Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, 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
-----------------------------------------------------------------------------
| |
| 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
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 0.500884057292E+03 0.50088E+03 -0.87682E+03 240 0.402E+02
DAV: 2 0.203875595875E+03 -0.29701E+03 -0.27141E+03 352 0.804E+01
DAV: 3 -0.404033189271E+02 -0.24428E+03 -0.23517E+03 336 0.799E+01
DAV: 4 -0.933993556070E+02 -0.52996E+02 -0.51278E+02 284 0.497E+01
DAV: 5 -0.950862491468E+02 -0.16869E+01 -0.16798E+01 296 0.108E+01 0.297E+01
DAV: 6 -0.434219391313E+02 0.51664E+02 -0.13919E+02 244 0.349E+01 0.185E+01
DAV: 7 -0.681224614063E+02 -0.24701E+02 -0.36961E+01 280 0.193E+01 0.137E+01
DAV: 8 -0.757570777534E+02 -0.76346E+01 -0.95319E+00 256 0.114E+01 0.738E+00
DAV: 9 -0.850670877844E+02 -0.93100E+01 -0.52153E+00 256 0.683E+00 0.521E+00
DAV: 10 -0.906563973889E+02 -0.55893E+01 -0.15216E+00 280 0.462E+00 0.316E+00
DAV: 11 -0.958377340836E+02 -0.51813E+01 -0.15243E+00 272 0.337E+00 0.246E+00
DAV: 12 -0.983564691594E+02 -0.25187E+01 -0.70146E-01 240 0.244E+00 0.196E+00
DAV: 13 -0.101412419562E+03 -0.30560E+01 -0.97004E-01 228 0.239E+00 0.148E+00
DAV: 14 -0.103226373022E+03 -0.18140E+01 -0.65017E-01 240 0.185E+00 0.110E+00
DAV: 15 -0.104309856127E+03 -0.10835E+01 -0.31883E-01 216 0.147E+00 0.817E-01
DAV: 16 -0.104863780537E+03 -0.55392E+00 -0.78648E-02 272 0.713E-01 0.660E-01
DAV: 17 -0.105518311578E+03 -0.65453E+00 -0.66259E-02 240 0.652E-01 0.479E-01
DAV: 18 -0.105863973674E+03 -0.34566E+00 -0.13446E-02 296 0.364E-01 0.392E-01
DAV: 19 -0.106065690562E+03 -0.20172E+00 -0.43471E-03 264 0.208E-01 0.303E-01
DAV: 20 -0.106279727461E+03 -0.21404E+00 -0.44947E-03 248 0.208E-01 0.234E-01
DAV: 21 -0.106372453087E+03 -0.92726E-01 -0.18185E-03 280 0.121E-01 0.183E-01
DAV: 22 -0.106462667582E+03 -0.90214E-01 -0.27427E-03 264 0.144E-01 0.107E-01
DAV: 23 -0.106503735740E+03 -0.41068E-01 -0.55277E-04 264 0.702E-02 0.832E-02
DAV: 24 -0.106515399771E+03 -0.11664E-01 -0.10258E-04 288 0.341E-02 0.611E-02
DAV: 25 -0.106527121695E+03 -0.11722E-01 -0.16006E-04 248 0.362E-02 0.381E-02
DAV: 26 -0.106531187940E+03 -0.40662E-02 -0.91784E-05 248 0.262E-02 0.283E-02
DAV: 27 -0.106538574145E+03 -0.73862E-02 -0.48673E-05 232 0.204E-02 0.185E-02
DAV: 28 -0.106547701371E+03 -0.91272E-02 -0.33278E-05 228 0.181E-02 0.121E-02
DAV: 29 -0.106553253492E+03 -0.55521E-02 -0.87897E-06 176 0.105E-02 0.916E-03
DAV: 30 -0.106560123255E+03 -0.68698E-02 -0.11188E-05 184 0.995E-03 0.592E-03
DAV: 31 -0.106564822071E+03 -0.46988E-02 -0.12275E-05 192 0.893E-03 0.375E-03
DAV: 32 -0.106566679144E+03 -0.18571E-02 -0.75851E-06 224 0.670E-03 0.221E-03
DAV: 33 -0.106567454996E+03 -0.77585E-03 -0.40463E-06 224 0.502E-03 0.117E-03
DAV: 34 -0.106567744706E+03 -0.28971E-03 -0.13680E-06 216 0.321E-03 0.728E-04
DAV: 35 -0.106567903002E+03 -0.15830E-03 -0.94249E-07 240 0.232E-03 0.396E-04
DAV: 36 -0.106567985544E+03 -0.82542E-04 -0.59164E-07 240 0.181E-03 0.208E-04
DAV: 37 -0.106568003959E+03 -0.18415E-04 -0.21477E-07 232 0.105E-03 0.135E-04
DAV: 38 -0.106568013446E+03 -0.94877E-05 -0.10847E-07 224 0.700E-04
1 F= -.10656801E+03 E0= -.10657260E+03 d E =-.106568E+03 mag= 1.9299
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.678E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.678E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.102415544902E+03 0.41525E+01 -0.71991E+02 208 0.104E+02 0.155E+01
DAV: 2 -0.104456140372E+03 -0.20406E+01 -0.30474E+01 272 0.204E+01 0.591E+00
DAV: 3 -0.104211959934E+03 0.24418E+00 -0.23083E+00 280 0.554E+00 0.299E+00
DAV: 4 -0.104236281850E+03 -0.24322E-01 -0.64773E-01 264 0.313E+00 0.173E+00
DAV: 5 -0.104261699868E+03 -0.25418E-01 -0.11290E-01 288 0.139E+00 0.731E-01
DAV: 6 -0.104285249253E+03 -0.23549E-01 -0.47503E-02 240 0.782E-01 0.413E-01
DAV: 7 -0.104300071901E+03 -0.14823E-01 -0.12087E-02 280 0.389E-01 0.179E-01
DAV: 8 -0.104311772823E+03 -0.11701E-01 -0.19238E-03 248 0.154E-01 0.925E-02
DAV: 9 -0.104323471464E+03 -0.11699E-01 -0.69127E-04 228 0.959E-02 0.482E-02
DAV: 10 -0.104331613233E+03 -0.81418E-02 -0.32789E-04 280 0.720E-02 0.325E-02
DAV: 11 -0.104338596317E+03 -0.69831E-02 -0.25377E-04 240 0.605E-02 0.229E-02
DAV: 12 -0.104344219273E+03 -0.56230E-02 -0.17521E-04 232 0.427E-02 0.160E-02
DAV: 13 -0.104349041059E+03 -0.48218E-02 -0.17156E-04 240 0.373E-02 0.924E-03
DAV: 14 -0.104351360031E+03 -0.23190E-02 -0.71078E-05 260 0.243E-02 0.649E-03
DAV: 15 -0.104352733981E+03 -0.13740E-02 -0.26203E-05 216 0.143E-02 0.464E-03
DAV: 16 -0.104353824653E+03 -0.10907E-02 -0.18504E-05 212 0.998E-03 0.283E-03
DAV: 17 -0.104354392946E+03 -0.56829E-03 -0.71571E-06 200 0.655E-03 0.198E-03
DAV: 18 -0.104354675438E+03 -0.28249E-03 -0.35277E-06 224 0.452E-03 0.139E-03
DAV: 19 -0.104354863199E+03 -0.18776E-03 -0.20834E-06 192 0.357E-03 0.917E-04
DAV: 20 -0.104354971170E+03 -0.10797E-03 -0.12334E-06 208 0.280E-03 0.701E-04
DAV: 21 -0.104355028016E+03 -0.56846E-04 -0.52753E-07 208 0.192E-03 0.470E-04
DAV: 22 -0.104355080543E+03 -0.52527E-04 -0.43211E-07 216 0.181E-03 0.441E-04
DAV: 23 -0.104355112299E+03 -0.31756E-04 -0.19564E-07 216 0.122E-03 0.324E-04
DAV: 24 -0.104355139487E+03 -0.27188E-04 -0.13870E-07 208 0.115E-03 0.231E-04
DAV: 25 -0.104355157993E+03 -0.18506E-04 -0.65605E-08 216 0.733E-04 0.223E-04
DAV: 26 -0.104355176026E+03 -0.18033E-04 -0.53037E-08 184 0.626E-04 0.138E-04
DAV: 27 -0.104355190227E+03 -0.14201E-04 -0.37549E-08 216 0.516E-04 0.102E-04
DAV: 28 -0.104355201119E+03 -0.10892E-04 -0.22776E-08 208 0.372E-04 0.835E-05
DAV: 29 -0.104355208942E+03 -0.78223E-05 -0.16408E-08 208 0.328E-04
2 F= -.10435521E+03 E0= -.10435715E+03 d E =0.221280E+01 mag= 1.9998
trial-energy change: 2.212805 1 .order 5.278616 -6.779951 17.337183
step: 0.4712(harm= 0.2811) dis= 0.09020 next Energy= -108.485979 (dE=-0.192E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108315135203E+03 -0.39599E+01 -0.21751E+02 220 0.587E+01 0.695E+00
DAV: 2 -0.108445678625E+03 -0.13054E+00 -0.11066E+01 244 0.109E+01 0.437E+00
DAV: 3 -0.108343348520E+03 0.10233E+00 -0.89835E-01 272 0.360E+00 0.288E+00
DAV: 4 -0.108309428567E+03 0.33920E-01 -0.15149E-01 256 0.149E+00 0.195E+00
DAV: 5 -0.108307902294E+03 0.15263E-02 -0.13414E-01 248 0.117E+00 0.114E+00
DAV: 6 -0.108318048320E+03 -0.10146E-01 -0.85947E-02 244 0.905E-01 0.336E-01
DAV: 7 -0.108332646792E+03 -0.14598E-01 -0.11135E-02 272 0.396E-01 0.162E-01
DAV: 8 -0.108341297759E+03 -0.86510E-02 -0.22470E-03 224 0.164E-01 0.119E-01
DAV: 9 -0.108345668203E+03 -0.43704E-02 -0.42715E-04 248 0.687E-02 0.524E-02
DAV: 10 -0.108350515719E+03 -0.48475E-02 -0.20708E-04 224 0.506E-02 0.282E-02
DAV: 11 -0.108354405671E+03 -0.38900E-02 -0.97226E-05 240 0.332E-02 0.207E-02
DAV: 12 -0.108356967125E+03 -0.25615E-02 -0.53188E-05 256 0.236E-02 0.127E-02
DAV: 13 -0.108359450776E+03 -0.24837E-02 -0.42395E-05 216 0.200E-02 0.854E-03
DAV: 14 -0.108361961780E+03 -0.25110E-02 -0.85975E-05 232 0.248E-02 0.559E-03
DAV: 15 -0.108362711954E+03 -0.75017E-03 -0.23786E-05 248 0.131E-02 0.382E-03
DAV: 16 -0.108363123014E+03 -0.41106E-03 -0.62667E-06 180 0.730E-03 0.235E-03
DAV: 17 -0.108363373757E+03 -0.25074E-03 -0.60850E-06 184 0.580E-03 0.170E-03
DAV: 18 -0.108363482846E+03 -0.10909E-03 -0.23308E-06 208 0.403E-03 0.114E-03
DAV: 19 -0.108363577432E+03 -0.94586E-04 -0.19769E-06 204 0.348E-03 0.697E-04
DAV: 20 -0.108363634567E+03 -0.57135E-04 -0.11413E-06 192 0.264E-03 0.477E-04
DAV: 21 -0.108363662492E+03 -0.27925E-04 -0.47617E-07 216 0.173E-03 0.363E-04
DAV: 22 -0.108363683215E+03 -0.20723E-04 -0.22775E-07 196 0.124E-03 0.202E-04
DAV: 23 -0.108363697600E+03 -0.14384E-04 -0.13845E-07 216 0.944E-04 0.166E-04
DAV: 24 -0.108363702406E+03 -0.48067E-05 -0.41675E-08 224 0.521E-04
3 F= -.10836370E+03 E0= -.10836762E+03 d E =-.179569E+01 mag= 2.0000
curvature: -0.13 expect dE=-0.996E+00 dE for cont linesearch -0.193E-03
trial: gam= 1.13817 g(F)= 0.762E+01 g(S)= 0.000E+00 ort =-0.999E-01 (trialstep = 0.375E+00)
search vector abs. value= 0.162E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108746325414E+03 -0.38263E+00 -0.19801E+02 208 0.563E+01 0.731E+00
DAV: 2 -0.109165471327E+03 -0.41915E+00 -0.64917E+00 268 0.934E+00 0.266E+00
DAV: 3 -0.109224936139E+03 -0.59465E-01 -0.43002E-01 248 0.261E+00 0.160E+00
DAV: 4 -0.109242332305E+03 -0.17396E-01 -0.91225E-02 248 0.131E+00 0.947E-01
DAV: 5 -0.109254819126E+03 -0.12487E-01 -0.26163E-02 248 0.753E-01 0.390E-01
DAV: 6 -0.109261680236E+03 -0.68611E-02 -0.14416E-02 248 0.459E-01 0.216E-01
DAV: 7 -0.109265535871E+03 -0.38556E-02 -0.27456E-03 240 0.214E-01 0.102E-01
DAV: 8 -0.109269476118E+03 -0.39402E-02 -0.69701E-04 224 0.974E-02 0.693E-02
DAV: 9 -0.109272883937E+03 -0.34078E-02 -0.48030E-04 240 0.694E-02 0.691E-02
DAV: 10 -0.109273069415E+03 -0.18548E-03 -0.54270E-05 304 0.258E-02 0.692E-02
DAV: 11 -0.109273065685E+03 0.37298E-05 -0.15306E-06 248 0.502E-03
4 F= -.10927307E+03 E0= -.10927729E+03 d E =-.909363E+00 mag= 2.0000
trial-energy change: -0.909363 1 .order -0.912249 -2.812848 0.988349
step: 0.2774(harm= 0.2774) dis= 0.05747 next Energy= -109.404442 (dE=-0.104E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109385210663E+03 -0.11214E+00 -0.13357E+01 240 0.147E+01 0.157E+00
DAV: 2 -0.109400760565E+03 -0.15550E-01 -0.39736E-01 256 0.229E+00 0.777E-01
DAV: 3 -0.109406827659E+03 -0.60671E-02 -0.22136E-02 224 0.615E-01 0.440E-01
DAV: 4 -0.109405039417E+03 0.17882E-02 -0.11717E-02 232 0.419E-01 0.246E-01
DAV: 5 -0.109408264977E+03 -0.32256E-02 -0.38168E-03 244 0.249E-01 0.127E-01
DAV: 6 -0.109410250327E+03 -0.19854E-02 -0.11938E-03 224 0.103E-01 0.733E-02
DAV: 7 -0.109411743246E+03 -0.14929E-02 -0.24834E-04 232 0.504E-02 0.325E-02
DAV: 8 -0.109412772879E+03 -0.10296E-02 -0.45200E-05 220 0.226E-02 0.253E-02
DAV: 9 -0.109413366131E+03 -0.59325E-03 -0.37426E-05 212 0.200E-02 0.957E-03
DAV: 10 -0.109413697051E+03 -0.33092E-03 -0.83763E-06 208 0.111E-02 0.530E-03
DAV: 11 -0.109413954956E+03 -0.25791E-03 -0.48950E-06 176 0.700E-03 0.425E-03
DAV: 12 -0.109414272051E+03 -0.31709E-03 -0.65097E-06 192 0.639E-03 0.246E-03
DAV: 13 -0.109414478969E+03 -0.20692E-03 -0.36271E-06 196 0.478E-03 0.146E-03
DAV: 14 -0.109414610077E+03 -0.13111E-03 -0.23730E-06 200 0.357E-03 0.104E-03
DAV: 15 -0.109414697963E+03 -0.87887E-04 -0.13126E-06 184 0.241E-03 0.756E-04
DAV: 16 -0.109414757528E+03 -0.59565E-04 -0.90405E-07 200 0.196E-03 0.467E-04
DAV: 17 -0.109414794457E+03 -0.36929E-04 -0.55717E-07 200 0.148E-03 0.316E-04
DAV: 18 -0.109414811085E+03 -0.16628E-04 -0.21745E-07 208 0.977E-04 0.221E-04
DAV: 19 -0.109414821538E+03 -0.10453E-04 -0.13229E-07 208 0.825E-04 0.133E-04
DAV: 20 -0.109414827285E+03 -0.57475E-05 -0.76639E-08 200 0.583E-04
5 F= -.10941483E+03 E0= -.10941883E+03 d E =-.105112E+01 mag= 2.0000
curvature: -0.30 expect dE=-0.837E+00 dE for cont linesearch -0.809E-05
trial: gam= 0.24274 g(F)= 0.280E+01 g(S)= 0.000E+00 ort =-0.209E-01 (trialstep = 0.355E+00)
search vector abs. value= 0.374E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109972907761E+03 -0.55809E+00 -0.47357E+01 256 0.274E+01 0.264E+00
DAV: 2 -0.110034638833E+03 -0.61731E-01 -0.14854E+00 252 0.437E+00 0.119E+00
DAV: 3 -0.110034877175E+03 -0.23834E-03 -0.11097E-01 248 0.101E+00 0.835E-01
DAV: 4 -0.110046203713E+03 -0.11327E-01 -0.29589E-02 232 0.601E-01 0.464E-01
DAV: 5 -0.110053904421E+03 -0.77007E-02 -0.17430E-02 264 0.418E-01 0.368E-01
DAV: 6 -0.110056749077E+03 -0.28447E-02 -0.22178E-02 224 0.247E-01 0.210E-01
DAV: 7 -0.110059177482E+03 -0.24284E-02 -0.95729E-04 272 0.124E-01 0.100E-01
DAV: 8 -0.110061007089E+03 -0.18296E-02 -0.26262E-04 224 0.626E-02 0.474E-02
DAV: 9 -0.110062774212E+03 -0.17671E-02 -0.11729E-04 248 0.421E-02 0.276E-02
DAV: 10 -0.110063713208E+03 -0.93900E-03 -0.48306E-05 216 0.275E-02 0.137E-02
DAV: 11 -0.110064503032E+03 -0.78982E-03 -0.29878E-05 216 0.194E-02 0.949E-03
DAV: 12 -0.110065246186E+03 -0.74315E-03 -0.27838E-05 200 0.185E-02 0.661E-03
DAV: 13 -0.110066034867E+03 -0.78868E-03 -0.43883E-05 212 0.202E-02 0.357E-03
DAV: 14 -0.110066350200E+03 -0.31533E-03 -0.13277E-05 208 0.105E-02 0.262E-03
DAV: 15 -0.110066529993E+03 -0.17979E-03 -0.36680E-06 184 0.539E-03 0.177E-03
DAV: 16 -0.110066731834E+03 -0.20184E-03 -0.52612E-06 164 0.512E-03 0.118E-03
DAV: 17 -0.110066815545E+03 -0.83711E-04 -0.20334E-06 208 0.342E-03 0.783E-04
DAV: 18 -0.110066883569E+03 -0.68024E-04 -0.13750E-06 192 0.279E-03 0.503E-04
DAV: 19 -0.110066923586E+03 -0.40017E-04 -0.83249E-07 216 0.207E-03 0.389E-04
DAV: 20 -0.110066945147E+03 -0.21561E-04 -0.38687E-07 200 0.151E-03 0.236E-04
DAV: 21 -0.110066956358E+03 -0.11211E-04 -0.18641E-07 208 0.103E-03 0.172E-04
DAV: 22 -0.110066961293E+03 -0.49359E-05 -0.78339E-08 216 0.685E-04
6 F= -.11006696E+03 E0= -.11007086E+03 d E =-.652134E+00 mag= 2.0000
trial-energy change: -0.652134 1 .order -0.647407 -0.992876 -0.301937
step: 0.5022(harm= 0.5107) dis= 0.06101 next Energy= -110.129650 (dE=-0.715E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110113740006E+03 -0.46784E-01 -0.80910E+00 212 0.113E+01 0.109E+00
DAV: 2 -0.110122313912E+03 -0.85739E-02 -0.24283E-01 252 0.178E+00 0.477E-01
DAV: 3 -0.110123184649E+03 -0.87074E-03 -0.15150E-02 272 0.415E-01 0.344E-01
DAV: 4 -0.110125471347E+03 -0.22867E-02 -0.54837E-03 244 0.254E-01 0.221E-01
