 6 -0.112148827148E+03 0.10731E-04 -0.79565E-06 200 0.123E-02 0.377E-03
DAV: 7 -0.112148875828E+03 -0.48680E-04 -0.12070E-06 204 0.494E-03 0.250E-03
DAV: 8 -0.112148850236E+03 0.25593E-04 -0.93734E-07 184 0.430E-03 0.124E-03
DAV: 9 -0.112148895088E+03 -0.44852E-04 -0.25407E-07 200 0.258E-03 0.830E-04
DAV: 10 -0.112148897990E+03 -0.29028E-05 -0.10338E-07 224 0.157E-03
152 F= -.11214890E+03 E0= -.11215083E+03 d E =-.121582E-02 mag= 2.0000
trial-energy change: -0.001216 1 .order -0.001166 -0.001499 -0.000833
step: 0.6336(harm= 0.8353) dis= 0.00859 next Energy= -112.149211 (dE=-0.153E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112147384747E+03 0.15103E-02 -0.12721E-01 216 0.139E+00 0.874E-02
DAV: 2 -0.112148586510E+03 -0.12018E-02 -0.25462E-03 232 0.176E-01 0.528E-02
DAV: 3 -0.112149059832E+03 -0.47332E-03 -0.64787E-05 216 0.367E-02 0.286E-02
DAV: 4 -0.112148803864E+03 0.25597E-03 -0.44183E-05 232 0.278E-02 0.938E-03
DAV: 5 -0.112149291341E+03 -0.48748E-03 -0.77965E-06 168 0.144E-02 0.521E-03
DAV: 6 -0.112149284787E+03 0.65546E-05 -0.40929E-06 176 0.911E-03
153 F= -.11214928E+03 E0= -.11215122E+03 d E =-.160262E-02 mag= 2.0000
curvature: -2.45 expect dE=-0.813E-02 dE for cont linesearch -0.855E-04
ZBRENT: increasing intervall
opt : 1.1593 next Energy= -112.149165 (dE=-0.148E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112144776617E+03 0.45147E-02 -0.50908E-01 208 0.278E+00 0.175E-01
DAV: 2 -0.112147568597E+03 -0.27920E-02 -0.10174E-02 224 0.352E-01 0.105E-01
DAV: 3 -0.112148536470E+03 -0.96787E-03 -0.25630E-04 224 0.723E-02 0.572E-02
DAV: 4 -0.112148048721E+03 0.48775E-03 -0.17213E-04 232 0.545E-02 0.187E-02
DAV: 5 -0.112149071600E+03 -0.10229E-02 -0.31853E-05 208 0.272E-02 0.105E-02
DAV: 6 -0.112149057293E+03 0.14307E-04 -0.13122E-05 184 0.157E-02 0.527E-03
DAV: 7 -0.112149127625E+03 -0.70332E-04 -0.18729E-06 192 0.630E-03 0.338E-03
DAV: 8 -0.112149109910E+03 0.17715E-04 -0.17692E-06 180 0.574E-03 0.168E-03
DAV: 9 -0.112149171023E+03 -0.61113E-04 -0.45917E-07 192 0.348E-03 0.113E-03
DAV: 10 -0.112149174406E+03 -0.33835E-05 -0.23966E-07 232 0.241E-03
154 F= -.11214917E+03 E0= -.11215111E+03 d E =-.149224E-02 mag= 2.0000
curvature: 3.44 expect dE= 0.392E-01 dE for cont linesearch 0.283E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8411 next Energy= -112.149390 (dE=-0.171E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112146981738E+03 0.21893E-02 -0.18662E-01 208 0.168E+00 0.106E-01
DAV: 2 -0.112148530061E+03 -0.15483E-02 -0.37420E-03 232 0.214E-01 0.637E-02
DAV: 3 -0.112149087813E+03 -0.55775E-03 -0.99996E-05 232 0.442E-02 0.346E-02
DAV: 4 -0.112148787081E+03 0.30073E-03 -0.63616E-05 240 0.335E-02 0.109E-02
DAV: 5 -0.112149373711E+03 -0.58663E-03 -0.11078E-05 200 0.162E-02 0.627E-03
DAV: 6 -0.112149387473E+03 -0.13762E-04 -0.54130E-06 200 0.105E-02 0.311E-03
DAV: 7 -0.112149416947E+03 -0.29473E-04 -0.94761E-07 200 0.424E-03 0.208E-03
DAV: 8 -0.112149397435E+03 0.19511E-04 -0.54631E-07 184 0.349E-03 0.927E-04
DAV: 9 -0.112149435486E+03 -0.38050E-04 -0.18260E-07 208 0.214E-03 0.598E-04
DAV: 10 -0.112149435836E+03 -0.35018E-06 -0.51901E-08 232 0.108E-03
155 F= -.11214944E+03 E0= -.11215137E+03 d E =-.175367E-02 mag= 2.0000
curvature: -1.27 expect dE=-0.710E-02 dE for cont linesearch -0.126E-08
trial: gam= 1.43476 g(F)= 0.558E-02 g(S)= 0.000E+00 ort =-0.538E-05 (trialstep = 0.207E+00)
search vector abs. value= 0.656E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112148083926E+03 0.13516E-02 -0.17606E-01 216 0.165E+00 0.106E-01
DAV: 2 -0.112149525026E+03 -0.14411E-02 -0.33836E-03 220 0.205E-01 0.614E-02
DAV: 3 -0.112150122201E+03 -0.59718E-03 -0.11031E-04 244 0.455E-02 0.338E-02
DAV: 4 -0.112149852661E+03 0.26954E-03 -0.56235E-05 240 0.315E-02 0.117E-02
DAV: 5 -0.112150389201E+03 -0.53654E-03 -0.90633E-06 200 0.153E-02 0.597E-03
DAV: 6 -0.112150388360E+03 0.84139E-06 -0.56079E-06 176 0.106E-02
156 F= -.11215039E+03 E0= -.11215232E+03 d E =-.952524E-03 mag= 2.0000
trial-energy change: -0.000953 1 .order -0.000992 -0.001151 -0.000832
step: 0.7464(harm= 0.7464) dis= 0.01465 next Energy= -112.151514 (dE=-0.208E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112144254723E+03 0.61345E-02 -0.12007E+00 208 0.430E+00 0.277E-01
DAV: 2 -0.112148989192E+03 -0.47345E-02 -0.23094E-02 232 0.535E-01 0.161E-01
DAV: 3 -0.112150546116E+03 -0.15569E-02 -0.70542E-04 220 0.116E-01 0.882E-02
DAV: 4 -0.112149925110E+03 0.62101E-03 -0.38260E-04 232 0.801E-02 0.318E-02
DAV: 5 -0.112151443415E+03 -0.15183E-02 -0.59946E-05 224 0.368E-02 0.156E-02
DAV: 6 -0.112151358227E+03 0.85188E-04 -0.32761E-05 216 0.245E-02 0.817E-03
DAV: 7 -0.112151520208E+03 -0.16198E-03 -0.34319E-06 208 0.961E-03 0.512E-03
DAV: 8 -0.112151481473E+03 0.38735E-04 -0.56624E-06 196 0.100E-02 0.255E-03
DAV: 9 -0.112151580530E+03 -0.99057E-04 -0.84849E-07 192 0.427E-03 0.169E-03
DAV: 10 -0.112151593422E+03 -0.12892E-04 -0.29287E-07 224 0.258E-03 0.757E-04
DAV: 11 -0.112151603502E+03 -0.10080E-04 -0.28854E-07 176 0.218E-03 0.520E-04
DAV: 12 -0.112151609466E+03 -0.59645E-05 -0.11972E-07 216 0.118E-03
157 F= -.11215161E+03 E0= -.11215354E+03 d E =-.217363E-02 mag= 2.0000
curvature: -4.40 expect dE=-0.352E-01 dE for cont linesearch -0.234E-05
trial: gam= 1.41021 g(F)= 0.800E-02 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.148E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112150271594E+03 0.13319E-02 -0.18723E-01 224 0.171E+00 0.110E-01
DAV: 2 -0.112151762648E+03 -0.14911E-02 -0.36178E-03 220 0.213E-01 0.632E-02
DAV: 3 -0.112152401108E+03 -0.63846E-03 -0.98456E-05 224 0.426E-02 0.355E-02
DAV: 4 -0.112152078369E+03 0.32274E-03 -0.63950E-05 240 0.339E-02 0.127E-02
DAV: 5 -0.112152697828E+03 -0.61946E-03 -0.10682E-05 200 0.161E-02 0.645E-03
DAV: 6 -0.112152654844E+03 0.42984E-04 -0.60747E-06 176 0.115E-02 0.323E-03
DAV: 7 -0.112152693324E+03 -0.38479E-04 -0.11848E-06 200 0.462E-03 0.222E-03
DAV: 8 -0.112152687611E+03 0.57127E-05 -0.48157E-07 176 0.344E-03
158 F= -.11215269E+03 E0= -.11215462E+03 d E =-.107814E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001078 1 .order -0.001091 -0.001227 -0.000954
step: 0.5940(harm= 0.6675) dis= 0.01751 next Energy= -112.154368 (dE=-0.276E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112145251625E+03 0.74417E-02 -0.16852E+00 208 0.512E+00 0.334E-01
DAV: 2 -0.112151170137E+03 -0.59185E-02 -0.32599E-02 228 0.641E-01 0.190E-01
DAV: 3 -0.112153095751E+03 -0.19256E-02 -0.87363E-04 212 0.126E-01 0.107E-01
DAV: 4 -0.112152175748E+03 0.92000E-03 -0.57532E-04 240 0.102E-01 0.382E-02
DAV: 5 -0.112154219367E+03 -0.20436E-02 -0.95493E-05 224 0.451E-02 0.196E-02
DAV: 6 -0.112154057511E+03 0.16186E-03 -0.56636E-05 216 0.335E-02 0.106E-02
DAV: 7 -0.112154220481E+03 -0.16297E-03 -0.69650E-06 216 0.117E-02 0.692E-03
DAV: 8 -0.112154207056E+03 0.13425E-04 -0.67069E-06 184 0.110E-02 0.218E-03
DAV: 9 -0.112154316512E+03 -0.10946E-03 -0.12209E-06 192 0.468E-03 0.132E-03
DAV: 10 -0.112154341609E+03 -0.25097E-04 -0.27754E-07 192 0.217E-03 0.948E-04
DAV: 11 -0.112154353027E+03 -0.11418E-04 -0.27485E-07 192 0.203E-03 0.478E-04
DAV: 12 -0.112154359755E+03 -0.67283E-05 -0.19862E-07 200 0.156E-03
159 F= -.11215436E+03 E0= -.11215629E+03 d E =-.275029E-02 mag= 2.0000
curvature: -5.50 expect dE=-0.443E-01 dE for cont linesearch -0.221E-04
trial: gam= 0.97171 g(F)= 0.805E-02 g(S)= 0.000E+00 ort = 0.747E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112151938687E+03 0.24143E-02 -0.43628E-01 216 0.260E+00 0.161E-01
DAV: 2 -0.112154489296E+03 -0.25506E-02 -0.85702E-03 240 0.325E-01 0.973E-02
DAV: 3 -0.112155388918E+03 -0.89962E-03 -0.22661E-04 216 0.629E-02 0.522E-02
DAV: 4 -0.112154976341E+03 0.41258E-03 -0.12041E-04 240 0.462E-02 0.157E-02
DAV: 5 -0.112155965423E+03 -0.98908E-03 -0.24272E-05 208 0.217E-02 0.850E-03
DAV: 6 -0.112155974795E+03 -0.93717E-05 -0.43101E-06 176 0.100E-02
160 F= -.11215597E+03 E0= -.11215791E+03 d E =-.161504E-02 mag= 2.0000
trial-energy change: -0.001615 1 .order -0.001686 -0.002059 -0.001312
step: 0.6474(harm= 0.6474) dis= 0.01740 next Energy= -112.157200 (dE=-0.284E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112149022043E+03 0.69434E-02 -0.13494E+00 208 0.457E+00 0.283E-01
DAV: 2 -0.112154316801E+03 -0.52948E-02 -0.26525E-02 232 0.572E-01 0.171E-01
DAV: 3 -0.112155877296E+03 -0.15605E-02 -0.68700E-04 216 0.109E-01 0.918E-02
DAV: 4 -0.112155235784E+03 0.64151E-03 -0.36259E-04 224 0.801E-02 0.276E-02
DAV: 5 -0.112157040792E+03 -0.18050E-02 -0.74896E-05 220 0.366E-02 0.151E-02
DAV: 6 -0.112157040148E+03 0.64354E-06 -0.11353E-05 176 0.166E-02
161 F= -.11215704E+03 E0= -.11215897E+03 d E =-.268039E-02 mag= 2.0000
curvature: -5.19 expect dE=-0.395E-01 dE for cont linesearch -0.812E-06
trial: gam= 1.06759 g(F)= 0.760E-02 g(S)= 0.000E+00 ort = 0.148E-03 (trialstep = 0.265E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112153448452E+03 0.35923E-02 -0.64769E-01 208 0.315E+00 0.199E-01
DAV: 2 -0.112156765546E+03 -0.33171E-02 -0.12469E-02 232 0.391E-01 0.119E-01
DAV: 3 -0.112157814932E+03 -0.10494E-02 -0.31183E-04 224 0.744E-02 0.641E-02
DAV: 4 -0.112157357648E+03 0.45728E-03 -0.19583E-04 232 0.556E-02 0.205E-02
DAV: 5 -0.112158644705E+03 -0.12871E-02 -0.33078E-05 208 0.248E-02 0.108E-02
DAV: 6 -0.112158536434E+03 0.10827E-03 -0.76395E-06 164 0.116E-02 0.501E-03
DAV: 7 -0.112158683062E+03 -0.14663E-03 -0.21791E-06 192 0.631E-03 0.251E-03
DAV: 8 -0.112158671936E+03 0.11126E-04 -0.63473E-07 208 0.388E-03 0.121E-03
DAV: 9 -0.112158728723E+03 -0.56786E-04 -0.42422E-07 184 0.278E-03 0.661E-04
DAV: 10 -0.112158734154E+03 -0.54312E-05 -0.11295E-07 208 0.140E-03
162 F= -.11215873E+03 E0= -.11216067E+03 d E =-.169401E-02 mag= 2.0000
trial-energy change: -0.001694 1 .order -0.001515 -0.002059 -0.000970
step: 0.3653(harm= 0.5017) dis= 0.01024 next Energy= -112.158927 (dE=-0.189E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112157357007E+03 0.13717E-02 -0.92140E-02 224 0.119E+00 0.746E-02
DAV: 2 -0.112158363256E+03 -0.10062E-02 -0.17686E-03 220 0.148E-01 0.448E-02
DAV: 3 -0.112158747271E+03 -0.38402E-03 -0.45270E-05 224 0.286E-02 0.240E-02
DAV: 4 -0.112158545179E+03 0.20209E-03 -0.28514E-05 216 0.216E-02 0.763E-03
DAV: 5 -0.112159004685E+03 -0.45951E-03 -0.50967E-06 176 0.107E-02 0.403E-03
DAV: 6 -0.112158969532E+03 0.35154E-04 -0.13709E-06 160 0.508E-03 0.191E-03
DAV: 7 -0.112159010223E+03 -0.40691E-04 -0.41631E-07 192 0.270E-03 0.995E-04
DAV: 8 -0.112159010869E+03 -0.64611E-06 -0.10652E-07 208 0.157E-03
163 F= -.11215901E+03 E0= -.11216094E+03 d E =-.197072E-02 mag= 2.0000
curvature: -3.63 expect dE=-0.153E-01 dE for cont linesearch -0.951E-04
ZBRENT: increasing intervall
opt : 0.5655 next Energy= -112.159119 (dE=-0.208E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112155402931E+03 0.36073E-02 -0.36850E-01 208 0.237E+00 0.149E-01
DAV: 2 -0.112157698688E+03 -0.22958E-02 -0.70614E-03 224 0.295E-01 0.896E-02
DAV: 3 -0.112158479138E+03 -0.78045E-03 -0.18105E-04 224 0.566E-02 0.481E-02
DAV: 4 -0.112158108013E+03 0.37112E-03 -0.11238E-04 232 0.423E-02 0.152E-02
DAV: 5 -0.112159064280E+03 -0.95627E-03 -0.18812E-05 196 0.191E-02 0.811E-03
DAV: 6 -0.112159004011E+03 0.60270E-04 -0.44551E-06 164 0.906E-03 0.381E-03
DAV: 7 -0.112159093243E+03 -0.89232E-04 -0.15491E-06 192 0.499E-03 0.192E-03
DAV: 8 -0.112159088948E+03 0.42942E-05 -0.36609E-07 196 0.292E-03
164 F= -.11215909E+03 E0= -.11216102E+03 d E =-.204880E-02 mag= 2.0000
curvature: -4.13 expect dE=-0.345E-01 dE for cont linesearch -0.244E-04
trial: gam= 1.16220 g(F)= 0.835E-02 g(S)= 0.000E+00 ort =-0.997E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.233E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112155127230E+03 0.39660E-02 -0.71101E-01 208 0.329E+00 0.207E-01
DAV: 2 -0.112158510473E+03 -0.33832E-02 -0.13136E-02 220 0.401E-01 0.123E-01
DAV: 3 -0.112159680872E+03 -0.11704E-02 -0.31034E-04 228 0.760E-02 0.670E-02
DAV: 4 -0.112159194813E+03 0.48606E-03 -0.18533E-04 232 0.533E-02 0.213E-02
DAV: 5 -0.112160496996E+03 -0.13022E-02 -0.30723E-05 208 0.245E-02 0.985E-03
DAV: 6 -0.112160387993E+03 0.10900E-03 -0.76766E-06 168 0.117E-02 0.481E-03
DAV: 7 -0.112160530554E+03 -0.14256E-03 -0.15465E-06 192 0.565E-03 0.263E-03
DAV: 8 -0.112160511853E+03 0.18701E-04 -0.10068E-06 192 0.457E-03 0.113E-03
DAV: 9 -0.112160564707E+03 -0.52854E-04 -0.25513E-07 192 0.233E-03 0.635E-04
DAV: 10 -0.112160567469E+03 -0.27621E-05 -0.11396E-07 216 0.154E-03
165 F= -.11216057E+03 E0= -.11216250E+03 d E =-.147852E-02 mag= 2.0000
trial-energy change: -0.001479 1 .order -0.001457 -0.001688 -0.001226
step: 0.8582(harm= 0.8582) dis= 0.03089 next Energy= -112.162176 (dE=-0.309E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112143115096E+03 0.17450E-01 -0.50198E+00 208 0.873E+00 0.557E-01
DAV: 2 -0.112156124716E+03 -0.13010E-01 -0.93293E-02 224 0.107E+00 0.328E-01
DAV: 3 -0.112159248926E+03 -0.31242E-02 -0.21565E-03 228 0.200E-01 0.182E-01
DAV: 4 -0.112157940777E+03 0.13081E-02 -0.13406E-03 240 0.143E-01 0.574E-02
DAV: 5 -0.112161724358E+03 -0.37836E-02 -0.22141E-04 224 0.635E-02 0.266E-02
DAV: 6 -0.112161424014E+03 0.30034E-03 -0.62809E-05 224 0.319E-02 0.137E-02
DAV: 7 -0.112161901262E+03 -0.47725E-03 -0.76366E-06 192 0.146E-02 0.751E-03
DAV: 8 -0.112161836728E+03 0.64534E-04 -0.11765E-05 192 0.140E-02 0.427E-03
DAV: 9 -0.112162006341E+03 -0.16961E-03 -0.19033E-06 192 0.731E-03 0.234E-03
DAV: 10 -0.112162013640E+03 -0.72994E-05 -0.13171E-06 192 0.501E-03
166 F= -.11216201E+03 E0= -.11216395E+03 d E =-.292469E-02 mag= 2.0000
curvature: -13.92 expect dE=-0.174E+00 dE for cont linesearch -0.253E-05
trial: gam= 1.03562 g(F)= 0.125E-01 g(S)= 0.000E+00 ort =-0.206E-03 (trialstep = 0.320E+00)
search vector abs. value= 0.262E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112155990618E+03 0.60157E-02 -0.16290E+00 208 0.501E+00 0.328E-01
DAV: 2 -0.112161527010E+03 -0.55364E-02 -0.30926E-02 232 0.626E-01 0.183E-01
DAV: 3 -0.112163335561E+03 -0.18086E-02 -0.78057E-04 224 0.118E-01 0.103E-01
DAV: 4 -0.112162510641E+03 0.82492E-03 -0.42414E-04 240 0.834E-02 0.351E-02
DAV: 5 -0.112164410383E+03 -0.18997E-02 -0.73578E-05 240 0.370E-02 0.155E-02
DAV: 6 -0.112164234414E+03 0.17597E-03 -0.12309E-05 172 0.168E-02 0.747E-03
DAV: 7 -0.112164475318E+03 -0.24090E-03 -0.36992E-06 192 0.871E-03 0.363E-03
DAV: 8 -0.112164442784E+03 0.32533E-04 -0.15867E-06 184 0.566E-03 0.146E-03
DAV: 9 -0.112164521288E+03 -0.78504E-04 -0.55516E-07 192 0.330E-03 0.907E-04
DAV: 10 -0.112164528332E+03 -0.70440E-05 -0.19210E-07 192 0.208E-03
167 F= -.11216453E+03 E0= -.11216646E+03 d E =-.251469E-02 mag= 2.0000
trial-energy change: -0.002515 1 .order -0.002581 -0.003923 -0.001240
step: 0.5137(harm= 0.4673) dis= 0.02151 next Energy= -112.164890 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112160181355E+03 0.43399E-02 -0.60090E-01 224 0.304E+00 0.198E-01
DAV: 2 -0.112163023139E+03 -0.28418E-02 -0.11410E-02 232 0.380E-01 0.111E-01
DAV: 3 -0.112164108210E+03 -0.10851E-02 -0.28924E-04 212 0.721E-02 0.620E-02
DAV: 4 -0.112163573878E+03 0.53433E-03 -0.15711E-04 240 0.509E-02 0.212E-02
DAV: 5 -0.112164674523E+03 -0.11006E-02 -0.27227E-05 200 0.235E-02 0.933E-03
DAV: 6 -0.112164583688E+03 0.90834E-04 -0.50462E-06 176 0.106E-02 0.455E-03
DAV: 7 -0.112164696384E+03 -0.11270E-03 -0.16415E-06 192 0.561E-03 0.225E-03
DAV: 8 -0.112164686386E+03 0.99984E-05 -0.57686E-07 184 0.347E-03
168 F= -.11216469E+03 E0= -.11216662E+03 d E =-.267275E-02 mag= 2.0000
curvature: -4.50 expect dE=-0.271E-01 dE for cont linesearch -0.288E-04
ZBRENT: interpolating
opt : 0.4651 next Energy= -112.164718 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112163849630E+03 0.84675E-03 -0.37705E-02 224 0.762E-01 0.494E-02
DAV: 2 -0.112164438223E+03 -0.58859E-03 -0.71579E-04 240 0.954E-02 0.277E-02
DAV: 3 -0.112164665274E+03 -0.22705E-03 -0.16885E-05 184 0.182E-02 0.154E-02
DAV: 4 -0.112164551849E+03 0.11342E-03 -0.11681E-05 184 0.143E-02 0.523E-03
DAV: 5 -0.112164785872E+03 -0.23402E-03 -0.29675E-06 200 0.756E-03 0.229E-03
DAV: 6 -0.112164766560E+03 0.19313E-04 -0.51133E-07 192 0.332E-03 0.120E-03
DAV: 7 -0.112164789446E+03 -0.22886E-04 -0.21439E-07 184 0.187E-03 0.522E-04
DAV: 8 -0.112164788887E+03 0.55877E-06 -0.50433E-08 216 0.105E-03
169 F= -.11216479E+03 E0= -.11216672E+03 d E =-.277525E-02 mag= 2.0000
curvature: -4.92 expect dE=-0.231E-01 dE for cont linesearch -0.334E-07
trial: gam= 0.41816 g(F)= 0.469E-02 g(S)= 0.000E+00 ort = 0.422E-04 (trialstep = 0.349E+00)
search vector abs. value= 0.506E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112162705702E+03 0.20837E-02 -0.37798E-01 216 0.241E+00 0.151E-01
DAV: 2 -0.112164743736E+03 -0.20380E-02 -0.75365E-03 232 0.307E-01 0.894E-02
DAV: 3 -0.112165496787E+03 -0.75305E-03 -0.20803E-04 216 0.597E-02 0.482E-02
DAV: 4 -0.112165146569E+03 0.35022E-03 -0.11620E-04 252 0.421E-02 0.165E-02
DAV: 5 -0.112165901351E+03 -0.75478E-03 -0.18271E-05 200 0.195E-02 0.811E-03
DAV: 6 -0.112165824798E+03 0.76553E-04 -0.74477E-06 176 0.109E-02 0.365E-03
DAV: 7 -0.112165917662E+03 -0.92864E-04 -0.15357E-06 200 0.578E-03 0.216E-03
DAV: 8 -0.112165901141E+03 0.16522E-04 -0.92122E-07 192 0.442E-03 0.110E-03
DAV: 9 -0.112165936425E+03 -0.35284E-04 -0.25065E-07 192 0.230E-03 0.685E-04
DAV: 10 -0.112165940012E+03 -0.35868E-05 -0.13740E-07 200 0.159E-03
170 F= -.11216594E+03 E0= -.11216787E+03 d E =-.115113E-02 mag= 2.0000
trial-energy change: -0.001151 1 .order -0.001206 -0.001641 -0.000771
step: 0.6573(harm= 0.6573) dis= 0.00984 next Energy= -112.166336 (dE=-0.155E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112163449552E+03 0.24869E-02 -0.29604E-01 216 0.213E+00 0.133E-01
DAV: 2 -0.112165184245E+03 -0.17347E-02 -0.59053E-03 236 0.272E-01 0.792E-02
DAV: 3 -0.112165844903E+03 -0.66066E-03 -0.16307E-04 212 0.528E-02 0.427E-02
DAV: 4 -0.112165531058E+03 0.31385E-03 -0.90446E-05 232 0.371E-02 0.146E-02
DAV: 5 -0.112166187452E+03 -0.65639E-03 -0.14335E-05 200 0.173E-02 0.716E-03
DAV: 6 -0.112166119767E+03 0.67685E-04 -0.56730E-06 164 0.951E-03 0.320E-03
DAV: 7 -0.112166201040E+03 -0.81273E-04 -0.12019E-06 184 0.512E-03 0.188E-03
DAV: 8 -0.112166188507E+03 0.12533E-04 -0.72010E-07 184 0.391E-03 0.982E-04
DAV: 9 -0.112166217576E+03 -0.29070E-04 -0.20439E-07 208 0.205E-03 0.617E-04
DAV: 10 -0.112166221235E+03 -0.36582E-05 -0.12176E-07 192 0.145E-03
171 F= -.11216622E+03 E0= -.11216815E+03 d E =-.143235E-02 mag= 2.0000
curvature: -3.53 expect dE=-0.975E-02 dE for cont linesearch -0.327E-06
trial: gam= 0.61013 g(F)= 0.276E-02 g(S)= 0.000E+00 ort =-0.685E-04 (trialstep = 0.410E+00)
search vector abs. value= 0.215E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112164849570E+03 0.13680E-02 -0.24008E-01 216 0.192E+00 0.116E-01
DAV: 2 -0.112166189142E+03 -0.13396E-02 -0.49952E-03 224 0.252E-01 0.711E-02
DAV: 3 -0.112166708580E+03 -0.51944E-03 -0.17237E-04 240 0.547E-02 0.400E-02
DAV: 4 -0.112166431650E+03 0.27693E-03 -0.86550E-05 224 0.389E-02 0.144E-02
DAV: 5 -0.112166892202E+03 -0.46055E-03 -0.14985E-05 200 0.162E-02 0.781E-03
DAV: 6 -0.112166909537E+03 -0.17336E-04 -0.42447E-06 176 0.854E-03 0.326E-03
DAV: 7 -0.112166932481E+03 -0.22944E-04 -0.10974E-06 208 0.413E-03 0.173E-03
DAV: 8 -0.112166932050E+03 0.43112E-06 -0.30700E-07 192 0.261E-03
172 F= -.11216693E+03 E0= -.11216886E+03 d E =-.710815E-03 mag= 2.0000
trial-energy change: -0.000711 1 .order -0.000760 -0.001116 -0.000405
step: 0.6439(harm= 0.6439) dis= 0.00586 next Energy= -112.167096 (dE=-0.875E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112166003477E+03 0.92900E-03 -0.77703E-02 224 0.109E+00 0.662E-02
DAV: 2 -0.112166658123E+03 -0.65465E-03 -0.16224E-03 224 0.144E-01 0.404E-02
DAV: 3 -0.112166937163E+03 -0.27904E-03 -0.53641E-05 224 0.313E-02 0.228E-02
DAV: 4 -0.112166779183E+03 0.15798E-03 -0.28406E-05 228 0.222E-02 0.846E-03
DAV: 5 -0.112167032418E+03 -0.25324E-03 -0.46335E-06 176 0.955E-03 0.445E-03
DAV: 6 -0.112167035792E+03 -0.33740E-05 -0.15294E-06 168 0.510E-03
173 F= -.11216704E+03 E0= -.11216897E+03 d E =-.814557E-03 mag= 2.0000
curvature: -2.55 expect dE=-0.839E-02 dE for cont linesearch -0.170E-06
trial: gam= 1.15909 g(F)= 0.329E-02 g(S)= 0.000E+00 ort = 0.379E-04 (trialstep = 0.305E+00)
search vector abs. value= 0.323E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112165980416E+03 0.10520E-02 -0.19268E-01 208 0.173E+00 0.105E-01
DAV: 2 -0.112167077462E+03 -0.10970E-02 -0.39200E-03 224 0.222E-01 0.646E-02
DAV: 3 -0.112167495083E+03 -0.41762E-03 -0.11416E-04 216 0.443E-02 0.360E-02
DAV: 4 -0.112167277601E+03 0.21748E-03 -0.69553E-05 232 0.329E-02 0.122E-02
DAV: 5 -0.112167662913E+03 -0.38531E-03 -0.11669E-05 196 0.147E-02 0.643E-03
DAV: 6 -0.112167646526E+03 0.16387E-04 -0.38328E-06 184 0.729E-03 0.258E-03
DAV: 7 -0.112167680546E+03 -0.34020E-04 -0.87758E-07 184 0.406E-03 0.130E-03
DAV: 8 -0.112167684135E+03 -0.35881E-05 -0.26931E-07 200 0.216E-03
174 F= -.11216768E+03 E0= -.11216962E+03 d E =-.648343E-03 mag= 2.0000
trial-energy change: -0.000648 1 .order -0.000669 -0.001017 -0.000321
step: 0.4454(harm= 0.4454) dis= 0.00577 next Energy= -112.167779 (dE=-0.743E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112167100572E+03 0.57997E-03 -0.41161E-02 232 0.799E-01 0.487E-02
DAV: 2 -0.112167508509E+03 -0.40794E-03 -0.84018E-04 220 0.103E-01 0.299E-02
DAV: 3 -0.112167685306E+03 -0.17680E-03 -0.24743E-05 232 0.207E-02 0.167E-02
DAV: 4 -0.112167586079E+03 0.99226E-04 -0.13473E-05 176 0.155E-02 0.529E-03
DAV: 5 -0.112167745887E+03 -0.15981E-03 -0.33937E-06 176 0.792E-03 0.285E-03
DAV: 6 -0.112167744027E+03 0.18602E-05 -0.61652E-07 184 0.335E-03
175 F= -.11216774E+03 E0= -.11216968E+03 d E =-.708235E-03 mag= 2.0000
curvature: -2.15 expect dE=-0.556E-02 dE for cont linesearch -0.742E-07
trial: gam= 0.82544 g(F)= 0.258E-02 g(S)= 0.000E+00 ort = 0.334E-04 (trialstep = 0.333E+00)
search vector abs. value= 0.246E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112166866607E+03 0.87928E-03 -0.18292E-01 208 0.170E+00 0.107E-01
DAV: 2 -0.112167842939E+03 -0.97633E-03 -0.38800E-03 232 0.221E-01 0.607E-02
DAV: 3 -0.112168225240E+03 -0.38230E-03 -0.96226E-05 224 0.418E-02 0.350E-02
DAV: 4 -0.112167995447E+03 0.22979E-03 -0.57831E-05 240 0.320E-02 0.119E-02
DAV: 5 -0.112168357154E+03 -0.36171E-03 -0.11156E-05 208 0.147E-02 0.574E-03
DAV: 6 -0.112168352962E+03 0.41913E-05 -0.27347E-06 192 0.704E-03
176 F= -.11216835E+03 E0= -.11217029E+03 d E =-.608936E-03 mag= 2.0000
trial-energy change: -0.000609 1 .order -0.000663 -0.000868 -0.000458
step: 0.7052(harm= 0.7052) dis= 0.00923 next Energy= -112.168664 (dE=-0.920E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112166830686E+03 0.15265E-02 -0.22916E-01 208 0.190E+00 0.120E-01
DAV: 2 -0.112167973285E+03 -0.11426E-02 -0.48618E-03 220 0.248E-01 0.678E-02
DAV: 3 -0.112168403929E+03 -0.43064E-03 -0.11944E-04 220 0.466E-02 0.391E-02
DAV: 4 -0.112168142650E+03 0.26128E-03 -0.71226E-05 224 0.355E-02 0.133E-02
DAV: 5 -0.112168554436E+03 -0.41179E-03 -0.13806E-05 208 0.163E-02 0.637E-03
DAV: 6 -0.112168547021E+03 0.74149E-05 -0.32240E-06 164 0.775E-03
177 F= -.11216855E+03 E0= -.11217048E+03 d E =-.802994E-03 mag= 2.0000
curvature: -3.33 expect dE=-0.100E-01 dE for cont linesearch -0.421E-10
trial: gam= 1.14933 g(F)= 0.301E-02 g(S)= 0.000E+00 ort = 0.558E-06 (trialstep = 0.282E+00)
search vector abs. value= 0.356E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112167757168E+03 0.79727E-03 -0.16494E-01 208 0.161E+00 0.947E-02
DAV: 2 -0.112168721206E+03 -0.96404E-03 -0.32822E-03 228 0.202E-01 0.587E-02
DAV: 3 -0.112169081111E+03 -0.35990E-03 -0.74792E-05 224 0.405E-02 0.331E-02
DAV: 4 -0.112168875627E+03 0.20548E-03 -0.67605E-05 220 0.334E-02 0.123E-02
DAV: 5 -0.112169223772E+03 -0.34815E-03 -0.10072E-05 196 0.162E-02 0.689E-03
DAV: 6 -0.112169203111E+03 0.20661E-04 -0.11792E-05 188 0.142E-02 0.373E-03
DAV: 7 -0.112169225289E+03 -0.22178E-04 -0.15228E-06 200 0.610E-03 0.236E-03
DAV: 8 -0.112169225421E+03 -0.13195E-06 -0.12659E-06 188 0.497E-03
178 F= -.11216923E+03 E0= -.11217116E+03 d E =-.678400E-03 mag= 2.0000
trial-energy change: -0.000678 1 .order -0.000700 -0.000850 -0.000550
step: 0.8000(harm= 0.8000) dis= 0.01355 next Energy= -112.169752 (dE=-0.121E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112166462923E+03 0.27624E-02 -0.55510E-01 208 0.295E+00 0.174E-01
DAV: 2 -0.112168636908E+03 -0.21740E-02 -0.11055E-02 224 0.371E-01 0.108E-01
DAV: 3 -0.112169341235E+03 -0.70433E-03 -0.25303E-04 224 0.739E-02 0.612E-02
DAV: 4 -0.112168963892E+03 0.37734E-03 -0.23270E-04 240 0.614E-02 0.226E-02
DAV: 5 -0.112169655509E+03 -0.69162E-03 -0.35248E-05 220 0.293E-02 0.123E-02
DAV: 6 -0.112169612115E+03 0.43394E-04 -0.32954E-05 220 0.234E-02 0.674E-03
DAV: 7 -0.112169667487E+03 -0.55373E-04 -0.34253E-06 200 0.983E-03 0.396E-03
DAV: 8 -0.112169663333E+03 0.41542E-05 -0.39887E-06 176 0.840E-03
179 F= -.11216966E+03 E0= -.11217160E+03 d E =-.111631E-02 mag= 2.0000
curvature: -4.72 expect dE=-0.130E-01 dE for cont linesearch -0.113E-05
trial: gam= 0.90489 g(F)= 0.276E-02 g(S)= 0.000E+00 ort = 0.924E-04 (trialstep = 0.386E+00)
search vector abs. value= 0.320E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112168340552E+03 0.13269E-02 -0.28280E-01 208 0.211E+00 0.133E-01
DAV: 2 -0.112169730014E+03 -0.13895E-02 -0.59854E-03 224 0.274E-01 0.763E-02
DAV: 3 -0.112170181157E+03 -0.45114E-03 -0.15168E-04 224 0.517E-02 0.431E-02
DAV: 4 -0.112169889333E+03 0.29182E-03 -0.97373E-05 236 0.413E-02 0.139E-02
DAV: 5 -0.112170375031E+03 -0.48570E-03 -0.16726E-05 200 0.191E-02 0.798E-03
DAV: 6 -0.112170373488E+03 0.15423E-05 -0.83777E-06 192 0.124E-02
180 F= -.11217037E+03 E0= -.11217231E+03 d E =-.710155E-03 mag= 2.0000
trial-energy change: -0.000710 1 .order -0.000754 -0.001096 -0.000412
step: 0.6183(harm= 0.6183) dis= 0.01159 next Energy= -112.170542 (dE=-0.879E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112169402993E+03 0.97204E-03 -0.10279E-01 208 0.127E+00 0.807E-02
DAV: 2 -0.112170125306E+03 -0.72231E-03 -0.21764E-03 232 0.165E-01 0.457E-02
DAV: 3 -0.112170376747E+03 -0.25144E-03 -0.53661E-05 224 0.307E-02 0.257E-02
DAV: 4 -0.112170215578E+03 0.16117E-03 -0.32120E-05 216 0.235E-02 0.817E-03
DAV: 5 -0.112170488206E+03 -0.27263E-03 -0.55862E-06 192 0.113E-02 0.451E-03
DAV: 6 -0.112170490107E+03 -0.19009E-05 -0.27527E-06 180 0.734E-03
181 F= -.11217049E+03 E0= -.11217242E+03 d E =-.826774E-03 mag= 2.0000
curvature: -3.49 expect dE=-0.785E-02 dE for cont linesearch -0.255E-06
trial: gam= 0.87128 g(F)= 0.225E-02 g(S)= 0.000E+00 ort =-0.484E-04 (trialstep = 0.432E+00)
search vector abs. value= 0.265E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112168987701E+03 0.15005E-02 -0.32539E-01 212 0.227E+00 0.136E-01
DAV: 2 -0.112170483166E+03 -0.14955E-02 -0.67800E-03 232 0.290E-01 0.772E-02
DAV: 3 -0.112170952396E+03 -0.46923E-03 -0.15588E-04 224 0.521E-02 0.430E-02
DAV: 4 -0.112170671252E+03 0.28114E-03 -0.73289E-05 224 0.366E-02 0.111E-02
DAV: 5 -0.112171107190E+03 -0.43594E-03 -0.20126E-05 232 0.181E-02 0.656E-03
DAV: 6 -0.112171170614E+03 -0.63423E-04 -0.11732E-06 192 0.495E-03 0.379E-03
DAV: 7 -0.112171165919E+03 0.46949E-05 -0.83275E-07 192 0.403E-03
182 F= -.11217117E+03 E0= -.11217310E+03 d E =-.675812E-03 mag= 2.0000
trial-energy change: -0.000676 1 .order -0.000712 -0.000955 -0.000469
step: 0.8493(harm= 0.8493) dis= 0.01362 next Energy= -112.171428 (dE=-0.938E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112169292992E+03 0.18776E-02 -0.30284E-01 216 0.219E+00 0.131E-01
DAV: 2 -0.112170705322E+03 -0.14123E-02 -0.63129E-03 224 0.279E-01 0.747E-02
DAV: 3 -0.112171155218E+03 -0.44990E-03 -0.14536E-04 224 0.504E-02 0.416E-02
DAV: 4 -0.112170871538E+03 0.28368E-03 -0.69685E-05 224 0.359E-02 0.107E-02
DAV: 5 -0.112171291338E+03 -0.41980E-03 -0.19291E-05 208 0.178E-02 0.635E-03
DAV: 6 -0.112171353086E+03 -0.61747E-04 -0.12615E-06 208 0.505E-03 0.366E-03
DAV: 7 -0.112171344788E+03 0.82982E-05 -0.78487E-07 176 0.406E-03
183 F= -.11217134E+03 E0= -.11217328E+03 d E =-.854681E-03 mag= 2.0000
curvature: -5.09 expect dE=-0.175E-01 dE for cont linesearch -0.116E-07
trial: gam= 1.44466 g(F)= 0.345E-02 g(S)= 0.000E+00 ort =-0.776E-05 (trialstep = 0.233E+00)
search vector abs. value= 0.587E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112170355914E+03 0.99717E-03 -0.20017E-01 208 0.177E+00 0.106E-01
DAV: 2 -0.112171414512E+03 -0.10586E-02 -0.40266E-03 232 0.223E-01 0.609E-02
DAV: 3 -0.112171759555E+03 -0.34504E-03 -0.83640E-05 216 0.379E-02 0.341E-02
DAV: 4 -0.112171496867E+03 0.26269E-03 -0.56499E-05 220 0.323E-02 0.824E-03
DAV: 5 -0.112171902175E+03 -0.40531E-03 -0.12926E-05 208 0.151E-02 0.534E-03
DAV: 6 -0.112171918316E+03 -0.16140E-04 -0.16298E-06 176 0.574E-03 0.281E-03
DAV: 7 -0.112171922908E+03 -0.45919E-05 -0.77059E-07 192 0.366E-03
184 F= -.11217192E+03 E0= -.11217386E+03 d E =-.578120E-03 mag= 2.0000
trial-energy change: -0.000578 1 .order -0.000598 -0.000799 -0.000397
step: 0.4623(harm= 0.4623) dis= 0.00958 next Energy= -112.172139 (dE=-0.794E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112170550563E+03 0.13678E-02 -0.19503E-01 208 0.175E+00 0.105E-01
DAV: 2 -0.112171592853E+03 -0.10423E-02 -0.39179E-03 224 0.220E-01 0.601E-02
DAV: 3 -0.112171928150E+03 -0.33530E-03 -0.82166E-05 212 0.376E-02 0.336E-02
DAV: 4 -0.112171676404E+03 0.25175E-03 -0.54493E-05 220 0.318E-02 0.811E-03
DAV: 5 -0.112172068407E+03 -0.39200E-03 -0.12586E-05 192 0.148E-02 0.527E-03
DAV: 6 -0.112172086343E+03 -0.17936E-04 -0.15399E-06 168 0.560E-03 0.281E-03
DAV: 7 -0.112172090054E+03 -0.37117E-05 -0.78336E-07 176 0.369E-03
185 F= -.11217209E+03 E0= -.11217402E+03 d E =-.745267E-03 mag= 2.0000
curvature: -3.95 expect dE=-0.143E-01 dE for cont linesearch -0.523E-07
trial: gam= 1.05334 g(F)= 0.362E-02 g(S)= 0.000E+00 ort = 0.279E-04 (trialstep = 0.238E+00)
search vector abs. value= 0.688E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112171077357E+03 0.10090E-02 -0.22251E-01 208 0.186E+00 0.109E-01
DAV: 2 -0.112172243362E+03 -0.11660E-02 -0.44175E-03 224 0.233E-01 0.656E-02
DAV: 3 -0.112172612806E+03 -0.36944E-03 -0.10120E-04 216 0.455E-02 0.360E-02
DAV: 4 -0.112172381135E+03 0.23167E-03 -0.83763E-05 220 0.374E-02 0.114E-02
DAV: 5 -0.112172787330E+03 -0.40619E-03 -0.13391E-05 208 0.178E-02 0.740E-03
DAV: 6 -0.112172775540E+03 0.11790E-04 -0.13070E-05 192 0.151E-02 0.414E-03
DAV: 7 -0.112172806279E+03 -0.30739E-04 -0.17027E-06 224 0.640E-03 0.276E-03
DAV: 8 -0.112172809553E+03 -0.32735E-05 -0.13790E-06 180 0.519E-03
186 F= -.11217281E+03 E0= -.11217474E+03 d E =-.719498E-03 mag= 2.0000
trial-energy change: -0.000719 1 .order -0.000744 -0.000868 -0.000621
step: 0.8349(harm= 0.8349) dis= 0.01805 next Energy= -112.173614 (dE=-0.152E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112167581092E+03 0.52252E-02 -0.14051E+00 208 0.469E+00 0.275E-01
DAV: 2 -0.112171867257E+03 -0.42862E-02 -0.28000E-02 232 0.586E-01 0.165E-01
DAV: 3 -0.112172828342E+03 -0.96108E-03 -0.63549E-04 224 0.114E-01 0.910E-02
DAV: 4 -0.112172285516E+03 0.54283E-03 -0.54841E-04 232 0.952E-02 0.296E-02
DAV: 5 -0.112173420269E+03 -0.11348E-02 -0.87769E-05 232 0.437E-02 0.186E-02
DAV: 6 -0.112173372949E+03 0.47320E-04 -0.68968E-05 224 0.346E-02 0.988E-03
DAV: 7 -0.112173474992E+03 -0.10204E-03 -0.75770E-06 208 0.143E-02 0.627E-03
DAV: 8 -0.112173475438E+03 -0.44617E-06 -0.82320E-06 176 0.120E-02
187 F= -.11217348E+03 E0= -.11217541E+03 d E =-.138538E-02 mag= 2.0000
curvature: -7.87 expect dE=-0.220E-01 dE for cont linesearch -0.323E-06
trial: gam= 0.82104 g(F)= 0.279E-02 g(S)= 0.000E+00 ort = 0.531E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.493E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112171715173E+03 0.17598E-02 -0.36087E-01 208 0.238E+00 0.147E-01
DAV: 2 -0.112173365697E+03 -0.16505E-02 -0.72665E-03 232 0.302E-01 0.850E-02
DAV: 3 -0.112173867513E+03 -0.50182E-03 -0.15659E-04 232 0.549E-02 0.472E-02
DAV: 4 -0.112173518910E+03 0.34860E-03 -0.14385E-04 232 0.490E-02 0.146E-02
DAV: 5 -0.112174138532E+03 -0.61962E-03 -0.22936E-05 224 0.232E-02 0.947E-03
DAV: 6 -0.112174087046E+03 0.51486E-04 -0.18667E-05 200 0.184E-02 0.515E-03
DAV: 7 -0.112174131108E+03 -0.44062E-04 -0.22208E-06 224 0.695E-03 0.357E-03
DAV: 8 -0.112174137670E+03 -0.65618E-05 -0.16300E-06 172 0.536E-03
188 F= -.11217414E+03 E0= -.11217607E+03 d E =-.662231E-03 mag= 2.0000
trial-energy change: -0.000662 1 .order -0.000660 -0.001013 -0.000307
step: 0.5122(harm= 0.5122) dis= 0.01002 next Energy= -112.174202 (dE=-0.726E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112173375217E+03 0.75589E-03 -0.68038E-02 224 0.103E+00 0.639E-02
DAV: 2 -0.112173926965E+03 -0.55175E-03 -0.13696E-03 240 0.131E-01 0.369E-02
DAV: 3 -0.112174122177E+03 -0.19521E-03 -0.29676E-05 232 0.239E-02 0.204E-02
DAV: 4 -0.112173979556E+03 0.14262E-03 -0.25955E-05 208 0.212E-02 0.606E-03
DAV: 5 -0.112174216980E+03 -0.23742E-03 -0.45904E-06 188 0.104E-02 0.394E-03
DAV: 6 -0.112174202578E+03 0.14401E-04 -0.30109E-06 180 0.803E-03 0.193E-03
DAV: 7 -0.112174218538E+03 -0.15960E-04 -0.56919E-07 200 0.319E-03 0.147E-03
DAV: 8 -0.112174219178E+03 -0.63922E-06 -0.19905E-07 200 0.216E-03
189 F= -.11217422E+03 E0= -.11217615E+03 d E =-.743739E-03 mag= 2.0000
curvature: -4.45 expect dE=-0.751E-02 dE for cont linesearch -0.228E-07
trial: gam= 0.61393 g(F)= 0.169E-02 g(S)= 0.000E+00 ort =-0.159E-04 (trialstep = 0.388E+00)
search vector abs. value= 0.202E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112173074630E+03 0.11439E-02 -0.17504E-01 208 0.166E+00 0.102E-01
DAV: 2 -0.112174144946E+03 -0.10703E-02 -0.35572E-03 240 0.211E-01 0.595E-02
DAV: 3 -0.112174508547E+03 -0.36360E-03 -0.80723E-05 224 0.396E-02 0.323E-02
DAV: 4 -0.112174289301E+03 0.21925E-03 -0.55924E-05 224 0.307E-02 0.878E-03
DAV: 5 -0.112174670670E+03 -0.38137E-03 -0.10729E-05 204 0.143E-02 0.558E-03
DAV: 6 -0.112174689266E+03 -0.18596E-04 -0.24685E-06 176 0.659E-03 0.251E-03
DAV: 7 -0.112174704993E+03 -0.15727E-04 -0.56116E-07 200 0.320E-03 0.137E-03
DAV: 8 -0.112174708283E+03 -0.32896E-05 -0.19185E-07 192 0.183E-03
190 F= -.11217471E+03 E0= -.11217664E+03 d E =-.489105E-03 mag= 2.0000
trial-energy change: -0.000489 1 .order -0.000500 -0.000652 -0.000349
step: 0.8344(harm= 0.8344) dis= 0.01002 next Energy= -112.174920 (dE=-0.700E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172938161E+03 0.17668E-02 -0.23137E-01 208 0.191E+00 0.117E-01
DAV: 2 -0.112174230704E+03 -0.12925E-02 -0.47035E-03 232 0.242E-01 0.684E-02
DAV: 3 -0.112174653387E+03 -0.42268E-03 -0.10674E-04 224 0.456E-02 0.372E-02
DAV: 4 -0.112174398476E+03 0.25491E-03 -0.74728E-05 224 0.355E-02 0.102E-02
DAV: 5 -0.112174842005E+03 -0.44353E-03 -0.14101E-05 192 0.164E-02 0.644E-03
DAV: 6 -0.112174861754E+03 -0.19749E-04 -0.36496E-06 184 0.789E-03 0.287E-03
DAV: 7 -0.112174881946E+03 -0.20193E-04 -0.75497E-07 184 0.379E-03 0.164E-03
DAV: 8 -0.112174884027E+03 -0.20809E-05 -0.29529E-07 188 0.231E-03
191 F= -.11217488E+03 E0= -.11217682E+03 d E =-.664850E-03 mag= 2.0000
curvature: -5.03 expect dE=-0.952E-02 dE for cont linesearch -0.578E-07
trial: gam= 1.11791 g(F)= 0.189E-02 g(S)= 0.000E+00 ort =-0.153E-04 (trialstep = 0.356E+00)
search vector abs. value= 0.272E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112173482490E+03 0.13995E-02 -0.20178E-01 208 0.177E+00 0.107E-01
DAV: 2 -0.112174699347E+03 -0.12169E-02 -0.39317E-03 232 0.223E-01 0.631E-02
DAV: 3 -0.112175089536E+03 -0.39019E-03 -0.10045E-04 232 0.425E-02 0.336E-02
DAV: 4 -0.112174854202E+03 0.23533E-03 -0.60475E-05 232 0.313E-02 0.912E-03
DAV: 5 -0.112175287299E+03 -0.43310E-03 -0.10304E-05 200 0.143E-02 0.562E-03
DAV: 6 -0.112175325982E+03 -0.38683E-04 -0.25824E-06 200 0.686E-03 0.247E-03
DAV: 7 -0.112175345745E+03 -0.19764E-04 -0.67799E-07 208 0.338E-03 0.131E-03
DAV: 8 -0.112175352571E+03 -0.68258E-05 -0.21319E-07 192 0.202E-03
192 F= -.11217535E+03 E0= -.11217729E+03 d E =-.468544E-03 mag= 2.0000
trial-energy change: -0.000469 1 .order -0.000480 -0.000668 -0.000293
step: 0.6339(harm= 0.6339) dis= 0.00849 next Energy= -112.175479 (dE=-0.595E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174089522E+03 0.12562E-02 -0.12318E-01 208 0.138E+00 0.838E-02
DAV: 2 -0.112174972199E+03 -0.88268E-03 -0.24005E-03 232 0.174E-01 0.493E-02
DAV: 3 -0.112175268410E+03 -0.29621E-03 -0.61907E-05 224 0.334E-02 0.262E-02
DAV: 4 -0.112175083123E+03 0.18529E-03 -0.37159E-05 220 0.247E-02 0.713E-03
DAV: 5 -0.112175412055E+03 -0.32893E-03 -0.61396E-06 176 0.114E-02 0.438E-03
DAV: 6 -0.112175438599E+03 -0.26544E-04 -0.19401E-06 176 0.599E-03 0.196E-03
DAV: 7 -0.112175452882E+03 -0.14283E-04 -0.45587E-07 216 0.278E-03 0.112E-03
DAV: 8 -0.112175458123E+03 -0.52410E-05 -0.15210E-07 172 0.174E-03
193 F= -.11217546E+03 E0= -.11217739E+03 d E =-.574096E-03 mag= 2.0000
curvature: -4.59 expect dE=-0.664E-02 dE for cont linesearch -0.152E-08
trial: gam= 0.75536 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.300E-05 (trialstep = 0.411E+00)
search vector abs. value= 0.169E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112173942948E+03 0.15099E-02 -0.17374E-01 208 0.163E+00 0.974E-02
DAV: 2 -0.112175143082E+03 -0.12001E-02 -0.33599E-03 232 0.205E-01 0.590E-02
DAV: 3 -0.112175543965E+03 -0.40088E-03 -0.94163E-05 232 0.406E-02 0.310E-02
DAV: 4 -0.112175341350E+03 0.20262E-03 -0.49579E-05 224 0.272E-02 0.881E-03
DAV: 5 -0.112175730073E+03 -0.38872E-03 -0.82440E-06 208 0.126E-02 0.528E-03
DAV: 6 -0.112175798363E+03 -0.68291E-04 -0.24769E-06 192 0.607E-03 0.242E-03
DAV: 7 -0.112175811446E+03 -0.13082E-04 -0.51021E-07 200 0.306E-03 0.133E-03
DAV: 8 -0.112175817802E+03 -0.63558E-05 -0.23109E-07 192 0.213E-03
194 F= -.11217582E+03 E0= -.11217775E+03 d E =-.359679E-03 mag= 2.0000
trial-energy change: -0.000360 1 .order -0.000375 -0.000597 -0.000152
step: 0.5525(harm= 0.5525) dis= 0.00550 next Energy= -112.175859 (dE=-0.401E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112175334917E+03 0.47653E-03 -0.20435E-02 216 0.559E-01 0.334E-02
DAV: 2 -0.112175657332E+03 -0.32242E-03 -0.39629E-04 232 0.706E-02 0.202E-02
DAV: 3 -0.112175778262E+03 -0.12093E-03 -0.99781E-06 184 0.142E-02 0.107E-02
DAV: 4 -0.112175702337E+03 0.75924E-04 -0.83252E-06 184 0.116E-02 0.299E-03
DAV: 5 -0.112175840291E+03 -0.13795E-03 -0.19471E-06 176 0.609E-03 0.204E-03
DAV: 6 -0.112175843583E+03 -0.32918E-05 -0.54803E-07 184 0.329E-03
195 F= -.11217584E+03 E0= -.11217778E+03 d E =-.385460E-03 mag= 2.0000
curvature: -3.23 expect dE=-0.511E-02 dE for cont linesearch -0.364E-07
trial: gam= 1.10108 g(F)= 0.158E-02 g(S)= 0.000E+00 ort =-0.138E-04 (trialstep = 0.337E+00)
search vector abs. value= 0.221E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174268090E+03 0.15722E-02 -0.16060E-01 208 0.157E+00 0.917E-02
DAV: 2 -0.112175480456E+03 -0.12124E-02 -0.30112E-03 232 0.195E-01 0.544E-02
DAV: 3 -0.112175895925E+03 -0.41547E-03 -0.71310E-05 240 0.343E-02 0.286E-02
DAV: 4 -0.112175672414E+03 0.22351E-03 -0.35490E-05 232 0.236E-02 0.731E-03
DAV: 5 -0.112176153807E+03 -0.48139E-03 -0.58865E-06 200 0.111E-02 0.406E-03
DAV: 6 -0.112176174626E+03 -0.20819E-04 -0.72842E-07 176 0.391E-03 0.214E-03
DAV: 7 -0.112176192961E+03 -0.18335E-04 -0.38383E-07 184 0.263E-03 0.773E-04
DAV: 8 -0.112176202469E+03 -0.95073E-05 -0.99099E-08 224 0.139E-03
196 F= -.11217620E+03 E0= -.11217814E+03 d E =-.358885E-03 mag= 2.0000
trial-energy change: -0.000359 1 .order -0.000374 -0.000529 -0.000219
step: 0.5758(harm= 0.5758) dis= 0.00566 next Energy= -112.176295 (dE=-0.452E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174999427E+03 0.11935E-02 -0.80514E-02 216 0.111E+00 0.649E-02
DAV: 2 -0.112175789237E+03 -0.78981E-03 -0.15088E-03 220 0.138E-01 0.386E-02
DAV: 3 -0.112176074212E+03 -0.28497E-03 -0.36083E-05 224 0.245E-02 0.202E-02
DAV: 4 -0.112175919654E+03 0.15456E-03 -0.17455E-05 216 0.168E-02 0.512E-03
DAV: 5 -0.112176243108E+03 -0.32345E-03 -0.33030E-06 168 0.841E-03 0.286E-03
DAV: 6 -0.112176257541E+03 -0.14433E-04 -0.39212E-07 176 0.285E-03 0.156E-03
DAV: 7 -0.112176268144E+03 -0.10602E-04 -0.20577E-07 192 0.194E-03 0.543E-04
DAV: 8 -0.112176275641E+03 -0.74977E-05 -0.53318E-08 224 0.100E-03
197 F= -.11217628E+03 E0= -.11217821E+03 d E =-.432058E-03 mag= 2.0000
curvature: -4.06 expect dE=-0.797E-02 dE for cont linesearch -0.218E-09
trial: gam= 1.21633 g(F)= 0.196E-02 g(S)= 0.000E+00 ort = 0.109E-05 (trialstep = 0.245E+00)
search vector abs. value= 0.347E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174778279E+03 0.14899E-02 -0.13774E-01 216 0.145E+00 0.835E-02
DAV: 2 -0.112175958363E+03 -0.11801E-02 -0.26384E-03 228 0.181E-01 0.492E-02
DAV: 3 -0.112176420696E+03 -0.46233E-03 -0.57078E-05 224 0.313E-02 0.266E-02
DAV: 4 -0.112176149536E+03 0.27116E-03 -0.39934E-05 244 0.251E-02 0.765E-03
DAV: 5 -0.112176662418E+03 -0.51288E-03 -0.65982E-06 176 0.123E-02 0.459E-03
DAV: 6 -0.112176639336E+03 0.23082E-04 -0.35793E-06 184 0.765E-03 0.228E-03
DAV: 7 -0.112176671352E+03 -0.32016E-04 -0.59632E-07 224 0.350E-03 0.158E-03
DAV: 8 -0.112176675345E+03 -0.39933E-05 -0.30721E-07 184 0.265E-03
198 F= -.11217668E+03 E0= -.11217861E+03 d E =-.399704E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000400 1 .order -0.000423 -0.000482 -0.000364
step: 0.9815(harm= 0.9975) dis= 0.01220 next Energy= -112.177256 (dE=-0.981E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112169813739E+03 0.68576E-02 -0.12396E+00 208 0.435E+00 0.251E-01
DAV: 2 -0.112174707589E+03 -0.48938E-02 -0.23802E-02 228 0.543E-01 0.148E-01
DAV: 3 -0.112176185640E+03 -0.14781E-02 -0.50840E-04 220 0.928E-02 0.800E-02
DAV: 4 -0.112175392690E+03 0.79295E-03 -0.36199E-04 232 0.750E-02 0.229E-02
DAV: 5 -0.112177079559E+03 -0.16869E-02 -0.60793E-05 224 0.337E-02 0.138E-02
DAV: 6 -0.112176983948E+03 0.95611E-04 -0.25755E-05 220 0.192E-02 0.698E-03
DAV: 7 -0.112177121694E+03 -0.13775E-03 -0.26246E-06 224 0.813E-03 0.437E-03
DAV: 8 -0.112177153093E+03 -0.31399E-04 -0.28669E-06 188 0.719E-03 0.159E-03
DAV: 9 -0.112177203925E+03 -0.50832E-04 -0.53934E-07 192 0.304E-03 0.805E-04
DAV: 10 -0.112177216669E+03 -0.12743E-04 -0.10654E-07 208 0.150E-03 0.400E-04
DAV: 11 -0.112177220252E+03 -0.35833E-05 -0.77193E-08 192 0.110E-03
199 F= -.11217722E+03 E0= -.11217915E+03 d E =-.944611E-03 mag= 2.0000
curvature: -8.79 expect dE=-0.200E-01 dE for cont linesearch -0.203E-05
trial: gam= 1.12510 g(F)= 0.228E-02 g(S)= 0.000E+00 ort = 0.895E-04 (trialstep = 0.294E+00)
search vector abs. value= 0.464E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174680724E+03 0.25359E-02 -0.27588E-01 208 0.206E+00 0.117E-01
DAV: 2 -0.112176585653E+03 -0.19049E-02 -0.54451E-03 228 0.259E-01 0.682E-02
DAV: 3 -0.112177350677E+03 -0.76502E-03 -0.11195E-04 232 0.425E-02 0.377E-02
DAV: 4 -0.112176895270E+03 0.45541E-03 -0.67928E-05 232 0.333E-02 0.945E-03
DAV: 5 -0.112177657114E+03 -0.76184E-03 -0.12949E-05 200 0.156E-02 0.574E-03
DAV: 6 -0.112177667464E+03 -0.10350E-04 -0.28351E-06 192 0.692E-03 0.284E-03
DAV: 7 -0.112177702113E+03 -0.34648E-04 -0.62096E-07 216 0.342E-03 0.160E-03
DAV: 8 -0.112177713944E+03 -0.11832E-04 -0.26885E-07 192 0.235E-03 0.631E-04
DAV: 9 -0.112177728529E+03 -0.14584E-04 -0.11291E-07 200 0.132E-03 0.317E-04
DAV: 10 -0.112177735568E+03 -0.70389E-05 -0.37346E-08 216 0.731E-04
200 F= -.11217774E+03 E0= -.11217967E+03 d E =-.515316E-03 mag= 2.0000
trial-energy change: -0.000515 1 .order -0.000533 -0.000699 -0.000368
step: 0.6194(harm= 0.6194) dis= 0.01043 next Energy= -112.177958 (dE=-0.738E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174462049E+03 0.32665E-02 -0.33995E-01 208 0.229E+00 0.130E-01
DAV: 2 -0.112176633825E+03 -0.21718E-02 -0.67143E-03 240 0.287E-01 0.757E-02
DAV: 3 -0.112177491080E+03 -0.85725E-03 -0.13754E-04 224 0.472E-02 0.419E-02
DAV: 4 -0.112176981702E+03 0.50938E-03 -0.84225E-05 228 0.371E-02 0.105E-02
DAV: 5 -0.112177832845E+03 -0.85114E-03 -0.15957E-05 192 0.172E-02 0.639E-03
DAV: 6 -0.112177847736E+03 -0.14892E-04 -0.36279E-06 176 0.781E-03 0.317E-03
DAV: 7 -0.112177886541E+03 -0.38804E-04 -0.77201E-07 216 0.379E-03 0.182E-03
DAV: 8 -0.112177898864E+03 -0.12323E-04 -0.34073E-07 184 0.264E-03 0.710E-04
DAV: 9 -0.112177915934E+03 -0.17070E-04 -0.14190E-07 192 0.147E-03 0.358E-04
DAV: 10 -0.112177923659E+03 -0.77253E-05 -0.45611E-08 200 0.802E-04
201 F= -.11217792E+03 E0= -.11217986E+03 d E =-.703408E-03 mag= 2.0000
curvature: -6.03 expect dE=-0.134E-01 dE for cont linesearch -0.882E-07
trial: gam= 1.05385 g(F)= 0.223E-02 g(S)= 0.000E+00 ort = 0.260E-04 (trialstep = 0.309E+00)
search vector abs. value= 0.538E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174691594E+03 0.32243E-02 -0.34496E-01 208 0.232E+00 0.132E-01
DAV: 2 -0.112177064549E+03 -0.23730E-02 -0.70161E-03 228 0.292E-01 0.759E-02
DAV: 3 -0.112178037816E+03 -0.97327E-03 -0.13968E-04 248 0.481E-02 0.423E-02
DAV: 4 -0.112177477911E+03 0.55990E-03 -0.78310E-05 224 0.367E-02 0.101E-02
DAV: 5 -0.112178371166E+03 -0.89325E-03 -0.16140E-05 192 0.170E-02 0.612E-03
DAV: 6 -0.112178428808E+03 -0.57642E-04 -0.18649E-06 172 0.622E-03 0.323E-03
DAV: 7 -0.112178458155E+03 -0.29347E-04 -0.71396E-07 200 0.371E-03 0.145E-03
DAV: 8 -0.112178474098E+03 -0.15943E-04 -0.25055E-07 184 0.209E-03 0.649E-04
DAV: 9 -0.112178488620E+03 -0.14523E-04 -0.12319E-07 216 0.141E-03 0.295E-04
DAV: 10 -0.112178494154E+03 -0.55335E-05 -0.37947E-08 184 0.736E-04
202 F= -.11217849E+03 E0= -.11218043E+03 d E =-.570494E-03 mag= 2.0000
trial-energy change: -0.000570 1 .order -0.000588 -0.000698 -0.000478
step: 0.9832(harm= 0.9832) dis= 0.01780 next Energy= -112.179032 (dE=-0.111E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112168891502E+03 0.95971E-02 -0.16375E+00 208 0.506E+00 0.287E-01
DAV: 2 -0.112175566387E+03 -0.66749E-02 -0.33393E-02 232 0.636E-01 0.165E-01
DAV: 3 -0.112177808047E+03 -0.22417E-02 -0.65925E-04 228 0.105E-01 0.927E-02
DAV: 4 -0.112176590505E+03 0.12175E-02 -0.38769E-04 224 0.802E-02 0.231E-02
DAV: 5 -0.112178675420E+03 -0.20849E-02 -0.79514E-05 232 0.363E-02 0.139E-02
DAV: 6 -0.112178789704E+03 -0.11428E-03 -0.77665E-06 172 0.129E-02 0.716E-03
DAV: 7 -0.112178913182E+03 -0.12348E-03 -0.24362E-06 196 0.722E-03 0.338E-03
DAV: 8 -0.112178937245E+03 -0.24063E-04 -0.11539E-06 184 0.457E-03 0.122E-03
DAV: 9 -0.112178978348E+03 -0.41103E-04 -0.46244E-07 216 0.276E-03 0.670E-04
DAV: 10 -0.112178990571E+03 -0.12223E-04 -0.15439E-07 192 0.143E-03 0.462E-04
DAV: 11 -0.112178998459E+03 -0.78881E-05 -0.15765E-07 192 0.129E-03
203 F= -.11217900E+03 E0= -.11218093E+03 d E =-.107480E-02 mag= 2.0000
curvature: -11.72 expect dE=-0.266E-01 dE for cont linesearch -0.131E-06
trial: gam= 0.94991 g(F)= 0.227E-02 g(S)= 0.000E+00 ort = 0.245E-04 (trialstep = 0.444E+00)
search vector abs. value= 0.508E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112173487057E+03 0.55035E-02 -0.66992E-01 208 0.324E+00 0.187E-01
DAV: 2 -0.112177362310E+03 -0.38753E-02 -0.14052E-02 224 0.412E-01 0.107E-01
DAV: 3 -0.112178938457E+03 -0.15761E-02 -0.28503E-04 232 0.695E-02 0.613E-02
DAV: 4 -0.112177927978E+03 0.10105E-02 -0.21700E-04 232 0.650E-02 0.161E-02
DAV: 5 -0.112179533791E+03 -0.16058E-02 -0.47024E-05 228 0.288E-02 0.116E-02
DAV: 6 -0.112179468863E+03 0.64929E-04 -0.75101E-06 184 0.121E-02 0.608E-03
DAV: 7 -0.112179543413E+03 -0.74550E-04 -0.24322E-06 208 0.657E-03 0.290E-03
DAV: 8 -0.112179556346E+03 -0.12934E-04 -0.75674E-07 216 0.370E-03 0.121E-03
DAV: 9 -0.112179590586E+03 -0.34240E-04 -0.30300E-07 188 0.238E-03 0.536E-04
DAV: 10 -0.112179600342E+03 -0.97567E-05 -0.10540E-07 232 0.143E-03
204 F= -.11217960E+03 E0= -.11218153E+03 d E =-.601884E-03 mag= 2.0000
trial-energy change: -0.000602 1 .order -0.000620 -0.001018 -0.000221
step: 0.5674(harm= 0.5674) dis= 0.00897 next Energy= -112.179649 (dE=-0.651E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178321705E+03 0.12689E-02 -0.51640E-02 224 0.900E-01 0.518E-02
DAV: 2 -0.112179114650E+03 -0.79294E-03 -0.10818E-03 220 0.114E-01 0.296E-02
DAV: 3 -0.112179499316E+03 -0.38467E-03 -0.21073E-05 180 0.196E-02 0.170E-02
DAV: 4 -0.112179229967E+03 0.26935E-03 -0.17977E-05 188 0.191E-02 0.427E-03
DAV: 5 -0.112179628160E+03 -0.39819E-03 -0.48379E-06 172 0.979E-03 0.299E-03
DAV: 6 -0.112179611696E+03 0.16465E-04 -0.60318E-07 164 0.363E-03 0.188E-03
DAV: 7 -0.112179625037E+03 -0.13342E-04 -0.43269E-07 188 0.288E-03 0.759E-04
DAV: 8 -0.112179627508E+03 -0.24708E-05 -0.90793E-08 200 0.139E-03
205 F= -.11217963E+03 E0= -.11218156E+03 d E =-.629049E-03 mag= 2.0000
curvature: -6.29 expect dE=-0.139E-01 dE for cont linesearch -0.850E-08
trial: gam= 0.97872 g(F)= 0.221E-02 g(S)= 0.000E+00 ort =-0.829E-05 (trialstep = 0.468E+00)
search vector abs. value= 0.509E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112173377812E+03 0.62472E-02 -0.73778E-01 208 0.339E+00 0.191E-01
DAV: 2 -0.112177737644E+03 -0.43598E-02 -0.15437E-02 220 0.432E-01 0.113E-01
DAV: 3 -0.112179488309E+03 -0.17507E-02 -0.35875E-04 240 0.768E-02 0.639E-02
DAV: 4 -0.112178481233E+03 0.10071E-02 -0.21780E-04 228 0.637E-02 0.167E-02
DAV: 5 -0.112180025080E+03 -0.15438E-02 -0.47798E-05 224 0.286E-02 0.111E-02
DAV: 6 -0.112180131438E+03 -0.10636E-03 -0.71539E-06 196 0.118E-02 0.574E-03
DAV: 7 -0.112180193539E+03 -0.62101E-04 -0.23114E-06 192 0.654E-03 0.309E-03
DAV: 8 -0.112180214361E+03 -0.20822E-04 -0.86162E-07 192 0.397E-03 0.138E-03
DAV: 9 -0.112180250302E+03 -0.35941E-04 -0.37788E-07 192 0.262E-03 0.615E-04
DAV: 10 -0.112180261603E+03 -0.11301E-04 -0.12491E-07 224 0.152E-03 0.419E-04
DAV: 11 -0.112180267784E+03 -0.61813E-05 -0.10992E-07 200 0.144E-03
206 F= -.11218027E+03 E0= -.11218220E+03 d E =-.640276E-03 mag= 2.0000
trial-energy change: -0.000640 1 .order -0.000633 -0.001030 -0.000235
step: 0.6071(harm= 0.6071) dis= 0.00958 next Energy= -112.180295 (dE=-0.668E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178691541E+03 0.15701E-02 -0.64818E-02 224 0.101E+00 0.565E-02
DAV: 2 -0.112179663509E+03 -0.97197E-03 -0.13531E-03 224 0.128E-01 0.334E-02
DAV: 3 -0.112180132798E+03 -0.46929E-03 -0.31340E-05 216 0.232E-02 0.190E-02
DAV: 4 -0.112179836121E+03 0.29668E-03 -0.20670E-05 220 0.197E-02 0.485E-03
DAV: 5 -0.112180257909E+03 -0.42179E-03 -0.44498E-06 176 0.951E-03 0.316E-03
DAV: 6 -0.112180279735E+03 -0.21826E-04 -0.98070E-07 168 0.435E-03 0.168E-03
DAV: 7 -0.112180289057E+03 -0.93219E-05 -0.26792E-07 184 0.225E-03
207 F= -.11218029E+03 E0= -.11218222E+03 d E =-.661549E-03 mag= 2.0000
curvature: -7.02 expect dE=-0.175E-01 dE for cont linesearch -0.517E-08
trial: gam= 1.14693 g(F)= 0.249E-02 g(S)= 0.000E+00 ort =-0.612E-05 (trialstep = 0.364E+00)
search vector abs. value= 0.694E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174502109E+03 0.57776E-02 -0.60026E-01 208 0.306E+00 0.181E-01
DAV: 2 -0.112178466929E+03 -0.39648E-02 -0.12347E-02 224 0.387E-01 0.102E-01
DAV: 3 -0.112180134805E+03 -0.16679E-02 -0.28350E-04 240 0.659E-02 0.575E-02
DAV: 4 -0.112179186320E+03 0.94849E-03 -0.15183E-04 228 0.519E-02 0.144E-02
DAV: 5 -0.112180707999E+03 -0.15217E-02 -0.34676E-05 224 0.248E-02 0.929E-03
DAV: 6 -0.112180749578E+03 -0.41579E-04 -0.38330E-06 192 0.916E-03 0.502E-03
DAV: 7 -0.112180825740E+03 -0.76162E-04 -0.15602E-06 208 0.520E-03 0.256E-03
DAV: 8 -0.112180829349E+03 -0.36093E-05 -0.46275E-07 192 0.292E-03
208 F= -.11218083E+03 E0= -.11218276E+03 d E =-.540292E-03 mag= 2.0000
trial-energy change: -0.000540 1 .order -0.000571 -0.000903 -0.000238
step: 0.4935(harm= 0.4935) dis= 0.00847 next Energy= -112.180902 (dE=-0.613E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112179030655E+03 0.17951E-02 -0.76681E-02 224 0.109E+00 0.646E-02
DAV: 2 -0.112180177247E+03 -0.11466E-02 -0.15840E-03 240 0.139E-01 0.365E-02
DAV: 3 -0.112180719265E+03 -0.54202E-03 -0.32374E-05 232 0.236E-02 0.205E-02
DAV: 4 -0.112180394883E+03 0.32438E-03 -0.18429E-05 184 0.187E-02 0.506E-03
DAV: 5 -0.112180893379E+03 -0.49850E-03 -0.48798E-06 168 0.995E-03 0.308E-03
DAV: 6 -0.112180902901E+03 -0.95222E-05 -0.74530E-07 176 0.394E-03
209 F= -.11218090E+03 E0= -.11218284E+03 d E =-.613844E-03 mag= 2.0000
curvature: -6.89 expect dE=-0.130E-01 dE for cont linesearch -0.395E-07
trial: gam= 0.75438 g(F)= 0.188E-02 g(S)= 0.000E+00 ort =-0.199E-04 (trialstep = 0.390E+00)
search vector abs. value= 0.414E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112176127070E+03 0.47663E-02 -0.39669E-01 208 0.249E+00 0.147E-01
DAV: 2 -0.112179402630E+03 -0.32756E-02 -0.81000E-03 224 0.313E-01 0.844E-02
DAV: 3 -0.112180839562E+03 -0.14369E-02 -0.17136E-04 224 0.547E-02 0.472E-02
DAV: 4 -0.112180046188E+03 0.79337E-03 -0.11459E-04 224 0.441E-02 0.140E-02
DAV: 5 -0.112181432905E+03 -0.13867E-02 -0.21780E-05 216 0.216E-02 0.830E-03
DAV: 6 -0.112181329611E+03 0.10329E-03 -0.86329E-06 184 0.131E-02 0.394E-03
DAV: 7 -0.112181445360E+03 -0.11575E-03 -0.15711E-06 192 0.556E-03 0.260E-03
DAV: 8 -0.112181428204E+03 0.17156E-04 -0.61189E-07 216 0.375E-03 0.110E-03
DAV: 9 -0.112181489953E+03 -0.61749E-04 -0.28195E-07 188 0.221E-03 0.519E-04
DAV: 10 -0.112181498864E+03 -0.89110E-05 -0.58358E-08 232 0.987E-04
210 F= -.11218150E+03 E0= -.11218343E+03 d E =-.595963E-03 mag= 2.0000
trial-energy change: -0.000596 1 .order -0.000562 -0.000727 -0.000397
step: 0.8597(harm= 0.8597) dis= 0.01036 next Energy= -112.181705 (dE=-0.802E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112175071737E+03 0.64182E-02 -0.57734E-01 208 0.300E+00 0.177E-01
DAV: 2 -0.112179177797E+03 -0.41061E-02 -0.11790E-02 232 0.378E-01 0.102E-01
DAV: 3 -0.112180942876E+03 -0.17651E-02 -0.24973E-04 224 0.661E-02 0.571E-02
DAV: 4 -0.112179968376E+03 0.97450E-03 -0.16961E-04 224 0.535E-02 0.170E-02
DAV: 5 -0.112181671003E+03 -0.17026E-02 -0.32073E-05 224 0.259E-02 0.101E-02
DAV: 6 -0.112181544977E+03 0.12603E-03 -0.12945E-05 184 0.158E-02 0.487E-03
DAV: 7 -0.112181687012E+03 -0.14203E-03 -0.20230E-06 200 0.655E-03 0.320E-03
DAV: 8 -0.112181664500E+03 0.22511E-04 -0.10639E-06 204 0.471E-03 0.128E-03
DAV: 9 -0.112181743180E+03 -0.78680E-04 -0.35416E-07 196 0.253E-03 0.618E-04
DAV: 10 -0.112181752926E+03 -0.97456E-05 -0.73978E-08 232 0.115E-03
211 F= -.11218175E+03 E0= -.11218369E+03 d E =-.850025E-03 mag= 2.0000
curvature: -9.53 expect dE=-0.296E-01 dE for cont linesearch -0.459E-08
trial: gam= 1.62561 g(F)= 0.311E-02 g(S)= 0.000E+00 ort =-0.446E-05 (trialstep = 0.178E+00)
search vector abs. value= 0.112E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178312990E+03 0.34302E-02 -0.21920E-01 208 0.185E+00 0.108E-01
DAV: 2 -0.112180667438E+03 -0.23544E-02 -0.43401E-03 228 0.230E-01 0.647E-02
DAV: 3 -0.112181754996E+03 -0.10876E-02 -0.90381E-05 216 0.431E-02 0.360E-02
DAV: 4 -0.112181143675E+03 0.61132E-03 -0.87931E-05 240 0.389E-02 0.123E-02
DAV: 5 -0.112182224071E+03 -0.10804E-02 -0.14980E-05 208 0.192E-02 0.789E-03
DAV: 6 -0.112182133155E+03 0.90917E-04 -0.11152E-05 192 0.142E-02 0.358E-03
DAV: 7 -0.112182213580E+03 -0.80425E-04 -0.15106E-06 200 0.560E-03 0.243E-03
DAV: 8 -0.112182190221E+03 0.23359E-04 -0.57002E-07 188 0.337E-03 0.100E-03
DAV: 9 -0.112182245386E+03 -0.55166E-04 -0.21511E-07 196 0.199E-03 0.492E-04
DAV: 10 -0.112182250469E+03 -0.50825E-05 -0.40962E-08 216 0.858E-04
212 F= -.11218225E+03 E0= -.11218418E+03 d E =-.497543E-03 mag= 2.0000
trial-energy change: -0.000498 1 .order -0.000482 -0.000552 -0.000412
step: 0.7010(harm= 0.7010) dis= 0.01419 next Energy= -112.182841 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112168826468E+03 0.13419E-01 -0.18924E+00 208 0.543E+00 0.317E-01
DAV: 2 -0.112177741296E+03 -0.89148E-02 -0.37798E-02 232 0.679E-01 0.191E-01
DAV: 3 -0.112181151575E+03 -0.34103E-02 -0.78488E-04 232 0.127E-01 0.107E-01
DAV: 4 -0.112179367638E+03 0.17839E-02 -0.79542E-04 240 0.117E-01 0.375E-02
DAV: 5 -0.112182818381E+03 -0.34507E-02 -0.13394E-04 240 0.534E-02 0.234E-02
DAV: 6 -0.112182486624E+03 0.33176E-03 -0.88157E-05 224 0.391E-02 0.108E-02
DAV: 7 -0.112182797576E+03 -0.31095E-03 -0.84135E-06 196 0.142E-02 0.697E-03
DAV: 8 -0.112182710774E+03 0.86802E-04 -0.61322E-06 176 0.102E-02 0.293E-03
DAV: 9 -0.112182911302E+03 -0.20053E-03 -0.14140E-06 196 0.531E-03 0.160E-03
DAV: 10 -0.112182922046E+03 -0.10743E-04 -0.30861E-07 216 0.264E-03 0.101E-03
DAV: 11 -0.112182936622E+03 -0.14576E-04 -0.24335E-07 216 0.231E-03 0.430E-04
DAV: 12 -0.112182943159E+03 -0.65371E-05 -0.10001E-07 208 0.125E-03
213 F= -.11218294E+03 E0= -.11218488E+03 d E =-.119023E-02 mag= 2.0000
curvature: -12.69 expect dE=-0.230E-01 dE for cont linesearch -0.104E-04
trial: gam= 0.52420 g(F)= 0.181E-02 g(S)= 0.000E+00 ort = 0.303E-03 (trialstep = 0.283E+00)
search vector abs. value= 0.330E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112179895494E+03 0.30411E-02 -0.17995E-01 224 0.167E+00 0.968E-02
DAV: 2 -0.112181993945E+03 -0.20985E-02 -0.36680E-03 232 0.213E-01 0.582E-02
DAV: 3 -0.112182998149E+03 -0.10042E-02 -0.88518E-05 224 0.411E-02 0.325E-02
DAV: 4 -0.112182471843E+03 0.52631E-03 -0.55339E-05 240 0.326E-02 0.932E-03
DAV: 5 -0.112183322895E+03 -0.85105E-03 -0.11684E-05 192 0.148E-02 0.569E-03
DAV: 6 -0.112183370009E+03 -0.47114E-04 -0.21384E-06 200 0.638E-03 0.307E-03
DAV: 7 -0.112183392635E+03 -0.22626E-04 -0.80887E-07 176 0.355E-03 0.165E-03
DAV: 8 -0.112183398468E+03 -0.58326E-05 -0.29041E-07 184 0.220E-03
214 F= -.11218340E+03 E0= -.11218533E+03 d E =-.455309E-03 mag= 2.0000
trial-energy change: -0.000455 1 .order -0.000459 -0.000557 -0.000361
step: 0.8043(harm= 0.8043) dis= 0.00902 next Energy= -112.183736 (dE=-0.793E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112176556600E+03 0.68360E-02 -0.61343E-01 208 0.309E+00 0.179E-01
DAV: 2 -0.112180963300E+03 -0.44067E-02 -0.12522E-02 232 0.394E-01 0.108E-01
DAV: 3 -0.112182888129E+03 -0.19248E-02 -0.30316E-04 232 0.759E-02 0.602E-02
DAV: 4 -0.112181927752E+03 0.96038E-03 -0.19017E-04 232 0.601E-02 0.174E-02
DAV: 5 -0.112183544517E+03 -0.16168E-02 -0.40715E-05 232 0.264E-02 0.107E-02
DAV: 6 -0.112183638490E+03 -0.93972E-04 -0.64459E-06 192 0.110E-02 0.572E-03
DAV: 7 -0.112183704055E+03 -0.65566E-04 -0.18055E-06 172 0.560E-03 0.312E-03
DAV: 8 -0.112183712041E+03 -0.79854E-05 -0.94364E-07 184 0.409E-03
215 F= -.11218371E+03 E0= -.11218564E+03 d E =-.768882E-03 mag= 2.0000
curvature: -6.73 expect dE=-0.127E-01 dE for cont linesearch -0.106E-09
trial: gam= 1.19034 g(F)= 0.189E-02 g(S)= 0.000E+00 ort = 0.720E-06 (trialstep = 0.262E+00)
search vector abs. value= 0.487E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112179995736E+03 0.37083E-02 -0.22097E-01 208 0.185E+00 0.112E-01
DAV: 2 -0.112182491139E+03 -0.24954E-02 -0.44791E-03 232 0.233E-01 0.649E-02
DAV: 3 -0.112183715734E+03 -0.12246E-02 -0.10345E-04 232 0.440E-02 0.366E-02
DAV: 4 -0.112183081454E+03 0.63428E-03 -0.58082E-05 232 0.318E-02 0.108E-02
DAV: 5 -0.112184074988E+03 -0.99353E-03 -0.12381E-05 200 0.158E-02 0.572E-03
DAV: 6 -0.112184118418E+03 -0.43430E-04 -0.26081E-06 184 0.669E-03 0.294E-03
DAV: 7 -0.112184166624E+03 -0.48206E-04 -0.56229E-07 184 0.315E-03 0.175E-03
DAV: 8 -0.112184160292E+03 0.63324E-05 -0.26336E-07 184 0.205E-03
216 F= -.11218416E+03 E0= -.11218609E+03 d E =-.448251E-03 mag= 2.0000
trial-energy change: -0.000448 1 .order -0.000397 -0.000495 -0.000298
step: 0.3829(harm= 0.6591) dis= 0.00537 next Energy= -112.184234 (dE=-0.522E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112182593501E+03 0.15731E-02 -0.46538E-02 224 0.851E-01 0.513E-02
DAV: 2 -0.112183622491E+03 -0.10290E-02 -0.94525E-04 240 0.107E-01 0.298E-02
DAV: 3 -0.112184143030E+03 -0.52054E-03 -0.20981E-05 200 0.205E-02 0.168E-02
DAV: 4 -0.112183849761E+03 0.29327E-03 -0.13139E-05 176 0.159E-02 0.465E-03
DAV: 5 -0.112184292340E+03 -0.44258E-03 -0.37151E-06 184 0.870E-03 0.257E-03
DAV: 6 -0.112184303536E+03 -0.11196E-04 -0.67522E-07 184 0.379E-03 0.136E-03
DAV: 7 -0.112184317984E+03 -0.14448E-04 -0.17959E-07 192 0.184E-03 0.754E-04
DAV: 8 -0.112184322308E+03 -0.43241E-05 -0.60822E-08 192 0.106E-03
217 F= -.11218432E+03 E0= -.11218625E+03 d E =-.610267E-03 mag= 2.0000
curvature: -4.38 expect dE=-0.430E-02 dE for cont linesearch -0.586E-04
ZBRENT: increasing intervall
opt : 0.6238 next Energy= -112.184438 (dE=-0.726E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112180640809E+03 0.36772E-02 -0.18609E-01 208 0.170E+00 0.103E-01
DAV: 2 -0.112182897717E+03 -0.22569E-02 -0.37721E-03 232 0.214E-01 0.595E-02
DAV: 3 -0.112184016928E+03 -0.11192E-02 -0.86729E-05 232 0.403E-02 0.336E-02
DAV: 4 -0.112183429771E+03 0.58716E-03 -0.49254E-05 232 0.293E-02 0.995E-03
DAV: 5 -0.112184344993E+03 -0.91522E-03 -0.10121E-05 176 0.146E-02 0.519E-03
DAV: 6 -0.112184380013E+03 -0.35020E-04 -0.25931E-06 184 0.687E-03 0.267E-03
DAV: 7 -0.112184423387E+03 -0.43374E-04 -0.51265E-07 184 0.309E-03 0.164E-03
DAV: 8 -0.112184414217E+03 0.91706E-05 -0.23352E-07 184 0.203E-03
218 F= -.11218441E+03 E0= -.11218635E+03 d E =-.702176E-03 mag= 2.0000
curvature: -8.62 expect dE=-0.141E-01 dE for cont linesearch -0.818E-06
trial: gam= 0.76365 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.679E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.301E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112180501684E+03 0.39217E-02 -0.21867E-01 208 0.185E+00 0.112E-01
DAV: 2 -0.112183096304E+03 -0.25946E-02 -0.44191E-03 228 0.231E-01 0.631E-02
DAV: 3 -0.112184324463E+03 -0.12282E-02 -0.10060E-04 224 0.404E-02 0.357E-02
DAV: 4 -0.112183632798E+03 0.69166E-03 -0.50477E-05 232 0.293E-02 0.102E-02
DAV: 5 -0.112184791093E+03 -0.11583E-02 -0.96823E-06 176 0.144E-02 0.521E-03
DAV: 6 -0.112184788367E+03 0.27260E-05 -0.19156E-06 192 0.615E-03
219 F= -.11218479E+03 E0= -.11218672E+03 d E =-.374150E-03 mag= 2.0000
trial-energy change: -0.000374 1 .order -0.000413 -0.000563 -0.000264
step: 0.6300(harm= 0.6300) dis= 0.00715 next Energy= -112.184944 (dE=-0.530E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112181169260E+03 0.36218E-02 -0.17020E-01 208 0.163E+00 0.995E-02
DAV: 2 -0.112183456170E+03 -0.22869E-02 -0.34567E-03 220 0.204E-01 0.556E-02
DAV: 3 -0.112184527118E+03 -0.10709E-02 -0.77593E-05 220 0.354E-02 0.315E-02
DAV: 4 -0.112183930134E+03 0.59698E-03 -0.38435E-05 224 0.257E-02 0.897E-03
DAV: 5 -0.112184944997E+03 -0.10149E-02 -0.78919E-06 176 0.130E-02 0.457E-03
DAV: 6 -0.112184939472E+03 0.55246E-05 -0.14833E-06 184 0.544E-03
220 F= -.11218494E+03 E0= -.11218687E+03 d E =-.525255E-03 mag= 2.0000
curvature: -5.64 expect dE=-0.110E-01 dE for cont linesearch -0.120E-06
trial: gam= 1.24168 g(F)= 0.194E-02 g(S)= 0.000E+00 ort = 0.253E-04 (trialstep = 0.245E+00)
search vector abs. value= 0.484E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112181291682E+03 0.36533E-02 -0.19093E-01 208 0.173E+00 0.100E-01
DAV: 2 -0.112183764081E+03 -0.24724E-02 -0.38413E-03 224 0.215E-01 0.581E-02
DAV: 3 -0.112184901921E+03 -0.11378E-02 -0.86190E-05 216 0.386E-02 0.327E-02
DAV: 4 -0.112184283676E+03 0.61824E-03 -0.54510E-05 232 0.307E-02 0.100E-02
DAV: 5 -0.112185364899E+03 -0.10812E-02 -0.10209E-05 196 0.155E-02 0.559E-03
DAV: 6 -0.112185339451E+03 0.25447E-04 -0.42099E-06 176 0.898E-03 0.271E-03
DAV: 7 -0.112185403229E+03 -0.63778E-04 -0.85370E-07 200 0.392E-03 0.176E-03
DAV: 8 -0.112185399002E+03 0.42275E-05 -0.35231E-07 184 0.280E-03
221 F= -.11218540E+03 E0= -.11218733E+03 d E =-.459530E-03 mag= 2.0000
trial-energy change: -0.000460 1 .order -0.000395 -0.000483 -0.000307
step: 0.3481(harm= 0.6695) dis= 0.00511 next Energy= -112.185469 (dE=-0.529E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112184025693E+03 0.13775E-02 -0.33964E-02 224 0.728E-01 0.423E-02
DAV: 2 -0.112184944078E+03 -0.91838E-03 -0.68316E-04 220 0.907E-02 0.245E-02
DAV: 3 -0.112185385230E+03 -0.44115E-03 -0.14926E-05 184 0.167E-02 0.137E-02
DAV: 4 -0.112185122307E+03 0.26292E-03 -0.10429E-05 176 0.141E-02 0.392E-03
DAV: 5 -0.112185555791E+03 -0.43348E-03 -0.29364E-06 176 0.805E-03 0.239E-03
DAV: 6 -0.112185542740E+03 0.13051E-04 -0.64536E-07 192 0.400E-03 0.121E-03
DAV: 7 -0.112185561243E+03 -0.18503E-04 -0.25154E-07 184 0.202E-03 0.724E-04
DAV: 8 -0.112185563704E+03 -0.24612E-05 -0.62876E-08 192 0.124E-03
222 F= -.11218556E+03 E0= -.11218750E+03 d E =-.624232E-03 mag= 2.0000
curvature: -3.51 expect dE=-0.417E-02 dE for cont linesearch -0.636E-04
ZBRENT: increasing intervall
opt : 0.5547 next Energy= -112.185692 (dE=-0.753E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112182336443E+03 0.32248E-02 -0.13582E-01 208 0.145E+00 0.846E-02
DAV: 2 -0.112184340484E+03 -0.20040E-02 -0.27259E-03 232 0.181E-01 0.490E-02
DAV: 3 -0.112185285746E+03 -0.94526E-03 -0.61802E-05 232 0.327E-02 0.275E-02
DAV: 4 -0.112184751995E+03 0.53375E-03 -0.39238E-05 232 0.262E-02 0.845E-03
DAV: 5 -0.112185655309E+03 -0.90331E-03 -0.74667E-06 184 0.134E-02 0.474E-03
DAV: 6 -0.112185634298E+03 0.21011E-04 -0.30405E-06 184 0.765E-03 0.233E-03