DAV: 5 -0.110126881366E+03 -0.14100E-02 -0.18652E-03 272 0.177E-01 0.143E-01
DAV: 6 -0.110127645358E+03 -0.76399E-03 -0.26387E-03 224 0.967E-02 0.667E-02
DAV: 7 -0.110128108462E+03 -0.46310E-03 -0.15837E-04 280 0.491E-02 0.287E-02
DAV: 8 -0.110128465890E+03 -0.35743E-03 -0.30572E-05 208 0.250E-02 0.251E-02
DAV: 9 -0.110128870843E+03 -0.40495E-03 -0.25265E-05 240 0.178E-02 0.958E-03
DAV: 10 -0.110129084458E+03 -0.21362E-03 -0.97514E-06 192 0.124E-02 0.585E-03
DAV: 11 -0.110129294356E+03 -0.20990E-03 -0.69753E-06 176 0.931E-03 0.381E-03
DAV: 12 -0.110129478917E+03 -0.18456E-03 -0.69929E-06 192 0.863E-03 0.278E-03
DAV: 13 -0.110129653112E+03 -0.17420E-03 -0.75875E-06 204 0.796E-03 0.149E-03
DAV: 14 -0.110129744284E+03 -0.91172E-04 -0.35532E-06 208 0.487E-03 0.999E-04
DAV: 15 -0.110129802609E+03 -0.58325E-04 -0.18494E-06 204 0.317E-03 0.724E-04
DAV: 16 -0.110129848686E+03 -0.46077E-04 -0.12782E-06 208 0.245E-03 0.462E-04
DAV: 17 -0.110129875883E+03 -0.27197E-04 -0.72714E-07 208 0.184E-03 0.323E-04
DAV: 18 -0.110129893010E+03 -0.17127E-04 -0.42396E-07 208 0.137E-03 0.203E-04
DAV: 19 -0.110129903055E+03 -0.10045E-04 -0.23471E-07 208 0.104E-03 0.140E-04
DAV: 20 -0.110129907770E+03 -0.47157E-05 -0.99115E-08 216 0.680E-04
7 F= -.11012991E+03 E0= -.11013379E+03 d E =-.715080E+00 mag= 2.0000
curvature: -0.34 expect dE=-0.463E+00 dE for cont linesearch -0.383E-07
trial: gam= 0.52415 g(F)= 0.136E+01 g(S)= 0.000E+00 ort = 0.649E-03 (trialstep = 0.385E+00)
search vector abs. value= 0.239E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110275664479E+03 -0.14576E+00 -0.29693E+01 216 0.214E+01 0.160E+00
DAV: 2 -0.110299397293E+03 -0.23733E-01 -0.75535E-01 272 0.298E+00 0.103E+00
DAV: 3 -0.110310432616E+03 -0.11035E-01 -0.35618E-02 232 0.759E-01 0.606E-01
DAV: 4 -0.110307495237E+03 0.29374E-02 -0.45781E-02 240 0.548E-01 0.483E-01
DAV: 5 -0.110312265448E+03 -0.47702E-02 -0.81360E-03 224 0.296E-01 0.168E-01
DAV: 6 -0.110313685082E+03 -0.14196E-02 -0.21564E-03 248 0.167E-01 0.749E-02
DAV: 7 -0.110314520514E+03 -0.83543E-03 -0.49974E-04 236 0.857E-02 0.443E-02
DAV: 8 -0.110315033460E+03 -0.51295E-03 -0.92685E-05 252 0.379E-02 0.290E-02
DAV: 9 -0.110315543796E+03 -0.51034E-03 -0.53025E-05 236 0.247E-02 0.165E-02
DAV: 10 -0.110315856162E+03 -0.31237E-03 -0.20730E-05 208 0.161E-02 0.855E-03
DAV: 11 -0.110316122466E+03 -0.26630E-03 -0.11416E-05 208 0.125E-02 0.772E-03
DAV: 12 -0.110316421960E+03 -0.29949E-03 -0.17149E-05 208 0.124E-02 0.483E-03
DAV: 13 -0.110316621617E+03 -0.19966E-03 -0.10704E-05 216 0.894E-03 0.316E-03
DAV: 14 -0.110316797789E+03 -0.17617E-03 -0.11206E-05 216 0.826E-03 0.186E-03
DAV: 15 -0.110316866055E+03 -0.68266E-04 -0.25936E-06 216 0.446E-03 0.138E-03
DAV: 16 -0.110316931837E+03 -0.65782E-04 -0.28783E-06 176 0.406E-03 0.851E-04
DAV: 17 -0.110316963614E+03 -0.31776E-04 -0.12179E-06 224 0.254E-03 0.652E-04
DAV: 18 -0.110316983758E+03 -0.20144E-04 -0.64624E-07 208 0.201E-03 0.359E-04
DAV: 19 -0.110316999035E+03 -0.15277E-04 -0.51592E-07 192 0.153E-03 0.333E-04
DAV: 20 -0.110317005564E+03 -0.65288E-05 -0.17246E-07 224 0.103E-03
8 F= -.11031701E+03 E0= -.11032087E+03 d E =-.187098E+00 mag= 2.0000
trial-energy change: -0.187098 1 .order -0.178488 -0.522274 0.165299
step: 0.2973(harm= 0.2923) dis= 0.03651 next Energy= -110.335684 (dE=-0.206E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110333476985E+03 -0.16478E-01 -0.15465E+00 208 0.490E+00 0.382E-01
DAV: 2 -0.110334700645E+03 -0.12237E-02 -0.39939E-02 244 0.673E-01 0.247E-01
DAV: 3 -0.110335081938E+03 -0.38129E-03 -0.19038E-03 232 0.173E-01 0.158E-01
DAV: 4 -0.110335004807E+03 0.77131E-04 -0.87399E-04 252 0.110E-01 0.932E-02
DAV: 5 -0.110335234384E+03 -0.22958E-03 -0.81162E-04 224 0.700E-02 0.810E-02
DAV: 6 -0.110335358473E+03 -0.12409E-03 -0.32177E-04 232 0.498E-02 0.164E-02
DAV: 7 -0.110335401398E+03 -0.42925E-04 -0.18688E-05 208 0.170E-02 0.880E-03
DAV: 8 -0.110335447952E+03 -0.46554E-04 -0.54568E-06 192 0.910E-03 0.769E-03
DAV: 9 -0.110335484197E+03 -0.36245E-04 -0.38185E-06 200 0.616E-03 0.385E-03
DAV: 10 -0.110335517566E+03 -0.33369E-04 -0.13193E-06 208 0.417E-03 0.209E-03
DAV: 11 -0.110335547656E+03 -0.30091E-04 -0.73432E-07 216 0.310E-03 0.165E-03
DAV: 12 -0.110335582388E+03 -0.34731E-04 -0.11186E-06 224 0.334E-03 0.101E-03
DAV: 13 -0.110335599793E+03 -0.17406E-04 -0.56386E-07 200 0.211E-03 0.796E-04
DAV: 14 -0.110335618716E+03 -0.18923E-04 -0.73081E-07 208 0.211E-03 0.438E-04
DAV: 15 -0.110335627891E+03 -0.91750E-05 -0.34589E-07 224 0.140E-03
9 F= -.11033563E+03 E0= -.11033949E+03 d E =-.205720E+00 mag= 2.0000
curvature: -0.26 expect dE=-0.152E+00 dE for cont linesearch -0.226E-07
trial: gam= 0.40470 g(F)= 0.595E+00 g(S)= 0.000E+00 ort = 0.459E-03 (trialstep = 0.367E+00)
search vector abs. value= 0.986E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110445313905E+03 -0.10970E+00 -0.11686E+01 220 0.136E+01 0.118E+00
DAV: 2 -0.110459431804E+03 -0.14118E-01 -0.35363E-01 268 0.208E+00 0.619E-01
DAV: 3 -0.110466113442E+03 -0.66816E-02 -0.18106E-02 252 0.500E-01 0.377E-01
DAV: 4 -0.110467082312E+03 -0.96887E-03 -0.44887E-03 244 0.265E-01 0.221E-01
DAV: 5 -0.110467108405E+03 -0.26093E-04 -0.11219E-02 232 0.192E-01 0.276E-01
DAV: 6 -0.110468306023E+03 -0.11976E-02 -0.14043E-03 228 0.133E-01 0.677E-02
DAV: 7 -0.110468995310E+03 -0.68929E-03 -0.55460E-04 240 0.585E-02 0.361E-02
DAV: 8 -0.110469361737E+03 -0.36643E-03 -0.58983E-05 220 0.310E-02 0.179E-02
DAV: 9 -0.110469621390E+03 -0.25965E-03 -0.13225E-05 184 0.168E-02 0.128E-02
DAV: 10 -0.110469928517E+03 -0.30713E-03 -0.17165E-05 176 0.133E-02 0.657E-03
DAV: 11 -0.110470140186E+03 -0.21167E-03 -0.65950E-06 188 0.933E-03 0.426E-03
DAV: 12 -0.110470364117E+03 -0.22393E-03 -0.82138E-06 176 0.857E-03 0.291E-03
DAV: 13 -0.110470601155E+03 -0.23704E-03 -0.10791E-05 188 0.941E-03 0.215E-03
DAV: 14 -0.110470697397E+03 -0.96242E-04 -0.39508E-06 200 0.559E-03 0.120E-03
DAV: 15 -0.110470747827E+03 -0.50430E-04 -0.17275E-06 184 0.342E-03 0.894E-04
DAV: 16 -0.110470792475E+03 -0.44648E-04 -0.13685E-06 180 0.270E-03 0.600E-04
DAV: 17 -0.110470822701E+03 -0.30226E-04 -0.10436E-06 180 0.219E-03 0.405E-04
DAV: 18 -0.110470839441E+03 -0.16740E-04 -0.55769E-07 216 0.159E-03 0.253E-04
DAV: 19 -0.110470849343E+03 -0.99018E-05 -0.28091E-07 184 0.115E-03
10 F= -.11047085E+03 E0= -.11047471E+03 d E =-.135221E+00 mag= 2.0000
trial-energy change: -0.135221 1 .order -0.135363 -0.218730 -0.051997
step: 0.4818(harm= 0.4818) dis= 0.02232 next Energy= -110.479099 (dE=-0.143E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110476503370E+03 -0.56639E-02 -0.11384E+00 224 0.426E+00 0.362E-01
DAV: 2 -0.110477467894E+03 -0.96452E-03 -0.35105E-02 256 0.652E-01 0.197E-01
DAV: 3 -0.110478334136E+03 -0.86624E-03 -0.22483E-03 248 0.159E-01 0.121E-01
DAV: 4 -0.110478424914E+03 -0.90779E-04 -0.46939E-04 256 0.846E-02 0.669E-02
DAV: 5 -0.110478410190E+03 0.14724E-04 -0.10272E-03 236 0.590E-02 0.822E-02
DAV: 6 -0.110478576342E+03 -0.16615E-03 -0.23641E-04 232 0.399E-02 0.177E-02
DAV: 7 -0.110478690976E+03 -0.11463E-03 -0.21719E-05 224 0.175E-02 0.107E-02
DAV: 8 -0.110478761718E+03 -0.70742E-04 -0.55285E-06 200 0.982E-03 0.537E-03
DAV: 9 -0.110478810599E+03 -0.48882E-04 -0.17976E-06 200 0.561E-03 0.366E-03
DAV: 10 -0.110478864373E+03 -0.53774E-04 -0.16581E-06 196 0.428E-03 0.216E-03
DAV: 11 -0.110478908290E+03 -0.43917E-04 -0.11334E-06 188 0.350E-03 0.137E-03
DAV: 12 -0.110478946413E+03 -0.38124E-04 -0.95862E-07 196 0.304E-03 0.956E-04
DAV: 13 -0.110478986817E+03 -0.40403E-04 -0.13361E-06 196 0.317E-03 0.632E-04
DAV: 14 -0.110479007267E+03 -0.20451E-04 -0.80257E-07 220 0.221E-03 0.391E-04
DAV: 15 -0.110479018469E+03 -0.11202E-04 -0.42617E-07 196 0.151E-03 0.275E-04
DAV: 16 -0.110479028534E+03 -0.10065E-04 -0.36008E-07 196 0.118E-03 0.208E-04
DAV: 17 -0.110479033479E+03 -0.49450E-05 -0.15824E-07 208 0.821E-04
11 F= -.11047903E+03 E0= -.11048290E+03 d E =-.143406E+00 mag= 2.0000
curvature: -0.40 expect dE=-0.961E-01 dE for cont linesearch -0.463E-06
trial: gam= 0.42803 g(F)= 0.241E+00 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.390E+00)
search vector abs. value= 0.422E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110538537852E+03 -0.59509E-01 -0.33624E+00 208 0.709E+00 0.578E-01
DAV: 2 -0.110540258612E+03 -0.17208E-02 -0.92890E-02 244 0.100E+00 0.453E-01
DAV: 3 -0.110542869992E+03 -0.26114E-02 -0.52266E-03 240 0.276E-01 0.243E-01
DAV: 4 -0.110543132530E+03 -0.26254E-03 -0.33145E-03 256 0.191E-01 0.147E-01
DAV: 5 -0.110543903537E+03 -0.77101E-03 -0.40351E-03 224 0.121E-01 0.134E-01
DAV: 6 -0.110544151611E+03 -0.24807E-03 -0.98209E-04 216 0.772E-02 0.276E-02
DAV: 7 -0.110544494598E+03 -0.34299E-03 -0.61127E-05 224 0.298E-02 0.166E-02
DAV: 8 -0.110544657695E+03 -0.16310E-03 -0.96144E-06 176 0.136E-02 0.119E-02
DAV: 9 -0.110544795034E+03 -0.13734E-03 -0.81527E-06 172 0.112E-02 0.479E-03
DAV: 10 -0.110544878756E+03 -0.83722E-04 -0.35176E-06 200 0.729E-03 0.314E-03
DAV: 11 -0.110544969540E+03 -0.90784E-04 -0.26520E-06 172 0.633E-03 0.257E-03
DAV: 12 -0.110545067500E+03 -0.97960E-04 -0.43395E-06 204 0.685E-03 0.164E-03
DAV: 13 -0.110545120153E+03 -0.52653E-04 -0.22823E-06 216 0.435E-03 0.128E-03
DAV: 14 -0.110545166872E+03 -0.46719E-04 -0.21380E-06 204 0.369E-03 0.720E-04
DAV: 15 -0.110545190767E+03 -0.23895E-04 -0.10376E-06 224 0.242E-03 0.621E-04
DAV: 16 -0.110545208518E+03 -0.17751E-04 -0.63896E-07 200 0.190E-03 0.326E-04
DAV: 17 -0.110545223299E+03 -0.14781E-04 -0.51898E-07 204 0.148E-03 0.281E-04
DAV: 18 -0.110545231068E+03 -0.77694E-05 -0.25321E-07 200 0.107E-03
12 F= -.11054523E+03 E0= -.11054910E+03 d E =-.661976E-01 mag= 2.0000
trial-energy change: -0.066198 1 .order -0.066292 -0.094114 -0.038470
step: 0.6599(harm= 0.6599) dis= 0.02224 next Energy= -110.558624 (dE=-0.796E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110555489901E+03 -0.10267E-01 -0.16071E+00 208 0.491E+00 0.403E-01
DAV: 2 -0.110555892970E+03 -0.40307E-03 -0.44756E-02 244 0.698E-01 0.325E-01
DAV: 3 -0.110557394119E+03 -0.15011E-02 -0.31490E-03 240 0.195E-01 0.169E-01
DAV: 4 -0.110557493960E+03 -0.99841E-04 -0.13788E-03 256 0.138E-01 0.104E-01
DAV: 5 -0.110557947288E+03 -0.45333E-03 -0.12561E-03 228 0.848E-02 0.883E-02
DAV: 6 -0.110558067696E+03 -0.12041E-03 -0.48130E-04 220 0.537E-02 0.194E-02
DAV: 7 -0.110558265434E+03 -0.19774E-03 -0.28401E-05 204 0.208E-02 0.114E-02
DAV: 8 -0.110558363532E+03 -0.98099E-04 -0.54668E-06 180 0.101E-02 0.832E-03
DAV: 9 -0.110558443063E+03 -0.79530E-04 -0.40592E-06 168 0.781E-03 0.328E-03
DAV: 10 -0.110558493107E+03 -0.50045E-04 -0.17232E-06 200 0.509E-03 0.217E-03
DAV: 11 -0.110558548740E+03 -0.55633E-04 -0.13769E-06 180 0.448E-03 0.181E-03
DAV: 12 -0.110558609182E+03 -0.60441E-04 -0.23999E-06 200 0.493E-03 0.113E-03
DAV: 13 -0.110558640130E+03 -0.30949E-04 -0.11066E-06 216 0.303E-03 0.901E-04
DAV: 14 -0.110558668522E+03 -0.28391E-04 -0.10565E-06 204 0.256E-03 0.510E-04
DAV: 15 -0.110558684182E+03 -0.15660E-04 -0.57843E-07 224 0.177E-03 0.434E-04
DAV: 16 -0.110558694614E+03 -0.10433E-04 -0.32060E-07 208 0.138E-03 0.236E-04
DAV: 17 -0.110558704794E+03 -0.10179E-04 -0.31472E-07 196 0.112E-03 0.223E-04
DAV: 18 -0.110558709302E+03 -0.45076E-05 -0.12662E-07 216 0.793E-04
13 F= -.11055871E+03 E0= -.11056258E+03 d E =-.796758E-01 mag= 2.0000
curvature: -0.58 expect dE=-0.128E+00 dE for cont linesearch -0.278E-05
trial: gam= 0.93488 g(F)= 0.221E+00 g(S)= 0.000E+00 ort = 0.143E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.593E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110601693668E+03 -0.42989E-01 -0.37062E+00 208 0.738E+00 0.490E-01
DAV: 2 -0.110604104438E+03 -0.24108E-02 -0.75674E-02 228 0.967E-01 0.311E-01
DAV: 3 -0.110606362077E+03 -0.22576E-02 -0.40109E-03 260 0.251E-01 0.190E-01
DAV: 4 -0.110606659377E+03 -0.29730E-03 -0.16245E-03 244 0.161E-01 0.796E-02
DAV: 5 -0.110607527517E+03 -0.86814E-03 -0.41831E-04 236 0.751E-02 0.684E-02
DAV: 6 -0.110607692926E+03 -0.16541E-03 -0.98871E-05 232 0.347E-02 0.224E-02
DAV: 7 -0.110607905728E+03 -0.21280E-03 -0.29687E-05 228 0.186E-02 0.158E-02
DAV: 8 -0.110608088096E+03 -0.18237E-03 -0.11891E-05 196 0.121E-02 0.827E-03
DAV: 9 -0.110608182570E+03 -0.94474E-04 -0.23957E-06 188 0.633E-03 0.382E-03
DAV: 10 -0.110608306754E+03 -0.12418E-03 -0.30491E-06 184 0.626E-03 0.227E-03
DAV: 11 -0.110608355992E+03 -0.49238E-04 -0.90932E-07 232 0.366E-03 0.213E-03
DAV: 12 -0.110608416324E+03 -0.60332E-04 -0.96898E-07 192 0.311E-03 0.128E-03
DAV: 13 -0.110608501027E+03 -0.84703E-04 -0.22584E-06 212 0.401E-03 0.840E-04
DAV: 14 -0.110608540169E+03 -0.39142E-04 -0.11353E-06 216 0.267E-03 0.742E-04
DAV: 15 -0.110608558092E+03 -0.17923E-04 -0.48472E-07 216 0.191E-03 0.403E-04
DAV: 16 -0.110608574822E+03 -0.16730E-04 -0.40502E-07 208 0.147E-03 0.419E-04
DAV: 17 -0.110608584718E+03 -0.98957E-05 -0.21001E-07 192 0.102E-03
14 F= -.11060858E+03 E0= -.11061246E+03 d E =-.498754E-01 mag= 2.0000
trial-energy change: -0.049875 1 .order -0.049728 -0.070374 -0.029082
step: 0.5315(harm= 0.5392) dis= 0.02492 next Energy= -110.618517 (dE=-0.598E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110615365886E+03 -0.67911E-02 -0.17169E+00 208 0.502E+00 0.337E-01
DAV: 2 -0.110616132993E+03 -0.76711E-03 -0.35262E-02 244 0.659E-01 0.217E-01
DAV: 3 -0.110617308784E+03 -0.11758E-02 -0.19057E-03 256 0.173E-01 0.133E-01
DAV: 4 -0.110617463040E+03 -0.15426E-03 -0.77911E-04 248 0.110E-01 0.602E-02
DAV: 5 -0.110617903295E+03 -0.44026E-03 -0.23305E-04 244 0.556E-02 0.575E-02
DAV: 6 -0.110617996861E+03 -0.93566E-04 -0.65437E-05 224 0.283E-02 0.184E-02
DAV: 7 -0.110618114456E+03 -0.11759E-03 -0.18596E-05 216 0.136E-02 0.112E-02
DAV: 8 -0.110618222867E+03 -0.10841E-03 -0.61364E-06 192 0.905E-03 0.574E-03
DAV: 9 -0.110618284064E+03 -0.61196E-04 -0.11619E-06 196 0.450E-03 0.258E-03
DAV: 10 -0.110618356298E+03 -0.72234E-04 -0.14306E-06 184 0.426E-03 0.164E-03
DAV: 11 -0.110618391346E+03 -0.35048E-04 -0.50310E-07 224 0.257E-03 0.145E-03
DAV: 12 -0.110618430146E+03 -0.38799E-04 -0.56400E-07 212 0.220E-03 0.868E-04
DAV: 13 -0.110618479275E+03 -0.49130E-04 -0.98900E-07 212 0.268E-03 0.566E-04
DAV: 14 -0.110618506251E+03 -0.26975E-04 -0.68834E-07 216 0.195E-03 0.491E-04
DAV: 15 -0.110618517497E+03 -0.11246E-04 -0.24874E-07 224 0.134E-03 0.285E-04
DAV: 16 -0.110618528364E+03 -0.10868E-04 -0.24485E-07 204 0.108E-03 0.293E-04
DAV: 17 -0.110618534581E+03 -0.62165E-05 -0.12108E-07 208 0.768E-04
15 F= -.11061853E+03 E0= -.11062241E+03 d E =-.598253E-01 mag= 2.0000
curvature: -0.72 expect dE=-0.199E+00 dE for cont linesearch -0.420E-08
trial: gam= 1.28709 g(F)= 0.277E+00 g(S)= 0.000E+00 ort =-0.589E-04 (trialstep = 0.169E+00)
search vector abs. value= 0.126E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110653880893E+03 -0.35353E-01 -0.21582E+00 208 0.568E+00 0.415E-01
DAV: 2 -0.110654811126E+03 -0.93023E-03 -0.42897E-02 240 0.742E-01 0.249E-01
DAV: 3 -0.110656977253E+03 -0.21661E-02 -0.20061E-03 252 0.192E-01 0.153E-01
DAV: 4 -0.110657137362E+03 -0.16011E-03 -0.11528E-03 256 0.130E-01 0.661E-02
DAV: 5 -0.110657446494E+03 -0.30913E-03 -0.25076E-04 236 0.577E-02 0.573E-02
DAV: 6 -0.110657609738E+03 -0.16324E-03 -0.93710E-05 248 0.338E-02 0.211E-02
DAV: 7 -0.110657800810E+03 -0.19107E-03 -0.17457E-05 200 0.178E-02 0.149E-02
DAV: 8 -0.110657909973E+03 -0.10916E-03 -0.10222E-05 192 0.108E-02 0.569E-03
DAV: 9 -0.110657993368E+03 -0.83395E-04 -0.22591E-06 196 0.602E-03 0.284E-03
DAV: 10 -0.110658066237E+03 -0.72869E-04 -0.10610E-06 208 0.377E-03 0.206E-03
DAV: 11 -0.110658123673E+03 -0.57436E-04 -0.64365E-07 208 0.327E-03 0.119E-03
DAV: 12 -0.110658170679E+03 -0.47007E-04 -0.60170E-07 216 0.280E-03 0.950E-04
DAV: 13 -0.110658223670E+03 -0.52990E-04 -0.75268E-07 220 0.265E-03 0.690E-04
DAV: 14 -0.110658254284E+03 -0.30615E-04 -0.52568E-07 224 0.197E-03 0.400E-04
DAV: 15 -0.110658273800E+03 -0.19516E-04 -0.36031E-07 216 0.140E-03 0.244E-04
DAV: 16 -0.110658285492E+03 -0.11692E-04 -0.21024E-07 208 0.977E-04 0.168E-04
DAV: 17 -0.110658293874E+03 -0.83811E-05 -0.13646E-07 216 0.747E-04
16 F= -.11065829E+03 E0= -.11066217E+03 d E =-.397593E-01 mag= 2.0000
trial-energy change: -0.039759 1 .order -0.039746 -0.046896 -0.032596
step: 0.5550(harm= 0.5550) dis= 0.04156 next Energy= -110.695433 (dE=-0.769E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110672932522E+03 -0.14647E-01 -0.11195E+01 208 0.129E+01 0.955E-01
DAV: 2 -0.110683273099E+03 -0.10341E-01 -0.22545E-01 240 0.169E+00 0.562E-01
DAV: 3 -0.110690800896E+03 -0.75278E-02 -0.10247E-02 252 0.428E-01 0.355E-01
DAV: 4 -0.110691397283E+03 -0.59639E-03 -0.54023E-03 256 0.275E-01 0.165E-01
DAV: 5 -0.110692934249E+03 -0.15370E-02 -0.12446E-03 228 0.128E-01 0.130E-01
DAV: 6 -0.110693593297E+03 -0.65905E-03 -0.51593E-04 240 0.788E-02 0.494E-02
DAV: 7 -0.110694255241E+03 -0.66194E-03 -0.89474E-05 228 0.407E-02 0.340E-02
DAV: 8 -0.110694602249E+03 -0.34701E-03 -0.40348E-05 220 0.206E-02 0.120E-02
DAV: 9 -0.110694896571E+03 -0.29432E-03 -0.81859E-06 188 0.121E-02 0.607E-03
DAV: 10 -0.110695131183E+03 -0.23461E-03 -0.42243E-06 180 0.757E-03 0.451E-03
DAV: 11 -0.110695310213E+03 -0.17903E-03 -0.25501E-06 188 0.672E-03 0.269E-03
DAV: 12 -0.110695465048E+03 -0.15484E-03 -0.25720E-06 180 0.587E-03 0.226E-03
DAV: 13 -0.110695646835E+03 -0.18179E-03 -0.38991E-06 220 0.591E-03 0.146E-03
DAV: 14 -0.110695745928E+03 -0.99093E-04 -0.28106E-06 224 0.445E-03 0.822E-04
DAV: 15 -0.110695799722E+03 -0.53794E-04 -0.13448E-06 212 0.285E-03 0.554E-04
DAV: 16 -0.110695837255E+03 -0.37532E-04 -0.90391E-07 216 0.204E-03 0.354E-04
DAV: 17 -0.110695860153E+03 -0.22899E-04 -0.52484E-07 200 0.150E-03 0.230E-04
DAV: 18 -0.110695874468E+03 -0.14315E-04 -0.30746E-07 216 0.112E-03 0.157E-04
DAV: 19 -0.110695882815E+03 -0.83463E-05 -0.16230E-07 200 0.850E-04
17 F= -.11069588E+03 E0= -.11069976E+03 d E =-.773482E-01 mag= 2.0000
curvature: -1.26 expect dE=-0.204E+00 dE for cont linesearch -0.334E-05
trial: gam= 0.60383 g(F)= 0.162E+00 g(S)= 0.000E+00 ort = 0.183E-02 (trialstep = 0.246E+00)
search vector abs. value= 0.623E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110724303367E+03 -0.28429E-01 -0.21099E+00 208 0.572E+00 0.388E-01
DAV: 2 -0.110725865419E+03 -0.15621E-02 -0.47722E-02 248 0.770E-01 0.270E-01
DAV: 3 -0.110727240269E+03 -0.13749E-02 -0.24137E-03 248 0.196E-01 0.155E-01
DAV: 4 -0.110727499107E+03 -0.25884E-03 -0.90938E-04 252 0.122E-01 0.847E-02
DAV: 5 -0.110727947760E+03 -0.44865E-03 -0.52779E-04 228 0.792E-02 0.827E-02
DAV: 6 -0.110728097057E+03 -0.14930E-03 -0.15201E-04 240 0.465E-02 0.178E-02
DAV: 7 -0.110728233378E+03 -0.13632E-03 -0.23908E-05 224 0.198E-02 0.120E-02
DAV: 8 -0.110728352189E+03 -0.11881E-03 -0.85288E-06 168 0.132E-02 0.737E-03
DAV: 9 -0.110728445386E+03 -0.93197E-04 -0.33494E-06 188 0.812E-03 0.343E-03
DAV: 10 -0.110728504206E+03 -0.58819E-04 -0.21864E-06 200 0.589E-03 0.205E-03
DAV: 11 -0.110728547356E+03 -0.43150E-04 -0.95211E-07 188 0.376E-03 0.176E-03
DAV: 12 -0.110728601048E+03 -0.53692E-04 -0.12303E-06 188 0.381E-03 0.115E-03
DAV: 13 -0.110728648047E+03 -0.46999E-04 -0.12472E-06 212 0.359E-03 0.691E-04
DAV: 14 -0.110728677997E+03 -0.29950E-04 -0.89645E-07 212 0.271E-03 0.542E-04
DAV: 15 -0.110728691848E+03 -0.13851E-04 -0.39686E-07 216 0.175E-03 0.323E-04
DAV: 16 -0.110728704815E+03 -0.12967E-04 -0.34210E-07 196 0.130E-03 0.269E-04
DAV: 17 -0.110728712055E+03 -0.72401E-05 -0.16385E-07 216 0.872E-04
18 F= -.11072871E+03 E0= -.11073260E+03 d E =-.328292E-01 mag= 2.0000
trial-energy change: -0.032829 1 .order -0.032832 -0.040074 -0.025590
step: 0.6817(harm= 0.6817) dis= 0.03718 next Energy= -110.751320 (dE=-0.554E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110737056584E+03 -0.83518E-02 -0.65835E+00 216 0.101E+01 0.686E-01
DAV: 2 -0.110743808254E+03 -0.67517E-02 -0.14949E-01 236 0.136E+00 0.443E-01
DAV: 3 -0.110747053417E+03 -0.32452E-02 -0.68626E-03 240 0.336E-01 0.265E-01
DAV: 4 -0.110747501660E+03 -0.44824E-03 -0.29275E-03 240 0.221E-01 0.153E-01
DAV: 5 -0.110748964588E+03 -0.14629E-02 -0.14267E-03 240 0.135E-01 0.995E-02
DAV: 6 -0.110749480055E+03 -0.51547E-03 -0.29945E-04 240 0.676E-02 0.337E-02
DAV: 7 -0.110749750019E+03 -0.26996E-03 -0.76897E-05 236 0.329E-02 0.225E-02
DAV: 8 -0.110750007935E+03 -0.25792E-03 -0.22174E-05 204 0.203E-02 0.117E-02
DAV: 9 -0.110750244523E+03 -0.23659E-03 -0.84217E-06 184 0.130E-02 0.579E-03
DAV: 10 -0.110750374340E+03 -0.12982E-03 -0.57627E-06 200 0.947E-03 0.335E-03
DAV: 11 -0.110750479748E+03 -0.10541E-03 -0.22777E-06 184 0.609E-03 0.292E-03
DAV: 12 -0.110750617826E+03 -0.13808E-03 -0.40799E-06 176 0.728E-03 0.191E-03
DAV: 13 -0.110750709494E+03 -0.91668E-04 -0.33280E-06 204 0.601E-03 0.135E-03
DAV: 14 -0.110750776430E+03 -0.66936E-04 -0.24596E-06 184 0.450E-03 0.914E-04
DAV: 15 -0.110750803112E+03 -0.26682E-04 -0.96720E-07 220 0.268E-03 0.565E-04
DAV: 16 -0.110750830400E+03 -0.27288E-04 -0.78037E-07 188 0.206E-03 0.435E-04
DAV: 17 -0.110750846668E+03 -0.16268E-04 -0.43537E-07 208 0.139E-03 0.301E-04
DAV: 18 -0.110750858774E+03 -0.12106E-04 -0.33276E-07 188 0.122E-03 0.164E-04
DAV: 19 -0.110750864591E+03 -0.58167E-05 -0.15297E-07 216 0.837E-04
19 F= -.11075086E+03 E0= -.11075478E+03 d E =-.549818E-01 mag= 2.0000
curvature: -1.31 expect dE=-0.152E+00 dE for cont linesearch -0.155E-04
trial: gam= 0.76412 g(F)= 0.117E+00 g(S)= 0.000E+00 ort =-0.272E-02 (trialstep = 0.333E+00)
search vector abs. value= 0.476E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110775708336E+03 -0.24850E-01 -0.27713E+00 208 0.652E+00 0.460E-01
DAV: 2 -0.110776871387E+03 -0.11631E-02 -0.56780E-02 236 0.834E-01 0.284E-01
DAV: 3 -0.110777790765E+03 -0.91938E-03 -0.26915E-03 264 0.209E-01 0.171E-01
DAV: 4 -0.110777820967E+03 -0.30201E-04 -0.20017E-03 244 0.160E-01 0.129E-01
DAV: 5 -0.110778839520E+03 -0.10186E-02 -0.62541E-04 220 0.888E-02 0.393E-02
DAV: 6 -0.110779174066E+03 -0.33455E-03 -0.98867E-05 240 0.371E-02 0.221E-02
DAV: 7 -0.110779321706E+03 -0.14764E-03 -0.27042E-05 216 0.190E-02 0.137E-02
DAV: 8 -0.110779465860E+03 -0.14415E-03 -0.68470E-06 192 0.987E-03 0.613E-03
DAV: 9 -0.110779555124E+03 -0.89265E-04 -0.21087E-06 188 0.566E-03 0.286E-03
DAV: 10 -0.110779606726E+03 -0.51602E-04 -0.94107E-07 200 0.375E-03 0.146E-03
DAV: 11 -0.110779657113E+03 -0.50387E-04 -0.52263E-07 192 0.229E-03 0.139E-03
DAV: 12 -0.110779705374E+03 -0.48261E-04 -0.61998E-07 196 0.213E-03 0.796E-04
DAV: 13 -0.110779764844E+03 -0.59470E-04 -0.11036E-06 212 0.242E-03 0.489E-04
DAV: 14 -0.110779800582E+03 -0.35738E-04 -0.73234E-07 224 0.187E-03 0.337E-04
DAV: 15 -0.110779817438E+03 -0.16856E-04 -0.29983E-07 216 0.120E-03 0.209E-04
DAV: 16 -0.110779827992E+03 -0.10554E-04 -0.19090E-07 208 0.822E-04 0.169E-04
DAV: 17 -0.110779834911E+03 -0.69183E-05 -0.11583E-07 216 0.607E-04
20 F= -.11077983E+03 E0= -.11078378E+03 d E =-.289703E-01 mag= 2.0000
trial-energy change: -0.028970 1 .order -0.028967 -0.038246 -0.019688
step: 0.6872(harm= 0.6872) dis= 0.03422 next Energy= -110.790275 (dE=-0.394E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110785672605E+03 -0.58446E-02 -0.31115E+00 220 0.691E+00 0.483E-01
DAV: 2 -0.110787205043E+03 -0.15324E-02 -0.63569E-02 240 0.882E-01 0.289E-01
DAV: 3 -0.110787942116E+03 -0.73707E-03 -0.28424E-03 264 0.215E-01 0.179E-01
DAV: 4 -0.110787948778E+03 -0.66627E-05 -0.23054E-03 248 0.170E-01 0.140E-01
DAV: 5 -0.110789075022E+03 -0.11262E-02 -0.64337E-04 256 0.933E-02 0.443E-02
DAV: 6 -0.110789600440E+03 -0.52542E-03 -0.14655E-04 224 0.398E-02 0.249E-02
DAV: 7 -0.110789743394E+03 -0.14295E-03 -0.29949E-05 232 0.201E-02 0.130E-02
DAV: 8 -0.110789910203E+03 -0.16681E-03 -0.62174E-06 176 0.918E-03 0.575E-03
DAV: 9 -0.110790013433E+03 -0.10323E-03 -0.22832E-06 188 0.576E-03 0.351E-03
DAV: 10 -0.110790070516E+03 -0.57082E-04 -0.11363E-06 208 0.405E-03 0.151E-03
DAV: 11 -0.110790130182E+03 -0.59666E-04 -0.66953E-07 184 0.260E-03 0.140E-03
DAV: 12 -0.110790186613E+03 -0.56432E-04 -0.78653E-07 196 0.235E-03 0.884E-04
DAV: 13 -0.110790252973E+03 -0.66359E-04 -0.13392E-06 212 0.266E-03 0.545E-04
DAV: 14 -0.110790288906E+03 -0.35933E-04 -0.70972E-07 216 0.188E-03 0.364E-04
DAV: 15 -0.110790309867E+03 -0.20961E-04 -0.41201E-07 220 0.130E-03 0.226E-04
DAV: 16 -0.110790320453E+03 -0.10586E-04 -0.18391E-07 208 0.852E-04 0.189E-04
DAV: 17 -0.110790328687E+03 -0.82344E-05 -0.14823E-07 216 0.670E-04
21 F= -.11079033E+03 E0= -.11079432E+03 d E =-.394641E-01 mag= 2.0000
curvature: -1.43 expect dE=-0.240E+00 dE for cont linesearch -0.177E-06
trial: gam= 1.41825 g(F)= 0.168E+00 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.171E+00)
search vector abs. value= 0.113E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110809652428E+03 -0.19332E-01 -0.19126E+00 224 0.545E+00 0.366E-01
DAV: 2 -0.110811403920E+03 -0.17515E-02 -0.41771E-02 248 0.727E-01 0.220E-01
DAV: 3 -0.110811899477E+03 -0.49556E-03 -0.17465E-03 256 0.167E-01 0.141E-01
DAV: 4 -0.110811589878E+03 0.30960E-03 -0.82460E-04 260 0.112E-01 0.952E-02
DAV: 5 -0.110812142815E+03 -0.55294E-03 -0.32854E-04 244 0.655E-02 0.346E-02
DAV: 6 -0.110812356351E+03 -0.21354E-03 -0.92049E-05 244 0.328E-02 0.178E-02
DAV: 7 -0.110812408042E+03 -0.51691E-04 -0.18767E-05 216 0.157E-02 0.101E-02
DAV: 8 -0.110812452712E+03 -0.44669E-04 -0.42289E-06 208 0.891E-03 0.488E-03
DAV: 9 -0.110812492335E+03 -0.39623E-04 -0.21449E-06 204 0.528E-03 0.253E-03
DAV: 10 -0.110812515550E+03 -0.23215E-04 -0.79850E-07 216 0.325E-03 0.142E-03
DAV: 11 -0.110812537159E+03 -0.21609E-04 -0.29444E-07 216 0.191E-03 0.890E-04
DAV: 12 -0.110812555306E+03 -0.18147E-04 -0.23123E-07 216 0.144E-03 0.601E-04
DAV: 13 -0.110812581708E+03 -0.26402E-04 -0.34187E-07 212 0.162E-03 0.425E-04
DAV: 14 -0.110812597490E+03 -0.15782E-04 -0.23958E-07 224 0.131E-03 0.263E-04
DAV: 15 -0.110812609815E+03 -0.12325E-04 -0.22448E-07 204 0.117E-03 0.168E-04
DAV: 16 -0.110812614265E+03 -0.44492E-05 -0.89868E-08 224 0.715E-04
22 F= -.11081261E+03 E0= -.11081661E+03 d E =-.222856E-01 mag= 2.0000
trial-energy change: -0.022286 1 .order -0.022322 -0.028805 -0.015838
step: 0.3795(harm= 0.3795) dis= 0.03262 next Energy= -110.822323 (dE=-0.320E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110818105126E+03 -0.54953E-02 -0.28483E+00 208 0.666E+00 0.448E-01
DAV: 2 -0.110820753026E+03 -0.26479E-02 -0.62245E-02 248 0.887E-01 0.268E-01
DAV: 3 -0.110821505134E+03 -0.75211E-03 -0.26267E-03 260 0.204E-01 0.172E-01
DAV: 4 -0.110821095679E+03 0.40946E-03 -0.12190E-03 260 0.134E-01 0.117E-01
DAV: 5 -0.110821865576E+03 -0.76990E-03 -0.48613E-04 244 0.798E-02 0.428E-02
DAV: 6 -0.110822168617E+03 -0.30304E-03 -0.14210E-04 240 0.400E-02 0.222E-02
DAV: 7 -0.110822237319E+03 -0.68702E-04 -0.30130E-05 248 0.193E-02 0.124E-02