DAV: 7 -0.112185682405E+03 -0.48107E-04 -0.60612E-07 192 0.330E-03 0.152E-03
DAV: 8 -0.112185680231E+03 0.21745E-05 -0.25507E-07 176 0.236E-03
223 F= -.11218568E+03 E0= -.11218761E+03 d E =-.740759E-03 mag= 2.0000
curvature: -7.08 expect dE=-0.143E-01 dE for cont linesearch -0.109E-04
trial: gam= 0.90266 g(F)= 0.202E-02 g(S)= 0.000E+00 ort = 0.273E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.420E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112181368617E+03 0.43138E-02 -0.26083E-01 208 0.201E+00 0.115E-01
DAV: 2 -0.112184304988E+03 -0.29364E-02 -0.53914E-03 212 0.252E-01 0.670E-02
DAV: 3 -0.112185666887E+03 -0.13619E-02 -0.12763E-04 240 0.445E-02 0.382E-02
DAV: 4 -0.112184868638E+03 0.79825E-03 -0.75300E-05 224 0.372E-02 0.990E-03
DAV: 5 -0.112186131317E+03 -0.12627E-02 -0.16094E-05 224 0.174E-02 0.653E-03
DAV: 6 -0.112186155894E+03 -0.24577E-04 -0.32191E-06 192 0.779E-03 0.332E-03
DAV: 7 -0.112186212320E+03 -0.56426E-04 -0.86669E-07 200 0.407E-03 0.187E-03
DAV: 8 -0.112186221220E+03 -0.89007E-05 -0.34005E-07 176 0.282E-03
224 F= -.11218622E+03 E0= -.11218815E+03 d E =-.540990E-03 mag= 2.0000
trial-energy change: -0.000541 1 .order -0.000530 -0.000694 -0.000365
step: 0.6468(harm= 0.6468) dis= 0.00892 next Energy= -112.186412 (dE=-0.732E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112180998723E+03 0.52136E-02 -0.32017E-01 216 0.223E+00 0.127E-01
DAV: 2 -0.112184297098E+03 -0.32984E-02 -0.66230E-03 212 0.279E-01 0.743E-02
DAV: 3 -0.112185821974E+03 -0.15249E-02 -0.15706E-04 228 0.494E-02 0.424E-02
DAV: 4 -0.112184928700E+03 0.89327E-03 -0.92498E-05 224 0.413E-02 0.110E-02
DAV: 5 -0.112186335373E+03 -0.14067E-02 -0.20327E-05 216 0.194E-02 0.729E-03
DAV: 6 -0.112186369996E+03 -0.34623E-04 -0.39260E-06 192 0.860E-03 0.373E-03
DAV: 7 -0.112186431087E+03 -0.61091E-04 -0.10807E-06 184 0.454E-03 0.209E-03
DAV: 8 -0.112186440709E+03 -0.96216E-05 -0.43311E-07 176 0.319E-03
225 F= -.11218644E+03 E0= -.11218837E+03 d E =-.760478E-03 mag= 2.0000
curvature: -6.00 expect dE=-0.138E-01 dE for cont linesearch -0.918E-07
trial: gam= 1.31881 g(F)= 0.229E-02 g(S)= 0.000E+00 ort = 0.253E-04 (trialstep = 0.209E+00)
search vector abs. value= 0.754E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112182543366E+03 0.38877E-02 -0.21685E-01 216 0.183E+00 0.104E-01
DAV: 2 -0.112185177797E+03 -0.26344E-02 -0.44626E-03 224 0.226E-01 0.607E-02
DAV: 3 -0.112186478184E+03 -0.13004E-02 -0.10027E-04 240 0.412E-02 0.352E-02
DAV: 4 -0.112185692950E+03 0.78523E-03 -0.73741E-05 240 0.364E-02 0.103E-02
DAV: 5 -0.112186872541E+03 -0.11796E-02 -0.14662E-05 224 0.175E-02 0.690E-03
DAV: 6 -0.112186831108E+03 0.41433E-04 -0.59185E-06 168 0.101E-02 0.320E-03
DAV: 7 -0.112186904147E+03 -0.73038E-04 -0.10906E-06 200 0.451E-03 0.210E-03
DAV: 8 -0.112186896809E+03 0.73370E-05 -0.35047E-07 176 0.287E-03
226 F= -.11218690E+03 E0= -.11218883E+03 d E =-.456101E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000456 1 .order -0.000439 -0.000486 -0.000393
step: 0.8350(harm= 1.0867) dis= 0.01545 next Energy= -112.187706 (dE=-0.127E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112171602684E+03 0.15301E-01 -0.19506E+00 208 0.549E+00 0.312E-01
DAV: 2 -0.112181728014E+03 -0.10125E-01 -0.40546E-02 220 0.682E-01 0.183E-01
DAV: 3 -0.112185966705E+03 -0.42387E-02 -0.91376E-04 240 0.124E-01 0.107E-01
DAV: 4 -0.112183680055E+03 0.22867E-02 -0.68437E-04 232 0.110E-01 0.322E-02
DAV: 5 -0.112187376364E+03 -0.36963E-02 -0.13136E-04 232 0.495E-02 0.208E-02
DAV: 6 -0.112187326384E+03 0.49980E-04 -0.54621E-05 224 0.287E-02 0.101E-02
DAV: 7 -0.112187544884E+03 -0.21850E-03 -0.50073E-06 208 0.108E-02 0.658E-03
DAV: 8 -0.112187505755E+03 0.39129E-04 -0.40707E-06 184 0.891E-03 0.261E-03
DAV: 9 -0.112187681596E+03 -0.17584E-03 -0.11502E-06 204 0.474E-03 0.141E-03
DAV: 10 -0.112187689912E+03 -0.83162E-05 -0.21643E-07 192 0.211E-03
227 F= -.11218769E+03 E0= -.11218962E+03 d E =-.124920E-02 mag= 2.0000
curvature: -16.14 expect dE=-0.597E-01 dE for cont linesearch -0.356E-04
trial: gam= 1.20484 g(F)= 0.370E-02 g(S)= 0.000E+00 ort = 0.408E-03 (trialstep = 0.221E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112182551908E+03 0.51297E-02 -0.38401E-01 212 0.243E+00 0.139E-01
DAV: 2 -0.112186149680E+03 -0.35978E-02 -0.79035E-03 224 0.301E-01 0.799E-02
DAV: 3 -0.112187887645E+03 -0.17380E-02 -0.18062E-04 232 0.550E-02 0.465E-02
DAV: 4 -0.112186855353E+03 0.10323E-02 -0.11407E-04 224 0.454E-02 0.136E-02
DAV: 5 -0.112188414046E+03 -0.15587E-02 -0.22575E-05 216 0.222E-02 0.860E-03
DAV: 6 -0.112188369694E+03 0.44351E-04 -0.10422E-05 176 0.136E-02 0.433E-03
DAV: 7 -0.112188460474E+03 -0.90780E-04 -0.15411E-06 208 0.550E-03 0.295E-03
DAV: 8 -0.112188464112E+03 -0.36379E-05 -0.63607E-07 192 0.385E-03
228 F= -.11218846E+03 E0= -.11219040E+03 d E =-.774200E-03 mag= 2.0000
trial-energy change: -0.000774 1 .order -0.000799 -0.000924 -0.000675
step: 0.8189(harm= 0.8189) dis= 0.01815 next Energy= -112.189404 (dE=-0.171E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112169638138E+03 0.18822E-01 -0.28226E+00 208 0.660E+00 0.378E-01
DAV: 2 -0.112182349448E+03 -0.12711E-01 -0.58646E-02 224 0.819E-01 0.217E-01
DAV: 3 -0.112187308178E+03 -0.49587E-02 -0.13346E-03 240 0.149E-01 0.127E-01
DAV: 4 -0.112184661623E+03 0.26466E-02 -0.85710E-04 232 0.123E-01 0.382E-02
DAV: 5 -0.112189094107E+03 -0.44325E-02 -0.16200E-04 232 0.562E-02 0.233E-02
DAV: 6 -0.112189020700E+03 0.73407E-04 -0.71098E-05 224 0.342E-02 0.121E-02
DAV: 7 -0.112189257724E+03 -0.23702E-03 -0.73111E-06 232 0.127E-02 0.802E-03
DAV: 8 -0.112189251747E+03 0.59763E-05 -0.60786E-06 184 0.107E-02
229 F= -.11218925E+03 E0= -.11219118E+03 d E =-.156184E-02 mag= 2.0000
curvature: -11.16 expect dE=-0.588E-01 dE for cont linesearch -0.412E-06
trial: gam= 1.67400 g(F)= 0.527E-02 g(S)= 0.000E+00 ort = 0.649E-04 (trialstep = 0.119E+00)
search vector abs. value= 0.325E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112184627108E+03 0.46306E-02 -0.33350E-01 216 0.227E+00 0.127E-01
DAV: 2 -0.112187895193E+03 -0.32681E-02 -0.67939E-03 216 0.279E-01 0.723E-02
DAV: 3 -0.112189463748E+03 -0.15686E-02 -0.15164E-04 224 0.491E-02 0.420E-02
DAV: 4 -0.112188568836E+03 0.89491E-03 -0.91261E-05 224 0.411E-02 0.117E-02
DAV: 5 -0.112189977194E+03 -0.14084E-02 -0.19593E-05 216 0.197E-02 0.777E-03
DAV: 6 -0.112189958165E+03 0.19029E-04 -0.60080E-06 184 0.106E-02 0.388E-03
DAV: 7 -0.112190017119E+03 -0.58954E-04 -0.12641E-06 208 0.460E-03 0.240E-03
DAV: 8 -0.112190028998E+03 -0.11879E-04 -0.35844E-07 184 0.291E-03 0.105E-03
DAV: 9 -0.112190067276E+03 -0.38278E-04 -0.25355E-07 184 0.209E-03 0.368E-04
DAV: 10 -0.112190076409E+03 -0.91330E-05 -0.56753E-08 224 0.924E-04
230 F= -.11219008E+03 E0= -.11219201E+03 d E =-.824661E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000825 1 .order -0.000581 -0.000642 -0.000520
step: 0.4775(harm= 0.6248) dis= 0.01777 next Energy= -112.190933 (dE=-0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112170982279E+03 0.19085E-01 -0.30012E+00 208 0.680E+00 0.381E-01
DAV: 2 -0.112184029195E+03 -0.13047E-01 -0.61287E-02 224 0.836E-01 0.217E-01
DAV: 3 -0.112188973109E+03 -0.49439E-02 -0.13589E-03 232 0.146E-01 0.127E-01
DAV: 4 -0.112186411875E+03 0.25612E-02 -0.82519E-04 232 0.121E-01 0.365E-02
DAV: 5 -0.112190892194E+03 -0.44803E-02 -0.16641E-04 232 0.547E-02 0.227E-02
DAV: 6 -0.112190831522E+03 0.60672E-04 -0.54775E-05 232 0.295E-02 0.117E-02
DAV: 7 -0.112191054514E+03 -0.22299E-03 -0.56819E-06 208 0.113E-02 0.742E-03
DAV: 8 -0.112191051097E+03 0.34172E-05 -0.51942E-06 184 0.102E-02
231 F= -.11219105E+03 E0= -.11219298E+03 d E =-.179935E-02 mag= 2.0000
curvature: -17.27 expect dE=-0.664E-01 dE for cont linesearch -0.297E-03
ZBRENT: increasing intervall
opt : 1.1939 next Energy= -112.191319 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112139428780E+03 0.51626E-01 -0.11994E+01 208 0.136E+01 0.769E-01
DAV: 2 -0.112176036579E+03 -0.36608E-01 -0.25193E-01 224 0.169E+00 0.440E-01
DAV: 3 -0.112186146173E+03 -0.10110E-01 -0.56262E-03 240 0.299E-01 0.259E-01
DAV: 4 -0.112180957917E+03 0.51883E-02 -0.35634E-03 232 0.250E-01 0.790E-02
DAV: 5 -0.112190034813E+03 -0.90769E-02 -0.70634E-04 240 0.111E-01 0.467E-02
DAV: 6 -0.112190004261E+03 0.30553E-04 -0.25141E-04 224 0.606E-02 0.238E-02
DAV: 7 -0.112190533458E+03 -0.52920E-03 -0.24694E-05 240 0.233E-02 0.153E-02
DAV: 8 -0.112190441022E+03 0.92436E-04 -0.23518E-05 232 0.204E-02 0.597E-03
DAV: 9 -0.112190893906E+03 -0.45288E-03 -0.36395E-06 200 0.908E-03 0.340E-03
DAV: 10 -0.112190890961E+03 0.29451E-05 -0.13722E-06 192 0.502E-03
232 F= -.11219089E+03 E0= -.11219282E+03 d E =-.163921E-02 mag= 2.0000
curvature: -15.59 expect dE=-0.241E+00 dE for cont linesearch -0.305E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8241 next Energy= -112.191461 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112170434667E+03 0.20459E-01 -0.32019E+00 208 0.704E+00 0.393E-01
DAV: 2 -0.112184219833E+03 -0.13785E-01 -0.64643E-02 224 0.859E-01 0.224E-01
DAV: 3 -0.112189147743E+03 -0.49279E-02 -0.14068E-03 240 0.148E-01 0.129E-01
DAV: 4 -0.112186515047E+03 0.26327E-02 -0.82191E-04 228 0.123E-01 0.343E-02
DAV: 5 -0.112191188906E+03 -0.46739E-02 -0.17131E-04 240 0.549E-02 0.231E-02
DAV: 6 -0.112191136976E+03 0.51930E-04 -0.47410E-05 232 0.287E-02 0.121E-02
DAV: 7 -0.112191338074E+03 -0.20110E-03 -0.59809E-06 240 0.104E-02 0.717E-03
DAV: 8 -0.112191398315E+03 -0.60241E-04 -0.39099E-06 184 0.880E-03 0.222E-03
DAV: 9 -0.112191526528E+03 -0.12821E-03 -0.11681E-06 208 0.485E-03 0.785E-04
DAV: 10 -0.112191559539E+03 -0.33011E-04 -0.20231E-07 184 0.183E-03 0.556E-04
DAV: 11 -0.112191577346E+03 -0.17808E-04 -0.11620E-07 208 0.137E-03 0.293E-04
DAV: 12 -0.112191576909E+03 0.43756E-06 -0.52214E-08 240 0.820E-04
233 F= -.11219158E+03 E0= -.11219351E+03 d E =-.232516E-02 mag= 2.0000
curvature: -20.94 expect dE=-0.155E+00 dE for cont linesearch -0.947E-06
trial: gam= 1.23093 g(F)= 0.738E-02 g(S)= 0.000E+00 ort =-0.121E-03 (trialstep = 0.169E+00)
search vector abs. value= 0.500E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112182121949E+03 0.94554E-02 -0.10532E+00 208 0.404E+00 0.223E-01
DAV: 2 -0.112188610938E+03 -0.64890E-02 -0.21760E-02 224 0.497E-01 0.128E-01
DAV: 3 -0.112191445815E+03 -0.28349E-02 -0.45675E-04 240 0.842E-02 0.749E-02
DAV: 4 -0.112189849734E+03 0.15961E-02 -0.29239E-04 240 0.738E-02 0.208E-02
DAV: 5 -0.112192440903E+03 -0.25912E-02 -0.65296E-05 244 0.335E-02 0.134E-02
DAV: 6 -0.112192373660E+03 0.67243E-04 -0.12587E-05 208 0.144E-02 0.711E-03
DAV: 7 -0.112192481641E+03 -0.10798E-03 -0.23447E-06 224 0.636E-03 0.396E-03
DAV: 8 -0.112192492773E+03 -0.11132E-04 -0.11326E-06 200 0.487E-03 0.129E-03
DAV: 9 -0.112192574750E+03 -0.81977E-04 -0.40336E-07 204 0.288E-03 0.664E-04
DAV: 10 -0.112192578773E+03 -0.40226E-05 -0.11194E-07 192 0.148E-03
234 F= -.11219258E+03 E0= -.11219451E+03 d E =-.100186E-02 mag= 2.0000
trial-energy change: -0.001002 1 .order -0.001063 -0.001225 -0.000901
step: 0.6417(harm= 0.6417) dis= 0.03010 next Energy= -112.193897 (dE=-0.232E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112154380838E+03 0.38194E-01 -0.81779E+00 208 0.113E+01 0.627E-01
DAV: 2 -0.112181593389E+03 -0.27213E-01 -0.17345E-01 220 0.140E+00 0.359E-01
DAV: 3 -0.112189904041E+03 -0.83107E-02 -0.36732E-03 232 0.240E-01 0.213E-01
DAV: 4 -0.112185522407E+03 0.43816E-02 -0.24714E-03 232 0.212E-01 0.638E-02
DAV: 5 -0.112192960157E+03 -0.74378E-02 -0.52629E-04 240 0.924E-02 0.390E-02
DAV: 6 -0.112192805130E+03 0.15503E-03 -0.13343E-04 224 0.445E-02 0.199E-02
DAV: 7 -0.112193229340E+03 -0.42421E-03 -0.13982E-05 232 0.170E-02 0.125E-02
DAV: 8 -0.112193100539E+03 0.12880E-03 -0.12233E-05 184 0.155E-02 0.387E-03
DAV: 9 -0.112193483431E+03 -0.38289E-03 -0.34957E-06 200 0.836E-03 0.228E-03
DAV: 10 -0.112193490251E+03 -0.68200E-05 -0.86629E-07 200 0.435E-03
235 F= -.11219349E+03 E0= -.11219542E+03 d E =-.191334E-02 mag= 2.0000
curvature: -22.17 expect dE=-0.179E+00 dE for cont linesearch -0.778E-05
trial: gam= 1.10662 g(F)= 0.807E-02 g(S)= 0.000E+00 ort =-0.419E-03 (trialstep = 0.213E+00)
search vector abs. value= 0.619E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112179107164E+03 0.14376E-01 -0.20700E+00 208 0.566E+00 0.314E-01
DAV: 2 -0.112189139350E+03 -0.10032E-01 -0.43303E-02 224 0.701E-01 0.182E-01
DAV: 3 -0.112193217890E+03 -0.40785E-02 -0.91374E-04 248 0.121E-01 0.108E-01
DAV: 4 -0.112190835577E+03 0.23823E-02 -0.65314E-04 236 0.108E-01 0.323E-02
DAV: 5 -0.112194465366E+03 -0.36298E-02 -0.13318E-04 232 0.473E-02 0.199E-02
DAV: 6 -0.112194331041E+03 0.13433E-03 -0.41504E-05 232 0.250E-02 0.978E-03
DAV: 7 -0.112194574592E+03 -0.24355E-03 -0.41393E-06 200 0.943E-03 0.615E-03
DAV: 8 -0.112194544106E+03 0.30486E-04 -0.33933E-06 184 0.783E-03 0.233E-03
DAV: 9 -0.112194705505E+03 -0.16140E-03 -0.95801E-07 204 0.426E-03 0.112E-03
DAV: 10 -0.112194717532E+03 -0.12027E-04 -0.24968E-07 200 0.217E-03 0.595E-04
DAV: 11 -0.112194733529E+03 -0.15997E-04 -0.18732E-07 200 0.153E-03 0.483E-04
DAV: 12 -0.112194736788E+03 -0.32590E-05 -0.79826E-08 208 0.986E-04
236 F= -.11219474E+03 E0= -.11219667E+03 d E =-.124654E-02 mag= 2.0000
trial-energy change: -0.001247 1 .order -0.001262 -0.001620 -0.000904
step: 0.4816(harm= 0.4816) dis= 0.02549 next Energy= -112.195322 (dE=-0.183E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174187062E+03 0.20546E-01 -0.32922E+00 208 0.714E+00 0.398E-01
DAV: 2 -0.112188025411E+03 -0.13838E-01 -0.69397E-02 220 0.888E-01 0.230E-01
DAV: 3 -0.112193230928E+03 -0.52055E-02 -0.14558E-03 240 0.154E-01 0.137E-01
DAV: 4 -0.112190227157E+03 0.30038E-02 -0.10747E-03 240 0.138E-01 0.421E-02
DAV: 5 -0.112194825271E+03 -0.45981E-02 -0.20941E-04 232 0.591E-02 0.254E-02
DAV: 6 -0.112194677286E+03 0.14799E-03 -0.69353E-05 228 0.321E-02 0.123E-02
DAV: 7 -0.112194992399E+03 -0.31511E-03 -0.68109E-06 200 0.121E-02 0.776E-03
DAV: 8 -0.112194919163E+03 0.73235E-04 -0.55177E-06 184 0.991E-03 0.301E-03
DAV: 9 -0.112195139029E+03 -0.21987E-03 -0.14897E-06 204 0.533E-03 0.147E-03
DAV: 10 -0.112195150141E+03 -0.11112E-04 -0.37677E-07 184 0.275E-03 0.716E-04
DAV: 11 -0.112195170649E+03 -0.20508E-04 -0.25009E-07 208 0.186E-03 0.567E-04
DAV: 12 -0.112195173531E+03 -0.28814E-05 -0.91968E-08 200 0.109E-03
237 F= -.11219517E+03 E0= -.11219711E+03 d E =-.168328E-02 mag= 2.0000
curvature: -19.60 expect dE=-0.136E+00 dE for cont linesearch -0.726E-05
trial: gam= 0.71493 g(F)= 0.694E-02 g(S)= 0.000E+00 ort =-0.479E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.323E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112182746235E+03 0.12424E-01 -0.17040E+00 208 0.515E+00 0.293E-01
DAV: 2 -0.112191562268E+03 -0.88160E-02 -0.36418E-02 224 0.648E-01 0.166E-01
DAV: 3 -0.112195205090E+03 -0.36428E-02 -0.79109E-04 240 0.116E-01 0.990E-02
DAV: 4 -0.112193012740E+03 0.21924E-02 -0.54323E-04 232 0.984E-02 0.310E-02
DAV: 5 -0.112196216471E+03 -0.32037E-02 -0.10791E-04 232 0.441E-02 0.182E-02
DAV: 6 -0.112196133487E+03 0.82984E-04 -0.40086E-05 224 0.241E-02 0.907E-03
DAV: 7 -0.112196343214E+03 -0.20973E-03 -0.35742E-06 208 0.899E-03 0.580E-03
DAV: 8 -0.112196336718E+03 0.64954E-05 -0.37350E-06 192 0.787E-03
238 F= -.11219634E+03 E0= -.11219827E+03 d E =-.116319E-02 mag= 2.0000
trial-energy change: -0.001163 1 .order -0.001368 -0.001758 -0.000977
step: 0.6003(harm= 0.6003) dis= 0.02266 next Energy= -112.197152 (dE=-0.198E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178639948E+03 0.17703E-01 -0.26648E+00 208 0.645E+00 0.369E-01
DAV: 2 -0.112190607429E+03 -0.11967E-01 -0.57393E-02 224 0.815E-01 0.209E-01
DAV: 3 -0.112195234379E+03 -0.46269E-02 -0.12487E-03 232 0.146E-01 0.124E-01
DAV: 4 -0.112192493386E+03 0.27410E-02 -0.88123E-04 232 0.125E-01 0.399E-02
DAV: 5 -0.112196532321E+03 -0.40389E-02 -0.17239E-04 232 0.556E-02 0.233E-02
DAV: 6 -0.112196429661E+03 0.10266E-03 -0.68351E-05 224 0.315E-02 0.115E-02
DAV: 7 -0.112196706664E+03 -0.27700E-03 -0.60274E-06 208 0.117E-02 0.736E-03
DAV: 8 -0.112196677729E+03 0.28935E-04 -0.61882E-06 184 0.102E-02 0.332E-03
DAV: 9 -0.112196858206E+03 -0.18048E-03 -0.14476E-06 204 0.540E-03 0.164E-03
DAV: 10 -0.112196874633E+03 -0.16427E-04 -0.39642E-07 200 0.295E-03 0.802E-04
DAV: 11 -0.112196897934E+03 -0.23301E-04 -0.27552E-07 216 0.221E-03 0.548E-04
DAV: 12 -0.112196904701E+03 -0.67669E-05 -0.14861E-07 200 0.143E-03
239 F= -.11219690E+03 E0= -.11219884E+03 d E =-.173117E-02 mag= 2.0000
curvature: -14.69 expect dE=-0.946E-01 dE for cont linesearch -0.302E-04
trial: gam= 0.87430 g(F)= 0.644E-02 g(S)= 0.000E+00 ort =-0.815E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.252E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112182772414E+03 0.14126E-01 -0.20662E+00 208 0.568E+00 0.325E-01
DAV: 2 -0.112192761221E+03 -0.99888E-02 -0.43356E-02 220 0.713E-01 0.183E-01
DAV: 3 -0.112196754232E+03 -0.39930E-02 -0.99121E-04 232 0.127E-01 0.108E-01
DAV: 4 -0.112194486931E+03 0.22673E-02 -0.59389E-04 232 0.103E-01 0.345E-02
DAV: 5 -0.112197974891E+03 -0.34880E-02 -0.11398E-04 240 0.462E-02 0.189E-02
DAV: 6 -0.112197914969E+03 0.59922E-04 -0.46101E-05 232 0.274E-02 0.964E-03
DAV: 7 -0.112198115842E+03 -0.20087E-03 -0.39293E-06 208 0.939E-03 0.638E-03
DAV: 8 -0.112198096173E+03 0.19669E-04 -0.44915E-06 192 0.911E-03 0.254E-03
DAV: 9 -0.112198256896E+03 -0.16072E-03 -0.10672E-06 204 0.468E-03 0.137E-03
DAV: 10 -0.112198265414E+03 -0.85181E-05 -0.24309E-07 200 0.227E-03
240 F= -.11219827E+03 E0= -.11220020E+03 d E =-.136071E-02 mag= 2.0000
trial-energy change: -0.001361 1 .order -0.001401 -0.001909 -0.000892
step: 0.6260(harm= 0.6260) dis= 0.01988 next Energy= -112.198697 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112185461640E+03 0.12795E-01 -0.15910E+00 208 0.499E+00 0.285E-01
DAV: 2 -0.112193841508E+03 -0.83799E-02 -0.33299E-02 220 0.626E-01 0.160E-01
DAV: 3 -0.112197330655E+03 -0.34891E-02 -0.76417E-04 240 0.112E-01 0.946E-02
DAV: 4 -0.112195340638E+03 0.19900E-02 -0.45491E-04 220 0.903E-02 0.302E-02
DAV: 5 -0.112198393946E+03 -0.30533E-02 -0.89495E-05 232 0.410E-02 0.167E-02
DAV: 6 -0.112198332320E+03 0.61626E-04 -0.35768E-05 228 0.242E-02 0.849E-03
DAV: 7 -0.112198507346E+03 -0.17503E-03 -0.30632E-06 208 0.827E-03 0.561E-03
DAV: 8 -0.112198495998E+03 0.11348E-04 -0.34166E-06 184 0.797E-03 0.222E-03
DAV: 9 -0.112198633329E+03 -0.13733E-03 -0.83627E-07 204 0.415E-03 0.118E-03
DAV: 10 -0.112198641964E+03 -0.86355E-05 -0.19896E-07 192 0.203E-03
241 F= -.11219864E+03 E0= -.11220057E+03 d E =-.173726E-02 mag= 2.0000
curvature: -13.75 expect dE=-0.850E-01 dE for cont linesearch -0.472E-06
trial: gam= 0.77874 g(F)= 0.618E-02 g(S)= 0.000E+00 ort =-0.929E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.159E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112186220141E+03 0.12413E-01 -0.17422E+00 208 0.524E+00 0.303E-01
DAV: 2 -0.112195242148E+03 -0.90220E-02 -0.36652E-02 220 0.659E-01 0.170E-01
DAV: 3 -0.112198905193E+03 -0.36630E-02 -0.88572E-04 232 0.118E-01 0.101E-01
DAV: 4 -0.112196883011E+03 0.20222E-02 -0.52790E-04 228 0.983E-02 0.323E-02
DAV: 5 -0.112200093089E+03 -0.32101E-02 -0.10758E-04 248 0.439E-02 0.181E-02
DAV: 6 -0.112199995545E+03 0.97544E-04 -0.32324E-05 204 0.232E-02 0.893E-03
DAV: 7 -0.112200181433E+03 -0.18589E-03 -0.36074E-06 208 0.854E-03 0.553E-03
DAV: 8 -0.112200154522E+03 0.26911E-04 -0.31343E-06 176 0.775E-03 0.183E-03
DAV: 9 -0.112200311837E+03 -0.15731E-03 -0.86647E-07 200 0.430E-03 0.105E-03
DAV: 10 -0.112200309020E+03 0.28169E-05 -0.25064E-07 192 0.240E-03
242 F= -.11220031E+03 E0= -.11220224E+03 d E =-.166706E-02 mag= 2.0000
trial-energy change: -0.001667 1 .order -0.001690 -0.002393 -0.000988
step: 0.6673(harm= 0.6673) dis= 0.01573 next Energy= -112.200679 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112191498761E+03 0.88131E-02 -0.86021E-01 208 0.368E+00 0.213E-01
DAV: 2 -0.112197202249E+03 -0.57035E-02 -0.18019E-02 212 0.462E-01 0.120E-01
DAV: 3 -0.112199745505E+03 -0.25433E-02 -0.43281E-04 236 0.826E-02 0.706E-02
DAV: 4 -0.112198307989E+03 0.14375E-02 -0.25501E-04 228 0.687E-02 0.224E-02
DAV: 5 -0.112200544402E+03 -0.22364E-02 -0.53074E-05 228 0.312E-02 0.126E-02
DAV: 6 -0.112200473179E+03 0.71222E-04 -0.14337E-05 180 0.160E-02 0.614E-03
DAV: 7 -0.112200608530E+03 -0.13535E-03 -0.24217E-06 200 0.670E-03 0.371E-03
DAV: 8 -0.112200575624E+03 0.32906E-04 -0.12660E-06 172 0.510E-03 0.132E-03
DAV: 9 -0.112200681777E+03 -0.10615E-03 -0.48516E-07 192 0.317E-03 0.694E-04
DAV: 10 -0.112200686144E+03 -0.43676E-05 -0.14318E-07 208 0.172E-03
243 F= -.11220069E+03 E0= -.11220262E+03 d E =-.204418E-02 mag= 2.0000
curvature: -8.67 expect dE=-0.415E-01 dE for cont linesearch -0.598E-06
trial: gam= 0.84159 g(F)= 0.478E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.447E+00)
search vector abs. value= 0.117E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112188477751E+03 0.12204E-01 -0.15413E+00 208 0.490E+00 0.281E-01
DAV: 2 -0.112197011149E+03 -0.85334E-02 -0.32494E-02 224 0.611E-01 0.166E-01
DAV: 3 -0.112200529391E+03 -0.35182E-02 -0.76770E-04 248 0.111E-01 0.976E-02
DAV: 4 -0.112198655968E+03 0.18734E-02 -0.48887E-04 240 0.935E-02 0.299E-02
DAV: 5 -0.112201697839E+03 -0.30419E-02 -0.94845E-05 248 0.409E-02 0.172E-02
DAV: 6 -0.112201616977E+03 0.80862E-04 -0.29727E-05 208 0.220E-02 0.847E-03
DAV: 7 -0.112201827068E+03 -0.21009E-03 -0.34223E-06 200 0.833E-03 0.517E-03
DAV: 8 -0.112201819065E+03 0.80032E-05 -0.25878E-06 192 0.694E-03
244 F= -.11220182E+03 E0= -.11220375E+03 d E =-.113292E-02 mag= 2.0000
trial-energy change: -0.001133 1 .order -0.001288 -0.002177 -0.000400
step: 0.5475(harm= 0.5475) dis= 0.01106 next Energy= -112.202019 (dE=-0.133E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112199590034E+03 0.22370E-02 -0.77952E-02 232 0.110E+00 0.631E-02
DAV: 2 -0.112201024315E+03 -0.14343E-02 -0.16497E-03 228 0.138E-01 0.375E-02
DAV: 3 -0.112201755738E+03 -0.73142E-03 -0.34535E-05 232 0.249E-02 0.219E-02
DAV: 4 -0.112201340418E+03 0.41532E-03 -0.23094E-05 192 0.210E-02 0.675E-03
DAV: 5 -0.112201985576E+03 -0.64516E-03 -0.53169E-06 176 0.106E-02 0.375E-03
DAV: 6 -0.112201968495E+03 0.17081E-04 -0.14424E-06 184 0.543E-03 0.188E-03
DAV: 7 -0.112201999056E+03 -0.30561E-04 -0.37891E-07 192 0.259E-03 0.111E-03
DAV: 8 -0.112201997925E+03 0.11308E-05 -0.11262E-07 200 0.153E-03
245 F= -.11220200E+03 E0= -.11220393E+03 d E =-.131178E-02 mag= 2.0000
curvature: -6.60 expect dE=-0.341E-01 dE for cont linesearch -0.614E-06
trial: gam= 1.17902 g(F)= 0.518E-02 g(S)= 0.000E+00 ort =-0.105E-03 (trialstep = 0.326E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112191572891E+03 0.10426E-01 -0.11727E+00 208 0.428E+00 0.248E-01
DAV: 2 -0.112198808316E+03 -0.72354E-02 -0.25248E-02 224 0.539E-01 0.146E-01
DAV: 3 -0.112201911285E+03 -0.31030E-02 -0.56001E-04 240 0.980E-02 0.858E-02
DAV: 4 -0.112200234054E+03 0.16772E-02 -0.39210E-04 232 0.839E-02 0.266E-02
DAV: 5 -0.112202922921E+03 -0.26889E-02 -0.76475E-05 232 0.374E-02 0.155E-02
DAV: 6 -0.112202786570E+03 0.13635E-03 -0.24316E-05 208 0.194E-02 0.765E-03
DAV: 7 -0.112203009409E+03 -0.22284E-03 -0.26566E-06 192 0.767E-03 0.488E-03
DAV: 8 -0.112202987260E+03 0.22149E-04 -0.23917E-06 192 0.681E-03 0.226E-03
DAV: 9 -0.112203107313E+03 -0.12005E-03 -0.70961E-07 208 0.398E-03 0.120E-03
DAV: 10 -0.112203112045E+03 -0.47321E-05 -0.22768E-07 208 0.222E-03
246 F= -.11220311E+03 E0= -.11220504E+03 d E =-.111412E-02 mag= 2.0000
trial-energy change: -0.001114 1 .order -0.001088 -0.001648 -0.000527
step: 0.4797(harm= 0.4797) dis= 0.01205 next Energy= -112.203210 (dE=-0.121E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112198489941E+03 0.46174E-02 -0.25975E-01 208 0.202E+00 0.117E-01
DAV: 2 -0.112201352927E+03 -0.28630E-02 -0.55660E-03 232 0.253E-01 0.685E-02
DAV: 3 -0.112202770369E+03 -0.14174E-02 -0.12367E-04 228 0.463E-02 0.403E-02
DAV: 4 -0.112201965503E+03 0.80487E-03 -0.85761E-05 232 0.394E-02 0.124E-02
DAV: 5 -0.112203202391E+03 -0.12369E-02 -0.16527E-05 200 0.184E-02 0.729E-03
DAV: 6 -0.112203158894E+03 0.43496E-04 -0.66270E-06 172 0.105E-02 0.349E-03
DAV: 7 -0.112203237972E+03 -0.79078E-04 -0.11451E-06 192 0.460E-03 0.228E-03
DAV: 8 -0.112203222544E+03 0.15428E-04 -0.50434E-07 184 0.340E-03 0.109E-03
DAV: 9 -0.112203277359E+03 -0.54815E-04 -0.20015E-07 196 0.199E-03 0.596E-04
DAV: 10 -0.112203279308E+03 -0.19492E-05 -0.60771E-08 224 0.112E-03
247 F= -.11220328E+03 E0= -.11220521E+03 d E =-.128138E-02 mag= 2.0000
curvature: -7.98 expect dE=-0.313E-01 dE for cont linesearch -0.861E-06
trial: gam= 0.67018 g(F)= 0.392E-02 g(S)= 0.000E+00 ort = 0.135E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.796E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112195953609E+03 0.73237E-02 -0.73990E-01 208 0.342E+00 0.196E-01
DAV: 2 -0.112201159067E+03 -0.52055E-02 -0.15973E-02 224 0.436E-01 0.111E-01
DAV: 3 -0.112203590524E+03 -0.24315E-02 -0.36206E-04 232 0.788E-02 0.658E-02
DAV: 4 -0.112202188852E+03 0.14017E-02 -0.22832E-04 232 0.649E-02 0.205E-02
DAV: 5 -0.112204202560E+03 -0.20137E-02 -0.46278E-05 256 0.294E-02 0.117E-02
DAV: 6 -0.112204180483E+03 0.22077E-04 -0.12945E-05 192 0.152E-02 0.554E-03
DAV: 7 -0.112204322403E+03 -0.14192E-03 -0.21202E-06 188 0.638E-03 0.356E-03
DAV: 8 -0.112204284219E+03 0.38184E-04 -0.10885E-06 192 0.470E-03 0.154E-03
DAV: 9 -0.112204370359E+03 -0.86140E-04 -0.34955E-07 212 0.280E-03 0.776E-04
DAV: 10 -0.112204374932E+03 -0.45732E-05 -0.13519E-07 200 0.172E-03
248 F= -.11220437E+03 E0= -.11220631E+03 d E =-.109562E-02 mag= 2.0000
trial-energy change: -0.001096 1 .order -0.001065 -0.001432 -0.000698
step: 0.6968(harm= 0.6968) dis= 0.01261 next Energy= -112.204677 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112196796966E+03 0.75734E-02 -0.67117E-01 208 0.326E+00 0.187E-01
DAV: 2 -0.112201686867E+03 -0.48899E-02 -0.14480E-02 212 0.415E-01 0.106E-01
DAV: 3 -0.112204007580E+03 -0.23207E-02 -0.32882E-04 240 0.753E-02 0.627E-02
DAV: 4 -0.112202662998E+03 0.13446E-02 -0.20878E-04 220 0.621E-02 0.196E-02
DAV: 5 -0.112204580244E+03 -0.19172E-02 -0.42405E-05 248 0.282E-02 0.112E-02
DAV: 6 -0.112204555998E+03 0.24246E-04 -0.11941E-05 172 0.146E-02 0.527E-03
DAV: 7 -0.112204693152E+03 -0.13715E-03 -0.19927E-06 192 0.626E-03 0.340E-03
DAV: 8 -0.112204657952E+03 0.35200E-04 -0.10042E-06 184 0.456E-03 0.147E-03
DAV: 9 -0.112204739013E+03 -0.81061E-04 -0.33489E-07 208 0.279E-03 0.769E-04
DAV: 10 -0.112204743104E+03 -0.40908E-05 -0.14778E-07 200 0.180E-03
249 F= -.11220474E+03 E0= -.11220668E+03 d E =-.146380E-02 mag= 2.0000
curvature: -6.91 expect dE=-0.185E-01 dE for cont linesearch -0.357E-06
trial: gam= 0.74615 g(F)= 0.267E-02 g(S)= 0.000E+00 ort = 0.641E-04 (trialstep = 0.425E+00)
search vector abs. value= 0.471E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112197803159E+03 0.69359E-02 -0.69081E-01 208 0.331E+00 0.182E-01
DAV: 2 -0.112202629373E+03 -0.48262E-02 -0.14922E-02 220 0.417E-01 0.103E-01
DAV: 3 -0.112204931600E+03 -0.23022E-02 -0.31144E-04 240 0.732E-02 0.619E-02
DAV: 4 -0.112203531234E+03 0.14004E-02 -0.21413E-04 220 0.634E-02 0.190E-02
DAV: 5 -0.112205492147E+03 -0.19609E-02 -0.48256E-05 240 0.296E-02 0.113E-02
DAV: 6 -0.112205413790E+03 0.78357E-04 -0.11081E-05 176 0.139E-02 0.549E-03
DAV: 7 -0.112205557855E+03 -0.14406E-03 -0.19515E-06 200 0.628E-03 0.351E-03
DAV: 8 -0.112205514833E+03 0.43021E-04 -0.95759E-07 184 0.427E-03 0.144E-03
DAV: 9 -0.112205594352E+03 -0.79519E-04 -0.36834E-07 200 0.272E-03 0.653E-04
DAV: 10 -0.112205598478E+03 -0.41259E-05 -0.15895E-07 224 0.175E-03
250 F= -.11220560E+03 E0= -.11220753E+03 d E =-.855374E-03 mag= 2.0000
trial-energy change: -0.000855 1 .order -0.000828 -0.001156 -0.000501
step: 0.7492(harm= 0.7492) dis= 0.00994 next Energy= -112.205762 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112200132412E+03 0.54619E-02 -0.40262E-01 216 0.253E+00 0.139E-01
DAV: 2 -0.112203595913E+03 -0.34635E-02 -0.86876E-03 220 0.319E-01 0.786E-02
DAV: 3 -0.112205325707E+03 -0.17298E-02 -0.18180E-04 240 0.562E-02 0.472E-02
DAV: 4 -0.112204257352E+03 0.10684E-02 -0.12377E-04 228 0.482E-02 0.144E-02
DAV: 5 -0.112205738241E+03 -0.14809E-02 -0.28182E-05 224 0.232E-02 0.857E-03
DAV: 6 -0.112205677491E+03 0.60750E-04 -0.68723E-06 172 0.110E-02 0.418E-03
DAV: 7 -0.112205783162E+03 -0.10567E-03 -0.12591E-06 192 0.496E-03 0.269E-03
DAV: 8 -0.112205754799E+03 0.28363E-04 -0.58206E-07 184 0.335E-03 0.114E-03
DAV: 9 -0.112205812019E+03 -0.57220E-04 -0.22643E-07 200 0.212E-03 0.524E-04
DAV: 10 -0.112205815254E+03 -0.32344E-05 -0.10109E-07 232 0.138E-03
251 F= -.11220582E+03 E0= -.11220775E+03 d E =-.107215E-02 mag= 2.0000
curvature: -6.48 expect dE=-0.244E-01 dE for cont linesearch -0.578E-07
trial: gam= 1.41802 g(F)= 0.377E-02 g(S)= 0.000E+00 ort = 0.205E-04 (trialstep = 0.234E+00)
search vector abs. value= 0.985E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112200373684E+03 0.54383E-02 -0.46231E-01 208 0.271E+00 0.143E-01
DAV: 2 -0.112204096515E+03 -0.37228E-02 -0.10082E-02 224 0.341E-01 0.820E-02
DAV: 3 -0.112205954960E+03 -0.18584E-02 -0.21365E-04 248 0.582E-02 0.498E-02
DAV: 4 -0.112204799913E+03 0.11550E-02 -0.12974E-04 240 0.502E-02 0.140E-02
DAV: 5 -0.112206347156E+03 -0.15472E-02 -0.31735E-05 232 0.230E-02 0.906E-03
DAV: 6 -0.112206349539E+03 -0.23834E-05 -0.38778E-06 184 0.880E-03
252 F= -.11220635E+03 E0= -.11220828E+03 d E =-.534286E-03 mag= 2.0000
trial-energy change: -0.000534 1 .order -0.000627 -0.000889 -0.000366
step: 0.3978(harm= 0.3978) dis= 0.00738 next Energy= -112.206570 (dE=-0.755E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112202491790E+03 0.38554E-02 -0.22629E-01 208 0.190E+00 0.101E-01
DAV: 2 -0.112204976382E+03 -0.24846E-02 -0.49819E-03 212 0.240E-01 0.572E-02
DAV: 3 -0.112206245333E+03 -0.12690E-02 -0.10368E-04 232 0.407E-02 0.347E-02
DAV: 4 -0.112205446858E+03 0.79848E-03 -0.61819E-05 224 0.347E-02 0.986E-03
DAV: 5 -0.112206527528E+03 -0.10807E-02 -0.15309E-05 208 0.166E-02 0.615E-03
DAV: 6 -0.112206532190E+03 -0.46625E-05 -0.21513E-06 176 0.650E-03
253 F= -.11220653E+03 E0= -.11220846E+03 d E =-.716937E-03 mag= 2.0000
curvature: -5.16 expect dE=-0.149E-01 dE for cont linesearch -0.222E-06
trial: gam= 0.76951 g(F)= 0.289E-02 g(S)= 0.000E+00 ort =-0.651E-04 (trialstep = 0.267E+00)
search vector abs. value= 0.611E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112201697197E+03 0.48303E-02 -0.38897E-01 208 0.248E+00 0.131E-01
DAV: 2 -0.112205087236E+03 -0.33900E-02 -0.85240E-03 212 0.312E-01 0.734E-02
DAV: 3 -0.112206798828E+03 -0.17116E-02 -0.18031E-04 228 0.530E-02 0.444E-02
DAV: 4 -0.112205785756E+03 0.10131E-02 -0.10258E-04 232 0.448E-02 0.134E-02
DAV: 5 -0.112207156832E+03 -0.13711E-02 -0.25412E-05 216 0.210E-02 0.820E-03
DAV: 6 -0.112207140849E+03 0.15983E-04 -0.48255E-06 180 0.926E-03 0.448E-03
DAV: 7 -0.112207195555E+03 -0.54707E-04 -0.11429E-06 192 0.453E-03 0.264E-03
DAV: 8 -0.112207206554E+03 -0.10998E-04 -0.42488E-07 196 0.279E-03 0.104E-03
DAV: 9 -0.112207244545E+03 -0.37991E-04 -0.23969E-07 200 0.196E-03 0.449E-04
DAV: 10 -0.112207252164E+03 -0.76194E-05 -0.73309E-08 224 0.999E-04
254 F= -.11220725E+03 E0= -.11220918E+03 d E =-.719974E-03 mag= 2.0000
trial-energy change: -0.000720 1 .order -0.000624 -0.000757 -0.000490
step: 0.3855(harm= 0.7569) dis= 0.00589 next Energy= -112.207370 (dE=-0.837E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112205280001E+03 0.19645E-02 -0.76891E-02 224 0.110E+00 0.581E-02
DAV: 2 -0.112206584818E+03 -0.13048E-02 -0.16828E-03 220 0.139E-01 0.328E-02
DAV: 3 -0.112207303105E+03 -0.71829E-03 -0.36654E-05 232 0.239E-02 0.199E-02
DAV: 4 -0.112206850933E+03 0.45217E-03 -0.19420E-05 192 0.204E-02 0.574E-03
DAV: 5 -0.112207421589E+03 -0.57066E-03 -0.58614E-06 184 0.106E-02 0.356E-03
DAV: 6 -0.112207441201E+03 -0.19612E-04 -0.94916E-07 176 0.442E-03 0.212E-03
DAV: 7 -0.112207441628E+03 -0.42649E-06 -0.34717E-07 184 0.252E-03
255 F= -.11220744E+03 E0= -.11220937E+03 d E =-.909438E-03 mag= 2.0000
curvature: -3.47 expect dE=-0.534E-02 dE for cont linesearch -0.105E-03
ZBRENT: increasing intervall
opt : 0.6228 next Energy= -112.207651 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112202871173E+03 0.45700E-02 -0.30765E-01 208 0.221E+00 0.116E-01
DAV: 2 -0.112205784760E+03 -0.29136E-02 -0.67171E-03 212 0.277E-01 0.654E-02
DAV: 3 -0.112207308348E+03 -0.15236E-02 -0.14319E-04 232 0.472E-02 0.396E-02
DAV: 4 -0.112206401060E+03 0.90729E-03 -0.81038E-05 232 0.400E-02 0.118E-02
DAV: 5 -0.112207608819E+03 -0.12078E-02 -0.20289E-05 224 0.188E-02 0.730E-03
DAV: 6 -0.112207604839E+03 0.39801E-05 -0.36713E-06 172 0.819E-03
256 F= -.11220760E+03 E0= -.11220954E+03 d E =-.107265E-02 mag= 2.0000
curvature: -6.92 expect dE=-0.154E-01 dE for cont linesearch -0.209E-04
trial: gam= 0.57500 g(F)= 0.223E-02 g(S)= 0.000E+00 ort = 0.429E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.229E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112204029665E+03 0.35792E-02 -0.26236E-01 208 0.205E+00 0.113E-01
DAV: 2 -0.112206664793E+03 -0.26351E-02 -0.60480E-03 216 0.268E-01 0.610E-02
DAV: 3 -0.112208056037E+03 -0.13912E-02 -0.13190E-04 240 0.451E-02 0.372E-02
DAV: 4 -0.112207227382E+03 0.82865E-03 -0.62591E-05 216 0.357E-02 0.114E-02
DAV: 5 -0.112208256172E+03 -0.10288E-02 -0.16941E-05 224 0.173E-02 0.619E-03
DAV: 6 -0.112208313440E+03 -0.57268E-04 -0.23379E-06 184 0.721E-03 0.352E-03
DAV: 7 -0.112208320678E+03 -0.72385E-05 -0.88224E-07 200 0.387E-03
257 F= -.11220832E+03 E0= -.11221025E+03 d E =-.715839E-03 mag= 2.0000
trial-energy change: -0.000716 1 .order -0.000634 -0.000837 -0.000430
step: 0.4708(harm= 0.6948) dis= 0.00423 next Energy= -112.208410 (dE=-0.805E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112206993050E+03 0.13204E-02 -0.40489E-02 224 0.805E-01 0.443E-02
DAV: 2 -0.112207905706E+03 -0.91266E-03 -0.93854E-04 240 0.105E-01 0.241E-02
DAV: 3 -0.112208411867E+03 -0.50616E-03 -0.15767E-05 192 0.176E-02 0.147E-02
DAV: 4 -0.112208068860E+03 0.34301E-03 -0.13014E-05 172 0.163E-02 0.433E-03
DAV: 5 -0.112208489937E+03 -0.42108E-03 -0.42519E-06 200 0.892E-03 0.244E-03
DAV: 6 -0.112208491770E+03 -0.18324E-05 -0.68405E-07 184 0.375E-03
258 F= -.11220849E+03 E0= -.11221042E+03 d E =-.886930E-03 mag= 2.0000
curvature: -1.95 expect dE=-0.237E-02 dE for cont linesearch -0.559E-04
ZBRENT: increasing intervall
opt : 0.7362 next Energy= -112.208585 (dE=-0.980E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112205377447E+03 0.31125E-02 -0.16182E-01 208 0.161E+00 0.880E-02
DAV: 2 -0.112207344618E+03 -0.19672E-02 -0.37195E-03 212 0.210E-01 0.481E-02
DAV: 3 -0.112208412771E+03 -0.10682E-02 -0.82368E-05 240 0.357E-02 0.294E-02
DAV: 4 -0.112207761607E+03 0.65116E-03 -0.39272E-05 220 0.285E-02 0.890E-03
DAV: 5 -0.112208551290E+03 -0.78968E-03 -0.10725E-05 208 0.140E-02 0.485E-03
DAV: 6 -0.112208597186E+03 -0.45896E-04 -0.15789E-06 176 0.604E-03 0.280E-03
DAV: 7 -0.112208596769E+03 0.41749E-06 -0.60800E-07 192 0.326E-03
259 F= -.11220860E+03 E0= -.11221053E+03 d E =-.991930E-03 mag= 2.0000
curvature: -3.24 expect dE=-0.963E-02 dE for cont linesearch -0.203E-05
trial: gam= 1.60432 g(F)= 0.297E-02 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.155E+00)
search vector abs. value= 0.616E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112205827594E+03 0.27696E-02 -0.14742E-01 216 0.153E+00 0.811E-02
DAV: 2 -0.112207747115E+03 -0.19195E-02 -0.32722E-03 208 0.195E-01 0.452E-02
DAV: 3 -0.112208800223E+03 -0.10531E-02 -0.66066E-05 232 0.321E-02 0.278E-02
DAV: 4 -0.112208126638E+03 0.67359E-03 -0.39927E-05 228 0.279E-02 0.839E-03
DAV: 5 -0.112208975393E+03 -0.84876E-03 -0.96203E-06 184 0.136E-02 0.474E-03
DAV: 6 -0.112208974626E+03 0.76731E-06 -0.19038E-06 176 0.617E-03
260 F= -.11220897E+03 E0= -.11221091E+03 d E =-.377857E-03 mag= 2.0000
trial-energy change: -0.000378 1 .order -0.000374 -0.000432 -0.000316
step: 0.5792(harm= 0.5792) dis= 0.00895 next Energy= -112.209401 (dE=-0.804E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112199188515E+03 0.97869E-02 -0.10946E+00 208 0.417E+00 0.221E-01
DAV: 2 -0.112205670773E+03 -0.64823E-02 -0.24370E-02 220 0.530E-01 0.124E-01
DAV: 3 -0.112208761165E+03 -0.30904E-02 -0.49246E-04 240 0.871E-02 0.760E-02
DAV: 4 -0.112206961571E+03 0.17996E-02 -0.31022E-04 232 0.768E-02 0.236E-02
DAV: 5 -0.112209337798E+03 -0.23762E-02 -0.74672E-05 240 0.350E-02 0.139E-02
DAV: 6 -0.112209289117E+03 0.48681E-04 -0.11946E-05 176 0.152E-02 0.712E-03
DAV: 7 -0.112209437192E+03 -0.14808E-03 -0.26810E-06 188 0.702E-03 0.416E-03
DAV: 8 -0.112209409328E+03 0.27865E-04 -0.12246E-06 184 0.475E-03 0.162E-03
DAV: 9 -0.112209494656E+03 -0.85329E-04 -0.51995E-07 196 0.299E-03 0.636E-04
DAV: 10 -0.112209497799E+03 -0.31427E-05 -0.14525E-07 184 0.151E-03
261 F= -.11220950E+03 E0= -.11221143E+03 d E =-.901030E-03 mag= 2.0000
curvature: -6.43 expect dE=-0.318E-01 dE for cont linesearch -0.149E-08
trial: gam= 1.37006 g(F)= 0.495E-02 g(S)= 0.000E+00 ort =-0.378E-05 (trialstep = 0.123E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112206467281E+03 0.30274E-02 -0.18063E-01 224 0.169E+00 0.875E-02
DAV: 2 -0.112208644434E+03 -0.21772E-02 -0.39890E-03 220 0.214E-01 0.494E-02
DAV: 3 -0.112209817599E+03 -0.11732E-02 -0.79160E-05 252 0.352E-02 0.302E-02
DAV: 4 -0.112209067418E+03 0.75018E-03 -0.48068E-05 240 0.308E-02 0.894E-03
DAV: 5 -0.112210032958E+03 -0.96554E-03 -0.11613E-05 208 0.147E-02 0.540E-03
DAV: 6 -0.112210018758E+03 0.14201E-04 -0.19800E-06 184 0.655E-03 0.302E-03
DAV: 7 -0.112210046303E+03 -0.27545E-04 -0.61038E-07 192 0.335E-03 0.168E-03
DAV: 8 -0.112210050660E+03 -0.43576E-05 -0.20086E-07 192 0.195E-03
262 F= -.11221005E+03 E0= -.11221198E+03 d E =-.552861E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000553 1 .order -0.000540 -0.000607 -0.000473
step: 0.4909(harm= 0.5553) dis= 0.01103 next Energy= -112.210871 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112197668545E+03 0.12378E-01 -0.16255E+00 208 0.508E+00 0.263E-01
DAV: 2 -0.112206152780E+03 -0.84842E-02 -0.36091E-02 224 0.643E-01 0.149E-01
DAV: 3 -0.112209988190E+03 -0.38354E-02 -0.70783E-04 244 0.106E-01 0.912E-02
DAV: 4 -0.112207757105E+03 0.22311E-02 -0.45748E-04 228 0.941E-02 0.278E-02
DAV: 5 -0.112210797529E+03 -0.30404E-02 -0.10839E-04 240 0.421E-02 0.173E-02
DAV: 6 -0.112210694599E+03 0.10293E-03 -0.18725E-05 196 0.193E-02 0.921E-03
DAV: 7 -0.112210848831E+03 -0.15423E-03 -0.32113E-06 200 0.812E-03 0.561E-03
DAV: 8 -0.112210845020E+03 0.38111E-05 -0.18193E-06 184 0.625E-03
263 F= -.11221085E+03 E0= -.11221278E+03 d E =-.134722E-02 mag= 2.0000
curvature: -6.62 expect dE=-0.202E-01 dE for cont linesearch -0.271E-04
ZBRENT: extrapolating
opt : 0.5730 next Energy= -112.210874 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112208678916E+03 0.21699E-02 -0.80785E-02 240 0.113E+00 0.581E-02
DAV: 2 -0.112210075042E+03 -0.13961E-02 -0.18021E-03 240 0.144E-01 0.333E-02
DAV: 3 -0.112210843880E+03 -0.76884E-03 -0.29981E-05 232 0.232E-02 0.204E-02
DAV: 4 -0.112210329643E+03 0.51424E-03 -0.21555E-05 188 0.211E-02 0.581E-03
DAV: 5 -0.112210972708E+03 -0.64306E-03 -0.61461E-06 184 0.108E-02 0.362E-03
DAV: 6 -0.112210971974E+03 0.73338E-06 -0.90932E-07 188 0.464E-03
264 F= -.11221097E+03 E0= -.11221290E+03 d E =-.147418E-02 mag= 2.0000
curvature: -7.04 expect dE=-0.293E-01 dE for cont linesearch -0.157E-06
trial: gam= 0.92045 g(F)= 0.416E-02 g(S)= 0.000E+00 ort =-0.518E-04 (trialstep = 0.213E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112205349083E+03 0.56236E-02 -0.48409E-01 208 0.277E+00 0.142E-01
DAV: 2 -0.112209333951E+03 -0.39849E-02 -0.10562E-02 224 0.347E-01 0.784E-02
DAV: 3 -0.112211354063E+03 -0.20201E-02 -0.20773E-04 224 0.561E-02 0.479E-02
DAV: 4 -0.112210143184E+03 0.12109E-02 -0.11357E-04 232 0.473E-02 0.146E-02
DAV: 5 -0.112211778344E+03 -0.16352E-02 -0.29621E-05 240 0.221E-02 0.881E-03
DAV: 6 -0.112211726180E+03 0.52165E-04 -0.33855E-06 176 0.848E-03 0.502E-03
DAV: 7 -0.112211796779E+03 -0.70599E-04 -0.12545E-06 200 0.481E-03 0.244E-03
DAV: 8 -0.112211801506E+03 -0.47278E-05 -0.44858E-07 184 0.282E-03
265 F= -.11221180E+03 E0= -.11221373E+03 d E =-.829532E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000830 1 .order -0.000805 -0.000875 -0.000736
step: 0.8511(harm= 1.3342) dis= 0.01803 next Energy= -112.213716 (dE=-0.274E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112188090169E+03 0.23707E-01 -0.43526E+00 208 0.831E+00 0.427E-01
DAV: 2 -0.112205194360E+03 -0.17104E-01 -0.96363E-02 224 0.105E+00 0.237E-01
DAV: 3 -0.112211713670E+03 -0.65193E-02 -0.18926E-03 232 0.170E-01 0.145E-01
DAV: 4 -0.112208142890E+03 0.35708E-02 -0.11141E-03 232 0.146E-01 0.465E-02
DAV: 5 -0.112213252323E+03 -0.51094E-02 -0.27013E-04 240 0.648E-02 0.280E-02
DAV: 6 -0.112213063382E+03 0.18894E-03 -0.48347E-05 228 0.295E-02 0.152E-02
DAV: 7 -0.112213308125E+03 -0.24474E-03 -0.58280E-06 200 0.104E-02 0.897E-03
DAV: 8 -0.112213302548E+03 0.55773E-05 -0.41993E-06 192 0.877E-03
266 F= -.11221330E+03 E0= -.11221524E+03 d E =-.233057E-02 mag= 2.0000
curvature: -14.03 expect dE=-0.697E-01 dE for cont linesearch -0.347E-03
ZBRENT: increasing intervall
opt : 2.1277 next Energy= -112.213028 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112144048885E+03 0.69259E-01 -0.17374E+01 208 0.166E+01 0.868E-01
DAV: 2 -0.112195283271E+03 -0.51234E-01 -0.40194E-01 232 0.213E+00 0.480E-01
DAV: 3 -0.112208792977E+03 -0.13510E-01 -0.80136E-03 232 0.356E-01 0.297E-01
DAV: 4 -0.112201853874E+03 0.69391E-02 -0.52975E-03 232 0.315E-01 0.105E-01
DAV: 5 -0.112212230123E+03 -0.10376E-01 -0.11545E-03 240 0.136E-01 0.619E-02
DAV: 6 -0.112211790552E+03 0.43957E-03 -0.33197E-04 228 0.755E-02 0.304E-02
DAV: 7 -0.112212448178E+03 -0.65763E-03 -0.31412E-05 240 0.243E-02 0.197E-02
DAV: 8 -0.112212218707E+03 0.22947E-03 -0.17937E-05 192 0.180E-02 0.651E-03
DAV: 9 -0.112212759216E+03 -0.54051E-03 -0.67047E-06 196 0.106E-02 0.277E-03
DAV: 10 -0.112212761526E+03 -0.23093E-05 -0.15474E-06 208 0.513E-03
267 F= -.11221276E+03 E0= -.11221469E+03 d E =-.178955E-02 mag= 2.0000
curvature: 11.08 expect dE= 0.306E+00 dE for cont linesearch 0.898E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.3055 next Energy= -112.213671 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178243318E+03 0.34516E-01 -0.72219E+00 208 0.107E+01 0.550E-01
DAV: 2 -0.112203049947E+03 -0.24807E-01 -0.15646E-01 224 0.134E+00 0.304E-01
DAV: 3 -0.112211272447E+03 -0.82225E-02 -0.31783E-03 256 0.214E-01 0.185E-01
DAV: 4 -0.112206891769E+03 0.43807E-02 -0.15384E-03 232 0.173E-01 0.517E-02
DAV: 5 -0.112213385972E+03 -0.64942E-02 -0.43311E-04 248 0.790E-02 0.322E-02
DAV: 6 -0.112213456351E+03 -0.70378E-04 -0.32230E-05 240 0.258E-02 0.196E-02
DAV: 7 -0.112213632378E+03 -0.17603E-03 -0.12281E-05 224 0.146E-02 0.821E-03
DAV: 8 -0.112213747416E+03 -0.11504E-03 -0.44787E-06 200 0.860E-03 0.285E-03
DAV: 9 -0.112213900795E+03 -0.15338E-03 -0.13670E-06 200 0.501E-03 0.127E-03
DAV: 10 -0.112213925547E+03 -0.24753E-04 -0.51047E-07 208 0.257E-03 0.879E-04
DAV: 11 -0.112213954130E+03 -0.28583E-04 -0.39085E-07 208 0.217E-03 0.462E-04
DAV: 12 -0.112213960844E+03 -0.67133E-05 -0.19096E-07 224 0.134E-03
268 F= -.11221396E+03 E0= -.11221589E+03 d E =-.298887E-02 mag= 2.0000
curvature: -4.54 expect dE=-0.453E-01 dE for cont linesearch -0.201E-07
trial: gam= 2.31183 g(F)= 0.998E-02 g(S)= 0.000E+00 ort = 0.217E-04 (trialstep = 0.793E-01)
search vector abs. value= 0.578E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112209165957E+03 0.47882E-02 -0.36465E-01 224 0.241E+00 0.128E-01
DAV: 2 -0.112212585831E+03 -0.34199E-02 -0.80131E-03 232 0.303E-01 0.686E-02
DAV: 3 -0.112214341145E+03 -0.17553E-02 -0.15368E-04 248 0.480E-02 0.418E-02
DAV: 4 -0.112213276295E+03 0.10649E-02 -0.79938E-05 236 0.392E-02 0.131E-02
DAV: 5 -0.112214691451E+03 -0.14152E-02 -0.22920E-05 224 0.190E-02 0.723E-03
DAV: 6 -0.112214632687E+03 0.58765E-04 -0.16627E-06 192 0.591E-03 0.428E-03
DAV: 7 -0.112214717656E+03 -0.84970E-04 -0.10412E-06 208 0.442E-03 0.167E-03
DAV: 8 -0.112214712978E+03 0.46783E-05 -0.28452E-07 204 0.233E-03
269 F= -.11221471E+03 E0= -.11221665E+03 d E =-.752134E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000752 1 .order -0.000741 -0.000795 -0.000687
step: 0.3172(harm= 0.5809) dis= 0.01536 next Energy= -112.216874 (dE=-0.291E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112195092677E+03 0.19625E-01 -0.32799E+00 208 0.722E+00 0.385E-01
DAV: 2 -0.112209241915E+03 -0.14149E-01 -0.72888E-02 220 0.912E-01 0.206E-01
DAV: 3 -0.112214851558E+03 -0.56096E-02 -0.13934E-03 248 0.145E-01 0.126E-01
DAV: 4 -0.112211748567E+03 0.31030E-02 -0.77111E-04 220 0.120E-01 0.411E-02
DAV: 5 -0.112216141435E+03 -0.43929E-02 -0.19928E-04 240 0.544E-02 0.229E-02
DAV: 6 -0.112215961578E+03 0.17986E-03 -0.22044E-05 216 0.201E-02 0.128E-02
DAV: 7 -0.112216232951E+03 -0.27137E-03 -0.44910E-06 208 0.917E-03 0.670E-03
DAV: 8 -0.112216209487E+03 0.23464E-04 -0.28279E-06 208 0.731E-03 0.201E-03
DAV: 9 -0.112216359253E+03 -0.14977E-03 -0.11482E-06 208 0.438E-03 0.109E-03
DAV: 10 -0.112216365993E+03 -0.67397E-05 -0.32618E-07 200 0.215E-03
270 F= -.11221637E+03 E0= -.11221830E+03 d E =-.240515E-02 mag= 2.0000
curvature: -12.11 expect dE=-0.553E-01 dE for cont linesearch -0.410E-03
ZBRENT: increasing intervall
opt : 0.7929 next Energy= -112.216453 (dE=-0.249E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112160434046E+03 0.55925E-01 -0.13094E+01 208 0.144E+01 0.778E-01
DAV: 2 -0.112201198962E+03 -0.40765E-01 -0.30112E-01 232 0.185E+00 0.417E-01
DAV: 3 -0.112212886111E+03 -0.11687E-01 -0.58976E-03 248 0.301E-01 0.256E-01
DAV: 4 -0.112206977278E+03 0.59088E-02 -0.35220E-03 228 0.254E-01 0.897E-02
DAV: 5 -0.112215848702E+03 -0.88714E-02 -0.82461E-04 240 0.111E-01 0.497E-02
DAV: 6 -0.112215471337E+03 0.37736E-03 -0.15984E-04 228 0.521E-02 0.257E-02
DAV: 7 -0.112216123517E+03 -0.65218E-03 -0.16971E-05 216 0.184E-02 0.161E-02
DAV: 8 -0.112215890524E+03 0.23299E-03 -0.13609E-05 196 0.160E-02 0.493E-03
DAV: 9 -0.112216340413E+03 -0.44989E-03 -0.52149E-06 200 0.947E-03 0.220E-03
DAV: 10 -0.112216350951E+03 -0.10538E-04 -0.13213E-06 216 0.463E-03 0.158E-03
DAV: 11 -0.112216386463E+03 -0.35512E-04 -0.10614E-06 200 0.331E-03 0.110E-03
DAV: 12 -0.112216418542E+03 -0.32079E-04 -0.81933E-07 212 0.259E-03 0.722E-04
DAV: 13 -0.112216443662E+03 -0.25120E-04 -0.97055E-07 216 0.267E-03 0.439E-04
DAV: 14 -0.112216447325E+03 -0.36629E-05 -0.46807E-07 216 0.183E-03
271 F= -.11221645E+03 E0= -.11221838E+03 d E =-.248648E-02 mag= 2.0000
curvature: -2.56 expect dE=-0.369E-01 dE for cont linesearch -0.117E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5374 next Energy= -112.216853 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112193798331E+03 0.22645E-01 -0.37847E+00 208 0.775E+00 0.414E-01
DAV: 2 -0.112209322729E+03 -0.15524E-01 -0.82212E-02 224 0.971E-01 0.220E-01
DAV: 3 -0.112215166504E+03 -0.58438E-02 -0.15894E-03 240 0.153E-01 0.134E-01
DAV: 4 -0.112211885118E+03 0.32814E-02 -0.76264E-04 240 0.121E-01 0.398E-02
DAV: 5 -0.112216649650E+03 -0.47645E-02 -0.22749E-04 248 0.565E-02 0.225E-02
DAV: 6 -0.112216532100E+03 0.11755E-03 -0.93540E-06 176 0.146E-02 0.138E-02
DAV: 7 -0.112216794599E+03 -0.26250E-03 -0.11783E-05 208 0.150E-02 0.447E-03
DAV: 8 -0.112216844215E+03 -0.49616E-04 -0.26892E-06 200 0.730E-03 0.279E-03
DAV: 9 -0.112216905880E+03 -0.61664E-04 -0.15101E-06 208 0.575E-03 0.104E-03
DAV: 10 -0.112216940440E+03 -0.34561E-04 -0.46614E-07 216 0.270E-03 0.853E-04
DAV: 11 -0.112216957848E+03 -0.17408E-04 -0.19318E-07 192 0.180E-03 0.549E-04
DAV: 12 -0.112216971195E+03 -0.13347E-04 -0.21289E-07 216 0.145E-03 0.427E-04
DAV: 13 -0.112216979787E+03 -0.85916E-05 -0.12771E-07 200 0.112E-03
272 F= -.11221698E+03 E0= -.11221891E+03 d E =-.301894E-02 mag= 2.0000
curvature: -10.68 expect dE=-0.691E-01 dE for cont linesearch -0.173E-06
trial: gam= 0.49373 g(F)= 0.647E-02 g(S)= 0.000E+00 ort = 0.968E-04 (trialstep = 0.171E+00)
search vector abs. value= 0.147E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112211777626E+03 0.51936E-02 -0.40150E-01 224 0.253E+00 0.135E-01
DAV: 2 -0.112215574874E+03 -0.37972E-02 -0.90470E-03 232 0.322E-01 0.753E-02
DAV: 3 -0.112217546352E+03 -0.19715E-02 -0.15190E-04 236 0.511E-02 0.463E-02
DAV: 4 -0.112216383119E+03 0.11632E-02 -0.97169E-05 240 0.424E-02 0.159E-02
DAV: 5 -0.112217904711E+03 -0.15216E-02 -0.24885E-05 224 0.207E-02 0.776E-03
DAV: 6 -0.112217821943E+03 0.82767E-04 -0.32463E-06 192 0.773E-03 0.432E-03
DAV: 7 -0.112217937302E+03 -0.11536E-03 -0.91398E-07 200 0.413E-03 0.228E-03
DAV: 8 -0.112217933208E+03 0.40945E-05 -0.40986E-07 208 0.283E-03
273 F= -.11221793E+03 E0= -.11221987E+03 d E =-.953421E-03 mag= 2.0000
trial-energy change: -0.000953 1 .order -0.000943 -0.001114 -0.000771
step: 0.5556(harm= 0.5556) dis= 0.01287 next Energy= -112.218791 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112202523319E+03 0.15414E-01 -0.20339E+00 208 0.570E+00 0.304E-01
DAV: 2 -0.112213071077E+03 -0.10548E-01 -0.45954E-02 232 0.726E-01 0.170E-01
DAV: 3 -0.112217759939E+03 -0.46889E-02 -0.90615E-04 232 0.119E-01 0.105E-01
DAV: 4 -0.112215200092E+03 0.25598E-02 -0.51581E-04 220 0.978E-02 0.354E-02
DAV: 5 -0.112218706241E+03 -0.35061E-02 -0.13033E-04 248 0.455E-02 0.183E-02
DAV: 6 -0.112218484314E+03 0.22193E-03 -0.19521E-05 208 0.181E-02 0.954E-03
DAV: 7 -0.112218807258E+03 -0.32294E-03 -0.30096E-06 208 0.823E-03 0.557E-03
DAV: 8 -0.112218753047E+03 0.54211E-04 -0.21282E-06 192 0.634E-03 0.196E-03
DAV: 9 -0.112218867775E+03 -0.11473E-03 -0.70521E-07 208 0.369E-03 0.846E-04
DAV: 10 -0.112218870009E+03 -0.22346E-05 -0.26604E-07 200 0.225E-03
274 F= -.11221887E+03 E0= -.11222080E+03 d E =-.189022E-02 mag= 2.0000
curvature: -6.28 expect dE=-0.590E-01 dE for cont linesearch -0.676E-06
trial: gam= 1.45448 g(F)= 0.939E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.114E+00)
search vector abs. value= 0.321E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112213808177E+03 0.50596E-02 -0.36269E-01 216 0.240E+00 0.127E-01
DAV: 2 -0.112217496258E+03 -0.36881E-02 -0.81386E-03 224 0.304E-01 0.726E-02
DAV: 3 -0.112219439797E+03 -0.19435E-02 -0.16695E-04 224 0.503E-02 0.446E-02
DAV: 4 -0.112218346710E+03 0.10931E-02 -0.91856E-05 228 0.411E-02 0.150E-02
DAV: 5 -0.112219811918E+03 -0.14652E-02 -0.21120E-05 208 0.195E-02 0.760E-03
DAV: 6 -0.112219735703E+03 0.76216E-04 -0.36105E-06 184 0.786E-03 0.407E-03
DAV: 7 -0.112219835161E+03 -0.99458E-04 -0.10962E-06 176 0.445E-03 0.210E-03
DAV: 8 -0.112219826265E+03 0.88959E-05 -0.42173E-07 192 0.286E-03
275 F= -.11221983E+03 E0= -.11222176E+03 d E =-.956255E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000956 1 .order -0.000945 -0.001049 -0.000841
step: 0.4555(harm= 0.5743) dis= 0.01579 next Energy= -112.221515 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112198694295E+03 0.21141E-01 -0.32635E+00 208 0.721E+00 0.383E-01
DAV: 2 -0.112213668479E+03 -0.14974E-01 -0.74127E-02 228 0.917E-01 0.219E-01
DAV: 3 -0.112219906322E+03 -0.62378E-02 -0.15345E-03 232 0.153E-01 0.134E-01
DAV: 4 -0.112216872767E+03 0.30336E-02 -0.89349E-04 228 0.127E-01 0.466E-02
DAV: 5 -0.112221370131E+03 -0.44974E-02 -0.19875E-04 248 0.561E-02 0.243E-02
DAV: 6 -0.112221016860E+03 0.35327E-03 -0.37286E-05 224 0.234E-02 0.126E-02
DAV: 7 -0.112221471694E+03 -0.45483E-03 -0.41742E-06 184 0.104E-02 0.745E-03
DAV: 8 -0.112221414165E+03 0.57529E-04 -0.38267E-06 192 0.871E-03 0.275E-03
DAV: 9 -0.112221573448E+03 -0.15928E-03 -0.12886E-06 208 0.500E-03 0.129E-03
DAV: 10 -0.112221578650E+03 -0.52026E-05 -0.52780E-07 192 0.315E-03
276 F= -.11222158E+03 E0= -.11222351E+03 d E =-.270864E-02 mag= 2.0000
curvature: -9.34 expect dE=-0.387E-01 dE for cont linesearch -0.131E-03
ZBRENT: extrapolating
opt : 0.5928 next Energy= -112.221724 (dE=-0.285E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112214244185E+03 0.73293E-02 -0.52800E-01 216 0.290E+00 0.154E-01
DAV: 2 -0.112218850774E+03 -0.46066E-02 -0.11863E-02 224 0.367E-01 0.877E-02
DAV: 3 -0.112221228255E+03 -0.23775E-02 -0.24414E-04 224 0.610E-02 0.539E-02
DAV: 4 -0.112219947248E+03 0.12810E-02 -0.13495E-04 220 0.499E-02 0.182E-02
DAV: 5 -0.112221721447E+03 -0.17742E-02 -0.33668E-05 232 0.237E-02 0.955E-03
DAV: 6 -0.112221600716E+03 0.12073E-03 -0.43183E-06 176 0.874E-03 0.507E-03
DAV: 7 -0.112221762859E+03 -0.16214E-03 -0.12767E-06 176 0.531E-03 0.256E-03
DAV: 8 -0.112221746820E+03 0.16039E-04 -0.60671E-07 184 0.342E-03 0.899E-04
DAV: 9 -0.112221798049E+03 -0.51229E-04 -0.25276E-07 216 0.206E-03 0.454E-04
DAV: 10 -0.112221801313E+03 -0.32640E-05 -0.87895E-08 192 0.114E-03
277 F= -.11222180E+03 E0= -.11222373E+03 d E =-.293130E-02 mag= 2.0000
curvature: -10.40 expect dE=-0.629E-01 dE for cont linesearch -0.151E-06
trial: gam= 0.61967 g(F)= 0.604E-02 g(S)= 0.000E+00 ort = 0.683E-04 (trialstep = 0.210E+00)
search vector abs. value= 0.129E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112215614726E+03 0.61833E-02 -0.49223E-01 216 0.280E+00 0.149E-01
DAV: 2 -0.112220046091E+03 -0.44314E-02 -0.11119E-02 224 0.356E-01 0.844E-02
DAV: 3 -0.112222330141E+03 -0.22840E-02 -0.24514E-04 232 0.599E-02 0.517E-02
DAV: 4 -0.112221136045E+03 0.11941E-02 -0.11634E-04 232 0.470E-02 0.173E-02
DAV: 5 -0.112222804172E+03 -0.16681E-02 -0.29010E-05 248 0.223E-02 0.896E-03
DAV: 6 -0.112222730807E+03 0.73365E-04 -0.36492E-06 168 0.866E-03 0.491E-03
DAV: 7 -0.112222846737E+03 -0.11593E-03 -0.11562E-06 184 0.481E-03 0.248E-03
DAV: 8 -0.112222828176E+03 0.18561E-04 -0.50456E-07 184 0.308E-03 0.865E-04
DAV: 9 -0.112222883870E+03 -0.55694E-04 -0.22623E-07 208 0.199E-03 0.413E-04
DAV: 10 -0.112222885160E+03 -0.12902E-05 -0.69587E-08 192 0.104E-03
278 F= -.11222289E+03 E0= -.11222482E+03 d E =-.108385E-02 mag= 2.0000
trial-energy change: -0.001084 1 .order -0.001042 -0.001276 -0.000807
step: 0.3897(harm= 0.5704) dis= 0.00816 next Energy= -112.223259 (dE=-0.146E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112217335102E+03 0.55488E-02 -0.36315E-01 216 0.241E+00 0.128E-01
DAV: 2 -0.112221036790E+03 -0.37017E-02 -0.82046E-03 220 0.306E-01 0.725E-02
DAV: 3 -0.112222976319E+03 -0.19395E-02 -0.18087E-04 232 0.517E-02 0.445E-02
DAV: 4 -0.112221949846E+03 0.10265E-02 -0.85836E-05 232 0.404E-02 0.149E-02
DAV: 5 -0.112223375115E+03 -0.14253E-02 -0.20878E-05 224 0.194E-02 0.756E-03
DAV: 6 -0.112223332594E+03 0.42522E-04 -0.32113E-06 184 0.803E-03 0.418E-03
DAV: 7 -0.112223401653E+03 -0.69059E-04 -0.97404E-07 172 0.428E-03 0.218E-03
DAV: 8 -0.112223390617E+03 0.11036E-04 -0.38748E-07 184 0.269E-03 0.822E-04
DAV: 9 -0.112223441502E+03 -0.50885E-04 -0.18257E-07 216 0.182E-03 0.353E-04
DAV: 10 -0.112223439619E+03 0.18830E-05 -0.51682E-08 200 0.900E-04
279 F= -.11222344E+03 E0= -.11222537E+03 d E =-.163831E-02 mag= 2.0000
curvature: -4.54 expect dE=-0.110E-01 dE for cont linesearch -0.142E-03
ZBRENT: increasing intervall
opt : 0.7499 next Energy= -112.223503 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112209736930E+03 0.13705E-01 -0.14523E+00 208 0.482E+00 0.257E-01
DAV: 2 -0.112218400361E+03 -0.86634E-02 -0.32988E-02 224 0.613E-01 0.145E-01
DAV: 3 -0.112222446611E+03 -0.40463E-02 -0.72276E-04 236 0.103E-01 0.891E-02
DAV: 4 -0.112220471521E+03 0.19751E-02 -0.35669E-04 232 0.819E-02 0.303E-02
DAV: 5 -0.112223386366E+03 -0.29148E-02 -0.85971E-05 248 0.379E-02 0.157E-02
DAV: 6 -0.112223244063E+03 0.14230E-03 -0.12524E-05 176 0.158E-02 0.849E-03
DAV: 7 -0.112223466601E+03 -0.22254E-03 -0.33402E-06 184 0.816E-03 0.455E-03
DAV: 8 -0.112223414679E+03 0.51922E-04 -0.15449E-06 192 0.540E-03 0.154E-03
DAV: 9 -0.112223527579E+03 -0.11290E-03 -0.64611E-07 204 0.336E-03 0.710E-04
DAV: 10 -0.112223529727E+03 -0.21478E-05 -0.19307E-07 192 0.178E-03
280 F= -.11222353E+03 E0= -.11222546E+03 d E =-.172841E-02 mag= 2.0000
curvature: -2.04 expect dE=-0.149E-01 dE for cont linesearch -0.369E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5944 next Energy= -112.223649 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112218530866E+03 0.49967E-02 -0.27101E-01 224 0.208E+00 0.111E-01
DAV: 2 -0.112221643683E+03 -0.31128E-02 -0.61084E-03 232 0.264E-01 0.626E-02
DAV: 3 -0.112223287613E+03 -0.16439E-02 -0.11088E-04 240 0.423E-02 0.383E-02
DAV: 4 -0.112222378926E+03 0.90869E-03 -0.59917E-05 220 0.334E-02 0.134E-02
DAV: 5 -0.112223622293E+03 -0.12434E-02 -0.15276E-05 208 0.164E-02 0.631E-03
DAV: 6 -0.112223588455E+03 0.33838E-04 -0.22001E-06 176 0.660E-03 0.374E-03
DAV: 7 -0.112223635886E+03 -0.47431E-04 -0.80415E-07 200 0.375E-03 0.184E-03
DAV: 8 -0.112223645984E+03 -0.10098E-04 -0.26069E-07 192 0.226E-03 0.778E-04
DAV: 9 -0.112223672924E+03 -0.26940E-04 -0.13275E-07 224 0.150E-03 0.283E-04
DAV: 10 -0.112223672672E+03 0.25237E-06 -0.30521E-08 216 0.725E-04
281 F= -.11222367E+03 E0= -.11222561E+03 d E =-.187136E-02 mag= 2.0000
curvature: -6.57 expect dE=-0.278E-01 dE for cont linesearch -0.119E-06
trial: gam= 0.74000 g(F)= 0.423E-02 g(S)= 0.000E+00 ort = 0.484E-04 (trialstep = 0.287E+00)
search vector abs. value= 0.751E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112217089403E+03 0.65835E-02 -0.56106E-01 220 0.300E+00 0.164E-01
DAV: 2 -0.112221687973E+03 -0.45986E-02 -0.12595E-02 224 0.382E-01 0.895E-02
DAV: 3 -0.112224016485E+03 -0.23285E-02 -0.28514E-04 240 0.649E-02 0.544E-02
DAV: 4 -0.112222859848E+03 0.11566E-02 -0.12288E-04 232 0.489E-02 0.186E-02
DAV: 5 -0.112224525570E+03 -0.16657E-02 -0.34950E-05 252 0.237E-02 0.967E-03
DAV: 6 -0.112224494098E+03 0.31472E-04 -0.37365E-06 192 0.904E-03 0.571E-03
DAV: 7 -0.112224556286E+03 -0.62187E-04 -0.16166E-06 200 0.560E-03 0.269E-03
DAV: 8 -0.112224545042E+03 0.11244E-04 -0.64904E-07 200 0.350E-03 0.111E-03
DAV: 9 -0.112224601090E+03 -0.56048E-04 -0.31169E-07 216 0.249E-03 0.488E-04
DAV: 10 -0.112224603376E+03 -0.22861E-05 -0.10195E-07 200 0.127E-03
282 F= -.11222460E+03 E0= -.11222654E+03 d E =-.930705E-03 mag= 2.0000
trial-energy change: -0.000931 1 .order -0.000939 -0.001223 -0.000655
step: 0.6179(harm= 0.6179) dis= 0.00950 next Energy= -112.224991 (dE=-0.132E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112216085535E+03 0.85156E-02 -0.74941E-01 216 0.346E+00 0.190E-01
DAV: 2 -0.112221556455E+03 -0.54709E-02 -0.16848E-02 220 0.441E-01 0.103E-01
DAV: 3 -0.112224253797E+03 -0.26973E-02 -0.38252E-04 220 0.752E-02 0.629E-02
DAV: 4 -0.112222920478E+03 0.13333E-02 -0.16503E-04 220 0.565E-02 0.217E-02
DAV: 5 -0.112224857366E+03 -0.19369E-02 -0.46413E-05 248 0.271E-02 0.112E-02
DAV: 6 -0.112224811753E+03 0.45613E-04 -0.51312E-06 184 0.105E-02 0.657E-03
DAV: 7 -0.112224895947E+03 -0.84194E-04 -0.20923E-06 180 0.634E-03 0.315E-03
DAV: 8 -0.112224877402E+03 0.18545E-04 -0.87150E-07 192 0.404E-03 0.126E-03
DAV: 9 -0.112224947171E+03 -0.69769E-04 -0.41147E-07 204 0.281E-03 0.582E-04
DAV: 10 -0.112224950922E+03 -0.37513E-05 -0.13464E-07 192 0.142E-03
283 F= -.11222495E+03 E0= -.11222688E+03 d E =-.127825E-02 mag= 2.0000
curvature: -5.44 expect dE=-0.186E-01 dE for cont linesearch -0.216E-06
trial: gam= 0.81382 g(F)= 0.342E-02 g(S)= 0.000E+00 ort = 0.546E-04 (trialstep = 0.353E+00)
search vector abs. value= 0.533E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112218360117E+03 0.65871E-02 -0.62463E-01 216 0.316E+00 0.175E-01
DAV: 2 -0.112223025398E+03 -0.46653E-02 -0.14342E-02 224 0.408E-01 0.952E-02
DAV: 3 -0.112225343515E+03 -0.23181E-02 -0.31401E-04 248 0.717E-02 0.586E-02
DAV: 4 -0.112224072341E+03 0.12712E-02 -0.21772E-04 220 0.653E-02 0.234E-02
DAV: 5 -0.112225791413E+03 -0.17191E-02 -0.44802E-05 240 0.290E-02 0.136E-02
DAV: 6 -0.112225736810E+03 0.54603E-04 -0.20887E-05 216 0.197E-02 0.604E-03
DAV: 7 -0.112225825998E+03 -0.89187E-04 -0.22754E-06 216 0.628E-03 0.386E-03
DAV: 8 -0.112225809277E+03 0.16721E-04 -0.87080E-07 172 0.413E-03 0.146E-03
DAV: 9 -0.112225887479E+03 -0.78202E-04 -0.42164E-07 200 0.276E-03 0.521E-04
DAV: 10 -0.112225886968E+03 0.51035E-06 -0.10402E-07 216 0.128E-03
284 F= -.11222589E+03 E0= -.11222782E+03 d E =-.936046E-03 mag= 2.0000
trial-energy change: -0.000936 1 .order -0.000996 -0.001222 -0.000769
step: 0.9510(harm= 0.9510) dis= 0.01215 next Energy= -112.226598 (dE=-0.165E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112212118148E+03 0.13769E-01 -0.17937E+00 208 0.536E+00 0.297E-01
DAV: 2 -0.112221299345E+03 -0.91812E-02 -0.41459E-02 228 0.692E-01 0.162E-01
DAV: 3 -0.112225355222E+03 -0.40559E-02 -0.90787E-04 240 0.122E-01 0.997E-02
DAV: 4 -0.112223219435E+03 0.21358E-02 -0.63961E-04 220 0.111E-01 0.403E-02
DAV: 5 -0.112226180266E+03 -0.29608E-02 -0.12732E-04 240 0.481E-02 0.232E-02
DAV: 6 -0.112226087834E+03 0.92432E-04 -0.64722E-05 228 0.341E-02 0.102E-02
DAV: 7 -0.112226267448E+03 -0.17961E-03 -0.60258E-06 216 0.105E-02 0.663E-03
DAV: 8 -0.112226214578E+03 0.52870E-04 -0.27952E-06 180 0.716E-03 0.247E-03
DAV: 9 -0.112226372712E+03 -0.15813E-03 -0.10710E-06 192 0.445E-03 0.929E-04
DAV: 10 -0.112226370148E+03 0.25638E-05 -0.28164E-07 208 0.208E-03
285 F= -.11222637E+03 E0= -.11222830E+03 d E =-.141923E-02 mag= 2.0000
curvature: -7.31 expect dE=-0.350E-01 dE for cont linesearch -0.172E-05
trial: gam= 1.43332 g(F)= 0.478E-02 g(S)= 0.000E+00 ort =-0.112E-03 (trialstep = 0.221E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112220578131E+03 0.57946E-02 -0.52110E-01 208 0.289E+00 0.157E-01
DAV: 2 -0.112224633095E+03 -0.40550E-02 -0.11962E-02 228 0.374E-01 0.875E-02
DAV: 3 -0.112226642594E+03 -0.20095E-02 -0.26159E-04 232 0.652E-02 0.541E-02
DAV: 4 -0.112225422533E+03 0.12201E-02 -0.18984E-04 228 0.616E-02 0.206E-02
DAV: 5 -0.112227031193E+03 -0.16087E-02 -0.40360E-05 240 0.270E-02 0.124E-02
DAV: 6 -0.112226951123E+03 0.80070E-04 -0.15675E-05 228 0.163E-02 0.562E-03
DAV: 7 -0.112227036992E+03 -0.85869E-04 -0.16271E-06 208 0.551E-03 0.351E-03
DAV: 8 -0.112227024769E+03 0.12223E-04 -0.90320E-07 184 0.419E-03 0.123E-03
DAV: 9 -0.112227097186E+03 -0.72417E-04 -0.33348E-07 200 0.249E-03 0.534E-04
DAV: 10 -0.112227093668E+03 0.35178E-05 -0.84947E-08 200 0.114E-03
286 F= -.11222709E+03 E0= -.11222903E+03 d E =-.723520E-03 mag= 2.0000
trial-energy change: -0.000724 1 .order -0.000762 -0.001022 -0.000503
step: 0.4348(harm= 0.4348) dis= 0.00828 next Energy= -112.227376 (dE=-0.101E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112221015335E+03 0.60819E-02 -0.48810E-01 208 0.280E+00 0.152E-01
DAV: 2 -0.112224910140E+03 -0.38948E-02 -0.11212E-02 224 0.362E-01 0.847E-02
DAV: 3 -0.112226843238E+03 -0.19331E-02 -0.24527E-04 232 0.632E-02 0.524E-02
DAV: 4 -0.112225667218E+03 0.11760E-02 -0.17776E-04 224 0.596E-02 0.200E-02
DAV: 5 -0.112227219599E+03 -0.15524E-02 -0.37650E-05 248 0.261E-02 0.120E-02
DAV: 6 -0.112227143552E+03 0.76047E-04 -0.14421E-05 208 0.158E-02 0.542E-03
DAV: 7 -0.112227232746E+03 -0.89194E-04 -0.17271E-06 212 0.560E-03 0.335E-03
DAV: 8 -0.112227204521E+03 0.28225E-04 -0.81748E-07 176 0.402E-03 0.122E-03
DAV: 9 -0.112227280967E+03 -0.76446E-04 -0.33006E-07 200 0.248E-03 0.518E-04
DAV: 10 -0.112227278450E+03 0.25175E-05 -0.79067E-08 208 0.112E-03
287 F= -.11222728E+03 E0= -.11222921E+03 d E =-.908301E-03 mag= 2.0000
curvature: -5.35 expect dE=-0.191E-01 dE for cont linesearch -0.134E-06
trial: gam= 0.64142 g(F)= 0.357E-02 g(S)= 0.000E+00 ort =-0.533E-04 (trialstep = 0.264E+00)
search vector abs. value= 0.504E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112223290617E+03 0.39904E-02 -0.31160E-01 208 0.223E+00 0.125E-01
DAV: 2 -0.112226168829E+03 -0.28782E-02 -0.70893E-03 220 0.289E-01 0.703E-02
DAV: 3 -0.112227578873E+03 -0.14100E-02 -0.15964E-04 232 0.525E-02 0.424E-02
DAV: 4 -0.112226755289E+03 0.82358E-03 -0.10634E-04 240 0.472E-02 0.139E-02
DAV: 5 -0.112227882449E+03 -0.11272E-02 -0.24430E-05 224 0.206E-02 0.864E-03
DAV: 6 -0.112227873690E+03 0.87591E-05 -0.46870E-06 200 0.936E-03
288 F= -.11222787E+03 E0= -.11222981E+03 d E =-.595240E-03 mag= 2.0000
trial-energy change: -0.000595 1 .order -0.000717 -0.000933 -0.000501
step: 0.5701(harm= 0.5701) dis= 0.00791 next Energy= -112.228287 (dE=-0.101E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112222585968E+03 0.52965E-02 -0.42059E-01 208 0.259E+00 0.147E-01
DAV: 2 -0.112226066326E+03 -0.34804E-02 -0.96240E-03 212 0.337E-01 0.815E-02
DAV: 3 -0.112227713933E+03 -0.16476E-02 -0.21297E-04 232 0.610E-02 0.492E-02
DAV: 4 -0.112226776705E+03 0.93723E-03 -0.14292E-04 216 0.547E-02 0.164E-02
DAV: 5 -0.112228099483E+03 -0.13228E-02 -0.33233E-05 232 0.239E-02 0.102E-02
DAV: 6 -0.112228082031E+03 0.17451E-04 -0.64462E-06 200 0.109E-02 0.533E-03
DAV: 7 -0.112228143813E+03 -0.61782E-04 -0.16975E-06 188 0.564E-03 0.298E-03
DAV: 8 -0.112228130560E+03 0.13254E-04 -0.82404E-07 192 0.400E-03 0.115E-03
DAV: 9 -0.112228186016E+03 -0.55456E-04 -0.33397E-07 200 0.246E-03 0.504E-04