DAV: 8 -0.110822297289E+03 -0.59970E-04 -0.48482E-06 196 0.990E-03 0.600E-03
DAV: 9 -0.110822353927E+03 -0.56638E-04 -0.30196E-06 196 0.627E-03 0.308E-03
DAV: 10 -0.110822385396E+03 -0.31468E-04 -0.10100E-06 216 0.373E-03 0.164E-03
DAV: 11 -0.110822414762E+03 -0.29366E-04 -0.38640E-07 220 0.220E-03 0.107E-03
DAV: 12 -0.110822441688E+03 -0.26926E-04 -0.34871E-07 216 0.177E-03 0.730E-04
DAV: 13 -0.110822479689E+03 -0.38001E-04 -0.54947E-07 212 0.204E-03 0.509E-04
DAV: 14 -0.110822501396E+03 -0.21707E-04 -0.37574E-07 224 0.165E-03 0.306E-04
DAV: 15 -0.110822516771E+03 -0.15375E-04 -0.30442E-07 204 0.136E-03 0.196E-04
DAV: 16 -0.110822522282E+03 -0.55111E-05 -0.11955E-07 224 0.810E-04
23 F= -.11082252E+03 E0= -.11082652E+03 d E =-.321936E-01 mag= 2.0000
curvature: -1.27 expect dE=-0.857E-01 dE for cont linesearch -0.706E-05
trial: gam= 0.41315 g(F)= 0.676E-01 g(S)= 0.000E+00 ort = 0.250E-02 (trialstep = 0.213E+00)
search vector abs. value= 0.262E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110834212807E+03 -0.11696E-01 -0.74148E-01 208 0.332E+00 0.212E-01
DAV: 2 -0.110835305680E+03 -0.10929E-02 -0.17071E-02 240 0.443E-01 0.135E-01
DAV: 3 -0.110835314289E+03 -0.86084E-05 -0.51317E-04 232 0.990E-02 0.826E-02
DAV: 4 -0.110835333104E+03 -0.18815E-04 -0.39947E-04 252 0.827E-02 0.328E-02
DAV: 5 -0.110835369127E+03 -0.36023E-04 -0.85542E-05 244 0.378E-02 0.198E-02
DAV: 6 -0.110835386970E+03 -0.17843E-04 -0.25843E-05 232 0.191E-02 0.125E-02
DAV: 7 -0.110835397840E+03 -0.10869E-04 -0.58534E-06 200 0.104E-02 0.557E-03
DAV: 8 -0.110835411135E+03 -0.13296E-04 -0.26553E-06 216 0.603E-03 0.338E-03
DAV: 9 -0.110835423528E+03 -0.12393E-04 -0.93325E-07 208 0.392E-03 0.136E-03
DAV: 10 -0.110835431868E+03 -0.83393E-05 -0.38740E-07 216 0.241E-03
24 F= -.11083543E+03 E0= -.11083942E+03 d E =-.129096E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.012910 1 .order -0.012926 -0.014585 -0.011266
step: 0.8502(harm= 0.9341) dis= 0.03800 next Energy= -110.854573 (dE=-0.321E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110843309202E+03 -0.78857E-02 -0.66724E+00 208 0.997E+00 0.628E-01
DAV: 2 -0.110853642312E+03 -0.10333E-01 -0.15193E-01 244 0.132E+00 0.400E-01
DAV: 3 -0.110853505755E+03 0.13656E-03 -0.44749E-03 232 0.291E-01 0.243E-01
DAV: 4 -0.110853596662E+03 -0.90908E-04 -0.34290E-03 244 0.241E-01 0.922E-02
DAV: 5 -0.110853996277E+03 -0.39961E-03 -0.74911E-04 236 0.111E-01 0.590E-02
DAV: 6 -0.110854060985E+03 -0.64707E-04 -0.20718E-04 248 0.539E-02 0.361E-02
DAV: 7 -0.110854122652E+03 -0.61668E-04 -0.43593E-05 248 0.275E-02 0.168E-02
DAV: 8 -0.110854197534E+03 -0.74881E-04 -0.12258E-05 188 0.136E-02 0.995E-03
DAV: 9 -0.110854268869E+03 -0.71335E-04 -0.57563E-06 216 0.105E-02 0.426E-03
DAV: 10 -0.110854311459E+03 -0.42590E-04 -0.29152E-06 224 0.688E-03 0.239E-03
DAV: 11 -0.110854352700E+03 -0.41241E-04 -0.12978E-06 196 0.476E-03 0.208E-03
DAV: 12 -0.110854407520E+03 -0.54820E-04 -0.20306E-06 212 0.540E-03 0.131E-03
DAV: 13 -0.110854440712E+03 -0.33192E-04 -0.15578E-06 196 0.392E-03 0.895E-04
DAV: 14 -0.110854454243E+03 -0.13532E-04 -0.55918E-07 224 0.219E-03 0.651E-04
DAV: 15 -0.110854472498E+03 -0.18254E-04 -0.68553E-07 188 0.192E-03 0.498E-04
DAV: 16 -0.110854480597E+03 -0.80998E-05 -0.31362E-07 216 0.131E-03
25 F= -.11085448E+03 E0= -.11085845E+03 d E =-.319583E-01 mag= 2.0000
curvature: -1.76 expect dE=-0.114E+00 dE for cont linesearch -0.331E-03
trial: gam= 0.88208 g(F)= 0.646E-01 g(S)= 0.000E+00 ort = 0.702E-02 (trialstep = 0.317E+00)
search vector abs. value= 0.281E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110868001832E+03 -0.13529E-01 -0.20095E+00 208 0.552E+00 0.368E-01
DAV: 2 -0.110871051462E+03 -0.30496E-02 -0.46314E-02 240 0.735E-01 0.209E-01
DAV: 3 -0.110871050854E+03 0.60871E-06 -0.15255E-03 236 0.156E-01 0.131E-01
DAV: 4 -0.110871140173E+03 -0.89320E-04 -0.69280E-04 244 0.104E-01 0.578E-02
DAV: 5 -0.110871332650E+03 -0.19248E-03 -0.21204E-04 248 0.554E-02 0.563E-02
DAV: 6 -0.110871356189E+03 -0.23539E-04 -0.72088E-05 224 0.286E-02 0.159E-02
DAV: 7 -0.110871377483E+03 -0.21293E-04 -0.13493E-05 224 0.158E-02 0.119E-02
DAV: 8 -0.110871406813E+03 -0.29330E-04 -0.74384E-06 184 0.107E-02 0.512E-03
DAV: 9 -0.110871422800E+03 -0.15987E-04 -0.17588E-06 224 0.560E-03 0.281E-03
DAV: 10 -0.110871440562E+03 -0.17762E-04 -0.91638E-07 208 0.355E-03 0.121E-03
DAV: 11 -0.110871451969E+03 -0.11407E-04 -0.34815E-07 224 0.210E-03 0.729E-04
DAV: 12 -0.110871461125E+03 -0.91561E-05 -0.17793E-07 200 0.128E-03
26 F= -.11087146E+03 E0= -.11087543E+03 d E =-.169805E-01 mag= 2.0000
trial-energy change: -0.016981 1 .order -0.017048 -0.022470 -0.011625
step: 0.6869(harm= 0.6573) dis= 0.03036 next Energy= -110.878129 (dE=-0.236E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110873077339E+03 -0.16254E-02 -0.27285E+00 208 0.643E+00 0.425E-01
DAV: 2 -0.110877286623E+03 -0.42093E-02 -0.62681E-02 240 0.854E-01 0.242E-01
DAV: 3 -0.110877259482E+03 0.27142E-04 -0.20361E-03 240 0.180E-01 0.152E-01
DAV: 4 -0.110877350517E+03 -0.91035E-04 -0.93311E-04 244 0.121E-01 0.663E-02
DAV: 5 -0.110877607990E+03 -0.25747E-03 -0.27967E-04 248 0.638E-02 0.631E-02
DAV: 6 -0.110877640534E+03 -0.32543E-04 -0.92092E-05 216 0.322E-02 0.183E-02
DAV: 7 -0.110877668330E+03 -0.27797E-04 -0.17817E-05 232 0.180E-02 0.137E-02
DAV: 8 -0.110877709809E+03 -0.41478E-04 -0.96029E-06 184 0.121E-02 0.591E-03
DAV: 9 -0.110877733832E+03 -0.24023E-04 -0.24580E-06 208 0.650E-03 0.318E-03
DAV: 10 -0.110877760423E+03 -0.26591E-04 -0.12738E-06 216 0.411E-03 0.141E-03
DAV: 11 -0.110877778595E+03 -0.18172E-04 -0.50107E-07 208 0.248E-03 0.894E-04
DAV: 12 -0.110877793658E+03 -0.15063E-04 -0.29111E-07 216 0.159E-03 0.702E-04
DAV: 13 -0.110877816837E+03 -0.23179E-04 -0.40983E-07 204 0.170E-03 0.459E-04
DAV: 14 -0.110877834792E+03 -0.17955E-04 -0.37026E-07 208 0.154E-03 0.333E-04
DAV: 15 -0.110877847099E+03 -0.12307E-04 -0.25506E-07 208 0.131E-03 0.246E-04
DAV: 16 -0.110877856382E+03 -0.92833E-05 -0.18966E-07 200 0.976E-04
27 F= -.11087786E+03 E0= -.11088183E+03 d E =-.233758E-01 mag= 2.0000
curvature: -1.29 expect dE=-0.111E+00 dE for cont linesearch -0.219E-04
trial: gam= 1.51180 g(F)= 0.859E-01 g(S)= 0.000E+00 ort =-0.218E-02 (trialstep = 0.152E+00)
search vector abs. value= 0.721E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110886672356E+03 -0.88253E-02 -0.12611E+00 208 0.441E+00 0.262E-01
DAV: 2 -0.110888414565E+03 -0.17422E-02 -0.28505E-02 240 0.566E-01 0.153E-01
DAV: 3 -0.110888685717E+03 -0.27115E-03 -0.75736E-04 232 0.113E-01 0.937E-02
DAV: 4 -0.110888732170E+03 -0.46453E-04 -0.33722E-04 244 0.830E-02 0.376E-02
DAV: 5 -0.110888840100E+03 -0.10793E-03 -0.11410E-04 256 0.436E-02 0.245E-02
DAV: 6 -0.110888868971E+03 -0.28870E-04 -0.21803E-05 232 0.180E-02 0.114E-02
DAV: 7 -0.110888897975E+03 -0.29005E-04 -0.61452E-06 192 0.106E-02 0.664E-03
DAV: 8 -0.110888921552E+03 -0.23576E-04 -0.26638E-06 208 0.637E-03 0.299E-03
DAV: 9 -0.110888937053E+03 -0.15501E-04 -0.82342E-07 196 0.370E-03 0.159E-03
DAV: 10 -0.110888948615E+03 -0.11562E-04 -0.44536E-07 208 0.249E-03 0.847E-04
DAV: 11 -0.110888955331E+03 -0.67163E-05 -0.15866E-07 208 0.145E-03
28 F= -.11088896E+03 E0= -.11089292E+03 d E =-.110989E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.011099 1 .order -0.011126 -0.012585 -0.009667
step: 0.6093(harm= 0.6568) dis= 0.04251 next Energy= -110.904990 (dE=-0.271E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110884214379E+03 0.47342E-02 -0.11344E+01 208 0.132E+01 0.781E-01
DAV: 2 -0.110901687576E+03 -0.17473E-01 -0.25503E-01 236 0.169E+00 0.452E-01
DAV: 3 -0.110903414124E+03 -0.17265E-02 -0.67031E-03 232 0.333E-01 0.276E-01
DAV: 4 -0.110903394446E+03 0.19678E-04 -0.26962E-03 240 0.235E-01 0.105E-01
DAV: 5 -0.110904297409E+03 -0.90296E-03 -0.97080E-04 244 0.124E-01 0.779E-02
DAV: 6 -0.110904444476E+03 -0.14707E-03 -0.17034E-04 248 0.495E-02 0.327E-02
DAV: 7 -0.110904591790E+03 -0.14731E-03 -0.47304E-05 240 0.278E-02 0.204E-02
DAV: 8 -0.110904724821E+03 -0.13303E-03 -0.15210E-05 200 0.162E-02 0.814E-03
DAV: 9 -0.110904811681E+03 -0.86861E-04 -0.69604E-06 212 0.106E-02 0.419E-03
DAV: 10 -0.110904865828E+03 -0.54146E-04 -0.24209E-06 192 0.590E-03 0.249E-03
DAV: 11 -0.110904920419E+03 -0.54592E-04 -0.15044E-06 204 0.441E-03 0.195E-03
DAV: 12 -0.110904979096E+03 -0.58677E-04 -0.17518E-06 196 0.460E-03 0.123E-03
DAV: 13 -0.110905015275E+03 -0.36178E-04 -0.14053E-06 208 0.350E-03 0.952E-04
DAV: 14 -0.110905036025E+03 -0.20750E-04 -0.81957E-07 192 0.243E-03 0.712E-04
DAV: 15 -0.110905054039E+03 -0.18014E-04 -0.75998E-07 200 0.200E-03 0.403E-04
DAV: 16 -0.110905063865E+03 -0.98260E-05 -0.35558E-07 200 0.134E-03
29 F= -.11090506E+03 E0= -.11090901E+03 d E =-.272075E-01 mag= 2.0000
curvature: -2.84 expect dE=-0.327E+00 dE for cont linesearch -0.242E-03
trial: gam= 1.01476 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.784E-02 (trialstep = 0.201E+00)
search vector abs. value= 0.874E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110920068155E+03 -0.15014E-01 -0.26274E+00 208 0.643E+00 0.431E-01
DAV: 2 -0.110922488315E+03 -0.24202E-02 -0.60488E-02 256 0.853E-01 0.286E-01
DAV: 3 -0.110924138809E+03 -0.16505E-02 -0.25546E-03 240 0.202E-01 0.154E-01
DAV: 4 -0.110924402869E+03 -0.26406E-03 -0.80409E-04 244 0.115E-01 0.904E-02
DAV: 5 -0.110924438314E+03 -0.35445E-04 -0.57205E-04 228 0.835E-02 0.935E-02
DAV: 6 -0.110924617072E+03 -0.17876E-03 -0.21679E-04 236 0.540E-02 0.158E-02
DAV: 7 -0.110924703550E+03 -0.86478E-04 -0.26093E-05 224 0.197E-02 0.118E-02
DAV: 8 -0.110924757254E+03 -0.53704E-04 -0.48794E-06 192 0.948E-03 0.638E-03
DAV: 9 -0.110924807734E+03 -0.50480E-04 -0.28917E-06 200 0.700E-03 0.295E-03
DAV: 10 -0.110924834511E+03 -0.26777E-04 -0.14794E-06 216 0.470E-03 0.176E-03
DAV: 11 -0.110924851497E+03 -0.16985E-04 -0.46433E-07 208 0.247E-03 0.155E-03
DAV: 12 -0.110924877776E+03 -0.26279E-04 -0.75707E-07 208 0.294E-03 0.844E-04
DAV: 13 -0.110924890305E+03 -0.12530E-04 -0.44524E-07 216 0.207E-03 0.606E-04
DAV: 14 -0.110924902128E+03 -0.11823E-04 -0.38791E-07 208 0.171E-03 0.415E-04
DAV: 15 -0.110924912035E+03 -0.99071E-05 -0.46985E-07 192 0.167E-03
30 F= -.11092491E+03 E0= -.11092884E+03 d E =-.198482E-01 mag= 2.0000
trial-energy change: -0.019848 1 .order -0.019805 -0.024729 -0.014881
step: 0.4871(harm= 0.5053) dis= 0.03379 next Energy= -110.935604 (dE=-0.305E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110926109433E+03 -0.12073E-02 -0.53049E+00 208 0.913E+00 0.613E-01
DAV: 2 -0.110931809129E+03 -0.56997E-02 -0.12729E-01 252 0.121E+00 0.402E-01
DAV: 3 -0.110934583414E+03 -0.27743E-02 -0.51213E-03 240 0.285E-01 0.217E-01
DAV: 4 -0.110934983211E+03 -0.39980E-03 -0.15980E-03 244 0.162E-01 0.131E-01
DAV: 5 -0.110935037575E+03 -0.54364E-04 -0.11911E-03 228 0.119E-01 0.139E-01
DAV: 6 -0.110935372962E+03 -0.33539E-03 -0.44935E-04 236 0.781E-02 0.236E-02
DAV: 7 -0.110935528415E+03 -0.15545E-03 -0.58610E-05 248 0.288E-02 0.171E-02
DAV: 8 -0.110935616147E+03 -0.87733E-04 -0.88500E-06 192 0.130E-02 0.929E-03
DAV: 9 -0.110935701786E+03 -0.85639E-04 -0.57759E-06 200 0.992E-03 0.442E-03
DAV: 10 -0.110935747428E+03 -0.45642E-04 -0.28767E-06 216 0.663E-03 0.252E-03
DAV: 11 -0.110935776878E+03 -0.29449E-04 -0.90471E-07 208 0.346E-03 0.221E-03
DAV: 12 -0.110935823045E+03 -0.46167E-04 -0.15394E-06 208 0.426E-03 0.120E-03
DAV: 13 -0.110935844972E+03 -0.21927E-04 -0.90649E-07 224 0.297E-03 0.875E-04
DAV: 14 -0.110935865400E+03 -0.20428E-04 -0.74589E-07 192 0.240E-03 0.606E-04
DAV: 15 -0.110935883007E+03 -0.17607E-04 -0.94078E-07 200 0.237E-03 0.404E-04
DAV: 16 -0.110935888999E+03 -0.59922E-05 -0.30969E-07 224 0.141E-03
31 F= -.11093589E+03 E0= -.11093980E+03 d E =-.308251E-01 mag= 2.0000
curvature: -1.79 expect dE=-0.105E+00 dE for cont linesearch -0.142E-04
trial: gam= 0.61104 g(F)= 0.587E-01 g(S)= 0.000E+00 ort = 0.264E-02 (trialstep = 0.258E+00)
search vector abs. value= 0.388E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110947042922E+03 -0.11160E-01 -0.16194E+00 208 0.505E+00 0.308E-01
DAV: 2 -0.110948709849E+03 -0.16669E-02 -0.32784E-02 228 0.628E-01 0.177E-01
DAV: 3 -0.110949523732E+03 -0.81388E-03 -0.98586E-04 264 0.129E-01 0.107E-01
DAV: 4 -0.110949590594E+03 -0.66862E-04 -0.35372E-04 248 0.864E-02 0.450E-02
DAV: 5 -0.110949836475E+03 -0.24588E-03 -0.13782E-04 248 0.457E-02 0.190E-02
DAV: 6 -0.110949904237E+03 -0.67762E-04 -0.19921E-05 232 0.173E-02 0.109E-02
DAV: 7 -0.110949956481E+03 -0.52244E-04 -0.63412E-06 184 0.972E-03 0.908E-03
DAV: 8 -0.110949991876E+03 -0.35395E-04 -0.19255E-06 208 0.579E-03 0.419E-03
DAV: 9 -0.110950035742E+03 -0.43866E-04 -0.15636E-06 192 0.469E-03 0.292E-03
DAV: 10 -0.110950051827E+03 -0.16086E-04 -0.59264E-07 224 0.294E-03 0.117E-03
DAV: 11 -0.110950068079E+03 -0.16252E-04 -0.20437E-07 216 0.144E-03 0.716E-04
DAV: 12 -0.110950090804E+03 -0.22725E-04 -0.27196E-07 208 0.128E-03 0.448E-04
DAV: 13 -0.110950107071E+03 -0.16267E-04 -0.18973E-07 216 0.107E-03 0.330E-04
DAV: 14 -0.110950122623E+03 -0.15552E-04 -0.24896E-07 216 0.114E-03 0.217E-04
DAV: 15 -0.110950131956E+03 -0.93330E-05 -0.17108E-07 216 0.936E-04
32 F= -.11095013E+03 E0= -.11095404E+03 d E =-.142430E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.014243 1 .order -0.014236 -0.015589 -0.012884