DAV: 10 -0.112228186845E+03 -0.82935E-06 -0.10681E-07 200 0.124E-03
289 F= -.11222819E+03 E0= -.11223012E+03 d E =-.908396E-03 mag= 2.0000
curvature: -4.06 expect dE=-0.137E-01 dE for cont linesearch -0.397E-07
trial: gam= 0.95553 g(F)= 0.338E-02 g(S)= 0.000E+00 ort =-0.222E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.493E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112223431291E+03 0.47547E-02 -0.43068E-01 208 0.262E+00 0.143E-01
DAV: 2 -0.112226857014E+03 -0.34257E-02 -0.96933E-03 228 0.340E-01 0.845E-02
DAV: 3 -0.112228487671E+03 -0.16307E-02 -0.23256E-04 244 0.607E-02 0.507E-02
DAV: 4 -0.112227576900E+03 0.91077E-03 -0.10741E-04 216 0.473E-02 0.150E-02
DAV: 5 -0.112228761066E+03 -0.11842E-02 -0.28786E-05 228 0.216E-02 0.854E-03
DAV: 6 -0.112228876595E+03 -0.11553E-03 -0.31649E-06 208 0.791E-03 0.483E-03
DAV: 7 -0.112228893179E+03 -0.16585E-04 -0.11280E-06 192 0.451E-03 0.256E-03
DAV: 8 -0.112228905381E+03 -0.12201E-04 -0.55057E-07 192 0.322E-03 0.104E-03
DAV: 9 -0.112228952685E+03 -0.47304E-04 -0.28257E-07 208 0.238E-03 0.486E-04
DAV: 10 -0.112228949844E+03 0.28408E-05 -0.85082E-08 200 0.119E-03
290 F= -.11222895E+03 E0= -.11223088E+03 d E =-.762999E-03 mag= 2.0000
trial-energy change: -0.000763 1 .order -0.000827 -0.001093 -0.000562
step: 0.6688(harm= 0.6688) dis= 0.01006 next Energy= -112.229311 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112223289890E+03 0.56628E-02 -0.48183E-01 208 0.277E+00 0.151E-01
DAV: 2 -0.112226961187E+03 -0.36713E-02 -0.10851E-02 232 0.359E-01 0.894E-02
DAV: 3 -0.112228695342E+03 -0.17342E-02 -0.26090E-04 232 0.643E-02 0.538E-02
DAV: 4 -0.112227726031E+03 0.96931E-03 -0.12115E-04 224 0.502E-02 0.160E-02
DAV: 5 -0.112228980693E+03 -0.12547E-02 -0.32673E-05 232 0.228E-02 0.911E-03
DAV: 6 -0.112229095161E+03 -0.11447E-03 -0.34380E-06 192 0.826E-03 0.514E-03
DAV: 7 -0.112229117310E+03 -0.22149E-04 -0.11688E-06 184 0.461E-03 0.273E-03
DAV: 8 -0.112229129349E+03 -0.12038E-04 -0.62825E-07 192 0.341E-03 0.109E-03
DAV: 9 -0.112229178834E+03 -0.49485E-04 -0.30553E-07 200 0.248E-03 0.526E-04
DAV: 10 -0.112229175881E+03 0.29529E-05 -0.99400E-08 200 0.128E-03
291 F= -.11222918E+03 E0= -.11223111E+03 d E =-.989036E-03 mag= 2.0000
curvature: -4.91 expect dE=-0.133E-01 dE for cont linesearch -0.130E-06
trial: gam= 0.83555 g(F)= 0.272E-02 g(S)= 0.000E+00 ort =-0.362E-04 (trialstep = 0.394E+00)
search vector abs. value= 0.371E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112224386021E+03 0.47928E-02 -0.44446E-01 208 0.266E+00 0.150E-01
DAV: 2 -0.112227758999E+03 -0.33730E-02 -0.98011E-03 224 0.342E-01 0.870E-02
DAV: 3 -0.112229339563E+03 -0.15806E-02 -0.24520E-04 232 0.627E-02 0.522E-02
DAV: 4 -0.112228416825E+03 0.92274E-03 -0.15549E-04 212 0.535E-02 0.183E-02
DAV: 5 -0.112229715085E+03 -0.12983E-02 -0.29605E-05 224 0.244E-02 0.103E-02
DAV: 6 -0.112229685330E+03 0.29755E-04 -0.17219E-05 200 0.173E-02 0.511E-03
DAV: 7 -0.112229740210E+03 -0.54880E-04 -0.22164E-06 216 0.680E-03 0.340E-03
DAV: 8 -0.112229743706E+03 -0.34959E-05 -0.13867E-06 180 0.536E-03
292 F= -.11222974E+03 E0= -.11223168E+03 d E =-.567825E-03 mag= 2.0000
trial-energy change: -0.000568 1 .order -0.000683 -0.001058 -0.000308
step: 0.5557(harm= 0.5557) dis= 0.00723 next Energy= -112.229923 (dE=-0.747E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112227875856E+03 0.18644E-02 -0.75179E-02 208 0.109E+00 0.621E-02
DAV: 2 -0.112229071593E+03 -0.11957E-02 -0.16625E-03 224 0.141E-01 0.357E-02
DAV: 3 -0.112229681033E+03 -0.60944E-03 -0.41668E-05 232 0.259E-02 0.214E-02
DAV: 4 -0.112229296786E+03 0.38425E-03 -0.25984E-05 212 0.224E-02 0.734E-03
DAV: 5 -0.112229812395E+03 -0.51561E-03 -0.52664E-06 168 0.108E-02 0.420E-03
DAV: 6 -0.112229807481E+03 0.49133E-05 -0.30044E-06 192 0.758E-03
293 F= -.11222981E+03 E0= -.11223174E+03 d E =-.631600E-03 mag= 2.0000
curvature: -3.83 expect dE=-0.103E-01 dE for cont linesearch -0.227E-08
trial: gam= 0.96216 g(F)= 0.268E-02 g(S)= 0.000E+00 ort =-0.468E-05 (trialstep = 0.426E+00)
search vector abs. value= 0.370E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112224893528E+03 0.49189E-02 -0.51561E-01 208 0.286E+00 0.158E-01
DAV: 2 -0.112228456375E+03 -0.35628E-02 -0.11389E-02 224 0.367E-01 0.932E-02
DAV: 3 -0.112230043507E+03 -0.15871E-02 -0.29487E-04 260 0.701E-02 0.552E-02
DAV: 4 -0.112229162482E+03 0.88103E-03 -0.17114E-04 232 0.558E-02 0.186E-02
DAV: 5 -0.112230420397E+03 -0.12579E-02 -0.30896E-05 216 0.258E-02 0.104E-02
DAV: 6 -0.112230419996E+03 0.40100E-06 -0.22782E-05 224 0.188E-02
294 F= -.11223042E+03 E0= -.11223235E+03 d E =-.612514E-03 mag= 2.0000
trial-energy change: -0.000613 1 .order -0.000772 -0.001140 -0.000403
step: 0.6592(harm= 0.6592) dis= 0.00771 next Energy= -112.230690 (dE=-0.882E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112227769004E+03 0.26514E-02 -0.15418E-01 224 0.157E+00 0.874E-02
DAV: 2 -0.112229522676E+03 -0.17537E-02 -0.33914E-03 212 0.200E-01 0.505E-02
DAV: 3 -0.112230346553E+03 -0.82388E-03 -0.86224E-05 240 0.378E-02 0.296E-02
DAV: 4 -0.112229887352E+03 0.45920E-03 -0.42666E-05 216 0.279E-02 0.961E-03
DAV: 5 -0.112230551540E+03 -0.66419E-03 -0.80606E-06 184 0.134E-02 0.516E-03
DAV: 6 -0.112230579650E+03 -0.28110E-04 -0.49195E-06 200 0.921E-03 0.262E-03
DAV: 7 -0.112230606656E+03 -0.27006E-04 -0.70759E-07 200 0.390E-03 0.185E-03
DAV: 8 -0.112230598497E+03 0.81586E-05 -0.61176E-07 200 0.375E-03
295 F= -.11223060E+03 E0= -.11223253E+03 d E =-.791016E-03 mag= 2.0000
curvature: -4.56 expect dE=-0.136E-01 dE for cont linesearch -0.180E-06
trial: gam= 1.15289 g(F)= 0.299E-02 g(S)= 0.000E+00 ort =-0.382E-04 (trialstep = 0.336E+00)
search vector abs. value= 0.521E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112226296874E+03 0.43098E-02 -0.46648E-01 208 0.272E+00 0.150E-01
DAV: 2 -0.112229447955E+03 -0.31511E-02 -0.10040E-02 216 0.345E-01 0.857E-02
DAV: 3 -0.112230822417E+03 -0.13745E-02 -0.23458E-04 240 0.617E-02 0.507E-02
DAV: 4 -0.112229997034E+03 0.82538E-03 -0.12958E-04 232 0.508E-02 0.146E-02
DAV: 5 -0.112231192423E+03 -0.11954E-02 -0.29815E-05 216 0.226E-02 0.893E-03
DAV: 6 -0.112231221777E+03 -0.29355E-04 -0.54607E-06 188 0.970E-03 0.449E-03
DAV: 7 -0.112231269027E+03 -0.47250E-04 -0.11726E-06 196 0.464E-03 0.244E-03
DAV: 8 -0.112231271288E+03 -0.22605E-05 -0.52807E-07 200 0.325E-03
296 F= -.11223127E+03 E0= -.11223320E+03 d E =-.672790E-03 mag= 2.0000
trial-energy change: -0.000673 1 .order -0.000722 -0.000990 -0.000453
step: 0.6194(harm= 0.6194) dis= 0.00755 next Energy= -112.231512 (dE=-0.913E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112227369527E+03 0.38995E-02 -0.33237E-01 208 0.230E+00 0.126E-01
DAV: 2 -0.112229918916E+03 -0.25494E-02 -0.71473E-03 216 0.292E-01 0.723E-02
DAV: 3 -0.112231065900E+03 -0.11470E-02 -0.16751E-04 240 0.522E-02 0.428E-02
DAV: 4 -0.112230366620E+03 0.69928E-03 -0.92124E-05 232 0.429E-02 0.122E-02
DAV: 5 -0.112231364405E+03 -0.99778E-03 -0.20527E-05 184 0.192E-02 0.740E-03
DAV: 6 -0.112231405873E+03 -0.41468E-04 -0.44404E-06 188 0.877E-03 0.373E-03
DAV: 7 -0.112231426484E+03 -0.20612E-04 -0.11087E-06 184 0.426E-03 0.203E-03
DAV: 8 -0.112231431850E+03 -0.53656E-05 -0.38686E-07 192 0.281E-03
297 F= -.11223143E+03 E0= -.11223336E+03 d E =-.833353E-03 mag= 2.0000
curvature: -5.47 expect dE=-0.167E-01 dE for cont linesearch -0.407E-07
trial: gam= 0.99660 g(F)= 0.305E-02 g(S)= 0.000E+00 ort =-0.197E-04 (trialstep = 0.373E+00)
search vector abs. value= 0.548E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112226487102E+03 0.49394E-02 -0.63412E-01 208 0.317E+00 0.176E-01
DAV: 2 -0.112230129105E+03 -0.36420E-02 -0.13785E-02 232 0.404E-01 0.102E-01
DAV: 3 -0.112231655177E+03 -0.15261E-02 -0.31095E-04 232 0.717E-02 0.607E-02
DAV: 4 -0.112230680074E+03 0.97510E-03 -0.20404E-04 220 0.626E-02 0.161E-02
DAV: 5 -0.112231949781E+03 -0.12697E-02 -0.48943E-05 248 0.282E-02 0.107E-02
DAV: 6 -0.112232063791E+03 -0.11401E-03 -0.59978E-06 184 0.994E-03 0.538E-03
DAV: 7 -0.112232088611E+03 -0.24819E-04 -0.17615E-06 200 0.575E-03 0.262E-03
DAV: 8 -0.112232113489E+03 -0.24878E-04 -0.83387E-07 192 0.392E-03 0.106E-03
DAV: 9 -0.112232139483E+03 -0.25994E-04 -0.35630E-07 200 0.255E-03 0.657E-04
DAV: 10 -0.112232142050E+03 -0.25671E-05 -0.13366E-07 200 0.144E-03
298 F= -.11223214E+03 E0= -.11223407E+03 d E =-.710200E-03 mag= 2.0000
trial-energy change: -0.000710 1 .order -0.000727 -0.001134 -0.000321
step: 0.5210(harm= 0.5210) dis= 0.00684 next Energy= -112.232222 (dE=-0.791E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112230302343E+03 0.18371E-02 -0.98900E-02 224 0.125E+00 0.696E-02
DAV: 2 -0.112231472953E+03 -0.11706E-02 -0.21482E-03 228 0.159E-01 0.400E-02
DAV: 3 -0.112232035900E+03 -0.56295E-03 -0.48655E-05 240 0.283E-02 0.239E-02
DAV: 4 -0.112231642600E+03 0.39330E-03 -0.31620E-05 232 0.248E-02 0.627E-03
DAV: 5 -0.112232127565E+03 -0.48496E-03 -0.72107E-06 176 0.115E-02 0.407E-03
DAV: 6 -0.112232175647E+03 -0.48082E-04 -0.14686E-06 192 0.498E-03 0.205E-03
DAV: 7 -0.112232170092E+03 0.55552E-05 -0.41081E-07 172 0.262E-03
299 F= -.11223217E+03 E0= -.11223410E+03 d E =-.738242E-03 mag= 2.0000
curvature: -4.70 expect dE=-0.931E-02 dE for cont linesearch -0.947E-08
trial: gam= 0.63747 g(F)= 0.198E-02 g(S)= 0.000E+00 ort =-0.105E-04 (trialstep = 0.403E+00)
search vector abs. value= 0.242E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112229263952E+03 0.29117E-02 -0.34109E-01 208 0.231E+00 0.124E-01
DAV: 2 -0.112231521631E+03 -0.22577E-02 -0.72349E-03 212 0.291E-01 0.733E-02
DAV: 3 -0.112232500000E+03 -0.97837E-03 -0.16796E-04 232 0.515E-02 0.439E-02
DAV: 4 -0.112231847081E+03 0.65292E-03 -0.89576E-05 216 0.419E-02 0.113E-02
DAV: 5 -0.112232627579E+03 -0.78050E-03 -0.21331E-05 216 0.189E-02 0.684E-03
DAV: 6 -0.112232753026E+03 -0.12545E-03 -0.36061E-06 192 0.787E-03 0.348E-03
DAV: 7 -0.112232755856E+03 -0.28300E-05 -0.84677E-07 200 0.400E-03
300 F= -.11223276E+03 E0= -.11223469E+03 d E =-.585764E-03 mag= 2.0000
trial-energy change: -0.000586 1 .order -0.000626 -0.000796 -0.000457
step: 0.9475(harm= 0.9475) dis= 0.00858 next Energy= -112.233105 (dE=-0.935E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112227971514E+03 0.47815E-02 -0.62282E-01 208 0.312E+00 0.168E-01
DAV: 2 -0.112231289935E+03 -0.33184E-02 -0.13231E-02 216 0.393E-01 0.992E-02
DAV: 3 -0.112232640867E+03 -0.13509E-02 -0.30625E-04 232 0.696E-02 0.594E-02
DAV: 4 -0.112231765127E+03 0.87574E-03 -0.16437E-04 216 0.567E-02 0.153E-02
DAV: 5 -0.112232828315E+03 -0.10632E-02 -0.40264E-05 224 0.254E-02 0.942E-03
DAV: 6 -0.112233002077E+03 -0.17376E-03 -0.53994E-06 184 0.977E-03 0.483E-03
DAV: 7 -0.112233011496E+03 -0.94184E-05 -0.11737E-06 200 0.505E-03
301 F= -.11223301E+03 E0= -.11223494E+03 d E =-.841404E-03 mag= 2.0000
curvature: -5.81 expect dE=-0.224E-01 dE for cont linesearch -0.371E-08
trial: gam= 1.95778 g(F)= 0.386E-02 g(S)= 0.000E+00 ort =-0.393E-05 (trialstep = 0.128E+00)
search vector abs. value= 0.967E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112231509722E+03 0.14924E-02 -0.13286E-01 216 0.144E+00 0.781E-02
DAV: 2 -0.112232746280E+03 -0.12366E-02 -0.27842E-03 220 0.178E-01 0.460E-02
DAV: 3 -0.112233308233E+03 -0.56195E-03 -0.60553E-05 248 0.309E-02 0.274E-02
DAV: 4 -0.112232928576E+03 0.37966E-03 -0.36316E-05 224 0.266E-02 0.727E-03
DAV: 5 -0.112233444158E+03 -0.51558E-03 -0.79680E-06 176 0.121E-02 0.443E-03
DAV: 6 -0.112233466838E+03 -0.22680E-04 -0.22460E-06 192 0.625E-03 0.226E-03
DAV: 7 -0.112233478832E+03 -0.11994E-04 -0.41894E-07 200 0.283E-03 0.137E-03
DAV: 8 -0.112233488112E+03 -0.92802E-05 -0.21921E-07 192 0.231E-03
302 F= -.11223349E+03 E0= -.11223542E+03 d E =-.476616E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000477 1 .order -0.000435 -0.000494 -0.000377
step: 0.5130(harm= 0.5414) dis= 0.00981 next Energy= -112.234054 (dE=-0.104E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112226578424E+03 0.69004E-02 -0.11945E+00 208 0.431E+00 0.234E-01
DAV: 2 -0.112231600864E+03 -0.50224E-02 -0.24963E-02 216 0.532E-01 0.138E-01
DAV: 3 -0.112233375995E+03 -0.17751E-02 -0.55044E-04 244 0.926E-02 0.821E-02
DAV: 4 -0.112232306171E+03 0.10698E-02 -0.33661E-04 224 0.794E-02 0.226E-02
DAV: 5 -0.112233880918E+03 -0.15747E-02 -0.74033E-05 232 0.349E-02 0.138E-02
DAV: 6 -0.112233923527E+03 -0.42608E-04 -0.16565E-05 212 0.160E-02 0.704E-03
DAV: 7 -0.112233988123E+03 -0.64596E-04 -0.18541E-06 208 0.692E-03 0.427E-03
DAV: 8 -0.112234019987E+03 -0.31865E-04 -0.19410E-06 192 0.661E-03 0.163E-03
DAV: 9 -0.112234059556E+03 -0.39568E-04 -0.58000E-07 208 0.322E-03 0.101E-03
DAV: 10 -0.112234060155E+03 -0.59939E-06 -0.17709E-07 208 0.188E-03
303 F= -.11223406E+03 E0= -.11223599E+03 d E =-.104866E-02 mag= 2.0000
curvature: -6.76 expect dE=-0.156E-01 dE for cont linesearch -0.132E-05
trial: gam= 0.58141 g(F)= 0.231E-02 g(S)= 0.000E+00 ort = 0.138E-03 (trialstep = 0.205E+00)
search vector abs. value= 0.351E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112232746280E+03 0.13133E-02 -0.12546E-01 224 0.140E+00 0.775E-02
DAV: 2 -0.112233825723E+03 -0.10794E-02 -0.27069E-03 220 0.177E-01 0.460E-02
DAV: 3 -0.112234307273E+03 -0.48155E-03 -0.61673E-05 248 0.333E-02 0.273E-02
DAV: 4 -0.112234009153E+03 0.29812E-03 -0.40621E-05 220 0.280E-02 0.764E-03
DAV: 5 -0.112234383939E+03 -0.37479E-03 -0.85288E-06 176 0.129E-02 0.468E-03
DAV: 6 -0.112234430398E+03 -0.46458E-04 -0.29779E-06 196 0.734E-03 0.230E-03
DAV: 7 -0.112234436408E+03 -0.60102E-05 -0.49673E-07 188 0.316E-03
304 F= -.11223444E+03 E0= -.11223637E+03 d E =-.376253E-03 mag= 2.0000
trial-energy change: -0.000376 1 .order -0.000387 -0.000490 -0.000284
step: 0.4872(harm= 0.4872) dis= 0.00555 next Energy= -112.234642 (dE=-0.582E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112232118107E+03 0.23123E-02 -0.23717E-01 208 0.192E+00 0.107E-01
DAV: 2 -0.112233739789E+03 -0.16217E-02 -0.51311E-03 216 0.243E-01 0.632E-02
DAV: 3 -0.112234415230E+03 -0.67544E-03 -0.11456E-04 248 0.453E-02 0.376E-02
DAV: 4 -0.112234002523E+03 0.41271E-03 -0.77390E-05 224 0.387E-02 0.106E-02
DAV: 5 -0.112234548518E+03 -0.54599E-03 -0.16610E-05 192 0.177E-02 0.661E-03
DAV: 6 -0.112234606345E+03 -0.57827E-04 -0.51923E-06 192 0.950E-03 0.323E-03
DAV: 7 -0.112234619866E+03 -0.13521E-04 -0.90621E-07 192 0.421E-03 0.205E-03
DAV: 8 -0.112234624185E+03 -0.43191E-05 -0.42122E-07 200 0.306E-03
305 F= -.11223462E+03 E0= -.11223656E+03 d E =-.564030E-03 mag= 2.0000
curvature: -3.58 expect dE=-0.617E-02 dE for cont linesearch -0.399E-07
trial: gam= 0.79834 g(F)= 0.172E-02 g(S)= 0.000E+00 ort =-0.198E-04 (trialstep = 0.262E+00)
search vector abs. value= 0.241E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112233342902E+03 0.12770E-02 -0.14279E-01 208 0.149E+00 0.854E-02
DAV: 2 -0.112234402687E+03 -0.10598E-02 -0.30497E-03 224 0.189E-01 0.483E-02
DAV: 3 -0.112234845581E+03 -0.44289E-03 -0.68944E-05 232 0.357E-02 0.285E-02
DAV: 4 -0.112234584661E+03 0.26092E-03 -0.45112E-05 220 0.295E-02 0.854E-03
DAV: 5 -0.112234943167E+03 -0.35851E-03 -0.96992E-06 200 0.133E-02 0.511E-03
DAV: 6 -0.112234979491E+03 -0.36324E-04 -0.22863E-06 200 0.645E-03 0.244E-03
DAV: 7 -0.112234979129E+03 0.36203E-06 -0.48849E-07 184 0.298E-03
306 F= -.11223498E+03 E0= -.11223691E+03 d E =-.354944E-03 mag= 2.0000
trial-energy change: -0.000355 1 .order -0.000350 -0.000446 -0.000255
step: 0.6098(harm= 0.6098) dis= 0.00577 next Energy= -112.235144 (dE=-0.520E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112232835667E+03 0.21438E-02 -0.25298E-01 208 0.199E+00 0.114E-01
DAV: 2 -0.112234359606E+03 -0.15239E-02 -0.54061E-03 232 0.252E-01 0.643E-02
DAV: 3 -0.112234963432E+03 -0.60383E-03 -0.12302E-04 240 0.474E-02 0.379E-02
DAV: 4 -0.112234612265E+03 0.35117E-03 -0.79097E-05 212 0.392E-02 0.111E-02
DAV: 5 -0.112235096682E+03 -0.48442E-03 -0.17483E-05 200 0.177E-02 0.675E-03
DAV: 6 -0.112235153957E+03 -0.57275E-04 -0.38768E-06 192 0.841E-03 0.324E-03
DAV: 7 -0.112235153339E+03 0.61764E-06 -0.84282E-07 192 0.388E-03
307 F= -.11223515E+03 E0= -.11223709E+03 d E =-.529154E-03 mag= 2.0000
curvature: -4.31 expect dE=-0.729E-02 dE for cont linesearch -0.633E-06
trial: gam= 0.87074 g(F)= 0.169E-02 g(S)= 0.000E+00 ort = 0.595E-04 (trialstep = 0.331E+00)
search vector abs. value= 0.201E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112233840360E+03 0.13136E-02 -0.18279E-01 208 0.169E+00 0.966E-02
DAV: 2 -0.112234979556E+03 -0.11392E-02 -0.37897E-03 216 0.213E-01 0.546E-02
DAV: 3 -0.112235426415E+03 -0.44686E-03 -0.98464E-05 240 0.399E-02 0.317E-02
DAV: 4 -0.112235179416E+03 0.24700E-03 -0.46329E-05 224 0.291E-02 0.975E-03
DAV: 5 -0.112235541158E+03 -0.36174E-03 -0.93793E-06 184 0.131E-02 0.504E-03
DAV: 6 -0.112235573894E+03 -0.32736E-04 -0.22892E-06 192 0.625E-03 0.235E-03
DAV: 7 -0.112235579243E+03 -0.53493E-05 -0.52834E-07 192 0.312E-03
308 F= -.11223558E+03 E0= -.11223751E+03 d E =-.425904E-03 mag= 2.0000
trial-energy change: -0.000426 1 .order -0.000428 -0.000578 -0.000278
step: 0.6386(harm= 0.6386) dis= 0.00553 next Energy= -112.235711 (dE=-0.557E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112234113087E+03 0.14608E-02 -0.15734E-01 208 0.156E+00 0.896E-02
DAV: 2 -0.112235152279E+03 -0.10392E-02 -0.32583E-03 212 0.197E-01 0.507E-02
DAV: 3 -0.112235562870E+03 -0.41059E-03 -0.85236E-05 232 0.372E-02 0.294E-02
DAV: 4 -0.112235333394E+03 0.22948E-03 -0.39702E-05 224 0.270E-02 0.914E-03
DAV: 5 -0.112235665569E+03 -0.33218E-03 -0.80399E-06 184 0.122E-02 0.467E-03
DAV: 6 -0.112235691994E+03 -0.26425E-04 -0.19756E-06 184 0.579E-03 0.217E-03
DAV: 7 -0.112235697434E+03 -0.54400E-05 -0.46209E-07 200 0.290E-03
309 F= -.11223570E+03 E0= -.11223763E+03 d E =-.544095E-03 mag= 2.0000
curvature: -3.67 expect dE=-0.424E-02 dE for cont linesearch -0.135E-06
trial: gam= 0.80305 g(F)= 0.115E-02 g(S)= 0.000E+00 ort =-0.272E-04 (trialstep = 0.393E+00)
search vector abs. value= 0.140E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112234540804E+03 0.11512E-02 -0.16470E-01 208 0.159E+00 0.899E-02
DAV: 2 -0.112235514792E+03 -0.97399E-03 -0.34336E-03 220 0.199E-01 0.527E-02
DAV: 3 -0.112235865714E+03 -0.35092E-03 -0.87818E-05 236 0.378E-02 0.304E-02
DAV: 4 -0.112235681901E+03 0.18381E-03 -0.49098E-05 228 0.300E-02 0.102E-02
DAV: 5 -0.112235991338E+03 -0.30944E-03 -0.86488E-06 208 0.132E-02 0.559E-03
DAV: 6 -0.112235993660E+03 -0.23223E-05 -0.44848E-06 192 0.874E-03
310 F= -.11223599E+03 E0= -.11223793E+03 d E =-.296226E-03 mag= 2.0000
trial-energy change: -0.000296 1 .order -0.000317 -0.000445 -0.000190
step: 0.6849(harm= 0.6849) dis= 0.00507 next Energy= -112.236085 (dE=-0.388E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112235039079E+03 0.95226E-03 -0.91174E-02 216 0.118E+00 0.672E-02
DAV: 2 -0.112235720458E+03 -0.68138E-03 -0.19036E-03 212 0.148E-01 0.391E-02
DAV: 3 -0.112235972745E+03 -0.25229E-03 -0.47975E-05 232 0.281E-02 0.225E-02
DAV: 4 -0.112235843442E+03 0.12930E-03 -0.25604E-05 232 0.215E-02 0.772E-03
DAV: 5 -0.112236065881E+03 -0.22244E-03 -0.43737E-06 192 0.959E-03 0.398E-03
DAV: 6 -0.112236065828E+03 0.52950E-07 -0.23597E-06 200 0.646E-03
311 F= -.11223607E+03 E0= -.11223800E+03 d E =-.368394E-03 mag= 2.0000
curvature: -4.25 expect dE=-0.779E-02 dE for cont linesearch -0.111E-08
trial: gam= 1.52430 g(F)= 0.183E-02 g(S)= 0.000E+00 ort =-0.191E-05 (trialstep = 0.184E+00)
search vector abs. value= 0.345E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112235433465E+03 0.63242E-03 -0.92939E-02 208 0.120E+00 0.670E-02
DAV: 2 -0.112236047281E+03 -0.61382E-03 -0.19230E-03 216 0.150E-01 0.386E-02
DAV: 3 -0.112236272586E+03 -0.22531E-03 -0.43560E-05 224 0.268E-02 0.226E-02
DAV: 4 -0.112236144517E+03 0.12807E-03 -0.25437E-05 208 0.223E-02 0.734E-03
DAV: 5 -0.112236354561E+03 -0.21004E-03 -0.52427E-06 184 0.968E-03 0.395E-03
DAV: 6 -0.112236354008E+03 0.55364E-06 -0.17482E-06 200 0.567E-03
312 F= -.11223635E+03 E0= -.11223829E+03 d E =-.288179E-03 mag= 2.0000
trial-energy change: -0.000288 1 .order -0.000287 -0.000337 -0.000238
step: 0.6245(harm= 0.6245) dis= 0.00758 next Energy= -112.236637 (dE=-0.572E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112233823581E+03 0.25310E-02 -0.53378E-01 208 0.287E+00 0.160E-01
DAV: 2 -0.112235777838E+03 -0.19543E-02 -0.11056E-02 216 0.360E-01 0.927E-02
DAV: 3 -0.112236373172E+03 -0.59533E-03 -0.25685E-04 240 0.646E-02 0.546E-02
DAV: 4 -0.112236070807E+03 0.30236E-03 -0.15696E-04 224 0.552E-02 0.178E-02
DAV: 5 -0.112236613762E+03 -0.54296E-03 -0.32260E-05 216 0.233E-02 0.102E-02
DAV: 6 -0.112236610753E+03 0.30092E-05 -0.97439E-06 192 0.131E-02
313 F= -.11223661E+03 E0= -.11223854E+03 d E =-.544925E-03 mag= 2.0000
curvature: -5.88 expect dE=-0.112E-01 dE for cont linesearch -0.893E-06
trial: gam= 0.97871 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.724E-04 (trialstep = 0.267E+00)
search vector abs. value= 0.351E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112235614412E+03 0.99935E-03 -0.22250E-01 224 0.187E+00 0.110E-01
DAV: 2 -0.112236613939E+03 -0.99953E-03 -0.47641E-03 232 0.241E-01 0.599E-02
DAV: 3 -0.112236935928E+03 -0.32199E-03 -0.98795E-05 232 0.424E-02 0.359E-02
DAV: 4 -0.112236725327E+03 0.21060E-03 -0.82951E-05 232 0.413E-02 0.116E-02
DAV: 5 -0.112237047723E+03 -0.32240E-03 -0.18206E-05 224 0.178E-02 0.726E-03
DAV: 6 -0.112237043197E+03 0.45254E-05 -0.41686E-06 200 0.873E-03
314 F= -.11223704E+03 E0= -.11223898E+03 d E =-.432444E-03 mag= 2.0000
trial-energy change: -0.000432 1 .order -0.000405 -0.000530 -0.000281
step: 0.5675(harm= 0.5675) dis= 0.00683 next Energy= -112.237174 (dE=-0.563E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112235564142E+03 0.14836E-02 -0.28059E-01 216 0.210E+00 0.123E-01
DAV: 2 -0.112236726067E+03 -0.11619E-02 -0.59922E-03 228 0.270E-01 0.674E-02
DAV: 3 -0.112237088383E+03 -0.36232E-03 -0.12549E-04 248 0.479E-02 0.403E-02
DAV: 4 -0.112236847844E+03 0.24054E-03 -0.10601E-04 232 0.471E-02 0.130E-02
DAV: 5 -0.112237210069E+03 -0.36222E-03 -0.24364E-05 232 0.203E-02 0.838E-03
DAV: 6 -0.112237203267E+03 0.68014E-05 -0.48725E-06 184 0.953E-03
315 F= -.11223720E+03 E0= -.11223914E+03 d E =-.592514E-03 mag= 2.0000
curvature: -5.02 expect dE=-0.765E-02 dE for cont linesearch -0.927E-09
trial: gam= 0.90182 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.255E-05 (trialstep = 0.327E+00)
search vector abs. value= 0.301E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112236145033E+03 0.10650E-02 -0.26760E-01 208 0.204E+00 0.117E-01
DAV: 2 -0.112237201904E+03 -0.10569E-02 -0.55718E-03 212 0.259E-01 0.660E-02
DAV: 3 -0.112237526198E+03 -0.32429E-03 -0.11657E-04 248 0.459E-02 0.394E-02
DAV: 4 -0.112237308268E+03 0.21793E-03 -0.92850E-05 224 0.449E-02 0.120E-02
DAV: 5 -0.112237634561E+03 -0.32629E-03 -0.20901E-05 208 0.191E-02 0.782E-03
DAV: 6 -0.112237631827E+03 0.27336E-05 -0.45539E-06 200 0.943E-03
316 F= -.11223763E+03 E0= -.11223956E+03 d E =-.428560E-03 mag= 2.0000
trial-energy change: -0.000429 1 .order -0.000423 -0.000500 -0.000347
step: 1.0665(harm= 1.0665) dis= 0.01201 next Energy= -112.238018 (dE=-0.815E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112233240565E+03 0.43940E-02 -0.13633E+00 208 0.461E+00 0.264E-01
DAV: 2 -0.112236844075E+03 -0.36035E-02 -0.28420E-02 224 0.584E-01 0.149E-01
DAV: 3 -0.112237625231E+03 -0.78116E-03 -0.60416E-04 232 0.104E-01 0.894E-02
DAV: 4 -0.112237154439E+03 0.47079E-03 -0.49154E-04 224 0.103E-01 0.273E-02
DAV: 5 -0.112237942205E+03 -0.78777E-03 -0.11019E-04 224 0.433E-02 0.181E-02
DAV: 6 -0.112237938296E+03 0.39091E-05 -0.26616E-05 240 0.216E-02
317 F= -.11223794E+03 E0= -.11223987E+03 d E =-.735028E-03 mag= 2.0000
curvature: -10.49 expect dE=-0.457E-01 dE for cont linesearch -0.290E-05
trial: gam= 2.87508 g(F)= 0.436E-02 g(S)= 0.000E+00 ort =-0.911E-04 (trialstep = 0.566E-01)
search vector abs. value= 0.252E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112237604294E+03 0.33791E-03 -0.60930E-02 224 0.971E-01 0.563E-02
DAV: 2 -0.112238014909E+03 -0.41062E-03 -0.12856E-03 232 0.122E-01 0.319E-02
DAV: 3 -0.112238163865E+03 -0.14896E-03 -0.25088E-05 216 0.226E-02 0.187E-02
DAV: 4 -0.112238063322E+03 0.10054E-03 -0.24109E-05 216 0.228E-02 0.632E-03
DAV: 5 -0.112238221006E+03 -0.15768E-03 -0.46382E-06 208 0.938E-03 0.411E-03
DAV: 6 -0.112238212565E+03 0.84415E-05 -0.21558E-06 200 0.627E-03
318 F= -.11223821E+03 E0= -.11224015E+03 d E =-.274269E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000274 1 .order -0.000221 -0.000232 -0.000210
step: 0.2265(harm= 0.5897) dis= 0.00766 next Energy= -112.239146 (dE=-0.121E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112236284873E+03 0.19361E-02 -0.54767E-01 208 0.291E+00 0.165E-01
DAV: 2 -0.112238078318E+03 -0.17934E-02 -0.11328E-02 224 0.364E-01 0.963E-02
DAV: 3 -0.112238556106E+03 -0.47779E-03 -0.24548E-04 252 0.675E-02 0.568E-02
DAV: 4 -0.112238261238E+03 0.29487E-03 -0.22104E-04 232 0.676E-02 0.188E-02
DAV: 5 -0.112238752304E+03 -0.49107E-03 -0.43762E-05 240 0.286E-02 0.127E-02
DAV: 6 -0.112238714989E+03 0.37315E-04 -0.18788E-05 224 0.174E-02 0.541E-03
DAV: 7 -0.112238755932E+03 -0.40944E-04 -0.19997E-06 216 0.553E-03 0.316E-03
DAV: 8 -0.112238764079E+03 -0.81470E-05 -0.87540E-07 176 0.394E-03
319 F= -.11223876E+03 E0= -.11224070E+03 d E =-.825784E-03 mag= 2.0000
curvature: -9.73 expect dE=-0.294E-01 dE for cont linesearch -0.265E-03
ZBRENT: increasing intervall
opt : 0.5661 next Energy= -112.239289 (dE=-0.135E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112232411240E+03 0.63447E-02 -0.21893E+00 208 0.581E+00 0.330E-01
DAV: 2 -0.112237758212E+03 -0.53470E-02 -0.45551E-02 224 0.730E-01 0.193E-01
DAV: 3 -0.112238749856E+03 -0.99164E-03 -0.99774E-04 260 0.136E-01 0.114E-01
DAV: 4 -0.112238212115E+03 0.53774E-03 -0.91651E-04 224 0.137E-01 0.383E-02
DAV: 5 -0.112239255839E+03 -0.10437E-02 -0.17943E-04 228 0.579E-02 0.257E-02
DAV: 6 -0.112239184532E+03 0.71307E-04 -0.79351E-05 248 0.356E-02 0.110E-02
DAV: 7 -0.112239275113E+03 -0.90581E-04 -0.79370E-06 212 0.109E-02 0.644E-03
DAV: 8 -0.112239281668E+03 -0.65546E-05 -0.30872E-06 200 0.727E-03
320 F= -.11223928E+03 E0= -.11224121E+03 d E =-.134337E-02 mag= 2.0000
curvature: -19.22 expect dE=-0.736E-01 dE for cont linesearch -0.162E-04
trial: gam= 0.47825 g(F)= 0.383E-02 g(S)= 0.000E+00 ort = 0.462E-03 (trialstep = 0.159E+00)
search vector abs. value= 0.620E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112238995906E+03 0.27921E-03 -0.10561E-01 224 0.128E+00 0.749E-02
DAV: 2 -0.112239595073E+03 -0.59917E-03 -0.23458E-03 224 0.167E-01 0.453E-02
DAV: 3 -0.112239809879E+03 -0.21481E-03 -0.65724E-05 264 0.359E-02 0.266E-02
DAV: 4 -0.112239674894E+03 0.13499E-03 -0.60908E-05 212 0.336E-02 0.106E-02
DAV: 5 -0.112239863255E+03 -0.18836E-03 -0.89998E-06 192 0.148E-02 0.686E-03
DAV: 6 -0.112239848302E+03 0.14953E-04 -0.11551E-05 184 0.137E-02 0.282E-03
DAV: 7 -0.112239878962E+03 -0.30660E-04 -0.13821E-06 208 0.495E-03 0.204E-03
DAV: 8 -0.112239878028E+03 0.93359E-06 -0.44000E-07 208 0.318E-03
321 F= -.11223988E+03 E0= -.11224181E+03 d E =-.596361E-03 mag= 2.0000
trial-energy change: -0.000596 1 .order -0.000546 -0.000642 -0.000450
step: 0.5308(harm= 0.5308) dis= 0.00981 next Energy= -112.240356 (dE=-0.107E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112237711518E+03 0.21674E-02 -0.58276E-01 208 0.300E+00 0.176E-01
DAV: 2 -0.112239670100E+03 -0.19586E-02 -0.12915E-02 216 0.393E-01 0.106E-01
DAV: 3 -0.112240192316E+03 -0.52222E-03 -0.36550E-04 252 0.843E-02 0.622E-02
DAV: 4 -0.112239905753E+03 0.28656E-03 -0.33081E-04 232 0.773E-02 0.251E-02
DAV: 5 -0.112240368295E+03 -0.46254E-03 -0.53451E-05 224 0.343E-02 0.153E-02
DAV: 6 -0.112240342710E+03 0.25585E-04 -0.43933E-05 216 0.265E-02 0.600E-03
DAV: 7 -0.112240405413E+03 -0.62703E-04 -0.38574E-06 196 0.841E-03 0.407E-03
DAV: 8 -0.112240408534E+03 -0.31208E-05 -0.20097E-06 180 0.610E-03
322 F= -.11224041E+03 E0= -.11224234E+03 d E =-.112687E-02 mag= 2.0000
curvature: -4.06 expect dE=-0.846E-02 dE for cont linesearch -0.234E-06
trial: gam= 0.61084 g(F)= 0.208E-02 g(S)= 0.000E+00 ort = 0.597E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.253E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112239947732E+03 0.45768E-03 -0.10014E-01 224 0.125E+00 0.735E-02
DAV: 2 -0.112240557732E+03 -0.61000E-03 -0.21239E-03 232 0.162E-01 0.422E-02
DAV: 3 -0.112240775293E+03 -0.21756E-03 -0.61251E-05 232 0.329E-02 0.244E-02
DAV: 4 -0.112240643968E+03 0.13133E-03 -0.42392E-05 224 0.290E-02 0.842E-03
DAV: 5 -0.112240838416E+03 -0.19445E-03 -0.72822E-06 192 0.123E-02 0.544E-03
DAV: 6 -0.112240837106E+03 0.13097E-05 -0.48400E-06 184 0.917E-03
323 F= -.11224084E+03 E0= -.11224277E+03 d E =-.428572E-03 mag= 2.0000
trial-energy change: -0.000429 1 .order -0.000404 -0.000494 -0.000315
step: 0.6433(harm= 0.6433) dis= 0.00798 next Energy= -112.241090 (dE=-0.681E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112239307261E+03 0.15312E-02 -0.31057E-01 208 0.220E+00 0.129E-01
DAV: 2 -0.112240594919E+03 -0.12877E-02 -0.65395E-03 232 0.283E-01 0.742E-02
DAV: 3 -0.112240987648E+03 -0.39273E-03 -0.18495E-04 240 0.572E-02 0.427E-02
DAV: 4 -0.112240760842E+03 0.22681E-03 -0.12674E-04 232 0.497E-02 0.148E-02
DAV: 5 -0.112241121076E+03 -0.36023E-03 -0.22308E-05 208 0.213E-02 0.957E-03
DAV: 6 -0.112241119527E+03 0.15491E-05 -0.16879E-05 216 0.158E-02
324 F= -.11224112E+03 E0= -.11224305E+03 d E =-.710993E-03 mag= 2.0000
curvature: -3.84 expect dE=-0.678E-02 dE for cont linesearch -0.776E-06
trial: gam= 0.79960 g(F)= 0.177E-02 g(S)= 0.000E+00 ort = 0.715E-04 (trialstep = 0.315E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240345334E+03 0.77574E-03 -0.14155E-01 208 0.150E+00 0.921E-02
DAV: 2 -0.112241185743E+03 -0.84041E-03 -0.31346E-03 232 0.195E-01 0.488E-02
DAV: 3 -0.112241483224E+03 -0.29748E-03 -0.75838E-05 240 0.343E-02 0.286E-02
DAV: 4 -0.112241277080E+03 0.20614E-03 -0.33804E-05 224 0.277E-02 0.762E-03
DAV: 5 -0.112241548585E+03 -0.27151E-03 -0.98502E-06 200 0.132E-02 0.439E-03
DAV: 6 -0.112241585742E+03 -0.37157E-04 -0.14043E-06 184 0.541E-03 0.269E-03
DAV: 7 -0.112241577159E+03 0.85833E-05 -0.72468E-07 200 0.365E-03
325 F= -.11224158E+03 E0= -.11224351E+03 d E =-.457632E-03 mag= 2.0000
trial-energy change: -0.000458 1 .order -0.000420 -0.000574 -0.000265
step: 0.5846(harm= 0.5846) dis= 0.00725 next Energy= -112.241652 (dE=-0.533E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240701722E+03 0.88402E-03 -0.10374E-01 216 0.129E+00 0.784E-02
DAV: 2 -0.112241387649E+03 -0.68593E-03 -0.22902E-03 216 0.167E-01 0.419E-02
DAV: 3 -0.112241637121E+03 -0.24947E-03 -0.56438E-05 240 0.296E-02 0.245E-02
DAV: 4 -0.112241455981E+03 0.18114E-03 -0.24865E-05 208 0.244E-02 0.644E-03
DAV: 5 -0.112241681944E+03 -0.22596E-03 -0.81833E-06 184 0.119E-02 0.388E-03
DAV: 6 -0.112241715201E+03 -0.33257E-04 -0.10866E-06 184 0.482E-03 0.247E-03
DAV: 7 -0.112241704033E+03 0.11168E-04 -0.81410E-07 176 0.390E-03 0.123E-03
DAV: 8 -0.112241716018E+03 -0.11985E-04 -0.22008E-07 216 0.218E-03 0.799E-04
DAV: 9 -0.112241719807E+03 -0.37894E-05 -0.16925E-07 200 0.207E-03
326 F= -.11224172E+03 E0= -.11224365E+03 d E =-.600281E-03 mag= 2.0000
curvature: -2.89 expect dE=-0.472E-02 dE for cont linesearch -0.953E-07
trial: gam= 0.92956 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.244E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.173E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240447731E+03 0.12683E-02 -0.16968E-01 208 0.164E+00 0.100E-01
DAV: 2 -0.112241544986E+03 -0.10973E-02 -0.36780E-03 224 0.209E-01 0.559E-02
DAV: 3 -0.112241938356E+03 -0.39337E-03 -0.95827E-05 248 0.388E-02 0.324E-02
DAV: 4 -0.112241668469E+03 0.26989E-03 -0.48509E-05 232 0.326E-02 0.868E-03
DAV: 5 -0.112242041239E+03 -0.37277E-03 -0.12324E-05 192 0.141E-02 0.545E-03
DAV: 6 -0.112242084173E+03 -0.42934E-04 -0.12005E-06 200 0.522E-03 0.332E-03
DAV: 7 -0.112242067267E+03 0.16906E-04 -0.17623E-06 180 0.536E-03 0.165E-03
DAV: 8 -0.112242089496E+03 -0.22228E-04 -0.31558E-07 200 0.272E-03 0.112E-03
DAV: 9 -0.112242094808E+03 -0.53127E-05 -0.28709E-07 200 0.277E-03
327 F= -.11224209E+03 E0= -.11224403E+03 d E =-.375001E-03 mag= 2.0000
trial-energy change: -0.000375 1 .order -0.000366 -0.000610 -0.000121
step: 0.4605(harm= 0.4605) dis= 0.00577 next Energy= -112.242100 (dE=-0.381E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112241794015E+03 0.29548E-03 -0.10459E-02 240 0.408E-01 0.249E-02
DAV: 2 -0.112242008476E+03 -0.21446E-03 -0.22759E-04 224 0.521E-02 0.139E-02
DAV: 3 -0.112242091768E+03 -0.83292E-04 -0.52444E-06 184 0.978E-03 0.806E-03
DAV: 4 -0.112242027473E+03 0.64295E-04 -0.37365E-06 176 0.906E-03 0.211E-03
DAV: 5 -0.112242112141E+03 -0.84668E-04 -0.12723E-06 192 0.458E-03 0.136E-03
DAV: 6 -0.112242117570E+03 -0.54287E-05 -0.18651E-07 184 0.180E-03
328 F= -.11224212E+03 E0= -.11224405E+03 d E =-.397762E-03 mag= 2.0000
curvature: -2.40 expect dE=-0.364E-02 dE for cont linesearch -0.175E-08
trial: gam= 0.94385 g(F)= 0.151E-02 g(S)= 0.000E+00 ort =-0.355E-05 (trialstep = 0.387E+00)
search vector abs. value= 0.169E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240596818E+03 0.15153E-02 -0.16514E-01 208 0.161E+00 0.103E-01
DAV: 2 -0.112241883695E+03 -0.12869E-02 -0.35911E-03 216 0.207E-01 0.584E-02
DAV: 3 -0.112242376451E+03 -0.49276E-03 -0.95002E-05 236 0.447E-02 0.336E-02
DAV: 4 -0.112242069356E+03 0.30710E-03 -0.79203E-05 240 0.388E-02 0.124E-02
DAV: 5 -0.112242535588E+03 -0.46623E-03 -0.12832E-05 200 0.172E-02 0.757E-03
DAV: 6 -0.112242519531E+03 0.16056E-04 -0.12304E-05 216 0.143E-02 0.374E-03
DAV: 7 -0.112242545250E+03 -0.25719E-04 -0.15172E-06 216 0.601E-03 0.226E-03
DAV: 8 -0.112242545007E+03 0.24270E-06 -0.11434E-06 184 0.451E-03
329 F= -.11224255E+03 E0= -.11224448E+03 d E =-.427437E-03 mag= 2.0000
trial-energy change: -0.000427 1 .order -0.000440 -0.000585 -0.000296
step: 0.7833(harm= 0.7833) dis= 0.00935 next Energy= -112.242709 (dE=-0.592E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240706171E+03 0.18391E-02 -0.17268E-01 216 0.165E+00 0.105E-01
DAV: 2 -0.112242026602E+03 -0.13204E-02 -0.37659E-03 216 0.212E-01 0.598E-02
DAV: 3 -0.112242532911E+03 -0.50631E-03 -0.98376E-05 220 0.456E-02 0.345E-02
DAV: 4 -0.112242215219E+03 0.31769E-03 -0.85680E-05 228 0.405E-02 0.129E-02
DAV: 5 -0.112242701358E+03 -0.48614E-03 -0.13787E-05 188 0.178E-02 0.796E-03
DAV: 6 -0.112242680587E+03 0.20771E-04 -0.12996E-05 204 0.148E-02 0.375E-03
DAV: 7 -0.112242708480E+03 -0.27893E-04 -0.16093E-06 212 0.597E-03 0.231E-03
DAV: 8 -0.112242709725E+03 -0.12452E-05 -0.10645E-06 184 0.443E-03
330 F= -.11224271E+03 E0= -.11224464E+03 d E =-.592156E-03 mag= 2.0000
curvature: -4.38 expect dE=-0.640E-02 dE for cont linesearch -0.100E-07
trial: gam= 0.96931 g(F)= 0.146E-02 g(S)= 0.000E+00 ort = 0.622E-05 (trialstep = 0.454E+00)
search vector abs. value= 0.173E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240370687E+03 0.23378E-02 -0.23428E-01 216 0.191E+00 0.116E-01
DAV: 2 -0.112242191566E+03 -0.18209E-02 -0.53393E-03 224 0.254E-01 0.706E-02
DAV: 3 -0.112242962072E+03 -0.77051E-03 -0.13958E-04 232 0.558E-02 0.416E-02
DAV: 4 -0.112242452044E+03 0.51003E-03 -0.14927E-04 224 0.539E-02 0.162E-02
DAV: 5 -0.112243140404E+03 -0.68836E-03 -0.26937E-05 232 0.247E-02 0.102E-02
DAV: 6 -0.112243102057E+03 0.38347E-04 -0.21514E-05 216 0.187E-02 0.419E-03
DAV: 7 -0.112243157084E+03 -0.55027E-04 -0.24294E-06 208 0.746E-03 0.240E-03
DAV: 8 -0.112243152037E+03 0.50468E-05 -0.14330E-06 180 0.494E-03
331 F= -.11224315E+03 E0= -.11224508E+03 d E =-.442312E-03 mag= 2.0000
trial-energy change: -0.000442 1 .order -0.000410 -0.000667 -0.000152
step: 0.5889(harm= 0.5889) dis= 0.00700 next Energy= -112.243142 (dE=-0.432E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242518662E+03 0.63842E-03 -0.20597E-02 232 0.568E-01 0.344E-02
DAV: 2 -0.112242968717E+03 -0.45005E-03 -0.47793E-04 240 0.762E-02 0.210E-02
DAV: 3 -0.112243175120E+03 -0.20640E-03 -0.97140E-06 176 0.167E-02 0.126E-02
DAV: 4 -0.112243014276E+03 0.16084E-03 -0.20273E-05 212 0.192E-02 0.579E-03
DAV: 5 -0.112243200106E+03 -0.18583E-03 -0.29876E-06 184 0.842E-03 0.407E-03
DAV: 6 -0.112243185086E+03 0.15020E-04 -0.37842E-06 176 0.830E-03 0.138E-03
DAV: 7 -0.112243214520E+03 -0.29434E-04 -0.56614E-07 208 0.325E-03 0.888E-04
DAV: 8 -0.112243208968E+03 0.55516E-05 -0.12700E-07 180 0.162E-03
332 F= -.11224321E+03 E0= -.11224514E+03 d E =-.499243E-03 mag= 2.0000
curvature: -3.48 expect dE=-0.286E-02 dE for cont linesearch -0.503E-10
trial: gam= 0.57476 g(F)= 0.823E-03 g(S)= 0.000E+00 ort = 0.501E-06 (trialstep = 0.481E+00)
search vector abs. value= 0.655E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112241525448E+03 0.16891E-02 -0.98320E-02 208 0.125E+00 0.791E-02
DAV: 2 -0.112242780692E+03 -0.12552E-02 -0.20939E-03 224 0.161E-01 0.429E-02
DAV: 3 -0.112243309316E+03 -0.52862E-03 -0.52365E-05 232 0.295E-02 0.249E-02
DAV: 4 -0.112242957149E+03 0.35217E-03 -0.32355E-05 208 0.270E-02 0.726E-03
DAV: 5 -0.112243483291E+03 -0.52614E-03 -0.79114E-06 200 0.121E-02 0.461E-03
DAV: 6 -0.112243496909E+03 -0.13618E-04 -0.16263E-06 176 0.580E-03 0.264E-03
DAV: 7 -0.112243495612E+03 0.12976E-05 -0.10364E-06 180 0.410E-03
333 F= -.11224350E+03 E0= -.11224543E+03 d E =-.286644E-03 mag= 2.0000
trial-energy change: -0.000287 1 .order -0.000283 -0.000396 -0.000171
step: 0.8460(harm= 0.8460) dis= 0.00717 next Energy= -112.243557 (dE=-0.348E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242114473E+03 0.13824E-02 -0.56515E-02 216 0.947E-01 0.600E-02
DAV: 2 -0.112243044920E+03 -0.93045E-03 -0.12033E-03 224 0.122E-01 0.325E-02
DAV: 3 -0.112243436069E+03 -0.39115E-03 -0.28846E-05 216 0.223E-02 0.189E-02
DAV: 4 -0.112243164527E+03 0.27154E-03 -0.20466E-05 208 0.209E-02 0.550E-03
DAV: 5 -0.112243572581E+03 -0.40805E-03 -0.46772E-06 176 0.941E-03 0.348E-03
DAV: 6 -0.112243578696E+03 -0.61157E-05 -0.91335E-07 184 0.441E-03
334 F= -.11224358E+03 E0= -.11224551E+03 d E =-.369728E-03 mag= 2.0000
curvature: -3.37 expect dE=-0.460E-02 dE for cont linesearch -0.726E-07
trial: gam= 1.65642 g(F)= 0.137E-02 g(S)= 0.000E+00 ort =-0.119E-04 (trialstep = 0.188E+00)
search vector abs. value= 0.193E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242435207E+03 0.11374E-02 -0.43417E-02 212 0.827E-01 0.511E-02
DAV: 2 -0.112243301106E+03 -0.86590E-03 -0.88491E-04 220 0.106E-01 0.291E-02
DAV: 3 -0.112243652319E+03 -0.35121E-03 -0.25973E-05 208 0.211E-02 0.164E-02
DAV: 4 -0.112243432127E+03 0.22019E-03 -0.13254E-05 176 0.177E-02 0.448E-03
DAV: 5 -0.112243752793E+03 -0.32067E-03 -0.46674E-06 184 0.894E-03 0.296E-03
DAV: 6 -0.112243810371E+03 -0.57578E-04 -0.69907E-07 208 0.396E-03 0.198E-03
DAV: 7 -0.112243780593E+03 0.29778E-04 -0.83639E-07 184 0.410E-03 0.112E-03
DAV: 8 -0.112243810230E+03 -0.29637E-04 -0.19699E-07 208 0.219E-03 0.825E-04
DAV: 9 -0.112243815613E+03 -0.53826E-05 -0.15547E-07 192 0.197E-03
335 F= -.11224382E+03 E0= -.11224575E+03 d E =-.236916E-03 mag= 2.0000
trial-energy change: -0.000237 1 .order -0.000215 -0.000253 -0.000176
step: 0.6163(harm= 0.6163) dis= 0.00881 next Energy= -112.243994 (dE=-0.415E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240618436E+03 0.31918E-02 -0.22488E-01 208 0.188E+00 0.116E-01
DAV: 2 -0.112242746135E+03 -0.21277E-02 -0.45578E-03 224 0.240E-01 0.664E-02
DAV: 3 -0.112243609115E+03 -0.86298E-03 -0.14863E-04 232 0.489E-02 0.375E-02
DAV: 4 -0.112243137179E+03 0.47194E-03 -0.64273E-05 232 0.385E-02 0.110E-02
DAV: 5 -0.112243855223E+03 -0.71804E-03 -0.16573E-05 192 0.170E-02 0.673E-03
DAV: 6 -0.112243978916E+03 -0.12369E-03 -0.24663E-06 200 0.769E-03 0.380E-03
DAV: 7 -0.112243980333E+03 -0.14172E-05 -0.23056E-06 184 0.623E-03
336 F= -.11224398E+03 E0= -.11224591E+03 d E =-.401636E-03 mag= 2.0000
curvature: -4.42 expect dE=-0.504E-02 dE for cont linesearch -0.394E-07
trial: gam= 0.78393 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.131E-04 (trialstep = 0.274E+00)
search vector abs. value= 0.130E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242391023E+03 0.15879E-02 -0.56181E-02 224 0.931E-01 0.608E-02
DAV: 2 -0.112243535301E+03 -0.11443E-02 -0.10892E-03 228 0.119E-01 0.358E-02
DAV: 3 -0.112243984193E+03 -0.44889E-03 -0.31927E-05 224 0.250E-02 0.197E-02
DAV: 4 -0.112243699036E+03 0.28516E-03 -0.25185E-05 208 0.217E-02 0.619E-03
DAV: 5 -0.112244207829E+03 -0.50879E-03 -0.44332E-06 176 0.100E-02 0.388E-03
DAV: 6 -0.112244205944E+03 0.18858E-05 -0.26052E-06 192 0.682E-03
337 F= -.11224421E+03 E0= -.11224614E+03 d E =-.225611E-03 mag= 2.0000
trial-energy change: -0.000226 1 .order -0.000219 -0.000315 -0.000122
step: 0.4467(harm= 0.4467) dis= 0.00510 next Energy= -112.244238 (dE=-0.257E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243174312E+03 0.10335E-02 -0.22430E-02 232 0.589E-01 0.386E-02
DAV: 2 -0.112243872415E+03 -0.69810E-03 -0.43707E-04 224 0.752E-02 0.226E-02
DAV: 3 -0.112244139898E+03 -0.26748E-03 -0.11260E-05 176 0.159E-02 0.125E-02
DAV: 4 -0.112243956097E+03 0.18380E-03 -0.12761E-05 192 0.153E-02 0.388E-03
DAV: 5 -0.112244289646E+03 -0.33355E-03 -0.29577E-06 176 0.761E-03 0.265E-03
DAV: 6 -0.112244277034E+03 0.12613E-04 -0.75099E-07 184 0.423E-03 0.134E-03
DAV: 7 -0.112244295695E+03 -0.18662E-04 -0.43289E-07 216 0.258E-03 0.773E-04
DAV: 8 -0.112244290478E+03 0.52177E-05 -0.10298E-07 192 0.149E-03
338 F= -.11224429E+03 E0= -.11224622E+03 d E =-.310145E-03 mag= 2.0000
curvature: -2.53 expect dE=-0.254E-02 dE for cont linesearch -0.909E-09
trial: gam= 0.89129 g(F)= 0.101E-02 g(S)= 0.000E+00 ort = 0.217E-05 (trialstep = 0.308E+00)
search vector abs. value= 0.114E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242455988E+03 0.18397E-02 -0.55682E-02 224 0.926E-01 0.621E-02
DAV: 2 -0.112243739095E+03 -0.12831E-02 -0.10574E-03 220 0.116E-01 0.379E-02
DAV: 3 -0.112244261010E+03 -0.52191E-03 -0.37185E-05 224 0.278E-02 0.203E-02
DAV: 4 -0.112244034351E+03 0.22666E-03 -0.30002E-05 232 0.226E-02 0.728E-03
DAV: 5 -0.112244493074E+03 -0.45872E-03 -0.44373E-06 184 0.105E-02 0.442E-03
DAV: 6 -0.112244514699E+03 -0.21625E-04 -0.38676E-06 196 0.796E-03 0.199E-03
DAV: 7 -0.112244538660E+03 -0.23961E-04 -0.57828E-07 200 0.344E-03 0.125E-03
DAV: 8 -0.112244529257E+03 0.94027E-05 -0.29787E-07 184 0.258E-03
339 F= -.11224453E+03 E0= -.11224646E+03 d E =-.238780E-03 mag= 2.0000
trial-energy change: -0.000239 1 .order -0.000244 -0.000311 -0.000176
step: 0.7121(harm= 0.7121) dis= 0.00748 next Energy= -112.244650 (dE=-0.359E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112241870811E+03 0.26678E-02 -0.95476E-02 216 0.121E+00 0.813E-02
DAV: 2 -0.112243577899E+03 -0.17071E-02 -0.18176E-03 224 0.152E-01 0.497E-02
DAV: 3 -0.112244282513E+03 -0.70461E-03 -0.63728E-05 220 0.364E-02 0.267E-02
DAV: 4 -0.112243979744E+03 0.30277E-03 -0.52277E-05 220 0.299E-02 0.955E-03
DAV: 5 -0.112244588792E+03 -0.60905E-03 -0.77782E-06 184 0.138E-02 0.586E-03
DAV: 6 -0.112244618842E+03 -0.30050E-04 -0.68105E-06 180 0.106E-02 0.261E-03
DAV: 7 -0.112244652762E+03 -0.33920E-04 -0.10478E-06 200 0.455E-03 0.165E-03
DAV: 8 -0.112244641148E+03 0.11614E-04 -0.46801E-07 176 0.331E-03 0.942E-04
DAV: 9 -0.112244684638E+03 -0.43490E-04 -0.16463E-07 200 0.180E-03 0.685E-04
DAV: 10 -0.112244684359E+03 0.27944E-06 -0.49955E-08 192 0.104E-03
340 F= -.11224468E+03 E0= -.11224662E+03 d E =-.393881E-03 mag= 2.0000
curvature: -4.01 expect dE=-0.370E-02 dE for cont linesearch -0.127E-06
trial: gam= 0.97265 g(F)= 0.923E-03 g(S)= 0.000E+00 ort =-0.190E-04 (trialstep = 0.380E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242036802E+03 0.26478E-02 -0.86523E-02 216 0.116E+00 0.755E-02
DAV: 2 -0.112243798537E+03 -0.17617E-02 -0.15893E-03 224 0.143E-01 0.452E-02
DAV: 3 -0.112244530283E+03 -0.73175E-03 -0.51108E-05 220 0.297E-02 0.248E-02
DAV: 4 -0.112244090849E+03 0.43943E-03 -0.29236E-05 232 0.228E-02 0.679E-03
DAV: 5 -0.112244816737E+03 -0.72589E-03 -0.53579E-06 176 0.105E-02 0.384E-03
DAV: 6 -0.112244909973E+03 -0.93236E-04 -0.17542E-06 192 0.564E-03 0.163E-03
DAV: 7 -0.112244924194E+03 -0.14222E-04 -0.34405E-07 184 0.271E-03 0.923E-04
DAV: 8 -0.112244930827E+03 -0.66322E-05 -0.14539E-07 184 0.192E-03
341 F= -.11224493E+03 E0= -.11224686E+03 d E =-.246468E-03 mag= 2.0000
trial-energy change: -0.000246 1 .order -0.000257 -0.000344 -0.000171
step: 0.7552(harm= 0.7552) dis= 0.00792 next Energy= -112.245026 (dE=-0.342E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242177741E+03 0.27465E-02 -0.84430E-02 216 0.115E+00 0.746E-02
DAV: 2 -0.112243915217E+03 -0.17375E-02 -0.15503E-03 224 0.141E-01 0.447E-02
DAV: 3 -0.112244640559E+03 -0.72534E-03 -0.49741E-05 220 0.293E-02 0.245E-02
DAV: 4 -0.112244204873E+03 0.43569E-03 -0.28714E-05 232 0.227E-02 0.670E-03
DAV: 5 -0.112244923520E+03 -0.71865E-03 -0.52926E-06 172 0.104E-02 0.381E-03
DAV: 6 -0.112245012901E+03 -0.89381E-04 -0.17512E-06 180 0.567E-03 0.161E-03
DAV: 7 -0.112245026849E+03 -0.13948E-04 -0.35202E-07 192 0.271E-03 0.918E-04
DAV: 8 -0.112245033348E+03 -0.64987E-05 -0.13868E-07 176 0.191E-03
342 F= -.11224503E+03 E0= -.11224697E+03 d E =-.348989E-03 mag= 2.0000
curvature: -4.85 expect dE=-0.569E-02 dE for cont linesearch -0.301E-07
trial: gam= 1.20697 g(F)= 0.117E-02 g(S)= 0.000E+00 ort = 0.849E-05 (trialstep = 0.292E+00)
search vector abs. value= 0.181E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242336322E+03 0.26905E-02 -0.79575E-02 216 0.110E+00 0.722E-02
DAV: 2 -0.112244134009E+03 -0.17977E-02 -0.13686E-03 232 0.133E-01 0.435E-02
DAV: 3 -0.112244803261E+03 -0.66925E-03 -0.42432E-05 224 0.273E-02 0.230E-02
DAV: 4 -0.112244416632E+03 0.38663E-03 -0.26997E-05 240 0.211E-02 0.611E-03
DAV: 5 -0.112245252428E+03 -0.83580E-03 -0.44089E-06 176 0.102E-02 0.360E-03
DAV: 6 -0.112245278527E+03 -0.26099E-04 -0.17933E-06 180 0.606E-03 0.175E-03
DAV: 7 -0.112245311719E+03 -0.33192E-04 -0.39732E-07 200 0.262E-03 0.104E-03
DAV: 8 -0.112245309891E+03 0.18279E-05 -0.16379E-07 184 0.193E-03
343 F= -.11224531E+03 E0= -.11224724E+03 d E =-.276544E-03 mag= 2.0000
trial-energy change: -0.000277 1 .order -0.000270 -0.000345 -0.000195
step: 0.6716(harm= 0.6716) dis= 0.00832 next Energy= -112.245431 (dE=-0.397E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112241502887E+03 0.38088E-02 -0.13486E-01 208 0.143E+00 0.941E-02
DAV: 2 -0.112243868757E+03 -0.23659E-02 -0.23106E-03 224 0.174E-01 0.566E-02
DAV: 3 -0.112244755956E+03 -0.88720E-03 -0.80255E-05 232 0.364E-02 0.300E-02
DAV: 4 -0.112244268087E+03 0.48787E-03 -0.44798E-05 232 0.277E-02 0.768E-03
DAV: 5 -0.112245322580E+03 -0.10545E-02 -0.78314E-06 184 0.131E-02 0.476E-03
DAV: 6 -0.112245401358E+03 -0.78777E-04 -0.27325E-06 184 0.753E-03 0.238E-03
DAV: 7 -0.112245433695E+03 -0.32337E-04 -0.68877E-07 192 0.342E-03 0.133E-03
DAV: 8 -0.112245435926E+03 -0.22318E-05 -0.25099E-07 192 0.233E-03
344 F= -.11224544E+03 E0= -.11224737E+03 d E =-.402579E-03 mag= 2.0000
curvature: -5.15 expect dE=-0.599E-02 dE for cont linesearch -0.257E-06
trial: gam= 1.08957 g(F)= 0.116E-02 g(S)= 0.000E+00 ort =-0.301E-04 (trialstep = 0.295E+00)
search vector abs. value= 0.226E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242055367E+03 0.33783E-02 -0.99903E-02 216 0.123E+00 0.790E-02
DAV: 2 -0.112244240264E+03 -0.21849E-02 -0.16610E-03 216 0.147E-01 0.483E-02
DAV: 3 -0.112244962192E+03 -0.72193E-03 -0.60021E-05 232 0.308E-02 0.248E-02
DAV: 4 -0.112244601202E+03 0.36099E-03 -0.26932E-05 232 0.216E-02 0.637E-03
DAV: 5 -0.112245551813E+03 -0.95061E-03 -0.45851E-06 176 0.104E-02 0.362E-03
DAV: 6 -0.112245670157E+03 -0.11834E-03 -0.17341E-06 176 0.647E-03 0.176E-03
DAV: 7 -0.112245697128E+03 -0.26971E-04 -0.45158E-07 200 0.284E-03 0.107E-03
DAV: 8 -0.112245703584E+03 -0.64559E-05 -0.14301E-07 184 0.184E-03
345 F= -.11224570E+03 E0= -.11224764E+03 d E =-.267658E-03 mag= 2.0000
trial-energy change: -0.000268 1 .order -0.000252 -0.000333 -0.000170
step: 0.6034(harm= 0.6034) dis= 0.00865 next Energy= -112.245777 (dE=-0.341E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112241963522E+03 0.37336E-02 -0.10959E-01 208 0.128E+00 0.828E-02
DAV: 2 -0.112244257147E+03 -0.22936E-02 -0.18214E-03 224 0.154E-01 0.506E-02
DAV: 3 -0.112245014141E+03 -0.75699E-03 -0.66052E-05 232 0.323E-02 0.260E-02
DAV: 4 -0.112244637443E+03 0.37670E-03 -0.29448E-05 232 0.226E-02 0.666E-03
DAV: 5 -0.112245633910E+03 -0.99647E-03 -0.50027E-06 168 0.108E-02 0.379E-03
DAV: 6 -0.112245761546E+03 -0.12764E-03 -0.18802E-06 180 0.672E-03 0.184E-03
DAV: 7 -0.112245790067E+03 -0.28521E-04 -0.48975E-07 192 0.295E-03 0.112E-03
DAV: 8 -0.112245797004E+03 -0.69362E-05 -0.15634E-07 184 0.192E-03
346 F= -.11224580E+03 E0= -.11224773E+03 d E =-.361077E-03 mag= 2.0000
curvature: -6.04 expect dE=-0.883E-02 dE for cont linesearch -0.189E-06
trial: gam= 1.17738 g(F)= 0.146E-02 g(S)= 0.000E+00 ort =-0.266E-04 (trialstep = 0.246E+00)
search vector abs. value= 0.328E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242211625E+03 0.35784E-02 -0.98444E-02 216 0.122E+00 0.802E-02
DAV: 2 -0.112244532134E+03 -0.23205E-02 -0.17241E-03 224 0.150E-01 0.485E-02
DAV: 3 -0.112245408143E+03 -0.87601E-03 -0.61694E-05 224 0.317E-02 0.253E-02
DAV: 4 -0.112244979834E+03 0.42831E-03 -0.34639E-05 240 0.236E-02 0.701E-03
DAV: 5 -0.112245965528E+03 -0.98569E-03 -0.52298E-06 176 0.109E-02 0.421E-03
DAV: 6 -0.112246038324E+03 -0.72795E-04 -0.32970E-06 176 0.771E-03 0.179E-03
DAV: 7 -0.112246097011E+03 -0.58687E-04 -0.66887E-07 208 0.356E-03 0.119E-03
DAV: 8 -0.112246089977E+03 0.70339E-05 -0.20077E-07 176 0.240E-03
347 F= -.11224609E+03 E0= -.11224802E+03 d E =-.292973E-03 mag= 2.0000
trial-energy change: -0.000293 1 .order -0.000275 -0.000352 -0.000199
step: 0.5659(harm= 0.5659) dis= 0.00974 next Energy= -112.246202 (dE=-0.405E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112241110948E+03 0.49861E-02 -0.16599E-01 212 0.159E+00 0.104E-01
DAV: 2 -0.112244154320E+03 -0.30434E-02 -0.29062E-03 224 0.194E-01 0.629E-02
DAV: 3 -0.112245308766E+03 -0.11544E-02 -0.10441E-04 232 0.410E-02 0.329E-02
DAV: 4 -0.112244755524E+03 0.55324E-03 -0.57732E-05 232 0.305E-02 0.912E-03
DAV: 5 -0.112246051781E+03 -0.12963E-02 -0.88285E-06 184 0.138E-02 0.547E-03
DAV: 6 -0.112246154262E+03 -0.10248E-03 -0.49848E-06 180 0.931E-03 0.233E-03
DAV: 7 -0.112246225121E+03 -0.70859E-04 -0.10143E-06 204 0.436E-03 0.150E-03
DAV: 8 -0.112246216354E+03 0.87664E-05 -0.30647E-07 176 0.296E-03
348 F= -.11224622E+03 E0= -.11224815E+03 d E =-.419351E-03 mag= 2.0000
curvature: -6.49 expect dE=-0.620E-02 dE for cont linesearch -0.140E-06
trial: gam= 0.67055 g(F)= 0.956E-03 g(S)= 0.000E+00 ort =-0.266E-04 (trialstep = 0.310E+00)
search vector abs. value= 0.157E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242883621E+03 0.33415E-02 -0.79608E-02 224 0.110E+00 0.725E-02
DAV: 2 -0.112245036747E+03 -0.21531E-02 -0.14614E-03 224 0.138E-01 0.433E-02
DAV: 3 -0.112245974675E+03 -0.93793E-03 -0.43349E-05 212 0.278E-02 0.236E-02
DAV: 4 -0.112245419024E+03 0.55565E-03 -0.31589E-05 240 0.230E-02 0.650E-03
DAV: 5 -0.112246424549E+03 -0.10055E-02 -0.53505E-06 176 0.109E-02 0.388E-03
DAV: 6 -0.112246415121E+03 0.94285E-05 -0.30707E-06 192 0.708E-03
349 F= -.11224642E+03 E0= -.11224835E+03 d E =-.198766E-03 mag= 2.0000
trial-energy change: -0.000199 1 .order -0.000205 -0.000291 -0.000119
step: 0.5251(harm= 0.5251) dis= 0.00579 next Energy= -112.246463 (dE=-0.246E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112244075847E+03 0.23487E-02 -0.38251E-02 224 0.766E-01 0.504E-02
DAV: 2 -0.112245562514E+03 -0.14867E-02 -0.70045E-04 216 0.959E-02 0.300E-02
DAV: 3 -0.112246186578E+03 -0.62406E-03 -0.19227E-05 184 0.194E-02 0.163E-02
DAV: 4 -0.112245795809E+03 0.39077E-03 -0.19167E-05 208 0.175E-02 0.472E-03
DAV: 5 -0.112246542113E+03 -0.74630E-03 -0.34414E-06 176 0.886E-03 0.296E-03
DAV: 6 -0.112246469326E+03 0.72787E-04 -0.19754E-06 176 0.590E-03 0.135E-03
DAV: 7 -0.112246551814E+03 -0.82488E-04 -0.38832E-07 200 0.298E-03 0.885E-04
DAV: 8 -0.112246523477E+03 0.28337E-04 -0.16267E-07 184 0.197E-03 0.450E-04
DAV: 9 -0.112246568563E+03 -0.45086E-04 -0.70617E-08 192 0.128E-03 0.298E-04
DAV: 10 -0.112246571640E+03 -0.30769E-05 -0.19089E-08 200 0.611E-04
350 F= -.11224657E+03 E0= -.11224850E+03 d E =-.355286E-03 mag= 2.0000
curvature: -4.38 expect dE=-0.323E-02 dE for cont linesearch -0.733E-07
trial: gam= 0.75549 g(F)= 0.736E-03 g(S)= 0.000E+00 ort =-0.162E-04 (trialstep = 0.353E+00)
search vector abs. value= 0.965E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243355840E+03 0.32127E-02 -0.63577E-02 224 0.980E-01 0.610E-02
DAV: 2 -0.112245380728E+03 -0.20249E-02 -0.10708E-03 224 0.118E-01 0.380E-02
DAV: 3 -0.112246084351E+03 -0.70362E-03 -0.35350E-05 232 0.244E-02 0.193E-02
DAV: 4 -0.112245758227E+03 0.32612E-03 -0.18749E-05 216 0.183E-02 0.483E-03
DAV: 5 -0.112246645359E+03 -0.88713E-03 -0.39929E-06 176 0.934E-03 0.289E-03
DAV: 6 -0.112246710691E+03 -0.65332E-04 -0.79959E-07 200 0.432E-03 0.138E-03
DAV: 7 -0.112246728558E+03 -0.17867E-04 -0.33696E-07 176 0.244E-03 0.704E-04
DAV: 8 -0.112246750022E+03 -0.21464E-04 -0.90430E-08 192 0.151E-03 0.441E-04
DAV: 9 -0.112246776725E+03 -0.26703E-04 -0.83284E-08 196 0.155E-03 0.246E-04
DAV: 10 -0.112246780940E+03 -0.42150E-05 -0.20972E-08 200 0.713E-04
351 F= -.11224678E+03 E0= -.11224871E+03 d E =-.209300E-03 mag= 2.0000
trial-energy change: -0.000209 1 .order -0.000204 -0.000256 -0.000152
step: 0.8678(harm= 0.8678) dis= 0.00688 next Energy= -112.246886 (dE=-0.314E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112241811110E+03 0.49656E-02 -0.13508E-01 208 0.143E+00 0.889E-02
DAV: 2 -0.112244798452E+03 -0.29873E-02 -0.22727E-03 224 0.172E-01 0.554E-02
DAV: 3 -0.112245842272E+03 -0.10438E-02 -0.75009E-05 232 0.355E-02 0.281E-02
DAV: 4 -0.112245381297E+03 0.46097E-03 -0.41518E-05 232 0.264E-02 0.713E-03
DAV: 5 -0.112246711665E+03 -0.13304E-02 -0.70200E-06 176 0.123E-02 0.426E-03
DAV: 6 -0.112246776467E+03 -0.64802E-04 -0.18624E-06 184 0.615E-03 0.193E-03
DAV: 7 -0.112246840460E+03 -0.63993E-04 -0.54870E-07 200 0.313E-03 0.104E-03
DAV: 8 -0.112246845258E+03 -0.47983E-05 -0.16416E-07 176 0.205E-03
352 F= -.11224685E+03 E0= -.11224878E+03 d E =-.273618E-03 mag= 2.0000
curvature: -5.78 expect dE=-0.547E-02 dE for cont linesearch -0.503E-06
trial: gam= 1.24066 g(F)= 0.946E-03 g(S)= 0.000E+00 ort = 0.290E-04 (trialstep = 0.277E+00)
search vector abs. value= 0.159E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243476790E+03 0.33637E-02 -0.62502E-02 232 0.965E-01 0.604E-02
DAV: 2 -0.112245618454E+03 -0.21417E-02 -0.11052E-03 216 0.118E-01 0.384E-02
DAV: 3 -0.112246334939E+03 -0.71649E-03 -0.36494E-05 220 0.243E-02 0.193E-02
DAV: 4 -0.112246014442E+03 0.32050E-03 -0.18881E-05 208 0.179E-02 0.508E-03
DAV: 5 -0.112246917459E+03 -0.90302E-03 -0.38791E-06 176 0.915E-03 0.312E-03
DAV: 6 -0.112247032856E+03 -0.11540E-03 -0.10118E-06 184 0.515E-03 0.142E-03
DAV: 7 -0.112247057354E+03 -0.24498E-04 -0.40984E-07 176 0.272E-03 0.786E-04
DAV: 8 -0.112247079970E+03 -0.22616E-04 -0.10690E-07 192 0.161E-03 0.498E-04
DAV: 9 -0.112247103360E+03 -0.23390E-04 -0.91503E-08 176 0.159E-03 0.248E-04
DAV: 10 -0.112247113543E+03 -0.10183E-04 -0.22422E-08 208 0.673E-04 0.212E-04
DAV: 11 -0.112247120478E+03 -0.69355E-05 -0.13576E-08 184 0.570E-04
353 F= -.11224712E+03 E0= -.11224905E+03 d E =-.275220E-03 mag= 2.0000
trial-energy change: -0.000275 1 .order -0.000193 -0.000272 -0.000114
step: 0.3206(harm= 0.4766) dis= 0.00317 next Energy= -112.247130 (dE=-0.284E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112246637365E+03 0.47618E-03 -0.15285E-03 232 0.151E-01 0.944E-03
DAV: 2 -0.112246953185E+03 -0.31582E-03 -0.27217E-05 224 0.192E-02 0.596E-03
DAV: 3 -0.112247038933E+03 -0.85748E-04 -0.10169E-06 184 0.453E-03 0.301E-03
DAV: 4 -0.112246986435E+03 0.52497E-04 -0.72523E-07 184 0.363E-03 0.837E-04
DAV: 5 -0.112247132294E+03 -0.14586E-03 -0.25522E-07 184 0.260E-03 0.525E-04
DAV: 6 -0.112247127101E+03 0.51931E-05 -0.37970E-08 200 0.999E-04
354 F= -.11224713E+03 E0= -.11224906E+03 d E =-.281843E-03 mag= 2.0000
curvature: -1.49 expect dE=-0.596E-03 dE for cont linesearch -0.939E-05
ZBRENT: increasing intervall
opt : 0.4073 next Energy= -112.247146 (dE=-0.301E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112246092018E+03 0.10403E-02 -0.61171E-03 232 0.302E-01 0.189E-02
DAV: 2 -0.112246747884E+03 -0.65587E-03 -0.10935E-04 232 0.377E-02 0.120E-02
DAV: 3 -0.112246946925E+03 -0.19904E-03 -0.32594E-06 184 0.793E-03 0.610E-03
DAV: 4 -0.112246831316E+03 0.11561E-03 -0.27078E-06 176 0.676E-03 0.163E-03
DAV: 5 -0.112247136625E+03 -0.30531E-03 -0.79214E-07 184 0.437E-03 0.108E-03
DAV: 6 -0.112247136542E+03 0.83287E-07 -0.13868E-07 184 0.195E-03
355 F= -.11224714E+03 E0= -.11224907E+03 d E =-.291284E-03 mag= 2.0000
curvature: -3.05 expect dE=-0.164E-02 dE for cont linesearch -0.335E-05
ZBRENT: increasing intervall
opt : 0.5808 next Energy= -112.247128 (dE=-0.282E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112244926822E+03 0.22098E-02 -0.24466E-02 228 0.604E-01 0.378E-02
DAV: 2 -0.112246263080E+03 -0.13363E-02 -0.43435E-04 224 0.743E-02 0.240E-02
DAV: 3 -0.112246691187E+03 -0.42811E-03 -0.12770E-05 176 0.155E-02 0.121E-02
DAV: 4 -0.112246454280E+03 0.23691E-03 -0.11072E-05 200 0.129E-02 0.332E-03
DAV: 5 -0.112247102119E+03 -0.64784E-03 -0.22634E-06 176 0.705E-03 0.220E-03
DAV: 6 -0.112247096041E+03 0.60777E-05 -0.60126E-07 176 0.367E-03
356 F= -.11224710E+03 E0= -.11224903E+03 d E =-.250783E-03 mag= 2.0000
curvature: 8.20 expect dE= 0.964E-02 dE for cont linesearch 0.262E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4714 next Energy= -112.247141 (dE=-0.296E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112245809196E+03 0.12929E-02 -0.97051E-03 228 0.380E-01 0.238E-02
DAV: 2 -0.112246596590E+03 -0.78739E-03 -0.17119E-04 232 0.466E-02 0.151E-02
DAV: 3 -0.112246875383E+03 -0.27879E-03 -0.49273E-06 192 0.100E-02 0.761E-03
DAV: 4 -0.112246714355E+03 0.16103E-03 -0.41687E-06 184 0.833E-03 0.182E-03
DAV: 5 -0.112247119968E+03 -0.40561E-03 -0.11667E-06 200 0.528E-03 0.128E-03
DAV: 6 -0.112247137181E+03 -0.17213E-04 -0.19233E-07 184 0.224E-03 0.718E-04
DAV: 7 -0.112247143577E+03 -0.63960E-05 -0.14467E-07 204 0.164E-03
357 F= -.11224714E+03 E0= -.11224908E+03 d E =-.298319E-03 mag= 2.0000
curvature: -1.32 expect dE=-0.941E-03 dE for cont linesearch -0.112E-07
trial: gam= 0.82140 g(F)= 0.712E-03 g(S)= 0.000E+00 ort = 0.116E-04 (trialstep = 0.316E+00)
search vector abs. value= 0.114E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243605720E+03 0.35315E-02 -0.59489E-02 208 0.941E-01 0.594E-02
DAV: 2 -0.112245804862E+03 -0.21991E-02 -0.10651E-03 224 0.117E-01 0.372E-02
DAV: 3 -0.112246636353E+03 -0.83149E-03 -0.33626E-05 232 0.253E-02 0.193E-02
DAV: 4 -0.112246237346E+03 0.39901E-03 -0.24753E-05 224 0.202E-02 0.589E-03
DAV: 5 -0.112247197335E+03 -0.95999E-03 -0.38581E-06 184 0.101E-02 0.374E-03
DAV: 6 -0.112247217922E+03 -0.20586E-04 -0.27470E-06 184 0.749E-03 0.163E-03
DAV: 7 -0.112247311881E+03 -0.93959E-04 -0.54111E-07 200 0.332E-03 0.115E-03
DAV: 8 -0.112247297151E+03 0.14730E-04 -0.18086E-07 176 0.233E-03 0.444E-04
DAV: 9 -0.112247338642E+03 -0.41491E-04 -0.10726E-07 192 0.164E-03 0.291E-04
DAV: 10 -0.112247344660E+03 -0.60181E-05 -0.17889E-08 208 0.615E-04
358 F= -.11224734E+03 E0= -.11224928E+03 d E =-.201083E-03 mag= 2.0000
trial-energy change: -0.000201 1 .order -0.000172 -0.000228 -0.000115
step: 0.6397(harm= 0.6397) dis= 0.00476 next Energy= -112.247374 (dE=-0.231E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243584092E+03 0.37546E-02 -0.62339E-02 212 0.963E-01 0.609E-02
DAV: 2 -0.112245842983E+03 -0.22589E-02 -0.11152E-03 224 0.119E-01 0.380E-02
DAV: 3 -0.112246689427E+03 -0.84644E-03 -0.35109E-05 220 0.259E-02 0.197E-02
DAV: 4 -0.112246284392E+03 0.40503E-03 -0.25750E-05 232 0.205E-02 0.601E-03
DAV: 5 -0.112247267028E+03 -0.98264E-03 -0.39368E-06 176 0.102E-02 0.380E-03
DAV: 6 -0.112247290365E+03 -0.23337E-04 -0.28711E-06 176 0.762E-03 0.166E-03
DAV: 7 -0.112247388749E+03 -0.98384E-04 -0.54976E-07 188 0.339E-03 0.116E-03
DAV: 8 -0.112247372808E+03 0.15941E-04 -0.19720E-07 184 0.241E-03 0.440E-04
DAV: 9 -0.112247416033E+03 -0.43225E-04 -0.10919E-07 192 0.165E-03 0.305E-04
DAV: 10 -0.112247421813E+03 -0.57802E-05 -0.18020E-08 200 0.613E-04
359 F= -.11224742E+03 E0= -.11224935E+03 d E =-.278236E-03 mag= 2.0000
curvature: -5.07 expect dE=-0.493E-02 dE for cont linesearch -0.417E-06
trial: gam= 1.33072 g(F)= 0.972E-03 g(S)= 0.000E+00 ort = 0.307E-04 (trialstep = 0.204E+00)
search vector abs. value= 0.213E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112244215367E+03 0.32007E-02 -0.49985E-02 216 0.862E-01 0.528E-02
DAV: 2 -0.112246227643E+03 -0.20123E-02 -0.86408E-04 216 0.106E-01 0.331E-02
DAV: 3 -0.112247049654E+03 -0.82201E-03 -0.22531E-05 204 0.222E-02 0.176E-02
DAV: 4 -0.112246586782E+03 0.46287E-03 -0.22249E-05 200 0.194E-02 0.525E-03
DAV: 5 -0.112247564519E+03 -0.97774E-03 -0.40095E-06 192 0.101E-02 0.336E-03
DAV: 6 -0.112247512208E+03 0.52311E-04 -0.24941E-06 176 0.728E-03 0.147E-03
DAV: 7 -0.112247600677E+03 -0.88469E-04 -0.45773E-07 196 0.306E-03 0.110E-03
DAV: 8 -0.112247579161E+03 0.21516E-04 -0.15488E-07 184 0.219E-03 0.444E-04
DAV: 9 -0.112247625239E+03 -0.46077E-04 -0.10169E-07 192 0.157E-03 0.307E-04
DAV: 10 -0.112247629337E+03 -0.40983E-05 -0.17197E-08 208 0.609E-04
360 F= -.11224763E+03 E0= -.11224956E+03 d E =-.207523E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000208 1 .order -0.000188 -0.000207 -0.000170
step: 0.8177(harm= 1.1354) dis= 0.00790 next Energy= -112.247997 (dE=-0.575E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112237163994E+03 0.10461E-01 -0.44973E-01 208 0.259E+00 0.159E-01
DAV: 2 -0.112243452730E+03 -0.62887E-02 -0.77599E-03 224 0.315E-01 0.993E-02
DAV: 3 -0.112246032866E+03 -0.25801E-02 -0.20689E-04 228 0.654E-02 0.528E-02
DAV: 4 -0.112244712387E+03 0.13205E-02 -0.17944E-04 232 0.544E-02 0.156E-02
DAV: 5 -0.112247736298E+03 -0.30239E-02 -0.27615E-05 200 0.254E-02 0.962E-03
DAV: 6 -0.112247609456E+03 0.12684E-03 -0.21831E-05 208 0.192E-02 0.508E-03
DAV: 7 -0.112247862991E+03 -0.25354E-03 -0.22703E-06 200 0.793E-03 0.330E-03
DAV: 8 -0.112247816753E+03 0.46238E-04 -0.24965E-06 184 0.708E-03 0.138E-03
DAV: 9 -0.112247972489E+03 -0.15574E-03 -0.56916E-07 192 0.373E-03 0.971E-04
DAV: 10 -0.112247982945E+03 -0.10456E-04 -0.97678E-08 208 0.159E-03 0.582E-04
DAV: 11 -0.112248006012E+03 -0.23067E-04 -0.12674E-07 184 0.172E-03 0.304E-04
DAV: 12 -0.112248005582E+03 0.43029E-06 -0.59805E-08 216 0.105E-03
361 F= -.11224801E+03 E0= -.11224994E+03 d E =-.583769E-03 mag= 2.0000
curvature: -10.55 expect dE=-0.128E-01 dE for cont linesearch -0.379E-04
ZBRENT: extrapolating
opt : 1.1237 next Energy= -112.248048 (dE=-0.626E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242845551E+03 0.51605E-02 -0.11197E-01 216 0.129E+00 0.790E-02
DAV: 2 -0.112245888532E+03 -0.30430E-02 -0.19292E-03 216 0.157E-01 0.495E-02
DAV: 3 -0.112247141225E+03 -0.12527E-02 -0.51594E-05 224 0.329E-02 0.262E-02
DAV: 4 -0.112246481185E+03 0.66004E-03 -0.44639E-05 232 0.273E-02 0.781E-03
DAV: 5 -0.112247950774E+03 -0.14696E-02 -0.69657E-06 176 0.138E-02 0.483E-03
DAV: 6 -0.112247868857E+03 0.81917E-04 -0.58355E-06 172 0.106E-02 0.235E-03
DAV: 7 -0.112248010095E+03 -0.14124E-03 -0.89616E-07 192 0.448E-03 0.170E-03
DAV: 8 -0.112247967435E+03 0.42660E-04 -0.47974E-07 176 0.364E-03 0.629E-04
DAV: 9 -0.112248050440E+03 -0.83005E-04 -0.21158E-07 192 0.219E-03 0.509E-04
DAV: 10 -0.112248055487E+03 -0.50465E-05 -0.39797E-08 196 0.980E-04
362 F= -.11224806E+03 E0= -.11224999E+03 d E =-.633673E-03 mag= 2.0000
curvature: -11.79 expect dE=-0.265E-01 dE for cont linesearch -0.227E-06
trial: gam= 2.41556 g(F)= 0.225E-02 g(S)= 0.000E+00 ort =-0.203E-04 (trialstep = 0.654E-01)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112245538920E+03 0.25115E-02 -0.30032E-02 216 0.668E-01 0.414E-02
DAV: 2 -0.112247118182E+03 -0.15793E-02 -0.50818E-04 216 0.811E-02 0.257E-02
DAV: 3 -0.112247716964E+03 -0.59878E-03 -0.12831E-05 184 0.168E-02 0.135E-02
DAV: 4 -0.112247345222E+03 0.37174E-03 -0.13554E-05 184 0.154E-02 0.362E-03
DAV: 5 -0.112248157642E+03 -0.81242E-03 -0.33410E-06 176 0.866E-03 0.251E-03
DAV: 6 -0.112248135192E+03 0.22449E-04 -0.76698E-07 176 0.449E-03 0.125E-03
DAV: 7 -0.112248176774E+03 -0.41582E-04 -0.45472E-07 188 0.275E-03 0.831E-04
DAV: 8 -0.112248169217E+03 0.75564E-05 -0.10397E-07 192 0.168E-03
363 F= -.11224817E+03 E0= -.11225010E+03 d E =-.113731E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000114 1 .order -0.000136 -0.000144 -0.000128
step: 0.2616(harm= 0.6038) dis= 0.00607 next Energy= -112.248719 (dE=-0.664E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112240126976E+03 0.80498E-02 -0.27025E-01 208 0.200E+00 0.124E-01
DAV: 2 -0.112245003722E+03 -0.48767E-02 -0.45564E-03 224 0.241E-01 0.769E-02
DAV: 3 -0.112246891121E+03 -0.18874E-02 -0.12607E-04 224 0.488E-02 0.402E-02
DAV: 4 -0.112245915455E+03 0.97567E-03 -0.97318E-05 228 0.400E-02 0.113E-02
DAV: 5 -0.112248332950E+03 -0.24175E-02 -0.14603E-05 192 0.186E-02 0.713E-03
DAV: 6 -0.112248243582E+03 0.89368E-04 -0.90425E-06 176 0.127E-02 0.322E-03
DAV: 7 -0.112248456946E+03 -0.21336E-03 -0.15883E-06 184 0.543E-03 0.229E-03
DAV: 8 -0.112248415520E+03 0.41426E-04 -0.55161E-07 192 0.399E-03 0.833E-04
DAV: 9 -0.112248531329E+03 -0.11581E-03 -0.34042E-07 184 0.271E-03 0.430E-04
DAV: 10 -0.112248546494E+03 -0.15165E-04 -0.64344E-08 192 0.114E-03 0.369E-04
DAV: 11 -0.112248561850E+03 -0.15356E-04 -0.29782E-08 208 0.906E-04 0.135E-04
DAV: 12 -0.112248564581E+03 -0.27314E-05 -0.18291E-08 208 0.548E-04
364 F= -.11224856E+03 E0= -.11225050E+03 d E =-.509094E-03 mag= 2.0000
curvature: -10.35 expect dE=-0.159E-01 dE for cont linesearch -0.153E-03
ZBRENT: increasing intervall
opt : 0.6541 next Energy= -112.248868 (dE=-0.813E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112231373111E+03 0.17189E-01 -0.10805E+00 208 0.401E+00 0.249E-01
DAV: 2 -0.112241603109E+03 -0.10230E-01 -0.18237E-02 216 0.482E-01 0.154E-01
DAV: 3 -0.112245427648E+03 -0.38245E-02 -0.50288E-04 232 0.969E-02 0.809E-02
DAV: 4 -0.112243456513E+03 0.19711E-02 -0.38673E-04 240 0.799E-02 0.224E-02
DAV: 5 -0.112248409057E+03 -0.49525E-02 -0.59437E-05 224 0.354E-02 0.140E-02
DAV: 6 -0.112248279053E+03 0.13000E-03 -0.32893E-05 208 0.237E-02 0.675E-03
DAV: 7 -0.112248714149E+03 -0.43510E-03 -0.32295E-06 200 0.864E-03 0.448E-03
DAV: 8 -0.112248678492E+03 0.35656E-04 -0.31602E-06 184 0.806E-03 0.140E-03
DAV: 9 -0.112248910070E+03 -0.23158E-03 -0.76014E-07 192 0.416E-03 0.795E-04
DAV: 10 -0.112248939772E+03 -0.29701E-04 -0.12022E-07 200 0.170E-03 0.512E-04
DAV: 11 -0.112248966373E+03 -0.26601E-04 -0.95053E-08 200 0.151E-03 0.263E-04
DAV: 12 -0.112248968176E+03 -0.18031E-05 -0.46329E-08 200 0.918E-04
365 F= -.11224897E+03 E0= -.11225090E+03 d E =-.912689E-03 mag= 2.0000
curvature: -20.55 expect dE=-0.441E-01 dE for cont linesearch -0.268E-04
trial: gam= 0.58995 g(F)= 0.215E-02 g(S)= 0.000E+00 ort = 0.406E-03 (trialstep = 0.183E+00)
search vector abs. value= 0.466E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112244679540E+03 0.42868E-02 -0.87927E-02 224 0.115E+00 0.695E-02
DAV: 2 -0.112247415415E+03 -0.27359E-02 -0.15959E-03 216 0.142E-01 0.439E-02
DAV: 3 -0.112248473685E+03 -0.10583E-02 -0.47115E-05 232 0.285E-02 0.229E-02
DAV: 4 -0.112247971330E+03 0.50236E-03 -0.26755E-05 232 0.218E-02 0.597E-03
DAV: 5 -0.112249133484E+03 -0.11622E-02 -0.49800E-06 184 0.102E-02 0.357E-03
DAV: 6 -0.112249237221E+03 -0.10374E-03 -0.13569E-06 184 0.558E-03 0.176E-03
DAV: 7 -0.112249300303E+03 -0.63083E-04 -0.46298E-07 192 0.297E-03 0.100E-03
DAV: 8 -0.112249310420E+03 -0.10116E-04 -0.12792E-07 192 0.174E-03 0.528E-04
DAV: 9 -0.112249352315E+03 -0.41895E-04 -0.90276E-08 184 0.151E-03 0.216E-04
DAV: 10 -0.112249360285E+03 -0.79698E-05 -0.22989E-08 216 0.662E-04
366 F= -.11224936E+03 E0= -.11225129E+03 d E =-.392109E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000392 1 .order -0.000386 -0.000437 -0.000335
step: 0.7326(harm= 0.7877) dis= 0.01070 next Energy= -112.249908 (dE=-0.939E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112235042982E+03 0.14309E-01 -0.79113E-01 208 0.345E+00 0.209E-01
DAV: 2 -0.112243720822E+03 -0.86778E-02 -0.14355E-02 224 0.425E-01 0.132E-01
DAV: 3 -0.112246995415E+03 -0.32746E-02 -0.41951E-04 224 0.847E-02 0.691E-02
DAV: 4 -0.112245555544E+03 0.14399E-02 -0.24053E-04 240 0.644E-02 0.183E-02
DAV: 5 -0.112249176199E+03 -0.36207E-02 -0.44609E-05 232 0.280E-02 0.109E-02
DAV: 6 -0.112249534408E+03 -0.35821E-03 -0.91456E-06 176 0.139E-02 0.531E-03
DAV: 7 -0.112249752186E+03 -0.21778E-03 -0.26682E-06 192 0.702E-03 0.290E-03
DAV: 8 -0.112249764770E+03 -0.12584E-04 -0.85098E-07 192 0.435E-03 0.136E-03
DAV: 9 -0.112249914083E+03 -0.14931E-03 -0.51505E-07 184 0.342E-03 0.605E-04
DAV: 10 -0.112249943227E+03 -0.29144E-04 -0.16187E-07 188 0.166E-03 0.460E-04
DAV: 11 -0.112249961353E+03 -0.18126E-04 -0.10046E-07 184 0.126E-03 0.297E-04
DAV: 12 -0.112249965386E+03 -0.40329E-05 -0.56420E-08 208 0.857E-04
367 F= -.11224997E+03 E0= -.11225190E+03 d E =-.997210E-03 mag= 2.0000
curvature: -7.64 expect dE=-0.138E-01 dE for cont linesearch -0.106E-04
trial: gam= 0.90028 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.254E-03 (trialstep = 0.293E+00)
search vector abs. value= 0.401E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243347337E+03 0.66140E-02 -0.20610E-01 208 0.177E+00 0.107E-01
DAV: 2 -0.112247474817E+03 -0.41275E-02 -0.36829E-03 216 0.216E-01 0.660E-02
DAV: 3 -0.112249223324E+03 -0.17485E-02 -0.95995E-05 224 0.424E-02 0.353E-02
DAV: 4 -0.112248314082E+03 0.90924E-03 -0.72456E-05 224 0.355E-02 0.932E-03
DAV: 5 -0.112250284057E+03 -0.19700E-02 -0.13413E-05 200 0.161E-02 0.587E-03
DAV: 6 -0.112250278453E+03 0.56040E-05 -0.40483E-06 184 0.866E-03
368 F= -.11225028E+03 E0= -.11225221E+03 d E =-.313067E-03 mag= 2.0000
trial-energy change: -0.000313 1 .order -0.000454 -0.000595 -0.000314
step: 0.6199(harm= 0.6199) dis= 0.00824 next Energy= -112.250595 (dE=-0.629E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242615324E+03 0.76687E-02 -0.25648E-01 208 0.197E+00 0.120E-01
DAV: 2 -0.112247278512E+03 -0.46632E-02 -0.45890E-03 220 0.241E-01 0.736E-02
DAV: 3 -0.112249233727E+03 -0.19552E-02 -0.11807E-04 216 0.470E-02 0.393E-02
DAV: 4 -0.112248251555E+03 0.98217E-03 -0.87489E-05 232 0.390E-02 0.103E-02
DAV: 5 -0.112250456781E+03 -0.22052E-02 -0.16235E-05 184 0.176E-02 0.643E-03
DAV: 6 -0.112250447713E+03 0.90682E-05 -0.48045E-06 184 0.941E-03
369 F= -.11225045E+03 E0= -.11225238E+03 d E =-.482327E-03 mag= 2.0000
curvature: -6.11 expect dE=-0.132E-01 dE for cont linesearch -0.793E-07
trial: gam= 1.31724 g(F)= 0.216E-02 g(S)= 0.000E+00 ort = 0.228E-04 (trialstep = 0.200E+00)
search vector abs. value= 0.717E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112244512361E+03 0.59444E-02 -0.16908E-01 208 0.160E+00 0.973E-02
DAV: 2 -0.112248301124E+03 -0.37888E-02 -0.30222E-03 220 0.196E-01 0.598E-02
DAV: 3 -0.112249959100E+03 -0.16580E-02 -0.79674E-05 224 0.406E-02 0.324E-02
DAV: 4 -0.112249098606E+03 0.86049E-03 -0.63497E-05 232 0.330E-02 0.942E-03
DAV: 5 -0.112250863186E+03 -0.17646E-02 -0.10731E-05 184 0.156E-02 0.578E-03
DAV: 6 -0.112250819908E+03 0.43278E-04 -0.80001E-06 184 0.118E-02 0.306E-03
DAV: 7 -0.112250971679E+03 -0.15177E-03 -0.12745E-06 196 0.560E-03 0.204E-03
DAV: 8 -0.112250918028E+03 0.53651E-04 -0.95882E-07 184 0.470E-03 0.102E-03
DAV: 9 -0.112251017797E+03 -0.99769E-04 -0.29085E-07 200 0.247E-03 0.730E-04
DAV: 10 -0.112251027461E+03 -0.96644E-05 -0.53294E-08 216 0.105E-03
370 F= -.11225103E+03 E0= -.11225296E+03 d E =-.579748E-03 mag= 2.0000
trial-energy change: -0.000580 1 .order -0.000367 -0.000438 -0.000295
step: 0.6097(harm= 0.6097) dis= 0.01094 next Energy= -112.251116 (dE=-0.668E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112237606590E+03 0.13411E-01 -0.70757E-01 208 0.328E+00 0.199E-01
DAV: 2 -0.112245598754E+03 -0.79922E-02 -0.12615E-02 216 0.401E-01 0.122E-01
DAV: 3 -0.112249057322E+03 -0.34586E-02 -0.33322E-04 232 0.826E-02 0.667E-02
DAV: 4 -0.112247258902E+03 0.17984E-02 -0.27567E-04 224 0.686E-02 0.194E-02
DAV: 5 -0.112250975633E+03 -0.37167E-02 -0.47169E-05 232 0.313E-02 0.118E-02
DAV: 6 -0.112250808003E+03 0.16763E-03 -0.29060E-05 208 0.220E-02 0.634E-03
DAV: 7 -0.112251204677E+03 -0.39667E-03 -0.36364E-06 192 0.102E-02 0.392E-03
DAV: 8 -0.112251103708E+03 0.10097E-03 -0.42990E-06 176 0.897E-03 0.220E-03
DAV: 9 -0.112251321078E+03 -0.21737E-03 -0.84001E-07 196 0.432E-03 0.142E-03
DAV: 10 -0.112251337747E+03 -0.16669E-04 -0.19819E-07 192 0.211E-03 0.708E-04
DAV: 11 -0.112251357609E+03 -0.19862E-04 -0.25320E-07 200 0.216E-03 0.536E-04
DAV: 12 -0.112251358831E+03 -0.12214E-05 -0.11507E-07 208 0.135E-03
371 F= -.11225136E+03 E0= -.11225329E+03 d E =-.911117E-03 mag= 2.0000
curvature: -9.98 expect dE=-0.306E-01 dE for cont linesearch -0.479E-06
trial: gam= 1.32257 g(F)= 0.307E-02 g(S)= 0.000E+00 ort =-0.587E-04 (trialstep = 0.158E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112245007415E+03 0.63502E-02 -0.17427E-01 224 0.162E+00 0.996E-02
DAV: 2 -0.112248928599E+03 -0.39212E-02 -0.30646E-03 216 0.196E-01 0.624E-02
DAV: 3 -0.112250574161E+03 -0.16456E-02 -0.91663E-05 232 0.442E-02 0.330E-02
DAV: 4 -0.112249792291E+03 0.78187E-03 -0.73623E-05 224 0.347E-02 0.106E-02
DAV: 5 -0.112251543899E+03 -0.17516E-02 -0.10165E-05 200 0.164E-02 0.665E-03
DAV: 6 -0.112251500750E+03 0.43149E-04 -0.11889E-05 200 0.142E-02 0.367E-03
DAV: 7 -0.112251710834E+03 -0.21008E-03 -0.13311E-06 184 0.580E-03 0.245E-03
DAV: 8 -0.112251653378E+03 0.57456E-04 -0.13089E-06 168 0.500E-03 0.997E-04
DAV: 9 -0.112251758295E+03 -0.10492E-03 -0.28313E-07 184 0.247E-03 0.783E-04
DAV: 10 -0.112251765763E+03 -0.74679E-05 -0.41961E-08 208 0.102E-03
372 F= -.11225177E+03 E0= -.11225370E+03 d E =-.406933E-03 mag= 2.0000
trial-energy change: -0.000407 1 .order -0.000405 -0.000471 -0.000339
step: 0.5630(harm= 0.5630) dis= 0.01429 next Energy= -112.252201 (dE=-0.842E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112233817358E+03 0.17941E-01 -0.11531E+00 208 0.416E+00 0.257E-01
DAV: 2 -0.112244530341E+03 -0.10713E-01 -0.20329E-02 216 0.506E-01 0.161E-01
DAV: 3 -0.112248835058E+03 -0.43047E-02 -0.60287E-04 232 0.113E-01 0.855E-02
DAV: 4 -0.112246886364E+03 0.19487E-02 -0.49370E-04 232 0.896E-02 0.275E-02
DAV: 5 -0.112251581887E+03 -0.46955E-02 -0.70946E-05 232 0.413E-02 0.166E-02
DAV: 6 -0.112251477915E+03 0.10397E-03 -0.59790E-05 232 0.323E-02 0.852E-03
DAV: 7 -0.112252022356E+03 -0.54444E-03 -0.60000E-06 184 0.128E-02 0.541E-03
DAV: 8 -0.112251912898E+03 0.10946E-03 -0.74654E-06 176 0.115E-02 0.274E-03
DAV: 9 -0.112252183978E+03 -0.27108E-03 -0.12443E-06 192 0.532E-03 0.185E-03
DAV: 10 -0.112252203322E+03 -0.19344E-04 -0.27757E-07 192 0.269E-03 0.926E-04
DAV: 11 -0.112252241919E+03 -0.38596E-04 -0.29453E-07 208 0.250E-03 0.399E-04
DAV: 12 -0.112252244897E+03 -0.29787E-05 -0.11804E-07 200 0.139E-03
373 F= -.11225224E+03 E0= -.11225418E+03 d E =-.886067E-03 mag= 2.0000
curvature: -12.08 expect dE=-0.200E-01 dE for cont linesearch -0.328E-06
trial: gam= 0.50545 g(F)= 0.165E-02 g(S)= 0.000E+00 ort =-0.590E-04 (trialstep = 0.239E+00)
search vector abs. value= 0.344E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112247364250E+03 0.48777E-02 -0.11614E-01 224 0.132E+00 0.819E-02
DAV: 2 -0.112250396779E+03 -0.30325E-02 -0.21191E-03 224 0.164E-01 0.493E-02
DAV: 3 -0.112251607391E+03 -0.12106E-02 -0.59958E-05 232 0.332E-02 0.263E-02
DAV: 4 -0.112250917556E+03 0.68983E-03 -0.41301E-05 224 0.272E-02 0.716E-03
DAV: 5 -0.112252362385E+03 -0.14448E-02 -0.61734E-06 176 0.121E-02 0.473E-03
DAV: 6 -0.112252372497E+03 -0.10112E-04 -0.26658E-06 184 0.760E-03 0.231E-03
DAV: 7 -0.112252496462E+03 -0.12397E-03 -0.92340E-07 184 0.410E-03 0.149E-03
DAV: 8 -0.112252500143E+03 -0.36814E-05 -0.20839E-07 184 0.220E-03
374 F= -.11225250E+03 E0= -.11225443E+03 d E =-.255246E-03 mag= 2.0000
trial-energy change: -0.000255 1 .order -0.000306 -0.000387 -0.000224
step: 0.5680(harm= 0.5680) dis= 0.00689 next Energy= -112.252705 (dE=-0.460E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112245444163E+03 0.70523E-02 -0.22107E-01 208 0.182E+00 0.113E-01
DAV: 2 -0.112249676769E+03 -0.42326E-02 -0.40362E-03 216 0.226E-01 0.680E-02
DAV: 3 -0.112251367501E+03 -0.16907E-02 -0.11504E-04 232 0.458E-02 0.363E-02
DAV: 4 -0.112250438988E+03 0.92851E-03 -0.78344E-05 224 0.375E-02 0.987E-03
DAV: 5 -0.112252434654E+03 -0.19957E-02 -0.11856E-05 184 0.161E-02 0.661E-03
DAV: 6 -0.112252462325E+03 -0.27671E-04 -0.45837E-06 184 0.975E-03 0.324E-03
DAV: 7 -0.112252638037E+03 -0.17571E-03 -0.16723E-06 172 0.545E-03 0.204E-03
DAV: 8 -0.112252640568E+03 -0.25310E-05 -0.38241E-07 192 0.284E-03
375 F= -.11225264E+03 E0= -.11225457E+03 d E =-.395670E-03 mag= 2.0000
curvature: -6.02 expect dE=-0.724E-02 dE for cont linesearch -0.172E-06
trial: gam= 0.69249 g(F)= 0.120E-02 g(S)= 0.000E+00 ort = 0.314E-04 (trialstep = 0.305E+00)
search vector abs. value= 0.177E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112248409571E+03 0.42285E-02 -0.11061E-01 208 0.130E+00 0.806E-02
DAV: 2 -0.112251138101E+03 -0.27285E-02 -0.20488E-03 224 0.163E-01 0.459E-02
DAV: 3 -0.112252348372E+03 -0.12103E-02 -0.50254E-05 232 0.301E-02 0.254E-02
DAV: 4 -0.112251625677E+03 0.72269E-03 -0.34118E-05 232 0.257E-02 0.629E-03
DAV: 5 -0.112252800053E+03 -0.11744E-02 -0.72546E-06 184 0.117E-02 0.396E-03
DAV: 6 -0.112252977946E+03 -0.17789E-03 -0.11526E-06 176 0.524E-03 0.217E-03
DAV: 7 -0.112252976994E+03 0.95186E-06 -0.80072E-07 192 0.364E-03
376 F= -.11225298E+03 E0= -.11225491E+03 d E =-.336426E-03 mag= 2.0000
trial-energy change: -0.000336 1 .order -0.000310 -0.000373 -0.000247
step: 0.9021(harm= 0.9021) dis= 0.00754 next Energy= -112.253193 (dE=-0.552E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243791867E+03 0.91861E-02 -0.42563E-01 208 0.255E+00 0.158E-01
DAV: 2 -0.112249312037E+03 -0.55202E-02 -0.78825E-03 216 0.318E-01 0.899E-02
DAV: 3 -0.112251772197E+03 -0.24602E-02 -0.19035E-04 236 0.586E-02 0.499E-02
DAV: 4 -0.112250337668E+03 0.14345E-02 -0.13227E-04 224 0.507E-02 0.123E-02
DAV: 5 -0.112252744755E+03 -0.24071E-02 -0.29617E-05 216 0.222E-02 0.814E-03
DAV: 6 -0.112253117356E+03 -0.37260E-03 -0.31407E-06 184 0.851E-03 0.428E-03
DAV: 7 -0.112253130312E+03 -0.12956E-04 -0.21126E-06 192 0.593E-03 0.201E-03
DAV: 8 -0.112253218674E+03 -0.88362E-04 -0.48844E-07 192 0.343E-03 0.128E-03
DAV: 9 -0.112253258199E+03 -0.39525E-04 -0.32137E-07 184 0.303E-03 0.550E-04
DAV: 10 -0.112253276301E+03 -0.18102E-04 -0.13232E-07 208 0.160E-03 0.470E-04
DAV: 11 -0.112253289045E+03 -0.12744E-04 -0.71387E-08 184 0.114E-03 0.256E-04
DAV: 12 -0.112253285792E+03 0.32525E-05 -0.52457E-08 192 0.805E-04
377 F= -.11225329E+03 E0= -.11225522E+03 d E =-.645225E-03 mag= 2.0000
curvature: -6.54 expect dE=-0.873E-02 dE for cont linesearch -0.175E-06
trial: gam= 1.18024 g(F)= 0.134E-02 g(S)= 0.000E+00 ort =-0.218E-04 (trialstep = 0.289E+00)
search vector abs. value= 0.260E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112248364471E+03 0.49246E-02 -0.13141E-01 208 0.141E+00 0.859E-02
DAV: 2 -0.112251395247E+03 -0.30308E-02 -0.24107E-03 216 0.175E-01 0.523E-02
DAV: 3 -0.112252697107E+03 -0.13019E-02 -0.57422E-05 224 0.338E-02 0.286E-02
DAV: 4 -0.112251884663E+03 0.81244E-03 -0.58627E-05 228 0.321E-02 0.829E-03
DAV: 5 -0.112253432505E+03 -0.15478E-02 -0.93523E-06 192 0.143E-02 0.576E-03
DAV: 6 -0.112253275248E+03 0.15726E-03 -0.53777E-06 184 0.937E-03 0.242E-03
DAV: 7 -0.112253481025E+03 -0.20578E-03 -0.10641E-06 176 0.429E-03 0.167E-03
DAV: 8 -0.112253465416E+03 0.15609E-04 -0.26099E-07 200 0.250E-03 0.846E-04
DAV: 9 -0.112253526982E+03 -0.61565E-04 -0.16475E-07 184 0.197E-03 0.309E-04
DAV: 10 -0.112253534148E+03 -0.71661E-05 -0.45656E-08 200 0.936E-04
378 F= -.11225353E+03 E0= -.11225547E+03 d E =-.248355E-03 mag= 2.0000
trial-energy change: -0.000248 1 .order -0.000259 -0.000379 -0.000139
step: 0.4563(harm= 0.4563) dis= 0.00506 next Energy= -112.253585 (dE=-0.299E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112250689671E+03 0.28373E-02 -0.43717E-02 208 0.814E-01 0.496E-02
DAV: 2 -0.112252399646E+03 -0.17100E-02 -0.80236E-04 216 0.101E-01 0.302E-02
DAV: 3 -0.112253126424E+03 -0.72678E-03 -0.18309E-05 192 0.197E-02 0.165E-02
DAV: 4 -0.112252644360E+03 0.48206E-03 -0.21767E-05 212 0.195E-02 0.484E-03
DAV: 5 -0.112253554455E+03 -0.91010E-03 -0.36137E-06 176 0.878E-03 0.346E-03
DAV: 6 -0.112253440463E+03 0.11399E-03 -0.17819E-06 180 0.563E-03 0.150E-03
DAV: 7 -0.112253546607E+03 -0.10614E-03 -0.47847E-07 176 0.291E-03 0.101E-03
DAV: 8 -0.112253539436E+03 0.71719E-05 -0.13219E-07 184 0.163E-03
379 F= -.11225354E+03 E0= -.11225547E+03 d E =-.253643E-03 mag= 2.0000
curvature: -4.53 expect dE=-0.665E-02 dE for cont linesearch -0.811E-08
trial: gam= 1.03596 g(F)= 0.147E-02 g(S)= 0.000E+00 ort = 0.682E-05 (trialstep = 0.286E+00)
search vector abs. value= 0.294E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112248690324E+03 0.48563E-02 -0.13275E-01 208 0.141E+00 0.879E-02
DAV: 2 -0.112251739118E+03 -0.30488E-02 -0.24507E-03 216 0.176E-01 0.558E-02
DAV: 3 -0.112253140591E+03 -0.14015E-02 -0.75680E-05 232 0.402E-02 0.308E-02
DAV: 4 -0.112252364915E+03 0.77568E-03 -0.78234E-05 240 0.358E-02 0.112E-02
DAV: 5 -0.112253676940E+03 -0.13120E-02 -0.11051E-05 200 0.168E-02 0.706E-03
DAV: 6 -0.112253650661E+03 0.26279E-04 -0.14514E-05 216 0.149E-02 0.395E-03
DAV: 7 -0.112253831159E+03 -0.18050E-03 -0.13191E-06 184 0.556E-03 0.264E-03
DAV: 8 -0.112253818579E+03 0.12580E-04 -0.10332E-06 192 0.438E-03 0.884E-04
DAV: 9 -0.112253882616E+03 -0.64036E-04 -0.27933E-07 200 0.230E-03 0.633E-04
DAV: 10 -0.112253893636E+03 -0.11020E-04 -0.62026E-08 208 0.957E-04 0.638E-04
DAV: 11 -0.112253905050E+03 -0.11414E-04 -0.26575E-08 200 0.859E-04 0.328E-04
DAV: 12 -0.112253907001E+03 -0.19511E-05 -0.34923E-08 200 0.803E-04
380 F= -.11225391E+03 E0= -.11225584E+03 d E =-.367565E-03 mag= 2.0000
trial-energy change: -0.000368 1 .order -0.000333 -0.000421 -0.000244
step: 0.6796(harm= 0.6796) dis= 0.00787 next Energy= -112.254041 (dE=-0.501E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112246721914E+03 0.71831E-02 -0.25273E-01 208 0.194E+00 0.121E-01
DAV: 2 -0.112250976949E+03 -0.42550E-02 -0.46755E-03 224 0.243E-01 0.770E-02
DAV: 3 -0.112252954104E+03 -0.19772E-02 -0.14317E-04 232 0.554E-02 0.426E-02
DAV: 4 -0.112251881324E+03 0.10728E-02 -0.15053E-04 240 0.494E-02 0.156E-02
DAV: 5 -0.112253710528E+03 -0.18292E-02 -0.21900E-05 208 0.230E-02 0.952E-03
DAV: 6 -0.112253699055E+03 0.11472E-04 -0.22553E-05 224 0.188E-02 0.492E-03
DAV: 7 -0.112253923272E+03 -0.22422E-03 -0.20886E-06 184 0.694E-03 0.327E-03
DAV: 8 -0.112253916866E+03 0.64063E-05 -0.17091E-06 192 0.560E-03
381 F= -.11225392E+03 E0= -.11225585E+03 d E =-.377430E-03 mag= 2.0000
curvature: -6.77 expect dE=-0.101E-01 dE for cont linesearch -0.210E-05
trial: gam= 1.15186 g(F)= 0.149E-02 g(S)= 0.000E+00 ort =-0.954E-04 (trialstep = 0.266E+00)
search vector abs. value= 0.402E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112248842604E+03 0.50807E-02 -0.16705E-01 208 0.158E+00 0.958E-02
DAV: 2 -0.112252039842E+03 -0.31972E-02 -0.29175E-03 224 0.192E-01 0.594E-02
DAV: 3 -0.112253363726E+03 -0.13239E-02 -0.81387E-05 228 0.386E-02 0.318E-02
DAV: 4 -0.112252650525E+03 0.71320E-03 -0.67692E-05 228 0.342E-02 0.963E-03
DAV: 5 -0.112254171437E+03 -0.15209E-02 -0.10457E-05 184 0.153E-02 0.624E-03
DAV: 6 -0.112254091658E+03 0.79778E-04 -0.67869E-06 192 0.110E-02 0.274E-03
DAV: 7 -0.112254262547E+03 -0.17089E-03 -0.11817E-06 180 0.452E-03 0.194E-03
DAV: 8 -0.112254238376E+03 0.24171E-04 -0.32928E-07 200 0.275E-03 0.878E-04
DAV: 9 -0.112254313537E+03 -0.75161E-04 -0.23101E-07 176 0.222E-03 0.341E-04
DAV: 10 -0.112254318321E+03 -0.47838E-05 -0.54929E-08 200 0.975E-04
382 F= -.11225432E+03 E0= -.11225625E+03 d E =-.401455E-03 mag= 2.0000
trial-energy change: -0.000401 1 .order -0.000305 -0.000368 -0.000242
step: 0.7793(harm= 0.7793) dis= 0.01118 next Energy= -112.254456 (dE=-0.539E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243524266E+03 0.10789E-01 -0.62246E-01 208 0.305E+00 0.185E-01
DAV: 2 -0.112249943521E+03 -0.64193E-02 -0.10853E-02 224 0.370E-01 0.115E-01
DAV: 3 -0.112252546281E+03 -0.26028E-02 -0.30105E-04 232 0.742E-02 0.615E-02
DAV: 4 -0.112251214469E+03 0.13318E-02 -0.25215E-04 240 0.654E-02 0.186E-02
DAV: 5 -0.112254199496E+03 -0.29850E-02 -0.39380E-05 216 0.285E-02 0.116E-02
DAV: 6 -0.112254086942E+03 0.11255E-03 -0.22378E-05 224 0.195E-02 0.539E-03
DAV: 7 -0.112254390947E+03 -0.30401E-03 -0.21863E-06 184 0.657E-03 0.357E-03
DAV: 8 -0.112254362584E+03 0.28363E-04 -0.14854E-06 200 0.545E-03 0.122E-03
DAV: 9 -0.112254519674E+03 -0.15709E-03 -0.47633E-07 192 0.317E-03 0.595E-04
DAV: 10 -0.112254524207E+03 -0.45329E-05 -0.94488E-08 192 0.122E-03
383 F= -.11225452E+03 E0= -.11225646E+03 d E =-.607341E-03 mag= 2.0000
curvature: -11.34 expect dE=-0.161E-01 dE for cont linesearch -0.651E-06
trial: gam= 0.66807 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.481E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112250095683E+03 0.44240E-02 -0.18004E-01 216 0.167E+00 0.108E-01
DAV: 2 -0.112252940978E+03 -0.28453E-02 -0.35771E-03 224 0.214E-01 0.592E-02
DAV: 3 -0.112254272902E+03 -0.13319E-02 -0.90863E-05 240 0.396E-02 0.333E-02
DAV: 4 -0.112253427846E+03 0.84506E-03 -0.57537E-05 224 0.331E-02 0.832E-03
DAV: 5 -0.112254706708E+03 -0.12789E-02 -0.12700E-05 208 0.153E-02 0.517E-03
DAV: 6 -0.112254856047E+03 -0.14934E-03 -0.18756E-06 184 0.590E-03 0.278E-03
DAV: 7 -0.112254857879E+03 -0.18321E-05 -0.68520E-07 192 0.326E-03
384 F= -.11225486E+03 E0= -.11225679E+03 d E =-.333673E-03 mag= 2.0000
trial-energy change: -0.000334 1 .order -0.000393 -0.000537 -0.000250
step: 0.6899(harm= 0.6899) dis= 0.00775 next Energy= -112.255026 (dE=-0.502E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112250823209E+03 0.40328E-02 -0.13682E-01 216 0.146E+00 0.941E-02
DAV: 2 -0.112253291668E+03 -0.24685E-02 -0.27203E-03 232 0.187E-01 0.516E-02
DAV: 3 -0.112254445726E+03 -0.11541E-02 -0.68634E-05 236 0.345E-02 0.291E-02
DAV: 4 -0.112253698551E+03 0.74717E-03 -0.43826E-05 224 0.290E-02 0.722E-03
DAV: 5 -0.112254821785E+03 -0.11232E-02 -0.93999E-06 184 0.136E-02 0.442E-03
DAV: 6 -0.112254952365E+03 -0.13058E-03 -0.18272E-06 176 0.588E-03 0.239E-03
DAV: 7 -0.112254958762E+03 -0.63966E-05 -0.54477E-07 192 0.296E-03
385 F= -.11225496E+03 E0= -.11225689E+03 d E =-.434555E-03 mag= 2.0000
curvature: -4.61 expect dE=-0.563E-02 dE for cont linesearch -0.127E-06
trial: gam= 0.95909 g(F)= 0.122E-02 g(S)= 0.000E+00 ort =-0.231E-04 (trialstep = 0.433E+00)
search vector abs. value= 0.191E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112250278172E+03 0.46742E-02 -0.22731E-01 208 0.188E+00 0.114E-01
DAV: 2 -0.112253296386E+03 -0.30182E-02 -0.42673E-03 220 0.232E-01 0.666E-02
DAV: 3 -0.112254576150E+03 -0.12798E-02 -0.11912E-04 248 0.439E-02 0.365E-02
DAV: 4 -0.112253844104E+03 0.73205E-03 -0.70382E-05 224 0.355E-02 0.958E-03
DAV: 5 -0.112255217780E+03 -0.13737E-02 -0.12473E-05 200 0.152E-02 0.601E-03
DAV: 6 -0.112255295933E+03 -0.78153E-04 -0.34534E-06 184 0.800E-03 0.295E-03
DAV: 7 -0.112255355172E+03 -0.59239E-04 -0.11773E-06 196 0.441E-03 0.169E-03
DAV: 8 -0.112255371676E+03 -0.16504E-04 -0.29459E-07 184 0.257E-03 0.904E-04
DAV: 9 -0.112255406617E+03 -0.34941E-04 -0.18832E-07 200 0.204E-03 0.316E-04
DAV: 10 -0.112255415551E+03 -0.89341E-05 -0.48620E-08 216 0.904E-04
386 F= -.11225542E+03 E0= -.11225735E+03 d E =-.456790E-03 mag= 2.0000
trial-energy change: -0.000457 1 .order -0.000421 -0.000519 -0.000322
step: 1.1394(harm= 1.1394) dis= 0.01219 next Energy= -112.255642 (dE=-0.683E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112246915272E+03 0.84913E-02 -0.60522E-01 208 0.306E+00 0.186E-01
DAV: 2 -0.112252068381E+03 -0.51531E-02 -0.11380E-02 224 0.379E-01 0.109E-01
DAV: 3 -0.112254195588E+03 -0.21272E-02 -0.31497E-04 232 0.717E-02 0.597E-02
DAV: 4 -0.112253034885E+03 0.11607E-02 -0.19008E-04 240 0.577E-02 0.160E-02
DAV: 5 -0.112255318338E+03 -0.22835E-02 -0.33149E-05 216 0.242E-02 0.989E-03
DAV: 6 -0.112255421916E+03 -0.10358E-03 -0.83370E-06 192 0.124E-02 0.484E-03
DAV: 7 -0.112255528281E+03 -0.10636E-03 -0.22807E-06 184 0.629E-03 0.270E-03
DAV: 8 -0.112255556436E+03 -0.28155E-04 -0.66762E-07 192 0.394E-03 0.132E-03
DAV: 9 -0.112255625194E+03 -0.68757E-04 -0.39967E-07 184 0.290E-03 0.482E-04
DAV: 10 -0.112255635977E+03 -0.10783E-04 -0.10405E-07 208 0.131E-03 0.348E-04
DAV: 11 -0.112255646861E+03 -0.10885E-04 -0.58902E-08 192 0.908E-04 0.190E-04
DAV: 12 -0.112255646831E+03 0.30633E-07 -0.24873E-08 200 0.520E-04
387 F= -.11225565E+03 E0= -.11225758E+03 d E =-.688069E-03 mag= 2.0000
curvature: -9.06 expect dE=-0.165E-01 dE for cont linesearch -0.427E-07
trial: gam= 1.40300 g(F)= 0.183E-02 g(S)= 0.000E+00 ort = 0.948E-05 (trialstep = 0.278E+00)
search vector abs. value= 0.394E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112251677689E+03 0.39692E-02 -0.18520E-01 208 0.168E+00 0.103E-01
DAV: 2 -0.112254244032E+03 -0.25663E-02 -0.35171E-03 224 0.211E-01 0.640E-02
DAV: 3 -0.112255400476E+03 -0.11564E-02 -0.11112E-04 244 0.462E-02 0.354E-02
DAV: 4 -0.112254769106E+03 0.63137E-03 -0.99060E-05 232 0.399E-02 0.126E-02
DAV: 5 -0.112255851719E+03 -0.10826E-02 -0.14768E-05 192 0.182E-02 0.798E-03
DAV: 6 -0.112255833323E+03 0.18396E-04 -0.17265E-05 208 0.156E-02 0.427E-03
DAV: 7 -0.112255947150E+03 -0.11383E-03 -0.16356E-06 192 0.606E-03 0.256E-03
DAV: 8 -0.112255939161E+03 0.79891E-05 -0.11947E-06 172 0.458E-03
388 F= -.11225594E+03 E0= -.11225787E+03 d E =-.292330E-03 mag= 2.0000
trial-energy change: -0.000292 1 .order -0.000383 -0.000511 -0.000255
step: 0.5545(harm= 0.5545) dis= 0.00831 next Energy= -112.256157 (dE=-0.510E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112251791046E+03 0.41561E-02 -0.18319E-01 216 0.167E+00 0.102E-01
DAV: 2 -0.112254345288E+03 -0.25542E-02 -0.34928E-03 224 0.210E-01 0.637E-02
DAV: 3 -0.112255503152E+03 -0.11579E-02 -0.10939E-04 228 0.460E-02 0.353E-02
DAV: 4 -0.112254871257E+03 0.63190E-03 -0.99691E-05 240 0.399E-02 0.127E-02
DAV: 5 -0.112255961078E+03 -0.10898E-02 -0.14536E-05 192 0.181E-02 0.806E-03
DAV: 6 -0.112255927347E+03 0.33731E-04 -0.17076E-05 204 0.155E-02 0.417E-03
DAV: 7 -0.112256044737E+03 -0.11739E-03 -0.15939E-06 192 0.597E-03 0.254E-03
DAV: 8 -0.112256038640E+03 0.60973E-05 -0.11556E-06 184 0.453E-03
389 F= -.11225604E+03 E0= -.11225797E+03 d E =-.391809E-03 mag= 2.0000
curvature: -5.94 expect dE=-0.573E-02 dE for cont linesearch -0.114E-06
trial: gam= 0.53833 g(F)= 0.965E-03 g(S)= 0.000E+00 ort =-0.275E-04 (trialstep = 0.333E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112253830969E+03 0.22138E-02 -0.86515E-02 240 0.115E+00 0.726E-02
DAV: 2 -0.112255323091E+03 -0.14921E-02 -0.17245E-03 220 0.147E-01 0.449E-02
DAV: 3 -0.112256010459E+03 -0.68737E-03 -0.47119E-05 240 0.323E-02 0.253E-02
DAV: 4 -0.112255614651E+03 0.39581E-03 -0.51094E-05 220 0.302E-02 0.854E-03
DAV: 5 -0.112256209065E+03 -0.59441E-03 -0.85674E-06 208 0.135E-02 0.552E-03
DAV: 6 -0.112256245339E+03 -0.36273E-04 -0.57646E-06 184 0.957E-03 0.235E-03
DAV: 7 -0.112256275418E+03 -0.30079E-04 -0.92029E-07 208 0.420E-03 0.148E-03
DAV: 8 -0.112256261399E+03 0.14019E-04 -0.35671E-07 180 0.274E-03 0.889E-04
DAV: 9 -0.112256297789E+03 -0.36390E-04 -0.11083E-07 216 0.153E-03 0.565E-04
DAV: 10 -0.112256295161E+03 0.26277E-05 -0.40981E-08 200 0.951E-04
390 F= -.11225630E+03 E0= -.11225823E+03 d E =-.256521E-03 mag= 2.0000
trial-energy change: -0.000257 1 .order -0.000213 -0.000317 -0.000108
step: 0.4019(harm= 0.5067) dis= 0.00328 next Energy= -112.256307 (dE=-0.268E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255887117E+03 0.41067E-03 -0.36685E-03 232 0.238E-01 0.149E-02
DAV: 2 -0.112256159181E+03 -0.27206E-03 -0.73219E-05 232 0.303E-02 0.927E-03
DAV: 3 -0.112256274771E+03 -0.11559E-03 -0.17124E-06 184 0.693E-03 0.525E-03
DAV: 4 -0.112256191392E+03 0.83379E-04 -0.28630E-06 184 0.732E-03 0.185E-03
DAV: 5 -0.112256312186E+03 -0.12079E-03 -0.63287E-07 184 0.360E-03 0.134E-03
DAV: 6 -0.112256304351E+03 0.78352E-05 -0.30288E-07 192 0.262E-03
391 F= -.11225630E+03 E0= -.11225824E+03 d E =-.265711E-03 mag= 2.0000
curvature: -2.09 expect dE=-0.175E-02 dE for cont linesearch -0.674E-05
ZBRENT: increasing intervall
opt : 0.5391 next Energy= -112.256314 (dE=-0.276E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255388675E+03 0.92351E-03 -0.14667E-02 216 0.475E-01 0.299E-02
DAV: 2 -0.112255962716E+03 -0.57404E-03 -0.29094E-04 232 0.603E-02 0.184E-02
DAV: 3 -0.112256216808E+03 -0.25409E-03 -0.69275E-06 176 0.134E-02 0.105E-02
DAV: 4 -0.112256037240E+03 0.17957E-03 -0.11061E-05 176 0.144E-02 0.366E-03
DAV: 5 -0.112256312072E+03 -0.27483E-03 -0.24109E-06 176 0.685E-03 0.270E-03
DAV: 6 -0.112256288237E+03 0.23836E-04 -0.10808E-06 168 0.491E-03 0.973E-04
DAV: 7 -0.112256314527E+03 -0.26290E-04 -0.24178E-07 192 0.204E-03 0.641E-04
DAV: 8 -0.112256307234E+03 0.72925E-05 -0.50912E-08 200 0.106E-03
392 F= -.11225631E+03 E0= -.11225824E+03 d E =-.268594E-03 mag= 2.0000
curvature: -3.14 expect dE=-0.446E-02 dE for cont linesearch -0.101E-05
trial: gam= 1.50772 g(F)= 0.142E-02 g(S)= 0.000E+00 ort =-0.630E-04 (trialstep = 0.158E+00)
search vector abs. value= 0.293E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112254920690E+03 0.13938E-02 -0.45673E-02 220 0.835E-01 0.528E-02
DAV: 2 -0.112255879923E+03 -0.95923E-03 -0.89533E-04 224 0.106E-01 0.318E-02
DAV: 3 -0.112256304017E+03 -0.42409E-03 -0.23254E-05 216 0.236E-02 0.179E-02
DAV: 4 -0.112256036504E+03 0.26751E-03 -0.30456E-05 208 0.236E-02 0.633E-03
DAV: 5 -0.112256448924E+03 -0.41242E-03 -0.49996E-06 176 0.102E-02 0.429E-03
DAV: 6 -0.112256454701E+03 -0.57772E-05 -0.36269E-06 180 0.795E-03
393 F= -.11225645E+03 E0= -.11225839E+03 d E =-.147467E-03 mag= 2.0000
trial-energy change: -0.000147 1 .order -0.000182 -0.000209 -0.000154
step: 0.6006(harm= 0.6006) dis= 0.00725 next Energy= -112.256705 (dE=-0.398E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112251738802E+03 0.47101E-02 -0.35942E-01 208 0.234E+00 0.149E-01
DAV: 2 -0.112254738494E+03 -0.29997E-02 -0.70639E-03 220 0.296E-01 0.894E-02
DAV: 3 -0.112256020183E+03 -0.12817E-02 -0.18149E-04 212 0.660E-02 0.501E-02
DAV: 4 -0.112255337438E+03 0.68274E-03 -0.21255E-04 232 0.618E-02 0.177E-02
DAV: 5 -0.112256475196E+03 -0.11378E-02 -0.36443E-05 224 0.264E-02 0.112E-02
DAV: 6 -0.112256533237E+03 -0.58041E-04 -0.19404E-05 224 0.173E-02 0.503E-03
DAV: 7 -0.112256607943E+03 -0.74706E-04 -0.21901E-06 184 0.709E-03 0.283E-03
DAV: 8 -0.112256592236E+03 0.15706E-04 -0.13769E-06 184 0.485E-03 0.188E-03
DAV: 9 -0.112256654486E+03 -0.62249E-04 -0.31923E-07 192 0.257E-03 0.104E-03
DAV: 10 -0.112256654104E+03 0.38118E-06 -0.16039E-07 192 0.185E-03
394 F= -.11225665E+03 E0= -.11225859E+03 d E =-.346870E-03 mag= 2.0000
curvature: -6.65 expect dE=-0.802E-02 dE for cont linesearch -0.231E-06
trial: gam= 0.72066 g(F)= 0.121E-02 g(S)= 0.000E+00 ort =-0.319E-04 (trialstep = 0.246E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255332627E+03 0.13219E-02 -0.62217E-02 216 0.967E-01 0.594E-02
DAV: 2 -0.112256296416E+03 -0.96379E-03 -0.11630E-03 224 0.120E-01 0.351E-02
DAV: 3 -0.112256652329E+03 -0.35591E-03 -0.35191E-05 232 0.236E-02 0.188E-02
DAV: 4 -0.112256444912E+03 0.20742E-03 -0.16830E-05 208 0.180E-02 0.490E-03
DAV: 5 -0.112256797076E+03 -0.35216E-03 -0.35029E-06 184 0.784E-03 0.301E-03
DAV: 6 -0.112256878303E+03 -0.81227E-04 -0.85143E-07 184 0.438E-03 0.159E-03
DAV: 7 -0.112256883512E+03 -0.52089E-05 -0.35621E-07 200 0.254E-03
395 F= -.11225688E+03 E0= -.11225882E+03 d E =-.229407E-03 mag= 2.0000
trial-energy change: -0.000229 1 .order -0.000252 -0.000292 -0.000213
step: 0.9154(harm= 0.9154) dis= 0.00896 next Energy= -112.257196 (dE=-0.542E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112252327685E+03 0.45506E-02 -0.45883E-01 208 0.263E+00 0.162E-01
DAV: 2 -0.112255303502E+03 -0.29758E-02 -0.85984E-03 232 0.327E-01 0.954E-02
DAV: 3 -0.112256349942E+03 -0.10464E-02 -0.26461E-04 244 0.642E-02 0.515E-02
DAV: 4 -0.112255823955E+03 0.52599E-03 -0.13167E-04 232 0.489E-02 0.140E-02
DAV: 5 -0.112256857540E+03 -0.10336E-02 -0.23037E-05 208 0.197E-02 0.848E-03
DAV: 6 -0.112257062800E+03 -0.20526E-03 -0.55023E-06 192 0.105E-02 0.422E-03
DAV: 7 -0.112257100106E+03 -0.37306E-04 -0.18009E-06 196 0.569E-03 0.234E-03
DAV: 8 -0.112257125944E+03 -0.25838E-04 -0.49666E-07 176 0.319E-03 0.120E-03
DAV: 9 -0.112257150257E+03 -0.24313E-04 -0.31844E-07 192 0.251E-03 0.480E-04
DAV: 10 -0.112257158231E+03 -0.79739E-05 -0.87957E-08 192 0.120E-03
396 F= -.11225716E+03 E0= -.11225909E+03 d E =-.504127E-03 mag= 2.0000
curvature: -6.34 expect dE=-0.812E-02 dE for cont linesearch -0.231E-07
trial: gam= 1.06904 g(F)= 0.128E-02 g(S)= 0.000E+00 ort = 0.772E-05 (trialstep = 0.311E+00)
search vector abs. value= 0.200E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255535996E+03 0.16143E-02 -0.12565E-01 208 0.138E+00 0.839E-02
DAV: 2 -0.112256736827E+03 -0.12008E-02 -0.24238E-03 224 0.173E-01 0.489E-02
DAV: 3 -0.112257170834E+03 -0.43401E-03 -0.67061E-05 248 0.337E-02 0.268E-02
DAV: 4 -0.112256924089E+03 0.24674E-03 -0.43829E-05 220 0.272E-02 0.805E-03
DAV: 5 -0.112257373665E+03 -0.44958E-03 -0.66652E-06 192 0.114E-02 0.484E-03
DAV: 6 -0.112257415871E+03 -0.42207E-04 -0.37423E-06 180 0.798E-03 0.232E-03
DAV: 7 -0.112257446011E+03 -0.30140E-04 -0.67466E-07 224 0.347E-03 0.162E-03
DAV: 8 -0.112257446695E+03 -0.68421E-06 -0.25147E-07 192 0.270E-03
397 F= -.11225745E+03 E0= -.11225938E+03 d E =-.288464E-03 mag= 2.0000
trial-energy change: -0.000288 1 .order -0.000310 -0.000401 -0.000219
step: 0.6852(harm= 0.6852) dis= 0.00808 next Energy= -112.257600 (dE=-0.442E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255189595E+03 0.22564E-02 -0.18171E-01 208 0.166E+00 0.101E-01
DAV: 2 -0.112256678250E+03 -0.14887E-02 -0.35053E-03 216 0.208E-01 0.588E-02
DAV: 3 -0.112257208024E+03 -0.52977E-03 -0.97442E-05 248 0.405E-02 0.323E-02
DAV: 4 -0.112256914901E+03 0.29312E-03 -0.63019E-05 224 0.328E-02 0.968E-03
DAV: 5 -0.112257460176E+03 -0.54528E-03 -0.10020E-05 200 0.136E-02 0.586E-03
DAV: 6 -0.112257512874E+03 -0.52698E-04 -0.48272E-06 184 0.890E-03 0.281E-03
DAV: 7 -0.112257547410E+03 -0.34535E-04 -0.94322E-07 216 0.403E-03 0.190E-03
DAV: 8 -0.112257549862E+03 -0.24523E-05 -0.32042E-07 200 0.304E-03
398 F= -.11225755E+03 E0= -.11225948E+03 d E =-.391631E-03 mag= 2.0000
curvature: -5.32 expect dE=-0.104E-01 dE for cont linesearch -0.159E-06
trial: gam= 1.59141 g(F)= 0.195E-02 g(S)= 0.000E+00 ort =-0.245E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.526E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112256506201E+03 0.10412E-02 -0.75182E-02 216 0.107E+00 0.639E-02
DAV: 2 -0.112257316133E+03 -0.80993E-03 -0.14807E-03 212 0.136E-01 0.378E-02
DAV: 3 -0.112257618201E+03 -0.30207E-03 -0.37016E-05 228 0.260E-02 0.210E-02
DAV: 4 -0.112257421051E+03 0.19715E-03 -0.30671E-05 204 0.231E-02 0.639E-03
DAV: 5 -0.112257748831E+03 -0.32778E-03 -0.52728E-06 168 0.993E-03 0.411E-03
DAV: 6 -0.112257749311E+03 -0.47932E-06 -0.32700E-06 200 0.717E-03
399 F= -.11225775E+03 E0= -.11225968E+03 d E =-.199449E-03 mag= 2.0000
trial-energy change: -0.000199 1 .order -0.000225 -0.000281 -0.000169
step: 0.3693(harm= 0.3693) dis= 0.00724 next Energy= -112.257903 (dE=-0.353E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255816209E+03 0.19326E-02 -0.17216E-01 208 0.162E+00 0.968E-02
DAV: 2 -0.112257125046E+03 -0.13088E-02 -0.33881E-03 212 0.205E-01 0.572E-02
DAV: 3 -0.112257604935E+03 -0.47989E-03 -0.83520E-05 228 0.393E-02 0.318E-02
DAV: 4 -0.112257312465E+03 0.29247E-03 -0.70435E-05 220 0.346E-02 0.987E-03
DAV: 5 -0.112257829137E+03 -0.51667E-03 -0.11635E-05 180 0.148E-02 0.631E-03
DAV: 6 -0.112257830610E+03 -0.14729E-05 -0.72333E-06 180 0.104E-02
400 F= -.11225783E+03 E0= -.11225976E+03 d E =-.280748E-03 mag= 2.0000
curvature: -5.07 expect dE=-0.488E-02 dE for cont linesearch -0.611E-07
trial: gam= 0.44374 g(F)= 0.962E-03 g(S)= 0.000E+00 ort =-0.252E-04 (trialstep = 0.191E+00)
search vector abs. value= 0.113E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257457912E+03 0.37123E-03 -0.29273E-02 232 0.667E-01 0.415E-02
DAV: 2 -0.112257834207E+03 -0.37630E-03 -0.60275E-04 216 0.856E-02 0.243E-02
DAV: 3 -0.112257975199E+03 -0.14099E-03 -0.12829E-05 200 0.173E-02 0.139E-02
DAV: 4 -0.112257874090E+03 0.10111E-03 -0.20209E-05 216 0.188E-02 0.475E-03
DAV: 5 -0.112258038473E+03 -0.16438E-03 -0.33237E-06 192 0.762E-03 0.356E-03
DAV: 6 -0.112258018402E+03 0.20071E-04 -0.18151E-06 192 0.566E-03 0.133E-03
DAV: 7 -0.112258039574E+03 -0.21172E-04 -0.36760E-07 200 0.247E-03 0.812E-04
DAV: 8 -0.112258036405E+03 0.31694E-05 -0.97185E-08 200 0.128E-03
401 F= -.11225804E+03 E0= -.11225997E+03 d E =-.205795E-03 mag= 2.0000
trial-energy change: -0.000206 1 .order -0.000156 -0.000182 -0.000131
step: 0.6795(harm= 0.6795) dis= 0.00618 next Energy= -112.258154 (dE=-0.323E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112256490024E+03 0.15496E-02 -0.19023E-01 208 0.170E+00 0.106E-01
DAV: 2 -0.112257625680E+03 -0.11357E-02 -0.39290E-03 232 0.219E-01 0.621E-02
DAV: 3 -0.112258020403E+03 -0.39472E-03 -0.91045E-05 240 0.444E-02 0.356E-02
DAV: 4 -0.112257745748E+03 0.27466E-03 -0.11150E-04 232 0.454E-02 0.115E-02
DAV: 5 -0.112258172234E+03 -0.42649E-03 -0.20542E-05 220 0.187E-02 0.844E-03
DAV: 6 -0.112258146503E+03 0.25731E-04 -0.82806E-06 192 0.114E-02 0.343E-03
DAV: 7 -0.112258183168E+03 -0.36665E-04 -0.15250E-06 200 0.517E-03 0.210E-03
DAV: 8 -0.112258185844E+03 -0.26761E-05 -0.53957E-07 200 0.311E-03
402 F= -.11225819E+03 E0= -.11226012E+03 d E =-.355234E-03 mag= 2.0000
curvature: -4.03 expect dE=-0.385E-02 dE for cont linesearch -0.262E-08
trial: gam= 0.98225 g(F)= 0.954E-03 g(S)= 0.000E+00 ort = 0.271E-05 (trialstep = 0.275E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257706686E+03 0.47648E-03 -0.61939E-02 208 0.966E-01 0.577E-02
DAV: 2 -0.112258172991E+03 -0.46631E-03 -0.12192E-03 216 0.120E-01 0.349E-02
DAV: 3 -0.112258323537E+03 -0.15055E-03 -0.27580E-05 224 0.236E-02 0.197E-02
DAV: 4 -0.112258219012E+03 0.10453E-03 -0.28199E-05 208 0.224E-02 0.573E-03
DAV: 5 -0.112258385243E+03 -0.16623E-03 -0.49684E-06 184 0.933E-03 0.382E-03
DAV: 6 -0.112258388269E+03 -0.30266E-05 -0.20965E-06 184 0.619E-03
403 F= -.11225839E+03 E0= -.11226032E+03 d E =-.202425E-03 mag= 2.0000
trial-energy change: -0.000202 1 .order -0.000213 -0.000263 -0.000162
step: 0.7153(harm= 0.7153) dis= 0.00731 next Energy= -112.258528 (dE=-0.342E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257279397E+03 0.11058E-02 -0.15815E-01 208 0.154E+00 0.923E-02
DAV: 2 -0.112258111594E+03 -0.83220E-03 -0.31170E-03 216 0.192E-01 0.556E-02
DAV: 3 -0.112258370732E+03 -0.25914E-03 -0.70782E-05 228 0.378E-02 0.314E-02
DAV: 4 -0.112258206884E+03 0.16385E-03 -0.69265E-05 232 0.348E-02 0.938E-03
DAV: 5 -0.112258487717E+03 -0.28083E-03 -0.12215E-05 200 0.145E-02 0.616E-03
DAV: 6 -0.112258494802E+03 -0.70851E-05 -0.46350E-06 192 0.890E-03
404 F= -.11225849E+03 E0= -.11226043E+03 d E =-.308958E-03 mag= 2.0000
curvature: -4.43 expect dE=-0.603E-02 dE for cont linesearch -0.131E-07
trial: gam= 1.46664 g(F)= 0.136E-02 g(S)= 0.000E+00 ort =-0.592E-05 (trialstep = 0.160E+00)
search vector abs. value= 0.268E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258126532E+03 0.36119E-03 -0.48284E-02 216 0.848E-01 0.498E-02
DAV: 2 -0.112258494160E+03 -0.36763E-03 -0.94286E-04 224 0.105E-01 0.301E-02
DAV: 3 -0.112258614632E+03 -0.12047E-03 -0.23824E-05 224 0.210E-02 0.168E-02
DAV: 4 -0.112258536479E+03 0.78153E-04 -0.15902E-05 168 0.171E-02 0.454E-03
DAV: 5 -0.112258658087E+03 -0.12161E-03 -0.37453E-06 200 0.812E-03 0.284E-03
DAV: 6 -0.112258680221E+03 -0.22134E-04 -0.10785E-06 184 0.477E-03 0.127E-03
DAV: 7 -0.112258684143E+03 -0.39227E-05 -0.26051E-07 240 0.210E-03
405 F= -.11225868E+03 E0= -.11226062E+03 d E =-.189341E-03 mag= 2.0000
trial-energy change: -0.000189 1 .order -0.000176 -0.000217 -0.000136
step: 0.4310(harm= 0.4310) dis= 0.00673 next Energy= -112.258786 (dE=-0.291E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257752694E+03 0.92753E-03 -0.13728E-01 208 0.143E+00 0.835E-02
DAV: 2 -0.112258451777E+03 -0.69908E-03 -0.26701E-03 224 0.178E-01 0.508E-02
DAV: 3 -0.112258668284E+03 -0.21651E-03 -0.69581E-05 240 0.354E-02 0.286E-02
DAV: 4 -0.112258531190E+03 0.13709E-03 -0.49031E-05 212 0.287E-02 0.824E-03
DAV: 5 -0.112258742499E+03 -0.21131E-03 -0.86188E-06 192 0.125E-02 0.485E-03
DAV: 6 -0.112258775764E+03 -0.33264E-04 -0.36973E-06 180 0.803E-03 0.233E-03
DAV: 7 -0.112258789802E+03 -0.14038E-04 -0.63575E-07 232 0.356E-03 0.148E-03
DAV: 8 -0.112258790578E+03 -0.77639E-06 -0.37245E-07 184 0.269E-03
406 F= -.11225879E+03 E0= -.11226072E+03 d E =-.295776E-03 mag= 2.0000
curvature: -4.28 expect dE=-0.525E-02 dE for cont linesearch -0.280E-06
trial: gam= 0.84364 g(F)= 0.123E-02 g(S)= 0.000E+00 ort = 0.419E-04 (trialstep = 0.215E+00)
search vector abs. value= 0.204E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258315349E+03 0.47445E-03 -0.66282E-02 216 0.989E-01 0.583E-02
DAV: 2 -0.112258773244E+03 -0.45789E-03 -0.13005E-03 212 0.124E-01 0.347E-02
DAV: 3 -0.112258925018E+03 -0.15177E-03 -0.34058E-05 248 0.255E-02 0.191E-02
DAV: 4 -0.112258835817E+03 0.89202E-04 -0.21743E-05 216 0.193E-02 0.546E-03
DAV: 5 -0.112258976275E+03 -0.14046E-03 -0.37774E-06 176 0.893E-03 0.326E-03
DAV: 6 -0.112258998772E+03 -0.22497E-04 -0.20888E-06 184 0.593E-03 0.173E-03
DAV: 7 -0.112259009262E+03 -0.10490E-04 -0.30686E-07 216 0.259E-03 0.121E-03
DAV: 8 -0.112259008843E+03 0.41887E-06 -0.27510E-07 184 0.266E-03
407 F= -.11225901E+03 E0= -.11226094E+03 d E =-.218264E-03 mag= 2.0000
trial-energy change: -0.000218 1 .order -0.000223 -0.000271 -0.000176
step: 0.6137(harm= 0.6137) dis= 0.00809 next Energy= -112.259178 (dE=-0.387E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257649596E+03 0.13597E-02 -0.22930E-01 208 0.184E+00 0.108E-01
DAV: 2 -0.112258660509E+03 -0.10109E-02 -0.44964E-03 224 0.230E-01 0.646E-02
DAV: 3 -0.112258963466E+03 -0.30296E-03 -0.11730E-04 248 0.473E-02 0.355E-02
DAV: 4 -0.112258801990E+03 0.16148E-03 -0.75788E-05 224 0.357E-02 0.103E-02
DAV: 5 -0.112259083124E+03 -0.28113E-03 -0.13157E-05 204 0.163E-02 0.614E-03
DAV: 6 -0.112259128126E+03 -0.45002E-04 -0.55987E-06 184 0.953E-03 0.305E-03
DAV: 7 -0.112259146874E+03 -0.18748E-04 -0.80879E-07 208 0.418E-03 0.204E-03
DAV: 8 -0.112259148140E+03 -0.12666E-05 -0.72373E-07 192 0.423E-03
408 F= -.11225915E+03 E0= -.11226108E+03 d E =-.357562E-03 mag= 2.0000
curvature: -4.96 expect dE=-0.469E-02 dE for cont linesearch -0.173E-07
trial: gam= 0.82999 g(F)= 0.945E-03 g(S)= 0.000E+00 ort =-0.843E-05 (trialstep = 0.294E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258415743E+03 0.73113E-03 -0.92648E-02 216 0.117E+00 0.682E-02
DAV: 2 -0.112259041842E+03 -0.62610E-03 -0.18971E-03 220 0.148E-01 0.405E-02
DAV: 3 -0.112259252941E+03 -0.21110E-03 -0.43943E-05 248 0.287E-02 0.227E-02
DAV: 4 -0.112259122905E+03 0.13004E-03 -0.34933E-05 224 0.255E-02 0.696E-03
DAV: 5 -0.112259347488E+03 -0.22458E-03 -0.57882E-06 204 0.110E-02 0.450E-03
DAV: 6 -0.112259341825E+03 0.56629E-05 -0.37540E-06 168 0.808E-03
409 F= -.11225934E+03 E0= -.11226127E+03 d E =-.193685E-03 mag= 2.0000
trial-energy change: -0.000194 1 .order -0.000222 -0.000276 -0.000168
step: 0.7492(harm= 0.7492) dis= 0.00883 next Energy= -112.259499 (dE=-0.351E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257852470E+03 0.14950E-02 -0.22114E-01 216 0.181E+00 0.105E-01
DAV: 2 -0.112258944652E+03 -0.10922E-02 -0.45191E-03 236 0.228E-01 0.624E-02
DAV: 3 -0.112259279680E+03 -0.33503E-03 -0.95650E-05 240 0.435E-02 0.347E-02
DAV: 4 -0.112259086655E+03 0.19303E-03 -0.80369E-05 224 0.377E-02 0.109E-02
DAV: 5 -0.112259458906E+03 -0.37225E-03 -0.13057E-05 204 0.163E-02 0.678E-03
DAV: 6 -0.112259457097E+03 0.18085E-05 -0.82529E-06 176 0.118E-02
410 F= -.11225946E+03 E0= -.11226139E+03 d E =-.308957E-03 mag= 2.0000
curvature: -5.98 expect dE=-0.614E-02 dE for cont linesearch -0.151E-05
trial: gam= 1.02434 g(F)= 0.103E-02 g(S)= 0.000E+00 ort = 0.614E-04 (trialstep = 0.342E+00)
search vector abs. value= 0.169E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258181326E+03 0.12776E-02 -0.15141E-01 208 0.151E+00 0.878E-02
DAV: 2 -0.112259182901E+03 -0.10016E-02 -0.30527E-03 216 0.191E-01 0.512E-02
DAV: 3 -0.112259546281E+03 -0.36338E-03 -0.75141E-05 248 0.360E-02 0.294E-02
DAV: 4 -0.112259327789E+03 0.21849E-03 -0.54694E-05 216 0.325E-02 0.892E-03
DAV: 5 -0.112259688437E+03 -0.36065E-03 -0.10160E-05 208 0.134E-02 0.575E-03
DAV: 6 -0.112259704035E+03 -0.15598E-04 -0.39740E-06 192 0.827E-03 0.263E-03
DAV: 7 -0.112259725886E+03 -0.21851E-04 -0.10796E-06 184 0.414E-03 0.162E-03
DAV: 8 -0.112259728744E+03 -0.28582E-05 -0.24522E-07 184 0.231E-03
411 F= -.11225973E+03 E0= -.11226166E+03 d E =-.271647E-03 mag= 2.0000
trial-energy change: -0.000272 1 .order -0.000254 -0.000373 -0.000135
step: 0.5375(harm= 0.5375) dis= 0.00652 next Energy= -112.259750 (dE=-0.293E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258975063E+03 0.75082E-03 -0.49353E-02 208 0.863E-01 0.500E-02
DAV: 2 -0.112259486430E+03 -0.51137E-03 -0.99451E-04 224 0.109E-01 0.294E-02
DAV: 3 -0.112259677839E+03 -0.19141E-03 -0.24508E-05 216 0.209E-02 0.168E-02
DAV: 4 -0.112259551140E+03 0.12670E-03 -0.19448E-05 200 0.193E-02 0.499E-03
DAV: 5 -0.112259745246E+03 -0.19411E-03 -0.36005E-06 176 0.797E-03 0.331E-03
DAV: 6 -0.112259755591E+03 -0.10345E-04 -0.13786E-06 192 0.502E-03 0.159E-03
DAV: 7 -0.112259764209E+03 -0.86182E-05 -0.42624E-07 200 0.264E-03
412 F= -.11225976E+03 E0= -.11226170E+03 d E =-.307112E-03 mag= 2.0000
curvature: -4.16 expect dE=-0.611E-02 dE for cont linesearch -0.710E-08
trial: gam= 1.50724 g(F)= 0.147E-02 g(S)= 0.000E+00 ort =-0.537E-05 (trialstep = 0.162E+00)
search vector abs. value= 0.398E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258770258E+03 0.98533E-03 -0.80228E-02 208 0.110E+00 0.642E-02
DAV: 2 -0.112259520241E+03 -0.74998E-03 -0.16214E-03 216 0.140E-01 0.372E-02
DAV: 3 -0.112259814897E+03 -0.29466E-03 -0.40606E-05 240 0.265E-02 0.213E-02
DAV: 4 -0.112259634471E+03 0.18043E-03 -0.28892E-05 208 0.240E-02 0.655E-03
DAV: 5 -0.112259916588E+03 -0.28212E-03 -0.57078E-06 196 0.101E-02 0.420E-03
DAV: 6 -0.112259931265E+03 -0.14677E-04 -0.21335E-06 192 0.621E-03 0.204E-03
DAV: 7 -0.112259943356E+03 -0.12091E-04 -0.61860E-07 200 0.317E-03 0.120E-03
DAV: 8 -0.112259946693E+03 -0.33365E-05 -0.16084E-07 176 0.183E-03
413 F= -.11225995E+03 E0= -.11226188E+03 d E =-.182484E-03 mag= 2.0000
trial-energy change: -0.000182 1 .order -0.000195 -0.000236 -0.000155
step: 0.4683(harm= 0.4683) dis= 0.00833 next Energy= -112.260106 (dE=-0.342E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257577773E+03 0.23656E-02 -0.28834E-01 208 0.209E+00 0.122E-01
DAV: 2 -0.112259190420E+03 -0.16126E-02 -0.58373E-03 224 0.266E-01 0.706E-02
DAV: 3 -0.112259789638E+03 -0.59922E-03 -0.14729E-04 248 0.505E-02 0.404E-02
DAV: 4 -0.112259449592E+03 0.34005E-03 -0.10757E-04 224 0.458E-02 0.129E-02
DAV: 5 -0.112260006347E+03 -0.55675E-03 -0.20802E-05 216 0.189E-02 0.825E-03
DAV: 6 -0.112260030555E+03 -0.24208E-04 -0.68320E-06 200 0.108E-02 0.388E-03
DAV: 7 -0.112260058665E+03 -0.28110E-04 -0.18888E-06 196 0.545E-03 0.223E-03
DAV: 8 -0.112260060475E+03 -0.18095E-05 -0.55035E-07 184 0.330E-03
414 F= -.11226006E+03 E0= -.11226199E+03 d E =-.296266E-03 mag= 2.0000
curvature: -6.38 expect dE=-0.464E-02 dE for cont linesearch -0.305E-06
trial: gam= 0.39437 g(F)= 0.728E-03 g(S)= 0.000E+00 ort = 0.436E-04 (trialstep = 0.223E+00)
search vector abs. value= 0.695E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259446847E+03 0.61182E-03 -0.26001E-02 224 0.628E-01 0.371E-02
DAV: 2 -0.112259927174E+03 -0.48033E-03 -0.54160E-04 224 0.813E-02 0.218E-02
DAV: 3 -0.112260136334E+03 -0.20916E-03 -0.11509E-05 192 0.159E-02 0.126E-02
DAV: 4 -0.112259991793E+03 0.14454E-03 -0.12903E-05 176 0.162E-02 0.421E-03
DAV: 5 -0.112260208287E+03 -0.21649E-03 -0.29774E-06 200 0.742E-03 0.289E-03
DAV: 6 -0.112260193620E+03 0.14666E-04 -0.10964E-06 176 0.533E-03 0.114E-03
DAV: 7 -0.112260206873E+03 -0.13252E-04 -0.43931E-07 200 0.260E-03 0.872E-04
DAV: 8 -0.112260204350E+03 0.25224E-05 -0.76090E-08 196 0.138E-03
415 F= -.11226020E+03 E0= -.11226214E+03 d E =-.143875E-03 mag= 2.0000
trial-energy change: -0.000144 1 .order -0.000136 -0.000166 -0.000107
step: 0.6226(harm= 0.6226) dis= 0.00441 next Energy= -112.260292 (dE=-0.232E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258822306E+03 0.13846E-02 -0.83462E-02 208 0.112E+00 0.665E-02
DAV: 2 -0.112259743721E+03 -0.92141E-03 -0.17417E-03 224 0.146E-01 0.390E-02
DAV: 3 -0.112260147399E+03 -0.40368E-03 -0.41201E-05 248 0.286E-02 0.226E-02
DAV: 4 -0.112259887282E+03 0.26012E-03 -0.36514E-05 208 0.263E-02 0.794E-03
DAV: 5 -0.112260279232E+03 -0.39195E-03 -0.63201E-06 192 0.116E-02 0.488E-03
DAV: 6 -0.112260262286E+03 0.16946E-04 -0.53772E-06 192 0.100E-02 0.217E-03
DAV: 7 -0.112260286026E+03 -0.23740E-04 -0.79054E-07 208 0.389E-03 0.160E-03
DAV: 8 -0.112260280218E+03 0.58087E-05 -0.31736E-07 168 0.286E-03
416 F= -.11226028E+03 E0= -.11226221E+03 d E =-.219743E-03 mag= 2.0000
curvature: -2.90 expect dE=-0.233E-02 dE for cont linesearch -0.126E-07
trial: gam= 1.13245 g(F)= 0.802E-03 g(S)= 0.000E+00 ort = 0.550E-05 (trialstep = 0.216E+00)
search vector abs. value= 0.973E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259390558E+03 0.89547E-03 -0.34509E-02 224 0.718E-01 0.423E-02
DAV: 2 -0.112260033824E+03 -0.64327E-03 -0.72501E-04 216 0.928E-02 0.255E-02
DAV: 3 -0.112260328897E+03 -0.29507E-03 -0.18326E-05 224 0.192E-02 0.151E-02
DAV: 4 -0.112260123090E+03 0.20581E-03 -0.19378E-05 200 0.188E-02 0.530E-03
DAV: 5 -0.112260394108E+03 -0.27102E-03 -0.34124E-06 192 0.848E-03 0.342E-03
DAV: 6 -0.112260401141E+03 -0.70333E-05 -0.26658E-06 184 0.726E-03
417 F= -.11226040E+03 E0= -.11226233E+03 d E =-.120924E-03 mag= 2.0000
trial-energy change: -0.000121 1 .order -0.000134 -0.000175 -0.000094
step: 0.4661(harm= 0.4661) dis= 0.00394 next Energy= -112.260469 (dE=-0.188E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259247935E+03 0.11462E-02 -0.45895E-02 216 0.828E-01 0.487E-02
DAV: 2 -0.112260005009E+03 -0.75707E-03 -0.95583E-04 216 0.106E-01 0.294E-02
DAV: 3 -0.112260346604E+03 -0.34160E-03 -0.24169E-05 200 0.222E-02 0.172E-02
DAV: 4 -0.112260123694E+03 0.22291E-03 -0.24721E-05 216 0.207E-02 0.622E-03
DAV: 5 -0.112260438874E+03 -0.31518E-03 -0.39895E-06 192 0.931E-03 0.382E-03
DAV: 6 -0.112260447519E+03 -0.86450E-05 -0.37483E-06 184 0.838E-03
418 F= -.11226045E+03 E0= -.11226238E+03 d E =-.167301E-03 mag= 2.0000
curvature: -2.81 expect dE=-0.263E-02 dE for cont linesearch -0.237E-07
trial: gam= 1.17715 g(F)= 0.936E-03 g(S)= 0.000E+00 ort = 0.907E-05 (trialstep = 0.179E+00)
search vector abs. value= 0.144E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259372519E+03 0.10664E-02 -0.34611E-02 216 0.719E-01 0.425E-02
DAV: 2 -0.112260129735E+03 -0.75722E-03 -0.70429E-04 220 0.915E-02 0.253E-02
DAV: 3 -0.112260457373E+03 -0.32764E-03 -0.15129E-05 192 0.178E-02 0.143E-02
DAV: 4 -0.112260243889E+03 0.21348E-03 -0.14678E-05 176 0.167E-02 0.433E-03
DAV: 5 -0.112260593672E+03 -0.34978E-03 -0.35928E-06 196 0.813E-03 0.274E-03
DAV: 6 -0.112260578552E+03 0.15120E-04 -0.95497E-07 176 0.464E-03 0.129E-03
DAV: 7 -0.112260596099E+03 -0.17547E-04 -0.28808E-07 216 0.214E-03 0.784E-04
DAV: 8 -0.112260594448E+03 0.16511E-05 -0.65421E-08 184 0.122E-03
419 F= -.11226059E+03 E0= -.11226253E+03 d E =-.146929E-03 mag= 2.0000
trial-energy change: -0.000147 1 .order -0.000140 -0.000170 -0.000109
step: 0.5029(harm= 0.5029) dis= 0.00521 next Energy= -112.260686 (dE=-0.238E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258367167E+03 0.22289E-02 -0.11246E-01 208 0.130E+00 0.766E-02
DAV: 2 -0.112259799212E+03 -0.14320E-02 -0.23034E-03 224 0.166E-01 0.458E-02
DAV: 3 -0.112260435632E+03 -0.63642E-03 -0.54406E-05 240 0.324E-02 0.260E-02
DAV: 4 -0.112260034893E+03 0.40074E-03 -0.45829E-05 232 0.290E-02 0.816E-03
DAV: 5 -0.112260660360E+03 -0.62547E-03 -0.82581E-06 192 0.129E-02 0.513E-03
DAV: 6 -0.112260650109E+03 0.10250E-04 -0.37304E-06 192 0.807E-03 0.240E-03
DAV: 7 -0.112260684652E+03 -0.34543E-04 -0.64102E-07 200 0.332E-03 0.153E-03
DAV: 8 -0.112260679973E+03 0.46790E-05 -0.21339E-07 192 0.212E-03
420 F= -.11226068E+03 E0= -.11226261E+03 d E =-.232455E-03 mag= 2.0000
curvature: -3.83 expect dE=-0.196E-02 dE for cont linesearch -0.767E-06
trial: gam= 0.48125 g(F)= 0.512E-03 g(S)= 0.000E+00 ort = 0.538E-04 (trialstep = 0.244E+00)
search vector abs. value= 0.391E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259804875E+03 0.87978E-03 -0.16664E-02 232 0.502E-01 0.304E-02
DAV: 2 -0.112260422685E+03 -0.61781E-03 -0.34565E-04 224 0.657E-02 0.186E-02
DAV: 3 -0.112260706675E+03 -0.28399E-03 -0.98411E-06 184 0.146E-02 0.105E-02
DAV: 4 -0.112260526875E+03 0.17980E-03 -0.10445E-05 172 0.136E-02 0.329E-03
DAV: 5 -0.112260762451E+03 -0.23558E-03 -0.25763E-06 192 0.691E-03 0.239E-03
DAV: 6 -0.112260799088E+03 -0.36637E-04 -0.68462E-07 180 0.392E-03 0.109E-03
DAV: 7 -0.112260800049E+03 -0.96075E-06 -0.21479E-07 184 0.177E-03
421 F= -.11226080E+03 E0= -.11226273E+03 d E =-.120075E-03 mag= 2.0000
trial-energy change: -0.000120 1 .order -0.000108 -0.000131 -0.000085
step: 0.6910(harm= 0.6910) dis= 0.00390 next Energy= -112.260866 (dE=-0.186E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258927628E+03 0.18715E-02 -0.55781E-02 208 0.919E-01 0.558E-02
DAV: 2 -0.112260110071E+03 -0.11824E-02 -0.11549E-03 224 0.120E-01 0.340E-02
DAV: 3 -0.112260662628E+03 -0.55256E-03 -0.36723E-05 240 0.264E-02 0.190E-02
DAV: 4 -0.112260363794E+03 0.29883E-03 -0.25877E-05 240 0.208E-02 0.632E-03
DAV: 5 -0.112260745725E+03 -0.38193E-03 -0.41863E-06 176 0.933E-03 0.386E-03
DAV: 6 -0.112260861760E+03 -0.11604E-03 -0.20397E-06 192 0.577E-03 0.165E-03
DAV: 7 -0.112260859387E+03 0.23737E-05 -0.40617E-07 184 0.268E-03
422 F= -.11226086E+03 E0= -.11226279E+03 d E =-.179413E-03 mag= 2.0000
curvature: -2.51 expect dE=-0.185E-02 dE for cont linesearch -0.164E-08
trial: gam= 1.46739 g(F)= 0.736E-03 g(S)= 0.000E+00 ort = 0.160E-05 (trialstep = 0.142E+00)
search vector abs. value= 0.916E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259952012E+03 0.90975E-03 -0.12751E-02 216 0.440E-01 0.272E-02
DAV: 2 -0.112260565565E+03 -0.61355E-03 -0.25609E-04 232 0.568E-02 0.160E-02
DAV: 3 -0.112260828598E+03 -0.26303E-03 -0.58257E-06 184 0.112E-02 0.895E-03
DAV: 4 -0.112260642116E+03 0.18648E-03 -0.61189E-06 168 0.105E-02 0.250E-03
DAV: 5 -0.112260931899E+03 -0.28978E-03 -0.15425E-06 192 0.546E-03 0.165E-03
DAV: 6 -0.112260944990E+03 -0.13091E-04 -0.34942E-07 200 0.283E-03 0.789E-04
DAV: 7 -0.112260951746E+03 -0.67559E-05 -0.14214E-07 184 0.146E-03
423 F= -.11226095E+03 E0= -.11226288E+03 d E =-.923593E-04 mag= 2.0000
trial-energy change: -0.000092 1 .order -0.000084 -0.000105 -0.000062
step: 0.3499(harm= 0.3499) dis= 0.00313 next Energy= -112.260989 (dE=-0.129E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259507538E+03 0.14375E-02 -0.27071E-02 216 0.641E-01 0.394E-02
DAV: 2 -0.112260411129E+03 -0.90359E-03 -0.54167E-04 240 0.825E-02 0.234E-02
DAV: 3 -0.112260805598E+03 -0.39447E-03 -0.12812E-05 184 0.163E-02 0.130E-02
DAV: 4 -0.112260545562E+03 0.26004E-03 -0.11799E-05 184 0.147E-02 0.365E-03
DAV: 5 -0.112260950842E+03 -0.40528E-03 -0.28886E-06 176 0.742E-03 0.235E-03
DAV: 6 -0.112260975750E+03 -0.24908E-04 -0.62146E-07 192 0.374E-03 0.112E-03
DAV: 7 -0.112260983568E+03 -0.78182E-05 -0.26863E-07 184 0.202E-03
424 F= -.11226098E+03 E0= -.11226292E+03 d E =-.124181E-03 mag= 2.0000
curvature: -2.17 expect dE=-0.115E-02 dE for cont linesearch -0.282E-07
trial: gam= 0.70965 g(F)= 0.532E-03 g(S)= 0.000E+00 ort =-0.109E-04 (trialstep = 0.184E+00)
search vector abs. value= 0.513E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112260010274E+03 0.96548E-03 -0.10669E-02 216 0.404E-01 0.251E-02
DAV: 2 -0.112260664272E+03 -0.65400E-03 -0.20786E-04 232 0.518E-02 0.149E-02
DAV: 3 -0.112260921037E+03 -0.25677E-03 -0.56139E-06 192 0.109E-02 0.798E-03
DAV: 4 -0.112260768158E+03 0.15288E-03 -0.53210E-06 176 0.999E-03 0.245E-03
DAV: 5 -0.112261056826E+03 -0.28867E-03 -0.12810E-06 200 0.518E-03 0.175E-03
DAV: 6 -0.112261055876E+03 0.95037E-06 -0.35278E-07 184 0.300E-03
425 F= -.11226106E+03 E0= -.11226299E+03 d E =-.723077E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000072 1 .order -0.000087 -0.000096 -0.000078
step: 0.7355(harm= 0.9701) dis= 0.00480 next Energy= -112.261238 (dE=-0.254E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257787609E+03 0.32692E-02 -0.96005E-02 208 0.121E+00 0.751E-02
DAV: 2 -0.112259828086E+03 -0.20405E-02 -0.18745E-03 228 0.155E-01 0.447E-02
DAV: 3 -0.112260674333E+03 -0.84625E-03 -0.53618E-05 248 0.320E-02 0.237E-02
DAV: 4 -0.112260268672E+03 0.40566E-03 -0.36284E-05 224 0.253E-02 0.782E-03
DAV: 5 -0.112261084264E+03 -0.81559E-03 -0.59319E-06 176 0.120E-02 0.473E-03
DAV: 6 -0.112261128032E+03 -0.43768E-04 -0.40198E-06 192 0.857E-03 0.210E-03
DAV: 7 -0.112261187379E+03 -0.59347E-04 -0.75581E-07 188 0.379E-03 0.151E-03
DAV: 8 -0.112261175355E+03 0.12024E-04 -0.28632E-07 188 0.291E-03 0.600E-04
DAV: 9 -0.112261218364E+03 -0.43008E-04 -0.16426E-07 192 0.182E-03 0.501E-04
DAV: 10 -0.112261219093E+03 -0.72951E-06 -0.34013E-08 200 0.880E-04
426 F= -.11226122E+03 E0= -.11226315E+03 d E =-.235525E-03 mag= 2.0000
curvature: -4.32 expect dE=-0.191E-02 dE for cont linesearch -0.147E-04
ZBRENT: extrapolating
opt : 0.9845 next Energy= -112.261236 (dE=-0.252E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259777680E+03 0.14407E-02 -0.19567E-02 216 0.546E-01 0.339E-02
DAV: 2 -0.112260659677E+03 -0.88200E-03 -0.38249E-04 232 0.701E-02 0.202E-02
DAV: 3 -0.112261020351E+03 -0.36067E-03 -0.94855E-06 176 0.146E-02 0.108E-02
DAV: 4 -0.112260800035E+03 0.22032E-03 -0.10203E-05 184 0.135E-02 0.344E-03
DAV: 5 -0.112261202901E+03 -0.40287E-03 -0.22961E-06 176 0.690E-03 0.242E-03
DAV: 6 -0.112261194345E+03 0.85565E-05 -0.78174E-07 160 0.444E-03
427 F= -.11226119E+03 E0= -.11226313E+03 d E =-.210777E-03 mag= 2.0000
curvature: -4.83 expect dE=-0.353E-02 dE for cont linesearch -0.499E-07
trial: gam= 1.35784 g(F)= 0.731E-03 g(S)= 0.000E+00 ort =-0.728E-05 (trialstep = 0.174E+00)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259795673E+03 0.14072E-02 -0.17423E-02 216 0.510E-01 0.316E-02
DAV: 2 -0.112260722601E+03 -0.92693E-03 -0.33004E-04 216 0.641E-02 0.196E-02
DAV: 3 -0.112261047510E+03 -0.32491E-03 -0.93552E-06 192 0.136E-02 0.102E-02
DAV: 4 -0.112260863202E+03 0.18431E-03 -0.78046E-06 184 0.116E-02 0.286E-03
DAV: 5 -0.112261280454E+03 -0.41725E-03 -0.18150E-06 176 0.602E-03 0.201E-03
DAV: 6 -0.112261293303E+03 -0.12849E-04 -0.57410E-07 176 0.379E-03 0.905E-04
DAV: 7 -0.112261314433E+03 -0.21130E-04 -0.22506E-07 208 0.188E-03 0.668E-04
DAV: 8 -0.112261313046E+03 0.13872E-05 -0.50300E-08 192 0.117E-03
428 F= -.11226131E+03 E0= -.11226325E+03 d E =-.118701E-03 mag= 2.0000
trial-energy change: -0.000119 1 .order -0.000103 -0.000125 -0.000080
step: 0.4833(harm= 0.4833) dis= 0.00413 next Energy= -112.261369 (dE=-0.174E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258580185E+03 0.27342E-02 -0.55491E-02 208 0.910E-01 0.563E-02
DAV: 2 -0.112260246946E+03 -0.16668E-02 -0.10485E-03 216 0.114E-01 0.349E-02
DAV: 3 -0.112260861573E+03 -0.61463E-03 -0.33528E-05 240 0.239E-02 0.182E-02
DAV: 4 -0.112260571932E+03 0.28964E-03 -0.18106E-05 200 0.184E-02 0.505E-03
DAV: 5 -0.112261227997E+03 -0.65607E-03 -0.39691E-06 184 0.918E-03 0.323E-03
DAV: 6 -0.112261323597E+03 -0.95600E-04 -0.12811E-06 184 0.555E-03 0.147E-03
DAV: 7 -0.112261358766E+03 -0.35168E-04 -0.41523E-07 208 0.263E-03 0.968E-04
DAV: 8 -0.112261362993E+03 -0.42272E-05 -0.89087E-08 192 0.154E-03
429 F= -.11226136E+03 E0= -.11226330E+03 d E =-.168648E-03 mag= 2.0000
curvature: -3.40 expect dE=-0.322E-02 dE for cont linesearch -0.556E-08
trial: gam= 1.26207 g(F)= 0.945E-03 g(S)= 0.000E+00 ort = 0.408E-05 (trialstep = 0.140E+00)
search vector abs. value= 0.171E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259857080E+03 0.15017E-02 -0.18444E-02 224 0.524E-01 0.327E-02
DAV: 2 -0.112260845414E+03 -0.98833E-03 -0.34199E-04 224 0.653E-02 0.202E-02
DAV: 3 -0.112261205765E+03 -0.36035E-03 -0.98831E-06 184 0.141E-02 0.105E-02
DAV: 4 -0.112261003023E+03 0.20274E-03 -0.89932E-06 192 0.126E-02 0.316E-03
DAV: 5 -0.112261460624E+03 -0.45760E-03 -0.20745E-06 176 0.652E-03 0.227E-03
DAV: 6 -0.112261455921E+03 0.47035E-05 -0.84337E-07 200 0.455E-03
430 F= -.11226146E+03 E0= -.11226339E+03 d E =-.929279E-04 mag= 2.0000
trial-energy change: -0.000093 1 .order -0.000116 -0.000133 -0.000099
step: 0.5539(harm= 0.5539) dis= 0.00626 next Energy= -112.261626 (dE=-0.263E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112256395853E+03 0.50648E-02 -0.16241E-01 208 0.155E+00 0.971E-02
DAV: 2 -0.112259460020E+03 -0.30642E-02 -0.30143E-03 232 0.193E-01 0.600E-02
DAV: 3 -0.112260590707E+03 -0.11307E-02 -0.93772E-05 240 0.415E-02 0.311E-02
DAV: 4 -0.112260145939E+03 0.44477E-03 -0.57402E-05 240 0.306E-02 0.998E-03
DAV: 5 -0.112261318541E+03 -0.11726E-02 -0.88608E-06 200 0.146E-02 0.570E-03
DAV: 6 -0.112261490847E+03 -0.17231E-03 -0.63611E-06 192 0.106E-02 0.289E-03
DAV: 7 -0.112261577272E+03 -0.86425E-04 -0.10466E-06 200 0.476E-03 0.186E-03
DAV: 8 -0.112261559150E+03 0.18122E-04 -0.72878E-07 184 0.404E-03 0.827E-04
DAV: 9 -0.112261621670E+03 -0.62521E-04 -0.20173E-07 196 0.202E-03 0.638E-04
DAV: 10 -0.112261628959E+03 -0.72887E-05 -0.42498E-08 216 0.987E-04
431 F= -.11226163E+03 E0= -.11226356E+03 d E =-.265966E-03 mag= 2.0000
curvature: -5.00 expect dE=-0.481E-02 dE for cont linesearch -0.138E-07
trial: gam= 1.09049 g(F)= 0.962E-03 g(S)= 0.000E+00 ort = 0.687E-05 (trialstep = 0.179E+00)
search vector abs. value= 0.214E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259301283E+03 0.23204E-02 -0.40795E-02 224 0.784E-01 0.483E-02
DAV: 2 -0.112260777309E+03 -0.14760E-02 -0.77709E-04 224 0.977E-02 0.295E-02
DAV: 3 -0.112261409004E+03 -0.63170E-03 -0.19134E-05 192 0.207E-02 0.160E-02
DAV: 4 -0.112261015369E+03 0.39363E-03 -0.18955E-05 200 0.190E-02 0.461E-03
DAV: 5 -0.112261703864E+03 -0.68849E-03 -0.40590E-06 176 0.923E-03 0.313E-03
DAV: 6 -0.112261721349E+03 -0.17485E-04 -0.17487E-06 192 0.598E-03 0.138E-03
DAV: 7 -0.112261766104E+03 -0.44755E-04 -0.34266E-07 192 0.258E-03 0.882E-04
DAV: 8 -0.112261757710E+03 0.83932E-05 -0.12230E-07 192 0.168E-03
432 F= -.11226176E+03 E0= -.11226369E+03 d E =-.128751E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000129 1 .order -0.000155 -0.000173 -0.000136
step: 0.7141(harm= 0.8390) dis= 0.00961 next Energy= -112.262036 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112253947532E+03 0.78186E-02 -0.36708E-01 208 0.235E+00 0.145E-01
DAV: 2 -0.112258700967E+03 -0.47534E-02 -0.69933E-03 224 0.293E-01 0.885E-02
DAV: 3 -0.112260709648E+03 -0.20087E-02 -0.18310E-04 248 0.611E-02 0.484E-02
DAV: 4 -0.112259611336E+03 0.10983E-02 -0.14380E-04 232 0.514E-02 0.138E-02
DAV: 5 -0.112261566670E+03 -0.19553E-02 -0.25577E-05 208 0.231E-02 0.874E-03
DAV: 6 -0.112261793172E+03 -0.22650E-03 -0.11010E-05 184 0.137E-02 0.402E-03
DAV: 7 -0.112261916397E+03 -0.12323E-03 -0.18480E-06 216 0.620E-03 0.240E-03
DAV: 8 -0.112261893824E+03 0.22574E-04 -0.87548E-07 184 0.441E-03 0.104E-03
DAV: 9 -0.112261993742E+03 -0.99918E-04 -0.28078E-07 196 0.240E-03 0.657E-04
DAV: 10 -0.112261994083E+03 -0.34108E-06 -0.62008E-08 216 0.115E-03
433 F= -.11226199E+03 E0= -.11226393E+03 d E =-.365124E-03 mag= 2.0000
curvature: -8.91 expect dE=-0.820E-02 dE for cont linesearch -0.618E-05
trial: gam= 0.82396 g(F)= 0.920E-03 g(S)= 0.000E+00 ort = 0.122E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258679016E+03 0.33147E-02 -0.85642E-02 224 0.113E+00 0.701E-02
DAV: 2 -0.112260782050E+03 -0.21030E-02 -0.16979E-03 220 0.144E-01 0.419E-02
DAV: 3 -0.112261759863E+03 -0.97781E-03 -0.45186E-05 248 0.292E-02 0.235E-02
DAV: 4 -0.112261125114E+03 0.63475E-03 -0.40342E-05 216 0.274E-02 0.727E-03
DAV: 5 -0.112262121797E+03 -0.99668E-03 -0.68566E-06 184 0.126E-02 0.491E-03
DAV: 6 -0.112262074664E+03 0.47134E-04 -0.47935E-06 192 0.924E-03 0.221E-03
DAV: 7 -0.112262193199E+03 -0.11854E-03 -0.83274E-07 184 0.404E-03 0.158E-03
DAV: 8 -0.112262189142E+03 0.40579E-05 -0.32471E-07 200 0.295E-03
434 F= -.11226219E+03 E0= -.11226412E+03 d E =-.195059E-03 mag= 2.0000
trial-energy change: -0.000195 1 .order -0.000217 -0.000291 -0.000143
step: 0.5619(harm= 0.5619) dis= 0.00643 next Energy= -112.262281 (dE=-0.287E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258862076E+03 0.33311E-02 -0.80152E-02 208 0.109E+00 0.680E-02
DAV: 2 -0.112260908228E+03 -0.20462E-02 -0.15955E-03 228 0.140E-01 0.406E-02
DAV: 3 -0.112261840938E+03 -0.93271E-03 -0.39460E-05 232 0.281E-02 0.227E-02
DAV: 4 -0.112261229424E+03 0.61151E-03 -0.38260E-05 216 0.263E-02 0.730E-03
DAV: 5 -0.112262220454E+03 -0.99103E-03 -0.62510E-06 176 0.121E-02 0.478E-03