step: 1.0336(harm= 1.4889) dis= 0.05081 next Energy= -110.980800 (dE=-0.449E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110948761912E+03 0.13607E-02 -0.14552E+01 208 0.151E+01 0.926E-01
DAV: 2 -0.110968373272E+03 -0.19611E-01 -0.29864E-01 240 0.188E+00 0.532E-01
DAV: 3 -0.110973179344E+03 -0.48061E-02 -0.78138E-03 256 0.368E-01 0.320E-01
DAV: 4 -0.110973288713E+03 -0.10937E-03 -0.30389E-03 240 0.245E-01 0.119E-01
DAV: 5 -0.110975228544E+03 -0.19398E-02 -0.10279E-03 248 0.128E-01 0.589E-02
DAV: 6 -0.110975571800E+03 -0.34326E-03 -0.13186E-04 236 0.421E-02 0.300E-02
DAV: 7 -0.110975876797E+03 -0.30500E-03 -0.40679E-05 220 0.239E-02 0.228E-02
DAV: 8 -0.110976070575E+03 -0.19378E-03 -0.15328E-05 224 0.148E-02 0.143E-02
DAV: 9 -0.110976263514E+03 -0.19294E-03 -0.87707E-06 172 0.129E-02 0.502E-03
DAV: 10 -0.110976355471E+03 -0.91957E-04 -0.36061E-06 208 0.659E-03 0.293E-03
DAV: 11 -0.110976432367E+03 -0.76896E-04 -0.12002E-06 184 0.359E-03 0.198E-03
DAV: 12 -0.110976557408E+03 -0.12504E-03 -0.24555E-06 188 0.387E-03 0.126E-03
DAV: 13 -0.110976632429E+03 -0.75020E-04 -0.14968E-06 208 0.312E-03 0.924E-04
DAV: 14 -0.110976696328E+03 -0.63899E-04 -0.14054E-06 204 0.300E-03 0.692E-04
DAV: 15 -0.110976736349E+03 -0.40021E-04 -0.10743E-06 216 0.243E-03 0.443E-04
DAV: 16 -0.110976755766E+03 -0.19417E-04 -0.40979E-07 208 0.151E-03 0.311E-04
DAV: 17 -0.110976774088E+03 -0.18322E-04 -0.32085E-07 208 0.116E-03 0.239E-04
DAV: 18 -0.110976787346E+03 -0.13258E-04 -0.21128E-07 200 0.928E-04 0.138E-04
DAV: 19 -0.110976792302E+03 -0.49562E-05 -0.68015E-08 216 0.563E-04
33 F= -.11097679E+03 E0= -.11098070E+03 d E =-.409033E-01 mag= 2.0000
curvature: -4.13 expect dE=-0.359E+00 dE for cont linesearch -0.386E-02
ZBRENT: increasing intervall
opt : 2.5841 next Energy= -110.958531 (dE=-0.226E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110837749161E+03 0.13904E+00 -0.57883E+01 208 0.301E+01 0.188E+00
DAV: 2 -0.110931723283E+03 -0.93974E-01 -0.12671E+00 240 0.383E+00 0.108E+00
DAV: 3 -0.110946064961E+03 -0.14342E-01 -0.32660E-02 256 0.742E-01 0.660E-01
DAV: 4 -0.110945128363E+03 0.93660E-03 -0.12533E-02 240 0.459E-01 0.252E-01
DAV: 5 -0.110951401003E+03 -0.62726E-02 -0.40913E-03 240 0.253E-01 0.121E-01
DAV: 6 -0.110952419023E+03 -0.10180E-02 -0.60820E-04 232 0.853E-02 0.780E-02
DAV: 7 -0.110953194610E+03 -0.77559E-03 -0.16495E-04 248 0.510E-02 0.414E-02
DAV: 8 -0.110954128899E+03 -0.93429E-03 -0.76919E-05 232 0.345E-02 0.221E-02
DAV: 9 -0.110954542437E+03 -0.41354E-03 -0.33000E-05 232 0.212E-02 0.888E-03
DAV: 10 -0.110954755068E+03 -0.21263E-03 -0.44970E-06 224 0.817E-03 0.508E-03
DAV: 11 -0.110955049255E+03 -0.29419E-03 -0.59271E-06 184 0.694E-03 0.364E-03
DAV: 12 -0.110955286996E+03 -0.23774E-03 -0.44550E-06 192 0.565E-03 0.301E-03
DAV: 13 -0.110955476955E+03 -0.18996E-03 -0.38444E-06 196 0.531E-03 0.230E-03
DAV: 14 -0.110955641950E+03 -0.16499E-03 -0.50100E-06 212 0.576E-03 0.139E-03
DAV: 15 -0.110955719170E+03 -0.77220E-04 -0.21628E-06 224 0.372E-03 0.112E-03
DAV: 16 -0.110955788670E+03 -0.69500E-04 -0.16573E-06 200 0.298E-03 0.615E-04
DAV: 17 -0.110955835364E+03 -0.46694E-04 -0.98578E-07 216 0.208E-03 0.498E-04
DAV: 18 -0.110955868326E+03 -0.32962E-04 -0.57084E-07 208 0.161E-03 0.266E-04
DAV: 19 -0.110955889158E+03 -0.20832E-04 -0.33800E-07 216 0.119E-03 0.192E-04
DAV: 20 -0.110955899892E+03 -0.10734E-04 -0.13872E-07 216 0.802E-04 0.120E-04
DAV: 21 -0.110955905484E+03 -0.55917E-05 -0.66896E-08 216 0.577E-04
34 F= -.11095591E+03 E0= -.11095981E+03 d E =-.200165E-01 mag= 2.0000
curvature: 19.55 expect dE= 0.106E+02 dE for cont linesearch 0.108E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.4847 next Energy= -110.981087 (dE=-0.452E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110921074929E+03 0.34825E-01 -0.29062E+01 208 0.214E+01 0.132E+00
DAV: 2 -0.110967214727E+03 -0.46140E-01 -0.63416E-01 228 0.272E+00 0.776E-01
DAV: 3 -0.110975493164E+03 -0.82784E-02 -0.19708E-02 256 0.575E-01 0.488E-01
DAV: 4 -0.110975464440E+03 0.28724E-04 -0.93210E-03 256 0.399E-01 0.313E-01
DAV: 5 -0.110977498446E+03 -0.20340E-02 -0.39881E-03 240 0.225E-01 0.104E-01
DAV: 6 -0.110978719321E+03 -0.12209E-02 -0.97710E-04 236 0.120E-01 0.806E-02
DAV: 7 -0.110979280269E+03 -0.56095E-03 -0.21303E-04 228 0.530E-02 0.382E-02
DAV: 8 -0.110979800136E+03 -0.51987E-03 -0.41824E-05 236 0.250E-02 0.172E-02
DAV: 9 -0.110980230219E+03 -0.43008E-03 -0.21256E-05 216 0.165E-02 0.851E-03
DAV: 10 -0.110980449096E+03 -0.21888E-03 -0.52499E-06 200 0.858E-03 0.347E-03
DAV: 11 -0.110980582529E+03 -0.13343E-03 -0.20572E-06 172 0.446E-03 0.261E-03
DAV: 12 -0.110980808594E+03 -0.22606E-03 -0.55077E-06 180 0.598E-03 0.157E-03
DAV: 13 -0.110980931395E+03 -0.12280E-03 -0.38219E-06 204 0.476E-03 0.112E-03
DAV: 14 -0.110981025247E+03 -0.93852E-04 -0.31409E-06 184 0.442E-03 0.850E-04
DAV: 15 -0.110981068854E+03 -0.43607E-04 -0.15189E-06 216 0.285E-03 0.640E-04
DAV: 16 -0.110981089630E+03 -0.20775E-04 -0.52016E-07 208 0.172E-03 0.433E-04
DAV: 17 -0.110981115341E+03 -0.25712E-04 -0.55346E-07 188 0.165E-03 0.336E-04
DAV: 18 -0.110981126509E+03 -0.11168E-04 -0.21754E-07 208 0.101E-03 0.217E-04
DAV: 19 -0.110981136447E+03 -0.99371E-05 -0.14720E-07 192 0.877E-04
35 F= -.11098114E+03 E0= -.11098504E+03 d E =-.452474E-01 mag= 2.0000
curvature: -0.77 expect dE=-0.128E+00 dE for cont linesearch -0.246E-06
trial: gam= 2.66565 g(F)= 0.165E+00 g(S)= 0.000E+00 ort = 0.351E-03 (trialstep = 0.668E-01)
search vector abs. value= 0.293E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110989655433E+03 -0.85289E-02 -0.98144E-01 224 0.393E+00 0.244E-01
DAV: 2 -0.110990844223E+03 -0.11888E-02 -0.21183E-02 220 0.503E-01 0.134E-01
DAV: 3 -0.110991319665E+03 -0.47544E-03 -0.54197E-04 244 0.100E-01 0.839E-02
DAV: 4 -0.110991338268E+03 -0.18603E-04 -0.22365E-04 248 0.656E-02 0.406E-02
DAV: 5 -0.110991433238E+03 -0.94970E-04 -0.99005E-05 248 0.387E-02 0.225E-02
DAV: 6 -0.110991493278E+03 -0.60040E-04 -0.22374E-05 224 0.182E-02 0.118E-02
DAV: 7 -0.110991523629E+03 -0.30351E-04 -0.45754E-06 216 0.917E-03 0.637E-03
DAV: 8 -0.110991559369E+03 -0.35740E-04 -0.21228E-06 192 0.545E-03 0.311E-03
DAV: 9 -0.110991584318E+03 -0.24949E-04 -0.84597E-07 208 0.355E-03 0.159E-03
DAV: 10 -0.110991599181E+03 -0.14863E-04 -0.35805E-07 216 0.203E-03 0.700E-04
DAV: 11 -0.110991609633E+03 -0.10452E-04 -0.15292E-07 216 0.138E-03 0.538E-04
DAV: 12 -0.110991620191E+03 -0.10558E-04 -0.15910E-07 212 0.131E-03 0.346E-04
DAV: 13 -0.110991627524E+03 -0.73323E-05 -0.15558E-07 216 0.112E-03
36 F= -.11099163E+03 E0= -.11099553E+03 d E =-.104911E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.010491 1 .order -0.010498 -0.011110 -0.009886
step: 0.2673(harm= 0.6067) dis= 0.03720 next Energy= -111.031563 (dE=-0.504E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110998103968E+03 -0.64838E-02 -0.88291E+00 208 0.118E+01 0.732E-01
DAV: 2 -0.111010859568E+03 -0.12756E-01 -0.19056E-01 228 0.150E+00 0.398E-01
DAV: 3 -0.111013977996E+03 -0.31184E-02 -0.41787E-03 240 0.282E-01 0.246E-01
DAV: 4 -0.111014093149E+03 -0.11515E-03 -0.18719E-03 244 0.192E-01 0.112E-01
DAV: 5 -0.111015014659E+03 -0.92151E-03 -0.80175E-04 232 0.110E-01 0.581E-02
DAV: 6 -0.111015268537E+03 -0.25388E-03 -0.14559E-04 248 0.467E-02 0.324E-02
DAV: 7 -0.111015423520E+03 -0.15498E-03 -0.33307E-05 256 0.237E-02 0.183E-02
DAV: 8 -0.111015603985E+03 -0.18047E-03 -0.11209E-05 184 0.130E-02 0.832E-03
DAV: 9 -0.111015736197E+03 -0.13221E-03 -0.62637E-06 204 0.992E-03 0.414E-03
DAV: 10 -0.111015794845E+03 -0.58649E-04 -0.18394E-06 224 0.482E-03 0.222E-03
DAV: 11 -0.111015853401E+03 -0.58556E-04 -0.11229E-06 196 0.374E-03 0.165E-03
DAV: 12 -0.111015909768E+03 -0.56366E-04 -0.12908E-06 208 0.374E-03 0.109E-03
DAV: 13 -0.111015948995E+03 -0.39227E-04 -0.12186E-06 216 0.313E-03 0.108E-03
DAV: 14 -0.111015968992E+03 -0.19997E-04 -0.66926E-07 216 0.218E-03 0.546E-04
DAV: 15 -0.111015987898E+03 -0.18905E-04 -0.76981E-07 200 0.190E-03 0.351E-04
DAV: 16 -0.111015997410E+03 -0.95122E-05 -0.35193E-07 216 0.128E-03
37 F= -.11101600E+03 E0= -.11101989E+03 d E =-.348610E-01 mag= 2.0000
curvature: -3.23 expect dE=-0.233E+00 dE for cont linesearch -0.102E-01
ZBRENT: increasing intervall
opt : 0.6683 next Energy= -111.033750 (dE=-0.526E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110959658614E+03 0.56329E-01 -0.35247E+01 208 0.236E+01 0.147E+00
DAV: 2 -0.111018369432E+03 -0.58711E-01 -0.77937E-01 232 0.303E+00 0.790E-01
DAV: 3 -0.111027744276E+03 -0.93748E-02 -0.16510E-02 244 0.548E-01 0.481E-01
DAV: 4 -0.111027056806E+03 0.68747E-03 -0.66739E-03 232 0.370E-01 0.193E-01
DAV: 5 -0.111030990041E+03 -0.39332E-02 -0.26352E-03 240 0.204E-01 0.962E-02
DAV: 6 -0.111031651981E+03 -0.66194E-03 -0.28165E-04 248 0.682E-02 0.540E-02
DAV: 7 -0.111032100922E+03 -0.44894E-03 -0.10244E-04 264 0.416E-02 0.331E-02
DAV: 8 -0.111032593490E+03 -0.49257E-03 -0.43301E-05 236 0.238E-02 0.159E-02
DAV: 9 -0.111032902709E+03 -0.30922E-03 -0.17393E-05 240 0.172E-02 0.885E-03
DAV: 10 -0.111033058994E+03 -0.15628E-03 -0.48728E-06 192 0.791E-03 0.431E-03
DAV: 11 -0.111033210720E+03 -0.15173E-03 -0.31702E-06 196 0.634E-03 0.325E-03
DAV: 12 -0.111033376568E+03 -0.16585E-03 -0.43141E-06 196 0.699E-03 0.219E-03
DAV: 13 -0.111033493055E+03 -0.11649E-03 -0.46248E-06 200 0.620E-03 0.223E-03
DAV: 14 -0.111033549549E+03 -0.56495E-04 -0.24776E-06 232 0.437E-03 0.112E-03
DAV: 15 -0.111033587358E+03 -0.37809E-04 -0.15832E-06 200 0.301E-03 0.826E-04
DAV: 16 -0.111033620718E+03 -0.33359E-04 -0.13601E-06 200 0.243E-03 0.453E-04
DAV: 17 -0.111033640486E+03 -0.19768E-04 -0.68588E-07 200 0.174E-03 0.295E-04
DAV: 18 -0.111033655233E+03 -0.14747E-04 -0.43872E-07 192 0.131E-03 0.207E-04
DAV: 19 -0.111033664627E+03 -0.93935E-05 -0.23935E-07 200 0.998E-04
38 F= -.11103366E+03 E0= -.11103755E+03 d E =-.525282E-01 mag= 2.0000
curvature: -5.62 expect dE=-0.632E+00 dE for cont linesearch -0.131E-03
trial: gam= 0.73813 g(F)= 0.112E+00 g(S)= 0.000E+00 ort =-0.824E-02 (trialstep = 0.187E+00)
search vector abs. value= 0.169E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111041591124E+03 -0.79359E-02 -0.50125E+00 208 0.883E+00 0.526E-01
DAV: 2 -0.111048844064E+03 -0.72529E-02 -0.10731E-01 248 0.112E+00 0.290E-01
DAV: 3 -0.111050314386E+03 -0.14703E-02 -0.22452E-03 268 0.200E-01 0.179E-01
DAV: 4 -0.111050169356E+03 0.14503E-03 -0.14503E-03 264 0.168E-01 0.950E-02
DAV: 5 -0.111050887294E+03 -0.71794E-03 -0.51205E-04 248 0.898E-02 0.405E-02
DAV: 6 -0.111051007991E+03 -0.12070E-03 -0.84485E-05 248 0.352E-02 0.229E-02
DAV: 7 -0.111051057070E+03 -0.49079E-04 -0.21487E-05 208 0.158E-02 0.171E-02
DAV: 8 -0.111051144675E+03 -0.87605E-04 -0.82205E-06 184 0.119E-02 0.661E-03
DAV: 9 -0.111051209876E+03 -0.65201E-04 -0.33311E-06 200 0.724E-03 0.281E-03
DAV: 10 -0.111051242716E+03 -0.32840E-04 -0.12484E-06 224 0.445E-03 0.146E-03
DAV: 11 -0.111051266552E+03 -0.23837E-04 -0.46138E-07 208 0.249E-03 0.133E-03
DAV: 12 -0.111051287208E+03 -0.20656E-04 -0.40478E-07 216 0.205E-03 0.795E-04
DAV: 13 -0.111051308465E+03 -0.21257E-04 -0.42814E-07 228 0.184E-03 0.552E-04
DAV: 14 -0.111051325948E+03 -0.17483E-04 -0.45370E-07 212 0.171E-03 0.363E-04
DAV: 15 -0.111051334048E+03 -0.81005E-05 -0.23466E-07 224 0.116E-03
39 F= -.11105133E+03 E0= -.11105522E+03 d E =-.176694E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.017669 1 .order -0.017691 -0.019904 -0.015478
step: 0.7485(harm= 0.8417) dis= 0.08011 next Energy= -111.078426 (dE=-0.448E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110984735077E+03 0.66591E-01 -0.45026E+01 208 0.265E+01 0.158E+00
DAV: 2 -0.111062529571E+03 -0.77794E-01 -0.10100E+00 240 0.342E+00 0.882E-01
DAV: 3 -0.111071230626E+03 -0.87011E-02 -0.19314E-02 240 0.580E-01 0.537E-01
DAV: 4 -0.111070393026E+03 0.83760E-03 -0.95013E-03 240 0.435E-01 0.198E-01
DAV: 5 -0.111074554164E+03 -0.41611E-02 -0.32764E-03 236 0.228E-01 0.145E-01
DAV: 6 -0.111074880809E+03 -0.32664E-03 -0.53874E-04 244 0.860E-02 0.585E-02
DAV: 7 -0.111075301161E+03 -0.42035E-03 -0.11843E-04 232 0.413E-02 0.397E-02
DAV: 8 -0.111075805704E+03 -0.50454E-03 -0.76878E-05 224 0.327E-02 0.198E-02
DAV: 9 -0.111075989237E+03 -0.18353E-03 -0.13873E-05 208 0.156E-02 0.633E-03
DAV: 10 -0.111076159973E+03 -0.17074E-03 -0.79480E-06 168 0.107E-02 0.450E-03
DAV: 11 -0.111076256877E+03 -0.96905E-04 -0.23560E-06 216 0.617E-03 0.351E-03
DAV: 12 -0.111076400325E+03 -0.14345E-03 -0.40280E-06 196 0.642E-03 0.204E-03
DAV: 13 -0.111076509928E+03 -0.10960E-03 -0.39929E-06 216 0.568E-03 0.131E-03
DAV: 14 -0.111076569465E+03 -0.59537E-04 -0.20599E-06 216 0.400E-03 0.111E-03
DAV: 15 -0.111076618370E+03 -0.48905E-04 -0.20154E-06 208 0.333E-03 0.713E-04
DAV: 16 -0.111076646966E+03 -0.28596E-04 -0.97408E-07 216 0.226E-03 0.536E-04
DAV: 17 -0.111076666547E+03 -0.19582E-04 -0.60955E-07 208 0.168E-03 0.306E-04
DAV: 18 -0.111076679280E+03 -0.12733E-04 -0.34117E-07 208 0.125E-03 0.240E-04
DAV: 19 -0.111076688984E+03 -0.97040E-05 -0.22144E-07 208 0.945E-04
40 F= -.11107669E+03 E0= -.11108060E+03 d E =-.430244E-01 mag= 2.0000
curvature: -6.57 expect dE=-0.104E+01 dE for cont linesearch -0.174E-03
trial: gam= 1.14339 g(F)= 0.158E+00 g(S)= 0.000E+00 ort = 0.670E-02 (trialstep = 0.212E+00)
search vector abs. value= 0.239E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111086020109E+03 -0.93408E-02 -0.96187E+00 208 0.121E+01 0.720E-01