DAV: 6 -0.112262172601E+03 0.47853E-04 -0.43070E-06 176 0.880E-03 0.212E-03
DAV: 7 -0.112262272060E+03 -0.99459E-04 -0.78473E-07 184 0.386E-03 0.150E-03
DAV: 8 -0.112262263782E+03 0.82782E-05 -0.29497E-07 196 0.281E-03
435 F= -.11226226E+03 E0= -.11226420E+03 d E =-.269699E-03 mag= 2.0000
curvature: -4.30 expect dE=-0.595E-02 dE for cont linesearch -0.419E-06
trial: gam= 1.61202 g(F)= 0.138E-02 g(S)= 0.000E+00 ort = 0.390E-04 (trialstep = 0.126E+00)
search vector abs. value= 0.421E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259908148E+03 0.23639E-02 -0.44941E-02 208 0.819E-01 0.497E-02
DAV: 2 -0.112261433442E+03 -0.15253E-02 -0.86225E-04 232 0.103E-01 0.296E-02
DAV: 3 -0.112262098267E+03 -0.66482E-03 -0.20434E-05 216 0.203E-02 0.164E-02
DAV: 4 -0.112261657525E+03 0.44074E-03 -0.19760E-05 192 0.191E-02 0.492E-03
DAV: 5 -0.112262403813E+03 -0.74629E-03 -0.40162E-06 176 0.920E-03 0.333E-03
DAV: 6 -0.112262380242E+03 0.23571E-04 -0.15620E-06 184 0.563E-03 0.147E-03
DAV: 7 -0.112262444818E+03 -0.64576E-04 -0.48886E-07 188 0.291E-03 0.948E-04
DAV: 8 -0.112262445427E+03 -0.60915E-06 -0.11532E-07 192 0.165E-03
436 F= -.11226245E+03 E0= -.11226438E+03 d E =-.181645E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000182 1 .order -0.000163 -0.000183 -0.000143
step: 0.5059(harm= 0.5726) dis= 0.00971 next Energy= -112.262678 (dE=-0.414E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112254443331E+03 0.80015E-02 -0.40433E-01 208 0.245E+00 0.149E-01
DAV: 2 -0.112259324321E+03 -0.48810E-02 -0.77676E-03 224 0.309E-01 0.891E-02
DAV: 3 -0.112261454234E+03 -0.21299E-02 -0.19110E-04 248 0.604E-02 0.493E-02
DAV: 4 -0.112260189946E+03 0.12643E-02 -0.16697E-04 232 0.548E-02 0.152E-02
DAV: 5 -0.112262423494E+03 -0.22335E-02 -0.28248E-05 208 0.240E-02 0.976E-03
DAV: 6 -0.112262357245E+03 0.66250E-04 -0.17130E-05 224 0.161E-02 0.462E-03
DAV: 7 -0.112262591047E+03 -0.23380E-03 -0.14792E-06 184 0.589E-03 0.306E-03
DAV: 8 -0.112262603795E+03 -0.12749E-04 -0.13459E-06 180 0.522E-03 0.109E-03
DAV: 9 -0.112262682683E+03 -0.78887E-04 -0.34499E-07 192 0.262E-03 0.699E-04
DAV: 10 -0.112262689246E+03 -0.65632E-05 -0.68237E-08 192 0.124E-03
437 F= -.11226269E+03 E0= -.11226462E+03 d E =-.425464E-03 mag= 2.0000
curvature: -8.15 expect dE=-0.120E-01 dE for cont linesearch -0.347E-05
trial: gam= 0.89572 g(F)= 0.147E-02 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.355E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259169109E+03 0.35136E-02 -0.94970E-02 216 0.119E+00 0.720E-02
DAV: 2 -0.112261407599E+03 -0.22385E-02 -0.18174E-03 216 0.149E-01 0.421E-02
DAV: 3 -0.112262341511E+03 -0.93391E-03 -0.51686E-05 240 0.280E-02 0.228E-02
DAV: 4 -0.112261859887E+03 0.48162E-03 -0.24307E-05 224 0.212E-02 0.591E-03
DAV: 5 -0.112262750659E+03 -0.89077E-03 -0.49881E-06 184 0.990E-03 0.354E-03
DAV: 6 -0.112262901060E+03 -0.15040E-03 -0.11876E-06 184 0.505E-03 0.181E-03
DAV: 7 -0.112262911705E+03 -0.10645E-04 -0.41226E-07 200 0.268E-03 0.972E-04
DAV: 8 -0.112262939392E+03 -0.27687E-04 -0.11571E-07 192 0.167E-03 0.513E-04
DAV: 9 -0.112262960790E+03 -0.21398E-04 -0.83759E-08 192 0.139E-03 0.236E-04
DAV: 10 -0.112262966026E+03 -0.52357E-05 -0.23992E-08 200 0.683E-04
438 F= -.11226297E+03 E0= -.11226490E+03 d E =-.276780E-03 mag= 2.0000
trial-energy change: -0.000277 1 .order -0.000275 -0.000322 -0.000227
step: 0.6914(harm= 0.6914) dis= 0.01249 next Energy= -112.263239 (dE=-0.549E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112253429223E+03 0.95316E-02 -0.55449E-01 208 0.288E+00 0.174E-01
DAV: 2 -0.112259242315E+03 -0.58131E-02 -0.10669E-02 232 0.361E-01 0.102E-01
DAV: 3 -0.112261569066E+03 -0.23268E-02 -0.27987E-04 248 0.662E-02 0.552E-02
DAV: 4 -0.112260412968E+03 0.11561E-02 -0.14653E-04 232 0.506E-02 0.148E-02
DAV: 5 -0.112262695319E+03 -0.22824E-02 -0.28098E-05 208 0.219E-02 0.868E-03
DAV: 6 -0.112263016243E+03 -0.32092E-03 -0.54825E-06 184 0.102E-02 0.433E-03
DAV: 7 -0.112263108600E+03 -0.92358E-04 -0.15338E-06 208 0.528E-03 0.227E-03
DAV: 8 -0.112263163837E+03 -0.55236E-04 -0.49822E-07 184 0.357E-03 0.103E-03
DAV: 9 -0.112263223819E+03 -0.59983E-04 -0.31801E-07 192 0.266E-03 0.510E-04
DAV: 10 -0.112263239000E+03 -0.15181E-04 -0.98628E-08 208 0.143E-03 0.376E-04
DAV: 11 -0.112263250233E+03 -0.11232E-04 -0.89543E-08 184 0.129E-03 0.245E-04
DAV: 12 -0.112263249874E+03 0.35854E-06 -0.46961E-08 200 0.874E-04
439 F= -.11226325E+03 E0= -.11226518E+03 d E =-.560628E-03 mag= 2.0000
curvature: -7.72 expect dE=-0.109E-01 dE for cont linesearch -0.330E-05
trial: gam= 1.07201 g(F)= 0.141E-02 g(S)= 0.000E+00 ort = 0.123E-03 (trialstep = 0.251E+00)
search vector abs. value= 0.425E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258257616E+03 0.49926E-02 -0.18233E-01 224 0.165E+00 0.975E-02
DAV: 2 -0.112261369126E+03 -0.31115E-02 -0.34789E-03 224 0.205E-01 0.585E-02
DAV: 3 -0.112262696851E+03 -0.13277E-02 -0.83161E-05 248 0.375E-02 0.320E-02
DAV: 4 -0.112261931474E+03 0.76538E-03 -0.55385E-05 232 0.310E-02 0.829E-03
DAV: 5 -0.112263277508E+03 -0.13460E-02 -0.10578E-05 192 0.139E-02 0.509E-03
DAV: 6 -0.112263422179E+03 -0.14467E-03 -0.19894E-06 184 0.617E-03 0.244E-03
DAV: 7 -0.112263455707E+03 -0.33528E-04 -0.64315E-07 196 0.331E-03 0.116E-03
DAV: 8 -0.112263488197E+03 -0.32490E-04 -0.18091E-07 192 0.206E-03 0.582E-04
DAV: 9 -0.112263516783E+03 -0.28586E-04 -0.10728E-07 184 0.154E-03 0.282E-04
DAV: 10 -0.112263522514E+03 -0.57313E-05 -0.31680E-08 208 0.799E-04
440 F= -.11226352E+03 E0= -.11226546E+03 d E =-.272640E-03 mag= 2.0000
trial-energy change: -0.000273 1 .order -0.000286 -0.000388 -0.000185
step: 0.4793(harm= 0.4793) dis= 0.00923 next Energy= -112.263620 (dE=-0.371E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258845273E+03 0.46715E-02 -0.15112E-01 208 0.151E+00 0.887E-02
DAV: 2 -0.112261652407E+03 -0.28071E-02 -0.28805E-03 232 0.187E-01 0.533E-02
DAV: 3 -0.112262856980E+03 -0.12046E-02 -0.68767E-05 248 0.342E-02 0.291E-02
DAV: 4 -0.112262159554E+03 0.69743E-03 -0.45909E-05 232 0.283E-02 0.755E-03
DAV: 5 -0.112263380216E+03 -0.12207E-02 -0.88044E-06 192 0.127E-02 0.463E-03
DAV: 6 -0.112263507733E+03 -0.12752E-03 -0.16991E-06 176 0.572E-03 0.221E-03
DAV: 7 -0.112263537140E+03 -0.29407E-04 -0.53557E-07 192 0.306E-03 0.106E-03
DAV: 8 -0.112263568493E+03 -0.31353E-04 -0.15291E-07 192 0.191E-03 0.528E-04
DAV: 9 -0.112263593026E+03 -0.24532E-04 -0.90206E-08 184 0.141E-03 0.262E-04
DAV: 10 -0.112263597893E+03 -0.48678E-05 -0.26611E-08 208 0.726E-04
441 F= -.11226360E+03 E0= -.11226553E+03 d E =-.348019E-03 mag= 2.0000
curvature: -6.58 expect dE=-0.123E-01 dE for cont linesearch -0.790E-08
trial: gam= 1.40365 g(F)= 0.187E-02 g(S)= 0.000E+00 ort =-0.714E-05 (trialstep = 0.147E+00)
search vector abs. value= 0.855E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259480688E+03 0.41123E-02 -0.12965E-01 208 0.139E+00 0.814E-02
DAV: 2 -0.112262056708E+03 -0.25760E-02 -0.24601E-03 232 0.172E-01 0.490E-02
DAV: 3 -0.112263205722E+03 -0.11490E-02 -0.50708E-05 240 0.311E-02 0.270E-02
DAV: 4 -0.112262482964E+03 0.72276E-03 -0.45844E-05 224 0.285E-02 0.753E-03
DAV: 5 -0.112263770645E+03 -0.12877E-02 -0.85846E-06 184 0.134E-02 0.479E-03
DAV: 6 -0.112263719314E+03 0.51332E-04 -0.30295E-06 192 0.746E-03 0.221E-03
DAV: 7 -0.112263793884E+03 -0.74570E-04 -0.56955E-07 192 0.340E-03 0.130E-03
DAV: 8 -0.112263792420E+03 0.14634E-05 -0.19964E-07 176 0.229E-03
442 F= -.11226379E+03 E0= -.11226573E+03 d E =-.194527E-03 mag= 2.0000
trial-energy change: -0.000195 1 .order -0.000238 -0.000275 -0.000201
step: 0.5533(harm= 0.5533) dis= 0.01509 next Energy= -112.264114 (dE=-0.516E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112250925869E+03 0.12868E-01 -0.98576E-01 208 0.384E+00 0.225E-01
DAV: 2 -0.112258879950E+03 -0.79541E-02 -0.18775E-02 224 0.475E-01 0.135E-01
DAV: 3 -0.112262175018E+03 -0.32951E-02 -0.38773E-04 248 0.854E-02 0.752E-02
DAV: 4 -0.112260210718E+03 0.19643E-02 -0.34812E-04 232 0.787E-02 0.208E-02
DAV: 5 -0.112263815781E+03 -0.36051E-02 -0.66023E-05 240 0.342E-02 0.132E-02
DAV: 6 -0.112263692881E+03 0.12290E-03 -0.18718E-05 212 0.179E-02 0.617E-03
DAV: 7 -0.112263946526E+03 -0.25364E-03 -0.25765E-06 192 0.785E-03 0.353E-03
DAV: 8 -0.112263956027E+03 -0.95010E-05 -0.17508E-06 184 0.605E-03
443 F= -.11226396E+03 E0= -.11226589E+03 d E =-.358133E-03 mag= 2.0000
curvature: -12.69 expect dE=-0.290E-01 dE for cont linesearch -0.116E-06
trial: gam= 1.08197 g(F)= 0.228E-02 g(S)= 0.000E+00 ort =-0.280E-04 (trialstep = 0.191E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258082745E+03 0.58638E-02 -0.25305E-01 216 0.194E+00 0.115E-01
DAV: 2 -0.112261867967E+03 -0.37852E-02 -0.49024E-03 220 0.241E-01 0.700E-02
DAV: 3 -0.112263590069E+03 -0.17221E-02 -0.10759E-04 236 0.479E-02 0.389E-02
DAV: 4 -0.112262590417E+03 0.99965E-03 -0.10123E-04 224 0.426E-02 0.121E-02
DAV: 5 -0.112264304700E+03 -0.17143E-02 -0.17795E-05 200 0.200E-02 0.756E-03
DAV: 6 -0.112264273119E+03 0.31580E-04 -0.11094E-05 200 0.138E-02 0.360E-03
DAV: 7 -0.112264390675E+03 -0.11756E-03 -0.15372E-06 200 0.591E-03 0.236E-03
DAV: 8 -0.112264394436E+03 -0.37613E-05 -0.10312E-06 176 0.463E-03
444 F= -.11226439E+03 E0= -.11226633E+03 d E =-.438410E-03 mag= 2.0000
trial-energy change: -0.000438 1 .order -0.000367 -0.000430 -0.000304
step: 0.6517(harm= 0.6517) dis= 0.01964 next Energy= -112.264690 (dE=-0.734E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112248028451E+03 0.16362E-01 -0.14738E+00 208 0.467E+00 0.281E-01
DAV: 2 -0.112258309533E+03 -0.10281E-01 -0.28724E-02 224 0.583E-01 0.170E-01
DAV: 3 -0.112262588177E+03 -0.42786E-02 -0.63209E-04 248 0.115E-01 0.952E-02
DAV: 4 -0.112260162390E+03 0.24258E-02 -0.59182E-04 224 0.102E-01 0.296E-02
DAV: 5 -0.112264336248E+03 -0.41739E-02 -0.10405E-04 224 0.465E-02 0.177E-02
DAV: 6 -0.112264341460E+03 -0.52122E-05 -0.55899E-05 240 0.302E-02
445 F= -.11226434E+03 E0= -.11226627E+03 d E =-.385433E-03 mag= 2.0000
curvature: -14.81 expect dE=-0.456E-01 dE for cont linesearch -0.699E-05
trial: gam= 1.17521 g(F)= 0.308E-02 g(S)= 0.000E+00 ort = 0.220E-03 (trialstep = 0.200E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257036773E+03 0.72995E-02 -0.38518E-01 208 0.239E+00 0.144E-01
DAV: 2 -0.112261928417E+03 -0.48916E-02 -0.74767E-03 220 0.296E-01 0.867E-02
DAV: 3 -0.112263985732E+03 -0.20573E-02 -0.17127E-04 248 0.572E-02 0.475E-02
DAV: 4 -0.112262920123E+03 0.10656E-02 -0.13320E-04 216 0.471E-02 0.143E-02
DAV: 5 -0.112265050555E+03 -0.21304E-02 -0.22066E-05 216 0.217E-02 0.849E-03
DAV: 6 -0.112265090669E+03 -0.40114E-04 -0.12790E-05 192 0.144E-02 0.425E-03
DAV: 7 -0.112265223547E+03 -0.13288E-03 -0.16338E-06 200 0.628E-03 0.269E-03
DAV: 8 -0.112265239566E+03 -0.16019E-04 -0.14542E-06 184 0.539E-03 0.131E-03
DAV: 9 -0.112265318276E+03 -0.78710E-04 -0.35977E-07 192 0.271E-03 0.846E-04
DAV: 10 -0.112265324711E+03 -0.64345E-05 -0.93753E-08 216 0.146E-03
446 F= -.11226532E+03 E0= -.11226726E+03 d E =-.983251E-03 mag= 2.0000
trial-energy change: -0.000983 1 .order -0.000467 -0.000667 -0.000268
step: 0.2143(harm= 0.3339) dis= 0.00744 next Energy= -112.265335 (dE=-0.993E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112264894509E+03 0.42377E-03 -0.19974E-03 232 0.172E-01 0.102E-02
DAV: 2 -0.112265189898E+03 -0.29539E-03 -0.38708E-05 232 0.219E-02 0.625E-03
DAV: 3 -0.112265308182E+03 -0.11828E-03 -0.11193E-06 192 0.504E-03 0.343E-03
DAV: 4 -0.112265227736E+03 0.80446E-04 -0.10088E-06 184 0.441E-03 0.107E-03
DAV: 5 -0.112265362975E+03 -0.13524E-03 -0.29709E-07 208 0.269E-03 0.727E-04
DAV: 6 -0.112265352967E+03 0.10008E-04 -0.10844E-07 192 0.160E-03 0.294E-04
DAV: 7 -0.112265364403E+03 -0.11436E-04 -0.33824E-08 200 0.747E-04 0.236E-04
DAV: 8 -0.112265364567E+03 -0.16427E-06 -0.98171E-09 216 0.466E-04
447 F= -.11226536E+03 E0= -.11226730E+03 d E =-.102311E-02 mag= 2.0000
curvature: -1.47 expect dE=-0.164E-02 dE for cont linesearch -0.145E-04
ZBRENT: increasing intervall
opt : 0.2430 next Energy= -112.265395 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112264376826E+03 0.98758E-03 -0.79902E-03 232 0.344E-01 0.205E-02
DAV: 2 -0.112265006752E+03 -0.62993E-03 -0.15556E-04 224 0.433E-02 0.125E-02
DAV: 3 -0.112265271185E+03 -0.26443E-03 -0.35472E-06 200 0.879E-03 0.696E-03
DAV: 4 -0.112265082446E+03 0.18874E-03 -0.38480E-06 184 0.854E-03 0.201E-03
DAV: 5 -0.112265386913E+03 -0.30447E-03 -0.10353E-06 176 0.484E-03 0.146E-03
DAV: 6 -0.112265369495E+03 0.17419E-04 -0.30962E-07 184 0.272E-03 0.644E-04
DAV: 7 -0.112265391121E+03 -0.21626E-04 -0.12397E-07 208 0.142E-03 0.449E-04
DAV: 8 -0.112265391448E+03 -0.32690E-06 -0.26155E-08 184 0.793E-04
448 F= -.11226539E+03 E0= -.11226732E+03 d E =-.104999E-02 mag= 2.0000
curvature: -3.07 expect dE=-0.362E-02 dE for cont linesearch -0.176E-04
ZBRENT: increasing intervall
opt : 0.3006 next Energy= -112.265428 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112263294149E+03 0.20970E-02 -0.31957E-02 232 0.689E-01 0.410E-02
DAV: 2 -0.112264580511E+03 -0.12864E-02 -0.61954E-04 224 0.859E-02 0.251E-02
DAV: 3 -0.112265146272E+03 -0.56576E-03 -0.14604E-05 200 0.172E-02 0.139E-02
DAV: 4 -0.112264781388E+03 0.36488E-03 -0.14019E-05 184 0.163E-02 0.399E-03
DAV: 5 -0.112265398754E+03 -0.61737E-03 -0.34107E-06 176 0.862E-03 0.284E-03
DAV: 6 -0.112265367958E+03 0.30796E-04 -0.12221E-06 192 0.533E-03 0.122E-03
DAV: 7 -0.112265417138E+03 -0.49180E-04 -0.38809E-07 192 0.254E-03 0.881E-04
DAV: 8 -0.112265413125E+03 0.40131E-05 -0.75945E-08 192 0.145E-03
449 F= -.11226541E+03 E0= -.11226735E+03 d E =-.107167E-02 mag= 2.0000
curvature: -6.30 expect dE=-0.992E-02 dE for cont linesearch -0.610E-05
ZBRENT: increasing intervall
opt : 0.4157 next Energy= -112.265394 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112260946959E+03 0.44702E-02 -0.12781E-01 208 0.138E+00 0.820E-02
DAV: 2 -0.112263601444E+03 -0.26545E-02 -0.24776E-03 224 0.171E-01 0.501E-02
DAV: 3 -0.112264784810E+03 -0.11834E-02 -0.62547E-05 248 0.340E-02 0.277E-02
DAV: 4 -0.112264095285E+03 0.68952E-03 -0.50013E-05 232 0.296E-02 0.840E-03
DAV: 5 -0.112265287316E+03 -0.11920E-02 -0.86491E-06 192 0.142E-02 0.541E-03
DAV: 6 -0.112265269849E+03 0.17467E-04 -0.59616E-06 192 0.101E-02 0.260E-03
DAV: 7 -0.112265381766E+03 -0.11192E-03 -0.94367E-07 188 0.438E-03 0.179E-03
DAV: 8 -0.112265368809E+03 0.12957E-04 -0.46005E-07 192 0.335E-03 0.679E-04
DAV: 9 -0.112265418088E+03 -0.49279E-04 -0.17180E-07 176 0.181E-03 0.465E-04
DAV: 10 -0.112265422317E+03 -0.42290E-05 -0.31447E-08 208 0.809E-04
450 F= -.11226542E+03 E0= -.11226735E+03 d E =-.108086E-02 mag= 2.0000
curvature: 19.34 expect dE= 0.641E-01 dE for cont linesearch 0.576E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3424 next Energy= -112.265421 (dE=-0.108E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112262697141E+03 0.27209E-02 -0.51850E-02 224 0.877E-01 0.521E-02
DAV: 2 -0.112264301799E+03 -0.16047E-02 -0.10013E-03 224 0.109E-01 0.319E-02
DAV: 3 -0.112265059774E+03 -0.75798E-03 -0.24918E-05 232 0.219E-02 0.176E-02
DAV: 4 -0.112264599140E+03 0.46063E-03 -0.20530E-05 224 0.193E-02 0.519E-03
DAV: 5 -0.112265368846E+03 -0.76971E-03 -0.39632E-06 192 0.100E-02 0.341E-03
DAV: 6 -0.112265349717E+03 0.19128E-04 -0.22512E-06 176 0.663E-03 0.154E-03
DAV: 7 -0.112265425242E+03 -0.75525E-04 -0.43946E-07 224 0.295E-03 0.111E-03
DAV: 8 -0.112265420705E+03 0.45371E-05 -0.13559E-07 200 0.195E-03
451 F= -.11226542E+03 E0= -.11226735E+03 d E =-.107924E-02 mag= 2.0000
curvature: -2.63 expect dE=-0.535E-02 dE for cont linesearch -0.102E-06
trial: gam= 0.75456 g(F)= 0.204E-02 g(S)= 0.000E+00 ort = 0.752E-04 (trialstep = 0.228E+00)
search vector abs. value= 0.847E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258794227E+03 0.66310E-02 -0.29710E-01 216 0.211E+00 0.126E-01
DAV: 2 -0.112262971768E+03 -0.41775E-02 -0.56613E-03 224 0.261E-01 0.742E-02
DAV: 3 -0.112264778322E+03 -0.18066E-02 -0.13549E-04 256 0.473E-02 0.411E-02
DAV: 4 -0.112263723060E+03 0.10553E-02 -0.92032E-05 244 0.412E-02 0.108E-02
DAV: 5 -0.112265586403E+03 -0.18633E-02 -0.17742E-05 216 0.184E-02 0.703E-03
DAV: 6 -0.112265665098E+03 -0.78695E-04 -0.52321E-06 184 0.994E-03 0.334E-03
DAV: 7 -0.112265774155E+03 -0.10906E-03 -0.13329E-06 196 0.479E-03 0.194E-03
DAV: 8 -0.112265793388E+03 -0.19233E-04 -0.33421E-07 176 0.299E-03 0.891E-04
DAV: 9 -0.112265843387E+03 -0.49999E-04 -0.22298E-07 188 0.220E-03 0.381E-04
DAV: 10 -0.112265854349E+03 -0.10962E-04 -0.54714E-08 216 0.102E-03 0.297E-04
DAV: 11 -0.112265864657E+03 -0.10308E-04 -0.33505E-08 192 0.754E-04 0.161E-04
DAV: 12 -0.112265865198E+03 -0.54175E-06 -0.16509E-08 200 0.516E-04
452 F= -.11226587E+03 E0= -.11226780E+03 d E =-.444494E-03 mag= 2.0000
trial-energy change: -0.000444 1 .order -0.000410 -0.000478 -0.000342
step: 0.8044(harm= 0.8044) dis= 0.02042 next Energy= -112.266263 (dE=-0.842E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112246691226E+03 0.19173E-01 -0.18892E+00 208 0.532E+00 0.318E-01
DAV: 2 -0.112258728111E+03 -0.12037E-01 -0.36415E-02 232 0.662E-01 0.188E-01
DAV: 3 -0.112263414604E+03 -0.46865E-02 -0.79961E-04 248 0.118E-01 0.105E-01
DAV: 4 -0.112260679692E+03 0.27349E-02 -0.60005E-04 252 0.103E-01 0.283E-02
DAV: 5 -0.112265505808E+03 -0.48261E-02 -0.10928E-04 224 0.439E-02 0.174E-02
DAV: 6 -0.112265792324E+03 -0.28652E-03 -0.34259E-05 216 0.237E-02 0.845E-03
DAV: 7 -0.112266105498E+03 -0.31317E-03 -0.36759E-06 200 0.915E-03 0.503E-03
DAV: 8 -0.112266160473E+03 -0.54975E-04 -0.30398E-06 176 0.847E-03 0.172E-03
DAV: 9 -0.112266314492E+03 -0.15402E-03 -0.95852E-07 188 0.455E-03 0.106E-03
DAV: 10 -0.112266326372E+03 -0.11880E-04 -0.21130E-07 208 0.206E-03 0.643E-04
DAV: 11 -0.112266348710E+03 -0.22337E-04 -0.24451E-07 184 0.210E-03 0.561E-04
DAV: 12 -0.112266351802E+03 -0.30921E-05 -0.11295E-07 200 0.154E-03
453 F= -.11226635E+03 E0= -.11226828E+03 d E =-.931097E-03 mag= 2.0000
curvature: -16.27 expect dE=-0.432E-01 dE for cont linesearch -0.683E-05
trial: gam= 1.11847 g(F)= 0.265E-02 g(S)= 0.000E+00 ort = 0.189E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257401307E+03 0.89474E-02 -0.53377E-01 216 0.284E+00 0.168E-01
DAV: 2 -0.112263108748E+03 -0.57074E-02 -0.10482E-02 220 0.356E-01 0.997E-02
DAV: 3 -0.112265600740E+03 -0.24920E-02 -0.25704E-04 248 0.651E-02 0.561E-02
DAV: 4 -0.112264116616E+03 0.14841E-02 -0.16695E-04 220 0.576E-02 0.142E-02
DAV: 5 -0.112266467685E+03 -0.23511E-02 -0.36757E-05 232 0.248E-02 0.946E-03
DAV: 6 -0.112266715997E+03 -0.24831E-03 -0.63902E-06 176 0.119E-02 0.466E-03
DAV: 7 -0.112266828744E+03 -0.11275E-03 -0.21794E-06 192 0.628E-03 0.245E-03
DAV: 8 -0.112266887610E+03 -0.58866E-04 -0.62725E-07 192 0.382E-03 0.129E-03
DAV: 9 -0.112266932567E+03 -0.44957E-04 -0.38742E-07 184 0.306E-03 0.595E-04
DAV: 10 -0.112266950132E+03 -0.17564E-04 -0.13692E-07 208 0.166E-03 0.484E-04
DAV: 11 -0.112266959500E+03 -0.93686E-05 -0.71436E-08 192 0.122E-03
454 F= -.11226696E+03 E0= -.11226889E+03 d E =-.607699E-03 mag= 2.0000
trial-energy change: -0.000608 1 .order -0.000575 -0.000765 -0.000386
step: 0.5388(harm= 0.5388) dis= 0.01538 next Energy= -112.267124 (dE=-0.772E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112257390627E+03 0.95595E-02 -0.55359E-01 208 0.289E+00 0.171E-01
DAV: 2 -0.112263230823E+03 -0.58402E-02 -0.10852E-02 216 0.362E-01 0.101E-01
DAV: 3 -0.112265763684E+03 -0.25329E-02 -0.26513E-04 248 0.662E-02 0.571E-02
DAV: 4 -0.112264258788E+03 0.15049E-02 -0.17283E-04 224 0.586E-02 0.144E-02
DAV: 5 -0.112266658577E+03 -0.23998E-02 -0.38159E-05 224 0.253E-02 0.963E-03
DAV: 6 -0.112266908894E+03 -0.25032E-03 -0.66177E-06 184 0.121E-02 0.474E-03
DAV: 7 -0.112267021748E+03 -0.11285E-03 -0.22411E-06 184 0.636E-03 0.249E-03
DAV: 8 -0.112267082877E+03 -0.61129E-04 -0.64385E-07 192 0.390E-03 0.131E-03
DAV: 9 -0.112267128476E+03 -0.45599E-04 -0.40271E-07 184 0.313E-03 0.616E-04
DAV: 10 -0.112267146573E+03 -0.18097E-04 -0.14527E-07 200 0.173E-03 0.505E-04
DAV: 11 -0.112267156277E+03 -0.97041E-05 -0.82794E-08 192 0.133E-03
455 F= -.11226716E+03 E0= -.11226909E+03 d E =-.804475E-03 mag= 2.0000
curvature: -10.25 expect dE=-0.293E-01 dE for cont linesearch -0.132E-05
trial: gam= 1.24345 g(F)= 0.286E-02 g(S)= 0.000E+00 ort =-0.119E-03 (trialstep = 0.205E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112258449491E+03 0.86971E-02 -0.47314E-01 208 0.267E+00 0.159E-01
DAV: 2 -0.112263860460E+03 -0.54110E-02 -0.92635E-03 220 0.332E-01 0.948E-02
DAV: 3 -0.112266100471E+03 -0.22400E-02 -0.19489E-04 240 0.586E-02 0.524E-02
DAV: 4 -0.112264730835E+03 0.13696E-02 -0.15357E-04 216 0.532E-02 0.137E-02
DAV: 5 -0.112267261873E+03 -0.25310E-02 -0.30371E-05 216 0.232E-02 0.887E-03
DAV: 6 -0.112267293575E+03 -0.31702E-04 -0.61322E-06 184 0.114E-02 0.440E-03
DAV: 7 -0.112267410563E+03 -0.11699E-03 -0.19613E-06 188 0.600E-03 0.238E-03
DAV: 8 -0.112267426053E+03 -0.15491E-04 -0.61510E-07 192 0.376E-03 0.120E-03
DAV: 9 -0.112267503269E+03 -0.77216E-04 -0.34496E-07 188 0.289E-03 0.542E-04
DAV: 10 -0.112267513362E+03 -0.10093E-04 -0.11153E-07 200 0.149E-03 0.388E-04
DAV: 11 -0.112267526600E+03 -0.13238E-04 -0.63732E-08 192 0.112E-03 0.228E-04
DAV: 12 -0.112267525279E+03 0.13206E-05 -0.46837E-08 216 0.856E-04
456 F= -.11226753E+03 E0= -.11226946E+03 d E =-.369002E-03 mag= 2.0000
trial-energy change: -0.000369 1 .order -0.000357 -0.000555 -0.000159
step: 0.2867(harm= 0.2867) dis= 0.01020 next Energy= -112.267545 (dE=-0.389E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112264168924E+03 0.33577E-02 -0.75906E-02 224 0.107E+00 0.638E-02
DAV: 2 -0.112266191201E+03 -0.20223E-02 -0.14789E-03 216 0.133E-01 0.379E-02
DAV: 3 -0.112267063051E+03 -0.87185E-03 -0.34199E-05 240 0.240E-02 0.210E-02
DAV: 4 -0.112266511405E+03 0.55165E-03 -0.23404E-05 224 0.214E-02 0.520E-03
DAV: 5 -0.112267450436E+03 -0.93903E-03 -0.48617E-06 176 0.999E-03 0.340E-03
DAV: 6 -0.112267483290E+03 -0.32854E-04 -0.11075E-06 176 0.508E-03 0.178E-03
DAV: 7 -0.112267517492E+03 -0.34202E-04 -0.46629E-07 184 0.294E-03 0.969E-04
DAV: 8 -0.112267537457E+03 -0.19965E-04 -0.11897E-07 192 0.172E-03 0.539E-04
DAV: 9 -0.112267557189E+03 -0.19732E-04 -0.80719E-08 184 0.145E-03 0.221E-04
DAV: 10 -0.112267560680E+03 -0.34914E-05 -0.22580E-08 192 0.693E-04
457 F= -.11226756E+03 E0= -.11226949E+03 d E =-.404403E-03 mag= 2.0000
curvature: -9.04 expect dE=-0.135E-01 dE for cont linesearch -0.255E-09
trial: gam= 0.31056 g(F)= 0.150E-02 g(S)= 0.000E+00 ort = 0.220E-05 (trialstep = 0.221E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112265106821E+03 0.24504E-02 -0.50694E-02 208 0.868E-01 0.542E-02
DAV: 2 -0.112266736495E+03 -0.16297E-02 -0.10125E-03 216 0.111E-01 0.343E-02
DAV: 3 -0.112267428154E+03 -0.69166E-03 -0.35136E-05 240 0.276E-02 0.183E-02
DAV: 4 -0.112267113122E+03 0.31503E-03 -0.22901E-05 208 0.200E-02 0.611E-03
DAV: 5 -0.112267588855E+03 -0.47573E-03 -0.39055E-06 176 0.102E-02 0.371E-03
DAV: 6 -0.112267768946E+03 -0.18009E-03 -0.33975E-06 192 0.820E-03 0.203E-03
DAV: 7 -0.112267803590E+03 -0.34644E-04 -0.57925E-07 196 0.359E-03 0.145E-03
DAV: 8 -0.112267790036E+03 0.13554E-04 -0.49161E-07 168 0.339E-03 0.714E-04
DAV: 9 -0.112267818554E+03 -0.28518E-04 -0.12660E-07 200 0.166E-03 0.520E-04
DAV: 10 -0.112267822467E+03 -0.39132E-05 -0.23744E-08 216 0.725E-04
458 F= -.11226782E+03 E0= -.11226976E+03 d E =-.261787E-03 mag= 2.0000
trial-energy change: -0.000262 1 .order -0.000267 -0.000331 -0.000202
step: 0.5676(harm= 0.5676) dis= 0.00639 next Energy= -112.267986 (dE=-0.425E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112263603372E+03 0.42152E-02 -0.12453E-01 208 0.136E+00 0.849E-02
DAV: 2 -0.112266206277E+03 -0.26029E-02 -0.24892E-03 224 0.174E-01 0.539E-02
DAV: 3 -0.112267321476E+03 -0.11152E-02 -0.87055E-05 248 0.432E-02 0.288E-02
DAV: 4 -0.112266846639E+03 0.47484E-03 -0.57725E-05 224 0.309E-02 0.991E-03
DAV: 5 -0.112267604076E+03 -0.75744E-03 -0.89417E-06 192 0.154E-02 0.574E-03
DAV: 6 -0.112267890577E+03 -0.28650E-03 -0.83685E-06 180 0.121E-02 0.329E-03
DAV: 7 -0.112267944256E+03 -0.53679E-04 -0.12749E-06 192 0.547E-03 0.224E-03
DAV: 8 -0.112267922444E+03 0.21812E-04 -0.13580E-06 176 0.552E-03 0.122E-03
DAV: 9 -0.112267975752E+03 -0.53308E-04 -0.30345E-07 192 0.263E-03 0.925E-04
DAV: 10 -0.112267979362E+03 -0.36100E-05 -0.73526E-08 200 0.130E-03
459 F= -.11226798E+03 E0= -.11226991E+03 d E =-.418682E-03 mag= 2.0000
curvature: -3.41 expect dE=-0.545E-02 dE for cont linesearch -0.282E-07
trial: gam= 1.08430 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.122E-04 (trialstep = 0.229E+00)
search vector abs. value= 0.228E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112265249840E+03 0.27259E-02 -0.68317E-02 224 0.100E+00 0.631E-02
DAV: 2 -0.112267018428E+03 -0.17686E-02 -0.13289E-03 232 0.128E-01 0.410E-02
DAV: 3 -0.112267756891E+03 -0.73846E-03 -0.44652E-05 232 0.321E-02 0.216E-02
DAV: 4 -0.112267456475E+03 0.30042E-03 -0.30936E-05 232 0.223E-02 0.734E-03
DAV: 5 -0.112268002569E+03 -0.54609E-03 -0.44972E-06 168 0.114E-02 0.405E-03
DAV: 6 -0.112268168944E+03 -0.16637E-03 -0.42901E-06 180 0.905E-03 0.220E-03
DAV: 7 -0.112268188727E+03 -0.19783E-04 -0.65286E-07 188 0.392E-03 0.151E-03
DAV: 8 -0.112268183224E+03 0.55028E-05 -0.59891E-07 176 0.379E-03
460 F= -.11226818E+03 E0= -.11227012E+03 d E =-.203862E-03 mag= 2.0000
trial-energy change: -0.000204 1 .order -0.000224 -0.000370 -0.000077
step: 0.2900(harm= 0.2900) dis= 0.00367 next Energy= -112.268213 (dE=-0.234E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112267514812E+03 0.67392E-03 -0.47890E-03 232 0.266E-01 0.168E-02
DAV: 2 -0.112267961807E+03 -0.44699E-03 -0.95375E-05 232 0.345E-02 0.109E-02
DAV: 3 -0.112268143432E+03 -0.18163E-03 -0.26247E-06 176 0.865E-03 0.590E-03
DAV: 4 -0.112268026049E+03 0.11738E-03 -0.36224E-06 176 0.824E-03 0.216E-03
DAV: 5 -0.112268227742E+03 -0.20169E-03 -0.81812E-07 184 0.445E-03 0.157E-03
DAV: 6 -0.112268209542E+03 0.18200E-04 -0.59137E-07 176 0.397E-03 0.667E-04
DAV: 7 -0.112268230794E+03 -0.21252E-04 -0.14475E-07 200 0.165E-03 0.540E-04
DAV: 8 -0.112268225581E+03 0.52137E-05 -0.36305E-08 176 0.931E-04
461 F= -.11226823E+03 E0= -.11227016E+03 d E =-.246219E-03 mag= 2.0000
curvature: -2.05 expect dE=-0.129E-02 dE for cont linesearch -0.215E-08
trial: gam= 0.43577 g(F)= 0.630E-03 g(S)= 0.000E+00 ort =-0.489E-05 (trialstep = 0.241E+00)
search vector abs. value= 0.495E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112267172412E+03 0.10584E-02 -0.17543E-02 224 0.514E-01 0.331E-02
DAV: 2 -0.112267900365E+03 -0.72795E-03 -0.33308E-04 232 0.655E-02 0.199E-02
DAV: 3 -0.112268193951E+03 -0.29359E-03 -0.79670E-06 184 0.133E-02 0.109E-02
DAV: 4 -0.112267990209E+03 0.20374E-03 -0.86692E-06 184 0.128E-02 0.317E-03
DAV: 5 -0.112268353259E+03 -0.36305E-03 -0.21108E-06 208 0.667E-03 0.203E-03
DAV: 6 -0.112268336369E+03 0.16890E-04 -0.49269E-07 192 0.345E-03 0.102E-03
DAV: 7 -0.112268351658E+03 -0.15289E-04 -0.18795E-07 184 0.175E-03 0.587E-04
DAV: 8 -0.112268350772E+03 0.88622E-06 -0.42957E-08 200 0.991E-04
462 F= -.11226835E+03 E0= -.11227028E+03 d E =-.125192E-03 mag= 2.0000
trial-energy change: -0.000125 1 .order -0.000120 -0.000152 -0.000088
step: 0.5778(harm= 0.5778) dis= 0.00320 next Energy= -112.268407 (dE=-0.182E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112266728218E+03 0.16234E-02 -0.34029E-02 224 0.716E-01 0.461E-02
DAV: 2 -0.112267761472E+03 -0.10333E-02 -0.64490E-04 224 0.910E-02 0.278E-02
DAV: 3 -0.112268180576E+03 -0.41910E-03 -0.15394E-05 180 0.184E-02 0.151E-02
DAV: 4 -0.112267895806E+03 0.28477E-03 -0.16718E-05 176 0.177E-02 0.440E-03
DAV: 5 -0.112268412584E+03 -0.51678E-03 -0.40100E-06 208 0.905E-03 0.284E-03
DAV: 6 -0.112268388323E+03 0.24261E-04 -0.94672E-07 176 0.481E-03 0.142E-03
DAV: 7 -0.112268410562E+03 -0.22239E-04 -0.37144E-07 184 0.247E-03 0.832E-04
DAV: 8 -0.112268406926E+03 0.36359E-05 -0.82489E-08 176 0.140E-03
463 F= -.11226841E+03 E0= -.11227034E+03 d E =-.181345E-03 mag= 2.0000
curvature: -2.28 expect dE=-0.133E-02 dE for cont linesearch -0.292E-07
trial: gam= 0.88504 g(F)= 0.584E-03 g(S)= 0.000E+00 ort =-0.796E-05 (trialstep = 0.309E+00)
search vector abs. value= 0.445E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112267361650E+03 0.10489E-02 -0.25487E-02 216 0.615E-01 0.390E-02
DAV: 2 -0.112268090546E+03 -0.72890E-03 -0.48605E-04 232 0.777E-02 0.250E-02
DAV: 3 -0.112268361746E+03 -0.27120E-03 -0.15748E-05 208 0.171E-02 0.136E-02
DAV: 4 -0.112268185437E+03 0.17631E-03 -0.10533E-05 184 0.134E-02 0.387E-03
DAV: 5 -0.112268448847E+03 -0.26341E-03 -0.23896E-06 176 0.688E-03 0.226E-03
DAV: 6 -0.112268527734E+03 -0.78888E-04 -0.64473E-07 192 0.390E-03 0.109E-03
DAV: 7 -0.112268521574E+03 0.61602E-05 -0.17377E-07 176 0.169E-03
464 F= -.11226852E+03 E0= -.11227045E+03 d E =-.114649E-03 mag= 2.0000
trial-energy change: -0.000115 1 .order -0.000107 -0.000178 -0.000036
step: 0.3879(harm= 0.3879) dis= 0.00195 next Energy= -112.268519 (dE=-0.112E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268270590E+03 0.25714E-03 -0.16768E-03 224 0.158E-01 0.101E-02
DAV: 2 -0.112268444133E+03 -0.17354E-03 -0.32052E-05 224 0.201E-02 0.640E-03
DAV: 3 -0.112268501324E+03 -0.57191E-04 -0.97475E-07 176 0.449E-03 0.345E-03
DAV: 4 -0.112268455863E+03 0.45461E-04 -0.89549E-07 176 0.393E-03 0.100E-03
DAV: 5 -0.112268534793E+03 -0.78930E-04 -0.23592E-07 184 0.226E-03 0.647E-04
DAV: 6 -0.112268538999E+03 -0.42060E-05 -0.62445E-08 192 0.125E-03
465 F= -.11226854E+03 E0= -.11227047E+03 d E =-.132073E-03 mag= 2.0000
curvature: -1.50 expect dE=-0.937E-03 dE for cont linesearch -0.768E-09
trial: gam= 1.04247 g(F)= 0.626E-03 g(S)= 0.000E+00 ort = 0.151E-05 (trialstep = 0.264E+00)
search vector abs. value= 0.547E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112267785504E+03 0.74929E-03 -0.20869E-02 208 0.561E-01 0.364E-02
DAV: 2 -0.112268337378E+03 -0.55187E-03 -0.38534E-04 232 0.706E-02 0.224E-02
DAV: 3 -0.112268521770E+03 -0.18439E-03 -0.12325E-05 192 0.165E-02 0.117E-02
DAV: 4 -0.112268419949E+03 0.10182E-03 -0.10549E-05 192 0.132E-02 0.359E-03
DAV: 5 -0.112268626486E+03 -0.20654E-03 -0.22748E-06 188 0.668E-03 0.242E-03
DAV: 6 -0.112268644304E+03 -0.17818E-04 -0.77499E-07 176 0.456E-03 0.104E-03
DAV: 7 -0.112268654002E+03 -0.96982E-05 -0.24014E-07 192 0.199E-03
466 F= -.11226865E+03 E0= -.11227059E+03 d E =-.115004E-03 mag= 2.0000
trial-energy change: -0.000115 1 .order -0.000120 -0.000166 -0.000075
step: 0.4830(harm= 0.4830) dis= 0.00280 next Energy= -112.268691 (dE=-0.152E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112267972246E+03 0.67206E-03 -0.14298E-02 216 0.464E-01 0.302E-02
DAV: 2 -0.112268426315E+03 -0.45407E-03 -0.26450E-04 232 0.585E-02 0.186E-02
DAV: 3 -0.112268575337E+03 -0.14902E-03 -0.82388E-06 184 0.134E-02 0.970E-03
DAV: 4 -0.112268487003E+03 0.88334E-04 -0.73518E-06 192 0.110E-02 0.302E-03
DAV: 5 -0.112268669767E+03 -0.18276E-03 -0.15876E-06 184 0.567E-03 0.204E-03
DAV: 6 -0.112268677711E+03 -0.79448E-05 -0.56240E-07 176 0.394E-03
467 F= -.11226868E+03 E0= -.11227061E+03 d E =-.138713E-03 mag= 2.0000
curvature: -2.10 expect dE=-0.848E-03 dE for cont linesearch -0.486E-08
trial: gam= 0.67246 g(F)= 0.403E-03 g(S)= 0.000E+00 ort =-0.355E-05 (trialstep = 0.308E+00)
search vector abs. value= 0.287E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268273195E+03 0.39657E-03 -0.14063E-02 216 0.460E-01 0.309E-02
DAV: 2 -0.112268601616E+03 -0.32842E-03 -0.26039E-04 224 0.579E-02 0.190E-02
DAV: 3 -0.112268698358E+03 -0.96742E-04 -0.91361E-06 184 0.132E-02 0.998E-03
DAV: 4 -0.112268636673E+03 0.61685E-04 -0.81754E-06 176 0.116E-02 0.295E-03
DAV: 5 -0.112268767281E+03 -0.13061E-03 -0.17429E-06 196 0.559E-03 0.215E-03
DAV: 6 -0.112268770048E+03 -0.27674E-05 -0.53487E-07 184 0.358E-03
468 F= -.11226877E+03 E0= -.11227070E+03 d E =-.923367E-04 mag= 2.0000
trial-energy change: -0.000092 1 .order -0.000090 -0.000123 -0.000056
step: 0.5645(harm= 0.5645) dis= 0.00272 next Energy= -112.268791 (dE=-0.113E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268391618E+03 0.37566E-03 -0.97557E-03 216 0.383E-01 0.257E-02
DAV: 2 -0.112268660624E+03 -0.26901E-03 -0.18116E-04 232 0.482E-02 0.159E-02
DAV: 3 -0.112268737098E+03 -0.76474E-04 -0.60708E-06 172 0.110E-02 0.828E-03
DAV: 4 -0.112268690372E+03 0.46725E-04 -0.57747E-06 184 0.948E-03 0.270E-03
DAV: 5 -0.112268801662E+03 -0.11129E-03 -0.12095E-06 180 0.468E-03 0.184E-03
DAV: 6 -0.112268796146E+03 0.55158E-05 -0.50892E-07 176 0.353E-03
469 F= -.11226880E+03 E0= -.11227073E+03 d E =-.118435E-03 mag= 2.0000
curvature: -2.02 expect dE=-0.105E-02 dE for cont linesearch -0.103E-07
trial: gam= 1.24910 g(F)= 0.519E-03 g(S)= 0.000E+00 ort = 0.383E-05 (trialstep = 0.206E+00)
search vector abs. value= 0.501E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268573080E+03 0.22858E-03 -0.11644E-02 232 0.420E-01 0.269E-02
DAV: 2 -0.112268779764E+03 -0.20668E-03 -0.21369E-04 224 0.519E-02 0.173E-02
DAV: 3 -0.112268834988E+03 -0.55224E-04 -0.75362E-06 176 0.122E-02 0.909E-03
DAV: 4 -0.112268795753E+03 0.39235E-04 -0.73066E-06 176 0.109E-02 0.277E-03
DAV: 5 -0.112268879208E+03 -0.83455E-04 -0.14679E-06 188 0.520E-03 0.203E-03
DAV: 6 -0.112268876246E+03 0.29624E-05 -0.64337E-07 176 0.381E-03
470 F= -.11226888E+03 E0= -.11227081E+03 d E =-.801000E-04 mag= 2.0000
trial-energy change: -0.000080 1 .order -0.000079 -0.000108 -0.000050
step: 0.3823(harm= 0.3823) dis= 0.00233 next Energy= -112.268896 (dE=-0.100E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268648987E+03 0.23022E-03 -0.85322E-03 232 0.359E-01 0.230E-02
DAV: 2 -0.112268823053E+03 -0.17407E-03 -0.15697E-04 232 0.445E-02 0.148E-02
DAV: 3 -0.112268868017E+03 -0.44964E-04 -0.55931E-06 176 0.106E-02 0.779E-03
DAV: 4 -0.112268835229E+03 0.32788E-04 -0.54084E-06 176 0.937E-03 0.240E-03
DAV: 5 -0.112268904695E+03 -0.69465E-04 -0.11014E-06 192 0.451E-03 0.175E-03
DAV: 6 -0.112268902664E+03 0.20312E-05 -0.49566E-07 176 0.335E-03
471 F= -.11226890E+03 E0= -.11227084E+03 d E =-.106518E-03 mag= 2.0000
curvature: -1.83 expect dE=-0.801E-03 dE for cont linesearch -0.358E-07
trial: gam= 0.84746 g(F)= 0.439E-03 g(S)= 0.000E+00 ort = 0.991E-05 (trialstep = 0.241E+00)
search vector abs. value= 0.405E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268762698E+03 0.14200E-03 -0.13427E-02 224 0.454E-01 0.284E-02
DAV: 2 -0.112268924320E+03 -0.16162E-03 -0.24011E-04 228 0.557E-02 0.178E-02
DAV: 3 -0.112268968188E+03 -0.43868E-04 -0.62759E-06 176 0.117E-02 0.963E-03
DAV: 4 -0.112268930626E+03 0.37562E-04 -0.67926E-06 176 0.113E-02 0.248E-03
DAV: 5 -0.112269002337E+03 -0.71711E-04 -0.16250E-06 208 0.540E-03 0.180E-03
DAV: 6 -0.112268999564E+03 0.27725E-05 -0.32500E-07 176 0.277E-03
472 F= -.11226900E+03 E0= -.11227093E+03 d E =-.969007E-04 mag= 2.0000
trial-energy change: -0.000097 1 .order -0.000090 -0.000108 -0.000072
step: 0.7174(harm= 0.7174) dis= 0.00328 next Energy= -112.269063 (dE=-0.160E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268532917E+03 0.46942E-03 -0.52321E-02 208 0.897E-01 0.561E-02
DAV: 2 -0.112268893721E+03 -0.36080E-03 -0.94049E-04 220 0.110E-01 0.352E-02
DAV: 3 -0.112268998963E+03 -0.10524E-03 -0.26427E-05 204 0.230E-02 0.190E-02
DAV: 4 -0.112268917834E+03 0.81129E-04 -0.25430E-05 220 0.212E-02 0.537E-03
DAV: 5 -0.112269074630E+03 -0.15680E-03 -0.41830E-06 192 0.917E-03 0.366E-03
DAV: 6 -0.112269064097E+03 0.10533E-04 -0.19188E-06 192 0.618E-03 0.165E-03
DAV: 7 -0.112269076497E+03 -0.12400E-04 -0.40051E-07 200 0.257E-03 0.100E-03
DAV: 8 -0.112269077814E+03 -0.13170E-05 -0.14213E-07 200 0.177E-03
473 F= -.11226908E+03 E0= -.11227101E+03 d E =-.175151E-03 mag= 2.0000
curvature: -3.25 expect dE=-0.173E-02 dE for cont linesearch -0.473E-06
trial: gam= 1.20941 g(F)= 0.532E-03 g(S)= 0.000E+00 ort = 0.243E-04 (trialstep = 0.209E+00)
search vector abs. value= 0.652E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268939311E+03 0.13719E-03 -0.15631E-02 224 0.493E-01 0.321E-02
DAV: 2 -0.112269102784E+03 -0.16347E-03 -0.28489E-04 216 0.600E-02 0.197E-02
DAV: 3 -0.112269145241E+03 -0.42457E-04 -0.84500E-06 192 0.130E-02 0.108E-02
DAV: 4 -0.112269107023E+03 0.38218E-04 -0.87139E-06 192 0.125E-02 0.280E-03
DAV: 5 -0.112269170296E+03 -0.63273E-04 -0.21245E-06 196 0.600E-03 0.208E-03
DAV: 6 -0.112269171802E+03 -0.15062E-05 -0.34708E-07 176 0.271E-03
474 F= -.11226917E+03 E0= -.11227110E+03 d E =-.939876E-04 mag= 2.0000
trial-energy change: -0.000094 1 .order -0.000093 -0.000117 -0.000069
step: 0.5076(harm= 0.5076) dis= 0.00324 next Energy= -112.269220 (dE=-0.142E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268854310E+03 0.31599E-03 -0.31837E-02 220 0.704E-01 0.459E-02
DAV: 2 -0.112269106551E+03 -0.25224E-03 -0.58304E-04 216 0.858E-02 0.282E-02
DAV: 3 -0.112269174903E+03 -0.68351E-04 -0.18387E-05 208 0.186E-02 0.155E-02
DAV: 4 -0.112269119042E+03 0.55861E-04 -0.16532E-05 200 0.169E-02 0.421E-03
DAV: 5 -0.112269212105E+03 -0.93063E-04 -0.32905E-06 184 0.766E-03 0.285E-03
DAV: 6 -0.112269217799E+03 -0.56948E-05 -0.89583E-07 176 0.412E-03
475 F= -.11226922E+03 E0= -.11227115E+03 d E =-.139985E-03 mag= 2.0000
curvature: -2.95 expect dE=-0.203E-02 dE for cont linesearch -0.322E-07
trial: gam= 1.33634 g(F)= 0.689E-03 g(S)= 0.000E+00 ort = 0.844E-05 (trialstep = 0.142E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269060283E+03 0.15182E-03 -0.13692E-02 240 0.462E-01 0.305E-02
DAV: 2 -0.112269226994E+03 -0.16671E-03 -0.24725E-04 224 0.561E-02 0.181E-02
DAV: 3 -0.112269271788E+03 -0.44794E-04 -0.73623E-06 184 0.117E-02 0.989E-03
DAV: 4 -0.112269234905E+03 0.36884E-04 -0.57622E-06 180 0.103E-02 0.240E-03
DAV: 5 -0.112269299798E+03 -0.64894E-04 -0.14933E-06 176 0.502E-03 0.160E-03
DAV: 6 -0.112269302684E+03 -0.28858E-05 -0.24341E-07 184 0.209E-03
476 F= -.11226930E+03 E0= -.11227124E+03 d E =-.848845E-04 mag= 2.0000
trial-energy change: -0.000085 1 .order -0.000082 -0.000099 -0.000065
step: 0.4068(harm= 0.4068) dis= 0.00375 next Energy= -112.269360 (dE=-0.142E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268839510E+03 0.46029E-03 -0.47743E-02 224 0.862E-01 0.568E-02
DAV: 2 -0.112269187962E+03 -0.34845E-03 -0.86272E-04 224 0.105E-01 0.339E-02
DAV: 3 -0.112269286867E+03 -0.98905E-04 -0.28557E-05 216 0.218E-02 0.185E-02
DAV: 4 -0.112269213920E+03 0.72948E-04 -0.15343E-05 184 0.172E-02 0.442E-03
DAV: 5 -0.112269339547E+03 -0.12563E-03 -0.37265E-06 176 0.804E-03 0.274E-03
DAV: 6 -0.112269356569E+03 -0.17023E-04 -0.57614E-07 176 0.330E-03 0.143E-03
DAV: 7 -0.112269353358E+03 0.32111E-05 -0.30419E-07 184 0.208E-03
477 F= -.11226935E+03 E0= -.11227129E+03 d E =-.135559E-03 mag= 2.0000
curvature: -3.59 expect dE=-0.181E-02 dE for cont linesearch -0.501E-08
trial: gam= 0.70622 g(F)= 0.505E-03 g(S)= 0.000E+00 ort = 0.415E-05 (trialstep = 0.195E+00)
search vector abs. value= 0.667E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269112780E+03 0.24379E-03 -0.14154E-02 232 0.463E-01 0.286E-02
DAV: 2 -0.112269331232E+03 -0.21845E-03 -0.23846E-04 212 0.556E-02 0.182E-02
DAV: 3 -0.112269393039E+03 -0.61807E-04 -0.79954E-06 176 0.120E-02 0.935E-03
DAV: 4 -0.112269353487E+03 0.39552E-04 -0.59332E-06 168 0.999E-03 0.241E-03
DAV: 5 -0.112269443454E+03 -0.89967E-04 -0.12938E-06 176 0.485E-03 0.165E-03
DAV: 6 -0.112269443329E+03 0.12464E-06 -0.35550E-07 176 0.284E-03
478 F= -.11226944E+03 E0= -.11227138E+03 d E =-.899709E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000090 1 .order -0.000087 -0.000099 -0.000074
step: 0.7795(harm= 0.7848) dis= 0.00482 next Energy= -112.269553 (dE=-0.199E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268339300E+03 0.11042E-02 -0.12742E-01 208 0.139E+00 0.859E-02
DAV: 2 -0.112269111530E+03 -0.77223E-03 -0.21510E-03 224 0.167E-01 0.546E-02
DAV: 3 -0.112269333636E+03 -0.22211E-03 -0.83059E-05 224 0.361E-02 0.279E-02
DAV: 4 -0.112269232078E+03 0.10156E-03 -0.38481E-05 232 0.251E-02 0.760E-03
DAV: 5 -0.112269498345E+03 -0.26627E-03 -0.57217E-06 172 0.111E-02 0.439E-03
DAV: 6 -0.112269527867E+03 -0.29522E-04 -0.35018E-06 184 0.789E-03 0.217E-03
DAV: 7 -0.112269544009E+03 -0.16141E-04 -0.55009E-07 216 0.331E-03 0.146E-03
DAV: 8 -0.112269547686E+03 -0.36775E-05 -0.34546E-07 184 0.303E-03
479 F= -.11226955E+03 E0= -.11227148E+03 d E =-.194328E-03 mag= 2.0000
curvature: -5.15 expect dE=-0.474E-02 dE for cont linesearch -0.310E-06
trial: gam= 1.84317 g(F)= 0.919E-03 g(S)= 0.000E+00 ort =-0.200E-04 (trialstep = 0.885E-01)
search vector abs. value= 0.235E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269307221E+03 0.23679E-03 -0.10308E-02 224 0.395E-01 0.246E-02
DAV: 2 -0.112269516864E+03 -0.20964E-03 -0.18371E-04 224 0.481E-02 0.155E-02
DAV: 3 -0.112269583164E+03 -0.66300E-04 -0.57826E-06 172 0.105E-02 0.821E-03
DAV: 4 -0.112269536287E+03 0.46877E-04 -0.49270E-06 176 0.921E-03 0.217E-03
DAV: 5 -0.112269625493E+03 -0.89206E-04 -0.11161E-06 192 0.451E-03 0.153E-03
DAV: 6 -0.112269623821E+03 0.16716E-05 -0.27150E-07 176 0.251E-03
480 F= -.11226962E+03 E0= -.11227156E+03 d E =-.761354E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000076 1 .order -0.000068 -0.000078 -0.000059
step: 0.3539(harm= 0.3550) dis= 0.00430 next Energy= -112.269704 (dE=-0.157E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268549023E+03 0.10765E-02 -0.92768E-02 208 0.118E+00 0.736E-02
DAV: 2 -0.112269287188E+03 -0.73816E-03 -0.16518E-03 220 0.144E-01 0.467E-02
DAV: 3 -0.112269526408E+03 -0.23922E-03 -0.55155E-05 220 0.308E-02 0.244E-02
DAV: 4 -0.112269393482E+03 0.13293E-03 -0.33150E-05 224 0.229E-02 0.708E-03
DAV: 5 -0.112269677854E+03 -0.28437E-03 -0.49713E-06 176 0.104E-02 0.411E-03
DAV: 6 -0.112269695380E+03 -0.17526E-04 -0.32179E-06 180 0.753E-03 0.207E-03
DAV: 7 -0.112269712570E+03 -0.17190E-04 -0.52847E-07 216 0.316E-03 0.136E-03
DAV: 8 -0.112269714733E+03 -0.21624E-05 -0.32000E-07 192 0.274E-03
481 F= -.11226971E+03 E0= -.11227165E+03 d E =-.167047E-03 mag= 2.0000
curvature: -4.73 expect dE=-0.363E-02 dE for cont linesearch -0.155E-07
trial: gam= 0.73087 g(F)= 0.769E-03 g(S)= 0.000E+00 ort = 0.879E-05 (trialstep = 0.142E+00)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269354702E+03 0.35787E-03 -0.15238E-02 224 0.483E-01 0.305E-02
DAV: 2 -0.112269653691E+03 -0.29899E-03 -0.27668E-04 224 0.591E-02 0.184E-02
DAV: 3 -0.112269760794E+03 -0.10710E-03 -0.71627E-06 192 0.119E-02 0.100E-02
DAV: 4 -0.112269677435E+03 0.83359E-04 -0.59127E-06 176 0.105E-02 0.230E-03
DAV: 5 -0.112269814552E+03 -0.13712E-03 -0.15325E-06 176 0.533E-03 0.156E-03
DAV: 6 -0.112269818368E+03 -0.38153E-05 -0.27822E-07 168 0.254E-03
482 F= -.11226982E+03 E0= -.11227175E+03 d E =-.103635E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000104 1 .order -0.000096 -0.000110 -0.000083
step: 0.5662(harm= 0.5819) dis= 0.00542 next Energy= -112.269940 (dE=-0.226E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268286979E+03 0.15276E-02 -0.13713E-01 208 0.145E+00 0.915E-02
DAV: 2 -0.112269329970E+03 -0.10430E-02 -0.24872E-03 216 0.177E-01 0.553E-02
DAV: 3 -0.112269709417E+03 -0.37945E-03 -0.70653E-05 232 0.351E-02 0.300E-02
DAV: 4 -0.112269470899E+03 0.23852E-03 -0.44293E-05 248 0.281E-02 0.743E-03
DAV: 5 -0.112269913409E+03 -0.44251E-03 -0.80743E-06 176 0.127E-02 0.459E-03
DAV: 6 -0.112269929236E+03 -0.15827E-04 -0.27077E-06 184 0.724E-03 0.231E-03
DAV: 7 -0.112269945491E+03 -0.16255E-04 -0.52709E-07 216 0.297E-03 0.142E-03
DAV: 8 -0.112269953693E+03 -0.82015E-05 -0.19653E-07 184 0.212E-03
483 F= -.11226995E+03 E0= -.11227189E+03 d E =-.238960E-03 mag= 2.0000
curvature: -5.00 expect dE=-0.301E-02 dE for cont linesearch -0.271E-06
trial: gam= 0.86700 g(F)= 0.602E-03 g(S)= 0.000E+00 ort = 0.269E-04 (trialstep = 0.226E+00)
search vector abs. value= 0.107E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269268472E+03 0.67702E-03 -0.32892E-02 232 0.706E-01 0.441E-02
DAV: 2 -0.112269775152E+03 -0.50668E-03 -0.58846E-04 224 0.859E-02 0.268E-02
DAV: 3 -0.112269961857E+03 -0.18671E-03 -0.15636E-05 192 0.175E-02 0.144E-02
DAV: 4 -0.112269827659E+03 0.13420E-03 -0.13329E-05 176 0.154E-02 0.337E-03
DAV: 5 -0.112270058596E+03 -0.23094E-03 -0.34146E-06 176 0.793E-03 0.236E-03
DAV: 6 -0.112270068752E+03 -0.10156E-04 -0.56792E-07 176 0.346E-03 0.130E-03
DAV: 7 -0.112270072514E+03 -0.37621E-05 -0.27645E-07 184 0.202E-03
484 F= -.11227007E+03 E0= -.11227201E+03 d E =-.118821E-03 mag= 2.0000
trial-energy change: -0.000119 1 .order -0.000116 -0.000142 -0.000090
step: 0.6180(harm= 0.6180) dis= 0.00511 next Energy= -112.270147 (dE=-0.193E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268635673E+03 0.14331E-02 -0.98231E-02 208 0.122E+00 0.762E-02
DAV: 2 -0.112269575487E+03 -0.93981E-03 -0.17550E-03 224 0.148E-01 0.464E-02
DAV: 3 -0.112269920231E+03 -0.34474E-03 -0.50016E-05 232 0.301E-02 0.248E-02
DAV: 4 -0.112269700829E+03 0.21940E-03 -0.34839E-05 240 0.242E-02 0.620E-03
DAV: 5 -0.112270097275E+03 -0.39645E-03 -0.62234E-06 176 0.111E-02 0.395E-03
DAV: 6 -0.112270126161E+03 -0.28886E-04 -0.18209E-06 184 0.575E-03 0.187E-03
DAV: 7 -0.112270144874E+03 -0.18714E-04 -0.41858E-07 188 0.270E-03 0.104E-03
DAV: 8 -0.112270156589E+03 -0.11715E-04 -0.14451E-07 184 0.180E-03 0.437E-04
DAV: 9 -0.112270161576E+03 -0.49865E-05 -0.56383E-08 216 0.106E-03
485 F= -.11227016E+03 E0= -.11227209E+03 d E =-.207883E-03 mag= 2.0000
curvature: -5.27 expect dE=-0.599E-02 dE for cont linesearch -0.899E-08
trial: gam= 1.91036 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.427E-05 (trialstep = 0.811E-01)
search vector abs. value= 0.401E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269675975E+03 0.48061E-03 -0.15431E-02 224 0.482E-01 0.296E-02
DAV: 2 -0.112270034270E+03 -0.35829E-03 -0.26641E-04 216 0.578E-02 0.182E-02
DAV: 3 -0.112270155011E+03 -0.12074E-03 -0.63022E-06 176 0.114E-02 0.958E-03
DAV: 4 -0.112270063959E+03 0.91052E-04 -0.59618E-06 172 0.101E-02 0.208E-03
DAV: 5 -0.112270242123E+03 -0.17816E-03 -0.15521E-06 164 0.536E-03 0.141E-03
DAV: 6 -0.112270239904E+03 0.22196E-05 -0.21753E-07 172 0.205E-03
486 F= -.11227024E+03 E0= -.11227217E+03 d E =-.783277E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000078 1 .order -0.000084 -0.000093 -0.000076
step: 0.3245(harm= 0.4414) dis= 0.00518 next Energy= -112.270414 (dE=-0.252E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268404258E+03 0.18379E-02 -0.13894E-01 208 0.145E+00 0.890E-02
DAV: 2 -0.112269630358E+03 -0.12261E-02 -0.24055E-03 216 0.173E-01 0.547E-02
DAV: 3 -0.112270045893E+03 -0.41554E-03 -0.63182E-05 232 0.335E-02 0.287E-02
DAV: 4 -0.112269797309E+03 0.24858E-03 -0.44863E-05 240 0.271E-02 0.657E-03
DAV: 5 -0.112270342145E+03 -0.54484E-03 -0.79623E-06 184 0.121E-02 0.426E-03
DAV: 6 -0.112270351886E+03 -0.97409E-05 -0.14161E-06 176 0.524E-03
487 F= -.11227035E+03 E0= -.11227228E+03 d E =-.190310E-03 mag= 2.0000
curvature: -6.92 expect dE=-0.341E-02 dE for cont linesearch -0.125E-04
ZBRENT: extrapolating
opt : 0.4231 next Energy= -112.270365 (dE=-0.204E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269672230E+03 0.66992E-03 -0.22864E-02 224 0.586E-01 0.362E-02
DAV: 2 -0.112270137486E+03 -0.46526E-03 -0.39849E-04 224 0.707E-02 0.222E-02
DAV: 3 -0.112270288122E+03 -0.15064E-03 -0.91328E-06 168 0.137E-02 0.117E-02
DAV: 4 -0.112270183288E+03 0.10483E-03 -0.89592E-06 176 0.124E-02 0.262E-03
DAV: 5 -0.112270406940E+03 -0.22365E-03 -0.23001E-06 168 0.647E-03 0.176E-03
DAV: 6 -0.112270400370E+03 0.65708E-05 -0.33170E-07 176 0.252E-03
488 F= -.11227040E+03 E0= -.11227233E+03 d E =-.238794E-03 mag= 2.0000
curvature: -7.35 expect dE=-0.534E-02 dE for cont linesearch -0.611E-08
trial: gam= 0.62921 g(F)= 0.727E-03 g(S)= 0.000E+00 ort =-0.578E-05 (trialstep = 0.150E+00)
search vector abs. value= 0.166E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269768038E+03 0.63890E-03 -0.19397E-02 224 0.538E-01 0.339E-02
DAV: 2 -0.112270231634E+03 -0.46360E-03 -0.35458E-04 224 0.661E-02 0.212E-02
DAV: 3 -0.112270389529E+03 -0.15789E-03 -0.93801E-06 176 0.143E-02 0.111E-02
DAV: 4 -0.112270291331E+03 0.98197E-04 -0.91966E-06 176 0.124E-02 0.311E-03
DAV: 5 -0.112270505697E+03 -0.21437E-03 -0.20245E-06 180 0.636E-03 0.215E-03
DAV: 6 -0.112270489331E+03 0.16366E-04 -0.87342E-07 168 0.464E-03 0.896E-04
DAV: 7 -0.112270510235E+03 -0.20904E-04 -0.22143E-07 200 0.200E-03 0.663E-04
DAV: 8 -0.112270508234E+03 0.20011E-05 -0.71190E-08 200 0.136E-03
489 F= -.11227051E+03 E0= -.11227244E+03 d E =-.107864E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000108 1 .order -0.000095 -0.000108 -0.000083
step: 0.5981(harm= 0.6358) dis= 0.00628 next Energy= -112.270630 (dE=-0.230E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268118615E+03 0.23916E-02 -0.17428E-01 208 0.161E+00 0.101E-01
DAV: 2 -0.112269666132E+03 -0.15475E-02 -0.31703E-03 216 0.197E-01 0.636E-02
DAV: 3 -0.112270201225E+03 -0.53509E-03 -0.95913E-05 248 0.423E-02 0.330E-02
DAV: 4 -0.112269952282E+03 0.24894E-03 -0.61722E-05 232 0.310E-02 0.931E-03
DAV: 5 -0.112270546034E+03 -0.59375E-03 -0.98285E-06 192 0.144E-02 0.545E-03
DAV: 6 -0.112270588443E+03 -0.42408E-04 -0.49121E-06 188 0.932E-03 0.262E-03
DAV: 7 -0.112270628230E+03 -0.39787E-04 -0.79180E-07 200 0.411E-03 0.166E-03
DAV: 8 -0.112270628516E+03 -0.28598E-06 -0.57472E-07 180 0.368E-03
490 F= -.11227063E+03 E0= -.11227256E+03 d E =-.228146E-03 mag= 2.0000
curvature: -7.25 expect dE=-0.553E-02 dE for cont linesearch -0.202E-05
trial: gam= 0.93678 g(F)= 0.764E-03 g(S)= 0.000E+00 ort = 0.679E-04 (trialstep = 0.239E+00)
search vector abs. value= 0.155E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269568101E+03 0.10601E-02 -0.47054E-02 232 0.836E-01 0.523E-02
DAV: 2 -0.112270308865E+03 -0.74076E-03 -0.83277E-04 212 0.101E-01 0.339E-02
DAV: 3 -0.112270552577E+03 -0.24371E-03 -0.29111E-05 224 0.222E-02 0.173E-02
DAV: 4 -0.112270430609E+03 0.12197E-03 -0.14779E-05 192 0.152E-02 0.471E-03
DAV: 5 -0.112270698674E+03 -0.26806E-03 -0.28789E-06 176 0.769E-03 0.268E-03
DAV: 6 -0.112270761944E+03 -0.63270E-04 -0.10074E-06 184 0.444E-03 0.117E-03
DAV: 7 -0.112270767782E+03 -0.58384E-05 -0.19372E-07 192 0.194E-03
491 F= -.11227077E+03 E0= -.11227270E+03 d E =-.139266E-03 mag= 2.0000
trial-energy change: -0.000139 1 .order -0.000127 -0.000198 -0.000055
step: 0.3324(harm= 0.3324) dis= 0.00329 next Energy= -112.270766 (dE=-0.137E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270364517E+03 0.39743E-03 -0.71483E-03 220 0.326E-01 0.204E-02
DAV: 2 -0.112270632069E+03 -0.26755E-03 -0.12632E-04 224 0.393E-02 0.132E-02
DAV: 3 -0.112270715256E+03 -0.83186E-04 -0.39188E-06 164 0.862E-03 0.672E-03
DAV: 4 -0.112270659881E+03 0.55375E-04 -0.31749E-06 176 0.704E-03 0.179E-03
DAV: 5 -0.112270785481E+03 -0.12560E-03 -0.72748E-07 168 0.383E-03 0.120E-03
DAV: 6 -0.112270784091E+03 0.13903E-05 -0.25813E-07 184 0.235E-03
492 F= -.11227078E+03 E0= -.11227272E+03 d E =-.155575E-03 mag= 2.0000
curvature: -3.11 expect dE=-0.169E-02 dE for cont linesearch -0.232E-10
trial: gam= 0.84131 g(F)= 0.543E-03 g(S)= 0.000E+00 ort =-0.340E-06 (trialstep = 0.258E+00)
search vector abs. value= 0.115E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269782996E+03 0.10025E-02 -0.44065E-02 208 0.816E-01 0.527E-02
DAV: 2 -0.112270469789E+03 -0.68679E-03 -0.75027E-04 224 0.982E-02 0.314E-02
DAV: 3 -0.112270718377E+03 -0.24859E-03 -0.23194E-05 200 0.205E-02 0.164E-02
DAV: 4 -0.112270573197E+03 0.14518E-03 -0.13669E-05 176 0.154E-02 0.394E-03
DAV: 5 -0.112270876290E+03 -0.30309E-03 -0.34693E-06 184 0.802E-03 0.228E-03
DAV: 6 -0.112270892517E+03 -0.16227E-04 -0.57104E-07 176 0.334E-03 0.117E-03
DAV: 7 -0.112270895220E+03 -0.27034E-05 -0.18191E-07 176 0.180E-03
493 F= -.11227090E+03 E0= -.11227283E+03 d E =-.111129E-03 mag= 2.0000
trial-energy change: -0.000111 1 .order -0.000117 -0.000140 -0.000094
step: 0.7803(harm= 0.7803) dis= 0.00662 next Energy= -112.270996 (dE=-0.212E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268504761E+03 0.23878E-02 -0.18092E-01 208 0.165E+00 0.107E-01
DAV: 2 -0.112270020239E+03 -0.15155E-02 -0.30781E-03 216 0.199E-01 0.637E-02
DAV: 3 -0.112270552713E+03 -0.53247E-03 -0.98995E-05 224 0.412E-02 0.331E-02
DAV: 4 -0.112270269624E+03 0.28309E-03 -0.50944E-05 240 0.287E-02 0.831E-03
DAV: 5 -0.112270894811E+03 -0.62519E-03 -0.93544E-06 192 0.133E-02 0.469E-03
DAV: 6 -0.112270935076E+03 -0.40264E-04 -0.14583E-06 180 0.518E-03 0.222E-03
DAV: 7 -0.112270961966E+03 -0.26890E-04 -0.36294E-07 176 0.270E-03 0.107E-03
DAV: 8 -0.112270982925E+03 -0.20959E-04 -0.20242E-07 200 0.189E-03 0.475E-04
DAV: 9 -0.112270994511E+03 -0.11586E-04 -0.61362E-08 224 0.106E-03 0.329E-04
DAV: 10 -0.112270997368E+03 -0.28578E-05 -0.66442E-08 200 0.119E-03
494 F= -.11227100E+03 E0= -.11227293E+03 d E =-.213278E-03 mag= 2.0000
curvature: -8.26 expect dE=-0.598E-02 dE for cont linesearch -0.602E-06
trial: gam= 1.13507 g(F)= 0.724E-03 g(S)= 0.000E+00 ort =-0.289E-04 (trialstep = 0.269E+00)
search vector abs. value= 0.155E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269717518E+03 0.12770E-02 -0.65103E-02 224 0.991E-01 0.618E-02
DAV: 2 -0.112270564825E+03 -0.84731E-03 -0.11169E-03 216 0.118E-01 0.386E-02
DAV: 3 -0.112270883487E+03 -0.31866E-03 -0.36319E-05 220 0.244E-02 0.203E-02
DAV: 4 -0.112270702352E+03 0.18114E-03 -0.17642E-05 208 0.172E-02 0.468E-03
DAV: 5 -0.112271041607E+03 -0.33926E-03 -0.38686E-06 184 0.855E-03 0.270E-03
DAV: 6 -0.112271106275E+03 -0.64668E-04 -0.69571E-07 176 0.359E-03 0.130E-03
DAV: 7 -0.112271094670E+03 0.11605E-04 -0.18909E-07 176 0.176E-03 0.549E-04
DAV: 8 -0.112271118916E+03 -0.24246E-04 -0.67458E-08 200 0.107E-03 0.250E-04
DAV: 9 -0.112271123707E+03 -0.47905E-05 -0.24376E-08 216 0.638E-04
495 F= -.11227112E+03 E0= -.11227306E+03 d E =-.126338E-03 mag= 2.0000
trial-energy change: -0.000126 1 .order -0.000121 -0.000186 -0.000056
step: 0.3865(harm= 0.3865) dis= 0.00388 next Energy= -112.271131 (dE=-0.134E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270585139E+03 0.53378E-03 -0.12331E-02 232 0.431E-01 0.269E-02
DAV: 2 -0.112270924716E+03 -0.33958E-03 -0.21168E-04 232 0.516E-02 0.168E-02
DAV: 3 -0.112271048775E+03 -0.12406E-03 -0.61144E-06 176 0.108E-02 0.887E-03
DAV: 4 -0.112270960084E+03 0.88691E-04 -0.48005E-06 172 0.885E-03 0.204E-03
DAV: 5 -0.112271119526E+03 -0.15944E-03 -0.11752E-06 176 0.471E-03 0.129E-03
DAV: 6 -0.112271125095E+03 -0.55686E-05 -0.24502E-07 168 0.230E-03
496 F= -.11227113E+03 E0= -.11227306E+03 d E =-.127727E-03 mag= 2.0000
curvature: -4.32 expect dE=-0.301E-02 dE for cont linesearch -0.163E-06
trial: gam= 0.96843 g(F)= 0.697E-03 g(S)= 0.000E+00 ort =-0.241E-04 (trialstep = 0.293E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269767005E+03 0.13525E-02 -0.74559E-02 212 0.106E+00 0.662E-02
DAV: 2 -0.112270682492E+03 -0.91549E-03 -0.12910E-03 220 0.127E-01 0.412E-02
DAV: 3 -0.112271001117E+03 -0.31863E-03 -0.41595E-05 232 0.260E-02 0.215E-02
DAV: 4 -0.112270826978E+03 0.17414E-03 -0.20111E-05 240 0.183E-02 0.501E-03
DAV: 5 -0.112271183957E+03 -0.35698E-03 -0.37711E-06 180 0.842E-03 0.296E-03
DAV: 6 -0.112271254692E+03 -0.70735E-04 -0.63686E-07 184 0.347E-03 0.143E-03
DAV: 7 -0.112271244155E+03 0.10537E-04 -0.23202E-07 180 0.195E-03 0.606E-04
DAV: 8 -0.112271268544E+03 -0.24389E-04 -0.66727E-08 200 0.114E-03 0.353E-04
DAV: 9 -0.112271273010E+03 -0.44666E-05 -0.39774E-08 208 0.883E-04
497 F= -.11227127E+03 E0= -.11227321E+03 d E =-.147915E-03 mag= 2.0000
trial-energy change: -0.000148 1 .order -0.000136 -0.000197 -0.000075
step: 0.4716(harm= 0.4716) dis= 0.00458 next Energy= -112.271284 (dE=-0.159E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270439189E+03 0.82935E-03 -0.27841E-02 224 0.650E-01 0.404E-02
DAV: 2 -0.112270963820E+03 -0.52463E-03 -0.48137E-04 220 0.778E-02 0.252E-02
DAV: 3 -0.112271149759E+03 -0.18594E-03 -0.14321E-05 180 0.160E-02 0.131E-02
DAV: 4 -0.112271029725E+03 0.12003E-03 -0.91337E-06 184 0.125E-02 0.299E-03
DAV: 5 -0.112271264892E+03 -0.23517E-03 -0.22879E-06 172 0.651E-03 0.188E-03
DAV: 6 -0.112271285707E+03 -0.20816E-04 -0.40377E-07 172 0.270E-03 0.965E-04
DAV: 7 -0.112271285332E+03 0.37535E-06 -0.14953E-07 176 0.152E-03
498 F= -.11227129E+03 E0= -.11227322E+03 d E =-.160237E-03 mag= 2.0000
curvature: -5.30 expect dE=-0.345E-02 dE for cont linesearch -0.130E-06
trial: gam= 0.88601 g(F)= 0.651E-03 g(S)= 0.000E+00 ort = 0.193E-04 (trialstep = 0.328E+00)
search vector abs. value= 0.126E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269952372E+03 0.13333E-02 -0.78848E-02 208 0.109E+00 0.665E-02
DAV: 2 -0.112270874412E+03 -0.92204E-03 -0.13405E-03 212 0.130E-01 0.426E-02
DAV: 3 -0.112271194038E+03 -0.31963E-03 -0.42925E-05 224 0.276E-02 0.220E-02
DAV: 4 -0.112271032110E+03 0.16193E-03 -0.24216E-05 244 0.199E-02 0.581E-03
DAV: 5 -0.112271407180E+03 -0.37507E-03 -0.40741E-06 176 0.932E-03 0.327E-03
DAV: 6 -0.112271442086E+03 -0.34906E-04 -0.12694E-06 192 0.468E-03 0.158E-03
DAV: 7 -0.112271452121E+03 -0.10034E-04 -0.22835E-07 200 0.218E-03 0.886E-04
DAV: 8 -0.112271461549E+03 -0.94278E-05 -0.12864E-07 184 0.171E-03
499 F= -.11227146E+03 E0= -.11227339E+03 d E =-.176217E-03 mag= 2.0000
trial-energy change: -0.000176 1 .order -0.000174 -0.000219 -0.000129
step: 0.7996(harm= 0.7996) dis= 0.00665 next Energy= -112.271552 (dE=-0.267E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269293430E+03 0.21587E-02 -0.16215E-01 208 0.157E+00 0.955E-02
DAV: 2 -0.112270678010E+03 -0.13846E-02 -0.27615E-03 216 0.186E-01 0.612E-02
DAV: 3 -0.112271148504E+03 -0.47049E-03 -0.88544E-05 228 0.396E-02 0.316E-02
DAV: 4 -0.112270922813E+03 0.22569E-03 -0.50445E-05 240 0.286E-02 0.837E-03
DAV: 5 -0.112271466232E+03 -0.54342E-03 -0.86571E-06 192 0.131E-02 0.477E-03
DAV: 6 -0.112271520662E+03 -0.54429E-04 -0.22976E-06 192 0.616E-03 0.230E-03
DAV: 7 -0.112271538907E+03 -0.18245E-04 -0.42669E-07 192 0.296E-03 0.127E-03
DAV: 8 -0.112271548761E+03 -0.98547E-05 -0.24681E-07 192 0.226E-03
500 F= -.11227155E+03 E0= -.11227348E+03 d E =-.263429E-03 mag= 2.0000
curvature: -7.53 expect dE=-0.760E-02 dE for cont linesearch -0.246E-07
trial: gam= 1.57860 g(F)= 0.101E-02 g(S)= 0.000E+00 ort = 0.641E-05 (trialstep = 0.164E+00)
search vector abs. value= 0.324E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270558111E+03 0.98080E-03 -0.50954E-02 224 0.881E-01 0.540E-02
DAV: 2 -0.112271256741E+03 -0.69863E-03 -0.87022E-04 216 0.105E-01 0.343E-02
DAV: 3 -0.112271508928E+03 -0.25219E-03 -0.25914E-05 204 0.219E-02 0.181E-02
DAV: 4 -0.112271349423E+03 0.15951E-03 -0.20182E-05 224 0.179E-02 0.488E-03
DAV: 5 -0.112271671911E+03 -0.32249E-03 -0.31194E-06 176 0.808E-03 0.295E-03
DAV: 6 -0.112271670694E+03 0.12177E-05 -0.14109E-06 176 0.509E-03
501 F= -.11227167E+03 E0= -.11227360E+03 d E =-.121932E-03 mag= 2.0000
trial-energy change: -0.000122 1 .order -0.000131 -0.000167 -0.000094
step: 0.3743(harm= 0.3743) dis= 0.00507 next Energy= -112.271740 (dE=-0.191E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270243221E+03 0.14287E-02 -0.83381E-02 208 0.113E+00 0.693E-02
DAV: 2 -0.112271171170E+03 -0.92795E-03 -0.14278E-03 224 0.134E-01 0.439E-02
DAV: 3 -0.112271495655E+03 -0.32449E-03 -0.41501E-05 220 0.277E-02 0.231E-02
DAV: 4 -0.112271309738E+03 0.18592E-03 -0.28006E-05 224 0.212E-02 0.630E-03
DAV: 5 -0.112271713918E+03 -0.40418E-03 -0.45785E-06 176 0.963E-03 0.354E-03
DAV: 6 -0.112271726357E+03 -0.12439E-04 -0.15029E-06 160 0.522E-03 0.154E-03
DAV: 7 -0.112271746575E+03 -0.20217E-04 -0.30046E-07 200 0.237E-03 0.829E-04
DAV: 8 -0.112271754338E+03 -0.77635E-05 -0.11773E-07 184 0.165E-03
502 F= -.11227175E+03 E0= -.11227369E+03 d E =-.205577E-03 mag= 2.0000
curvature: -5.94 expect dE=-0.529E-02 dE for cont linesearch -0.279E-06
trial: gam= 0.99285 g(F)= 0.892E-03 g(S)= 0.000E+00 ort =-0.390E-04 (trialstep = 0.204E+00)
search vector abs. value= 0.327E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270477707E+03 0.12689E-02 -0.75963E-02 208 0.107E+00 0.671E-02
DAV: 2 -0.112271347980E+03 -0.87027E-03 -0.12734E-03 216 0.126E-01 0.417E-02
DAV: 3 -0.112271660542E+03 -0.31256E-03 -0.37005E-05 224 0.252E-02 0.219E-02
DAV: 4 -0.112271472480E+03 0.18806E-03 -0.22657E-05 232 0.191E-02 0.521E-03
DAV: 5 -0.112271867121E+03 -0.39464E-03 -0.37206E-06 176 0.873E-03 0.300E-03
DAV: 6 -0.112271880080E+03 -0.12959E-04 -0.11850E-06 164 0.459E-03 0.141E-03
DAV: 7 -0.112271897562E+03 -0.17482E-04 -0.21100E-07 196 0.199E-03 0.811E-04
DAV: 8 -0.112271904761E+03 -0.71993E-05 -0.11219E-07 176 0.160E-03
503 F= -.11227190E+03 E0= -.11227384E+03 d E =-.150423E-03 mag= 2.0000
trial-energy change: -0.000150 1 .order -0.000145 -0.000174 -0.000115
step: 0.6063(harm= 0.6063) dis= 0.00841 next Energy= -112.272013 (dE=-0.259E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268921532E+03 0.29760E-02 -0.29520E-01 208 0.212E+00 0.132E-01
DAV: 2 -0.112270813363E+03 -0.18918E-02 -0.49530E-03 216 0.249E-01 0.822E-02
DAV: 3 -0.112271456947E+03 -0.64358E-03 -0.14443E-04 240 0.496E-02 0.433E-02
DAV: 4 -0.112271100096E+03 0.35685E-03 -0.88450E-05 232 0.375E-02 0.104E-02
DAV: 5 -0.112271903778E+03 -0.80368E-03 -0.14754E-05 192 0.164E-02 0.599E-03
DAV: 6 -0.112271941480E+03 -0.37702E-04 -0.39189E-06 172 0.815E-03 0.282E-03
DAV: 7 -0.112271985559E+03 -0.44079E-04 -0.73373E-07 200 0.369E-03 0.155E-03
DAV: 8 -0.112271990617E+03 -0.50576E-05 -0.37576E-07 176 0.282E-03
504 F= -.11227199E+03 E0= -.11227392E+03 d E =-.236279E-03 mag= 2.0000
curvature: -11.63 expect dE=-0.128E-01 dE for cont linesearch -0.595E-06
trial: gam= 0.94796 g(F)= 0.110E-02 g(S)= 0.000E+00 ort =-0.409E-04 (trialstep = 0.284E+00)
search vector abs. value= 0.304E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270164837E+03 0.18207E-02 -0.13856E-01 208 0.145E+00 0.908E-02
DAV: 2 -0.112271422594E+03 -0.12578E-02 -0.24316E-03 224 0.175E-01 0.564E-02
DAV: 3 -0.112271882661E+03 -0.46007E-03 -0.75264E-05 220 0.345E-02 0.300E-02
DAV: 4 -0.112271616816E+03 0.26585E-03 -0.40627E-05 224 0.255E-02 0.690E-03
DAV: 5 -0.112272114051E+03 -0.49723E-03 -0.77265E-06 192 0.115E-02 0.406E-03
DAV: 6 -0.112272198252E+03 -0.84201E-04 -0.10874E-06 184 0.438E-03 0.192E-03
DAV: 7 -0.112272200580E+03 -0.23285E-05 -0.32113E-07 184 0.227E-03
505 F= -.11227220E+03 E0= -.11227413E+03 d E =-.209963E-03 mag= 2.0000
trial-energy change: -0.000210 1 .order -0.000203 -0.000301 -0.000105
step: 0.4369(harm= 0.4369) dis= 0.00570 next Energy= -112.272222 (dE=-0.231E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271224394E+03 0.97386E-03 -0.39788E-02 224 0.775E-01 0.487E-02
DAV: 2 -0.112271853621E+03 -0.62923E-03 -0.69904E-04 224 0.937E-02 0.302E-02
DAV: 3 -0.112272090117E+03 -0.23650E-03 -0.20469E-05 192 0.185E-02 0.161E-02
DAV: 4 -0.112271933195E+03 0.15692E-03 -0.12756E-05 172 0.147E-02 0.353E-03
DAV: 5 -0.112272217607E+03 -0.28441E-03 -0.31641E-06 176 0.753E-03 0.219E-03
DAV: 6 -0.112272249763E+03 -0.32156E-04 -0.54016E-07 172 0.315E-03 0.109E-03
DAV: 7 -0.112272244682E+03 0.50810E-05 -0.18862E-07 200 0.168E-03
506 F= -.11227224E+03 E0= -.11227418E+03 d E =-.254065E-03 mag= 2.0000
curvature: -6.27 expect dE=-0.772E-02 dE for cont linesearch -0.946E-07
trial: gam= 1.13659 g(F)= 0.123E-02 g(S)= 0.000E+00 ort =-0.214E-04 (trialstep = 0.237E+00)
search vector abs. value= 0.405E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270448557E+03 0.18012E-02 -0.12459E-01 208 0.137E+00 0.855E-02
DAV: 2 -0.112271671417E+03 -0.12229E-02 -0.21959E-03 216 0.167E-01 0.531E-02
DAV: 3 -0.112272122061E+03 -0.45064E-03 -0.67708E-05 232 0.331E-02 0.280E-02
DAV: 4 -0.112271882318E+03 0.23974E-03 -0.34912E-05 232 0.240E-02 0.640E-03
DAV: 5 -0.112272368725E+03 -0.48641E-03 -0.68543E-06 188 0.108E-02 0.378E-03
DAV: 6 -0.112272439378E+03 -0.70653E-04 -0.83185E-07 192 0.392E-03 0.185E-03
DAV: 7 -0.112272436540E+03 0.28383E-05 -0.32121E-07 176 0.229E-03
507 F= -.11227244E+03 E0= -.11227437E+03 d E =-.191858E-03 mag= 2.0000
trial-energy change: -0.000192 1 .order -0.000208 -0.000286 -0.000131
step: 0.4377(harm= 0.4377) dis= 0.00666 next Energy= -112.272509 (dE=-0.264E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270828491E+03 0.16109E-02 -0.89956E-02 208 0.116E+00 0.727E-02
DAV: 2 -0.112271852255E+03 -0.10238E-02 -0.15869E-03 212 0.142E-01 0.452E-02
DAV: 3 -0.112272231062E+03 -0.37881E-03 -0.48747E-05 228 0.281E-02 0.238E-02
DAV: 4 -0.112272022815E+03 0.20825E-03 -0.25249E-05 224 0.204E-02 0.542E-03
DAV: 5 -0.112272436297E+03 -0.41348E-03 -0.47782E-06 172 0.934E-03 0.317E-03
DAV: 6 -0.112272495925E+03 -0.59628E-04 -0.80703E-07 184 0.388E-03 0.155E-03
DAV: 7 -0.112272491669E+03 0.42560E-05 -0.25729E-07 176 0.207E-03
508 F= -.11227249E+03 E0= -.11227442E+03 d E =-.246987E-03 mag= 2.0000
curvature: -7.34 expect dE=-0.595E-02 dE for cont linesearch -0.106E-05
trial: gam= 0.73159 g(F)= 0.811E-03 g(S)= 0.000E+00 ort =-0.763E-04 (trialstep = 0.277E+00)
search vector abs. value= 0.224E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270873736E+03 0.16222E-02 -0.88585E-02 208 0.115E+00 0.738E-02
DAV: 2 -0.112271963463E+03 -0.10897E-02 -0.15738E-03 220 0.140E-01 0.452E-02
DAV: 3 -0.112272345031E+03 -0.38157E-03 -0.47971E-05 232 0.280E-02 0.234E-02
DAV: 4 -0.112272144036E+03 0.20099E-03 -0.26558E-05 236 0.207E-02 0.590E-03
DAV: 5 -0.112272611882E+03 -0.46785E-03 -0.42610E-06 176 0.935E-03 0.349E-03
DAV: 6 -0.112272643173E+03 -0.31291E-04 -0.16457E-06 192 0.532E-03 0.163E-03
DAV: 7 -0.112272660816E+03 -0.17643E-04 -0.28291E-07 216 0.238E-03 0.998E-04
DAV: 8 -0.112272669744E+03 -0.89277E-05 -0.15462E-07 184 0.202E-03
509 F= -.11227267E+03 E0= -.11227460E+03 d E =-.178075E-03 mag= 2.0000
trial-energy change: -0.000178 1 .order -0.000164 -0.000209 -0.000118
step: 0.6366(harm= 0.6366) dis= 0.00752 next Energy= -112.272732 (dE=-0.240E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270354569E+03 0.23062E-02 -0.14947E-01 208 0.150E+00 0.960E-02
DAV: 2 -0.112271811086E+03 -0.14565E-02 -0.26556E-03 224 0.182E-01 0.588E-02
DAV: 3 -0.112272312815E+03 -0.50173E-03 -0.81091E-05 240 0.363E-02 0.304E-02
DAV: 4 -0.112272059840E+03 0.25298E-03 -0.45033E-05 224 0.270E-02 0.769E-03
DAV: 5 -0.112272667465E+03 -0.60763E-03 -0.75008E-06 184 0.121E-02 0.459E-03
DAV: 6 -0.112272711047E+03 -0.43582E-04 -0.26958E-06 192 0.671E-03 0.217E-03
DAV: 7 -0.112272735204E+03 -0.24157E-04 -0.46245E-07 208 0.300E-03 0.132E-03
DAV: 8 -0.112272742667E+03 -0.74630E-05 -0.24340E-07 184 0.254E-03
510 F= -.11227274E+03 E0= -.11227468E+03 d E =-.250998E-03 mag= 2.0000
curvature: -9.42 expect dE=-0.780E-02 dE for cont linesearch -0.118E-06
trial: gam= 0.98427 g(F)= 0.827E-03 g(S)= 0.000E+00 ort = 0.168E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.225E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270490888E+03 0.22443E-02 -0.15156E-01 208 0.150E+00 0.923E-02
DAV: 2 -0.112271952426E+03 -0.14615E-02 -0.26933E-03 216 0.183E-01 0.584E-02
DAV: 3 -0.112272438691E+03 -0.48626E-03 -0.88234E-05 236 0.381E-02 0.299E-02
DAV: 4 -0.112272210672E+03 0.22802E-03 -0.50384E-05 232 0.280E-02 0.810E-03
DAV: 5 -0.112272770723E+03 -0.56005E-03 -0.74057E-06 192 0.121E-02 0.493E-03
DAV: 6 -0.112272831866E+03 -0.61143E-04 -0.34493E-06 176 0.776E-03 0.222E-03
DAV: 7 -0.112272878497E+03 -0.46630E-04 -0.61613E-07 200 0.354E-03 0.143E-03
DAV: 8 -0.112272884144E+03 -0.56474E-05 -0.30144E-07 184 0.290E-03
511 F= -.11227288E+03 E0= -.11227482E+03 d E =-.141477E-03 mag= 2.0000
trial-energy change: -0.000141 1 .order -0.000135 -0.000292 0.000022
step: 0.3218(harm= 0.3218) dis= 0.00370 next Energy= -112.272878 (dE=-0.136E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272788221E+03 0.90275E-04 -0.75728E-04 224 0.106E-01 0.650E-03
DAV: 2 -0.112272870110E+03 -0.81889E-04 -0.12651E-05 208 0.130E-02 0.401E-03
DAV: 3 -0.112272886133E+03 -0.16023E-04 -0.92559E-07 184 0.378E-03 0.193E-03
DAV: 4 -0.112272872027E+03 0.14106E-04 -0.41340E-07 192 0.247E-03 0.603E-04
DAV: 5 -0.112272914628E+03 -0.42601E-04 -0.11057E-07 216 0.146E-03 0.381E-04
DAV: 6 -0.112272911937E+03 0.26910E-05 -0.41531E-08 200 0.863E-04
512 F= -.11227291E+03 E0= -.11227484E+03 d E =-.169271E-03 mag= 2.0000
curvature: -4.29 expect dE=-0.265E-02 dE for cont linesearch -0.548E-08
trial: gam= 0.74437 g(F)= 0.617E-03 g(S)= 0.000E+00 ort = 0.536E-05 (trialstep = 0.341E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271214721E+03 0.16999E-02 -0.95759E-02 208 0.120E+00 0.743E-02
DAV: 2 -0.112272332371E+03 -0.11177E-02 -0.17146E-03 216 0.147E-01 0.442E-02
DAV: 3 -0.112272784618E+03 -0.45225E-03 -0.44972E-05 240 0.287E-02 0.239E-02
DAV: 4 -0.112272506691E+03 0.27793E-03 -0.32300E-05 236 0.235E-02 0.632E-03
DAV: 5 -0.112273026758E+03 -0.52007E-03 -0.52954E-06 188 0.107E-02 0.394E-03
DAV: 6 -0.112273034201E+03 -0.74423E-05 -0.21804E-06 184 0.655E-03
513 F= -.11227303E+03 E0= -.11227497E+03 d E =-.122263E-03 mag= 2.0000
trial-energy change: -0.000122 1 .order -0.000156 -0.000212 -0.000101
step: 0.6514(harm= 0.6514) dis= 0.00552 next Energy= -112.273114 (dE=-0.202E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271430074E+03 0.15967E-02 -0.78984E-02 208 0.109E+00 0.677E-02
DAV: 2 -0.112272455071E+03 -0.10250E-02 -0.14210E-03 232 0.134E-01 0.401E-02
DAV: 3 -0.112272853907E+03 -0.39884E-03 -0.34360E-05 216 0.258E-02 0.216E-02
DAV: 4 -0.112272607949E+03 0.24596E-03 -0.26020E-05 224 0.207E-02 0.577E-03
DAV: 5 -0.112273080491E+03 -0.47254E-03 -0.42834E-06 168 0.976E-03 0.348E-03
DAV: 6 -0.112273084858E+03 -0.43675E-05 -0.17712E-06 184 0.590E-03
514 F= -.11227308E+03 E0= -.11227502E+03 d E =-.172921E-03 mag= 2.0000
curvature: -6.87 expect dE=-0.427E-02 dE for cont linesearch -0.299E-07
trial: gam= 1.00476 g(F)= 0.621E-03 g(S)= 0.000E+00 ort = 0.755E-05 (trialstep = 0.381E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270978642E+03 0.21018E-02 -0.13241E-01 208 0.141E+00 0.854E-02
DAV: 2 -0.112272372513E+03 -0.13939E-02 -0.24790E-03 216 0.175E-01 0.516E-02
DAV: 3 -0.112272956258E+03 -0.58375E-03 -0.60234E-05 228 0.335E-02 0.287E-02
DAV: 4 -0.112272579743E+03 0.37652E-03 -0.50155E-05 216 0.295E-02 0.761E-03
DAV: 5 -0.112273207818E+03 -0.62808E-03 -0.92182E-06 200 0.133E-02 0.492E-03
DAV: 6 -0.112273223578E+03 -0.15760E-04 -0.35423E-06 180 0.813E-03 0.210E-03
DAV: 7 -0.112273255903E+03 -0.32325E-04 -0.68159E-07 208 0.355E-03 0.131E-03
DAV: 8 -0.112273260913E+03 -0.50100E-05 -0.22740E-07 180 0.250E-03
515 F= -.11227326E+03 E0= -.11227519E+03 d E =-.176055E-03 mag= 2.0000
trial-energy change: -0.000176 1 .order -0.000151 -0.000240 -0.000063
step: 0.5165(harm= 0.5165) dis= 0.00470 next Energy= -112.273247 (dE=-0.162E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272581730E+03 0.67417E-03 -0.16651E-02 232 0.501E-01 0.303E-02
DAV: 2 -0.112273015875E+03 -0.43415E-03 -0.31191E-04 216 0.621E-02 0.183E-02
DAV: 3 -0.112273204319E+03 -0.18844E-03 -0.67998E-06 176 0.121E-02 0.102E-02
DAV: 4 -0.112273058766E+03 0.14555E-03 -0.78868E-06 180 0.121E-02 0.257E-03
DAV: 5 -0.112273285388E+03 -0.22662E-03 -0.20817E-06 168 0.629E-03 0.190E-03
DAV: 6 -0.112273281234E+03 0.41539E-05 -0.35794E-07 176 0.283E-03
516 F= -.11227328E+03 E0= -.11227521E+03 d E =-.196376E-03 mag= 2.0000
curvature: -5.70 expect dE=-0.440E-02 dE for cont linesearch -0.214E-07
trial: gam= 1.24626 g(F)= 0.771E-03 g(S)= 0.000E+00 ort = 0.721E-05 (trialstep = 0.254E+00)
search vector abs. value= 0.223E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271470670E+03 0.18147E-02 -0.96760E-02 208 0.121E+00 0.721E-02
DAV: 2 -0.112272652508E+03 -0.11818E-02 -0.18342E-03 216 0.149E-01 0.439E-02
DAV: 3 -0.112273165900E+03 -0.51339E-03 -0.41522E-05 232 0.281E-02 0.245E-02
DAV: 4 -0.112272819594E+03 0.34631E-03 -0.36499E-05 224 0.255E-02 0.625E-03
DAV: 5 -0.112273373356E+03 -0.55376E-03 -0.68006E-06 192 0.116E-02 0.421E-03
DAV: 6 -0.112273381893E+03 -0.85370E-05 -0.23899E-06 184 0.643E-03
517 F= -.11227338E+03 E0= -.11227531E+03 d E =-.100660E-03 mag= 2.0000
trial-energy change: -0.000101 1 .order -0.000134 -0.000198 -0.000070
step: 0.3933(harm= 0.3933) dis= 0.00463 next Energy= -112.273435 (dE=-0.153E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272427719E+03 0.94564E-03 -0.29365E-02 232 0.665E-01 0.399E-02
DAV: 2 -0.112273045794E+03 -0.61807E-03 -0.55708E-04 212 0.822E-02 0.241E-02
DAV: 3 -0.112273311380E+03 -0.26559E-03 -0.11563E-05 172 0.155E-02 0.134E-02
DAV: 4 -0.112273119334E+03 0.19205E-03 -0.11948E-05 168 0.152E-02 0.331E-03
DAV: 5 -0.112273435961E+03 -0.31663E-03 -0.31530E-06 168 0.779E-03 0.238E-03
DAV: 6 -0.112273429702E+03 0.62590E-05 -0.54614E-07 192 0.346E-03
518 F= -.11227343E+03 E0= -.11227536E+03 d E =-.148468E-03 mag= 2.0000
curvature: -5.63 expect dE=-0.330E-02 dE for cont linesearch -0.796E-08
trial: gam= 0.77403 g(F)= 0.586E-03 g(S)= 0.000E+00 ort = 0.562E-05 (trialstep = 0.282E+00)
search vector abs. value= 0.140E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271825422E+03 0.16105E-02 -0.76568E-02 208 0.107E+00 0.638E-02
DAV: 2 -0.112272882024E+03 -0.10566E-02 -0.14427E-03 216 0.132E-01 0.388E-02
DAV: 3 -0.112273344367E+03 -0.46234E-03 -0.34771E-05 232 0.256E-02 0.216E-02
DAV: 4 -0.112273043763E+03 0.30060E-03 -0.27375E-05 220 0.221E-02 0.572E-03
DAV: 5 -0.112273526128E+03 -0.48236E-03 -0.50761E-06 176 0.103E-02 0.370E-03
DAV: 6 -0.112273543936E+03 -0.17808E-04 -0.20457E-06 176 0.594E-03 0.177E-03
DAV: 7 -0.112273562617E+03 -0.18681E-04 -0.35092E-07 224 0.264E-03 0.111E-03
DAV: 8 -0.112273567973E+03 -0.53563E-05 -0.13143E-07 184 0.185E-03
519 F= -.11227357E+03 E0= -.11227550E+03 d E =-.138271E-03 mag= 2.0000
trial-energy change: -0.000138 1 .order -0.000134 -0.000166 -0.000101
step: 0.7153(harm= 0.7153) dis= 0.00688 next Energy= -112.273641 (dE=-0.211E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270825376E+03 0.27372E-02 -0.18168E-01 208 0.164E+00 0.983E-02
DAV: 2 -0.112272538509E+03 -0.17131E-02 -0.34175E-03 224 0.203E-01 0.599E-02
DAV: 3 -0.112273271968E+03 -0.73346E-03 -0.82233E-05 232 0.391E-02 0.333E-02
DAV: 4 -0.112272806262E+03 0.46571E-03 -0.65902E-05 240 0.342E-02 0.882E-03
DAV: 5 -0.112273566329E+03 -0.76007E-03 -0.12140E-05 192 0.152E-02 0.580E-03
DAV: 6 -0.112273596367E+03 -0.30038E-04 -0.42965E-06 184 0.832E-03 0.275E-03
DAV: 7 -0.112273628942E+03 -0.32574E-04 -0.75361E-07 200 0.378E-03 0.168E-03
DAV: 8 -0.112273635558E+03 -0.66160E-05 -0.27551E-07 176 0.262E-03
520 F= -.11227364E+03 E0= -.11227557E+03 d E =-.205856E-03 mag= 2.0000
curvature: -8.46 expect dE=-0.679E-02 dE for cont linesearch -0.230E-06
trial: gam= 1.29124 g(F)= 0.803E-03 g(S)= 0.000E+00 ort = 0.195E-04 (trialstep = 0.213E+00)
search vector abs. value= 0.241E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271998753E+03 0.16302E-02 -0.75333E-02 208 0.105E+00 0.620E-02
DAV: 2 -0.112273074476E+03 -0.10757E-02 -0.14046E-03 224 0.130E-01 0.381E-02
DAV: 3 -0.112273552758E+03 -0.47828E-03 -0.36834E-05 224 0.248E-02 0.211E-02
DAV: 4 -0.112273256306E+03 0.29645E-03 -0.23671E-05 232 0.204E-02 0.546E-03
DAV: 5 -0.112273740311E+03 -0.48400E-03 -0.43097E-06 184 0.947E-03 0.334E-03
DAV: 6 -0.112273767248E+03 -0.26937E-04 -0.14287E-06 176 0.538E-03 0.155E-03
DAV: 7 -0.112273779972E+03 -0.12725E-04 -0.32052E-07 216 0.239E-03 0.963E-04
DAV: 8 -0.112273792314E+03 -0.12341E-04 -0.87949E-08 176 0.164E-03 0.432E-04
DAV: 9 -0.112273800005E+03 -0.76913E-05 -0.67220E-08 208 0.111E-03
521 F= -.11227380E+03 E0= -.11227573E+03 d E =-.164447E-03 mag= 2.0000
trial-energy change: -0.000164 1 .order -0.000136 -0.000176 -0.000097
step: 0.4705(harm= 0.4705) dis= 0.00639 next Energy= -112.273830 (dE=-0.195E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271640111E+03 0.21522E-02 -0.10989E-01 208 0.127E+00 0.749E-02
DAV: 2 -0.112272967524E+03 -0.13274E-02 -0.20442E-03 216 0.156E-01 0.460E-02
DAV: 3 -0.112273551228E+03 -0.58370E-03 -0.53734E-05 248 0.299E-02 0.255E-02
DAV: 4 -0.112273193095E+03 0.35813E-03 -0.34332E-05 224 0.244E-02 0.662E-03
DAV: 5 -0.112273784879E+03 -0.59178E-03 -0.62344E-06 184 0.112E-02 0.404E-03
DAV: 6 -0.112273821146E+03 -0.36268E-04 -0.20570E-06 184 0.631E-03 0.189E-03
DAV: 7 -0.112273836066E+03 -0.14919E-04 -0.42502E-07 184 0.274E-03 0.119E-03
DAV: 8 -0.112273847410E+03 -0.11345E-04 -0.12499E-07 192 0.194E-03 0.519E-04
DAV: 9 -0.112273860350E+03 -0.12940E-04 -0.90176E-08 200 0.129E-03 0.274E-04
DAV: 10 -0.112273864383E+03 -0.40328E-05 -0.17495E-08 208 0.576E-04
522 F= -.11227386E+03 E0= -.11227580E+03 d E =-.228825E-03 mag= 2.0000
curvature: -6.86 expect dE=-0.766E-02 dE for cont linesearch -0.256E-08
trial: gam= 1.46905 g(F)= 0.112E-02 g(S)= 0.000E+00 ort = 0.300E-05 (trialstep = 0.120E+00)
search vector abs. value= 0.532E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272468576E+03 0.13918E-02 -0.52807E-02 216 0.887E-01 0.533E-02
DAV: 2 -0.112273370029E+03 -0.90145E-03 -0.99807E-04 224 0.109E-01 0.313E-02
DAV: 3 -0.112273792131E+03 -0.42210E-03 -0.24946E-05 224 0.207E-02 0.176E-02
DAV: 4 -0.112273514383E+03 0.27775E-03 -0.14764E-05 192 0.168E-02 0.451E-03
DAV: 5 -0.112273932108E+03 -0.41773E-03 -0.37604E-06 176 0.844E-03 0.270E-03
DAV: 6 -0.112273969937E+03 -0.37829E-04 -0.79527E-07 176 0.415E-03 0.135E-03
DAV: 7 -0.112273965546E+03 0.43919E-05 -0.28204E-07 184 0.208E-03
523 F= -.11227397E+03 E0= -.11227590E+03 d E =-.101163E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000101 1 .order -0.000119 -0.000134 -0.000104
step: 0.4800(harm= 0.5243) dis= 0.01004 next Energy= -112.274158 (dE=-0.294E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268909758E+03 0.50602E-02 -0.47527E-01 208 0.266E+00 0.160E-01
DAV: 2 -0.112272115819E+03 -0.32061E-02 -0.90026E-03 216 0.329E-01 0.939E-02
DAV: 3 -0.112273463585E+03 -0.13478E-02 -0.22892E-04 232 0.613E-02 0.531E-02
DAV: 4 -0.112272658127E+03 0.80546E-03 -0.13610E-04 232 0.486E-02 0.140E-02
DAV: 5 -0.112273962730E+03 -0.13046E-02 -0.25078E-05 216 0.212E-02 0.820E-03
DAV: 6 -0.112274077610E+03 -0.11488E-03 -0.62636E-06 184 0.109E-02 0.389E-03
DAV: 7 -0.112274114664E+03 -0.37054E-04 -0.12810E-06 208 0.474E-03 0.227E-03
DAV: 8 -0.112274131127E+03 -0.16463E-04 -0.51677E-07 180 0.383E-03 0.871E-04
DAV: 9 -0.112274165930E+03 -0.34804E-04 -0.26813E-07 196 0.217E-03 0.511E-04
DAV: 10 -0.112274173424E+03 -0.74932E-05 -0.51562E-08 208 0.984E-04
524 F= -.11227417E+03 E0= -.11227611E+03 d E =-.309041E-03 mag= 2.0000
curvature: -12.30 expect dE=-0.710E-02 dE for cont linesearch -0.371E-05
ZBRENT: extrapolating
opt : 0.5418 next Energy= -112.274177 (dE=-0.313E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112273467291E+03 0.69864E-03 -0.14004E-02 216 0.457E-01 0.274E-02
DAV: 2 -0.112273897254E+03 -0.42996E-03 -0.26473E-04 224 0.565E-02 0.161E-02
DAV: 3 -0.112274101698E+03 -0.20444E-03 -0.60135E-06 184 0.109E-02 0.912E-03
DAV: 4 -0.112273948544E+03 0.15315E-03 -0.53151E-06 176 0.994E-03 0.229E-03
DAV: 5 -0.112274170564E+03 -0.22202E-03 -0.14688E-06 176 0.536E-03 0.152E-03
DAV: 6 -0.112274174605E+03 -0.40416E-05 -0.28612E-07 176 0.251E-03
525 F= -.11227417E+03 E0= -.11227611E+03 d E =-.310222E-03 mag= 2.0000
curvature: -12.99 expect dE=-0.911E-02 dE for cont linesearch -0.212E-07
trial: gam= 0.57262 g(F)= 0.701E-03 g(S)= 0.000E+00 ort = 0.933E-05 (trialstep = 0.204E+00)
search vector abs. value= 0.182E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272670894E+03 0.14997E-02 -0.53088E-02 208 0.893E-01 0.522E-02
DAV: 2 -0.112273640846E+03 -0.96995E-03 -0.10168E-03 216 0.111E-01 0.316E-02
DAV: 3 -0.112274076108E+03 -0.43526E-03 -0.23952E-05 224 0.211E-02 0.176E-02
DAV: 4 -0.112273788574E+03 0.28753E-03 -0.17480E-05 200 0.181E-02 0.428E-03
DAV: 5 -0.112274245280E+03 -0.45671E-03 -0.40027E-06 192 0.882E-03 0.278E-03
DAV: 6 -0.112274276719E+03 -0.31439E-04 -0.84016E-07 176 0.418E-03 0.131E-03
DAV: 7 -0.112274280394E+03 -0.36743E-05 -0.25419E-07 208 0.199E-03
526 F= -.11227428E+03 E0= -.11227621E+03 d E =-.105789E-03 mag= 2.0000
trial-energy change: -0.000106 1 .order -0.000114 -0.000144 -0.000083
step: 0.4838(harm= 0.4838) dis= 0.00586 next Energy= -112.274346 (dE=-0.171E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272056509E+03 0.22202E-02 -0.99230E-02 208 0.122E+00 0.714E-02
DAV: 2 -0.112273420839E+03 -0.13643E-02 -0.18969E-03 216 0.152E-01 0.432E-02
DAV: 3 -0.112274033498E+03 -0.61266E-03 -0.45117E-05 232 0.286E-02 0.240E-02
DAV: 4 -0.112273642379E+03 0.39112E-03 -0.32159E-05 216 0.240E-02 0.605E-03
DAV: 5 -0.112274285955E+03 -0.64358E-03 -0.62881E-06 184 0.110E-02 0.381E-03
DAV: 6 -0.112274315030E+03 -0.29074E-04 -0.14775E-06 176 0.519E-03 0.176E-03
DAV: 7 -0.112274333638E+03 -0.18609E-04 -0.35501E-07 192 0.244E-03 0.936E-04
DAV: 8 -0.112274347335E+03 -0.13697E-04 -0.99825E-08 200 0.170E-03 0.457E-04
DAV: 9 -0.112274358693E+03 -0.11358E-04 -0.65848E-08 208 0.116E-03 0.251E-04
DAV: 10 -0.112274363229E+03 -0.45355E-05 -0.15586E-08 208 0.564E-04
527 F= -.11227436E+03 E0= -.11227630E+03 d E =-.188623E-03 mag= 2.0000
curvature: -6.22 expect dE=-0.592E-02 dE for cont linesearch -0.118E-06
trial: gam= 1.35309 g(F)= 0.952E-03 g(S)= 0.000E+00 ort = 0.186E-04 (trialstep = 0.138E+00)
search vector abs. value= 0.343E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272910265E+03 0.14484E-02 -0.44496E-02 216 0.817E-01 0.480E-02
DAV: 2 -0.112273831280E+03 -0.92101E-03 -0.86119E-04 216 0.102E-01 0.291E-02
DAV: 3 -0.112274270999E+03 -0.43972E-03 -0.20163E-05 208 0.201E-02 0.163E-02
DAV: 4 -0.112273975104E+03 0.29590E-03 -0.17894E-05 192 0.184E-02 0.443E-03
DAV: 5 -0.112274443221E+03 -0.46812E-03 -0.40628E-06 176 0.909E-03 0.300E-03
DAV: 6 -0.112274450136E+03 -0.69145E-05 -0.12176E-06 172 0.494E-03
528 F= -.11227445E+03 E0= -.11227638E+03 d E =-.869072E-04 mag= 2.0000
trial-energy change: -0.000087 1 .order -0.000114 -0.000135 -0.000093
step: 0.4495(harm= 0.4495) dis= 0.00760 next Energy= -112.274583 (dE=-0.220E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270679728E+03 0.37635E-02 -0.22678E-01 208 0.184E+00 0.109E-01
DAV: 2 -0.112273002991E+03 -0.23233E-02 -0.43962E-03 216 0.231E-01 0.657E-02
DAV: 3 -0.112274039325E+03 -0.10363E-02 -0.10573E-04 232 0.448E-02 0.368E-02
DAV: 4 -0.112273404720E+03 0.63460E-03 -0.84356E-05 224 0.392E-02 0.103E-02
DAV: 5 -0.112274469332E+03 -0.10646E-02 -0.16050E-05 200 0.174E-02 0.668E-03
DAV: 6 -0.112274487798E+03 -0.18466E-04 -0.59966E-06 176 0.100E-02 0.299E-03
DAV: 7 -0.112274543076E+03 -0.55278E-04 -0.11085E-06 208 0.454E-03 0.182E-03
DAV: 8 -0.112274545650E+03 -0.25739E-05 -0.41368E-07 176 0.319E-03
529 F= -.11227455E+03 E0= -.11227648E+03 d E =-.182421E-03 mag= 2.0000
curvature: -7.88 expect dE=-0.622E-02 dE for cont linesearch -0.476E-07
trial: gam= 0.85847 g(F)= 0.790E-03 g(S)= 0.000E+00 ort = 0.144E-04 (trialstep = 0.200E+00)
search vector abs. value= 0.261E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272585814E+03 0.19573E-02 -0.66748E-02 232 0.997E-01 0.603E-02
DAV: 2 -0.112273840193E+03 -0.12544E-02 -0.13095E-03 212 0.125E-01 0.363E-02
DAV: 3 -0.112274446954E+03 -0.60676E-03 -0.29472E-05 224 0.244E-02 0.206E-02
DAV: 4 -0.112274051210E+03 0.39574E-03 -0.29488E-05 200 0.232E-02 0.634E-03
DAV: 5 -0.112274701703E+03 -0.65049E-03 -0.53436E-06 192 0.110E-02 0.414E-03
DAV: 6 -0.112274666418E+03 0.35284E-04 -0.32328E-06 168 0.764E-03 0.175E-03
DAV: 7 -0.112274709924E+03 -0.43506E-04 -0.57883E-07 224 0.327E-03 0.123E-03
DAV: 8 -0.112274708358E+03 0.15660E-05 -0.14622E-07 176 0.197E-03
530 F= -.11227471E+03 E0= -.11227664E+03 d E =-.162708E-03 mag= 2.0000
trial-energy change: -0.000163 1 .order -0.000137 -0.000161 -0.000114
step: 0.6887(harm= 0.6887) dis= 0.01056 next Energy= -112.274822 (dE=-0.276E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269130335E+03 0.55796E-02 -0.39676E-01 208 0.243E+00 0.147E-01
DAV: 2 -0.112272560296E+03 -0.34300E-02 -0.77871E-03 224 0.305E-01 0.887E-02
DAV: 3 -0.112274107894E+03 -0.15476E-02 -0.17593E-04 240 0.588E-02 0.504E-02
DAV: 4 -0.112273162795E+03 0.94510E-03 -0.16838E-04 216 0.550E-02 0.156E-02
DAV: 5 -0.112274779115E+03 -0.16163E-02 -0.29956E-05 232 0.244E-02 0.990E-03
DAV: 6 -0.112274704839E+03 0.74276E-04 -0.16780E-05 216 0.165E-02 0.442E-03
DAV: 7 -0.112274823721E+03 -0.11888E-03 -0.16823E-06 200 0.601E-03 0.284E-03
DAV: 8 -0.112274815913E+03 0.78078E-05 -0.12101E-06 192 0.472E-03
531 F= -.11227482E+03 E0= -.11227675E+03 d E =-.270264E-03 mag= 2.0000
curvature: -11.19 expect dE=-0.104E-01 dE for cont linesearch -0.288E-05
trial: gam= 1.21651 g(F)= 0.928E-03 g(S)= 0.000E+00 ort = 0.818E-04 (trialstep = 0.196E+00)
search vector abs. value= 0.397E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272392723E+03 0.24310E-02 -0.10005E-01 216 0.122E+00 0.736E-02
DAV: 2 -0.112273953976E+03 -0.15613E-02 -0.19508E-03 212 0.153E-01 0.442E-02
DAV: 3 -0.112274701118E+03 -0.74714E-03 -0.45617E-05 228 0.294E-02 0.249E-02
DAV: 4 -0.112274212981E+03 0.48814E-03 -0.41072E-05 212 0.275E-02 0.739E-03
DAV: 5 -0.112275005027E+03 -0.79205E-03 -0.72382E-06 168 0.128E-02 0.487E-03
DAV: 6 -0.112274970033E+03 0.34994E-04 -0.41060E-06 176 0.854E-03 0.209E-03
DAV: 7 -0.112275028606E+03 -0.58574E-04 -0.73680E-07 224 0.368E-03 0.144E-03
DAV: 8 -0.112275027784E+03 0.82235E-06 -0.19684E-07 176 0.232E-03
532 F= -.11227503E+03 E0= -.11227696E+03 d E =-.211871E-03 mag= 2.0000
trial-energy change: -0.000212 1 .order -0.000162 -0.000201 -0.000122
step: 0.4978(harm= 0.4978) dis= 0.00943 next Energy= -112.275072 (dE=-0.256E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270849502E+03 0.41791E-02 -0.23868E-01 208 0.188E+00 0.114E-01
DAV: 2 -0.112273391744E+03 -0.25422E-02 -0.46458E-03 216 0.236E-01 0.682E-02
DAV: 3 -0.112274567931E+03 -0.11762E-02 -0.10854E-04 232 0.451E-02 0.385E-02
DAV: 4 -0.112273831707E+03 0.73622E-03 -0.96692E-05 212 0.418E-02 0.114E-02
DAV: 5 -0.112275061470E+03 -0.12298E-02 -0.17421E-05 200 0.188E-02 0.748E-03
DAV: 6 -0.112275026471E+03 0.34999E-04 -0.81561E-06 172 0.119E-02 0.320E-03
DAV: 7 -0.112275107740E+03 -0.81268E-04 -0.15073E-06 200 0.516E-03 0.209E-03
DAV: 8 -0.112275104035E+03 0.37048E-05 -0.40088E-07 192 0.322E-03
533 F= -.11227510E+03 E0= -.11227704E+03 d E =-.288122E-03 mag= 2.0000
curvature: -9.62 expect dE=-0.146E-01 dE for cont linesearch -0.159E-06
trial: gam= 1.69820 g(F)= 0.151E-02 g(S)= 0.000E+00 ort =-0.256E-04 (trialstep = 0.877E-01)
search vector abs. value= 0.116E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112273272254E+03 0.18355E-02 -0.59423E-02 208 0.938E-01 0.558E-02
DAV: 2 -0.112274444090E+03 -0.11718E-02 -0.11194E-03 212 0.116E-01 0.335E-02
DAV: 3 -0.112274997868E+03 -0.55378E-03 -0.25544E-05 204 0.220E-02 0.187E-02
DAV: 4 -0.112274630516E+03 0.36735E-03 -0.21330E-05 216 0.199E-02 0.496E-03
DAV: 5 -0.112275226271E+03 -0.59576E-03 -0.42115E-06 164 0.948E-03 0.326E-03
DAV: 6 -0.112275227003E+03 -0.73192E-06 -0.15217E-06 184 0.535E-03
534 F= -.11227523E+03 E0= -.11227716E+03 d E =-.122968E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000123 1 .order -0.000119 -0.000129 -0.000109
step: 0.3508(harm= 0.5653) dis= 0.01146 next Energy= -112.275520 (dE=-0.416E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268694369E+03 0.65319E-02 -0.53458E-01 208 0.281E+00 0.168E-01
DAV: 2 -0.112272775018E+03 -0.40806E-02 -0.10096E-02 216 0.349E-01 0.100E-01
DAV: 3 -0.112274540114E+03 -0.17651E-02 -0.23279E-04 232 0.653E-02 0.564E-02
DAV: 4 -0.112273477743E+03 0.10624E-02 -0.18554E-04 216 0.580E-02 0.152E-02
DAV: 5 -0.112275289359E+03 -0.18116E-02 -0.35205E-05 224 0.254E-02 0.982E-03
DAV: 6 -0.112275334013E+03 -0.44654E-04 -0.12027E-05 208 0.141E-02 0.449E-03
DAV: 7 -0.112275441137E+03 -0.10712E-03 -0.14470E-06 208 0.542E-03 0.276E-03
DAV: 8 -0.112275454223E+03 -0.13086E-04 -0.77489E-07 200 0.427E-03 0.102E-03
DAV: 9 -0.112275510160E+03 -0.55937E-04 -0.27386E-07 192 0.226E-03 0.536E-04
DAV: 10 -0.112275519689E+03 -0.95281E-05 -0.58370E-08 216 0.110E-03
535 F= -.11227552E+03 E0= -.11227745E+03 d E =-.415654E-03 mag= 2.0000
curvature: -17.79 expect dE=-0.212E-01 dE for cont linesearch -0.574E-04
ZBRENT: increasing intervall
opt : 0.8770 next Energy= -112.275510 (dE=-0.406E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112260234805E+03 0.15275E-01 -0.21370E+00 208 0.563E+00 0.337E-01
DAV: 2 -0.112269828890E+03 -0.95941E-02 -0.40672E-02 224 0.700E-01 0.202E-01
DAV: 3 -0.112273447971E+03 -0.36191E-02 -0.95070E-04 240 0.131E-01 0.115E-01
DAV: 4 -0.112271285256E+03 0.21627E-02 -0.77461E-04 220 0.119E-01 0.311E-02
DAV: 5 -0.112274908887E+03 -0.36236E-02 -0.14660E-04 232 0.515E-02 0.199E-02
DAV: 6 -0.112275126353E+03 -0.21747E-03 -0.51534E-05 208 0.290E-02 0.916E-03
DAV: 7 -0.112275320372E+03 -0.19402E-03 -0.50809E-06 208 0.105E-02 0.572E-03
DAV: 8 -0.112275357719E+03 -0.37346E-04 -0.39296E-06 184 0.912E-03 0.219E-03
DAV: 9 -0.112275484388E+03 -0.12667E-03 -0.10074E-06 192 0.429E-03 0.123E-03
DAV: 10 -0.112275492199E+03 -0.78102E-05 -0.22704E-07 200 0.217E-03
536 F= -.11227549E+03 E0= -.11227742E+03 d E =-.388164E-03 mag= 2.0000
curvature: 3.07 expect dE= 0.125E-01 dE for cont linesearch 0.122E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6002 next Energy= -112.275596 (dE=-0.492E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268382655E+03 0.71017E-02 -0.59148E-01 208 0.296E+00 0.175E-01
DAV: 2 -0.112272788267E+03 -0.44056E-02 -0.11052E-02 232 0.365E-01 0.105E-01
DAV: 3 -0.112274543500E+03 -0.17552E-02 -0.25458E-04 240 0.671E-02 0.583E-02
DAV: 4 -0.112273439310E+03 0.11042E-02 -0.20114E-04 256 0.604E-02 0.151E-02
DAV: 5 -0.112275362217E+03 -0.19229E-02 -0.36745E-05 212 0.258E-02 0.102E-02
DAV: 6 -0.112275391489E+03 -0.29272E-04 -0.12070E-05 208 0.144E-02 0.475E-03
DAV: 7 -0.112275511355E+03 -0.11987E-03 -0.18129E-06 216 0.573E-03 0.284E-03
DAV: 8 -0.112275537246E+03 -0.25891E-04 -0.65930E-07 188 0.401E-03 0.108E-03
DAV: 9 -0.112275586500E+03 -0.49255E-04 -0.31379E-07 208 0.253E-03 0.434E-04
DAV: 10 -0.112275596444E+03 -0.99437E-05 -0.67034E-08 208 0.111E-03
537 F= -.11227560E+03 E0= -.11227753E+03 d E =-.492409E-03 mag= 2.0000
curvature: -19.20 expect dE=-0.392E-01 dE for cont linesearch -0.930E-09
trial: gam= 1.04043 g(F)= 0.204E-02 g(S)= 0.000E+00 ort =-0.237E-05 (trialstep = 0.173E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271368531E+03 0.42180E-02 -0.24988E-01 216 0.193E+00 0.115E-01
DAV: 2 -0.112274033647E+03 -0.26651E-02 -0.47605E-03 232 0.239E-01 0.691E-02
DAV: 3 -0.112275222166E+03 -0.11885E-02 -0.11016E-04 244 0.439E-02 0.385E-02
DAV: 4 -0.112274492552E+03 0.72961E-03 -0.81291E-05 260 0.386E-02 0.938E-03
DAV: 5 -0.112275721427E+03 -0.12289E-02 -0.15887E-05 224 0.169E-02 0.615E-03
DAV: 6 -0.112275803702E+03 -0.82274E-04 -0.32417E-06 192 0.779E-03 0.291E-03
DAV: 7 -0.112275847454E+03 -0.43753E-04 -0.80941E-07 192 0.385E-03 0.156E-03
DAV: 8 -0.112275869212E+03 -0.21757E-04 -0.21848E-07 192 0.234E-03 0.670E-04
DAV: 9 -0.112275895156E+03 -0.25945E-04 -0.12816E-07 192 0.163E-03 0.311E-04
DAV: 10 -0.112275904020E+03 -0.88637E-05 -0.30229E-08 216 0.783E-04
538 F= -.11227590E+03 E0= -.11227784E+03 d E =-.307576E-03 mag= 2.0000
trial-energy change: -0.000308 1 .order -0.000296 -0.000353 -0.000238
step: 0.5325(harm= 0.5325) dis= 0.01873 next Energy= -112.276140 (dE=-0.543E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112265770059E+03 0.10125E-01 -0.10802E+00 208 0.401E+00 0.240E-01
DAV: 2 -0.112272102949E+03 -0.63329E-02 -0.20677E-02 216 0.498E-01 0.144E-01
DAV: 3 -0.112274636087E+03 -0.25331E-02 -0.47216E-04 232 0.910E-02 0.806E-02
DAV: 4 -0.112273128820E+03 0.15073E-02 -0.35115E-04 228 0.802E-02 0.199E-02
DAV: 5 -0.112275722572E+03 -0.25938E-02 -0.71537E-05 232 0.346E-02 0.130E-02
DAV: 6 -0.112275912514E+03 -0.18994E-03 -0.13444E-05 200 0.153E-02 0.620E-03
DAV: 7 -0.112276020345E+03 -0.10783E-03 -0.20388E-06 208 0.639E-03 0.338E-03
DAV: 8 -0.112276082189E+03 -0.61844E-04 -0.99788E-07 184 0.500E-03 0.124E-03
DAV: 9 -0.112276148475E+03 -0.66285E-04 -0.42523E-07 196 0.289E-03 0.687E-04
DAV: 10 -0.112276159898E+03 -0.11423E-04 -0.10185E-07 208 0.140E-03 0.474E-04
DAV: 11 -0.112276168155E+03 -0.82577E-05 -0.11968E-07 200 0.138E-03
539 F= -.11227617E+03 E0= -.11227810E+03 d E =-.571711E-03 mag= 2.0000
curvature: -16.64 expect dE=-0.450E-01 dE for cont linesearch -0.187E-06
trial: gam= 1.30824 g(F)= 0.271E-02 g(S)= 0.000E+00 ort =-0.379E-04 (trialstep = 0.141E+00)
search vector abs. value= 0.221E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271533142E+03 0.46268E-02 -0.28320E-01 208 0.205E+00 0.122E-01
DAV: 2 -0.112274438197E+03 -0.29051E-02 -0.53787E-03 212 0.253E-01 0.743E-02
DAV: 3 -0.112275700882E+03 -0.12627E-02 -0.12472E-04 240 0.465E-02 0.410E-02
DAV: 4 -0.112274956568E+03 0.74431E-03 -0.88535E-05 224 0.398E-02 0.995E-03
DAV: 5 -0.112276257601E+03 -0.13010E-02 -0.17730E-05 208 0.176E-02 0.639E-03
DAV: 6 -0.112276363547E+03 -0.10595E-03 -0.31895E-06 176 0.755E-03 0.310E-03
DAV: 7 -0.112276411336E+03 -0.47788E-04 -0.79109E-07 196 0.378E-03 0.163E-03
DAV: 8 -0.112276433693E+03 -0.22358E-04 -0.25259E-07 184 0.238E-03 0.682E-04
DAV: 9 -0.112276466673E+03 -0.32980E-04 -0.13253E-07 188 0.164E-03 0.331E-04
DAV: 10 -0.112276475318E+03 -0.86455E-05 -0.34175E-08 216 0.797E-04
540 F= -.11227648E+03 E0= -.11227841E+03 d E =-.307163E-03 mag= 2.0000
trial-energy change: -0.000307 1 .order -0.000301 -0.000376 -0.000226
step: 0.3540(harm= 0.3540) dis= 0.01651 next Energy= -112.276639 (dE=-0.470E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268837550E+03 0.76291E-02 -0.64101E-01 208 0.309E+00 0.184E-01
DAV: 2 -0.112273508289E+03 -0.46707E-02 -0.12196E-02 224 0.381E-01 0.112E-01
DAV: 3 -0.112275438333E+03 -0.19300E-02 -0.28149E-04 240 0.698E-02 0.618E-02
DAV: 4 -0.112274336292E+03 0.11020E-02 -0.20205E-04 224 0.599E-02 0.151E-02
DAV: 5 -0.112276315723E+03 -0.19794E-02 -0.40006E-05 208 0.259E-02 0.965E-03
DAV: 6 -0.112276461591E+03 -0.14587E-03 -0.72872E-06 184 0.113E-02 0.468E-03
DAV: 7 -0.112276567498E+03 -0.10591E-03 -0.15820E-06 192 0.536E-03 0.252E-03
DAV: 8 -0.112276579352E+03 -0.11854E-04 -0.55875E-07 192 0.357E-03 0.100E-03
DAV: 9 -0.112276648385E+03 -0.69033E-04 -0.27402E-07 196 0.235E-03 0.493E-04
DAV: 10 -0.112276658228E+03 -0.98429E-05 -0.64890E-08 208 0.111E-03
541 F= -.11227666E+03 E0= -.11227859E+03 d E =-.490073E-03 mag= 2.0000
curvature: -14.71 expect dE=-0.239E-01 dE for cont linesearch -0.160E-06
trial: gam= 0.53437 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.490E-04 (trialstep = 0.184E+00)
search vector abs. value= 0.647E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112273492898E+03 0.31555E-02 -0.13956E-01 216 0.143E+00 0.864E-02
DAV: 2 -0.112275484383E+03 -0.19915E-02 -0.26093E-03 224 0.177E-01 0.530E-02
DAV: 3 -0.112276396112E+03 -0.91173E-03 -0.64386E-05 248 0.339E-02 0.290E-02
DAV: 4 -0.112275870745E+03 0.52537E-03 -0.48680E-05 224 0.287E-02 0.791E-03
DAV: 5 -0.112276822053E+03 -0.95131E-03 -0.87558E-06 200 0.134E-02 0.492E-03
DAV: 6 -0.112276829487E+03 -0.74339E-05 -0.39794E-06 172 0.829E-03
542 F= -.11227683E+03 E0= -.11227876E+03 d E =-.171259E-03 mag= 2.0000
trial-energy change: -0.000171 1 .order -0.000263 -0.000303 -0.000223
step: 0.6963(harm= 0.6963) dis= 0.01753 next Energy= -112.277232 (dE=-0.574E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112266364148E+03 0.10458E-01 -0.10835E+00 208 0.399E+00 0.242E-01
DAV: 2 -0.112272929016E+03 -0.65649E-02 -0.20377E-02 232 0.495E-01 0.148E-01
DAV: 3 -0.112275542401E+03 -0.26134E-02 -0.49793E-04 232 0.940E-02 0.814E-02
DAV: 4 -0.112274151971E+03 0.13904E-02 -0.38061E-04 224 0.798E-02 0.224E-02
DAV: 5 -0.112276863538E+03 -0.27116E-02 -0.68241E-05 224 0.350E-02 0.136E-02
DAV: 6 -0.112276914440E+03 -0.50902E-04 -0.26301E-05 212 0.208E-02 0.665E-03
DAV: 7 -0.112277114298E+03 -0.19986E-03 -0.27044E-06 200 0.812E-03 0.422E-03
DAV: 8 -0.112277094127E+03 0.20170E-04 -0.27240E-06 192 0.739E-03 0.169E-03
DAV: 9 -0.112277236774E+03 -0.14265E-03 -0.67473E-07 192 0.369E-03 0.110E-03
DAV: 10 -0.112277237585E+03 -0.81010E-06 -0.15145E-07 208 0.191E-03
543 F= -.11227724E+03 E0= -.11227917E+03 d E =-.579356E-03 mag= 2.0000
curvature: -13.67 expect dE=-0.275E-01 dE for cont linesearch -0.253E-06
trial: gam= 1.38414 g(F)= 0.201E-02 g(S)= 0.000E+00 ort =-0.346E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112273574319E+03 0.36625E-02 -0.17468E-01 208 0.161E+00 0.963E-02
DAV: 2 -0.112275848612E+03 -0.22743E-02 -0.32558E-03 212 0.198E-01 0.593E-02
DAV: 3 -0.112276893147E+03 -0.10445E-02 -0.82361E-05 228 0.397E-02 0.325E-02
DAV: 4 -0.112276312915E+03 0.58023E-03 -0.64432E-05 224 0.328E-02 0.936E-03
DAV: 5 -0.112277358876E+03 -0.10460E-02 -0.10942E-05 188 0.153E-02 0.573E-03
DAV: 6 -0.112277372421E+03 -0.13545E-04 -0.67679E-06 172 0.108E-02 0.278E-03
DAV: 7 -0.112277458415E+03 -0.85994E-04 -0.10250E-06 200 0.465E-03 0.187E-03
DAV: 8 -0.112277442695E+03 0.15720E-04 -0.62174E-07 168 0.386E-03 0.946E-04
DAV: 9 -0.112277490066E+03 -0.47371E-04 -0.18679E-07 192 0.191E-03 0.668E-04
DAV: 10 -0.112277498354E+03 -0.82882E-05 -0.34037E-08 224 0.879E-04
544 F= -.11227750E+03 E0= -.11227943E+03 d E =-.260769E-03 mag= 2.0000
trial-energy change: -0.000261 1 .order -0.000236 -0.000289 -0.000183
step: 0.4022(harm= 0.4022) dis= 0.01434 next Energy= -112.277632 (dE=-0.394E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270464478E+03 0.70256E-02 -0.52427E-01 208 0.279E+00 0.167E-01
DAV: 2 -0.112274714800E+03 -0.42503E-02 -0.97948E-03 216 0.344E-01 0.103E-01
DAV: 3 -0.112276560330E+03 -0.18455E-02 -0.24705E-04 240 0.685E-02 0.566E-02
DAV: 4 -0.112275575357E+03 0.98497E-03 -0.19456E-04 224 0.569E-02 0.163E-02
DAV: 5 -0.112277412927E+03 -0.18376E-02 -0.33040E-05 200 0.256E-02 0.985E-03
DAV: 6 -0.112277465807E+03 -0.52881E-04 -0.19943E-05 204 0.178E-02 0.524E-03
DAV: 7 -0.112277594025E+03 -0.12822E-03 -0.20662E-06 216 0.725E-03 0.326E-03
DAV: 8 -0.112277593031E+03 0.99464E-06 -0.23986E-06 180 0.674E-03
545 F= -.11227759E+03 E0= -.11227953E+03 d E =-.355446E-03 mag= 2.0000
curvature: -12.92 expect dE=-0.284E-01 dE for cont linesearch -0.297E-05
trial: gam= 0.96055 g(F)= 0.220E-02 g(S)= 0.000E+00 ort = 0.170E-03 (trialstep = 0.198E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112272717044E+03 0.48770E-02 -0.30660E-01 208 0.215E+00 0.129E-01
DAV: 2 -0.112275853062E+03 -0.31360E-02 -0.58968E-03 216 0.269E-01 0.778E-02
DAV: 3 -0.112277271108E+03 -0.14180E-02 -0.14486E-04 228 0.521E-02 0.432E-02
DAV: 4 -0.112276438791E+03 0.83232E-03 -0.10595E-04 224 0.432E-02 0.116E-02
DAV: 5 -0.112277839883E+03 -0.14011E-02 -0.19205E-05 200 0.192E-02 0.712E-03
DAV: 6 -0.112277918107E+03 -0.78224E-04 -0.69117E-06 176 0.108E-02 0.329E-03
DAV: 7 -0.112278012026E+03 -0.93919E-04 -0.10700E-06 216 0.465E-03 0.212E-03
DAV: 8 -0.112278010911E+03 0.11149E-05 -0.53263E-07 184 0.378E-03
546 F= -.11227801E+03 E0= -.11227994E+03 d E =-.417881E-03 mag= 2.0000
trial-energy change: -0.000418 1 .order -0.000372 -0.000468 -0.000276
step: 0.2897(harm= 0.4820) dis= 0.01004 next Energy= -112.278079 (dE=-0.486E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112275883581E+03 0.21284E-02 -0.65363E-02 232 0.995E-01 0.595E-02
DAV: 2 -0.112277220387E+03 -0.13368E-02 -0.12545E-03 212 0.124E-01 0.359E-02
DAV: 3 -0.112277850586E+03 -0.63020E-03 -0.31120E-05 220 0.243E-02 0.199E-02
DAV: 4 -0.112277460903E+03 0.38968E-03 -0.22007E-05 200 0.201E-02 0.522E-03
DAV: 5 -0.112278095346E+03 -0.63444E-03 -0.42985E-06 168 0.955E-03 0.321E-03
DAV: 6 -0.112278129627E+03 -0.34282E-04 -0.16687E-06 176 0.552E-03 0.151E-03
DAV: 7 -0.112278166146E+03 -0.36518E-04 -0.28174E-07 200 0.236E-03 0.101E-03
DAV: 8 -0.112278171343E+03 -0.51974E-05 -0.12585E-07 180 0.193E-03
547 F= -.11227817E+03 E0= -.11228010E+03 d E =-.578312E-03 mag= 2.0000
curvature: -6.56 expect dE=-0.398E-02 dE for cont linesearch -0.470E-04
ZBRENT: increasing intervall
opt : 0.4727 next Energy= -112.278255 (dE=-0.662E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112273392218E+03 0.47739E-02 -0.26138E-01 208 0.199E+00 0.119E-01
DAV: 2 -0.112276242287E+03 -0.28501E-02 -0.50115E-03 224 0.248E-01 0.718E-02
DAV: 3 -0.112277547075E+03 -0.13048E-02 -0.12417E-04 232 0.483E-02 0.398E-02
DAV: 4 -0.112276785303E+03 0.76177E-03 -0.88548E-05 224 0.395E-02 0.106E-02
DAV: 5 -0.112278066813E+03 -0.12815E-02 -0.16127E-05 200 0.175E-02 0.646E-03
DAV: 6 -0.112278155364E+03 -0.88551E-04 -0.54291E-06 168 0.959E-03 0.300E-03
DAV: 7 -0.112278234533E+03 -0.79169E-04 -0.84388E-07 184 0.412E-03 0.191E-03
DAV: 8 -0.112278234692E+03 -0.15927E-06 -0.43432E-07 188 0.337E-03
548 F= -.11227823E+03 E0= -.11228017E+03 d E =-.641661E-03 mag= 2.0000
curvature: -11.62 expect dE=-0.123E-01 dE for cont linesearch -0.170E-09
trial: gam= 0.59603 g(F)= 0.106E-02 g(S)= 0.000E+00 ort = 0.132E-05 (trialstep = 0.253E+00)
search vector abs. value= 0.432E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112274465655E+03 0.37689E-02 -0.18513E-01 208 0.167E+00 0.994E-02
DAV: 2 -0.112276827061E+03 -0.23614E-02 -0.34902E-03 216 0.205E-01 0.597E-02
DAV: 3 -0.112277918177E+03 -0.10911E-02 -0.78427E-05 220 0.374E-02 0.331E-02
DAV: 4 -0.112277240056E+03 0.67812E-03 -0.61056E-05 216 0.326E-02 0.809E-03
DAV: 5 -0.112278414170E+03 -0.11741E-02 -0.11831E-05 192 0.145E-02 0.524E-03
DAV: 6 -0.112278445960E+03 -0.31790E-04 -0.23248E-06 168 0.646E-03 0.254E-03
DAV: 7 -0.112278494111E+03 -0.48151E-04 -0.64318E-07 180 0.328E-03 0.132E-03
DAV: 8 -0.112278507035E+03 -0.12924E-04 -0.21106E-07 196 0.200E-03 0.552E-04
DAV: 9 -0.112278535384E+03 -0.28349E-04 -0.95675E-08 192 0.141E-03 0.259E-04
DAV: 10 -0.112278543425E+03 -0.80410E-05 -0.25588E-08 216 0.644E-04
549 F= -.11227854E+03 E0= -.11228048E+03 d E =-.308733E-03 mag= 2.0000
trial-energy change: -0.000309 1 .order -0.000230 -0.000267 -0.000193
step: 0.9055(harm= 0.9055) dis= 0.01826 next Energy= -112.278713 (dE=-0.478E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112267075835E+03 0.11460E-01 -0.12290E+00 208 0.429E+00 0.257E-01
DAV: 2 -0.112274141228E+03 -0.70654E-02 -0.23314E-02 224 0.530E-01 0.154E-01
DAV: 3 -0.112277049698E+03 -0.29085E-02 -0.52531E-04 248 0.960E-02 0.862E-02
DAV: 4 -0.112275336617E+03 0.17131E-02 -0.41933E-04 228 0.853E-02 0.212E-02
DAV: 5 -0.112278401186E+03 -0.30646E-02 -0.81067E-05 224 0.361E-02 0.138E-02
DAV: 6 -0.112278512285E+03 -0.11110E-03 -0.15586E-05 200 0.159E-02 0.661E-03
DAV: 7 -0.112278680133E+03 -0.16785E-03 -0.21795E-06 192 0.653E-03 0.369E-03
DAV: 8 -0.112278681399E+03 -0.12664E-05 -0.12151E-06 180 0.491E-03
550 F= -.11227868E+03 E0= -.11228061E+03 d E =-.446707E-03 mag= 2.0000
curvature: -18.53 expect dE=-0.667E-01 dE for cont linesearch -0.176E-05
trial: gam= 3.55009 g(F)= 0.360E-02 g(S)= 0.000E+00 ort =-0.641E-04 (trialstep = 0.303E-01)
search vector abs. value= 0.548E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112277302317E+03 0.13778E-02 -0.33205E-02 232 0.705E-01 0.419E-02
DAV: 2 -0.112278241249E+03 -0.93893E-03 -0.62307E-04 216 0.867E-02 0.252E-02
DAV: 3 -0.112278688983E+03 -0.44773E-03 -0.12980E-05 184 0.161E-02 0.140E-02
DAV: 4 -0.112278390621E+03 0.29836E-03 -0.11976E-05 176 0.151E-02 0.331E-03
DAV: 5 -0.112278888344E+03 -0.49772E-03 -0.31906E-06 176 0.770E-03 0.223E-03
DAV: 6 -0.112278889178E+03 -0.83410E-06 -0.50364E-07 192 0.325E-03
551 F= -.11227889E+03 E0= -.11228082E+03 d E =-.207779E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000208 1 .order -0.000097 -0.000102 -0.000093
step: 0.1210(harm= 0.3422) dis= 0.00873 next Energy= -112.279258 (dE=-0.577E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112273869413E+03 0.50189E-02 -0.29898E-01 208 0.211E+00 0.126E-01
DAV: 2 -0.112276974119E+03 -0.31047E-02 -0.56250E-03 224 0.260E-01 0.755E-02
DAV: 3 -0.112278389116E+03 -0.14150E-02 -0.12596E-04 240 0.476E-02 0.421E-02
DAV: 4 -0.112277552208E+03 0.83691E-03 -0.97612E-05 216 0.414E-02 0.105E-02
DAV: 5 -0.112279013117E+03 -0.14609E-02 -0.18777E-05 196 0.179E-02 0.670E-03
DAV: 6 -0.112279076489E+03 -0.63372E-04 -0.39852E-06 172 0.851E-03 0.314E-03
DAV: 7 -0.112279141995E+03 -0.65505E-04 -0.91548E-07 200 0.400E-03 0.171E-03
DAV: 8 -0.112279139144E+03 0.28507E-05 -0.30458E-07 196 0.248E-03
552 F= -.11227914E+03 E0= -.11228107E+03 d E =-.457745E-03 mag= 2.0000
curvature: -13.84 expect dE=-0.401E-01 dE for cont linesearch -0.150E-03
ZBRENT: increasing intervall
opt : 0.3026 next Energy= -112.279466 (dE=-0.785E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268011550E+03 0.11130E-01 -0.11951E+00 208 0.423E+00 0.253E-01
DAV: 2 -0.112274967849E+03 -0.69563E-02 -0.22579E-02 224 0.521E-01 0.151E-01
DAV: 3 -0.112277869551E+03 -0.29017E-02 -0.50760E-04 232 0.953E-02 0.849E-02
DAV: 4 -0.112276213148E+03 0.16564E-02 -0.39862E-04 220 0.834E-02 0.215E-02
DAV: 5 -0.112279146847E+03 -0.29337E-02 -0.77166E-05 224 0.353E-02 0.136E-02
DAV: 6 -0.112279302198E+03 -0.15535E-03 -0.16703E-05 224 0.164E-02 0.651E-03
DAV: 7 -0.112279451824E+03 -0.14963E-03 -0.18622E-06 180 0.613E-03 0.373E-03
DAV: 8 -0.112279456057E+03 -0.42337E-05 -0.13013E-06 188 0.520E-03
553 F= -.11227946E+03 E0= -.11228139E+03 d E =-.774658E-03 mag= 2.0000
curvature: -30.18 expect dE=-0.948E-01 dE for cont linesearch -0.993E-04
ZBRENT: increasing intervall
opt : 0.6658 next Energy= -112.279547 (dE=-0.865E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112253008514E+03 0.26443E-01 -0.47751E+00 208 0.845E+00 0.510E-01
DAV: 2 -0.112270176192E+03 -0.17168E-01 -0.91656E-02 224 0.105E+00 0.304E-01
DAV: 3 -0.112276119411E+03 -0.59432E-02 -0.20918E-03 236 0.193E-01 0.174E-01
DAV: 4 -0.112272695987E+03 0.34234E-02 -0.16816E-03 216 0.172E-01 0.451E-02
DAV: 5 -0.112278525403E+03 -0.58294E-02 -0.31998E-04 220 0.717E-02 0.279E-02
DAV: 6 -0.112279105028E+03 -0.57962E-03 -0.83197E-05 232 0.359E-02 0.133E-02
DAV: 7 -0.112279384989E+03 -0.27996E-03 -0.74250E-06 184 0.131E-02 0.787E-03
DAV: 8 -0.112279360750E+03 0.24239E-04 -0.62725E-06 184 0.112E-02 0.281E-03
DAV: 9 -0.112279631112E+03 -0.27036E-03 -0.17104E-06 196 0.575E-03 0.152E-03
DAV: 10 -0.112279639192E+03 -0.80796E-05 -0.35360E-07 184 0.275E-03
554 F= -.11227964E+03 E0= -.11228157E+03 d E =-.957793E-03 mag= 2.0000
curvature: -27.49 expect dE=-0.234E+00 dE for cont linesearch -0.134E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4665 next Energy= -112.279566 (dE=-0.885E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112266900400E+03 0.12731E-01 -0.14382E+00 208 0.464E+00 0.275E-01
DAV: 2 -0.112274759306E+03 -0.78589E-02 -0.26674E-02 224 0.568E-01 0.165E-01
DAV: 3 -0.112277686435E+03 -0.29271E-02 -0.59914E-04 256 0.102E-01 0.905E-02
DAV: 4 -0.112275999411E+03 0.16870E-02 -0.45026E-04 232 0.887E-02 0.213E-02
DAV: 5 -0.112279295501E+03 -0.32961E-02 -0.87032E-05 224 0.373E-02 0.143E-02
DAV: 6 -0.112279446176E+03 -0.15067E-03 -0.14063E-05 216 0.157E-02 0.724E-03
DAV: 7 -0.112279568367E+03 -0.12219E-03 -0.28402E-06 208 0.714E-03 0.363E-03
DAV: 8 -0.112279624507E+03 -0.56140E-04 -0.12005E-06 192 0.502E-03 0.132E-03
DAV: 9 -0.112279721510E+03 -0.97003E-04 -0.47720E-07 208 0.308E-03 0.700E-04
DAV: 10 -0.112279735267E+03 -0.13758E-04 -0.12605E-07 192 0.158E-03 0.378E-04
DAV: 11 -0.112279746084E+03 -0.10817E-04 -0.85833E-08 224 0.121E-03 0.235E-04
DAV: 12 -0.112279751188E+03 -0.51044E-05 -0.25315E-08 240 0.650E-04
555 F= -.11227975E+03 E0= -.11228168E+03 d E =-.106979E-02 mag= 2.0000
curvature: -22.64 expect dE=-0.106E+00 dE for cont linesearch -0.184E-05
trial: gam= 0.88222 g(F)= 0.470E-02 g(S)= 0.000E+00 ort = 0.211E-03 (trialstep = 0.118E+00)
search vector abs. value= 0.432E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112274117228E+03 0.56289E-02 -0.38257E-01 216 0.239E+00 0.143E-01
DAV: 2 -0.112277713855E+03 -0.35966E-02 -0.72701E-03 232 0.295E-01 0.865E-02
DAV: 3 -0.112279363012E+03 -0.16492E-02 -0.17052E-04 236 0.553E-02 0.482E-02
DAV: 4 -0.112278445916E+03 0.91710E-03 -0.13431E-04 244 0.483E-02 0.133E-02
DAV: 5 -0.112280099589E+03 -0.16537E-02 -0.24141E-05 216 0.208E-02 0.822E-03
DAV: 6 -0.112280146007E+03 -0.46418E-04 -0.88162E-06 184 0.122E-02 0.364E-03
DAV: 7 -0.112280232762E+03 -0.86755E-04 -0.14640E-06 200 0.522E-03 0.227E-03
DAV: 8 -0.112280213748E+03 0.19014E-04 -0.49239E-07 192 0.352E-03 0.872E-04
DAV: 9 -0.112280287404E+03 -0.73656E-04 -0.22065E-07 188 0.204E-03 0.464E-04
DAV: 10 -0.112280292171E+03 -0.47668E-05 -0.40209E-08 216 0.940E-04
556 F= -.11228029E+03 E0= -.11228222E+03 d E =-.540982E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000541 1 .order -0.000504 -0.000574 -0.000434
step: 0.4701(harm= 0.4803) dis= 0.03066 next Energy= -112.280925 (dE=-0.117E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112259020483E+03 0.21267E-01 -0.34405E+00 208 0.716E+00 0.434E-01
DAV: 2 -0.112272873885E+03 -0.13853E-01 -0.66448E-02 224 0.893E-01 0.261E-01
DAV: 3 -0.112277971541E+03 -0.50977E-02 -0.15645E-03 232 0.168E-01 0.148E-01
DAV: 4 -0.112275233544E+03 0.27380E-02 -0.12671E-03 228 0.148E-01 0.421E-02
DAV: 5 -0.112280212604E+03 -0.49791E-02 -0.22921E-04 236 0.622E-02 0.251E-02
DAV: 6 -0.112280486771E+03 -0.27417E-03 -0.87739E-05 224 0.365E-02 0.120E-02
DAV: 7 -0.112280779014E+03 -0.29224E-03 -0.69627E-06 200 0.132E-02 0.732E-03
DAV: 8 -0.112280688454E+03 0.90560E-04 -0.70979E-06 184 0.120E-02 0.302E-03
DAV: 9 -0.112280978606E+03 -0.29015E-03 -0.16977E-06 200 0.572E-03 0.184E-03
DAV: 10 -0.112280971581E+03 0.70243E-05 -0.35054E-07 192 0.288E-03
557 F= -.11228097E+03 E0= -.11228290E+03 d E =-.122039E-02 mag= 2.0000
curvature: -21.19 expect dE=-0.752E-01 dE for cont linesearch -0.173E-07
trial: gam= 0.73446 g(F)= 0.355E-02 g(S)= 0.000E+00 ort = 0.188E-04 (trialstep = 0.188E+00)
search vector abs. value= 0.236E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112274184249E+03 0.67944E-02 -0.53278E-01 208 0.282E+00 0.169E-01
DAV: 2 -0.112278519530E+03 -0.43353E-02 -0.10238E-02 216 0.351E-01 0.104E-01
DAV: 3 -0.112280483016E+03 -0.19635E-02 -0.25047E-04 228 0.683E-02 0.577E-02
DAV: 4 -0.112279424989E+03 0.10580E-02 -0.21346E-04 224 0.604E-02 0.173E-02
DAV: 5 -0.112281332472E+03 -0.19075E-02 -0.37115E-05 204 0.262E-02 0.106E-02
DAV: 6 -0.112281331847E+03 0.62491E-06 -0.19559E-05 208 0.168E-02
558 F= -.11228133E+03 E0= -.11228326E+03 d E =-.360266E-03 mag= 2.0000
trial-energy change: -0.000360 1 .order -0.000535 -0.000670 -0.000401
step: 0.4676(harm= 0.4676) dis= 0.02279 next Energy= -112.281805 (dE=-0.833E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112270181317E+03 0.11151E-01 -0.11775E+00 208 0.420E+00 0.252E-01
DAV: 2 -0.112277208984E+03 -0.70277E-02 -0.22713E-02 216 0.522E-01 0.154E-01
DAV: 3 -0.112280135147E+03 -0.29262E-02 -0.54841E-04 228 0.101E-01 0.860E-02
DAV: 4 -0.112278613909E+03 0.15212E-02 -0.46242E-04 216 0.889E-02 0.258E-02
DAV: 5 -0.112281523199E+03 -0.29093E-02 -0.81554E-05 224 0.381E-02 0.154E-02
DAV: 6 -0.112281534043E+03 -0.10844E-04 -0.36906E-05 224 0.232E-02 0.736E-03
DAV: 7 -0.112281750343E+03 -0.21630E-03 -0.31113E-06 208 0.924E-03 0.454E-03
DAV: 8 -0.112281699811E+03 0.50532E-04 -0.32516E-06 168 0.806E-03 0.216E-03
DAV: 9 -0.112281874774E+03 -0.17496E-03 -0.79856E-07 192 0.401E-03 0.129E-03
DAV: 10 -0.112281875216E+03 -0.44272E-06 -0.17075E-07 208 0.200E-03
559 F= -.11228188E+03 E0= -.11228381E+03 d E =-.903635E-03 mag= 2.0000
curvature: -15.51 expect dE=-0.780E-01 dE for cont linesearch -0.258E-06
trial: gam= 1.45940 g(F)= 0.503E-02 g(S)= 0.000E+00 ort =-0.627E-04 (trialstep = 0.113E+00)
search vector abs. value= 0.508E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112275994780E+03 0.58800E-02 -0.42101E-01 208 0.251E+00 0.150E-01
DAV: 2 -0.112279748789E+03 -0.37540E-02 -0.80199E-03 216 0.312E-01 0.911E-02
DAV: 3 -0.112281482800E+03 -0.17340E-02 -0.19053E-04 236 0.595E-02 0.509E-02
DAV: 4 -0.112280503217E+03 0.97958E-03 -0.16126E-04 216 0.533E-02 0.147E-02
DAV: 5 -0.112282245986E+03 -0.17428E-02 -0.28904E-05 208 0.230E-02 0.918E-03
DAV: 6 -0.112282233795E+03 0.12192E-04 -0.12339E-05 188 0.138E-02 0.415E-03
DAV: 7 -0.112282351144E+03 -0.11735E-03 -0.13512E-06 196 0.537E-03 0.265E-03
DAV: 8 -0.112282346364E+03 0.47804E-05 -0.88086E-07 168 0.442E-03
560 F= -.11228235E+03 E0= -.11228428E+03 d E =-.471148E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000471 1 .order -0.000509 -0.000560 -0.000458
step: 0.4538(harm= 0.6233) dis= 0.03257 next Energy= -112.283414 (dE=-0.154E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112260309024E+03 0.22042E-01 -0.37875E+00 208 0.754E+00 0.454E-01
DAV: 2 -0.112274955402E+03 -0.14646E-01 -0.73409E-02 224 0.943E-01 0.275E-01
DAV: 3 -0.112280245184E+03 -0.52898E-02 -0.17476E-03 240 0.180E-01 0.156E-01
DAV: 4 -0.112277392173E+03 0.28530E-02 -0.15292E-03 224 0.164E-01 0.462E-02
DAV: 5 -0.112282647825E+03 -0.52557E-02 -0.27606E-04 224 0.692E-02 0.279E-02
DAV: 6 -0.112282828268E+03 -0.18044E-03 -0.11250E-04 224 0.409E-02 0.129E-02
DAV: 7 -0.112283145537E+03 -0.31727E-03 -0.90325E-06 208 0.150E-02 0.806E-03
DAV: 8 -0.112283051227E+03 0.94310E-04 -0.88664E-06 176 0.133E-02 0.367E-03
DAV: 9 -0.112283362413E+03 -0.31119E-03 -0.21647E-06 192 0.651E-03 0.216E-03
DAV: 10 -0.112283353577E+03 0.88363E-05 -0.44465E-07 216 0.316E-03
561 F= -.11228335E+03 E0= -.11228529E+03 d E =-.147836E-02 mag= 2.0000
curvature: -28.53 expect dE=-0.771E-01 dE for cont linesearch -0.879E-04
ZBRENT: extrapolating
opt : 0.6066 next Energy= -112.283449 (dE=-0.157E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112274533838E+03 0.88286E-02 -0.76378E-01 208 0.339E+00 0.202E-01
DAV: 2 -0.112279839476E+03 -0.53056E-02 -0.14589E-02 216 0.420E-01 0.123E-01
DAV: 3 -0.112282194740E+03 -0.23553E-02 -0.34591E-04 236 0.803E-02 0.689E-02
DAV: 4 -0.112280902057E+03 0.12927E-02 -0.29492E-04 216 0.721E-02 0.200E-02
DAV: 5 -0.112283253386E+03 -0.23513E-02 -0.53719E-05 216 0.308E-02 0.123E-02
DAV: 6 -0.112283265579E+03 -0.12192E-04 -0.20798E-05 204 0.177E-02 0.563E-03
DAV: 7 -0.112283416354E+03 -0.15078E-03 -0.19114E-06 192 0.673E-03 0.353E-03
DAV: 8 -0.112283402638E+03 0.13717E-04 -0.16696E-06 172 0.589E-03 0.159E-03
DAV: 9 -0.112283519954E+03 -0.11732E-03 -0.46729E-07 192 0.310E-03 0.905E-04
DAV: 10 -0.112283521728E+03 -0.17743E-05 -0.10773E-07 208 0.158E-03
562 F= -.11228352E+03 E0= -.11228545E+03 d E =-.164651E-02 mag= 2.0000
curvature: -31.03 expect dE=-0.117E+00 dE for cont linesearch -0.489E-07
trial: gam= 0.63066 g(F)= 0.377E-02 g(S)= 0.000E+00 ort = 0.283E-04 (trialstep = 0.212E+00)
search vector abs. value= 0.206E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112276440925E+03 0.70790E-02 -0.61225E-01 208 0.304E+00 0.183E-01
DAV: 2 -0.112280981289E+03 -0.45404E-02 -0.11768E-02 216 0.377E-01 0.109E-01
DAV: 3 -0.112283025638E+03 -0.20443E-02 -0.27533E-04 248 0.689E-02 0.613E-02
DAV: 4 -0.112281869325E+03 0.11563E-02 -0.20190E-04 228 0.605E-02 0.150E-02
DAV: 5 -0.112283833773E+03 -0.19644E-02 -0.42149E-05 232 0.260E-02 0.962E-03
DAV: 6 -0.112284016891E+03 -0.18312E-03 -0.58192E-06 168 0.107E-02 0.481E-03
DAV: 7 -0.112284075413E+03 -0.58522E-04 -0.16515E-06 200 0.541E-03 0.250E-03
DAV: 8 -0.112284107414E+03 -0.32001E-04 -0.68572E-07 184 0.351E-03 0.975E-04
DAV: 9 -0.112284156430E+03 -0.49016E-04 -0.27943E-07 196 0.253E-03 0.564E-04
DAV: 10 -0.112284170120E+03 -0.13690E-04 -0.84109E-08 216 0.130E-03 0.347E-04
DAV: 11 -0.112284173566E+03 -0.34465E-05 -0.61193E-08 200 0.989E-04
563 F= -.11228417E+03 E0= -.11228611E+03 d E =-.651838E-03 mag= 2.0000
trial-energy change: -0.000652 1 .order -0.000611 -0.000802 -0.000420
step: 0.3293(harm= 0.4452) dis= 0.01522 next Energy= -112.284297 (dE=-0.775E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112280324277E+03 0.38458E-02 -0.18723E-01 208 0.168E+00 0.101E-01
DAV: 2 -0.112282665198E+03 -0.23409E-02 -0.35881E-03 224 0.208E-01 0.602E-02
DAV: 3 -0.112283772638E+03 -0.11074E-02 -0.83438E-05 240 0.382E-02 0.337E-02
DAV: 4 -0.112283107037E+03 0.66560E-03 -0.60224E-05 224 0.330E-02 0.829E-03
DAV: 5 -0.112284198535E+03 -0.10915E-02 -0.12483E-05 200 0.146E-02 0.521E-03
DAV: 6 -0.112284287523E+03 -0.88988E-04 -0.20352E-06 168 0.627E-03 0.265E-03
DAV: 7 -0.112284305536E+03 -0.18013E-04 -0.58973E-07 192 0.321E-03 0.138E-03
DAV: 8 -0.112284327614E+03 -0.22079E-04 -0.22246E-07 192 0.202E-03 0.539E-04
DAV: 9 -0.112284348860E+03 -0.21246E-04 -0.11091E-07 188 0.169E-03 0.294E-04
DAV: 10 -0.112284356695E+03 -0.78341E-05 -0.29791E-08 224 0.754E-04
564 F= -.11228436E+03 E0= -.11228629E+03 d E =-.834966E-03 mag= 2.0000
curvature: -9.13 expect dE=-0.184E-01 dE for cont linesearch -0.378E-04
ZBRENT: increasing intervall
opt : 0.5639 next Energy= -112.284325 (dE=-0.804E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112275702658E+03 0.86462E-02 -0.74885E-01 208 0.336E+00 0.203E-01
DAV: 2 -0.112280803943E+03 -0.51013E-02 -0.14399E-02 224 0.418E-01 0.121E-01
DAV: 3 -0.112283068028E+03 -0.22641E-02 -0.33538E-04 232 0.766E-02 0.678E-02
DAV: 4 -0.112281802917E+03 0.12651E-02 -0.24525E-04 216 0.665E-02 0.168E-02
DAV: 5 -0.112283992340E+03 -0.21894E-02 -0.51091E-05 232 0.288E-02 0.106E-02
DAV: 6 -0.112284184423E+03 -0.19208E-03 -0.74997E-06 176 0.118E-02 0.533E-03
DAV: 7 -0.112284258224E+03 -0.73801E-04 -0.19066E-06 184 0.595E-03 0.283E-03
DAV: 8 -0.112284272390E+03 -0.14165E-04 -0.84055E-07 196 0.393E-03 0.104E-03
DAV: 9 -0.112284338220E+03 -0.65830E-04 -0.35490E-07 184 0.293E-03 0.602E-04
DAV: 10 -0.112284350470E+03 -0.12251E-04 -0.97342E-08 224 0.140E-03 0.371E-04
DAV: 11 -0.112284354451E+03 -0.39807E-05 -0.67190E-08 192 0.105E-03
565 F= -.11228435E+03 E0= -.11228629E+03 d E =-.832722E-03 mag= 2.0000
curvature: 7.57 expect dE= 0.407E-01 dE for cont linesearch 0.382E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4409 next Energy= -112.284408 (dE=-0.886E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112280172566E+03 0.41779E-02 -0.20609E-01 208 0.177E+00 0.106E-01
DAV: 2 -0.112282680429E+03 -0.25079E-02 -0.39200E-03 224 0.218E-01 0.630E-02
DAV: 3 -0.112283776445E+03 -0.10960E-02 -0.91758E-05 248 0.397E-02 0.350E-02
DAV: 4 -0.112283091268E+03 0.68518E-03 -0.64507E-05 240 0.343E-02 0.825E-03
DAV: 5 -0.112284218918E+03 -0.11277E-02 -0.13406E-05 200 0.152E-02 0.535E-03
DAV: 6 -0.112284337216E+03 -0.11830E-03 -0.19344E-06 216 0.642E-03 0.283E-03
DAV: 7 -0.112284351099E+03 -0.13883E-04 -0.70652E-07 200 0.353E-03 0.137E-03
DAV: 8 -0.112284373196E+03 -0.22097E-04 -0.24655E-07 204 0.218E-03 0.585E-04
DAV: 9 -0.112284403390E+03 -0.30194E-04 -0.11340E-07 208 0.175E-03 0.304E-04
DAV: 10 -0.112284408326E+03 -0.49362E-05 -0.30816E-08 208 0.795E-04
566 F= -.11228441E+03 E0= -.11228634E+03 d E =-.886598E-03 mag= 2.0000
curvature: -10.22 expect dE=-0.321E-01 dE for cont linesearch -0.690E-07
trial: gam= 0.81934 g(F)= 0.314E-02 g(S)= 0.000E+00 ort =-0.373E-04 (trialstep = 0.258E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112277150414E+03 0.72530E-02 -0.63408E-01 208 0.311E+00 0.188E-01
DAV: 2 -0.112281695705E+03 -0.45453E-02 -0.12335E-02 232 0.387E-01 0.112E-01
DAV: 3 -0.112283723552E+03 -0.20278E-02 -0.30629E-04 252 0.726E-02 0.628E-02
DAV: 4 -0.112282597184E+03 0.11264E-02 -0.20512E-04 244 0.607E-02 0.145E-02
DAV: 5 -0.112284399360E+03 -0.18022E-02 -0.44055E-05 240 0.267E-02 0.945E-03
DAV: 6 -0.112284728889E+03 -0.32953E-03 -0.47046E-06 184 0.960E-03 0.502E-03
DAV: 7 -0.112284759315E+03 -0.30425E-04 -0.16856E-06 208 0.552E-03 0.251E-03
DAV: 8 -0.112284827513E+03 -0.68198E-04 -0.72914E-07 200 0.372E-03 0.993E-04
DAV: 9 -0.112284854029E+03 -0.26516E-04 -0.29976E-07 184 0.271E-03 0.593E-04
DAV: 10 -0.112284868781E+03 -0.14752E-04 -0.89453E-08 216 0.131E-03 0.364E-04
DAV: 11 -0.112284874995E+03 -0.62141E-05 -0.64594E-08 192 0.103E-03
567 F= -.11228487E+03 E0= -.11228681E+03 d E =-.466669E-03 mag= 2.0000
trial-energy change: -0.000467 1 .order -0.000449 -0.000802 -0.000096
step: 0.2929(harm= 0.2929) dis= 0.01114 next Energy= -112.284864 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284000297E+03 0.86848E-03 -0.11757E-02 232 0.423E-01 0.255E-02
DAV: 2 -0.112284523313E+03 -0.52302E-03 -0.22849E-04 224 0.529E-02 0.152E-02
DAV: 3 -0.112284772995E+03 -0.24968E-03 -0.50809E-06 176 0.103E-02 0.857E-03
DAV: 4 -0.112284581277E+03 0.19172E-03 -0.47072E-06 184 0.936E-03 0.191E-03
DAV: 5 -0.112284847934E+03 -0.26666E-03 -0.13707E-06 168 0.542E-03 0.130E-03
DAV: 6 -0.112284867972E+03 -0.20038E-04 -0.24861E-07 184 0.226E-03 0.686E-04
DAV: 7 -0.112284867406E+03 0.56588E-06 -0.75285E-08 200 0.110E-03
568 F= -.11228487E+03 E0= -.11228680E+03 d E =-.459080E-03 mag= 2.0000
curvature: -6.66 expect dE=-0.712E-02 dE for cont linesearch -0.375E-08
trial: gam= 0.36848 g(F)= 0.107E-02 g(S)= 0.000E+00 ort =-0.892E-05 (trialstep = 0.265E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112282475784E+03 0.23922E-02 -0.94799E-02 208 0.120E+00 0.718E-02
DAV: 2 -0.112284018685E+03 -0.15429E-02 -0.17829E-03 224 0.148E-01 0.438E-02
DAV: 3 -0.112284725051E+03 -0.70637E-03 -0.48145E-05 232 0.287E-02 0.241E-02
DAV: 4 -0.112284324579E+03 0.40047E-03 -0.29198E-05 232 0.228E-02 0.586E-03
DAV: 5 -0.112284989007E+03 -0.66443E-03 -0.56578E-06 176 0.103E-02 0.358E-03
DAV: 6 -0.112285069249E+03 -0.80242E-04 -0.13473E-06 180 0.516E-03 0.182E-03
DAV: 7 -0.112285090256E+03 -0.21007E-04 -0.34592E-07 200 0.259E-03 0.104E-03
DAV: 8 -0.112285104093E+03 -0.13838E-04 -0.12292E-07 188 0.161E-03 0.495E-04
DAV: 9 -0.112285120127E+03 -0.16033E-04 -0.72590E-08 216 0.130E-03 0.219E-04
DAV: 10 -0.112285123752E+03 -0.36253E-05 -0.19707E-08 200 0.567E-04
569 F= -.11228512E+03 E0= -.11228706E+03 d E =-.256346E-03 mag= 2.0000
trial-energy change: -0.000256 1 .order -0.000239 -0.000282 -0.000195
step: 0.8557(harm= 0.8557) dis= 0.01176 next Energy= -112.285324 (dE=-0.456E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112278994381E+03 0.61257E-02 -0.47156E-01 208 0.267E+00 0.160E-01
DAV: 2 -0.112282702030E+03 -0.37076E-02 -0.88962E-03 216 0.329E-01 0.977E-02
DAV: 3 -0.112284320574E+03 -0.16185E-02 -0.23855E-04 240 0.636E-02 0.540E-02
DAV: 4 -0.112283479161E+03 0.84141E-03 -0.14801E-04 224 0.513E-02 0.132E-02
DAV: 5 -0.112284981017E+03 -0.15019E-02 -0.29660E-05 216 0.219E-02 0.823E-03
DAV: 6 -0.112285186913E+03 -0.20590E-03 -0.47700E-06 180 0.954E-03 0.414E-03
DAV: 7 -0.112285252935E+03 -0.66022E-04 -0.12379E-06 208 0.501E-03 0.227E-03
DAV: 8 -0.112285262550E+03 -0.96144E-05 -0.54413E-07 196 0.335E-03
570 F= -.11228526E+03 E0= -.11228720E+03 d E =-.395143E-03 mag= 2.0000
curvature: -8.13 expect dE=-0.138E-01 dE for cont linesearch -0.805E-06
trial: gam= 1.61030 g(F)= 0.169E-02 g(S)= 0.000E+00 ort =-0.448E-04 (trialstep = 0.143E+00)
search vector abs. value= 0.541E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112283261839E+03 0.19911E-02 -0.70374E-02 232 0.103E+00 0.624E-02
DAV: 2 -0.112284581285E+03 -0.13194E-02 -0.13372E-03 212 0.127E-01 0.391E-02
DAV: 3 -0.112285178480E+03 -0.59720E-03 -0.39220E-05 232 0.266E-02 0.215E-02
DAV: 4 -0.112284852372E+03 0.32611E-03 -0.26595E-05 224 0.216E-02 0.595E-03
DAV: 5 -0.112285402512E+03 -0.55014E-03 -0.46682E-06 176 0.972E-03 0.366E-03
DAV: 6 -0.112285456509E+03 -0.53997E-04 -0.19819E-06 176 0.608E-03 0.166E-03
DAV: 7 -0.112285485188E+03 -0.28680E-04 -0.38175E-07 208 0.270E-03 0.103E-03
DAV: 8 -0.112285492752E+03 -0.75637E-05 -0.13250E-07 176 0.180E-03
571 F= -.11228549E+03 E0= -.11228743E+03 d E =-.230203E-03 mag= 2.0000
trial-energy change: -0.000230 1 .order -0.000187 -0.000233 -0.000142
step: 0.1903(harm= 0.3666) dis= 0.00424 next Energy= -112.285517 (dE=-0.255E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284886089E+03 0.59910E-03 -0.74823E-03 232 0.337E-01 0.204E-02
DAV: 2 -0.112285288818E+03 -0.40273E-03 -0.14272E-04 216 0.416E-02 0.127E-02
DAV: 3 -0.112285465372E+03 -0.17655E-03 -0.37575E-06 176 0.906E-03 0.704E-03
DAV: 4 -0.112285340530E+03 0.12484E-03 -0.37515E-06 184 0.835E-03 0.191E-03
DAV: 5 -0.112285537733E+03 -0.19720E-03 -0.10414E-06 168 0.477E-03 0.136E-03
DAV: 6 -0.112285539495E+03 -0.17618E-05 -0.22825E-07 184 0.228E-03
572 F= -.11228554E+03 E0= -.11228747E+03 d E =-.276945E-03 mag= 2.0000
curvature: -2.30 expect dE=-0.173E-02 dE for cont linesearch -0.244E-04
ZBRENT: increasing intervall
opt : 0.2838 next Energy= -112.285589 (dE=-0.327E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284177482E+03 0.13603E-02 -0.29921E-02 216 0.674E-01 0.407E-02
DAV: 2 -0.112285018842E+03 -0.84136E-03 -0.56955E-04 216 0.829E-02 0.254E-02
DAV: 3 -0.112285396207E+03 -0.37737E-03 -0.15414E-05 192 0.177E-02 0.140E-02
DAV: 4 -0.112285161757E+03 0.23445E-03 -0.13360E-05 176 0.158E-02 0.379E-03
DAV: 5 -0.112285556239E+03 -0.39448E-03 -0.33955E-06 176 0.829E-03 0.262E-03
DAV: 6 -0.112285569496E+03 -0.13257E-04 -0.82029E-07 164 0.433E-03 0.117E-03
DAV: 7 -0.112285583580E+03 -0.14085E-04 -0.30237E-07 188 0.228E-03 0.683E-04
DAV: 8 -0.112285593750E+03 -0.10169E-04 -0.71799E-08 192 0.132E-03 0.382E-04
DAV: 9 -0.112285597675E+03 -0.39256E-05 -0.45786E-08 204 0.979E-04
573 F= -.11228560E+03 E0= -.11228753E+03 d E =-.335126E-03 mag= 2.0000
curvature: -4.67 expect dE=-0.414E-02 dE for cont linesearch -0.896E-05
ZBRENT: increasing intervall
opt : 0.4709 next Energy= -112.285576 (dE=-0.314E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112282597837E+03 0.29959E-02 -0.11962E-01 208 0.135E+00 0.814E-02
DAV: 2 -0.112284332399E+03 -0.17346E-02 -0.22730E-03 224 0.165E-01 0.509E-02
DAV: 3 -0.112285120600E+03 -0.78820E-03 -0.66625E-05 240 0.348E-02 0.281E-02
DAV: 4 -0.112284701924E+03 0.41868E-03 -0.45305E-05 224 0.281E-02 0.777E-03
DAV: 5 -0.112285428529E+03 -0.72660E-03 -0.83141E-06 192 0.127E-02 0.483E-03
DAV: 6 -0.112285503562E+03 -0.75033E-04 -0.31626E-06 176 0.768E-03 0.217E-03
DAV: 7 -0.112285544487E+03 -0.40925E-04 -0.60659E-07 208 0.338E-03 0.130E-03
DAV: 8 -0.112285550806E+03 -0.63193E-05 -0.19596E-07 180 0.216E-03
574 F= -.11228555E+03 E0= -.11228748E+03 d E =-.288257E-03 mag= 2.0000
curvature: 11.15 expect dE= 0.254E-01 dE for cont linesearch 0.556E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3554 next Energy= -112.285609 (dE=-0.347E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112283819910E+03 0.17246E-02 -0.45587E-02 216 0.832E-01 0.500E-02
DAV: 2 -0.112284898629E+03 -0.10787E-02 -0.86131E-04 224 0.102E-01 0.314E-02
DAV: 3 -0.112285346162E+03 -0.44753E-03 -0.24450E-05 228 0.214E-02 0.172E-02
DAV: 4 -0.112285078025E+03 0.26814E-03 -0.19392E-05 208 0.182E-02 0.479E-03
DAV: 5 -0.112285528371E+03 -0.45035E-03 -0.34620E-06 192 0.869E-03 0.305E-03
DAV: 6 -0.112285574146E+03 -0.45774E-04 -0.15982E-06 208 0.554E-03 0.137E-03
DAV: 7 -0.112285595837E+03 -0.21691E-04 -0.31068E-07 216 0.245E-03 0.865E-04
DAV: 8 -0.112285595263E+03 0.57352E-06 -0.96020E-08 216 0.162E-03
575 F= -.11228560E+03 E0= -.11228753E+03 d E =-.332714E-03 mag= 2.0000
curvature: -2.31 expect dE=-0.290E-02 dE for cont linesearch -0.621E-07
trial: gam= 0.68360 g(F)= 0.125E-02 g(S)= 0.000E+00 ort = 0.381E-04 (trialstep = 0.186E+00)
search vector abs. value= 0.266E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112283896535E+03 0.16993E-02 -0.54712E-02 232 0.915E-01 0.578E-02
DAV: 2 -0.112285004824E+03 -0.11083E-02 -0.10373E-03 224 0.111E-01 0.355E-02
DAV: 3 -0.112285516223E+03 -0.51140E-03 -0.27029E-05 208 0.239E-02 0.197E-02
DAV: 4 -0.112285215899E+03 0.30032E-03 -0.26170E-05 208 0.211E-02 0.575E-03
DAV: 5 -0.112285758182E+03 -0.54228E-03 -0.46047E-06 208 0.102E-02 0.370E-03
DAV: 6 -0.112285740499E+03 0.17683E-04 -0.27276E-06 184 0.707E-03 0.164E-03
DAV: 7 -0.112285777987E+03 -0.37489E-04 -0.43714E-07 188 0.298E-03 0.111E-03
DAV: 8 -0.112285773263E+03 0.47244E-05 -0.19970E-07 192 0.218E-03
576 F= -.11228577E+03 E0= -.11228771E+03 d E =-.178000E-03 mag= 2.0000
trial-energy change: -0.000178 1 .order -0.000190 -0.000238 -0.000143
step: 0.4669(harm= 0.4669) dis= 0.00710 next Energy= -112.285894 (dE=-0.298E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112282930775E+03 0.28472E-02 -0.12510E-01 216 0.138E+00 0.876E-02
DAV: 2 -0.112284657051E+03 -0.17263E-02 -0.23817E-03 224 0.169E-01 0.537E-02
DAV: 3 -0.112285446881E+03 -0.78983E-03 -0.64504E-05 232 0.359E-02 0.298E-02
DAV: 4 -0.112285013909E+03 0.43297E-03 -0.52678E-05 224 0.302E-02 0.846E-03
DAV: 5 -0.112285798224E+03 -0.78432E-03 -0.89969E-06 184 0.138E-02 0.531E-03
DAV: 6 -0.112285813702E+03 -0.15478E-04 -0.46925E-06 184 0.890E-03 0.238E-03
DAV: 7 -0.112285859541E+03 -0.45838E-04 -0.71856E-07 200 0.374E-03 0.157E-03
DAV: 8 -0.112285855495E+03 0.40458E-05 -0.34018E-07 180 0.271E-03
577 F= -.11228586E+03 E0= -.11228779E+03 d E =-.260232E-03 mag= 2.0000
curvature: -4.85 expect dE=-0.485E-02 dE for cont linesearch -0.249E-06
trial: gam= 0.79209 g(F)= 0.999E-03 g(S)= 0.000E+00 ort = 0.369E-04 (trialstep = 0.242E+00)
search vector abs. value= 0.177E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284220725E+03 0.16388E-02 -0.68375E-02 232 0.103E+00 0.629E-02
DAV: 2 -0.112285322698E+03 -0.11020E-02 -0.12466E-03 224 0.125E-01 0.388E-02
DAV: 3 -0.112285839326E+03 -0.51663E-03 -0.32678E-05 224 0.260E-02 0.218E-02
DAV: 4 -0.112285529677E+03 0.30965E-03 -0.30787E-05 224 0.229E-02 0.613E-03
DAV: 5 -0.112286042988E+03 -0.51331E-03 -0.53018E-06 176 0.107E-02 0.376E-03
DAV: 6 -0.112286047165E+03 -0.41765E-05 -0.22311E-06 184 0.622E-03
578 F= -.11228605E+03 E0= -.11228798E+03 d E =-.191670E-03 mag= 2.0000
trial-energy change: -0.000192 1 .order -0.000211 -0.000249 -0.000173
step: 0.7945(harm= 0.7945) dis= 0.00909 next Energy= -112.286264 (dE=-0.409E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112281629544E+03 0.44134E-02 -0.35599E-01 208 0.234E+00 0.144E-01
DAV: 2 -0.112284379098E+03 -0.27496E-02 -0.64740E-03 224 0.283E-01 0.885E-02
DAV: 3 -0.112285585270E+03 -0.12062E-02 -0.17210E-04 224 0.586E-02 0.494E-02
DAV: 4 -0.112284954099E+03 0.63117E-03 -0.14689E-04 224 0.502E-02 0.136E-02
DAV: 5 -0.112286113048E+03 -0.11589E-02 -0.26699E-05 200 0.221E-02 0.839E-03
DAV: 6 -0.112286155656E+03 -0.42608E-04 -0.79076E-06 184 0.115E-02 0.387E-03