DAV: 2 -0.111100070876E+03 -0.14051E-01 -0.21063E-01 252 0.155E+00 0.425E-01
DAV: 3 -0.111102672841E+03 -0.26020E-02 -0.55637E-03 224 0.297E-01 0.258E-01
DAV: 4 -0.111102637674E+03 0.35167E-04 -0.20907E-03 252 0.198E-01 0.130E-01
DAV: 5 -0.111103600566E+03 -0.96289E-03 -0.11816E-03 232 0.125E-01 0.107E-01
DAV: 6 -0.111103850056E+03 -0.24949E-03 -0.34928E-04 240 0.693E-02 0.285E-02
DAV: 7 -0.111103927216E+03 -0.77160E-04 -0.61042E-05 228 0.264E-02 0.199E-02
DAV: 8 -0.111104013380E+03 -0.86164E-04 -0.13461E-05 196 0.159E-02 0.994E-03
DAV: 9 -0.111104088483E+03 -0.75103E-04 -0.62882E-06 184 0.102E-02 0.423E-03
DAV: 10 -0.111104138766E+03 -0.50283E-04 -0.24688E-06 200 0.609E-03 0.210E-03
DAV: 11 -0.111104170581E+03 -0.31816E-04 -0.77547E-07 204 0.320E-03 0.192E-03
DAV: 12 -0.111104206573E+03 -0.35991E-04 -0.67534E-07 196 0.271E-03 0.953E-04
DAV: 13 -0.111104232213E+03 -0.25640E-04 -0.37118E-07 232 0.176E-03 0.687E-04
DAV: 14 -0.111104270102E+03 -0.37889E-04 -0.79757E-07 208 0.225E-03 0.455E-04
DAV: 15 -0.111104283293E+03 -0.13191E-04 -0.31437E-07 232 0.145E-03 0.321E-04
DAV: 16 -0.111104296581E+03 -0.13288E-04 -0.26016E-07 208 0.122E-03 0.204E-04
DAV: 17 -0.111104304256E+03 -0.76752E-05 -0.14270E-07 216 0.818E-04
41 F= -.11110430E+03 E0= -.11110823E+03 d E =-.276153E-01 mag= 2.0000
trial-energy change: -0.027615 1 .order -0.027598 -0.035226 -0.019970
step: 0.4904(harm= 0.4904) dis= 0.06028 next Energy= -111.117358 (dE=-0.407E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111086441950E+03 0.17855E-01 -0.16482E+01 208 0.159E+01 0.945E-01
DAV: 2 -0.111111678293E+03 -0.25236E-01 -0.36482E-01 252 0.203E+00 0.548E-01
DAV: 3 -0.111115589705E+03 -0.39114E-02 -0.90395E-03 232 0.380E-01 0.334E-01
DAV: 4 -0.111115352924E+03 0.23678E-03 -0.34896E-03 252 0.257E-01 0.159E-01
DAV: 5 -0.111117042404E+03 -0.16895E-02 -0.17725E-03 232 0.155E-01 0.112E-01
DAV: 6 -0.111117433079E+03 -0.39067E-03 -0.45025E-04 248 0.790E-02 0.358E-02
DAV: 7 -0.111117547005E+03 -0.11393E-03 -0.85014E-05 232 0.304E-02 0.250E-02
DAV: 8 -0.111117692218E+03 -0.14521E-03 -0.22266E-05 204 0.197E-02 0.122E-02
DAV: 9 -0.111117805762E+03 -0.11354E-03 -0.88980E-06 180 0.123E-02 0.464E-03
DAV: 10 -0.111117876472E+03 -0.70710E-04 -0.36229E-06 208 0.736E-03 0.266E-03
DAV: 11 -0.111117924978E+03 -0.48506E-04 -0.10887E-06 180 0.379E-03 0.235E-03
DAV: 12 -0.111117981912E+03 -0.56934E-04 -0.11218E-06 200 0.343E-03 0.120E-03
DAV: 13 -0.111118020216E+03 -0.38304E-04 -0.61350E-07 208 0.226E-03 0.862E-04
DAV: 14 -0.111118075933E+03 -0.55717E-04 -0.13166E-06 208 0.292E-03 0.556E-04
DAV: 15 -0.111118094732E+03 -0.18799E-04 -0.48780E-07 232 0.184E-03 0.408E-04
DAV: 16 -0.111118114016E+03 -0.19285E-04 -0.41449E-07 208 0.156E-03 0.259E-04
DAV: 17 -0.111118125116E+03 -0.11100E-04 -0.22763E-07 216 0.105E-03 0.180E-04
DAV: 18 -0.111118132896E+03 -0.77802E-05 -0.12641E-07 200 0.792E-04
42 F= -.11111813E+03 E0= -.11112209E+03 d E =-.414439E-01 mag= 2.0000
curvature: -3.53 expect dE=-0.332E+00 dE for cont linesearch -0.387E-04
trial: gam= 0.66183 g(F)= 0.941E-01 g(S)= 0.000E+00 ort = 0.512E-02 (trialstep = 0.268E+00)
search vector abs. value= 0.115E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111124677260E+03 -0.65521E-02 -0.82791E+00 208 0.110E+01 0.658E-01
DAV: 2 -0.111137919282E+03 -0.13242E-01 -0.18227E-01 252 0.141E+00 0.353E-01
DAV: 3 -0.111140033606E+03 -0.21143E-02 -0.32830E-03 260 0.235E-01 0.217E-01
DAV: 4 -0.111139973350E+03 0.60256E-04 -0.15746E-03 248 0.173E-01 0.931E-02
DAV: 5 -0.111140830478E+03 -0.85713E-03 -0.61466E-04 224 0.959E-02 0.515E-02
DAV: 6 -0.111140917638E+03 -0.87160E-04 -0.10020E-04 240 0.366E-02 0.246E-02
DAV: 7 -0.111140918101E+03 -0.46217E-06 -0.28619E-05 224 0.177E-02
43 F= -.11114092E+03 E0= -.11114490E+03 d E =-.227852E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.022785 1 .order -0.022947 -0.026125 -0.019770
step: 1.0719(harm= 1.1016) dis= 0.08846 next Energy= -111.171828 (dE=-0.537E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111006949853E+03 0.13397E+00 -0.74378E+01 208 0.330E+01 0.200E+00
DAV: 2 -0.111157051588E+03 -0.15010E+00 -0.18017E+00 252 0.441E+00 0.111E+00
DAV: 3 -0.111166226716E+03 -0.91751E-02 -0.37285E-02 240 0.758E-01 0.673E-01
DAV: 4 -0.111165716940E+03 0.50978E-03 -0.11733E-02 220 0.473E-01 0.303E-01
DAV: 5 -0.111169746210E+03 -0.40293E-02 -0.52753E-03 236 0.287E-01 0.162E-01
DAV: 6 -0.111170067311E+03 -0.32110E-03 -0.12111E-03 220 0.123E-01 0.758E-02
DAV: 7 -0.111170371348E+03 -0.30404E-03 -0.14270E-04 256 0.517E-02 0.457E-02
DAV: 8 -0.111170708349E+03 -0.33700E-03 -0.10933E-04 236 0.400E-02 0.192E-02
DAV: 9 -0.111170836404E+03 -0.12806E-03 -0.22272E-05 232 0.195E-02 0.697E-03
DAV: 10 -0.111170947151E+03 -0.11075E-03 -0.76316E-06 208 0.104E-02 0.413E-03
DAV: 11 -0.111171024914E+03 -0.77763E-04 -0.24919E-06 224 0.565E-03 0.320E-03
DAV: 12 -0.111171125053E+03 -0.10014E-03 -0.31074E-06 196 0.552E-03 0.189E-03
DAV: 13 -0.111171216646E+03 -0.91593E-04 -0.33109E-06 216 0.499E-03 0.128E-03
DAV: 14 -0.111171269724E+03 -0.53079E-04 -0.18859E-06 216 0.370E-03 0.103E-03
DAV: 15 -0.111171305817E+03 -0.36093E-04 -0.13494E-06 216 0.289E-03 0.751E-04
DAV: 16 -0.111171332843E+03 -0.27026E-04 -0.93217E-07 208 0.230E-03 0.532E-04
DAV: 17 -0.111171347496E+03 -0.14653E-04 -0.43978E-07 224 0.154E-03 0.339E-04
DAV: 18 -0.111171358967E+03 -0.11471E-04 -0.32753E-07 204 0.128E-03 0.240E-04
DAV: 19 -0.111171364956E+03 -0.59892E-05 -0.13637E-07 224 0.835E-04
44 F= -.11117136E+03 E0= -.11117537E+03 d E =-.532321E-01 mag= 2.0000
curvature: -6.47 expect dE=-0.101E+01 dE for cont linesearch -0.842E-06
trial: gam= 1.67598 g(F)= 0.157E+00 g(S)= 0.000E+00 ort = 0.386E-03 (trialstep = 0.146E+00)
search vector abs. value= 0.338E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111176180736E+03 -0.48218E-02 -0.76575E+00 216 0.106E+01 0.635E-01
DAV: 2 -0.111189123005E+03 -0.12942E-01 -0.17133E-01 252 0.136E+00 0.331E-01
DAV: 3 -0.111190888394E+03 -0.17654E-02 -0.27625E-03 260 0.212E-01 0.203E-01
DAV: 4 -0.111190812601E+03 0.75793E-04 -0.12062E-03 260 0.154E-01 0.796E-02
DAV: 5 -0.111191400341E+03 -0.58774E-03 -0.51053E-04 252 0.874E-02 0.332E-02
DAV: 6 -0.111191484656E+03 -0.84314E-04 -0.46684E-05 268 0.293E-02 0.204E-02
DAV: 7 -0.111191524974E+03 -0.40318E-04 -0.18139E-05 200 0.158E-02 0.147E-02
DAV: 8 -0.111191563802E+03 -0.38828E-04 -0.60492E-06 216 0.105E-02 0.572E-03
DAV: 9 -0.111191599523E+03 -0.35721E-04 -0.28076E-06 192 0.677E-03 0.280E-03
DAV: 10 -0.111191624132E+03 -0.24609E-04 -0.15036E-06 212 0.497E-03 0.179E-03
DAV: 11 -0.111191639723E+03 -0.15591E-04 -0.53050E-07 216 0.277E-03 0.121E-03
DAV: 12 -0.111191663130E+03 -0.23407E-04 -0.55409E-07 204 0.272E-03 0.751E-04
DAV: 13 -0.111191682615E+03 -0.19485E-04 -0.62490E-07 220 0.257E-03 0.517E-04
DAV: 14 -0.111191692435E+03 -0.98206E-05 -0.33867E-07 216 0.173E-03
45 F= -.11119169E+03 E0= -.11119570E+03 d E =-.203275E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.020327 1 .order -0.020333 -0.022897 -0.017769
step: 0.5820(harm= 0.6497) dis= 0.07889 next Energy= -111.222480 (dE=-0.511E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111068418953E+03 0.12326E+00 -0.68753E+01 224 0.316E+01 0.194E+00
DAV: 2 -0.111210458104E+03 -0.14204E+00 -0.16959E+00 232 0.424E+00 0.106E+00
DAV: 3 -0.111216100145E+03 -0.56420E-02 -0.34987E-02 264 0.740E-01 0.650E-01
DAV: 4 -0.111215733850E+03 0.36630E-03 -0.11833E-02 244 0.469E-01 0.323E-01
DAV: 5 -0.111219198544E+03 -0.34647E-02 -0.52197E-03 240 0.298E-01 0.139E-01
DAV: 6 -0.111219797775E+03 -0.59923E-03 -0.15256E-03 224 0.143E-01 0.894E-02
DAV: 7 -0.111220079840E+03 -0.28207E-03 -0.18090E-04 248 0.554E-02 0.447E-02
DAV: 8 -0.111220362995E+03 -0.28316E-03 -0.82694E-05 220 0.355E-02 0.216E-02
DAV: 9 -0.111220569302E+03 -0.20631E-03 -0.25623E-05 224 0.219E-02 0.805E-03
DAV: 10 -0.111220681063E+03 -0.11176E-03 -0.84723E-06 200 0.120E-02 0.474E-03
DAV: 11 -0.111220784498E+03 -0.10343E-03 -0.34005E-06 184 0.770E-03 0.361E-03
DAV: 12 -0.111220927779E+03 -0.14328E-03 -0.47573E-06 196 0.877E-03 0.222E-03
DAV: 13 -0.111221019015E+03 -0.91236E-04 -0.43794E-06 212 0.699E-03 0.150E-03
DAV: 14 -0.111221072660E+03 -0.53645E-04 -0.23683E-06 216 0.477E-03 0.109E-03
DAV: 15 -0.111221105904E+03 -0.33244E-04 -0.16187E-06 224 0.330E-03 0.802E-04
DAV: 16 -0.111221131660E+03 -0.25756E-04 -0.11669E-06 196 0.256E-03 0.503E-04
DAV: 17 -0.111221146762E+03 -0.15102E-04 -0.59676E-07 216 0.175E-03 0.326E-04
DAV: 18 -0.111221158255E+03 -0.11493E-04 -0.41009E-07 208 0.138E-03 0.216E-04
DAV: 19 -0.111221165061E+03 -0.68065E-05 -0.22883E-07 224 0.103E-03
46 F= -.11122117E+03 E0= -.11122517E+03 d E =-.498001E-01 mag= 2.0000
curvature: -6.85 expect dE=-0.627E+00 dE for cont linesearch -0.291E-03
trial: gam= 0.31504 g(F)= 0.916E-01 g(S)= 0.000E+00 ort = 0.120E-01 (trialstep = 0.233E+00)
search vector abs. value= 0.435E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111235710493E+03 -0.14552E-01 -0.25281E+00 208 0.622E+00 0.374E-01
DAV: 2 -0.111239372039E+03 -0.36615E-02 -0.57359E-02 268 0.810E-01 0.219E-01
DAV: 3 -0.111240191027E+03 -0.81899E-03 -0.14274E-03 248 0.163E-01 0.129E-01
DAV: 4 -0.111240351706E+03 -0.16068E-03 -0.61242E-04 260 0.106E-01 0.622E-02
DAV: 5 -0.111240513969E+03 -0.16226E-03 -0.29315E-04 256 0.666E-02 0.390E-02
DAV: 6 -0.111240597339E+03 -0.83369E-04 -0.61240E-05 248 0.299E-02 0.139E-02
DAV: 7 -0.111240653649E+03 -0.56310E-04 -0.10761E-05 212 0.129E-02 0.105E-02
DAV: 8 -0.111240692244E+03 -0.38596E-04 -0.68226E-06 216 0.106E-02 0.516E-03
DAV: 9 -0.111240713956E+03 -0.21712E-04 -0.19245E-06 208 0.548E-03 0.251E-03
DAV: 10 -0.111240727789E+03 -0.13833E-04 -0.58097E-07 224 0.294E-03 0.151E-03
DAV: 11 -0.111240741809E+03 -0.14020E-04 -0.38178E-07 212 0.223E-03 0.103E-03
DAV: 12 -0.111240758292E+03 -0.16483E-04 -0.37043E-07 216 0.197E-03 0.648E-04
DAV: 13 -0.111240767604E+03 -0.93126E-05 -0.18266E-07 224 0.141E-03
47 F= -.11124077E+03 E0= -.11124478E+03 d E =-.196025E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.019603 1 .order -0.019599 -0.022199 -0.016998
step: 0.9313(harm= 0.9938) dis= 0.03822 next Energy= -111.268544 (dE=-0.474E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111221165559E+03 0.19593E-01 -0.22734E+01 224 0.187E+01 0.114E+00
DAV: 2 -0.111259318536E+03 -0.38153E-01 -0.53726E-01 256 0.247E+00 0.660E-01
DAV: 3 -0.111265005452E+03 -0.56869E-02 -0.12322E-02 248 0.482E-01 0.393E-01
DAV: 4 -0.111265078198E+03 -0.72746E-04 -0.68102E-03 256 0.338E-01 0.201E-01
DAV: 5 -0.111266766007E+03 -0.16878E-02 -0.26608E-03 240 0.198E-01 0.114E-01
DAV: 6 -0.111267381286E+03 -0.61528E-03 -0.58612E-04 256 0.921E-02 0.394E-02
DAV: 7 -0.111267697265E+03 -0.31598E-03 -0.90556E-05 232 0.353E-02 0.315E-02
DAV: 8 -0.111267895208E+03 -0.19794E-03 -0.44232E-05 248 0.262E-02 0.148E-02
DAV: 9 -0.111268032866E+03 -0.13766E-03 -0.94500E-06 200 0.123E-02 0.661E-03
DAV: 10 -0.111268110738E+03 -0.77872E-04 -0.33260E-06 216 0.719E-03 0.400E-03
DAV: 11 -0.111268188479E+03 -0.77741E-04 -0.25372E-06 184 0.597E-03 0.273E-03
DAV: 12 -0.111268265093E+03 -0.76614E-04 -0.23493E-06 208 0.495E-03 0.190E-03
DAV: 13 -0.111268341741E+03 -0.76648E-04 -0.25605E-06 216 0.487E-03 0.132E-03
DAV: 14 -0.111268398341E+03 -0.56599E-04 -0.29679E-06 224 0.472E-03 0.707E-04
DAV: 15 -0.111268422718E+03 -0.24377E-04 -0.11809E-06 224 0.288E-03 0.527E-04
DAV: 16 -0.111268437871E+03 -0.15153E-04 -0.58783E-07 208 0.177E-03 0.372E-04
DAV: 17 -0.111268450189E+03 -0.12317E-04 -0.41018E-07 224 0.136E-03 0.216E-04
DAV: 18 -0.111268458361E+03 -0.81727E-05 -0.25877E-07 208 0.108E-03
48 F= -.11126846E+03 E0= -.11127247E+03 d E =-.472933E-01 mag= 2.0000
curvature: -2.25 expect dE=-0.299E+00 dE for cont linesearch -0.201E-03
trial: gam= 1.44148 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.623E-02 (trialstep = 0.154E+00)
search vector abs. value= 0.105E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111282434991E+03 -0.13985E-01 -0.29667E+00 212 0.676E+00 0.467E-01
DAV: 2 -0.111284377939E+03 -0.19429E-02 -0.71111E-02 244 0.913E-01 0.307E-01
DAV: 3 -0.111286996027E+03 -0.26181E-02 -0.31365E-03 232 0.216E-01 0.141E-01
DAV: 4 -0.111287643595E+03 -0.64757E-03 -0.97572E-04 260 0.116E-01 0.987E-02
DAV: 5 -0.111287835092E+03 -0.19150E-03 -0.49755E-04 240 0.827E-02 0.703E-02
DAV: 6 -0.111287998504E+03 -0.16341E-03 -0.15691E-04 264 0.491E-02 0.151E-02
DAV: 7 -0.111288101848E+03 -0.10334E-03 -0.31684E-05 224 0.210E-02 0.129E-02
DAV: 8 -0.111288190244E+03 -0.88396E-04 -0.49454E-06 204 0.895E-03 0.564E-03
DAV: 9 -0.111288260433E+03 -0.70189E-04 -0.29017E-06 188 0.649E-03 0.249E-03
DAV: 10 -0.111288290270E+03 -0.29837E-04 -0.78485E-07 224 0.331E-03 0.135E-03
DAV: 11 -0.111288319125E+03 -0.28855E-04 -0.43751E-07 200 0.233E-03 0.117E-03
DAV: 12 -0.111288354156E+03 -0.35032E-04 -0.54809E-07 212 0.237E-03 0.686E-04
DAV: 13 -0.111288372698E+03 -0.18542E-04 -0.30376E-07 224 0.170E-03 0.498E-04
DAV: 14 -0.111288393544E+03 -0.20846E-04 -0.41519E-07 212 0.172E-03 0.351E-04
DAV: 15 -0.111288402608E+03 -0.90632E-05 -0.22797E-07 224 0.127E-03
49 F= -.11128840E+03 E0= -.11129238E+03 d E =-.199442E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.019944 1 .order -0.019963 -0.021789 -0.018137
step: 0.6145(harm= 0.9165) dis= 0.04014 next Energy= -111.333456 (dE=-0.650E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111269959477E+03 0.18434E-01 -0.26717E+01 212 0.203E+01 0.137E+00