DAV: 7 -0.112286219137E+03 -0.63481E-04 -0.14316E-06 184 0.552E-03 0.236E-03
DAV: 8 -0.112286204123E+03 0.15014E-04 -0.79477E-07 192 0.353E-03 0.130E-03
DAV: 9 -0.112286248806E+03 -0.44683E-04 -0.25610E-07 208 0.247E-03 0.673E-04
DAV: 10 -0.112286253302E+03 -0.44963E-05 -0.19128E-07 184 0.186E-03
579 F= -.11228625E+03 E0= -.11228819E+03 d E =-.397808E-03 mag= 2.0000
curvature: -6.85 expect dE=-0.103E-01 dE for cont linesearch -0.272E-06
trial: gam= 1.47487 g(F)= 0.150E-02 g(S)= 0.000E+00 ort = 0.266E-04 (trialstep = 0.156E+00)
search vector abs. value= 0.402E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284760292E+03 0.14885E-02 -0.65215E-02 232 0.100E+00 0.607E-02
DAV: 2 -0.112285752585E+03 -0.99229E-03 -0.12115E-03 224 0.123E-01 0.372E-02
DAV: 3 -0.112286218570E+03 -0.46598E-03 -0.34435E-05 228 0.249E-02 0.208E-02
DAV: 4 -0.112285923919E+03 0.29465E-03 -0.23722E-05 208 0.208E-02 0.529E-03
DAV: 5 -0.112286388698E+03 -0.46478E-03 -0.48976E-06 176 0.988E-03 0.321E-03
DAV: 6 -0.112286413099E+03 -0.24401E-04 -0.13540E-06 176 0.505E-03 0.150E-03
DAV: 7 -0.112286424125E+03 -0.11025E-04 -0.28954E-07 200 0.224E-03 0.842E-04
DAV: 8 -0.112286433783E+03 -0.96582E-05 -0.10560E-07 184 0.145E-03
580 F= -.11228643E+03 E0= -.11228837E+03 d E =-.180480E-03 mag= 2.0000
trial-energy change: -0.000180 1 .order -0.000193 -0.000240 -0.000147
step: 0.4009(harm= 0.4009) dis= 0.00664 next Energy= -112.286562 (dE=-0.309E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112283735584E+03 0.26885E-02 -0.16183E-01 208 0.158E+00 0.956E-02
DAV: 2 -0.112285391203E+03 -0.16556E-02 -0.30106E-03 224 0.194E-01 0.586E-02
DAV: 3 -0.112286144711E+03 -0.75351E-03 -0.85699E-05 240 0.390E-02 0.329E-02
DAV: 4 -0.112285692388E+03 0.45232E-03 -0.60039E-05 224 0.327E-02 0.861E-03
DAV: 5 -0.112286432990E+03 -0.74060E-03 -0.11835E-05 192 0.148E-02 0.525E-03
DAV: 6 -0.112286473812E+03 -0.40822E-04 -0.29621E-06 176 0.735E-03 0.239E-03
DAV: 7 -0.112286500794E+03 -0.26982E-04 -0.60804E-07 192 0.336E-03 0.129E-03
DAV: 8 -0.112286507096E+03 -0.63014E-05 -0.25498E-07 184 0.214E-03
581 F= -.11228651E+03 E0= -.11228844E+03 d E =-.253793E-03 mag= 2.0000
curvature: -5.22 expect dE=-0.795E-02 dE for cont linesearch -0.724E-06
trial: gam= 1.16180 g(F)= 0.152E-02 g(S)= 0.000E+00 ort =-0.746E-04 (trialstep = 0.148E+00)
search vector abs. value= 0.555E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284916004E+03 0.15848E-02 -0.76360E-02 208 0.109E+00 0.658E-02
DAV: 2 -0.112285976192E+03 -0.10602E-02 -0.14353E-03 216 0.133E-01 0.397E-02
DAV: 3 -0.112286447112E+03 -0.47092E-03 -0.40033E-05 232 0.254E-02 0.220E-02
DAV: 4 -0.112286162007E+03 0.28510E-03 -0.21746E-05 212 0.202E-02 0.504E-03
DAV: 5 -0.112286636079E+03 -0.47407E-03 -0.47976E-06 176 0.949E-03 0.298E-03
DAV: 6 -0.112286680680E+03 -0.44600E-04 -0.82058E-07 184 0.408E-03 0.153E-03
DAV: 7 -0.112286679744E+03 0.93592E-06 -0.23940E-07 180 0.202E-03
582 F= -.11228668E+03 E0= -.11228861E+03 d E =-.172648E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000173 1 .order -0.000191 -0.000213 -0.000170
step: 0.5920(harm= 0.7426) dis= 0.01130 next Energy= -112.287040 (dE=-0.533E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112280752611E+03 0.59281E-02 -0.68727E-01 208 0.326E+00 0.198E-01
DAV: 2 -0.112284540208E+03 -0.37876E-02 -0.12948E-02 216 0.398E-01 0.119E-01
DAV: 3 -0.112286042574E+03 -0.15024E-02 -0.35847E-04 232 0.752E-02 0.664E-02
DAV: 4 -0.112285243338E+03 0.79924E-03 -0.20029E-04 224 0.600E-02 0.155E-02
DAV: 5 -0.112286716638E+03 -0.14733E-02 -0.42214E-05 216 0.259E-02 0.931E-03
DAV: 6 -0.112286881913E+03 -0.16527E-03 -0.45462E-06 188 0.927E-03 0.459E-03
DAV: 7 -0.112286919696E+03 -0.37783E-04 -0.13706E-06 184 0.496E-03 0.208E-03
DAV: 8 -0.112286949406E+03 -0.29710E-04 -0.55694E-07 196 0.334E-03 0.923E-04
DAV: 9 -0.112286982694E+03 -0.33287E-04 -0.26966E-07 200 0.243E-03 0.527E-04
DAV: 10 -0.112286992616E+03 -0.99224E-05 -0.11778E-07 208 0.155E-03
583 F= -.11228699E+03 E0= -.11228893E+03 d E =-.485520E-03 mag= 2.0000
curvature: -13.44 expect dE=-0.227E-01 dE for cont linesearch -0.304E-04
ZBRENT: extrapolating
opt : 0.7896 next Energy= -112.287028 (dE=-0.521E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284571112E+03 0.24116E-02 -0.13615E-01 232 0.145E+00 0.879E-02
DAV: 2 -0.112286017350E+03 -0.14462E-02 -0.25579E-03 212 0.177E-01 0.530E-02
DAV: 3 -0.112286661307E+03 -0.64396E-03 -0.71075E-05 240 0.336E-02 0.295E-02
DAV: 4 -0.112286276011E+03 0.38530E-03 -0.39293E-05 224 0.267E-02 0.685E-03
DAV: 5 -0.112286917451E+03 -0.64144E-03 -0.79402E-06 172 0.121E-02 0.401E-03
DAV: 6 -0.112286977257E+03 -0.59806E-04 -0.13998E-06 168 0.519E-03 0.198E-03
DAV: 7 -0.112286983782E+03 -0.65241E-05 -0.36947E-07 184 0.254E-03
584 F= -.11228698E+03 E0= -.11228892E+03 d E =-.476686E-03 mag= 2.0000
curvature: -15.49 expect dE=-0.380E-01 dE for cont linesearch -0.277E-09
trial: gam= 1.21297 g(F)= 0.245E-02 g(S)= 0.000E+00 ort = 0.997E-06 (trialstep = 0.182E+00)
search vector abs. value= 0.842E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284677633E+03 0.22996E-02 -0.17462E-01 208 0.163E+00 0.980E-02
DAV: 2 -0.112286266185E+03 -0.15886E-02 -0.32668E-03 212 0.198E-01 0.608E-02
DAV: 3 -0.112286914892E+03 -0.64871E-03 -0.97398E-05 240 0.391E-02 0.332E-02
DAV: 4 -0.112286554836E+03 0.36006E-03 -0.55124E-05 232 0.307E-02 0.834E-03
DAV: 5 -0.112287232541E+03 -0.67770E-03 -0.99181E-06 192 0.132E-02 0.510E-03
DAV: 6 -0.112287300058E+03 -0.67517E-04 -0.24483E-06 172 0.655E-03 0.239E-03
DAV: 7 -0.112287324250E+03 -0.24192E-04 -0.58886E-07 196 0.311E-03 0.131E-03
DAV: 8 -0.112287340733E+03 -0.16483E-04 -0.19656E-07 188 0.202E-03 0.577E-04
DAV: 9 -0.112287351933E+03 -0.11201E-04 -0.10160E-07 200 0.139E-03 0.251E-04
DAV: 10 -0.112287358881E+03 -0.69475E-05 -0.24555E-08 192 0.627E-04
585 F= -.11228736E+03 E0= -.11228929E+03 d E =-.375100E-03 mag= 2.0000
trial-energy change: -0.000375 1 .order -0.000357 -0.000447 -0.000267
step: 0.4510(harm= 0.4510) dis= 0.01019 next Energy= -112.287537 (dE=-0.553E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112283400416E+03 0.39515E-02 -0.37896E-01 208 0.240E+00 0.144E-01
DAV: 2 -0.112285872018E+03 -0.24716E-02 -0.70993E-03 224 0.292E-01 0.896E-02
DAV: 3 -0.112286849059E+03 -0.97704E-03 -0.21191E-04 240 0.576E-02 0.490E-02
DAV: 4 -0.112286336279E+03 0.51278E-03 -0.12152E-04 240 0.454E-02 0.124E-02
DAV: 5 -0.112287332227E+03 -0.99595E-03 -0.21577E-05 200 0.189E-02 0.759E-03
DAV: 6 -0.112287435040E+03 -0.10281E-03 -0.52001E-06 184 0.946E-03 0.357E-03
DAV: 7 -0.112287476390E+03 -0.41351E-04 -0.11017E-06 200 0.437E-03 0.197E-03
DAV: 8 -0.112287491452E+03 -0.15062E-04 -0.42633E-07 196 0.300E-03 0.787E-04
DAV: 9 -0.112287515152E+03 -0.23700E-04 -0.18559E-07 196 0.188E-03 0.365E-04
DAV: 10 -0.112287524866E+03 -0.97134E-05 -0.42539E-08 208 0.854E-04
586 F= -.11228752E+03 E0= -.11228946E+03 d E =-.541084E-03 mag= 2.0000
curvature: -7.73 expect dE=-0.235E-01 dE for cont linesearch -0.178E-06
trial: gam= 1.27174 g(F)= 0.304E-02 g(S)= 0.000E+00 ort = 0.440E-04 (trialstep = 0.143E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285326719E+03 0.21884E-02 -0.18587E-01 208 0.168E+00 0.101E-01
DAV: 2 -0.112286848512E+03 -0.15218E-02 -0.35255E-03 224 0.207E-01 0.620E-02
DAV: 3 -0.112287524910E+03 -0.67640E-03 -0.94807E-05 240 0.413E-02 0.348E-02
DAV: 4 -0.112287114352E+03 0.41056E-03 -0.72050E-05 224 0.358E-02 0.940E-03
DAV: 5 -0.112287816895E+03 -0.70254E-03 -0.13714E-05 200 0.157E-02 0.611E-03
DAV: 6 -0.112287827107E+03 -0.10212E-04 -0.40956E-06 184 0.818E-03 0.285E-03
DAV: 7 -0.112287857467E+03 -0.30360E-04 -0.80972E-07 192 0.370E-03 0.166E-03
DAV: 8 -0.112287865496E+03 -0.80293E-05 -0.29876E-07 184 0.235E-03
587 F= -.11228787E+03 E0= -.11228980E+03 d E =-.340630E-03 mag= 2.0000
trial-energy change: -0.000341 1 .order -0.000377 -0.000442 -0.000311
step: 0.4838(harm= 0.4838) dis= 0.01371 next Energy= -112.288274 (dE=-0.749E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112281029702E+03 0.68278E-02 -0.10631E+00 208 0.403E+00 0.243E-01
DAV: 2 -0.112285494647E+03 -0.44649E-02 -0.20287E-02 224 0.497E-01 0.149E-01
DAV: 3 -0.112287171153E+03 -0.16765E-02 -0.54669E-04 240 0.992E-02 0.841E-02
DAV: 4 -0.112286252987E+03 0.91817E-03 -0.42320E-04 224 0.865E-02 0.230E-02
DAV: 5 -0.112287976598E+03 -0.17236E-02 -0.80526E-05 228 0.367E-02 0.149E-02
DAV: 6 -0.112288020632E+03 -0.44034E-04 -0.25215E-05 224 0.190E-02 0.713E-03
DAV: 7 -0.112288105652E+03 -0.85021E-04 -0.20887E-06 208 0.689E-03 0.426E-03
DAV: 8 -0.112288124556E+03 -0.18904E-04 -0.20189E-06 184 0.586E-03 0.162E-03
DAV: 9 -0.112288172909E+03 -0.48353E-04 -0.49254E-07 200 0.305E-03 0.872E-04
DAV: 10 -0.112288184286E+03 -0.11377E-04 -0.14745E-07 192 0.182E-03 0.423E-04
DAV: 11 -0.112288190048E+03 -0.57624E-05 -0.98619E-08 192 0.127E-03
588 F= -.11228819E+03 E0= -.11229012E+03 d E =-.665183E-03 mag= 2.0000
curvature: -10.88 expect dE=-0.245E-01 dE for cont linesearch -0.336E-07
trial: gam= 0.75007 g(F)= 0.225E-02 g(S)= 0.000E+00 ort = 0.207E-04 (trialstep = 0.211E+00)
search vector abs. value= 0.806E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285776604E+03 0.24077E-02 -0.25600E-01 208 0.200E+00 0.122E-01
DAV: 2 -0.112287466469E+03 -0.16899E-02 -0.49827E-03 216 0.249E-01 0.718E-02
DAV: 3 -0.112288256437E+03 -0.78997E-03 -0.11337E-04 232 0.470E-02 0.420E-02
DAV: 4 -0.112287718291E+03 0.53815E-03 -0.11395E-04 228 0.463E-02 0.116E-02
DAV: 5 -0.112288537890E+03 -0.81960E-03 -0.22786E-05 208 0.207E-02 0.774E-03
DAV: 6 -0.112288507908E+03 0.29982E-04 -0.71981E-06 184 0.114E-02 0.348E-03
DAV: 7 -0.112288553455E+03 -0.45547E-04 -0.13435E-06 200 0.490E-03 0.216E-03
DAV: 8 -0.112288551799E+03 0.16562E-05 -0.53703E-07 176 0.319E-03
589 F= -.11228855E+03 E0= -.11229048E+03 d E =-.361751E-03 mag= 2.0000
trial-energy change: -0.000362 1 .order -0.000408 -0.000478 -0.000337
step: 0.7154(harm= 0.7154) dis= 0.01535 next Energy= -112.289001 (dE=-0.811E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112280793404E+03 0.77601E-02 -0.14646E+00 208 0.479E+00 0.294E-01
DAV: 2 -0.112286038100E+03 -0.52447E-02 -0.28747E-02 224 0.597E-01 0.172E-01
DAV: 3 -0.112287975527E+03 -0.19374E-02 -0.65232E-04 232 0.113E-01 0.101E-01
DAV: 4 -0.112286747742E+03 0.12278E-02 -0.67793E-04 236 0.113E-01 0.289E-02
DAV: 5 -0.112288767607E+03 -0.20199E-02 -0.13349E-04 224 0.485E-02 0.190E-02
DAV: 6 -0.112288710327E+03 0.57279E-04 -0.45681E-05 240 0.267E-02 0.879E-03
DAV: 7 -0.112288826915E+03 -0.11659E-03 -0.40322E-06 200 0.957E-03 0.550E-03
DAV: 8 -0.112288819672E+03 0.72435E-05 -0.35590E-06 200 0.831E-03
590 F= -.11228882E+03 E0= -.11229075E+03 d E =-.629623E-03 mag= 2.0000
curvature: -12.73 expect dE=-0.318E-01 dE for cont linesearch -0.160E-06
trial: gam= 1.11407 g(F)= 0.250E-02 g(S)= 0.000E+00 ort =-0.319E-04 (trialstep = 0.245E+00)
search vector abs. value= 0.103E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285561112E+03 0.32658E-02 -0.42850E-01 208 0.259E+00 0.156E-01
DAV: 2 -0.112287801879E+03 -0.22408E-02 -0.82705E-03 216 0.320E-01 0.940E-02
DAV: 3 -0.112288736284E+03 -0.93441E-03 -0.20465E-04 224 0.605E-02 0.542E-02
DAV: 4 -0.112288123234E+03 0.61305E-03 -0.16922E-04 232 0.566E-02 0.138E-02
DAV: 5 -0.112289094673E+03 -0.97144E-03 -0.35390E-05 216 0.246E-02 0.907E-03
DAV: 6 -0.112289120292E+03 -0.25619E-04 -0.73421E-06 176 0.113E-02 0.448E-03
DAV: 7 -0.112289146975E+03 -0.26683E-04 -0.15486E-06 200 0.515E-03 0.254E-03
DAV: 8 -0.112289168891E+03 -0.21915E-04 -0.86092E-07 192 0.395E-03 0.913E-04
DAV: 9 -0.112289186015E+03 -0.17125E-04 -0.28270E-07 200 0.236E-03 0.631E-04
DAV: 10 -0.112289194484E+03 -0.84688E-05 -0.13985E-07 200 0.180E-03
591 F= -.11228919E+03 E0= -.11229113E+03 d E =-.374812E-03 mag= 2.0000
trial-energy change: -0.000375 1 .order -0.000347 -0.000603 -0.000091
step: 0.2889(harm= 0.2889) dis= 0.00702 next Energy= -112.289175 (dE=-0.355E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288730603E+03 0.45541E-03 -0.13584E-02 232 0.461E-01 0.277E-02
DAV: 2 -0.112289007526E+03 -0.27692E-03 -0.26101E-04 224 0.569E-02 0.167E-02
DAV: 3 -0.112289150132E+03 -0.14261E-03 -0.58356E-06 184 0.110E-02 0.969E-03
DAV: 4 -0.112289030020E+03 0.12011E-03 -0.61841E-06 176 0.110E-02 0.227E-03
DAV: 5 -0.112289195939E+03 -0.16592E-03 -0.17222E-06 184 0.575E-03 0.158E-03
DAV: 6 -0.112289194856E+03 0.10828E-05 -0.27999E-07 176 0.237E-03
592 F= -.11228919E+03 E0= -.11229113E+03 d E =-.375185E-03 mag= 2.0000
curvature: -6.02 expect dE=-0.926E-02 dE for cont linesearch -0.884E-07
trial: gam= 0.58727 g(F)= 0.154E-02 g(S)= 0.000E+00 ort =-0.388E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.369E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112287591757E+03 0.16042E-02 -0.14143E-01 208 0.148E+00 0.880E-02
DAV: 2 -0.112288729346E+03 -0.11376E-02 -0.26138E-03 224 0.178E-01 0.561E-02
DAV: 3 -0.112289178483E+03 -0.44914E-03 -0.75103E-05 232 0.361E-02 0.302E-02
DAV: 4 -0.112288952707E+03 0.22578E-03 -0.48470E-05 232 0.286E-02 0.827E-03
DAV: 5 -0.112289457296E+03 -0.50459E-03 -0.77255E-06 184 0.128E-02 0.488E-03
DAV: 6 -0.112289452082E+03 0.52141E-05 -0.32860E-06 176 0.792E-03
593 F= -.11228945E+03 E0= -.11229138E+03 d E =-.257226E-03 mag= 2.0000
trial-energy change: -0.000257 1 .order -0.000314 -0.000385 -0.000244
step: 0.6948(harm= 0.6948) dis= 0.01020 next Energy= -112.289721 (dE=-0.526E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285997979E+03 0.34593E-02 -0.42584E-01 208 0.256E+00 0.153E-01
DAV: 2 -0.112288235567E+03 -0.22376E-02 -0.78765E-03 224 0.308E-01 0.973E-02
DAV: 3 -0.112289031891E+03 -0.79632E-03 -0.22553E-04 224 0.624E-02 0.524E-02
DAV: 4 -0.112288665130E+03 0.36676E-03 -0.14529E-04 240 0.492E-02 0.144E-02
DAV: 5 -0.112289561838E+03 -0.89671E-03 -0.23197E-05 208 0.211E-02 0.850E-03
DAV: 6 -0.112289567702E+03 -0.58645E-05 -0.81746E-06 188 0.123E-02
594 F= -.11228957E+03 E0= -.11229150E+03 d E =-.372846E-03 mag= 2.0000
curvature: -8.45 expect dE=-0.128E-01 dE for cont linesearch -0.808E-08
trial: gam= 0.96522 g(F)= 0.151E-02 g(S)= 0.000E+00 ort =-0.594E-05 (trialstep = 0.342E+00)
search vector abs. value= 0.358E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112287394534E+03 0.21673E-02 -0.26291E-01 208 0.203E+00 0.120E-01
DAV: 2 -0.112288959411E+03 -0.15649E-02 -0.49558E-03 224 0.245E-01 0.755E-02
DAV: 3 -0.112289556135E+03 -0.59672E-03 -0.13906E-04 228 0.487E-02 0.421E-02
DAV: 4 -0.112289247285E+03 0.30885E-03 -0.88313E-05 224 0.389E-02 0.115E-02
DAV: 5 -0.112289897408E+03 -0.65012E-03 -0.15976E-05 208 0.171E-02 0.636E-03
DAV: 6 -0.112289898680E+03 -0.12730E-05 -0.42187E-06 184 0.858E-03
595 F= -.11228990E+03 E0= -.11229183E+03 d E =-.330978E-03 mag= 2.0000
trial-energy change: -0.000331 1 .order -0.000317 -0.000516 -0.000118
step: 0.4438(harm= 0.4438) dis= 0.00648 next Energy= -112.289902 (dE=-0.334E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289343012E+03 0.55440E-03 -0.23190E-02 224 0.602E-01 0.358E-02
DAV: 2 -0.112289714462E+03 -0.37145E-03 -0.43805E-04 224 0.730E-02 0.223E-02
DAV: 3 -0.112289870575E+03 -0.15611E-03 -0.10679E-05 176 0.147E-02 0.125E-02
DAV: 4 -0.112289777431E+03 0.93143E-04 -0.97996E-06 176 0.132E-02 0.340E-03
DAV: 5 -0.112289964677E+03 -0.18725E-03 -0.23790E-06 208 0.670E-03 0.205E-03
DAV: 6 -0.112289955915E+03 0.87613E-05 -0.53198E-07 176 0.347E-03
596 F= -.11228996E+03 E0= -.11229189E+03 d E =-.388213E-03 mag= 2.0000
curvature: -5.28 expect dE=-0.974E-02 dE for cont linesearch -0.446E-06
trial: gam= 1.30698 g(F)= 0.185E-02 g(S)= 0.000E+00 ort =-0.550E-04 (trialstep = 0.206E+00)
search vector abs. value= 0.629E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288381364E+03 0.15833E-02 -0.18004E-01 208 0.169E+00 0.101E-01
DAV: 2 -0.112289508716E+03 -0.11274E-02 -0.33745E-03 216 0.205E-01 0.607E-02
DAV: 3 -0.112289981750E+03 -0.47303E-03 -0.92594E-05 232 0.390E-02 0.348E-02
DAV: 4 -0.112289688438E+03 0.29331E-03 -0.54819E-05 224 0.315E-02 0.872E-03
DAV: 5 -0.112290178348E+03 -0.48991E-03 -0.11202E-05 192 0.142E-02 0.484E-03
DAV: 6 -0.112290201455E+03 -0.23107E-04 -0.17465E-06 176 0.537E-03 0.239E-03
DAV: 7 -0.112290211518E+03 -0.10063E-04 -0.44090E-07 200 0.269E-03 0.114E-03
DAV: 8 -0.112290222842E+03 -0.11324E-04 -0.19835E-07 176 0.183E-03 0.459E-04
DAV: 9 -0.112290230512E+03 -0.76699E-05 -0.65937E-08 224 0.104E-03
597 F= -.11229023E+03 E0= -.11229216E+03 d E =-.274596E-03 mag= 2.0000
trial-energy change: -0.000275 1 .order -0.000284 -0.000366 -0.000202
step: 0.4595(harm= 0.4595) dis= 0.00885 next Energy= -112.290363 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112287986085E+03 0.22368E-02 -0.27045E-01 208 0.207E+00 0.124E-01
DAV: 2 -0.112289438295E+03 -0.14522E-02 -0.50616E-03 224 0.251E-01 0.745E-02
DAV: 3 -0.112290027562E+03 -0.58927E-03 -0.13891E-04 240 0.477E-02 0.427E-02
DAV: 4 -0.112289661848E+03 0.36571E-03 -0.83440E-05 224 0.388E-02 0.107E-02
DAV: 5 -0.112290271529E+03 -0.60968E-03 -0.16940E-05 192 0.173E-02 0.596E-03
DAV: 6 -0.112290300918E+03 -0.29389E-04 -0.27326E-06 168 0.664E-03 0.295E-03
DAV: 7 -0.112290316665E+03 -0.15747E-04 -0.63561E-07 184 0.328E-03 0.144E-03
DAV: 8 -0.112290328241E+03 -0.11576E-04 -0.31057E-07 184 0.230E-03 0.581E-04
DAV: 9 -0.112290339234E+03 -0.10994E-04 -0.94998E-08 224 0.128E-03 0.352E-04
DAV: 10 -0.112290343135E+03 -0.39008E-05 -0.54189E-08 208 0.105E-03
598 F= -.11229034E+03 E0= -.11229228E+03 d E =-.387220E-03 mag= 2.0000
curvature: -8.15 expect dE=-0.116E-01 dE for cont linesearch -0.142E-05
trial: gam= 0.61188 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.257E+00)
search vector abs. value= 0.251E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289359968E+03 0.97927E-03 -0.11760E-01 224 0.137E+00 0.828E-02
DAV: 2 -0.112290124338E+03 -0.76437E-03 -0.22690E-03 224 0.169E-01 0.491E-02
DAV: 3 -0.112290464609E+03 -0.34027E-03 -0.63796E-05 232 0.323E-02 0.286E-02
DAV: 4 -0.112290231211E+03 0.23340E-03 -0.35710E-05 224 0.257E-02 0.680E-03
DAV: 5 -0.112290560427E+03 -0.32922E-03 -0.76535E-06 176 0.120E-02 0.389E-03
DAV: 6 -0.112290593365E+03 -0.32938E-04 -0.13095E-06 184 0.485E-03 0.201E-03
DAV: 7 -0.112290587964E+03 0.54017E-05 -0.37262E-07 176 0.242E-03
599 F= -.11229059E+03 E0= -.11229252E+03 d E =-.244829E-03 mag= 2.0000
trial-energy change: -0.000245 1 .order -0.000278 -0.000382 -0.000173
step: 0.4702(harm= 0.4702) dis= 0.00544 next Energy= -112.290692 (dE=-0.349E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289653237E+03 0.94013E-03 -0.80841E-02 216 0.113E+00 0.687E-02
DAV: 2 -0.112290268924E+03 -0.61569E-03 -0.15613E-03 224 0.140E-01 0.407E-02
DAV: 3 -0.112290548486E+03 -0.27956E-03 -0.43692E-05 224 0.268E-02 0.237E-02
DAV: 4 -0.112290351671E+03 0.19682E-03 -0.24568E-05 224 0.214E-02 0.566E-03
DAV: 5 -0.112290627719E+03 -0.27605E-03 -0.53465E-06 168 0.102E-02 0.324E-03
DAV: 6 -0.112290653703E+03 -0.25984E-04 -0.92553E-07 176 0.411E-03 0.167E-03
DAV: 7 -0.112290648634E+03 0.50687E-05 -0.26667E-07 176 0.204E-03
600 F= -.11229065E+03 E0= -.11229258E+03 d E =-.305499E-03 mag= 2.0000
curvature: -3.97 expect dE=-0.562E-02 dE for cont linesearch -0.147E-07
trial: gam= 1.03038 g(F)= 0.141E-02 g(S)= 0.000E+00 ort = 0.965E-05 (trialstep = 0.268E+00)
search vector abs. value= 0.281E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289479381E+03 0.11743E-02 -0.13965E-01 208 0.149E+00 0.891E-02
DAV: 2 -0.112290344068E+03 -0.86469E-03 -0.26935E-03 224 0.183E-01 0.540E-02
DAV: 3 -0.112290719441E+03 -0.37537E-03 -0.85041E-05 224 0.368E-02 0.314E-02
DAV: 4 -0.112290479152E+03 0.24029E-03 -0.41662E-05 224 0.282E-02 0.778E-03
DAV: 5 -0.112290809550E+03 -0.33040E-03 -0.92680E-06 188 0.128E-02 0.460E-03
DAV: 6 -0.112290871108E+03 -0.61559E-04 -0.14282E-06 184 0.534E-03 0.231E-03
DAV: 7 -0.112290858529E+03 0.12579E-04 -0.58497E-07 184 0.307E-03 0.105E-03
DAV: 8 -0.112290876502E+03 -0.17973E-04 -0.17100E-07 184 0.176E-03 0.571E-04
DAV: 9 -0.112290879893E+03 -0.33905E-05 -0.88187E-08 208 0.129E-03
601 F= -.11229088E+03 E0= -.11229281E+03 d E =-.231258E-03 mag= 2.0000
trial-energy change: -0.000231 1 .order -0.000241 -0.000382 -0.000100
step: 0.3624(harm= 0.3624) dis= 0.00434 next Energy= -112.290907 (dE=-0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290494082E+03 0.38242E-03 -0.17395E-02 224 0.524E-01 0.314E-02
DAV: 2 -0.112290736090E+03 -0.24201E-03 -0.33530E-04 224 0.646E-02 0.191E-02
DAV: 3 -0.112290856845E+03 -0.12075E-03 -0.94001E-06 176 0.132E-02 0.111E-02
DAV: 4 -0.112290766232E+03 0.90614E-04 -0.73119E-06 184 0.116E-02 0.267E-03
DAV: 5 -0.112290884788E+03 -0.11856E-03 -0.19299E-06 168 0.596E-03 0.175E-03
DAV: 6 -0.112290892282E+03 -0.74941E-05 -0.31984E-07 176 0.256E-03
602 F= -.11229089E+03 E0= -.11229282E+03 d E =-.243648E-03 mag= 2.0000
curvature: -3.57 expect dE=-0.409E-02 dE for cont linesearch -0.339E-07
trial: gam= 0.79918 g(F)= 0.115E-02 g(S)= 0.000E+00 ort = 0.163E-04 (trialstep = 0.287E+00)
search vector abs. value= 0.191E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289796451E+03 0.10883E-02 -0.10285E-01 208 0.127E+00 0.757E-02
DAV: 2 -0.112290610913E+03 -0.81446E-03 -0.19945E-03 224 0.156E-01 0.468E-02
DAV: 3 -0.112290967629E+03 -0.35672E-03 -0.64202E-05 232 0.318E-02 0.268E-02
DAV: 4 -0.112290742588E+03 0.22504E-03 -0.35307E-05 232 0.265E-02 0.719E-03
DAV: 5 -0.112291085659E+03 -0.34307E-03 -0.68047E-06 172 0.114E-02 0.442E-03
DAV: 6 -0.112291111446E+03 -0.25787E-04 -0.18454E-06 192 0.608E-03 0.215E-03
DAV: 7 -0.112291112159E+03 -0.71264E-06 -0.74451E-07 176 0.340E-03
603 F= -.11229111E+03 E0= -.11229304E+03 d E =-.219877E-03 mag= 2.0000
trial-energy change: -0.000220 1 .order -0.000259 -0.000332 -0.000187
step: 0.6538(harm= 0.6538) dis= 0.00645 next Energy= -112.291271 (dE=-0.379E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289427783E+03 0.16837E-02 -0.16837E-01 208 0.163E+00 0.969E-02
DAV: 2 -0.112290522354E+03 -0.10946E-02 -0.32597E-03 220 0.200E-01 0.599E-02
DAV: 3 -0.112290986280E+03 -0.46393E-03 -0.10410E-04 220 0.405E-02 0.343E-02
DAV: 4 -0.112290696158E+03 0.29012E-03 -0.56856E-05 224 0.337E-02 0.908E-03
DAV: 5 -0.112291149532E+03 -0.45337E-03 -0.11729E-05 192 0.146E-02 0.568E-03
DAV: 6 -0.112291190305E+03 -0.40773E-04 -0.24894E-06 192 0.705E-03 0.279E-03
DAV: 7 -0.112291190305E+03 -0.51887E-09 -0.11513E-06 184 0.424E-03
604 F= -.11229119E+03 E0= -.11229312E+03 d E =-.298023E-03 mag= 2.0000
curvature: -5.39 expect dE=-0.653E-02 dE for cont linesearch -0.700E-06
trial: gam= 1.11599 g(F)= 0.121E-02 g(S)= 0.000E+00 ort =-0.498E-04 (trialstep = 0.276E+00)
search vector abs. value= 0.249E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289630528E+03 0.15598E-02 -0.13118E-01 216 0.144E+00 0.851E-02
DAV: 2 -0.112290711960E+03 -0.10814E-02 -0.25128E-03 220 0.176E-01 0.524E-02
DAV: 3 -0.112291197280E+03 -0.48532E-03 -0.66986E-05 232 0.334E-02 0.306E-02
DAV: 4 -0.112290847341E+03 0.34994E-03 -0.51081E-05 224 0.313E-02 0.805E-03
DAV: 5 -0.112291372592E+03 -0.52525E-03 -0.10591E-05 192 0.142E-02 0.504E-03
DAV: 6 -0.112291378295E+03 -0.57032E-05 -0.22577E-06 184 0.654E-03
605 F= -.11229138E+03 E0= -.11229331E+03 d E =-.187990E-03 mag= 2.0000
trial-energy change: -0.000188 1 .order -0.000207 -0.000320 -0.000094
step: 0.3912(harm= 0.3912) dis= 0.00434 next Energy= -112.291416 (dE=-0.226E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290755077E+03 0.61751E-03 -0.22620E-02 232 0.598E-01 0.355E-02
DAV: 2 -0.112291157501E+03 -0.40242E-03 -0.43693E-04 220 0.736E-02 0.218E-02
DAV: 3 -0.112291348286E+03 -0.19078E-03 -0.10199E-05 176 0.142E-02 0.127E-02
DAV: 4 -0.112291206728E+03 0.14156E-03 -0.10393E-05 176 0.143E-02 0.331E-03
DAV: 5 -0.112291410237E+03 -0.20351E-03 -0.28093E-06 192 0.734E-03 0.218E-03
DAV: 6 -0.112291408119E+03 0.21183E-05 -0.43151E-07 184 0.299E-03
606 F= -.11229141E+03 E0= -.11229334E+03 d E =-.217814E-03 mag= 2.0000
curvature: -4.21 expect dE=-0.546E-02 dE for cont linesearch -0.116E-06
trial: gam= 0.99769 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.262E-04 (trialstep = 0.286E+00)
search vector abs. value= 0.260E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289437142E+03 0.19731E-02 -0.14806E-01 208 0.153E+00 0.917E-02
DAV: 2 -0.112290790780E+03 -0.13536E-02 -0.28232E-03 216 0.189E-01 0.553E-02
DAV: 3 -0.112291415544E+03 -0.62476E-03 -0.69947E-05 232 0.363E-02 0.324E-02
DAV: 4 -0.112290957296E+03 0.45825E-03 -0.61954E-05 224 0.345E-02 0.901E-03
DAV: 5 -0.112291629650E+03 -0.67235E-03 -0.12741E-05 192 0.158E-02 0.557E-03
DAV: 6 -0.112291617312E+03 0.12339E-04 -0.33051E-06 176 0.773E-03 0.258E-03
DAV: 7 -0.112291639016E+03 -0.21704E-04 -0.76477E-07 184 0.357E-03 0.135E-03
DAV: 8 -0.112291638575E+03 0.44048E-06 -0.27172E-07 184 0.240E-03
607 F= -.11229164E+03 E0= -.11229357E+03 d E =-.230456E-03 mag= 2.0000
trial-energy change: -0.000230 1 .order -0.000265 -0.000364 -0.000167
step: 0.5280(harm= 0.5280) dis= 0.00599 next Energy= -112.291744 (dE=-0.336E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289893814E+03 0.17452E-02 -0.10540E-01 208 0.129E+00 0.772E-02
DAV: 2 -0.112291001756E+03 -0.11079E-02 -0.20046E-03 216 0.159E-01 0.466E-02
DAV: 3 -0.112291523500E+03 -0.52174E-03 -0.49428E-05 220 0.305E-02 0.273E-02
DAV: 4 -0.112291132872E+03 0.39063E-03 -0.44573E-05 224 0.294E-02 0.761E-03
DAV: 5 -0.112291694949E+03 -0.56208E-03 -0.90372E-06 176 0.137E-02 0.466E-03
DAV: 6 -0.112291682663E+03 0.12286E-04 -0.27261E-06 168 0.716E-03 0.218E-03
DAV: 7 -0.112291700296E+03 -0.17633E-04 -0.59426E-07 184 0.313E-03 0.118E-03
DAV: 8 -0.112291700091E+03 0.20493E-06 -0.21008E-07 184 0.220E-03
608 F= -.11229170E+03 E0= -.11229363E+03 d E =-.291972E-03 mag= 2.0000
curvature: -5.41 expect dE=-0.630E-02 dE for cont linesearch -0.100E-06
trial: gam= 0.93335 g(F)= 0.117E-02 g(S)= 0.000E+00 ort = 0.220E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.239E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289129465E+03 0.25708E-02 -0.16121E-01 208 0.159E+00 0.969E-02
DAV: 2 -0.112290848250E+03 -0.17188E-02 -0.29510E-03 224 0.192E-01 0.597E-02
DAV: 3 -0.112291603714E+03 -0.75546E-03 -0.81112E-05 224 0.372E-02 0.339E-02
DAV: 4 -0.112291108333E+03 0.49538E-03 -0.56923E-05 224 0.328E-02 0.892E-03
DAV: 5 -0.112291948982E+03 -0.84065E-03 -0.11596E-05 192 0.151E-02 0.537E-03
DAV: 6 -0.112291953759E+03 -0.47766E-05 -0.20148E-06 188 0.626E-03
609 F= -.11229195E+03 E0= -.11229389E+03 d E =-.253668E-03 mag= 2.0000
trial-energy change: -0.000254 1 .order -0.000306 -0.000397 -0.000215
step: 0.7290(harm= 0.7290) dis= 0.00821 next Energy= -112.292133 (dE=-0.432E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288638051E+03 0.33109E-02 -0.22389E-01 208 0.187E+00 0.115E-01
DAV: 2 -0.112290729337E+03 -0.20913E-02 -0.41131E-03 216 0.226E-01 0.704E-02
DAV: 3 -0.112291624519E+03 -0.89518E-03 -0.11218E-04 224 0.438E-02 0.399E-02
DAV: 4 -0.112291056046E+03 0.56847E-03 -0.78468E-05 224 0.384E-02 0.106E-02
DAV: 5 -0.112292054940E+03 -0.99889E-03 -0.15736E-05 192 0.174E-02 0.632E-03
DAV: 6 -0.112292056847E+03 -0.19074E-05 -0.28556E-06 192 0.746E-03
610 F= -.11229206E+03 E0= -.11229399E+03 d E =-.356756E-03 mag= 2.0000
curvature: -7.34 expect dE=-0.131E-01 dE for cont linesearch -0.200E-05
trial: gam= 1.54592 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.807E-04 (trialstep = 0.167E+00)
search vector abs. value= 0.591E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289884809E+03 0.21701E-02 -0.98322E-02 216 0.124E+00 0.744E-02
DAV: 2 -0.112291361571E+03 -0.14768E-02 -0.17644E-03 216 0.148E-01 0.469E-02
DAV: 3 -0.112291968568E+03 -0.60700E-03 -0.57547E-05 224 0.300E-02 0.259E-02
DAV: 4 -0.112291638013E+03 0.33055E-03 -0.30238E-05 224 0.236E-02 0.686E-03
DAV: 5 -0.112292262126E+03 -0.62411E-03 -0.59594E-06 168 0.109E-02 0.388E-03
DAV: 6 -0.112292311886E+03 -0.49759E-04 -0.12840E-06 184 0.515E-03 0.183E-03
DAV: 7 -0.112292317437E+03 -0.55515E-05 -0.48718E-07 184 0.274E-03
611 F= -.11229232E+03 E0= -.11229425E+03 d E =-.260590E-03 mag= 2.0000
trial-energy change: -0.000261 1 .order -0.000247 -0.000318 -0.000176
step: 0.3740(harm= 0.3740) dis= 0.00656 next Energy= -112.292413 (dE=-0.356E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289341018E+03 0.29709E-02 -0.15059E-01 208 0.153E+00 0.918E-02
DAV: 2 -0.112291187452E+03 -0.18464E-02 -0.26886E-03 224 0.183E-01 0.581E-02
DAV: 3 -0.112291944766E+03 -0.75731E-03 -0.89666E-05 232 0.371E-02 0.320E-02
DAV: 4 -0.112291528294E+03 0.41647E-03 -0.46244E-05 232 0.290E-02 0.831E-03
DAV: 5 -0.112292306654E+03 -0.77836E-03 -0.92684E-06 180 0.130E-02 0.481E-03
DAV: 6 -0.112292392343E+03 -0.85689E-04 -0.15269E-06 176 0.561E-03 0.231E-03
DAV: 7 -0.112292393852E+03 -0.15089E-05 -0.67830E-07 184 0.325E-03
612 F= -.11229239E+03 E0= -.11229433E+03 d E =-.337005E-03 mag= 2.0000
curvature: -5.80 expect dE=-0.885E-02 dE for cont linesearch -0.396E-06
trial: gam= 0.92569 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.636E-04 (trialstep = 0.208E+00)
search vector abs. value= 0.521E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289445120E+03 0.29472E-02 -0.13754E-01 208 0.146E+00 0.875E-02
DAV: 2 -0.112291371815E+03 -0.19267E-02 -0.24528E-03 216 0.176E-01 0.545E-02
DAV: 3 -0.112292182682E+03 -0.81087E-03 -0.78325E-05 220 0.351E-02 0.300E-02
DAV: 4 -0.112291725808E+03 0.45687E-03 -0.40765E-05 224 0.273E-02 0.746E-03
DAV: 5 -0.112292578747E+03 -0.85294E-03 -0.87731E-06 184 0.128E-02 0.427E-03
DAV: 6 -0.112292634661E+03 -0.55914E-04 -0.13311E-06 184 0.520E-03 0.217E-03
DAV: 7 -0.112292643820E+03 -0.91585E-05 -0.54342E-07 184 0.298E-03
613 F= -.11229264E+03 E0= -.11229458E+03 d E =-.249968E-03 mag= 2.0000
trial-energy change: -0.000250 1 .order -0.000257 -0.000306 -0.000208
step: 0.6491(harm= 0.6491) dis= 0.01034 next Energy= -112.292870 (dE=-0.476E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285536139E+03 0.70985E-02 -0.61429E-01 208 0.308E+00 0.185E-01
DAV: 2 -0.112289953104E+03 -0.44170E-02 -0.10973E-02 224 0.371E-01 0.115E-01
DAV: 3 -0.112291707734E+03 -0.17546E-02 -0.35029E-04 232 0.738E-02 0.636E-02
DAV: 4 -0.112290774101E+03 0.93363E-03 -0.18330E-04 224 0.576E-02 0.159E-02
DAV: 5 -0.112292603965E+03 -0.18299E-02 -0.38682E-05 216 0.252E-02 0.923E-03
DAV: 6 -0.112292734427E+03 -0.13046E-03 -0.51798E-06 192 0.102E-02 0.464E-03
DAV: 7 -0.112292779935E+03 -0.45508E-04 -0.18714E-06 176 0.569E-03 0.214E-03
DAV: 8 -0.112292796457E+03 -0.16521E-04 -0.60874E-07 192 0.363E-03 0.102E-03
DAV: 9 -0.112292860933E+03 -0.64476E-04 -0.33950E-07 192 0.259E-03 0.481E-04
DAV: 10 -0.112292866264E+03 -0.53316E-05 -0.10132E-07 192 0.125E-03
614 F= -.11229287E+03 E0= -.11229480E+03 d E =-.472412E-03 mag= 2.0000
curvature: -11.51 expect dE=-0.210E-01 dE for cont linesearch -0.160E-06
trial: gam= 1.03753 g(F)= 0.182E-02 g(S)= 0.000E+00 ort =-0.269E-04 (trialstep = 0.267E+00)
search vector abs. value= 0.578E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288350973E+03 0.45100E-02 -0.25419E-01 208 0.200E+00 0.123E-01
DAV: 2 -0.112291243480E+03 -0.28925E-02 -0.48394E-03 224 0.246E-01 0.736E-02
DAV: 3 -0.112292553608E+03 -0.13101E-02 -0.13349E-04 236 0.474E-02 0.422E-02
DAV: 4 -0.112291700244E+03 0.85336E-03 -0.86617E-05 224 0.392E-02 0.112E-02
DAV: 5 -0.112293042477E+03 -0.13422E-02 -0.17552E-05 200 0.186E-02 0.642E-03
DAV: 6 -0.112293093051E+03 -0.50574E-04 -0.52965E-06 176 0.978E-03 0.308E-03
DAV: 7 -0.112293136591E+03 -0.43540E-04 -0.96859E-07 192 0.437E-03 0.183E-03
DAV: 8 -0.112293137745E+03 -0.11538E-05 -0.53050E-07 176 0.347E-03
615 F= -.11229314E+03 E0= -.11229507E+03 d E =-.271480E-03 mag= 2.0000
trial-energy change: -0.000271 1 .order -0.000329 -0.000480 -0.000178
step: 0.4248(harm= 0.4248) dis= 0.00698 next Energy= -112.293248 (dE=-0.382E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290507879E+03 0.26287E-02 -0.88653E-02 216 0.118E+00 0.724E-02
DAV: 2 -0.112292139070E+03 -0.16312E-02 -0.16895E-03 216 0.145E-01 0.435E-02
DAV: 3 -0.112292893787E+03 -0.75472E-03 -0.46329E-05 220 0.282E-02 0.249E-02
DAV: 4 -0.112292386373E+03 0.50741E-03 -0.30286E-05 216 0.236E-02 0.654E-03
DAV: 5 -0.112293163211E+03 -0.77684E-03 -0.63088E-06 168 0.118E-02 0.376E-03
DAV: 6 -0.112293188057E+03 -0.24846E-04 -0.22961E-06 184 0.664E-03 0.183E-03
DAV: 7 -0.112293205659E+03 -0.17602E-04 -0.45419E-07 184 0.287E-03 0.117E-03
DAV: 8 -0.112293208658E+03 -0.29993E-05 -0.21091E-07 192 0.230E-03
616 F= -.11229321E+03 E0= -.11229514E+03 d E =-.342394E-03 mag= 2.0000
curvature: -6.83 expect dE=-0.136E-01 dE for cont linesearch -0.243E-06
trial: gam= 1.05091 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.453E-04 (trialstep = 0.262E+00)
search vector abs. value= 0.659E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288140308E+03 0.50654E-02 -0.28065E-01 208 0.211E+00 0.130E-01
DAV: 2 -0.112291396955E+03 -0.32566E-02 -0.54249E-03 216 0.260E-01 0.773E-02
DAV: 3 -0.112292878924E+03 -0.14820E-02 -0.13576E-04 232 0.486E-02 0.444E-02
DAV: 4 -0.112291871792E+03 0.10071E-02 -0.96728E-05 224 0.418E-02 0.114E-02
DAV: 5 -0.112293440853E+03 -0.15691E-02 -0.19624E-05 200 0.199E-02 0.678E-03
DAV: 6 -0.112293473857E+03 -0.33005E-04 -0.62017E-06 192 0.105E-02 0.334E-03
DAV: 7 -0.112293528607E+03 -0.54749E-04 -0.10516E-06 192 0.455E-03 0.214E-03
DAV: 8 -0.112293526359E+03 0.22476E-05 -0.61328E-07 184 0.378E-03
617 F= -.11229353E+03 E0= -.11229546E+03 d E =-.317701E-03 mag= 2.0000
trial-energy change: -0.000318 1 .order -0.000373 -0.000535 -0.000210
step: 0.4314(harm= 0.4314) dis= 0.00741 next Energy= -112.293649 (dE=-0.441E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290239966E+03 0.32886E-02 -0.11775E-01 216 0.136E+00 0.843E-02
DAV: 2 -0.112292270475E+03 -0.20305E-02 -0.22783E-03 216 0.169E-01 0.501E-02
DAV: 3 -0.112293217404E+03 -0.94693E-03 -0.57181E-05 220 0.317E-02 0.288E-02
DAV: 4 -0.112292553807E+03 0.66360E-03 -0.41108E-05 232 0.274E-02 0.741E-03
DAV: 5 -0.112293557980E+03 -0.10042E-02 -0.81697E-06 176 0.136E-02 0.438E-03
DAV: 6 -0.112293572602E+03 -0.14622E-04 -0.32337E-06 176 0.769E-03 0.216E-03
DAV: 7 -0.112293605121E+03 -0.32518E-04 -0.56087E-07 192 0.324E-03 0.146E-03
DAV: 8 -0.112293604711E+03 0.40907E-06 -0.28669E-07 180 0.269E-03
618 F= -.11229360E+03 E0= -.11229554E+03 d E =-.396053E-03 mag= 2.0000
curvature: -6.96 expect dE=-0.824E-02 dE for cont linesearch -0.644E-08
trial: gam= 0.68664 g(F)= 0.118E-02 g(S)= 0.000E+00 ort =-0.781E-05 (trialstep = 0.296E+00)
search vector abs. value= 0.323E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289248118E+03 0.43570E-02 -0.17938E-01 208 0.168E+00 0.992E-02
DAV: 2 -0.112292017006E+03 -0.27689E-02 -0.32666E-03 224 0.202E-01 0.614E-02
DAV: 3 -0.112293236821E+03 -0.12198E-02 -0.87991E-05 224 0.394E-02 0.344E-02
DAV: 4 -0.112292457974E+03 0.77885E-03 -0.61670E-05 224 0.340E-02 0.868E-03
DAV: 5 -0.112293789337E+03 -0.13314E-02 -0.12397E-05 192 0.157E-02 0.556E-03
DAV: 6 -0.112293825291E+03 -0.35954E-04 -0.31525E-06 184 0.739E-03 0.281E-03
DAV: 7 -0.112293861062E+03 -0.35771E-04 -0.76658E-07 192 0.348E-03 0.155E-03
DAV: 8 -0.112293872348E+03 -0.11286E-04 -0.27792E-07 184 0.232E-03 0.586E-04
DAV: 9 -0.112293909668E+03 -0.37320E-04 -0.12741E-07 196 0.155E-03 0.291E-04
DAV: 10 -0.112293912588E+03 -0.29203E-05 -0.31351E-08 200 0.697E-04
619 F= -.11229391E+03 E0= -.11229585E+03 d E =-.307877E-03 mag= 2.0000
trial-energy change: -0.000308 1 .order -0.000291 -0.000349 -0.000233
step: 0.8924(harm= 0.8924) dis= 0.01030 next Energy= -112.294131 (dE=-0.526E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284093154E+03 0.98165E-02 -0.72965E-01 208 0.338E+00 0.200E-01
DAV: 2 -0.112290106642E+03 -0.60135E-02 -0.13306E-02 224 0.408E-01 0.124E-01
DAV: 3 -0.112292632785E+03 -0.25261E-02 -0.35813E-04 232 0.795E-02 0.696E-02
DAV: 4 -0.112291104337E+03 0.15284E-02 -0.25193E-04 224 0.682E-02 0.176E-02
DAV: 5 -0.112293840085E+03 -0.27357E-02 -0.50545E-05 224 0.300E-02 0.113E-02
DAV: 6 -0.112293907885E+03 -0.67800E-04 -0.11075E-05 200 0.136E-02 0.569E-03
DAV: 7 -0.112294028555E+03 -0.12067E-03 -0.20296E-06 196 0.604E-03 0.313E-03
DAV: 8 -0.112294035650E+03 -0.70946E-05 -0.10375E-06 180 0.441E-03
620 F= -.11229404E+03 E0= -.11229597E+03 d E =-.430938E-03 mag= 2.0000
curvature: -12.21 expect dE=-0.208E-01 dE for cont linesearch -0.576E-06
trial: gam= 1.38011 g(F)= 0.170E-02 g(S)= 0.000E+00 ort = 0.390E-04 (trialstep = 0.212E+00)
search vector abs. value= 0.633E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289378346E+03 0.46502E-02 -0.17917E-01 216 0.168E+00 0.979E-02
DAV: 2 -0.112292346373E+03 -0.29680E-02 -0.33875E-03 216 0.206E-01 0.619E-02
DAV: 3 -0.112293676702E+03 -0.13303E-02 -0.93131E-05 220 0.413E-02 0.349E-02
DAV: 4 -0.112292869073E+03 0.80763E-03 -0.64547E-05 228 0.353E-02 0.889E-03
DAV: 5 -0.112294212428E+03 -0.13434E-02 -0.13331E-05 184 0.160E-02 0.574E-03
DAV: 6 -0.112294304121E+03 -0.91693E-04 -0.29616E-06 184 0.753E-03 0.282E-03
DAV: 7 -0.112294326974E+03 -0.22853E-04 -0.90399E-07 184 0.375E-03 0.139E-03
DAV: 8 -0.112294350943E+03 -0.23969E-04 -0.25692E-07 192 0.243E-03 0.645E-04
DAV: 9 -0.112294383588E+03 -0.32645E-04 -0.15039E-07 192 0.171E-03 0.340E-04
DAV: 10 -0.112294388491E+03 -0.49029E-05 -0.40001E-08 192 0.800E-04
621 F= -.11229439E+03 E0= -.11229632E+03 d E =-.352841E-03 mag= 2.0000
trial-energy change: -0.000353 1 .order -0.000253 -0.000372 -0.000135
step: 0.2427(harm= 0.3324) dis= 0.00397 next Energy= -112.294399 (dE=-0.363E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293782275E+03 0.60131E-03 -0.38370E-03 232 0.246E-01 0.143E-02
DAV: 2 -0.112294171466E+03 -0.38919E-03 -0.72967E-05 232 0.305E-02 0.907E-03
DAV: 3 -0.112294347588E+03 -0.17612E-03 -0.17346E-06 184 0.661E-03 0.511E-03
DAV: 4 -0.112294218849E+03 0.12874E-03 -0.17812E-06 176 0.607E-03 0.129E-03
DAV: 5 -0.112294405341E+03 -0.18649E-03 -0.59716E-07 176 0.380E-03 0.879E-04
DAV: 6 -0.112294406123E+03 -0.78216E-06 -0.90894E-08 192 0.143E-03
622 F= -.11229441E+03 E0= -.11229634E+03 d E =-.370473E-03 mag= 2.0000
curvature: -2.68 expect dE=-0.194E-02 dE for cont linesearch -0.878E-05
ZBRENT: increasing intervall
opt : 0.3046 next Energy= -112.294423 (dE=-0.387E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293075581E+03 0.13298E-02 -0.15357E-02 224 0.493E-01 0.287E-02
DAV: 2 -0.112293897131E+03 -0.82155E-03 -0.29149E-04 216 0.605E-02 0.181E-02
DAV: 3 -0.112294259606E+03 -0.36247E-03 -0.72962E-06 184 0.126E-02 0.102E-02
DAV: 4 -0.112293999706E+03 0.25990E-03 -0.68272E-06 184 0.116E-02 0.252E-03
DAV: 5 -0.112294401674E+03 -0.40197E-03 -0.20594E-06 176 0.667E-03 0.176E-03
DAV: 6 -0.112294409313E+03 -0.76391E-05 -0.32595E-07 176 0.270E-03
623 F= -.11229441E+03 E0= -.11229634E+03 d E =-.373663E-03 mag= 2.0000
curvature: -5.17 expect dE=-0.536E-02 dE for cont linesearch -0.484E-06
trial: gam= 0.60915 g(F)= 0.104E-02 g(S)= 0.000E+00 ort = 0.769E-04 (trialstep = 0.230E+00)
search vector abs. value= 0.246E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290938679E+03 0.34630E-02 -0.78388E-02 208 0.112E+00 0.666E-02
DAV: 2 -0.112293124576E+03 -0.21859E-02 -0.15858E-03 224 0.141E-01 0.414E-02
DAV: 3 -0.112294124187E+03 -0.99961E-03 -0.45621E-05 240 0.287E-02 0.233E-02
DAV: 4 -0.112293561987E+03 0.56220E-03 -0.23649E-05 224 0.219E-02 0.567E-03
DAV: 5 -0.112294415216E+03 -0.85323E-03 -0.53330E-06 176 0.104E-02 0.337E-03
DAV: 6 -0.112294592039E+03 -0.17682E-03 -0.90392E-07 192 0.469E-03 0.183E-03
DAV: 7 -0.112294565690E+03 0.26349E-04 -0.30776E-07 176 0.240E-03 0.852E-04
DAV: 8 -0.112294606940E+03 -0.41250E-04 -0.11737E-07 192 0.172E-03 0.441E-04
DAV: 9 -0.112294629089E+03 -0.22149E-04 -0.57428E-08 208 0.119E-03 0.219E-04
DAV: 10 -0.112294629052E+03 0.36388E-07 -0.20020E-08 192 0.618E-04
624 F= -.11229463E+03 E0= -.11229656E+03 d E =-.219739E-03 mag= 2.0000
trial-energy change: -0.000220 1 .order -0.000208 -0.000250 -0.000167
step: 0.6942(harm= 0.6942) dis= 0.00743 next Energy= -112.294786 (dE=-0.377E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112286991045E+03 0.76380E-02 -0.31799E-01 208 0.225E+00 0.134E-01
DAV: 2 -0.112291599948E+03 -0.46089E-02 -0.64194E-03 224 0.283E-01 0.834E-02
DAV: 3 -0.112293669349E+03 -0.20694E-02 -0.18366E-04 240 0.572E-02 0.469E-02
DAV: 4 -0.112292562673E+03 0.11067E-02 -0.96650E-05 224 0.440E-02 0.114E-02
DAV: 5 -0.112294316718E+03 -0.17540E-02 -0.21667E-05 192 0.198E-02 0.695E-03
DAV: 6 -0.112294679999E+03 -0.36328E-03 -0.26495E-06 192 0.755E-03 0.374E-03
DAV: 7 -0.112294656495E+03 0.23504E-04 -0.10682E-06 184 0.442E-03 0.171E-03
DAV: 8 -0.112294726573E+03 -0.70078E-04 -0.41902E-07 192 0.306E-03 0.868E-04
DAV: 9 -0.112294777340E+03 -0.50767E-04 -0.18935E-07 208 0.206E-03 0.448E-04
DAV: 10 -0.112294779884E+03 -0.25437E-05 -0.72516E-08 200 0.119E-03
625 F= -.11229478E+03 E0= -.11229671E+03 d E =-.370570E-03 mag= 2.0000
curvature: -7.87 expect dE=-0.682E-02 dE for cont linesearch -0.312E-07
trial: gam= 0.87075 g(F)= 0.867E-03 g(S)= 0.000E+00 ort = 0.988E-05 (trialstep = 0.323E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289887422E+03 0.48899E-02 -0.12139E-01 216 0.137E+00 0.825E-02
DAV: 2 -0.112292870640E+03 -0.29832E-02 -0.22377E-03 220 0.168E-01 0.517E-02
DAV: 3 -0.112294216325E+03 -0.13457E-02 -0.70613E-05 240 0.345E-02 0.289E-02
DAV: 4 -0.112293467480E+03 0.74884E-03 -0.41988E-05 216 0.274E-02 0.802E-03
DAV: 5 -0.112294788552E+03 -0.13211E-02 -0.77485E-06 176 0.131E-02 0.456E-03
DAV: 6 -0.112294885058E+03 -0.96507E-04 -0.30154E-06 180 0.764E-03 0.216E-03
DAV: 7 -0.112294926756E+03 -0.41698E-04 -0.54573E-07 184 0.327E-03 0.135E-03
DAV: 8 -0.112294926244E+03 0.51234E-06 -0.23258E-07 184 0.246E-03
626 F= -.11229493E+03 E0= -.11229686E+03 d E =-.146360E-03 mag= 2.0000
trial-energy change: -0.000146 1 .order -0.000201 -0.000283 -0.000120
step: 0.5602(harm= 0.5602) dis= 0.00551 next Energy= -112.295025 (dE=-0.245E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291356840E+03 0.35699E-02 -0.65429E-02 208 0.101E+00 0.606E-02
DAV: 2 -0.112293519535E+03 -0.21627E-02 -0.12073E-03 224 0.123E-01 0.380E-02
DAV: 3 -0.112294496398E+03 -0.97686E-03 -0.37994E-05 224 0.255E-02 0.212E-02
DAV: 4 -0.112293942252E+03 0.55415E-03 -0.22435E-05 216 0.203E-02 0.576E-03
DAV: 5 -0.112294899452E+03 -0.95720E-03 -0.45243E-06 176 0.101E-02 0.333E-03
DAV: 6 -0.112294972017E+03 -0.72565E-04 -0.15820E-06 192 0.566E-03 0.160E-03
DAV: 7 -0.112294993655E+03 -0.21639E-04 -0.33560E-07 184 0.246E-03 0.100E-03
DAV: 8 -0.112294997692E+03 -0.40370E-05 -0.12175E-07 184 0.180E-03
627 F= -.11229500E+03 E0= -.11229693E+03 d E =-.217809E-03 mag= 2.0000
curvature: -6.25 expect dE=-0.747E-02 dE for cont linesearch -0.151E-05
trial: gam= 1.29953 g(F)= 0.119E-02 g(S)= 0.000E+00 ort = 0.687E-04 (trialstep = 0.211E+00)
search vector abs. value= 0.344E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290550794E+03 0.44429E-02 -0.91925E-02 208 0.119E+00 0.728E-02
DAV: 2 -0.112293282742E+03 -0.27319E-02 -0.17222E-03 224 0.147E-01 0.453E-02
DAV: 3 -0.112294597821E+03 -0.13151E-02 -0.54825E-05 232 0.316E-02 0.256E-02
DAV: 4 -0.112293871257E+03 0.72656E-03 -0.36437E-05 224 0.254E-02 0.791E-03
DAV: 5 -0.112295112615E+03 -0.12414E-02 -0.65166E-06 168 0.128E-02 0.440E-03
DAV: 6 -0.112295125359E+03 -0.12744E-04 -0.41282E-06 192 0.878E-03 0.211E-03
DAV: 7 -0.112295179783E+03 -0.54424E-04 -0.67476E-07 192 0.363E-03 0.146E-03
DAV: 8 -0.112295162652E+03 0.17131E-04 -0.29575E-07 188 0.268E-03 0.611E-04
DAV: 9 -0.112295215038E+03 -0.52386E-04 -0.11810E-07 184 0.156E-03 0.423E-04
DAV: 10 -0.112295219962E+03 -0.49239E-05 -0.23459E-08 208 0.708E-04
628 F= -.11229522E+03 E0= -.11229715E+03 d E =-.222270E-03 mag= 2.0000
trial-energy change: -0.000222 1 .order -0.000193 -0.000270 -0.000115
step: 0.3673(harm= 0.3673) dis= 0.00485 next Energy= -112.295233 (dE=-0.236E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291842858E+03 0.33722E-02 -0.50856E-02 216 0.886E-01 0.542E-02
DAV: 2 -0.112293852488E+03 -0.20096E-02 -0.95301E-04 224 0.110E-01 0.337E-02
DAV: 3 -0.112294819665E+03 -0.96718E-03 -0.30560E-05 232 0.239E-02 0.190E-02
DAV: 4 -0.112294270497E+03 0.54917E-03 -0.19073E-05 192 0.191E-02 0.561E-03
DAV: 5 -0.112295169901E+03 -0.89940E-03 -0.44820E-06 176 0.103E-02 0.321E-03
DAV: 6 -0.112295210906E+03 -0.41005E-04 -0.17762E-06 184 0.619E-03 0.147E-03
DAV: 7 -0.112295230694E+03 -0.19788E-04 -0.38798E-07 184 0.259E-03 0.100E-03
DAV: 8 -0.112295229058E+03 0.16365E-05 -0.10501E-07 184 0.166E-03
629 F= -.11229523E+03 E0= -.11229716E+03 d E =-.231366E-03 mag= 2.0000
curvature: -4.92 expect dE=-0.266E-02 dE for cont linesearch -0.239E-08
trial: gam= 0.58069 g(F)= 0.540E-03 g(S)= 0.000E+00 ort = 0.409E-05 (trialstep = 0.242E+00)
search vector abs. value= 0.121E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291874389E+03 0.33563E-02 -0.43206E-02 216 0.822E-01 0.507E-02
DAV: 2 -0.112293928737E+03 -0.20543E-02 -0.83495E-04 224 0.103E-01 0.306E-02
DAV: 3 -0.112294941583E+03 -0.10128E-02 -0.22491E-05 192 0.214E-02 0.176E-02
DAV: 4 -0.112294291247E+03 0.65034E-03 -0.18886E-05 200 0.188E-02 0.508E-03
DAV: 5 -0.112295316790E+03 -0.10255E-02 -0.41547E-06 176 0.101E-02 0.314E-03
DAV: 6 -0.112295307921E+03 0.88694E-05 -0.15813E-06 180 0.625E-03
630 F= -.11229531E+03 E0= -.11229724E+03 d E =-.788628E-04 mag= 2.0000
trial-energy change: -0.000079 1 .order -0.000112 -0.000131 -0.000092
step: 0.8093(harm= 0.8093) dis= 0.00657 next Energy= -112.295449 (dE=-0.220E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112286863262E+03 0.84535E-02 -0.23750E-01 208 0.193E+00 0.119E-01
DAV: 2 -0.112291860585E+03 -0.49973E-02 -0.45817E-03 216 0.240E-01 0.718E-02
DAV: 3 -0.112294317993E+03 -0.24574E-02 -0.12787E-04 232 0.491E-02 0.410E-02
DAV: 4 -0.112292898454E+03 0.14195E-02 -0.91936E-05 224 0.407E-02 0.124E-02
DAV: 5 -0.112295277245E+03 -0.23788E-02 -0.17147E-05 192 0.199E-02 0.715E-03
DAV: 6 -0.112295268025E+03 0.92197E-05 -0.97726E-06 200 0.136E-02
631 F= -.11229527E+03 E0= -.11229720E+03 d E =-.389672E-04 mag= 2.0000
curvature: -9.05 expect dE=-0.685E-02 dE for cont linesearch -0.360E-06
trial: gam= 1.26813 g(F)= 0.756E-03 g(S)= 0.000E+00 ort = 0.220E-04 (trialstep = 0.212E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291203751E+03 0.40735E-02 -0.59062E-02 208 0.962E-01 0.576E-02
DAV: 2 -0.112293768739E+03 -0.25650E-02 -0.11338E-03 216 0.119E-01 0.348E-02
DAV: 3 -0.112294953746E+03 -0.11850E-02 -0.28814E-05 212 0.227E-02 0.196E-02
DAV: 4 -0.112294270136E+03 0.68361E-03 -0.16558E-05 184 0.187E-02 0.502E-03
DAV: 5 -0.112295498615E+03 -0.12285E-02 -0.53467E-06 168 0.106E-02 0.292E-03
DAV: 6 -0.112295550962E+03 -0.52347E-04 -0.82611E-07 200 0.459E-03 0.177E-03
DAV: 7 -0.112295549532E+03 0.14303E-05 -0.49428E-07 176 0.324E-03
632 F= -.11229555E+03 E0= -.11229748E+03 d E =-.281507E-03 mag= 2.0000
trial-energy change: -0.000282 1 .order -0.000141 -0.000166 -0.000115
step: 0.6873(harm= 0.6873) dis= 0.00730 next Energy= -112.295538 (dE=-0.270E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285585344E+03 0.99656E-02 -0.29632E-01 208 0.216E+00 0.128E-01
DAV: 2 -0.112291460666E+03 -0.58753E-02 -0.56925E-03 216 0.268E-01 0.782E-02
DAV: 3 -0.112294222692E+03 -0.27620E-02 -0.14911E-04 240 0.506E-02 0.443E-02
DAV: 4 -0.112292644541E+03 0.15782E-02 -0.99942E-05 224 0.432E-02 0.120E-02
DAV: 5 -0.112295466433E+03 -0.28219E-02 -0.20790E-05 192 0.200E-02 0.716E-03
DAV: 6 -0.112295543529E+03 -0.77096E-04 -0.45941E-06 184 0.995E-03 0.373E-03
DAV: 7 -0.112295614485E+03 -0.70956E-04 -0.13432E-06 176 0.503E-03 0.211E-03
DAV: 8 -0.112295590122E+03 0.24363E-04 -0.48113E-07 184 0.324E-03 0.942E-04
DAV: 9 -0.112295725233E+03 -0.13511E-03 -0.27547E-07 200 0.259E-03 0.448E-04
DAV: 10 -0.112295724683E+03 0.55020E-06 -0.72646E-08 192 0.115E-03
633 F= -.11229572E+03 E0= -.11229766E+03 d E =-.456658E-03 mag= 2.0000
curvature: -8.91 expect dE=-0.151E-01 dE for cont linesearch -0.221E-07
trial: gam= 2.26106 g(F)= 0.170E-02 g(S)= 0.000E+00 ort = 0.710E-05 (trialstep = 0.591E-01)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293069973E+03 0.26553E-02 -0.23779E-02 224 0.609E-01 0.359E-02
DAV: 2 -0.112294699787E+03 -0.16298E-02 -0.45092E-04 224 0.755E-02 0.221E-02
DAV: 3 -0.112295452263E+03 -0.75248E-03 -0.10763E-05 176 0.150E-02 0.125E-02
DAV: 4 -0.112294967797E+03 0.48447E-03 -0.94345E-06 176 0.134E-02 0.330E-03
DAV: 5 -0.112295792662E+03 -0.82486E-03 -0.29709E-06 168 0.810E-03 0.196E-03
DAV: 6 -0.112295777125E+03 0.15536E-04 -0.41972E-07 184 0.304E-03 0.119E-03
DAV: 7 -0.112295801673E+03 -0.24548E-04 -0.27304E-07 176 0.237E-03 0.551E-04
DAV: 8 -0.112295802416E+03 -0.74342E-06 -0.78174E-08 184 0.139E-03
634 F= -.11229580E+03 E0= -.11229774E+03 d E =-.777331E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000078 1 .order -0.000095 -0.000101 -0.000089
step: 0.2364(harm= 0.4881) dis= 0.00574 next Energy= -112.296143 (dE=-0.418E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112287311976E+03 0.84897E-02 -0.21408E-01 208 0.183E+00 0.108E-01
DAV: 2 -0.112292360555E+03 -0.50486E-02 -0.40614E-03 224 0.226E-01 0.664E-02
DAV: 3 -0.112294716903E+03 -0.23563E-02 -0.10746E-04 232 0.433E-02 0.373E-02
DAV: 4 -0.112293443177E+03 0.12737E-02 -0.71076E-05 224 0.363E-02 0.103E-02
DAV: 5 -0.112295818316E+03 -0.23751E-02 -0.14814E-05 192 0.168E-02 0.594E-03
DAV: 6 -0.112295881061E+03 -0.62745E-04 -0.28904E-06 192 0.786E-03 0.317E-03
DAV: 7 -0.112295936993E+03 -0.55933E-04 -0.10751E-06 184 0.435E-03 0.166E-03
DAV: 8 -0.112295914882E+03 0.22111E-04 -0.32913E-07 176 0.263E-03 0.796E-04
DAV: 9 -0.112296029572E+03 -0.11469E-03 -0.18684E-07 208 0.214E-03 0.341E-04
DAV: 10 -0.112296030218E+03 -0.64582E-06 -0.47946E-08 200 0.945E-04
635 F= -.11229603E+03 E0= -.11229796E+03 d E =-.305535E-03 mag= 2.0000
curvature: -9.86 expect dE=-0.693E-02 dE for cont linesearch -0.769E-04
ZBRENT: increasing intervall
opt : 0.5911 next Energy= -112.296140 (dE=-0.415E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112277889382E+03 0.18140E-01 -0.85601E-01 208 0.366E+00 0.216E-01
DAV: 2 -0.112288496563E+03 -0.10607E-01 -0.16299E-02 224 0.452E-01 0.133E-01
DAV: 3 -0.112293347169E+03 -0.48506E-02 -0.42879E-04 240 0.866E-02 0.750E-02
DAV: 4 -0.112290829675E+03 0.25175E-02 -0.28897E-04 224 0.729E-02 0.209E-02
DAV: 5 -0.112295649965E+03 -0.48203E-02 -0.59767E-05 224 0.318E-02 0.122E-02
DAV: 6 -0.112295712763E+03 -0.62798E-04 -0.11289E-05 200 0.147E-02 0.640E-03
DAV: 7 -0.112295935386E+03 -0.22262E-03 -0.24999E-06 196 0.674E-03 0.344E-03
DAV: 8 -0.112295834248E+03 0.10114E-03 -0.13033E-06 176 0.525E-03 0.127E-03
DAV: 9 -0.112296106985E+03 -0.27274E-03 -0.59856E-07 208 0.389E-03 0.683E-04
DAV: 10 -0.112296111727E+03 -0.47417E-05 -0.16477E-07 200 0.182E-03
636 F= -.11229611E+03 E0= -.11229804E+03 d E =-.387044E-03 mag= 2.0000
curvature: -14.02 expect dE=-0.220E-01 dE for cont linesearch -0.154E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4944 next Energy= -112.296128 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291531036E+03 0.45759E-02 -0.63677E-02 224 0.997E-01 0.586E-02
DAV: 2 -0.112294185568E+03 -0.26545E-02 -0.12032E-03 224 0.123E-01 0.362E-02
DAV: 3 -0.112295466003E+03 -0.12804E-02 -0.31821E-05 232 0.239E-02 0.202E-02
DAV: 4 -0.112294758105E+03 0.70790E-03 -0.19916E-05 212 0.196E-02 0.536E-03
DAV: 5 -0.112296057190E+03 -0.12991E-02 -0.49537E-06 192 0.100E-02 0.308E-03
DAV: 6 -0.112296070473E+03 -0.13283E-04 -0.88302E-07 196 0.448E-03 0.180E-03
DAV: 7 -0.112296090937E+03 -0.20464E-04 -0.42372E-07 204 0.277E-03 0.860E-04
DAV: 8 -0.112296098637E+03 -0.77001E-05 -0.11294E-07 192 0.166E-03
637 F= -.11229610E+03 E0= -.11229803E+03 d E =-.373954E-03 mag= 2.0000
curvature: -15.01 expect dE=-0.157E-01 dE for cont linesearch -0.408E-07
trial: gam= 0.62622 g(F)= 0.105E-02 g(S)= 0.000E+00 ort = 0.169E-04 (trialstep = 0.146E+00)
search vector abs. value= 0.425E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291681256E+03 0.44097E-02 -0.54213E-02 224 0.917E-01 0.552E-02
DAV: 2 -0.112294360873E+03 -0.26796E-02 -0.10015E-03 224 0.112E-01 0.343E-02
DAV: 3 -0.112295549669E+03 -0.11888E-02 -0.25605E-05 200 0.218E-02 0.189E-02
DAV: 4 -0.112294930763E+03 0.61891E-03 -0.18939E-05 200 0.181E-02 0.526E-03
DAV: 5 -0.112296244103E+03 -0.13133E-02 -0.45244E-06 176 0.101E-02 0.280E-03
DAV: 6 -0.112296182474E+03 0.61629E-04 -0.87031E-07 192 0.428E-03 0.147E-03
DAV: 7 -0.112296251565E+03 -0.69092E-04 -0.27899E-07 192 0.226E-03 0.772E-04
DAV: 8 -0.112296237146E+03 0.14419E-04 -0.79617E-08 184 0.146E-03 0.365E-04
DAV: 9 -0.112296291826E+03 -0.54681E-04 -0.48262E-08 216 0.103E-03 0.171E-04
DAV: 10 -0.112296291288E+03 0.53820E-06 -0.91873E-09 208 0.403E-04
638 F= -.11229629E+03 E0= -.11229822E+03 d E =-.192651E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000193 1 .order -0.000142 -0.000155 -0.000129
step: 0.5846(harm= 0.8668) dis= 0.00916 next Energy= -112.296558 (dE=-0.459E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112282005830E+03 0.14286E-01 -0.48805E-01 208 0.275E+00 0.166E-01
DAV: 2 -0.112290370855E+03 -0.83650E-02 -0.90285E-03 224 0.335E-01 0.103E-01
DAV: 3 -0.112294065553E+03 -0.36947E-02 -0.23812E-04 232 0.643E-02 0.569E-02
DAV: 4 -0.112292337144E+03 0.17284E-02 -0.15656E-04 224 0.509E-02 0.162E-02
DAV: 5 -0.112296326458E+03 -0.39893E-02 -0.28816E-05 200 0.231E-02 0.858E-03
DAV: 6 -0.112296135451E+03 0.19101E-03 -0.64027E-06 192 0.107E-02 0.438E-03
DAV: 7 -0.112296416344E+03 -0.28089E-03 -0.14522E-06 188 0.525E-03 0.239E-03
DAV: 8 -0.112296291766E+03 0.12458E-03 -0.64202E-07 168 0.369E-03 0.833E-04
DAV: 9 -0.112296529853E+03 -0.23809E-03 -0.31368E-07 200 0.275E-03 0.440E-04
DAV: 10 -0.112296531003E+03 -0.11506E-05 -0.57416E-08 200 0.974E-04
639 F= -.11229653E+03 E0= -.11229846E+03 d E =-.432366E-03 mag= 2.0000
curvature: -14.72 expect dE=-0.136E-01 dE for cont linesearch -0.308E-04
ZBRENT: increasing intervall
opt : 1.4616 next Energy= -112.296282 (dE=-0.183E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112265673824E+03 0.30856E-01 -0.19521E+00 216 0.550E+00 0.333E-01
DAV: 2 -0.112283605279E+03 -0.17931E-01 -0.36318E-02 224 0.672E-01 0.206E-01
DAV: 3 -0.112291136994E+03 -0.75317E-02 -0.95413E-04 232 0.128E-01 0.115E-01
DAV: 4 -0.112287645773E+03 0.34912E-02 -0.63495E-04 224 0.102E-01 0.329E-02
DAV: 5 -0.112295791759E+03 -0.81460E-02 -0.11627E-04 224 0.442E-02 0.174E-02
DAV: 6 -0.112295268469E+03 0.52329E-03 -0.25686E-05 224 0.200E-02 0.899E-03
DAV: 7 -0.112296036596E+03 -0.76813E-03 -0.34663E-06 184 0.928E-03 0.510E-03
DAV: 8 -0.112295795580E+03 0.24102E-03 -0.31355E-06 168 0.756E-03 0.176E-03
DAV: 9 -0.112296281738E+03 -0.48616E-03 -0.98704E-07 192 0.494E-03 0.102E-03
DAV: 10 -0.112296293781E+03 -0.12043E-04 -0.24513E-07 192 0.233E-03 0.547E-04
DAV: 11 -0.112296320764E+03 -0.26983E-04 -0.20240E-07 200 0.162E-03 0.538E-04
DAV: 12 -0.112296326672E+03 -0.59080E-05 -0.57397E-08 216 0.923E-04
640 F= -.11229633E+03 E0= -.11229826E+03 d E =-.228035E-03 mag= 2.0000
curvature: 119.04 expect dE= 0.639E+00 dE for cont linesearch 0.167E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8288 next Energy= -112.296567 (dE=-0.469E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112275109365E+03 0.21211E-01 -0.10163E+00 208 0.397E+00 0.239E-01
DAV: 2 -0.112287420563E+03 -0.12311E-01 -0.18582E-02 232 0.481E-01 0.148E-01
DAV: 3 -0.112292711662E+03 -0.52911E-02 -0.49311E-04 244 0.912E-02 0.813E-02
DAV: 4 -0.112290265912E+03 0.24458E-02 -0.31475E-04 232 0.721E-02 0.220E-02
DAV: 5 -0.112296229705E+03 -0.59638E-02 -0.57215E-05 240 0.311E-02 0.120E-02
DAV: 6 -0.112295848580E+03 0.38112E-03 -0.10428E-05 200 0.134E-02 0.633E-03
DAV: 7 -0.112296386780E+03 -0.53820E-03 -0.25469E-06 200 0.755E-03 0.322E-03
DAV: 8 -0.112296252530E+03 0.13425E-03 -0.12024E-06 200 0.483E-03 0.110E-03
DAV: 9 -0.112296534227E+03 -0.28170E-03 -0.47515E-07 192 0.342E-03 0.607E-04
DAV: 10 -0.112296560666E+03 -0.26439E-04 -0.10802E-07 224 0.153E-03 0.368E-04
DAV: 11 -0.112296573329E+03 -0.12664E-04 -0.78164E-08 208 0.977E-04 0.244E-04
DAV: 12 -0.112296576179E+03 -0.28500E-05 -0.24356E-08 208 0.644E-04
641 F= -.11229658E+03 E0= -.11229851E+03 d E =-.477542E-03 mag= 2.0000
curvature: -2.59 expect dE=-0.421E-02 dE for cont linesearch -0.160E-07
trial: gam= 1.46454 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.162E-04 (trialstep = 0.129E+00)
search vector abs. value= 0.928E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290528673E+03 0.60447E-02 -0.97557E-02 216 0.124E+00 0.736E-02
DAV: 2 -0.112294136532E+03 -0.36079E-02 -0.18273E-03 224 0.152E-01 0.457E-02
DAV: 3 -0.112295838175E+03 -0.17016E-02 -0.48640E-05 240 0.294E-02 0.257E-02
DAV: 4 -0.112294888981E+03 0.94919E-03 -0.33022E-05 236 0.242E-02 0.703E-03
DAV: 5 -0.112296641430E+03 -0.17524E-02 -0.65325E-06 184 0.122E-02 0.383E-03
DAV: 6 -0.112296622494E+03 0.18937E-04 -0.16890E-06 192 0.593E-03 0.195E-03
DAV: 7 -0.112296708136E+03 -0.85642E-04 -0.42119E-07 184 0.276E-03 0.114E-03
DAV: 8 -0.112296679253E+03 0.28883E-04 -0.15469E-07 180 0.187E-03 0.458E-04
DAV: 9 -0.112296762791E+03 -0.83539E-04 -0.76617E-08 200 0.137E-03 0.202E-04
DAV: 10 -0.112296763472E+03 -0.68076E-06 -0.14860E-08 216 0.580E-04
642 F= -.11229676E+03 E0= -.11229870E+03 d E =-.187293E-03 mag= 2.0000
trial-energy change: -0.000187 1 .order -0.000179 -0.000213 -0.000145
step: 0.4033(harm= 0.4033) dis= 0.00940 next Energy= -112.296908 (dE=-0.332E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112283235361E+03 0.13527E-01 -0.43695E-01 208 0.262E+00 0.156E-01
DAV: 2 -0.112291126599E+03 -0.78912E-02 -0.81965E-03 224 0.322E-01 0.967E-02
DAV: 3 -0.112294810320E+03 -0.36837E-02 -0.21468E-04 232 0.615E-02 0.543E-02
DAV: 4 -0.112292879367E+03 0.19310E-02 -0.14873E-04 224 0.508E-02 0.152E-02
DAV: 5 -0.112296670011E+03 -0.37906E-02 -0.28792E-05 200 0.232E-02 0.841E-03
DAV: 6 -0.112296574943E+03 0.95068E-04 -0.59850E-06 192 0.110E-02 0.432E-03
DAV: 7 -0.112296799848E+03 -0.22490E-03 -0.16268E-06 180 0.541E-03 0.242E-03
DAV: 8 -0.112296681508E+03 0.11834E-03 -0.63985E-07 184 0.357E-03 0.939E-04
DAV: 9 -0.112296903558E+03 -0.22205E-03 -0.31665E-07 200 0.280E-03 0.430E-04
DAV: 10 -0.112296909512E+03 -0.59542E-05 -0.60951E-08 208 0.116E-03
643 F= -.11229691E+03 E0= -.11229884E+03 d E =-.333333E-03 mag= 2.0000
curvature: -11.36 expect dE=-0.173E-01 dE for cont linesearch -0.104E-05
trial: gam= 0.89951 g(F)= 0.152E-02 g(S)= 0.000E+00 ort = 0.923E-04 (trialstep = 0.184E+00)
search vector abs. value= 0.768E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288836642E+03 0.80669E-02 -0.17117E-01 216 0.164E+00 0.988E-02
DAV: 2 -0.112293654623E+03 -0.48180E-02 -0.33152E-03 224 0.206E-01 0.596E-02
DAV: 3 -0.112296061260E+03 -0.24066E-02 -0.82186E-05 224 0.388E-02 0.341E-02
DAV: 4 -0.112294611357E+03 0.14499E-02 -0.60998E-05 224 0.338E-02 0.966E-03
DAV: 5 -0.112297057926E+03 -0.24466E-02 -0.12694E-05 184 0.166E-02 0.554E-03
DAV: 6 -0.112297002466E+03 0.55459E-04 -0.32761E-06 184 0.852E-03 0.284E-03
DAV: 7 -0.112297094258E+03 -0.91791E-04 -0.90796E-07 184 0.395E-03 0.170E-03
DAV: 8 -0.112297045518E+03 0.48740E-04 -0.30209E-07 184 0.242E-03 0.720E-04
DAV: 9 -0.112297166860E+03 -0.12134E-03 -0.17340E-07 192 0.205E-03 0.336E-04
DAV: 10 -0.112297169777E+03 -0.29173E-05 -0.42475E-08 192 0.940E-04
644 F= -.11229717E+03 E0= -.11229910E+03 d E =-.260265E-03 mag= 2.0000
trial-energy change: -0.000260 1 .order -0.000248 -0.000296 -0.000200
step: 0.5725(harm= 0.5725) dis= 0.01211 next Energy= -112.297369 (dE=-0.459E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112279037036E+03 0.18130E-01 -0.76085E-01 208 0.346E+00 0.209E-01
DAV: 2 -0.112289699404E+03 -0.10662E-01 -0.14763E-02 216 0.434E-01 0.126E-01
DAV: 3 -0.112294865628E+03 -0.51662E-02 -0.36473E-04 232 0.813E-02 0.720E-02
DAV: 4 -0.112291867720E+03 0.29979E-02 -0.27110E-04 216 0.708E-02 0.206E-02
DAV: 5 -0.112297107738E+03 -0.52400E-02 -0.55481E-05 224 0.322E-02 0.119E-02
DAV: 6 -0.112296894732E+03 0.21301E-03 -0.13683E-05 192 0.167E-02 0.614E-03
DAV: 7 -0.112297209466E+03 -0.31473E-03 -0.24716E-06 200 0.674E-03 0.368E-03
DAV: 8 -0.112297054559E+03 0.15491E-03 -0.14805E-06 176 0.544E-03 0.125E-03
DAV: 9 -0.112297369095E+03 -0.31454E-03 -0.61600E-07 200 0.413E-03 0.702E-04
DAV: 10 -0.112297371364E+03 -0.22687E-05 -0.14846E-07 200 0.190E-03
645 F= -.11229737E+03 E0= -.11229930E+03 d E =-.461851E-03 mag= 2.0000
curvature: -13.70 expect dE=-0.140E-01 dE for cont linesearch -0.244E-06
trial: gam= 0.81693 g(F)= 0.103E-02 g(S)= 0.000E+00 ort =-0.370E-04 (trialstep = 0.262E+00)
search vector abs. value= 0.522E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112287619703E+03 0.97494E-02 -0.21351E-01 216 0.182E+00 0.108E-01
DAV: 2 -0.112293357193E+03 -0.57375E-02 -0.39940E-03 212 0.223E-01 0.673E-02
DAV: 3 -0.112295993241E+03 -0.26360E-02 -0.11932E-04 240 0.437E-02 0.372E-02
DAV: 4 -0.112294805965E+03 0.11873E-02 -0.59859E-05 224 0.318E-02 0.101E-02
DAV: 5 -0.112297307119E+03 -0.25012E-02 -0.11318E-05 184 0.153E-02 0.539E-03
DAV: 6 -0.112297345376E+03 -0.38257E-04 -0.29844E-06 184 0.807E-03 0.263E-03
DAV: 7 -0.112297506618E+03 -0.16124E-03 -0.73256E-07 184 0.376E-03 0.156E-03
DAV: 8 -0.112297457317E+03 0.49301E-04 -0.25427E-07 176 0.236E-03 0.665E-04
DAV: 9 -0.112297597640E+03 -0.14032E-03 -0.16552E-07 192 0.195E-03 0.342E-04
DAV: 10 -0.112297597136E+03 0.50387E-06 -0.32254E-08 200 0.776E-04
646 F= -.11229760E+03 E0= -.11229953E+03 d E =-.225773E-03 mag= 2.0000
trial-energy change: -0.000226 1 .order -0.000214 -0.000261 -0.000168
step: 0.7400(harm= 0.7400) dis= 0.01285 next Energy= -112.297739 (dE=-0.368E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112278932251E+03 0.18665E-01 -0.71168E-01 208 0.333E+00 0.198E-01
DAV: 2 -0.112289795171E+03 -0.10863E-01 -0.13334E-02 224 0.407E-01 0.123E-01
DAV: 3 -0.112294665264E+03 -0.48701E-02 -0.39784E-04 240 0.796E-02 0.680E-02
DAV: 4 -0.112292563036E+03 0.21022E-02 -0.20016E-04 224 0.578E-02 0.186E-02
DAV: 5 -0.112297202143E+03 -0.46391E-02 -0.37017E-05 208 0.261E-02 0.991E-03
DAV: 6 -0.112297155249E+03 0.46894E-04 -0.86468E-06 184 0.133E-02 0.487E-03
DAV: 7 -0.112297619815E+03 -0.46457E-03 -0.19501E-06 184 0.659E-03 0.286E-03
DAV: 8 -0.112297472140E+03 0.14767E-03 -0.83090E-07 184 0.419E-03 0.108E-03
DAV: 9 -0.112297767293E+03 -0.29515E-03 -0.44905E-07 192 0.336E-03 0.554E-04
DAV: 10 -0.112297776846E+03 -0.95533E-05 -0.77949E-08 200 0.127E-03
647 F= -.11229778E+03 E0= -.11229971E+03 d E =-.405483E-03 mag= 2.0000
curvature: -19.42 expect dE=-0.166E-01 dE for cont linesearch -0.248E-05
trial: gam= 0.54095 g(F)= 0.856E-03 g(S)= 0.000E+00 ort = 0.816E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290340617E+03 0.74267E-02 -0.12865E-01 216 0.142E+00 0.849E-02
DAV: 2 -0.112294733920E+03 -0.43933E-02 -0.25213E-03 224 0.176E-01 0.532E-02
DAV: 3 -0.112296745977E+03 -0.20121E-02 -0.89825E-05 232 0.378E-02 0.294E-02
DAV: 4 -0.112295796571E+03 0.94941E-03 -0.38473E-05 224 0.254E-02 0.777E-03
DAV: 5 -0.112297352741E+03 -0.15562E-02 -0.73102E-06 184 0.118E-02 0.448E-03
DAV: 6 -0.112297825721E+03 -0.47298E-03 -0.16947E-06 184 0.590E-03 0.207E-03
DAV: 7 -0.112297844890E+03 -0.19169E-04 -0.38607E-07 184 0.274E-03 0.110E-03
DAV: 8 -0.112297863324E+03 -0.18434E-04 -0.16435E-07 176 0.195E-03 0.466E-04
DAV: 9 -0.112297950374E+03 -0.87050E-04 -0.93474E-08 208 0.152E-03 0.246E-04
DAV: 10 -0.112297947222E+03 0.31521E-05 -0.20246E-08 192 0.596E-04
648 F= -.11229795E+03 E0= -.11229988E+03 d E =-.170376E-03 mag= 2.0000
trial-energy change: -0.000170 1 .order -0.000162 -0.000322 -0.000002
step: 0.3592(harm= 0.3592) dis= 0.00326 next Energy= -112.297938 (dE=-0.162E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297948820E+03 0.15546E-05 -0.29200E-06 200 0.688E-03 0.409E-04
DAV: 2 -0.112297961045E+03 -0.12225E-04 -0.17226E-07 200 0.186E-03 0.239E-04
DAV: 3 -0.112297963513E+03 -0.24681E-05 -0.25286E-08 192 0.651E-04
649 F= -.11229796E+03 E0= -.11229990E+03 d E =-.186667E-03 mag= 2.0000
curvature: -3.24 expect dE=-0.237E-02 dE for cont linesearch -0.212E-08
trial: gam= 0.97692 g(F)= 0.731E-03 g(S)= 0.000E+00 ort =-0.326E-05 (trialstep = 0.358E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290403707E+03 0.75573E-02 -0.13710E-01 208 0.147E+00 0.870E-02
DAV: 2 -0.112294885139E+03 -0.44814E-02 -0.26774E-03 224 0.183E-01 0.524E-02
DAV: 3 -0.112297100403E+03 -0.22153E-02 -0.75332E-05 232 0.363E-02 0.298E-02
DAV: 4 -0.112295850933E+03 0.12495E-02 -0.44645E-05 232 0.288E-02 0.770E-03
DAV: 5 -0.112297804481E+03 -0.19535E-02 -0.87316E-06 176 0.134E-02 0.475E-03
DAV: 6 -0.112298017278E+03 -0.21280E-03 -0.26043E-06 192 0.731E-03 0.242E-03
DAV: 7 -0.112298070466E+03 -0.53188E-04 -0.66113E-07 200 0.344E-03 0.142E-03
DAV: 8 -0.112298081837E+03 -0.11371E-04 -0.22726E-07 184 0.230E-03 0.572E-04
DAV: 9 -0.112298155864E+03 -0.74027E-04 -0.12447E-07 196 0.167E-03 0.302E-04
DAV: 10 -0.112298159638E+03 -0.37742E-05 -0.27965E-08 192 0.761E-04
650 F= -.11229816E+03 E0= -.11230009E+03 d E =-.196125E-03 mag= 2.0000
trial-energy change: -0.000196 1 .order -0.000200 -0.000260 -0.000139
step: 0.7689(harm= 0.7689) dis= 0.00655 next Energy= -112.298243 (dE=-0.280E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289270508E+03 0.88854E-02 -0.18088E-01 208 0.169E+00 0.100E-01
DAV: 2 -0.112294446812E+03 -0.51763E-02 -0.35348E-03 224 0.210E-01 0.602E-02
DAV: 3 -0.112297011202E+03 -0.25644E-02 -0.99086E-05 232 0.415E-02 0.342E-02
DAV: 4 -0.112295569617E+03 0.14416E-02 -0.59168E-05 224 0.331E-02 0.887E-03
DAV: 5 -0.112297832655E+03 -0.22630E-02 -0.11894E-05 184 0.152E-02 0.556E-03
DAV: 6 -0.112298079091E+03 -0.24644E-03 -0.30301E-06 184 0.778E-03 0.281E-03
DAV: 7 -0.112298139347E+03 -0.60256E-04 -0.82023E-07 200 0.382E-03 0.160E-03
DAV: 8 -0.112298148557E+03 -0.92102E-05 -0.29147E-07 184 0.252E-03
651 F= -.11229815E+03 E0= -.11230008E+03 d E =-.185044E-03 mag= 2.0000
curvature: -8.56 expect dE=-0.812E-02 dE for cont linesearch -0.126E-06
trial: gam= 1.13163 g(F)= 0.949E-03 g(S)= 0.000E+00 ort =-0.154E-04 (trialstep = 0.329E+00)
search vector abs. value= 0.217E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290038870E+03 0.81005E-02 -0.17588E-01 208 0.168E+00 0.996E-02
DAV: 2 -0.112294924880E+03 -0.48860E-02 -0.36526E-03 220 0.216E-01 0.576E-02
DAV: 3 -0.112297534884E+03 -0.26100E-02 -0.84291E-05 232 0.401E-02 0.340E-02
DAV: 4 -0.112295768626E+03 0.17663E-02 -0.69229E-05 224 0.385E-02 0.925E-03
DAV: 5 -0.112298265493E+03 -0.24969E-02 -0.15947E-05 192 0.177E-02 0.627E-03
DAV: 6 -0.112298245092E+03 0.20401E-04 -0.34806E-06 184 0.841E-03 0.337E-03
DAV: 7 -0.112298374713E+03 -0.12962E-03 -0.12313E-06 192 0.481E-03 0.183E-03
DAV: 8 -0.112298367844E+03 0.68695E-05 -0.46657E-07 192 0.294E-03
652 F= -.11229837E+03 E0= -.11230030E+03 d E =-.219286E-03 mag= 2.0000
trial-energy change: -0.000219 1 .order -0.000204 -0.000307 -0.000102
step: 0.4923(harm= 0.4923) dis= 0.00478 next Energy= -112.298378 (dE=-0.229E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294445830E+03 0.39289E-02 -0.43240E-02 224 0.835E-01 0.493E-02
DAV: 2 -0.112296825196E+03 -0.23794E-02 -0.89504E-04 216 0.107E-01 0.286E-02
DAV: 3 -0.112298072321E+03 -0.12471E-02 -0.20016E-05 192 0.203E-02 0.168E-02
DAV: 4 -0.112297187110E+03 0.88521E-03 -0.17737E-05 192 0.200E-02 0.423E-03
DAV: 5 -0.112298400882E+03 -0.12138E-02 -0.51249E-06 168 0.103E-02 0.293E-03
DAV: 6 -0.112298428176E+03 -0.27295E-04 -0.82595E-07 184 0.442E-03 0.181E-03
DAV: 7 -0.112298445720E+03 -0.17544E-04 -0.50991E-07 184 0.319E-03 0.867E-04
DAV: 8 -0.112298467068E+03 -0.21347E-04 -0.14528E-07 192 0.187E-03 0.493E-04
DAV: 9 -0.112298490459E+03 -0.23392E-04 -0.78049E-08 192 0.137E-03 0.237E-04
DAV: 10 -0.112298489572E+03 0.88763E-06 -0.28360E-08 192 0.790E-04
653 F= -.11229849E+03 E0= -.11230042E+03 d E =-.341014E-03 mag= 2.0000
curvature: -5.73 expect dE=-0.313E-02 dE for cont linesearch -0.764E-07
trial: gam= 0.51170 g(F)= 0.547E-03 g(S)= 0.000E+00 ort = 0.170E-04 (trialstep = 0.362E+00)
search vector abs. value= 0.624E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293697610E+03 0.47928E-02 -0.57053E-02 224 0.955E-01 0.562E-02
DAV: 2 -0.112296567659E+03 -0.28700E-02 -0.11805E-03 224 0.123E-01 0.349E-02
DAV: 3 -0.112298043362E+03 -0.14757E-02 -0.33967E-05 224 0.248E-02 0.203E-02
DAV: 4 -0.112297121967E+03 0.92140E-03 -0.21347E-05 216 0.205E-02 0.548E-03
DAV: 5 -0.112298342533E+03 -0.12206E-02 -0.46662E-06 176 0.982E-03 0.316E-03
DAV: 6 -0.112298546188E+03 -0.20365E-03 -0.11247E-06 192 0.495E-03 0.165E-03
DAV: 7 -0.112298552136E+03 -0.59476E-05 -0.25260E-07 176 0.212E-03
654 F= -.11229855E+03 E0= -.11230048E+03 d E =-.625638E-04 mag= 2.0000
trial-energy change: -0.000063 1 .order -0.000117 -0.000201 -0.000033
step: 0.4335(harm= 0.4335) dis= 0.00225 next Energy= -112.298610 (dE=-0.120E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297657913E+03 0.88828E-03 -0.22538E-03 224 0.190E-01 0.113E-02
DAV: 2 -0.112298237327E+03 -0.57941E-03 -0.47146E-05 240 0.249E-02 0.695E-03
DAV: 3 -0.112298508369E+03 -0.27104E-03 -0.12639E-06 176 0.577E-03 0.403E-03
DAV: 4 -0.112298315852E+03 0.19252E-03 -0.11954E-06 176 0.516E-03 0.114E-03
DAV: 5 -0.112298599388E+03 -0.28354E-03 -0.50037E-07 168 0.368E-03 0.714E-04
DAV: 6 -0.112298607198E+03 -0.78097E-05 -0.74369E-08 200 0.131E-03
655 F= -.11229861E+03 E0= -.11230054E+03 d E =-.117626E-03 mag= 2.0000
curvature: -2.43 expect dE=-0.158E-02 dE for cont linesearch -0.327E-08
trial: gam= 1.20826 g(F)= 0.650E-03 g(S)= 0.000E+00 ort = 0.289E-05 (trialstep = 0.240E+00)
search vector abs. value= 0.976E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294633640E+03 0.39657E-02 -0.33894E-02 224 0.732E-01 0.428E-02
DAV: 2 -0.112297038261E+03 -0.24046E-02 -0.65476E-04 224 0.910E-02 0.276E-02
DAV: 3 -0.112298162404E+03 -0.11241E-02 -0.19590E-05 192 0.196E-02 0.152E-02
DAV: 4 -0.112297619659E+03 0.54275E-03 -0.15565E-05 176 0.167E-02 0.463E-03
DAV: 5 -0.112298662351E+03 -0.10427E-02 -0.38758E-06 176 0.938E-03 0.279E-03
DAV: 6 -0.112298636418E+03 0.25933E-04 -0.97104E-07 184 0.484E-03 0.131E-03
DAV: 7 -0.112298710999E+03 -0.74581E-04 -0.31872E-07 184 0.243E-03 0.726E-04
DAV: 8 -0.112298699082E+03 0.11917E-04 -0.83830E-08 184 0.159E-03 0.417E-04
DAV: 9 -0.112298747730E+03 -0.48648E-04 -0.52324E-08 208 0.105E-03 0.248E-04
DAV: 10 -0.112298748063E+03 -0.33367E-06 -0.12866E-08 208 0.567E-04
656 F= -.11229875E+03 E0= -.11230068E+03 d E =-.140865E-03 mag= 2.0000
trial-energy change: -0.000141 1 .order -0.000127 -0.000157 -0.000096
step: 0.6209(harm= 0.6209) dis= 0.00397 next Energy= -112.298810 (dE=-0.203E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112292211422E+03 0.65363E-02 -0.85021E-02 208 0.116E+00 0.678E-02
DAV: 2 -0.112296030906E+03 -0.38195E-02 -0.16402E-03 224 0.144E-01 0.437E-02
DAV: 3 -0.112297848924E+03 -0.18180E-02 -0.53028E-05 224 0.306E-02 0.240E-02
DAV: 4 -0.112297067740E+03 0.78118E-03 -0.32693E-05 224 0.235E-02 0.747E-03
DAV: 5 -0.112298625318E+03 -0.15576E-02 -0.55386E-06 176 0.113E-02 0.417E-03
DAV: 6 -0.112298658153E+03 -0.32835E-04 -0.23430E-06 192 0.670E-03 0.188E-03
DAV: 7 -0.112298764117E+03 -0.10596E-03 -0.42964E-07 184 0.302E-03 0.114E-03
DAV: 8 -0.112298735802E+03 0.28316E-04 -0.19143E-07 184 0.212E-03 0.562E-04
DAV: 9 -0.112298824999E+03 -0.89197E-04 -0.81633E-08 216 0.137E-03 0.327E-04
DAV: 10 -0.112298821253E+03 0.37458E-05 -0.22629E-08 184 0.682E-04
657 F= -.11229882E+03 E0= -.11230075E+03 d E =-.214055E-03 mag= 2.0000
curvature: -4.64 expect dE=-0.171E-02 dE for cont linesearch -0.332E-09
trial: gam= 0.58433 g(F)= 0.369E-03 g(S)= 0.000E+00 ort = 0.836E-06 (trialstep = 0.316E+00)
search vector abs. value= 0.370E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295566099E+03 0.32589E-02 -0.23984E-02 224 0.612E-01 0.375E-02
DAV: 2 -0.112297536667E+03 -0.19706E-02 -0.46422E-04 224 0.769E-02 0.228E-02
DAV: 3 -0.112298463960E+03 -0.92729E-03 -0.15106E-05 176 0.172E-02 0.127E-02
DAV: 4 -0.112297927682E+03 0.53628E-03 -0.10303E-05 184 0.135E-02 0.343E-03
DAV: 5 -0.112298741220E+03 -0.81354E-03 -0.26323E-06 168 0.746E-03 0.209E-03
DAV: 6 -0.112298856232E+03 -0.11501E-03 -0.74387E-07 172 0.435E-03 0.966E-04
DAV: 7 -0.112298881237E+03 -0.25005E-04 -0.21270E-07 184 0.193E-03 0.592E-04
DAV: 8 -0.112298881414E+03 -0.17715E-06 -0.63743E-08 184 0.125E-03
658 F= -.11229888E+03 E0= -.11230081E+03 d E =-.601617E-04 mag= 2.0000
trial-energy change: -0.000060 1 .order -0.000091 -0.000117 -0.000065
step: 0.7142(harm= 0.7142) dis= 0.00281 next Energy= -112.298953 (dE=-0.132E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294713308E+03 0.41679E-02 -0.37914E-02 232 0.770E-01 0.471E-02
DAV: 2 -0.112297188905E+03 -0.24756E-02 -0.73452E-04 224 0.966E-02 0.287E-02
DAV: 3 -0.112298375496E+03 -0.11866E-02 -0.25779E-05 192 0.215E-02 0.159E-02
DAV: 4 -0.112297758920E+03 0.61658E-03 -0.12607E-05 184 0.153E-02 0.415E-03
DAV: 5 -0.112298698763E+03 -0.93984E-03 -0.32732E-06 168 0.820E-03 0.240E-03
DAV: 6 -0.112298907161E+03 -0.20840E-03 -0.83428E-07 192 0.457E-03 0.123E-03
DAV: 7 -0.112298904180E+03 0.29805E-05 -0.24607E-07 184 0.216E-03
659 F= -.11229890E+03 E0= -.11230084E+03 d E =-.829275E-04 mag= 2.0000
curvature: -3.58 expect dE=-0.146E-02 dE for cont linesearch -0.287E-09
trial: gam= 1.11872 g(F)= 0.409E-03 g(S)= 0.000E+00 ort =-0.545E-06 (trialstep = 0.291E+00)
search vector abs. value= 0.504E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295324252E+03 0.35829E-02 -0.32766E-02 224 0.721E-01 0.436E-02
DAV: 2 -0.112297503836E+03 -0.21796E-02 -0.66841E-04 224 0.920E-02 0.258E-02
DAV: 3 -0.112298655030E+03 -0.11512E-02 -0.19827E-05 192 0.199E-02 0.148E-02
DAV: 4 -0.112297922527E+03 0.73250E-03 -0.15174E-05 184 0.169E-02 0.399E-03
DAV: 5 -0.112298808413E+03 -0.88589E-03 -0.36683E-06 176 0.893E-03 0.275E-03
DAV: 6 -0.112298988704E+03 -0.18029E-03 -0.11847E-06 192 0.562E-03 0.130E-03
DAV: 7 -0.112299013037E+03 -0.24333E-04 -0.33188E-07 184 0.251E-03 0.855E-04
DAV: 8 -0.112299027950E+03 -0.14913E-04 -0.95305E-08 184 0.158E-03 0.427E-04
DAV: 9 -0.112299047387E+03 -0.19437E-04 -0.53845E-08 184 0.111E-03 0.264E-04
DAV: 10 -0.112299053574E+03 -0.61872E-05 -0.16831E-08 200 0.672E-04
660 F= -.11229905E+03 E0= -.11230099E+03 d E =-.149394E-03 mag= 2.0000
trial-energy change: -0.000149 1 .order -0.000084 -0.000119 -0.000050
step: 0.3202(harm= 0.5046) dis= 0.00149 next Energy= -112.299056 (dE=-0.152E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112298754021E+03 0.29337E-03 -0.33520E-04 232 0.731E-02 0.441E-03
DAV: 2 -0.112298950463E+03 -0.19644E-03 -0.63741E-06 200 0.995E-03 0.246E-03
DAV: 3 -0.112299015815E+03 -0.65352E-04 -0.72815E-07 184 0.385E-03 0.134E-03
DAV: 4 -0.112298954692E+03 0.61123E-04 -0.22573E-07 192 0.227E-03 0.469E-04
DAV: 5 -0.112299054645E+03 -0.99953E-04 -0.12076E-07 192 0.184E-03 0.267E-04
DAV: 6 -0.112299059054E+03 -0.44083E-05 -0.21073E-08 200 0.763E-04
661 F= -.11229906E+03 E0= -.11230099E+03 d E =-.154874E-03 mag= 2.0000
curvature: -0.80 expect dE=-0.205E-03 dE for cont linesearch -0.348E-05
ZBRENT: increasing intervall
opt : 0.3790 next Energy= -112.299066 (dE=-0.162E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112298389176E+03 0.66547E-03 -0.13407E-03 232 0.146E-01 0.881E-03
DAV: 2 -0.112298811751E+03 -0.42257E-03 -0.26915E-05 216 0.191E-02 0.510E-03
DAV: 3 -0.112298996150E+03 -0.18440E-03 -0.13243E-06 176 0.531E-03 0.290E-03
DAV: 4 -0.112298854473E+03 0.14168E-03 -0.77149E-07 184 0.398E-03 0.849E-04
DAV: 5 -0.112299047020E+03 -0.19255E-03 -0.29585E-07 168 0.287E-03 0.561E-04
DAV: 6 -0.112299062146E+03 -0.15126E-04 -0.63649E-08 184 0.138E-03 0.258E-04
DAV: 7 -0.112299066776E+03 -0.46301E-05 -0.24253E-08 200 0.699E-04
662 F= -.11229907E+03 E0= -.11230100E+03 d E =-.162596E-03 mag= 2.0000
curvature: -1.67 expect dE=-0.513E-03 dE for cont linesearch -0.369E-05
ZBRENT: increasing intervall
opt : 0.4966 next Energy= -112.299074 (dE=-0.170E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297641293E+03 0.14209E-02 -0.53588E-03 208 0.292E-01 0.176E-02
DAV: 2 -0.112298509766E+03 -0.86847E-03 -0.10937E-04 224 0.375E-02 0.104E-02
DAV: 3 -0.112298940454E+03 -0.43069E-03 -0.31657E-06 176 0.860E-03 0.603E-03
DAV: 4 -0.112298635041E+03 0.30541E-03 -0.31693E-06 184 0.773E-03 0.171E-03
DAV: 5 -0.112299010026E+03 -0.37499E-03 -0.89136E-07 168 0.476E-03 0.123E-03
DAV: 6 -0.112299052831E+03 -0.42805E-04 -0.28471E-07 172 0.288E-03 0.550E-04
DAV: 7 -0.112299065439E+03 -0.12608E-04 -0.87011E-08 184 0.133E-03 0.386E-04
DAV: 8 -0.112299068948E+03 -0.35085E-05 -0.21715E-08 188 0.770E-04
663 F= -.11229907E+03 E0= -.11230100E+03 d E =-.164767E-03 mag= 2.0000
curvature: -3.35 expect dE=-0.160E-02 dE for cont linesearch -0.409E-07
trial: gam= 1.12139 g(F)= 0.477E-03 g(S)= 0.000E+00 ort = 0.785E-05 (trialstep = 0.245E+00)
search vector abs. value= 0.684E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295517453E+03 0.35480E-02 -0.33373E-02 216 0.730E-01 0.429E-02
DAV: 2 -0.112297670014E+03 -0.21526E-02 -0.70418E-04 220 0.939E-02 0.251E-02
DAV: 3 -0.112298842723E+03 -0.11727E-02 -0.15856E-05 192 0.187E-02 0.149E-02
DAV: 4 -0.112297978394E+03 0.86433E-03 -0.20287E-05 216 0.194E-02 0.466E-03
DAV: 5 -0.112299137908E+03 -0.11595E-02 -0.40173E-06 176 0.987E-03 0.333E-03
DAV: 6 -0.112299034486E+03 0.10342E-03 -0.17401E-06 192 0.606E-03 0.141E-03
DAV: 7 -0.112299140999E+03 -0.10651E-03 -0.45008E-07 200 0.301E-03 0.893E-04
DAV: 8 -0.112299128088E+03 0.12911E-04 -0.10767E-07 192 0.152E-03 0.409E-04
DAV: 9 -0.112299172235E+03 -0.44147E-04 -0.51317E-08 192 0.111E-03 0.201E-04
DAV: 10 -0.112299173961E+03 -0.17263E-05 -0.15125E-08 200 0.601E-04
664 F= -.11229917E+03 E0= -.11230111E+03 d E =-.105014E-03 mag= 2.0000
trial-energy change: -0.000105 1 .order -0.000092 -0.000119 -0.000065
step: 0.5354(harm= 0.5354) dis= 0.00296 next Energy= -112.299199 (dE=-0.130E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294854153E+03 0.43181E-02 -0.46947E-02 224 0.866E-01 0.508E-02
DAV: 2 -0.112297410315E+03 -0.25562E-02 -0.99035E-04 216 0.111E-01 0.298E-02
DAV: 3 -0.112298819092E+03 -0.14088E-02 -0.22819E-05 188 0.221E-02 0.176E-02
DAV: 4 -0.112297796241E+03 0.10229E-02 -0.26355E-05 216 0.223E-02 0.529E-03
DAV: 5 -0.112299145821E+03 -0.13496E-02 -0.51382E-06 176 0.108E-02 0.377E-03
DAV: 6 -0.112299064059E+03 0.81761E-04 -0.22670E-06 176 0.689E-03 0.163E-03
DAV: 7 -0.112299179633E+03 -0.11557E-03 -0.56014E-07 184 0.333E-03 0.104E-03
DAV: 8 -0.112299168530E+03 0.11103E-04 -0.14181E-07 176 0.177E-03 0.458E-04
DAV: 9 -0.112299213042E+03 -0.44512E-04 -0.66833E-08 184 0.127E-03 0.247E-04
DAV: 10 -0.112299214533E+03 -0.14911E-05 -0.21020E-08 208 0.719E-04
665 F= -.11229921E+03 E0= -.11230115E+03 d E =-.145585E-03 mag= 2.0000
curvature: -3.77 expect dE=-0.164E-02 dE for cont linesearch -0.546E-07
trial: gam= 1.01241 g(F)= 0.435E-03 g(S)= 0.000E+00 ort =-0.995E-05 (trialstep = 0.279E+00)
search vector abs. value= 0.742E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294892381E+03 0.43207E-02 -0.44360E-02 220 0.838E-01 0.486E-02
DAV: 2 -0.112297481512E+03 -0.25891E-02 -0.92491E-04 224 0.106E-01 0.289E-02
DAV: 3 -0.112298837708E+03 -0.13562E-02 -0.21821E-05 200 0.206E-02 0.168E-02
DAV: 4 -0.112297930459E+03 0.90725E-03 -0.18683E-05 184 0.197E-02 0.449E-03
DAV: 5 -0.112299205248E+03 -0.12748E-02 -0.48904E-06 176 0.100E-02 0.315E-03
DAV: 6 -0.112299236010E+03 -0.30761E-04 -0.90764E-07 192 0.455E-03 0.174E-03
DAV: 7 -0.112299272365E+03 -0.36356E-04 -0.51776E-07 184 0.316E-03 0.809E-04
DAV: 8 -0.112299299255E+03 -0.26890E-04 -0.12748E-07 184 0.169E-03 0.449E-04
DAV: 9 -0.112299317832E+03 -0.18577E-04 -0.52675E-08 192 0.110E-03 0.203E-04
DAV: 10 -0.112299322496E+03 -0.46635E-05 -0.13231E-08 200 0.555E-04
666 F= -.11229932E+03 E0= -.11230126E+03 d E =-.107963E-03 mag= 2.0000
trial-energy change: -0.000108 1 .order -0.000100 -0.000118 -0.000081
step: 0.8765(harm= 0.8765) dis= 0.00542 next Energy= -112.299401 (dE=-0.186E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289596918E+03 0.97209E-02 -0.20319E-01 208 0.179E+00 0.104E-01
DAV: 2 -0.112295261349E+03 -0.56644E-02 -0.42437E-03 224 0.226E-01 0.619E-02
DAV: 3 -0.112298271629E+03 -0.30103E-02 -0.10452E-04 240 0.434E-02 0.360E-02
DAV: 4 -0.112296368188E+03 0.19034E-02 -0.85401E-05 232 0.407E-02 0.105E-02
DAV: 5 -0.112299114880E+03 -0.27467E-02 -0.16568E-05 192 0.178E-02 0.700E-03
DAV: 6 -0.112299123320E+03 -0.84403E-05 -0.47386E-06 184 0.935E-03
667 F= -.11229912E+03 E0= -.11230106E+03 d E =0.912128E-04 mag= 2.0000
curvature: -7.66 expect dE=-0.419E-02 dE for cont linesearch -0.178E-05
trial: gam= 1.15876 g(F)= 0.547E-03 g(S)= 0.000E+00 ort =-0.415E-04 (trialstep = 0.284E+00)
search vector abs. value= 0.104E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293965014E+03 0.51499E-02 -0.67673E-02 224 0.103E+00 0.595E-02
DAV: 2 -0.112297185673E+03 -0.32207E-02 -0.13650E-03 220 0.129E-01 0.358E-02
DAV: 3 -0.112298886648E+03 -0.17010E-02 -0.30561E-05 208 0.246E-02 0.208E-02
DAV: 4 -0.112297743031E+03 0.11436E-02 -0.31241E-05 208 0.242E-02 0.616E-03
DAV: 5 -0.112299449058E+03 -0.17060E-02 -0.61061E-06 168 0.116E-02 0.406E-03
DAV: 6 -0.112299375668E+03 0.73390E-04 -0.19105E-06 192 0.603E-03 0.191E-03
DAV: 7 -0.112299484703E+03 -0.10904E-03 -0.53465E-07 184 0.318E-03 0.112E-03
DAV: 8 -0.112299466175E+03 0.18528E-04 -0.18353E-07 192 0.179E-03 0.454E-04
DAV: 9 -0.112299533802E+03 -0.67627E-04 -0.84227E-08 208 0.133E-03 0.193E-04
DAV: 10 -0.112299533562E+03 0.24021E-06 -0.21143E-08 192 0.620E-04
668 F= -.11229953E+03 E0= -.11230147E+03 d E =-.410242E-03 mag= 2.0000
trial-energy change: -0.000410 1 .order -0.000114 -0.000142 -0.000087
step: 0.7296(harm= 0.7296) dis= 0.00555 next Energy= -112.299305 (dE=-0.182E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290887738E+03 0.86461E-02 -0.16649E-01 216 0.162E+00 0.929E-02
DAV: 2 -0.112295929061E+03 -0.50413E-02 -0.33396E-03 224 0.202E-01 0.562E-02
DAV: 3 -0.112298628744E+03 -0.26997E-02 -0.78014E-05 224 0.381E-02 0.327E-02
DAV: 4 -0.112296847055E+03 0.17817E-02 -0.73321E-05 224 0.371E-02 0.957E-03
DAV: 5 -0.112299453174E+03 -0.26061E-02 -0.14064E-05 192 0.167E-02 0.644E-03
DAV: 6 -0.112299355075E+03 0.98099E-04 -0.40292E-06 184 0.843E-03 0.305E-03
DAV: 7 -0.112299534101E+03 -0.17903E-03 -0.11100E-06 176 0.458E-03 0.175E-03
DAV: 8 -0.112299516029E+03 0.18073E-04 -0.44831E-07 184 0.270E-03 0.653E-04
DAV: 9 -0.112299609355E+03 -0.93327E-04 -0.17544E-07 192 0.190E-03 0.341E-04
DAV: 10 -0.112299609948E+03 -0.59302E-06 -0.41874E-08 184 0.950E-04
669 F= -.11229961E+03 E0= -.11230154E+03 d E =-.486628E-03 mag= 2.0000
curvature: -7.61 expect dE=-0.609E-02 dE for cont linesearch -0.193E-06
trial: gam= 1.30813 g(F)= 0.799E-03 g(S)= 0.000E+00 ort = 0.162E-04 (trialstep = 0.208E+00)
search vector abs. value= 0.187E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294386773E+03 0.52226E-02 -0.66948E-02 232 0.103E+00 0.589E-02
DAV: 2 -0.112297510802E+03 -0.31240E-02 -0.13861E-03 224 0.131E-01 0.359E-02
DAV: 3 -0.112299226111E+03 -0.17153E-02 -0.33099E-05 224 0.261E-02 0.211E-02
DAV: 4 -0.112298025874E+03 0.12002E-02 -0.33155E-05 224 0.255E-02 0.653E-03
DAV: 5 -0.112299643330E+03 -0.16175E-02 -0.65012E-06 176 0.121E-02 0.434E-03
DAV: 6 -0.112299606886E+03 0.36444E-04 -0.27527E-06 192 0.718E-03 0.193E-03
DAV: 7 -0.112299710940E+03 -0.10405E-03 -0.60605E-07 188 0.341E-03 0.124E-03
DAV: 8 -0.112299690437E+03 0.20503E-04 -0.19073E-07 184 0.192E-03 0.469E-04
DAV: 9 -0.112299756845E+03 -0.66408E-04 -0.79267E-08 192 0.135E-03 0.233E-04
DAV: 10 -0.112299755478E+03 0.13668E-05 -0.18125E-08 176 0.676E-04
670 F= -.11229976E+03 E0= -.11230169E+03 d E =-.145529E-03 mag= 2.0000
trial-energy change: -0.000146 1 .order -0.000132 -0.000171 -0.000092
step: 0.4538(harm= 0.4538) dis= 0.00472 next Energy= -112.299796 (dE=-0.186E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293441053E+03 0.63158E-02 -0.93134E-02 224 0.122E+00 0.694E-02
DAV: 2 -0.112297145502E+03 -0.37044E-02 -0.19272E-03 224 0.154E-01 0.424E-02
DAV: 3 -0.112299191213E+03 -0.20457E-02 -0.45926E-05 224 0.307E-02 0.249E-02
DAV: 4 -0.112297780460E+03 0.14108E-02 -0.46476E-05 232 0.300E-02 0.779E-03
DAV: 5 -0.112299691156E+03 -0.19107E-02 -0.87250E-06 176 0.139E-02 0.515E-03
DAV: 6 -0.112299640666E+03 0.50490E-04 -0.39236E-06 184 0.851E-03 0.226E-03
DAV: 7 -0.112299767256E+03 -0.12659E-03 -0.81391E-07 176 0.396E-03 0.145E-03
DAV: 8 -0.112299742741E+03 0.24514E-04 -0.26253E-07 184 0.224E-03 0.550E-04
DAV: 9 -0.112299821108E+03 -0.78366E-04 -0.10263E-07 184 0.154E-03 0.279E-04
DAV: 10 -0.112299819137E+03 0.19702E-05 -0.23568E-08 192 0.792E-04
671 F= -.11229982E+03 E0= -.11230175E+03 d E =-.209189E-03 mag= 2.0000
curvature: -5.16 expect dE=-0.372E-02 dE for cont linesearch -0.514E-06
trial: gam= 1.01092 g(F)= 0.720E-03 g(S)= 0.000E+00 ort = 0.431E-04 (trialstep = 0.242E+00)
search vector abs. value= 0.199E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293484383E+03 0.63367E-02 -0.93379E-02 224 0.122E+00 0.708E-02
DAV: 2 -0.112297257346E+03 -0.37730E-02 -0.19689E-03 224 0.155E-01 0.419E-02
DAV: 3 -0.112299331527E+03 -0.20742E-02 -0.45616E-05 224 0.298E-02 0.246E-02
DAV: 4 -0.112297915191E+03 0.14163E-02 -0.41937E-05 232 0.287E-02 0.749E-03
DAV: 5 -0.112299838649E+03 -0.19235E-02 -0.80653E-06 184 0.134E-02 0.479E-03
DAV: 6 -0.112299798106E+03 0.40543E-04 -0.33391E-06 184 0.793E-03 0.218E-03
DAV: 7 -0.112299932710E+03 -0.13460E-03 -0.69087E-07 176 0.373E-03 0.148E-03
DAV: 8 -0.112299900639E+03 0.32071E-04 -0.22439E-07 176 0.220E-03 0.570E-04
DAV: 9 -0.112299988741E+03 -0.88102E-04 -0.10729E-07 200 0.159E-03 0.303E-04
DAV: 10 -0.112299986940E+03 0.18015E-05 -0.21722E-08 192 0.727E-04
672 F= -.11229999E+03 E0= -.11230192E+03 d E =-.167803E-03 mag= 2.0000
trial-energy change: -0.000168 1 .order -0.000151 -0.000185 -0.000118
step: 0.6697(harm= 0.6697) dis= 0.00742 next Energy= -112.300075 (dE=-0.256E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288264740E+03 0.11724E-01 -0.29326E-01 208 0.217E+00 0.126E-01
DAV: 2 -0.112295104854E+03 -0.68401E-02 -0.61923E-03 224 0.275E-01 0.743E-02
DAV: 3 -0.112298893449E+03 -0.37886E-02 -0.14292E-04 220 0.524E-02 0.437E-02
DAV: 4 -0.112296410438E+03 0.24830E-02 -0.13346E-04 224 0.508E-02 0.134E-02
DAV: 5 -0.112299839356E+03 -0.34289E-02 -0.26215E-05 224 0.224E-02 0.877E-03
DAV: 6 -0.112299777695E+03 0.61661E-04 -0.83758E-06 176 0.121E-02 0.394E-03
DAV: 7 -0.112299994046E+03 -0.21635E-03 -0.15337E-06 176 0.571E-03 0.255E-03
DAV: 8 -0.112299947378E+03 0.46668E-04 -0.68353E-07 168 0.370E-03 0.853E-04
DAV: 9 -0.112300102004E+03 -0.15463E-03 -0.27895E-07 192 0.272E-03 0.463E-04
DAV: 10 -0.112300102489E+03 -0.48505E-06 -0.57615E-08 192 0.123E-03
673 F= -.11230010E+03 E0= -.11230204E+03 d E =-.283352E-03 mag= 2.0000
curvature: -8.71 expect dE=-0.599E-02 dE for cont linesearch -0.112E-07
trial: gam= 0.97155 g(F)= 0.687E-03 g(S)= 0.000E+00 ort = 0.506E-05 (trialstep = 0.327E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291510129E+03 0.85919E-02 -0.15787E-01 216 0.157E+00 0.900E-02
DAV: 2 -0.112296584823E+03 -0.50747E-02 -0.32756E-03 224 0.197E-01 0.532E-02
DAV: 3 -0.112299272689E+03 -0.26879E-02 -0.83654E-05 236 0.377E-02 0.307E-02
DAV: 4 -0.112297657998E+03 0.16147E-02 -0.53654E-05 224 0.317E-02 0.885E-03
DAV: 5 -0.112299993954E+03 -0.23360E-02 -0.10355E-05 192 0.143E-02 0.525E-03
DAV: 6 -0.112300119684E+03 -0.12573E-03 -0.31017E-06 172 0.760E-03 0.246E-03
DAV: 7 -0.112300226798E+03 -0.10711E-03 -0.72021E-07 188 0.383E-03 0.155E-03
DAV: 8 -0.112300227729E+03 -0.93138E-06 -0.21033E-07 184 0.207E-03
674 F= -.11230023E+03 E0= -.11230216E+03 d E =-.125240E-03 mag= 2.0000
trial-energy change: -0.000125 1 .order -0.000186 -0.000227 -0.000145
step: 0.9139(harm= 0.9139) dis= 0.01018 next Energy= -112.300419 (dE=-0.316E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284157927E+03 0.16069E-01 -0.50757E-01 208 0.282E+00 0.162E-01
DAV: 2 -0.112293531676E+03 -0.93737E-02 -0.10558E-02 224 0.353E-01 0.956E-02
DAV: 3 -0.112298468595E+03 -0.49369E-02 -0.26918E-04 240 0.675E-02 0.551E-02
DAV: 4 -0.112295651586E+03 0.28170E-02 -0.17509E-04 224 0.568E-02 0.160E-02
DAV: 5 -0.112299853528E+03 -0.42019E-02 -0.33263E-05 216 0.242E-02 0.951E-03
DAV: 6 -0.112300011068E+03 -0.15754E-03 -0.87791E-06 168 0.126E-02 0.444E-03
DAV: 7 -0.112300282501E+03 -0.27143E-03 -0.19049E-06 184 0.652E-03 0.278E-03
DAV: 8 -0.112300271748E+03 0.10752E-04 -0.69404E-07 184 0.386E-03 0.958E-04
DAV: 9 -0.112300446949E+03 -0.17520E-03 -0.32833E-07 192 0.286E-03 0.382E-04
DAV: 10 -0.112300455230E+03 -0.82805E-05 -0.67921E-08 200 0.123E-03
675 F= -.11230046E+03 E0= -.11230239E+03 d E =-.352741E-03 mag= 2.0000
curvature: -12.85 expect dE=-0.971E-02 dE for cont linesearch -0.265E-05
trial: gam= 1.07504 g(F)= 0.756E-03 g(S)= 0.000E+00 ort =-0.634E-04 (trialstep = 0.374E+00)
search vector abs. value= 0.231E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289487744E+03 0.10959E-01 -0.25961E-01 212 0.201E+00 0.116E-01
DAV: 2 -0.112295915849E+03 -0.64281E-02 -0.54018E-03 224 0.253E-01 0.677E-02
DAV: 3 -0.112299435015E+03 -0.35192E-02 -0.13211E-04 240 0.484E-02 0.396E-02
DAV: 4 -0.112297261160E+03 0.21739E-02 -0.93982E-05 224 0.418E-02 0.117E-02
DAV: 5 -0.112300276342E+03 -0.30152E-02 -0.18732E-05 200 0.190E-02 0.723E-03
DAV: 6 -0.112300365454E+03 -0.89112E-04 -0.57977E-06 176 0.108E-02 0.335E-03
DAV: 7 -0.112300552349E+03 -0.18690E-03 -0.13145E-06 192 0.533E-03 0.211E-03
DAV: 8 -0.112300553005E+03 -0.65547E-06 -0.38170E-07 184 0.298E-03
676 F= -.11230055E+03 E0= -.11230249E+03 d E =-.977748E-04 mag= 2.0000
trial-energy change: -0.000098 1 .order -0.000179 -0.000258 -0.000101
step: 0.6167(harm= 0.6167) dis= 0.00742 next Energy= -112.300667 (dE=-0.212E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293602845E+03 0.69495E-02 -0.10887E-01 216 0.130E+00 0.755E-02
DAV: 2 -0.112297711108E+03 -0.41083E-02 -0.22667E-03 212 0.164E-01 0.439E-02
DAV: 3 -0.112299958272E+03 -0.22472E-02 -0.55851E-05 224 0.315E-02 0.256E-02
DAV: 4 -0.112298553561E+03 0.14047E-02 -0.39353E-05 220 0.273E-02 0.757E-03
DAV: 5 -0.112300476557E+03 -0.19230E-02 -0.75994E-06 168 0.129E-02 0.462E-03
DAV: 6 -0.112300551146E+03 -0.74590E-04 -0.31267E-06 176 0.808E-03 0.219E-03
DAV: 7 -0.112300655754E+03 -0.10461E-03 -0.71687E-07 200 0.379E-03 0.145E-03
DAV: 8 -0.112300642758E+03 0.12996E-04 -0.18048E-07 188 0.202E-03 0.668E-04
DAV: 9 -0.112300715841E+03 -0.73083E-04 -0.11546E-07 192 0.159E-03 0.288E-04
DAV: 10 -0.112300718001E+03 -0.21602E-05 -0.29263E-08 200 0.789E-04
677 F= -.11230072E+03 E0= -.11230265E+03 d E =-.262771E-03 mag= 2.0000
curvature: -10.36 expect dE=-0.966E-02 dE for cont linesearch -0.109E-07
trial: gam= 1.15058 g(F)= 0.932E-03 g(S)= 0.000E+00 ort = 0.493E-05 (trialstep = 0.310E+00)
search vector abs. value= 0.315E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290141223E+03 0.10575E-01 -0.25365E-01 216 0.200E+00 0.116E-01
DAV: 2 -0.112296359986E+03 -0.62188E-02 -0.53777E-03 224 0.254E-01 0.673E-02
DAV: 3 -0.112299845781E+03 -0.34858E-02 -0.11714E-04 232 0.470E-02 0.401E-02
DAV: 4 -0.112297432629E+03 0.24132E-02 -0.11194E-04 224 0.465E-02 0.124E-02
DAV: 5 -0.112300771659E+03 -0.33390E-02 -0.22080E-05 200 0.209E-02 0.835E-03
DAV: 6 -0.112300518659E+03 0.25300E-03 -0.80751E-06 176 0.125E-02 0.361E-03
DAV: 7 -0.112300850607E+03 -0.33195E-03 -0.17426E-06 184 0.610E-03 0.235E-03
DAV: 8 -0.112300798159E+03 0.52448E-04 -0.48582E-07 188 0.321E-03 0.931E-04
DAV: 9 -0.112300935566E+03 -0.13741E-03 -0.24487E-07 192 0.239E-03 0.432E-04
DAV: 10 -0.112300937151E+03 -0.15852E-05 -0.61570E-08 200 0.117E-03
678 F= -.11230094E+03 E0= -.11230287E+03 d E =-.219150E-03 mag= 2.0000
trial-energy change: -0.000219 1 .order -0.000193 -0.000291 -0.000096
step: 0.4627(harm= 0.4627) dis= 0.00650 next Energy= -112.300935 (dE=-0.217E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295808246E+03 0.51273E-02 -0.61780E-02 224 0.986E-01 0.572E-02
DAV: 2 -0.112298808249E+03 -0.30000E-02 -0.13081E-03 212 0.125E-01 0.332E-02
DAV: 3 -0.112300480237E+03 -0.16720E-02 -0.27426E-05 200 0.234E-02 0.198E-02
DAV: 4 -0.112299259795E+03 0.12204E-02 -0.29048E-05 216 0.237E-02 0.602E-03
DAV: 5 -0.112300919659E+03 -0.16599E-02 -0.55957E-06 164 0.113E-02 0.407E-03
DAV: 6 -0.112300795902E+03 0.12376E-03 -0.23191E-06 176 0.695E-03 0.180E-03
DAV: 7 -0.112300944185E+03 -0.14828E-03 -0.59790E-07 184 0.347E-03 0.120E-03
DAV: 8 -0.112300908474E+03 0.35711E-04 -0.13852E-07 176 0.171E-03 0.594E-04
DAV: 9 -0.112300979472E+03 -0.70998E-04 -0.86026E-08 192 0.140E-03 0.230E-04
DAV: 10 -0.112300980070E+03 -0.59830E-06 -0.23196E-08 208 0.692E-04
679 F= -.11230098E+03 E0= -.11230291E+03 d E =-.262069E-03 mag= 2.0000
curvature: -7.78 expect dE=-0.615E-02 dE for cont linesearch -0.110E-06
trial: gam= 0.92130 g(F)= 0.790E-03 g(S)= 0.000E+00 ort =-0.211E-04 (trialstep = 0.340E+00)
search vector abs. value= 0.275E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112290087459E+03 0.10892E-01 -0.26892E-01 208 0.206E+00 0.120E-01
DAV: 2 -0.112296477894E+03 -0.63904E-02 -0.57790E-03 224 0.263E-01 0.705E-02
DAV: 3 -0.112300208406E+03 -0.37305E-02 -0.12270E-04 224 0.513E-02 0.425E-02
DAV: 4 -0.112297654065E+03 0.25543E-02 -0.15287E-04 232 0.544E-02 0.145E-02
DAV: 5 -0.112301062241E+03 -0.34082E-02 -0.29231E-05 232 0.237E-02 0.102E-02
DAV: 6 -0.112300769284E+03 0.29296E-03 -0.11274E-05 168 0.141E-02 0.412E-03
DAV: 7 -0.112301104042E+03 -0.33476E-03 -0.20249E-06 184 0.643E-03 0.257E-03
DAV: 8 -0.112301041199E+03 0.62843E-04 -0.72790E-07 184 0.361E-03 0.905E-04
DAV: 9 -0.112301181746E+03 -0.14055E-03 -0.28464E-07 192 0.259E-03 0.433E-04
DAV: 10 -0.112301178750E+03 0.29958E-05 -0.73997E-08 184 0.137E-03
680 F= -.11230118E+03 E0= -.11230311E+03 d E =-.198680E-03 mag= 2.0000
trial-energy change: -0.000199 1 .order -0.000184 -0.000262 -0.000105
step: 0.5685(harm= 0.5685) dis= 0.00750 next Energy= -112.301199 (dE=-0.219E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293941329E+03 0.72404E-02 -0.12072E-01 224 0.138E+00 0.802E-02
DAV: 2 -0.112298156107E+03 -0.42148E-02 -0.25905E-03 216 0.176E-01 0.472E-02
DAV: 3 -0.112300617224E+03 -0.24611E-02 -0.54941E-05 220 0.344E-02 0.284E-02
DAV: 4 -0.112298893718E+03 0.17235E-02 -0.68183E-05 224 0.365E-02 0.960E-03
DAV: 5 -0.112301167215E+03 -0.22735E-02 -0.12818E-05 192 0.164E-02 0.681E-03
DAV: 6 -0.112300972204E+03 0.19501E-03 -0.58543E-06 176 0.102E-02 0.277E-03
DAV: 7 -0.112301191844E+03 -0.21964E-03 -0.12355E-06 176 0.480E-03 0.173E-03
DAV: 8 -0.112301147917E+03 0.43927E-04 -0.37662E-07 176 0.258E-03 0.673E-04
DAV: 9 -0.112301240498E+03 -0.92581E-04 -0.14999E-07 192 0.177E-03 0.302E-04
DAV: 10 -0.112301239494E+03 0.10043E-05 -0.37908E-08 184 0.940E-04
681 F= -.11230124E+03 E0= -.11230317E+03 d E =-.259424E-03 mag= 2.0000
curvature: -10.16 expect dE=-0.510E-02 dE for cont linesearch -0.866E-08
trial: gam= 0.53762 g(F)= 0.502E-03 g(S)= 0.000E+00 ort =-0.484E-05 (trialstep = 0.386E+00)
search vector abs. value= 0.845E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294751574E+03 0.64889E-02 -0.98174E-02 224 0.124E+00 0.727E-02
DAV: 2 -0.112298582740E+03 -0.38312E-02 -0.20262E-03 224 0.156E-01 0.440E-02
DAV: 3 -0.112300702130E+03 -0.21194E-02 -0.47882E-05 224 0.318E-02 0.256E-02
DAV: 4 -0.112299414707E+03 0.12874E-02 -0.48660E-05 232 0.306E-02 0.797E-03
DAV: 5 -0.112301233610E+03 -0.18189E-02 -0.88757E-06 184 0.137E-02 0.528E-03
DAV: 6 -0.112301235695E+03 -0.20851E-05 -0.34846E-06 188 0.785E-03
682 F= -.11230124E+03 E0= -.11230317E+03 d E =0.379903E-05 mag= 2.0000
trial-energy change: 0.000004 1 .order -0.000134 -0.000193 -0.000076
step: 0.6380(harm= 0.6380) dis= 0.00485 next Energy= -112.301399 (dE=-0.159E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297101531E+03 0.41321E-02 -0.41865E-02 224 0.809E-01 0.478E-02
DAV: 2 -0.112299616800E+03 -0.25153E-02 -0.87136E-04 224 0.102E-01 0.286E-02
DAV: 3 -0.112300971207E+03 -0.13544E-02 -0.19435E-05 192 0.210E-02 0.167E-02
DAV: 4 -0.112300122811E+03 0.84840E-03 -0.22963E-05 208 0.210E-02 0.540E-03
DAV: 5 -0.112301371792E+03 -0.12490E-02 -0.43296E-06 176 0.988E-03 0.364E-03
DAV: 6 -0.112301328698E+03 0.43094E-04 -0.18161E-06 184 0.591E-03 0.155E-03
DAV: 7 -0.112301402722E+03 -0.74024E-04 -0.39592E-07 192 0.264E-03 0.100E-03
DAV: 8 -0.112301378394E+03 0.24328E-04 -0.12156E-07 184 0.162E-03 0.493E-04
DAV: 9 -0.112301440998E+03 -0.62604E-04 -0.67264E-08 200 0.118E-03 0.194E-04
DAV: 10 -0.112301438954E+03 0.20439E-05 -0.22570E-08 216 0.639E-04
683 F= -.11230144E+03 E0= -.11230337E+03 d E =-.199460E-03 mag= 2.0000
curvature: -5.40 expect dE=-0.223E-02 dE for cont linesearch -0.751E-08
trial: gam= 0.83290 g(F)= 0.413E-03 g(S)= 0.000E+00 ort = 0.343E-05 (trialstep = 0.436E+00)
search vector abs. value= 0.628E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295395165E+03 0.60458E-02 -0.80478E-02 224 0.112E+00 0.656E-02
DAV: 2 -0.112298961860E+03 -0.35667E-02 -0.15812E-03 224 0.138E-01 0.402E-02
DAV: 3 -0.112300689799E+03 -0.17279E-02 -0.45191E-05 240 0.281E-02 0.224E-02
DAV: 4 -0.112299770033E+03 0.91977E-03 -0.25661E-05 216 0.222E-02 0.596E-03
DAV: 5 -0.112301245789E+03 -0.14758E-02 -0.51575E-06 168 0.103E-02 0.357E-03
DAV: 6 -0.112301481321E+03 -0.23553E-03 -0.12987E-06 184 0.517E-03 0.184E-03
DAV: 7 -0.112301513373E+03 -0.32052E-04 -0.40262E-07 192 0.262E-03 0.103E-03
DAV: 8 -0.112301527209E+03 -0.13836E-04 -0.13139E-07 176 0.171E-03 0.480E-04
DAV: 9 -0.112301595435E+03 -0.68226E-04 -0.81377E-08 208 0.148E-03 0.203E-04
DAV: 10 -0.112301590391E+03 0.50447E-05 -0.20301E-08 192 0.726E-04
684 F= -.11230159E+03 E0= -.11230352E+03 d E =-.151436E-03 mag= 2.0000
trial-energy change: -0.000151 1 .order -0.000144 -0.000182 -0.000106
step: 1.0529(harm= 1.0529) dis= 0.00727 next Energy= -112.301658 (dE=-0.219E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112292810489E+03 0.87849E-02 -0.16057E-01 216 0.158E+00 0.927E-02
DAV: 2 -0.112297886475E+03 -0.50760E-02 -0.31566E-03 224 0.195E-01 0.569E-02
DAV: 3 -0.112300359966E+03 -0.24735E-02 -0.89923E-05 232 0.395E-02 0.316E-02
DAV: 4 -0.112299076090E+03 0.12839E-02 -0.51999E-05 224 0.314E-02 0.855E-03
DAV: 5 -0.112301175877E+03 -0.20998E-02 -0.10223E-05 192 0.140E-02 0.520E-03
DAV: 6 -0.112301498178E+03 -0.32230E-03 -0.20774E-06 176 0.632E-03 0.257E-03
DAV: 7 -0.112301567765E+03 -0.69587E-04 -0.70917E-07 192 0.357E-03 0.137E-03
DAV: 8 -0.112301585223E+03 -0.17457E-04 -0.24063E-07 176 0.221E-03 0.629E-04
DAV: 9 -0.112301674900E+03 -0.89678E-04 -0.13350E-07 192 0.188E-03 0.269E-04
DAV: 10 -0.112301671516E+03 0.33838E-05 -0.37929E-08 192 0.989E-04
685 F= -.11230167E+03 E0= -.11230360E+03 d E =-.232562E-03 mag= 2.0000
curvature: -7.95 expect dE=-0.628E-02 dE for cont linesearch -0.189E-06
trial: gam= 2.01503 g(F)= 0.790E-03 g(S)= 0.000E+00 ort =-0.122E-04 (trialstep = 0.134E+00)
search vector abs. value= 0.263E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112298006015E+03 0.36689E-02 -0.31588E-02 224 0.698E-01 0.415E-02
DAV: 2 -0.112300201905E+03 -0.21959E-02 -0.61787E-04 216 0.859E-02 0.251E-02
DAV: 3 -0.112301264626E+03 -0.10627E-02 -0.14390E-05 184 0.169E-02 0.141E-02
DAV: 4 -0.112300580233E+03 0.68439E-03 -0.13087E-05 184 0.157E-02 0.396E-03
DAV: 5 -0.112301719543E+03 -0.11393E-02 -0.34184E-06 168 0.857E-03 0.252E-03
DAV: 6 -0.112301695106E+03 0.24437E-04 -0.76851E-07 176 0.455E-03 0.120E-03
DAV: 7 -0.112301748619E+03 -0.53514E-04 -0.37583E-07 176 0.258E-03 0.749E-04
DAV: 8 -0.112301731222E+03 0.17398E-04 -0.84732E-08 192 0.153E-03 0.432E-04
DAV: 9 -0.112301781447E+03 -0.50225E-04 -0.77726E-08 184 0.133E-03 0.289E-04
DAV: 10 -0.112301783386E+03 -0.19390E-05 -0.16140E-08 200 0.693E-04
686 F= -.11230178E+03 E0= -.11230372E+03 d E =-.111870E-03 mag= 2.0000
trial-energy change: -0.000112 1 .order -0.000085 -0.000102 -0.000067
step: 0.3820(harm= 0.3820) dis= 0.00541 next Energy= -112.301818 (dE=-0.146E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294732604E+03 0.70488E-02 -0.10832E-01 212 0.129E+00 0.769E-02
DAV: 2 -0.112298824998E+03 -0.40924E-02 -0.21142E-03 224 0.159E-01 0.464E-02
DAV: 3 -0.112300837157E+03 -0.20122E-02 -0.53646E-05 224 0.310E-02 0.261E-02
DAV: 4 -0.112299675411E+03 0.11617E-02 -0.39277E-05 232 0.266E-02 0.767E-03
DAV: 5 -0.112301680433E+03 -0.20050E-02 -0.69149E-06 184 0.126E-02 0.453E-03
DAV: 6 -0.112301685421E+03 -0.49883E-05 -0.34851E-06 176 0.835E-03
687 F= -.11230169E+03 E0= -.11230362E+03 d E =-.139051E-04 mag= 2.0000
curvature: -6.55 expect dE=-0.412E-02 dE for cont linesearch -0.835E-06
trial: gam= 0.64603 g(F)= 0.628E-03 g(S)= 0.000E+00 ort = 0.578E-04 (trialstep = 0.184E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112298586947E+03 0.30935E-02 -0.27831E-02 232 0.654E-01 0.400E-02
DAV: 2 -0.112300567602E+03 -0.19807E-02 -0.55799E-04 212 0.824E-02 0.238E-02
DAV: 3 -0.112301595575E+03 -0.10280E-02 -0.14417E-05 184 0.177E-02 0.137E-02
DAV: 4 -0.112300993466E+03 0.60211E-03 -0.12015E-05 176 0.153E-02 0.409E-03
DAV: 5 -0.112301870190E+03 -0.87672E-03 -0.28114E-06 176 0.797E-03 0.257E-03
DAV: 6 -0.112301932227E+03 -0.62038E-04 -0.11713E-06 192 0.559E-03 0.110E-03
DAV: 7 -0.112301961222E+03 -0.28995E-04 -0.31852E-07 192 0.236E-03 0.819E-04
DAV: 8 -0.112301959403E+03 0.18194E-05 -0.70072E-08 184 0.146E-03
688 F= -.11230196E+03 E0= -.11230389E+03 d E =-.273981E-03 mag= 2.0000
trial-energy change: -0.000274 1 .order -0.000106 -0.000122 -0.000089
step: 0.6842(harm= 0.6842) dis= 0.00644 next Energy= -112.301913 (dE=-0.228E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112292755322E+03 0.92059E-02 -0.20700E-01 224 0.178E+00 0.109E-01
DAV: 2 -0.112298129632E+03 -0.53743E-02 -0.41613E-03 224 0.225E-01 0.651E-02
DAV: 3 -0.112301070518E+03 -0.29409E-02 -0.11374E-04 240 0.475E-02 0.376E-02
DAV: 4 -0.112299392061E+03 0.16785E-02 -0.87819E-05 224 0.392E-02 0.118E-02
DAV: 5 -0.112301744852E+03 -0.23528E-02 -0.15011E-05 200 0.185E-02 0.689E-03
DAV: 6 -0.112301915791E+03 -0.17094E-03 -0.10637E-05 176 0.132E-02 0.373E-03
DAV: 7 -0.112302068992E+03 -0.15320E-03 -0.13597E-06 200 0.564E-03 0.253E-03
DAV: 8 -0.112302009868E+03 0.59124E-04 -0.10771E-06 176 0.467E-03 0.130E-03
DAV: 9 -0.112302125230E+03 -0.11536E-03 -0.32193E-07 184 0.283E-03 0.977E-04
DAV: 10 -0.112302132779E+03 -0.75495E-05 -0.67040E-08 200 0.142E-03
689 F= -.11230213E+03 E0= -.11230407E+03 d E =-.447358E-03 mag= 2.0000
curvature: -5.99 expect dE=-0.316E-02 dE for cont linesearch -0.105E-05
trial: gam= 0.89485 g(F)= 0.527E-03 g(S)= 0.000E+00 ort = 0.452E-04 (trialstep = 0.284E+00)
search vector abs. value= 0.994E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297712481E+03 0.44127E-02 -0.54154E-02 224 0.919E-01 0.552E-02
DAV: 2 -0.112300362712E+03 -0.26502E-02 -0.10894E-03 224 0.114E-01 0.327E-02
DAV: 3 -0.112301760356E+03 -0.13976E-02 -0.25137E-05 192 0.222E-02 0.190E-02
DAV: 4 -0.112300883431E+03 0.87692E-03 -0.22917E-05 208 0.200E-02 0.577E-03
DAV: 5 -0.112302226327E+03 -0.13429E-02 -0.40210E-06 176 0.941E-03 0.347E-03
DAV: 6 -0.112302188208E+03 0.38119E-04 -0.20996E-06 176 0.642E-03 0.161E-03
DAV: 7 -0.112302264498E+03 -0.76290E-04 -0.46490E-07 200 0.292E-03 0.108E-03
DAV: 8 -0.112302235688E+03 0.28811E-04 -0.14655E-07 176 0.196E-03 0.492E-04
DAV: 9 -0.112302297177E+03 -0.61489E-04 -0.85317E-08 184 0.138E-03 0.300E-04
DAV: 10 -0.112302297669E+03 -0.49170E-06 -0.19804E-08 208 0.690E-04
690 F= -.11230230E+03 E0= -.11230423E+03 d E =-.164889E-03 mag= 2.0000
trial-energy change: -0.000165 1 .order -0.000140 -0.000161 -0.000119
step: 1.0818(harm= 1.0818) dis= 0.00947 next Energy= -112.302440 (dE=-0.307E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289005230E+03 0.13292E-01 -0.42839E-01 208 0.258E+00 0.155E-01
DAV: 2 -0.112296712772E+03 -0.77075E-02 -0.86315E-03 224 0.321E-01 0.921E-02
DAV: 3 -0.112300782780E+03 -0.40700E-02 -0.21261E-04 248 0.620E-02 0.537E-02
DAV: 4 -0.112298465027E+03 0.23178E-02 -0.15394E-04 224 0.520E-02 0.159E-02
DAV: 5 -0.112302109616E+03 -0.36446E-02 -0.29127E-05 224 0.233E-02 0.926E-03
DAV: 6 -0.112302109817E+03 -0.20087E-06 -0.10005E-05 176 0.131E-02
691 F= -.11230211E+03 E0= -.11230404E+03 d E =0.229626E-04 mag= 2.0000
curvature: -9.47 expect dE=-0.698E-02 dE for cont linesearch -0.500E-06
trial: gam= 1.43858 g(F)= 0.737E-03 g(S)= 0.000E+00 ort = 0.229E-04 (trialstep = 0.206E+00)
search vector abs. value= 0.214E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297803775E+03 0.43058E-02 -0.63569E-02 224 0.998E-01 0.586E-02
DAV: 2 -0.112300584537E+03 -0.27808E-02 -0.13107E-03 220 0.125E-01 0.347E-02
DAV: 3 -0.112302054062E+03 -0.14695E-02 -0.27503E-05 200 0.227E-02 0.203E-02
DAV: 4 -0.112301205294E+03 0.84877E-03 -0.19404E-05 192 0.200E-02 0.584E-03
DAV: 5 -0.112302559408E+03 -0.13541E-02 -0.49795E-06 168 0.971E-03 0.307E-03
DAV: 6 -0.112302556386E+03 0.30222E-05 -0.85705E-07 192 0.436E-03
692 F= -.11230256E+03 E0= -.11230449E+03 d E =-.446569E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000447 1 .order -0.000142 -0.000159 -0.000126
step: 0.8247(harm= 0.9905) dis= 0.01076 next Energy= -112.302491 (dE=-0.381E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112287910164E+03 0.14649E-01 -0.57215E-01 208 0.299E+00 0.174E-01
DAV: 2 -0.112296544448E+03 -0.86343E-02 -0.11741E-02 216 0.373E-01 0.104E-01
DAV: 3 -0.112301053627E+03 -0.45092E-02 -0.25819E-04 232 0.679E-02 0.612E-02
DAV: 4 -0.112298557394E+03 0.24962E-02 -0.17629E-04 224 0.589E-02 0.172E-02
DAV: 5 -0.112302530609E+03 -0.39732E-02 -0.40253E-05 224 0.252E-02 0.985E-03
DAV: 6 -0.112302571477E+03 -0.40868E-04 -0.48257E-06 176 0.100E-02 0.520E-03
DAV: 7 -0.112302766921E+03 -0.19544E-03 -0.21175E-06 192 0.628E-03 0.238E-03
DAV: 8 -0.112302735434E+03 0.31487E-04 -0.67332E-07 192 0.377E-03 0.116E-03
DAV: 9 -0.112302898822E+03 -0.16339E-03 -0.33873E-07 192 0.282E-03 0.532E-04
DAV: 10 -0.112302903116E+03 -0.42944E-05 -0.13638E-07 200 0.164E-03
693 F= -.11230290E+03 E0= -.11230484E+03 d E =-.793299E-03 mag= 2.0000
curvature: -13.14 expect dE=-0.800E-02 dE for cont linesearch -0.191E-04
ZBRENT: extrapolating
opt : 1.0760 next Energy= -112.302925 (dE=-0.815E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297136160E+03 0.57627E-02 -0.94391E-02 224 0.122E+00 0.707E-02
DAV: 2 -0.112300487889E+03 -0.33517E-02 -0.19293E-03 224 0.152E-01 0.424E-02
DAV: 3 -0.112302268585E+03 -0.17807E-02 -0.42647E-05 224 0.277E-02 0.247E-02
DAV: 4 -0.112301205921E+03 0.10627E-02 -0.28715E-05 216 0.240E-02 0.689E-03
DAV: 5 -0.112302810678E+03 -0.16048E-02 -0.64466E-06 168 0.109E-02 0.376E-03
DAV: 6 -0.112302861062E+03 -0.50384E-04 -0.11450E-06 184 0.496E-03 0.207E-03
DAV: 7 -0.112302881252E+03 -0.20189E-04 -0.54762E-07 168 0.312E-03 0.989E-04
DAV: 8 -0.112302892302E+03 -0.11051E-04 -0.16572E-07 192 0.200E-03 0.571E-04
DAV: 9 -0.112302956767E+03 -0.64465E-04 -0.10123E-07 192 0.165E-03 0.249E-04
DAV: 10 -0.112302954163E+03 0.26049E-05 -0.32405E-08 192 0.816E-04
694 F= -.11230295E+03 E0= -.11230489E+03 d E =-.844346E-03 mag= 2.0000
curvature: -15.26 expect dE=-0.147E-01 dE for cont linesearch -0.159E-06
trial: gam= 1.32003 g(F)= 0.966E-03 g(S)= 0.000E+00 ort =-0.149E-04 (trialstep = 0.213E+00)
search vector abs. value= 0.382E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112296649179E+03 0.63076E-02 -0.12073E-01 216 0.138E+00 0.800E-02
DAV: 2 -0.112300388585E+03 -0.37394E-02 -0.24484E-03 220 0.170E-01 0.475E-02
DAV: 3 -0.112302360018E+03 -0.19714E-02 -0.52040E-05 232 0.309E-02 0.278E-02
DAV: 4 -0.112301150072E+03 0.12099E-02 -0.38757E-05 224 0.276E-02 0.801E-03
DAV: 5 -0.112303032496E+03 -0.18824E-02 -0.78707E-06 176 0.126E-02 0.445E-03
DAV: 6 -0.112303016444E+03 0.16052E-04 -0.18249E-06 168 0.628E-03 0.230E-03
DAV: 7 -0.112303080585E+03 -0.64141E-04 -0.61191E-07 184 0.319E-03 0.114E-03
DAV: 8 -0.112303065411E+03 0.15175E-04 -0.17015E-07 184 0.206E-03 0.571E-04
DAV: 9 -0.112303144144E+03 -0.78733E-04 -0.10925E-07 200 0.162E-03 0.237E-04
DAV: 10 -0.112303141573E+03 0.25713E-05 -0.25042E-08 200 0.726E-04
695 F= -.11230314E+03 E0= -.11230507E+03 d E =-.187410E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000187 1 .order -0.000178 -0.000201 -0.000155
step: 0.8515(harm= 0.9329) dis= 0.01525 next Energy= -112.303395 (dE=-0.441E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112282610056E+03 0.20534E-01 -0.10865E+00 208 0.413E+00 0.241E-01
DAV: 2 -0.112294669997E+03 -0.12060E-01 -0.22114E-02 224 0.511E-01 0.143E-01
DAV: 3 -0.112300756967E+03 -0.60870E-02 -0.46827E-04 240 0.925E-02 0.838E-02
DAV: 4 -0.112297215068E+03 0.35419E-02 -0.36056E-04 224 0.834E-02 0.242E-02
DAV: 5 -0.112303019652E+03 -0.58046E-02 -0.76224E-05 224 0.368E-02 0.142E-02
DAV: 6 -0.112302865705E+03 0.15395E-03 -0.14073E-05 192 0.165E-02 0.714E-03
DAV: 7 -0.112303250034E+03 -0.38433E-03 -0.32800E-06 192 0.776E-03 0.358E-03
DAV: 8 -0.112303144138E+03 0.10590E-03 -0.13500E-06 184 0.515E-03 0.143E-03
DAV: 9 -0.112303386517E+03 -0.24238E-03 -0.52674E-07 192 0.331E-03 0.734E-04
DAV: 10 -0.112303398590E+03 -0.12073E-04 -0.14551E-07 192 0.176E-03 0.516E-04
DAV: 11 -0.112303423228E+03 -0.24638E-04 -0.12888E-07 200 0.150E-03 0.352E-04
DAV: 12 -0.112303430666E+03 -0.74374E-05 -0.48527E-08 208 0.930E-04
696 F= -.11230343E+03 E0= -.11230536E+03 d E =-.476503E-03 mag= 2.0000
curvature: -18.59 expect dE=-0.257E-01 dE for cont linesearch -0.755E-05
trial: gam= 1.16691 g(F)= 0.138E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.242E+00)
search vector abs. value= 0.537E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295058627E+03 0.83646E-02 -0.22126E-01 216 0.186E+00 0.109E-01
DAV: 2 -0.112300033330E+03 -0.49747E-02 -0.44848E-03 220 0.231E-01 0.640E-02
DAV: 3 -0.112302653075E+03 -0.26197E-02 -0.96469E-05 232 0.420E-02 0.375E-02
DAV: 4 -0.112301095654E+03 0.15574E-02 -0.70262E-05 224 0.361E-02 0.111E-02
DAV: 5 -0.112303546127E+03 -0.24505E-02 -0.14215E-05 184 0.168E-02 0.603E-03
DAV: 6 -0.112303507485E+03 0.38643E-04 -0.37135E-06 176 0.842E-03 0.292E-03
DAV: 7 -0.112303637326E+03 -0.12984E-03 -0.85413E-07 184 0.409E-03 0.168E-03
DAV: 8 -0.112303581582E+03 0.55744E-04 -0.29459E-07 184 0.267E-03 0.764E-04
DAV: 9 -0.112303700244E+03 -0.11866E-03 -0.16149E-07 192 0.187E-03 0.369E-04
DAV: 10 -0.112303700706E+03 -0.46140E-06 -0.42075E-08 200 0.939E-04
697 F= -.11230370E+03 E0= -.11230563E+03 d E =-.270040E-03 mag= 2.0000
trial-energy change: -0.000270 1 .order -0.000279 -0.000371 -0.000187
step: 0.4900(harm= 0.4900) dis= 0.01056 next Energy= -112.303805 (dE=-0.375E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294970688E+03 0.87296E-02 -0.23114E-01 212 0.190E+00 0.111E-01
DAV: 2 -0.112300052833E+03 -0.50821E-02 -0.46879E-03 224 0.236E-01 0.654E-02
DAV: 3 -0.112302727676E+03 -0.26748E-02 -0.10124E-04 232 0.431E-02 0.383E-02
DAV: 4 -0.112301147249E+03 0.15804E-02 -0.73232E-05 224 0.367E-02 0.113E-02
DAV: 5 -0.112303638542E+03 -0.24913E-02 -0.14765E-05 192 0.170E-02 0.614E-03
DAV: 6 -0.112303603612E+03 0.34930E-04 -0.39182E-06 168 0.861E-03 0.297E-03
DAV: 7 -0.112303739507E+03 -0.13590E-03 -0.86774E-07 192 0.409E-03 0.172E-03
DAV: 8 -0.112303681105E+03 0.58402E-04 -0.30900E-07 184 0.274E-03 0.790E-04
DAV: 9 -0.112303803185E+03 -0.12208E-03 -0.16703E-07 192 0.191E-03 0.388E-04
DAV: 10 -0.112303803719E+03 -0.53449E-06 -0.45271E-08 200 0.992E-04
698 F= -.11230380E+03 E0= -.11230574E+03 d E =-.373054E-03 mag= 2.0000
curvature: -8.60 expect dE=-0.130E-01 dE for cont linesearch -0.345E-07
trial: gam= 1.33633 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.147E-04 (trialstep = 0.161E+00)
search vector abs. value= 0.974E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112296508607E+03 0.72946E-02 -0.17867E-01 216 0.167E+00 0.973E-02
DAV: 2 -0.112300840244E+03 -0.43316E-02 -0.36272E-03 224 0.207E-01 0.565E-02
DAV: 3 -0.112303140569E+03 -0.23003E-02 -0.80885E-05 248 0.370E-02 0.332E-02
DAV: 4 -0.112301768863E+03 0.13717E-02 -0.49829E-05 224 0.304E-02 0.956E-03
DAV: 5 -0.112303856397E+03 -0.20875E-02 -0.10946E-05 184 0.143E-02 0.501E-03
DAV: 6 -0.112303885422E+03 -0.29024E-04 -0.20189E-06 176 0.621E-03 0.257E-03
DAV: 7 -0.112303960224E+03 -0.74802E-04 -0.54668E-07 184 0.322E-03 0.139E-03
DAV: 8 -0.112303935049E+03 0.25175E-04 -0.20448E-07 184 0.225E-03 0.617E-04
DAV: 9 -0.112304029154E+03 -0.94105E-04 -0.12407E-07 200 0.172E-03 0.279E-04
DAV: 10 -0.112304026346E+03 0.28078E-05 -0.31181E-08 184 0.783E-04
699 F= -.11230403E+03 E0= -.11230596E+03 d E =-.222627E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000223 1 .order -0.000218 -0.000246 -0.000189
step: 0.6433(harm= 0.6874) dis= 0.01906 next Energy= -112.304330 (dE=-0.527E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112279800881E+03 0.24228E-01 -0.16085E+00 208 0.502E+00 0.292E-01
DAV: 2 -0.112294184039E+03 -0.14383E-01 -0.32744E-02 224 0.622E-01 0.170E-01
DAV: 3 -0.112301280603E+03 -0.70966E-02 -0.72238E-04 248 0.110E-01 0.100E-01
DAV: 4 -0.112297178237E+03 0.41024E-02 -0.46875E-04 224 0.926E-02 0.288E-02
DAV: 5 -0.112303650504E+03 -0.64723E-02 -0.10344E-04 224 0.420E-02 0.157E-02
DAV: 6 -0.112303599939E+03 0.50564E-04 -0.17444E-05 200 0.175E-02 0.793E-03
DAV: 7 -0.112304039888E+03 -0.43995E-03 -0.29066E-06 184 0.816E-03 0.446E-03
DAV: 8 -0.112303932513E+03 0.10738E-03 -0.19038E-06 184 0.621E-03 0.177E-03
DAV: 9 -0.112304228090E+03 -0.29558E-03 -0.71714E-07 200 0.410E-03 0.916E-04
DAV: 10 -0.112304239166E+03 -0.11075E-04 -0.23175E-07 192 0.228E-03 0.645E-04
DAV: 11 -0.112304259761E+03 -0.20595E-04 -0.19237E-07 188 0.185E-03 0.428E-04
DAV: 12 -0.112304271808E+03 -0.12048E-04 -0.10004E-07 200 0.128E-03 0.352E-04
DAV: 13 -0.112304269478E+03 0.23305E-05 -0.76262E-08 216 0.109E-03
700 F= -.11230427E+03 E0= -.11230620E+03 d E =-.465759E-03 mag= 2.0000
curvature: -21.69 expect dE=-0.385E-01 dE for cont linesearch -0.516E-05
trial: gam= 0.94565 g(F)= 0.178E-02 g(S)= 0.000E+00 ort =-0.152E-03 (trialstep = 0.257E+00)
search vector abs. value= 0.886E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293003312E+03 0.11268E-01 -0.42205E-01 224 0.256E+00 0.148E-01
DAV: 2 -0.112299726874E+03 -0.67236E-02 -0.86391E-03 224 0.319E-01 0.863E-02
DAV: 3 -0.112303232500E+03 -0.35056E-02 -0.19684E-04 248 0.557E-02 0.508E-02
DAV: 4 -0.112301213852E+03 0.20186E-02 -0.11292E-04 232 0.468E-02 0.144E-02
DAV: 5 -0.112304326496E+03 -0.31126E-02 -0.25619E-05 208 0.203E-02 0.782E-03
DAV: 6 -0.112304356572E+03 -0.30076E-04 -0.32071E-06 184 0.852E-03 0.417E-03
DAV: 7 -0.112304486422E+03 -0.12985E-03 -0.15190E-06 184 0.521E-03 0.193E-03
DAV: 8 -0.112304465384E+03 0.21037E-04 -0.42088E-07 192 0.324E-03 0.107E-03
DAV: 9 -0.112304589854E+03 -0.12447E-03 -0.32267E-07 188 0.300E-03 0.425E-04
DAV: 10 -0.112304596327E+03 -0.64728E-05 -0.11068E-07 200 0.152E-03
701 F= -.11230460E+03 E0= -.11230653E+03 d E =-.326849E-03 mag= 2.0000
trial-energy change: -0.000327 1 .order -0.000345 -0.000420 -0.000270
step: 0.7179(harm= 0.7179) dis= 0.02042 next Energy= -112.304856 (dE=-0.586E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112283042968E+03 0.21547E-01 -0.13522E+00 208 0.459E+00 0.265E-01
DAV: 2 -0.112295893269E+03 -0.12850E-01 -0.27701E-02 224 0.570E-01 0.155E-01
DAV: 3 -0.112302248900E+03 -0.63556E-02 -0.62426E-04 240 0.995E-02 0.910E-02
DAV: 4 -0.112298666321E+03 0.35826E-02 -0.36411E-04 224 0.843E-02 0.257E-02
DAV: 5 -0.112304281294E+03 -0.56150E-02 -0.85562E-05 224 0.365E-02 0.143E-02
DAV: 6 -0.112304346184E+03 -0.64890E-04 -0.10562E-05 176 0.151E-02 0.745E-03
DAV: 7 -0.112304619298E+03 -0.27311E-03 -0.38949E-06 192 0.836E-03 0.355E-03
DAV: 8 -0.112304551311E+03 0.67987E-04 -0.12251E-06 184 0.529E-03 0.179E-03
DAV: 9 -0.112304794803E+03 -0.24349E-03 -0.84861E-07 184 0.459E-03 0.777E-04
DAV: 10 -0.112304817031E+03 -0.22228E-04 -0.28585E-07 204 0.238E-03 0.623E-04
DAV: 11 -0.112304831734E+03 -0.14702E-04 -0.15394E-07 192 0.153E-03 0.350E-04
DAV: 12 -0.112304843422E+03 -0.11688E-04 -0.10700E-07 184 0.122E-03 0.314E-04
DAV: 13 -0.112304841501E+03 0.19206E-05 -0.83702E-08 216 0.118E-03
702 F= -.11230484E+03 E0= -.11230677E+03 d E =-.572023E-03 mag= 2.0000
curvature: -19.47 expect dE=-0.363E-01 dE for cont linesearch -0.505E-05
trial: gam= 0.87368 g(F)= 0.186E-02 g(S)= 0.000E+00 ort = 0.152E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.697E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291257538E+03 0.13586E-01 -0.62234E-01 224 0.311E+00 0.180E-01
DAV: 2 -0.112299377784E+03 -0.81202E-02 -0.12886E-02 224 0.388E-01 0.107E-01
DAV: 3 -0.112303569710E+03 -0.41919E-02 -0.30050E-04 240 0.702E-02 0.635E-02
DAV: 4 -0.112301131190E+03 0.24385E-02 -0.18918E-04 224 0.608E-02 0.186E-02
DAV: 5 -0.112304769959E+03 -0.36388E-02 -0.43991E-05 232 0.261E-02 0.107E-02
DAV: 6 -0.112304849209E+03 -0.79250E-04 -0.62233E-06 184 0.117E-02 0.543E-03
DAV: 7 -0.112305012401E+03 -0.16319E-03 -0.25477E-06 184 0.663E-03 0.249E-03
DAV: 8 -0.112304979043E+03 0.33359E-04 -0.64060E-07 192 0.387E-03 0.134E-03
DAV: 9 -0.112305135685E+03 -0.15664E-03 -0.44759E-07 192 0.343E-03 0.532E-04
DAV: 10 -0.112305148847E+03 -0.13162E-04 -0.14108E-07 200 0.171E-03 0.419E-04
DAV: 11 -0.112305158863E+03 -0.10016E-04 -0.68072E-08 192 0.113E-03 0.226E-04
DAV: 12 -0.112305167071E+03 -0.82078E-05 -0.41370E-08 200 0.862E-04
703 F= -.11230517E+03 E0= -.11230710E+03 d E =-.325569E-03 mag= 2.0000
trial-energy change: -0.000326 1 .order -0.000343 -0.000698 0.000013
step: 0.3433(harm= 0.3433) dis= 0.00843 next Energy= -112.305184 (dE=-0.343E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112304977352E+03 0.18151E-03 -0.19392E-04 224 0.551E-02 0.319E-03
DAV: 2 -0.112305102127E+03 -0.12478E-03 -0.39351E-06 200 0.793E-03 0.179E-03
DAV: 3 -0.112305140803E+03 -0.38676E-04 -0.39146E-07 184 0.268E-03 0.101E-03
DAV: 4 -0.112305108935E+03 0.31868E-04 -0.12047E-07 176 0.160E-03 0.395E-04
DAV: 5 -0.112305168209E+03 -0.59274E-04 -0.76225E-08 224 0.141E-03 0.181E-04
DAV: 6 -0.112305166823E+03 0.13863E-05 -0.13942E-08 192 0.495E-04
704 F= -.11230517E+03 E0= -.11230710E+03 d E =-.325322E-03 mag= 2.0000
curvature: -6.00 expect dE=-0.817E-02 dE for cont linesearch -0.371E-08
trial: gam= 0.83734 g(F)= 0.136E-02 g(S)= 0.000E+00 ort = 0.657E-05 (trialstep = 0.348E+00)
search vector abs. value= 0.503E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294019971E+03 0.11148E-01 -0.44161E-01 208 0.262E+00 0.153E-01
DAV: 2 -0.112300697754E+03 -0.66778E-02 -0.90082E-03 224 0.325E-01 0.900E-02
DAV: 3 -0.112304166200E+03 -0.34684E-02 -0.18842E-04 240 0.567E-02 0.535E-02
DAV: 4 -0.112302007130E+03 0.21591E-02 -0.13859E-04 224 0.518E-02 0.153E-02
DAV: 5 -0.112305280239E+03 -0.32731E-02 -0.31950E-05 232 0.226E-02 0.925E-03
DAV: 6 -0.112305308129E+03 -0.27890E-04 -0.40699E-06 192 0.923E-03 0.522E-03
DAV: 7 -0.112305378575E+03 -0.70446E-04 -0.24316E-06 192 0.632E-03 0.219E-03
DAV: 8 -0.112305365841E+03 0.12734E-04 -0.58754E-07 184 0.360E-03 0.121E-03
DAV: 9 -0.112305482444E+03 -0.11660E-03 -0.31119E-07 192 0.282E-03 0.498E-04
DAV: 10 -0.112305497284E+03 -0.14840E-04 -0.10688E-07 200 0.156E-03 0.337E-04
DAV: 11 -0.112305505499E+03 -0.82144E-05 -0.43888E-08 180 0.930E-04
705 F= -.11230551E+03 E0= -.11230744E+03 d E =-.338676E-03 mag= 2.0000
trial-energy change: -0.000339 1 .order -0.000357 -0.000476 -0.000238
step: 0.6949(harm= 0.6949) dis= 0.01415 next Energy= -112.305642 (dE=-0.475E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294181418E+03 0.11316E-01 -0.43779E-01 208 0.261E+00 0.153E-01
DAV: 2 -0.112300822384E+03 -0.66410E-02 -0.89318E-03 224 0.324E-01 0.897E-02
DAV: 3 -0.112304276162E+03 -0.34538E-02 -0.18684E-04 240 0.566E-02 0.533E-02
DAV: 4 -0.112302122411E+03 0.21538E-02 -0.13732E-04 224 0.516E-02 0.153E-02
DAV: 5 -0.112305380501E+03 -0.32581E-02 -0.31537E-05 216 0.225E-02 0.918E-03
DAV: 6 -0.112305402572E+03 -0.22071E-04 -0.41528E-06 176 0.931E-03 0.521E-03
DAV: 7 -0.112305476102E+03 -0.73530E-04 -0.26102E-06 184 0.651E-03 0.220E-03
DAV: 8 -0.112305463370E+03 0.12732E-04 -0.61120E-07 192 0.368E-03 0.125E-03
DAV: 9 -0.112305578602E+03 -0.11523E-03 -0.31786E-07 184 0.288E-03 0.493E-04
DAV: 10 -0.112305593141E+03 -0.14538E-04 -0.11377E-07 200 0.162E-03 0.345E-04
DAV: 11 -0.112305602339E+03 -0.91986E-05 -0.44983E-08 184 0.944E-04
706 F= -.11230560E+03 E0= -.11230753E+03 d E =-.435516E-03 mag= 2.0000
curvature: -12.77 expect dE=-0.130E-01 dE for cont linesearch -0.423E-06
trial: gam= 0.63471 g(F)= 0.102E-02 g(S)= 0.000E+00 ort =-0.408E-04 (trialstep = 0.418E+00)
search vector abs. value= 0.212E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297184278E+03 0.84089E-02 -0.27584E-01 208 0.208E+00 0.124E-01
DAV: 2 -0.112302213963E+03 -0.50297E-02 -0.56918E-03 224 0.263E-01 0.722E-02
DAV: 3 -0.112304862113E+03 -0.26482E-02 -0.12883E-04 240 0.496E-02 0.427E-02
DAV: 4 -0.112303214798E+03 0.16473E-02 -0.10573E-04 224 0.445E-02 0.129E-02
DAV: 5 -0.112305652400E+03 -0.24376E-02 -0.20524E-05 192 0.202E-02 0.774E-03
DAV: 6 -0.112305639855E+03 0.12545E-04 -0.71336E-06 184 0.112E-02 0.371E-03
DAV: 7 -0.112305744765E+03 -0.10491E-03 -0.15168E-06 192 0.519E-03 0.214E-03
DAV: 8 -0.112305697876E+03 0.46888E-04 -0.52188E-07 184 0.367E-03 0.934E-04
DAV: 9 -0.112305812702E+03 -0.11483E-03 -0.26534E-07 192 0.241E-03 0.493E-04
DAV: 10 -0.112305808886E+03 0.38155E-05 -0.62480E-08 200 0.124E-03
707 F= -.11230581E+03 E0= -.11230774E+03 d E =-.206547E-03 mag= 2.0000
trial-energy change: -0.000207 1 .order -0.000219 -0.000415 -0.000023
step: 0.4424(harm= 0.4424) dis= 0.00565 next Energy= -112.305822 (dE=-0.220E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112305378731E+03 0.43397E-03 -0.97743E-04 224 0.124E-01 0.738E-03
DAV: 2 -0.112305658061E+03 -0.27933E-03 -0.18992E-05 216 0.160E-02 0.412E-03
DAV: 3 -0.112305770582E+03 -0.11252E-03 -0.12662E-06 192 0.483E-03 0.237E-03
DAV: 4 -0.112305674391E+03 0.96191E-04 -0.49790E-07 184 0.334E-03 0.796E-04
DAV: 5 -0.112305822461E+03 -0.14807E-03 -0.28984E-07 192 0.276E-03 0.418E-04
DAV: 6 -0.112305817617E+03 0.48444E-05 -0.46150E-08 192 0.899E-04
708 F= -.11230582E+03 E0= -.11230775E+03 d E =-.215277E-03 mag= 2.0000
curvature: -4.72 expect dE=-0.316E-02 dE for cont linesearch -0.215E-07
trial: gam= 0.60568 g(F)= 0.670E-03 g(S)= 0.000E+00 ort =-0.982E-05 (trialstep = 0.423E+00)
search vector abs. value= 0.844E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300720520E+03 0.51019E-02 -0.11432E-01 208 0.135E+00 0.788E-02
DAV: 2 -0.112303777210E+03 -0.30567E-02 -0.23897E-03 224 0.172E-01 0.476E-02
DAV: 3 -0.112305423523E+03 -0.16463E-02 -0.65213E-05 232 0.353E-02 0.280E-02
DAV: 4 -0.112304438036E+03 0.98549E-03 -0.45633E-05 224 0.288E-02 0.893E-03
DAV: 5 -0.112305765343E+03 -0.13273E-02 -0.84224E-06 192 0.135E-02 0.505E-03
DAV: 6 -0.112305827855E+03 -0.62512E-04 -0.39424E-06 192 0.854E-03 0.240E-03
DAV: 7 -0.112305909932E+03 -0.82077E-04 -0.73446E-07 184 0.427E-03 0.149E-03
DAV: 8 -0.112305870236E+03 0.39696E-04 -0.49226E-07 176 0.344E-03 0.874E-04
DAV: 9 -0.112305945316E+03 -0.75080E-04 -0.14759E-07 192 0.188E-03 0.580E-04
DAV: 10 -0.112305939783E+03 0.55330E-05 -0.45539E-08 200 0.106E-03
709 F= -.11230594E+03 E0= -.11230787E+03 d E =-.122167E-03 mag= 2.0000
trial-energy change: -0.000122 1 .order -0.000122 -0.000280 0.000037
step: 0.3729(harm= 0.3729) dis= 0.00278 next Energy= -112.305941 (dE=-0.124E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112305405047E+03 0.54027E-03 -0.15742E-03 224 0.158E-01 0.926E-03
DAV: 2 -0.112305738067E+03 -0.33302E-03 -0.32578E-05 216 0.206E-02 0.546E-03
DAV: 3 -0.112305900804E+03 -0.16274E-03 -0.13253E-06 184 0.530E-03 0.321E-03
DAV: 4 -0.112305775469E+03 0.12533E-03 -0.89314E-07 176 0.425E-03 0.105E-03
DAV: 5 -0.112305953326E+03 -0.17786E-03 -0.37491E-07 224 0.316E-03 0.648E-04
DAV: 6 -0.112305949803E+03 0.35228E-05 -0.67196E-08 192 0.137E-03
710 F= -.11230595E+03 E0= -.11230788E+03 d E =-.132187E-03 mag= 2.0000
curvature: -2.37 expect dE=-0.130E-02 dE for cont linesearch -0.180E-07
trial: gam= 0.84480 g(F)= 0.547E-03 g(S)= 0.000E+00 ort = 0.800E-05 (trialstep = 0.413E+00)
search vector abs. value= 0.659E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112301807041E+03 0.41463E-02 -0.76079E-02 224 0.110E+00 0.636E-02
DAV: 2 -0.112304325869E+03 -0.25188E-02 -0.15314E-03 224 0.137E-01 0.390E-02
DAV: 3 -0.112305652964E+03 -0.13271E-02 -0.40956E-05 232 0.264E-02 0.227E-02
DAV: 4 -0.112304873298E+03 0.77967E-03 -0.25964E-05 208 0.218E-02 0.689E-03
DAV: 5 -0.112306036821E+03 -0.11635E-02 -0.50569E-06 184 0.105E-02 0.373E-03
DAV: 6 -0.112306025199E+03 0.11623E-04 -0.21163E-06 200 0.666E-03 0.175E-03
DAV: 7 -0.112306087528E+03 -0.62330E-04 -0.43511E-07 184 0.294E-03 0.109E-03
DAV: 8 -0.112306053547E+03 0.33981E-04 -0.18399E-07 184 0.216E-03 0.511E-04
DAV: 9 -0.112306120131E+03 -0.66584E-04 -0.91494E-08 200 0.142E-03 0.304E-04
DAV: 10 -0.112306117825E+03 0.23060E-05 -0.26102E-08 208 0.736E-04
711 F= -.11230612E+03 E0= -.11230805E+03 d E =-.168022E-03 mag= 2.0000
trial-energy change: -0.000168 1 .order -0.000167 -0.000228 -0.000106
step: 0.7722(harm= 0.7722) dis= 0.00478 next Energy= -112.306164 (dE=-0.214E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112302436744E+03 0.36834E-02 -0.57797E-02 224 0.962E-01 0.555E-02
DAV: 2 -0.112304620430E+03 -0.21837E-02 -0.11647E-03 224 0.119E-01 0.340E-02
DAV: 3 -0.112305772382E+03 -0.11520E-02 -0.30622E-05 224 0.232E-02 0.198E-02
DAV: 4 -0.112305079508E+03 0.69287E-03 -0.20330E-05 200 0.196E-02 0.604E-03
DAV: 5 -0.112306098722E+03 -0.10192E-02 -0.45828E-06 176 0.983E-03 0.332E-03
DAV: 6 -0.112306098769E+03 -0.47262E-07 -0.15550E-06 188 0.599E-03
712 F= -.11230610E+03 E0= -.11230803E+03 d E =-.148966E-03 mag= 2.0000
curvature: -4.59 expect dE=-0.139E-02 dE for cont linesearch -0.139E-07
trial: gam= 0.53006 g(F)= 0.302E-03 g(S)= 0.000E+00 ort = 0.446E-05 (trialstep = 0.485E+00)
search vector abs. value= 0.216E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112303514046E+03 0.25847E-02 -0.38176E-02 216 0.784E-01 0.502E-02
DAV: 2 -0.112305138545E+03 -0.16245E-02 -0.82978E-04 220 0.103E-01 0.273E-02
DAV: 3 -0.112306005734E+03 -0.86719E-03 -0.26807E-05 192 0.216E-02 0.160E-02
DAV: 4 -0.112305513993E+03 0.49174E-03 -0.12903E-05 184 0.160E-02 0.532E-03
DAV: 5 -0.112306162233E+03 -0.64824E-03 -0.36457E-06 176 0.859E-03 0.284E-03
DAV: 6 -0.112306221874E+03 -0.59641E-04 -0.94149E-07 192 0.489E-03 0.146E-03
DAV: 7 -0.112306230857E+03 -0.89825E-05 -0.35808E-07 184 0.242E-03
713 F= -.11230623E+03 E0= -.11230816E+03 d E =-.132087E-03 mag= 2.0000
trial-energy change: -0.000132 1 .order -0.000088 -0.000147 -0.000029
step: 0.5198(harm= 0.6042) dis= 0.00162 next Energy= -112.306232 (dE=-0.133E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112306061053E+03 0.16082E-03 -0.20323E-04 240 0.573E-02 0.379E-03
DAV: 2 -0.112306190247E+03 -0.12919E-03 -0.40344E-06 184 0.782E-03 0.186E-03
DAV: 3 -0.112306232471E+03 -0.42224E-04 -0.50632E-07 192 0.337E-03 0.105E-03
DAV: 4 -0.112306202657E+03 0.29814E-04 -0.17547E-07 184 0.204E-03 0.442E-04
DAV: 5 -0.112306263294E+03 -0.60637E-04 -0.12955E-07 208 0.187E-03 0.233E-04
DAV: 6 -0.112306258538E+03 0.47566E-05 -0.19826E-08 200 0.633E-04
714 F= -.11230626E+03 E0= -.11230819E+03 d E =-.159768E-03 mag= 2.0000
curvature: -1.08 expect dE=-0.278E-03 dE for cont linesearch -0.988E-06
trial: gam= 0.71814 g(F)= 0.258E-03 g(S)= 0.000E+00 ort = 0.445E-04 (trialstep = 0.492E+00)
search vector abs. value= 0.143E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112304241259E+03 0.20220E-02 -0.25855E-02 232 0.643E-01 0.404E-02
DAV: 2 -0.112305482522E+03 -0.12413E-02 -0.59335E-04 224 0.858E-02 0.242E-02
DAV: 3 -0.112306156849E+03 -0.67433E-03 -0.21714E-05 216 0.201E-02 0.144E-02
DAV: 4 -0.112305767165E+03 0.38968E-03 -0.10515E-05 180 0.139E-02 0.489E-03
DAV: 5 -0.112306185440E+03 -0.41828E-03 -0.27764E-06 176 0.750E-03 0.254E-03
DAV: 6 -0.112306287894E+03 -0.10245E-03 -0.72472E-07 200 0.428E-03 0.114E-03
DAV: 7 -0.112306301504E+03 -0.13611E-04 -0.20189E-07 184 0.197E-03 0.677E-04
DAV: 8 -0.112306293818E+03 0.76858E-05 -0.88162E-08 176 0.155E-03
715 F= -.11230629E+03 E0= -.11230823E+03 d E =-.352809E-04 mag= 2.0000
trial-energy change: -0.000035 1 .order -0.000056 -0.000143 0.000030
step: 0.4065(harm= 0.4065) dis= 0.00100 next Energy= -112.306318 (dE=-0.590E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112305999617E+03 0.30189E-03 -0.77395E-04 232 0.111E-01 0.696E-03
DAV: 2 -0.112306204255E+03 -0.20464E-03 -0.16952E-05 216 0.153E-02 0.405E-03
DAV: 3 -0.112306289335E+03 -0.85080E-04 -0.12134E-06 184 0.473E-03 0.235E-03
DAV: 4 -0.112306216340E+03 0.72995E-04 -0.63460E-07 192 0.328E-03 0.910E-04
DAV: 5 -0.112306318945E+03 -0.10260E-03 -0.23387E-07 224 0.243E-03 0.521E-04
DAV: 6 -0.112306316615E+03 0.23298E-05 -0.61143E-08 192 0.128E-03
716 F= -.11230632E+03 E0= -.11230825E+03 d E =-.580773E-04 mag= 2.0000
curvature: -1.00 expect dE=-0.215E-03 dE for cont linesearch -0.184E-08
trial: gam= 1.01284 g(F)= 0.214E-03 g(S)= 0.000E+00 ort = 0.162E-05 (trialstep = 0.403E+00)
search vector abs. value= 0.169E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112304554531E+03 0.17644E-02 -0.17190E-02 224 0.522E-01 0.327E-02
DAV: 2 -0.112305645984E+03 -0.10915E-02 -0.37223E-04 224 0.682E-02 0.196E-02
DAV: 3 -0.112306214256E+03 -0.56827E-03 -0.11936E-05 176 0.159E-02 0.114E-02
DAV: 4 -0.112305886134E+03 0.32812E-03 -0.92276E-06 180 0.126E-02 0.381E-03
DAV: 5 -0.112306328052E+03 -0.44192E-03 -0.23788E-06 176 0.717E-03 0.229E-03
DAV: 6 -0.112306330561E+03 -0.25081E-05 -0.67197E-07 192 0.457E-03
717 F= -.11230633E+03 E0= -.11230826E+03 d E =-.139457E-04 mag= 2.0000
trial-energy change: -0.000014 1 .order -0.000061 -0.000087 -0.000035
step: 0.6681(harm= 0.6681) dis= 0.00171 next Energy= -112.306389 (dE=-0.722E-04)
reached required accuracy - stopping structural energy minimisation