DAV: 2 -0.111304665818E+03 -0.34706E-01 -0.67656E-01 252 0.274E+00 0.778E-01
DAV: 3 -0.111319222087E+03 -0.14556E-01 -0.21395E-02 248 0.585E-01 0.407E-01
DAV: 4 -0.111321972366E+03 -0.27503E-02 -0.14671E-02 240 0.348E-01 0.296E-01
DAV: 5 -0.111323225195E+03 -0.12528E-02 -0.99590E-03 240 0.223E-01 0.189E-01
DAV: 6 -0.111324230136E+03 -0.10049E-02 -0.11801E-03 244 0.135E-01 0.489E-02
DAV: 7 -0.111324765617E+03 -0.53548E-03 -0.25822E-04 232 0.591E-02 0.414E-02
DAV: 8 -0.111325175279E+03 -0.40966E-03 -0.44398E-05 216 0.258E-02 0.171E-02
DAV: 9 -0.111325536123E+03 -0.36084E-03 -0.18071E-05 200 0.162E-02 0.722E-03
DAV: 10 -0.111325689266E+03 -0.15314E-03 -0.45202E-06 216 0.868E-03 0.384E-03
DAV: 11 -0.111325840088E+03 -0.15082E-03 -0.30457E-06 160 0.614E-03 0.371E-03
DAV: 12 -0.111325996334E+03 -0.15625E-03 -0.32278E-06 196 0.595E-03 0.204E-03
DAV: 13 -0.111326121889E+03 -0.12556E-03 -0.32959E-06 196 0.558E-03 0.155E-03
DAV: 14 -0.111326219528E+03 -0.97639E-04 -0.29642E-06 212 0.498E-03 0.954E-04
DAV: 15 -0.111326261222E+03 -0.41695E-04 -0.15918E-06 224 0.337E-03 0.629E-04
DAV: 16 -0.111326287487E+03 -0.26265E-04 -0.10120E-06 200 0.240E-03 0.440E-04
DAV: 17 -0.111326300418E+03 -0.12931E-04 -0.49413E-07 232 0.159E-03 0.326E-04
DAV: 18 -0.111326310048E+03 -0.96304E-05 -0.29760E-07 208 0.116E-03
50 F= -.11132631E+03 E0= -.11133022E+03 d E =-.578517E-01 mag= 2.0000
curvature: -2.87 expect dE=-0.248E+00 dE for cont linesearch -0.592E-02
ZBRENT: increasing intervall
opt : 1.5361 next Energy= -111.303405 (dE=-0.349E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111041504344E+03 0.28480E+00 -0.10642E+02 220 0.405E+01 0.271E+00
DAV: 2 -0.111276846165E+03 -0.23534E+00 -0.28969E+00 240 0.568E+00 0.136E+00
DAV: 3 -0.111289073576E+03 -0.12227E-01 -0.75173E-02 272 0.110E+00 0.811E-01
DAV: 4 -0.111288947045E+03 0.12653E-03 -0.28134E-02 236 0.725E-01 0.411E-01
DAV: 5 -0.111296398485E+03 -0.74514E-02 -0.81022E-03 248 0.371E-01 0.176E-01
DAV: 6 -0.111299138531E+03 -0.27400E-02 -0.45597E-03 240 0.200E-01 0.140E-01
DAV: 7 -0.111300206860E+03 -0.10683E-02 -0.74129E-04 248 0.848E-02 0.572E-02
DAV: 8 -0.111301311271E+03 -0.11044E-02 -0.15945E-04 224 0.504E-02 0.320E-02
DAV: 9 -0.111302193726E+03 -0.88245E-03 -0.55678E-05 224 0.241E-02 0.330E-02
DAV: 10 -0.111302641758E+03 -0.44803E-03 -0.27180E-05 208 0.188E-02 0.843E-03
DAV: 11 -0.111303073712E+03 -0.43195E-03 -0.11592E-05 168 0.127E-02 0.604E-03
DAV: 12 -0.111303568347E+03 -0.49463E-03 -0.13420E-05 192 0.116E-02 0.523E-03
DAV: 13 -0.111303950489E+03 -0.38214E-03 -0.12095E-05 180 0.117E-02 0.293E-03
DAV: 14 -0.111304194432E+03 -0.24394E-03 -0.12488E-05 212 0.963E-03 0.204E-03
DAV: 15 -0.111304298653E+03 -0.10422E-03 -0.29553E-06 200 0.510E-03 0.130E-03
DAV: 16 -0.111304346741E+03 -0.48087E-04 -0.12289E-06 208 0.310E-03 0.975E-04
DAV: 17 -0.111304390149E+03 -0.43408E-04 -0.10956E-06 200 0.262E-03 0.591E-04
DAV: 18 -0.111304414869E+03 -0.24720E-04 -0.71982E-07 208 0.188E-03 0.428E-04
DAV: 19 -0.111304429689E+03 -0.14821E-04 -0.39429E-07 192 0.148E-03 0.245E-04
DAV: 20 -0.111304439682E+03 -0.99923E-05 -0.26426E-07 208 0.110E-03
51 F= -.11130444E+03 E0= -.11130831E+03 d E =-.359813E-01 mag= 2.0000
curvature: 11.11 expect dE= 0.657E+01 dE for cont linesearch 0.952E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9178 next Energy= -111.333379 (dE=-0.649E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111224330452E+03 0.80099E-01 -0.48061E+01 224 0.272E+01 0.177E+00
DAV: 2 -0.111318100633E+03 -0.93770E-01 -0.12567E+00 248 0.375E+00 0.922E-01
DAV: 3 -0.111325816738E+03 -0.77161E-02 -0.32337E-02 264 0.764E-01 0.518E-01
DAV: 4 -0.111325723450E+03 0.93288E-04 -0.13283E-02 248 0.463E-01 0.237E-01
DAV: 5 -0.111329090845E+03 -0.33674E-02 -0.54749E-03 264 0.266E-01 0.166E-01
DAV: 6 -0.111329448312E+03 -0.35747E-03 -0.25001E-03 244 0.125E-01 0.886E-02
DAV: 7 -0.111330625155E+03 -0.11768E-02 -0.25259E-04 240 0.547E-02 0.573E-02
DAV: 8 -0.111331604054E+03 -0.97890E-03 -0.16769E-04 232 0.394E-02 0.413E-02
DAV: 9 -0.111331966521E+03 -0.36247E-03 -0.31142E-05 208 0.224E-02 0.128E-02
DAV: 10 -0.111332350688E+03 -0.38417E-03 -0.16119E-05 184 0.151E-02 0.554E-03
DAV: 11 -0.111332576854E+03 -0.22617E-03 -0.54755E-06 200 0.860E-03 0.427E-03
DAV: 12 -0.111332880533E+03 -0.30368E-03 -0.75283E-06 176 0.869E-03 0.277E-03
DAV: 13 -0.111333177624E+03 -0.29709E-03 -0.13882E-05 224 0.100E-02 0.176E-03
DAV: 14 -0.111333298580E+03 -0.12096E-03 -0.40598E-06 216 0.576E-03 0.117E-03
DAV: 15 -0.111333375965E+03 -0.77385E-04 -0.27166E-06 216 0.386E-03 0.954E-04
DAV: 16 -0.111333409443E+03 -0.33479E-04 -0.91672E-07 224 0.226E-03 0.590E-04
DAV: 17 -0.111333435775E+03 -0.26332E-04 -0.74775E-07 216 0.179E-03 0.365E-04
DAV: 18 -0.111333450046E+03 -0.14270E-04 -0.45525E-07 216 0.136E-03 0.215E-04
DAV: 19 -0.111333456568E+03 -0.65226E-05 -0.17811E-07 216 0.916E-04
52 F= -.11133346E+03 E0= -.11133734E+03 d E =-.649982E-01 mag= 2.0000
curvature: -0.83 expect dE=-0.145E+00 dE for cont linesearch -0.307E-06
trial: gam= 1.43915 g(F)= 0.176E+00 g(S)= 0.000E+00 ort = 0.626E-03 (trialstep = 0.137E+00)
search vector abs. value= 0.236E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111344901567E+03 -0.11452E-01 -0.52975E+00 216 0.905E+00 0.570E-01
DAV: 2 -0.111349805893E+03 -0.49043E-02 -0.12994E-01 252 0.119E+00 0.363E-01
DAV: 3 -0.111354060937E+03 -0.42550E-02 -0.43515E-03 240 0.258E-01 0.179E-01
DAV: 4 -0.111354908686E+03 -0.84775E-03 -0.18653E-03 256 0.136E-01 0.111E-01
DAV: 5 -0.111355219561E+03 -0.31088E-03 -0.17969E-03 236 0.102E-01 0.109E-01
DAV: 6 -0.111355447603E+03 -0.22804E-03 -0.29647E-04 256 0.627E-02 0.203E-02
DAV: 7 -0.111355593159E+03 -0.14556E-03 -0.53095E-05 248 0.268E-02 0.181E-02
DAV: 8 -0.111355693285E+03 -0.10013E-03 -0.56668E-06 192 0.108E-02 0.877E-03
DAV: 9 -0.111355803563E+03 -0.11028E-03 -0.52991E-06 208 0.887E-03 0.397E-03
DAV: 10 -0.111355855162E+03 -0.51599E-04 -0.15079E-06 208 0.444E-03 0.190E-03
DAV: 11 -0.111355883323E+03 -0.28162E-04 -0.62232E-07 224 0.252E-03 0.163E-03
DAV: 12 -0.111355924716E+03 -0.41392E-04 -0.73284E-07 208 0.235E-03 0.939E-04
DAV: 13 -0.111355961023E+03 -0.36307E-04 -0.80088E-07 208 0.218E-03 0.547E-04
DAV: 14 -0.111355982771E+03 -0.21748E-04 -0.56527E-07 212 0.178E-03 0.389E-04
DAV: 15 -0.111355993570E+03 -0.10799E-04 -0.30353E-07 216 0.125E-03 0.271E-04
DAV: 16 -0.111356002089E+03 -0.85190E-05 -0.24603E-07 208 0.103E-03
53 F= -.11135600E+03 E0= -.11135987E+03 d E =-.225455E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.022546 1 .order -0.022543 -0.024195 -0.020891
step: 0.5473(harm= 1.0019) dis= 0.06050 next Energy= -111.422049 (dE=-0.886E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111294218912E+03 0.61775E-01 -0.47533E+01 212 0.271E+01 0.167E+00
DAV: 2 -0.111375955780E+03 -0.81737E-01 -0.11786E+00 236 0.367E+00 0.860E-01
DAV: 3 -0.111392724692E+03 -0.16769E-01 -0.37978E-02 248 0.687E-01 0.573E-01
DAV: 4 -0.111395426775E+03 -0.27021E-02 -0.24889E-02 232 0.455E-01 0.420E-01
DAV: 5 -0.111398182665E+03 -0.27559E-02 -0.47722E-03 264 0.292E-01 0.201E-01
DAV: 6 -0.111400312862E+03 -0.21302E-02 -0.20725E-03 228 0.162E-01 0.846E-02
DAV: 7 -0.111400982116E+03 -0.66925E-03 -0.28538E-04 240 0.682E-02 0.450E-02
DAV: 8 -0.111401591683E+03 -0.60957E-03 -0.55814E-05 216 0.268E-02 0.253E-02
DAV: 9 -0.111402035395E+03 -0.44371E-03 -0.21515E-05 224 0.178E-02 0.160E-02
DAV: 10 -0.111402362111E+03 -0.32672E-03 -0.13891E-05 192 0.140E-02 0.551E-03
DAV: 11 -0.111402503753E+03 -0.14164E-03 -0.44913E-06 200 0.740E-03 0.403E-03
DAV: 12 -0.111402683402E+03 -0.17965E-03 -0.38139E-06 176 0.538E-03 0.354E-03
DAV: 13 -0.111402915283E+03 -0.23188E-03 -0.10471E-05 196 0.767E-03 0.183E-03
DAV: 14 -0.111402986701E+03 -0.71418E-04 -0.25741E-06 216 0.438E-03 0.106E-03
DAV: 15 -0.111403051908E+03 -0.65207E-04 -0.25136E-06 196 0.385E-03 0.812E-04
DAV: 16 -0.111403081598E+03 -0.29690E-04 -0.10259E-06 208 0.233E-03 0.661E-04
DAV: 17 -0.111403104131E+03 -0.22533E-04 -0.64465E-07 192 0.203E-03 0.354E-04
DAV: 18 -0.111403117358E+03 -0.13227E-04 -0.39129E-07 208 0.140E-03 0.306E-04
DAV: 19 -0.111403124362E+03 -0.70038E-05 -0.15708E-07 200 0.929E-04
54 F= -.11140312E+03 E0= -.11140700E+03 d E =-.696678E-01 mag= 2.0000
curvature: -4.84 expect dE=-0.691E+00 dE for cont linesearch -0.119E-01
ZBRENT: increasing intervall
opt : 1.3682 next Energy= -111.402629 (dE=-0.692E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110845896385E+03 0.55722E+00 -0.18835E+02 216 0.539E+01 0.356E+00
DAV: 2 -0.111350679612E+03 -0.50478E+00 -0.60975E+00 220 0.816E+00 0.194E+00
DAV: 3 -0.111381184474E+03 -0.30505E-01 -0.15263E-01 264 0.161E+00 0.115E+00
DAV: 4 -0.111369253441E+03 0.11931E-01 -0.92864E-02 236 0.121E+00 0.516E-01
DAV: 5 -0.111380012993E+03 -0.10760E-01 -0.14557E-02 256 0.493E-01 0.251E-01
DAV: 6 -0.111379862138E+03 0.15086E-03 -0.57636E-03 248 0.286E-01 0.180E-01
DAV: 7 -0.111382451459E+03 -0.25893E-02 -0.11457E-03 244 0.124E-01 0.751E-02
DAV: 8 -0.111385020572E+03 -0.25691E-02 -0.58509E-04 248 0.768E-02 0.456E-02
DAV: 9 -0.111386209998E+03 -0.11894E-02 -0.84930E-05 264 0.390E-02 0.435E-02
DAV: 10 -0.111386890433E+03 -0.68043E-03 -0.47318E-05 244 0.243E-02 0.182E-02
DAV: 11 -0.111387951843E+03 -0.10614E-02 -0.50002E-05 228 0.229E-02 0.106E-02
DAV: 12 -0.111388570156E+03 -0.61831E-03 -0.18817E-05 204 0.145E-02 0.579E-03
DAV: 13 -0.111389013729E+03 -0.44357E-03 -0.15054E-05 200 0.112E-02 0.376E-03
DAV: 14 -0.111389323921E+03 -0.31019E-03 -0.67661E-06 176 0.740E-03 0.255E-03
DAV: 15 -0.111389593586E+03 -0.26967E-03 -0.12156E-05 204 0.773E-03 0.166E-03
DAV: 16 -0.111389704858E+03 -0.11127E-03 -0.35297E-06 216 0.461E-03 0.125E-03
DAV: 17 -0.111389770628E+03 -0.65770E-04 -0.16760E-06 192 0.314E-03 0.778E-04
DAV: 18 -0.111389804305E+03 -0.33677E-04 -0.71356E-07 200 0.207E-03 0.510E-04
DAV: 19 -0.111389827930E+03 -0.23625E-04 -0.60156E-07 192 0.174E-03 0.321E-04
DAV: 20 -0.111389838795E+03 -0.10865E-04 -0.29249E-07 200 0.119E-03 0.233E-04
DAV: 21 -0.111389844069E+03 -0.52741E-05 -0.10947E-07 216 0.775E-04
55 F= -.11138984E+03 E0= -.11139381E+03 d E =-.563875E-01 mag= 2.0000
curvature: 0.20 expect dE= 0.143E+00 dE for cont linesearch 0.120E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8683 next Energy= -111.415332 (dE=-0.819E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111248021508E+03 0.14182E+00 -0.70595E+01 220 0.329E+01 0.210E+00
DAV: 2 -0.111385634477E+03 -0.13761E+00 -0.19118E+00 244 0.456E+00 0.127E+00
DAV: 3 -0.111405260828E+03 -0.19626E-01 -0.62176E-02 236 0.102E+00 0.655E-01
DAV: 4 -0.111408115623E+03 -0.28548E-02 -0.19198E-02 244 0.494E-01 0.361E-01
DAV: 5 -0.111411108379E+03 -0.29928E-02 -0.19862E-02 228 0.377E-01 0.374E-01
DAV: 6 -0.111412989869E+03 -0.18815E-02 -0.37925E-03 236 0.222E-01 0.996E-02
DAV: 7 -0.111413924750E+03 -0.93488E-03 -0.10206E-03 232 0.112E-01 0.798E-02
DAV: 8 -0.111414768621E+03 -0.84387E-03 -0.14683E-04 216 0.483E-02 0.348E-02
DAV: 9 -0.111415346626E+03 -0.57800E-03 -0.53616E-05 216 0.279E-02 0.124E-02
DAV: 10 -0.111415785205E+03 -0.43858E-03 -0.15415E-05 200 0.139E-02 0.653E-03
DAV: 11 -0.111416005654E+03 -0.22045E-03 -0.51704E-06 192 0.797E-03 0.533E-03
DAV: 12 -0.111416305759E+03 -0.30010E-03 -0.79537E-06 176 0.801E-03 0.355E-03
DAV: 13 -0.111416541538E+03 -0.23578E-03 -0.84319E-06 184 0.723E-03 0.245E-03
DAV: 14 -0.111416679937E+03 -0.13840E-03 -0.50931E-06 200 0.571E-03 0.159E-03
DAV: 15 -0.111416758988E+03 -0.79051E-04 -0.29692E-06 192 0.398E-03 0.108E-03
DAV: 16 -0.111416815319E+03 -0.56331E-04 -0.21533E-06 200 0.313E-03 0.758E-04
DAV: 17 -0.111416850924E+03 -0.35605E-04 -0.13525E-06 216 0.238E-03 0.483E-04
DAV: 18 -0.111416867133E+03 -0.16208E-04 -0.49068E-07 208 0.152E-03 0.316E-04
DAV: 19 -0.111416885356E+03 -0.18223E-04 -0.49835E-07 184 0.143E-03 0.252E-04
DAV: 20 -0.111416891844E+03 -0.64883E-05 -0.17442E-07 224 0.929E-04
56 F= -.11141689E+03 E0= -.11142079E+03 d E =-.834353E-01 mag= 2.0000
curvature: -2.06 expect dE=-0.552E+00 dE for cont linesearch -0.517E-04
trial: gam= 1.33440 g(F)= 0.268E+00 g(S)= 0.000E+00 ort = 0.770E-02 (trialstep = 0.149E+00)
search vector abs. value= 0.449E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111425412746E+03 -0.85274E-02 -0.12323E+01 224 0.137E+01 0.828E-01
DAV: 2 -0.111445121712E+03 -0.19709E-01 -0.29528E-01 232 0.181E+00 0.435E-01
DAV: 3 -0.111450954725E+03 -0.58330E-02 -0.65131E-03 264 0.332E-01 0.263E-01
DAV: 4 -0.111451284462E+03 -0.32974E-03 -0.34179E-03 256 0.245E-01 0.145E-01
DAV: 5 -0.111452660091E+03 -0.13756E-02 -0.10177E-03 256 0.133E-01 0.510E-02
DAV: 6 -0.111453040896E+03 -0.38081E-03 -0.18965E-04 232 0.544E-02 0.337E-02
DAV: 7 -0.111453247181E+03 -0.20628E-03 -0.40358E-05 240 0.251E-02 0.264E-02
DAV: 8 -0.111453454289E+03 -0.20711E-03 -0.15816E-05 196 0.153E-02 0.966E-03
DAV: 9 -0.111453636879E+03 -0.18259E-03 -0.74363E-06 200 0.108E-02 0.557E-03
DAV: 10 -0.111453723589E+03 -0.86710E-04 -0.25495E-06 192 0.596E-03 0.231E-03
DAV: 11 -0.111453781090E+03 -0.57501E-04 -0.10425E-06 192 0.330E-03 0.182E-03
DAV: 12 -0.111453865292E+03 -0.84202E-04 -0.17486E-06 196 0.338E-03 0.132E-03
DAV: 13 -0.111453925082E+03 -0.59790E-04 -0.19765E-06 208 0.348E-03 0.735E-04
DAV: 14 -0.111453949004E+03 -0.23922E-04 -0.76771E-07 216 0.222E-03 0.496E-04
DAV: 15 -0.111453969195E+03 -0.20192E-04 -0.63061E-07 200 0.172E-03 0.308E-04
DAV: 16 -0.111453980698E+03 -0.11503E-04 -0.40103E-07 216 0.130E-03 0.230E-04
DAV: 17 -0.111453986016E+03 -0.53179E-05 -0.17403E-07 208 0.851E-04
57 F= -.11145399E+03 E0= -.11145791E+03 d E =-.370942E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.037094 1 .order -0.037088 -0.041456 -0.032720
step: 0.5951(harm= 0.7060) dis= 0.10197 next Energy= -111.515256 (dE=-0.984E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111212532866E+03 0.24145E+00 -0.11005E+02 216 0.409E+01 0.261E+00
DAV: 2 -0.111476123957E+03 -0.26359E+00 -0.32333E+00 244 0.590E+00 0.143E+00
DAV: 3 -0.111502075217E+03 -0.25951E-01 -0.78435E-02 272 0.116E+00 0.846E-01
DAV: 4 -0.111496043858E+03 0.60314E-02 -0.42265E-02 244 0.861E-01 0.394E-01
DAV: 5 -0.111505860246E+03 -0.98164E-02 -0.97483E-03 252 0.383E-01 0.196E-01
DAV: 6 -0.111508067987E+03 -0.22077E-02 -0.23505E-03 272 0.205E-01 0.963E-02
DAV: 7 -0.111509737197E+03 -0.16692E-02 -0.42416E-04 220 0.798E-02 0.496E-02
DAV: 8 -0.111510705362E+03 -0.96816E-03 -0.12349E-04 224 0.463E-02 0.329E-02
DAV: 9 -0.111511282882E+03 -0.57752E-03 -0.56111E-05 208 0.277E-02 0.172E-02
DAV: 10 -0.111511696262E+03 -0.41338E-03 -0.16501E-05 204 0.158E-02 0.101E-02
DAV: 11 -0.111512010280E+03 -0.31402E-03 -0.11595E-05 192 0.109E-02 0.581E-03
DAV: 12 -0.111512332906E+03 -0.32263E-03 -0.76528E-06 176 0.848E-03 0.398E-03
DAV: 13 -0.111512644424E+03 -0.31152E-03 -0.13025E-05 212 0.104E-02 0.272E-03
DAV: 14 -0.111512785194E+03 -0.14077E-03 -0.59636E-06 208 0.762E-03 0.161E-03
DAV: 15 -0.111512868517E+03 -0.83322E-04 -0.37533E-06 176 0.497E-03 0.164E-03
DAV: 16 -0.111512915067E+03 -0.46550E-04 -0.16288E-06 208 0.323E-03 0.105E-03
DAV: 17 -0.111512951277E+03 -0.36210E-04 -0.13911E-06 192 0.300E-03 0.529E-04
DAV: 18 -0.111512969645E+03 -0.18368E-04 -0.56716E-07 208 0.183E-03 0.475E-04
DAV: 19 -0.111512987838E+03 -0.18193E-04 -0.53975E-07 192 0.164E-03 0.243E-04
DAV: 20 -0.111512993974E+03 -0.61354E-05 -0.19641E-07 216 0.102E-03
58 F= -.11151299E+03 E0= -.11151699E+03 d E =-.961021E-01 mag= 2.0000
curvature: -5.46 expect dE=-0.130E+01 dE for cont linesearch -0.230E-02
trial: gam= 0.60217 g(F)= 0.237E+00 g(S)= 0.000E+00 ort = 0.435E-01 (trialstep = 0.238E+00)
search vector abs. value= 0.192E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111535341516E+03 -0.22354E-01 -0.14050E+01 208 0.144E+01 0.897E-01
DAV: 2 -0.111557851897E+03 -0.22510E-01 -0.33923E-01 244 0.193E+00 0.471E-01
DAV: 3 -0.111565849270E+03 -0.79974E-02 -0.74312E-03 264 0.356E-01 0.282E-01
DAV: 4 -0.111566174071E+03 -0.32480E-03 -0.40211E-03 252 0.269E-01 0.142E-01
DAV: 5 -0.111567749942E+03 -0.15759E-02 -0.11300E-03 256 0.143E-01 0.551E-02
DAV: 6 -0.111568138839E+03 -0.38890E-03 -0.31047E-04 248 0.693E-02 0.377E-02
DAV: 7 -0.111568279880E+03 -0.14104E-03 -0.43742E-05 248 0.279E-02 0.228E-02
DAV: 8 -0.111568518876E+03 -0.23900E-03 -0.13171E-05 212 0.144E-02 0.114E-02
DAV: 9 -0.111568758277E+03 -0.23940E-03 -0.99247E-06 200 0.129E-02 0.538E-03
DAV: 10 -0.111568838203E+03 -0.79926E-04 -0.38547E-06 216 0.815E-03 0.294E-03
DAV: 11 -0.111568941616E+03 -0.10341E-03 -0.20931E-06 176 0.627E-03 0.217E-03
DAV: 12 -0.111569047559E+03 -0.10594E-03 -0.31775E-06 196 0.598E-03 0.162E-03
DAV: 13 -0.111569097207E+03 -0.49648E-04 -0.17235E-06 216 0.391E-03 0.117E-03
DAV: 14 -0.111569129226E+03 -0.32018E-04 -0.95159E-07 200 0.282E-03 0.644E-04
DAV: 15 -0.111569154439E+03 -0.25214E-04 -0.90195E-07 208 0.227E-03 0.590E-04
DAV: 16 -0.111569166272E+03 -0.11833E-04 -0.41040E-07 224 0.177E-03 0.354E-04
DAV: 17 -0.111569179145E+03 -0.12873E-04 -0.43818E-07 208 0.155E-03 0.276E-04
DAV: 18 -0.111569183979E+03 -0.48340E-05 -0.15277E-07 224 0.973E-04
59 F= -.11156918E+03 E0= -.11157325E+03 d E =-.561900E-01 mag= 1.9998
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.056190 1 .order -0.056136 -0.062672 -0.049599
step: 0.9521(harm= 1.1411) dis= 0.11887 next Energy= -111.663221 (dE=-0.150E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111293814603E+03 0.27536E+00 -0.12549E+02 208 0.430E+01 0.278E+00
DAV: 2 -0.111613954656E+03 -0.32014E+00 -0.38076E+00 224 0.636E+00 0.158E+00
DAV: 3 -0.111647792649E+03 -0.33838E-01 -0.89812E-02 256 0.125E+00 0.910E-01
DAV: 4 -0.111637691222E+03 0.10101E-01 -0.56878E-02 248 0.969E-01 0.401E-01
DAV: 5 -0.111644755439E+03 -0.70642E-02 -0.10684E-02 260 0.440E-01 0.198E-01
DAV: 6 -0.111646129425E+03 -0.13740E-02 -0.31442E-03 232 0.218E-01 0.944E-02
DAV: 7 -0.111647589562E+03 -0.14601E-02 -0.37028E-04 232 0.785E-02 0.580E-02
DAV: 8 -0.111648993663E+03 -0.14041E-02 -0.18723E-04 232 0.552E-02 0.289E-02
DAV: 9 -0.111649986305E+03 -0.99264E-03 -0.96586E-05 232 0.395E-02 0.164E-02
DAV: 10 -0.111650787014E+03 -0.80071E-03 -0.42584E-05 240 0.238E-02 0.125E-02
DAV: 11 -0.111651615032E+03 -0.82802E-03 -0.40277E-05 192 0.214E-02 0.875E-03
DAV: 12 -0.111652364031E+03 -0.74900E-03 -0.58949E-05 240 0.217E-02 0.574E-03
DAV: 13 -0.111652736933E+03 -0.37290E-03 -0.15937E-05 208 0.114E-02 0.430E-03
DAV: 14 -0.111653070210E+03 -0.33328E-03 -0.89290E-06 200 0.698E-03 0.295E-03
DAV: 15 -0.111653410626E+03 -0.34042E-03 -0.11070E-05 204 0.652E-03 0.183E-03
DAV: 16 -0.111653557049E+03 -0.14642E-03 -0.26619E-06 200 0.362E-03 0.121E-03
DAV: 17 -0.111653687803E+03 -0.13075E-03 -0.34777E-06 200 0.361E-03 0.725E-04
DAV: 18 -0.111653736580E+03 -0.48778E-04 -0.10783E-06 232 0.223E-03 0.526E-04
DAV: 19 -0.111653758092E+03 -0.21512E-04 -0.38786E-07 216 0.149E-03 0.342E-04
DAV: 20 -0.111653774874E+03 -0.16782E-04 -0.39639E-07 216 0.132E-03 0.263E-04
DAV: 21 -0.111653779493E+03 -0.46189E-05 -0.10154E-07 216 0.796E-04
60 F= -.11165378E+03 E0= -.11165572E+03 d E =-.140786E+00 mag= 2.0000
curvature: -3.97 expect dE=-0.112E+01 dE for cont linesearch -0.137E-02
trial: gam= 1.18788 g(F)= 0.281E+00 g(S)= 0.000E+00 ort = 0.257E-01 (trialstep = 0.240E+00)
search vector abs. value= 0.305E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111660570898E+03 -0.67960E-02 -0.23311E+01 216 0.183E+01 0.118E+00
DAV: 2 -0.111701439796E+03 -0.40869E-01 -0.57521E-01 248 0.247E+00 0.634E-01
DAV: 3 -0.111713790572E+03 -0.12351E-01 -0.98811E-03 272 0.431E-01 0.362E-01
DAV: 4 -0.111714004852E+03 -0.21428E-03 -0.57412E-03 256 0.324E-01 0.140E-01
DAV: 5 -0.111716027266E+03 -0.20224E-02 -0.15278E-03 264 0.156E-01 0.632E-02
DAV: 6 -0.111716331015E+03 -0.30375E-03 -0.19197E-04 256 0.567E-02 0.354E-02
DAV: 7 -0.111716613396E+03 -0.28238E-03 -0.45854E-05 240 0.245E-02 0.205E-02
DAV: 8 -0.111716801717E+03 -0.18832E-03 -0.16110E-05 240 0.162E-02 0.806E-03
DAV: 9 -0.111716937579E+03 -0.13586E-03 -0.56919E-06 224 0.890E-03 0.346E-03
DAV: 10 -0.111717007080E+03 -0.69501E-04 -0.17140E-06 216 0.448E-03 0.234E-03
DAV: 11 -0.111717105503E+03 -0.98423E-04 -0.22207E-06 216 0.419E-03 0.154E-03
DAV: 12 -0.111717159870E+03 -0.54367E-04 -0.15841E-06 224 0.308E-03 0.104E-03
DAV: 13 -0.111717206278E+03 -0.46408E-04 -0.16479E-06 216 0.303E-03 0.707E-04
DAV: 14 -0.111717228612E+03 -0.22334E-04 -0.92635E-07 208 0.206E-03 0.576E-04
DAV: 15 -0.111717238912E+03 -0.10300E-04 -0.42678E-07 232 0.145E-03 0.346E-04
DAV: 16 -0.111717249003E+03 -0.10091E-04 -0.41756E-07 216 0.140E-03 0.227E-04
DAV: 17 -0.111717254701E+03 -0.56975E-05 -0.20488E-07 224 0.931E-04
61 F= -.11171725E+03 E0= -.11171921E+03 d E =-.634752E-01 mag= 2.0001
trial-energy change: -0.063475 1 .order -0.063442 -0.074730 -0.052155
step: 0.7931(harm= 0.7931) dis= 0.13789 next Energy= -111.777467 (dE=-0.124E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111416617857E+03 0.30063E+00 -0.12340E+02 208 0.420E+01 0.285E+00
DAV: 2 -0.111729149863E+03 -0.31253E+00 -0.38455E+00 240 0.624E+00 0.163E+00
DAV: 3 -0.111765123178E+03 -0.35973E-01 -0.85252E-02 260 0.123E+00 0.926E-01
DAV: 4 -0.111759962836E+03 0.51603E-02 -0.56632E-02 256 0.932E-01 0.415E-01
DAV: 5 -0.111767700458E+03 -0.77376E-02 -0.10342E-02 248 0.429E-01 0.201E-01
DAV: 6 -0.111769697826E+03 -0.19974E-02 -0.26958E-03 256 0.195E-01 0.966E-02
DAV: 7 -0.111770603720E+03 -0.90589E-03 -0.39561E-04 244 0.762E-02 0.737E-02
DAV: 8 -0.111770535427E+03 0.68294E-04 -0.25134E-04 264 0.584E-02 0.809E-02
DAV: 9 -0.111770648048E+03 -0.11262E-03 -0.35247E-05 232 0.225E-02 0.716E-02
DAV: 10 -0.111771693828E+03 -0.10458E-02 -0.55101E-04 232 0.784E-02 0.480E-02
DAV: 11 -0.111772332139E+03 -0.63831E-03 -0.27723E-04 256 0.540E-02 0.477E-02
DAV: 12 -0.111772519049E+03 -0.18691E-03 -0.54199E-05 256 0.259E-02 0.488E-02
DAV: 13 -0.111772579392E+03 -0.60343E-04 -0.15035E-05 240 0.142E-02 0.509E-02
DAV: 14 -0.111772386735E+03 0.19266E-03 -0.11935E-04 240 0.349E-02 0.593E-02
DAV: 15 -0.111772695190E+03 -0.30846E-03 -0.10995E-04 224 0.358E-02 0.485E-02
DAV: 16 -0.111773297355E+03 -0.60216E-03 -0.39932E-04 260 0.675E-02 0.624E-02
DAV: 17 -0.111773482679E+03 -0.18532E-03 -0.16401E-04 272 0.430E-02 0.827E-02
DAV: 18 -0.111773407172E+03 0.75507E-04 -0.24419E-04 236 0.518E-02 0.599E-02
DAV: 19 -0.111773366761E+03 0.40411E-04 -0.16384E-04 264 0.424E-02 0.444E-02
DAV: 20 -0.111773371190E+03 -0.44285E-05 -0.12745E-04 248 0.406E-02 0.466E-02
DAV: 21 -0.111773084498E+03 0.28669E-03 -0.25524E-04 276 0.558E-02 0.102E-01
DAV: 22 -0.111773159871E+03 -0.75373E-04 -0.52409E-05 240 0.266E-02 0.719E-02
DAV: 23 -0.111773321301E+03 -0.16143E-03 -0.23965E-05 240 0.150E-02 0.557E-02
DAV: 24 -0.111773660682E+03 -0.33938E-03 -0.20669E-04 252 0.488E-02 0.363E-02
DAV: 25 -0.111773917544E+03 -0.25686E-03 -0.14492E-04 280 0.399E-02 0.446E-02
DAV: 26 -0.111774041349E+03 -0.12381E-03 -0.20387E-05 240 0.162E-02 0.503E-02
DAV: 27 -0.111774119059E+03 -0.77709E-04 -0.23319E-05 256 0.164E-02 0.584E-02
DAV: 28 -0.111774203237E+03 -0.84178E-04 -0.25557E-05 240 0.169E-02 0.676E-02
DAV: 29 -0.111774284611E+03 -0.81374E-04 -0.22981E-05 256 0.169E-02 0.777E-02
DAV: 30 -0.111774190907E+03 0.93704E-04 -0.42164E-05 220 0.217E-02 0.644E-02
DAV: 31 -0.111774075390E+03 0.11552E-03 -0.13032E-04 256 0.375E-02 0.460E-02
DAV: 32 -0.111773999659E+03 0.75730E-04 -0.10230E-04 272 0.345E-02 0.368E-02
DAV: 33 -0.111773901797E+03 0.97862E-04 -0.95213E-05 256 0.346E-02 0.408E-02
DAV: 34 -0.111773743785E+03 0.15801E-03 -0.91874E-05 280 0.337E-02 0.642E-02
DAV: 35 -0.111773639566E+03 0.10422E-03 -0.15521E-05 256 0.157E-02 0.766E-02
DAV: 36 -0.111773596323E+03 0.43243E-04 -0.11901E-06 208 0.463E-03 0.767E-02
DAV: 37 -0.111773625340E+03 -0.29017E-04 -0.29717E-06 216 0.644E-03 0.674E-02
DAV: 38 -0.111773699908E+03 -0.74568E-04 -0.10523E-05 224 0.103E-02 0.565E-02
DAV: 39 -0.111773788176E+03 -0.88268E-04 -0.15161E-05 256 0.135E-02 0.463E-02
DAV: 40 -0.111773900370E+03 -0.11219E-03 -0.50752E-05 256 0.248E-02 0.362E-02
DAV: 41 -0.111773999663E+03 -0.99294E-04 -0.42943E-05 264 0.225E-02 0.357E-02
DAV: 42 -0.111774057233E+03 -0.57570E-04 -0.93147E-06 232 0.118E-02 0.371E-02
DAV: 43 -0.111774084693E+03 -0.27460E-04 -0.30855E-06 208 0.654E-03 0.382E-02
DAV: 44 -0.111774122518E+03 -0.37824E-04 -0.96297E-06 232 0.990E-03 0.409E-02
DAV: 45 -0.111774158460E+03 -0.35942E-04 -0.71915E-06 224 0.957E-03 0.440E-02
DAV: 46 -0.111774184556E+03 -0.26096E-04 -0.41016E-06 216 0.724E-03 0.465E-02
DAV: 47 -0.111774193177E+03 -0.86219E-05 -0.10951E-06 220 0.367E-03
62 F= -.11177419E+03 E0= -.11177646E+03 d E =-.120414E+00 mag= 1.9939
curvature: -3.88 expect dE=-0.979E+00 dE for cont linesearch -0.248E-03
trial: gam= 0.91173 g(F)= 0.252E+00 g(S)= 0.000E+00 ort =-0.140E-01 (trialstep = 0.350E+00)
search vector abs. value= 0.276E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111713150945E+03 0.61034E-01 -0.47697E+01 208 0.257E+01 0.182E+00
DAV: 2 -0.111804746940E+03 -0.91596E-01 -0.12946E+00 252 0.366E+00 0.997E-01
DAV: 3 -0.111824252415E+03 -0.19505E-01 -0.29429E-02 256 0.716E-01 0.576E-01
DAV: 4 -0.111815397483E+03 0.88549E-02 -0.16974E-02 236 0.534E-01 0.279E-01
DAV: 5 -0.111822524054E+03 -0.71266E-02 -0.51526E-03 232 0.261E-01 0.139E-01
DAV: 6 -0.111826768737E+03 -0.42447E-02 -0.20902E-03 248 0.148E-01 0.120E-01
DAV: 7 -0.111828619882E+03 -0.18511E-02 -0.57894E-04 248 0.868E-02 0.600E-02
DAV: 8 -0.111830256733E+03 -0.16369E-02 -0.12460E-04 232 0.369E-02 0.559E-02
DAV: 9 -0.111831290417E+03 -0.10337E-02 -0.78968E-05 232 0.368E-02 0.163E-02
DAV: 10 -0.111831890299E+03 -0.59988E-03 -0.25814E-05 232 0.188E-02 0.749E-03
DAV: 11 -0.111832238361E+03 -0.34806E-03 -0.81472E-06 184 0.917E-03 0.523E-03
DAV: 12 -0.111832717225E+03 -0.47886E-03 -0.12678E-05 208 0.899E-03 0.339E-03
DAV: 13 -0.111833119510E+03 -0.40229E-03 -0.12334E-05 208 0.854E-03 0.227E-03
DAV: 14 -0.111833298802E+03 -0.17929E-03 -0.42061E-06 200 0.510E-03 0.153E-03
DAV: 15 -0.111833444903E+03 -0.14610E-03 -0.30403E-06 192 0.374E-03 0.961E-04
DAV: 16 -0.111833530095E+03 -0.85192E-04 -0.12655E-06 184 0.252E-03 0.778E-04
DAV: 17 -0.111833586566E+03 -0.56472E-04 -0.71477E-07 208 0.202E-03 0.486E-04
DAV: 18 -0.111833627616E+03 -0.41050E-04 -0.41395E-07 192 0.154E-03 0.412E-04
DAV: 19 -0.111833659078E+03 -0.31462E-04 -0.27128E-07 216 0.122E-03 0.250E-04
DAV: 20 -0.111833677938E+03 -0.18859E-04 -0.12435E-07 192 0.880E-04 0.200E-04
DAV: 21 -0.111833691928E+03 -0.13991E-04 -0.72212E-08 200 0.633E-04 0.168E-04
DAV: 22 -0.111833706000E+03 -0.14071E-04 -0.52793E-08 200 0.529E-04 0.109E-04
DAV: 23 -0.111833716423E+03 -0.10423E-04 -0.22811E-08 200 0.373E-04 0.839E-05
DAV: 24 -0.111833722715E+03 -0.62923E-05 -0.10291E-08 200 0.265E-04
63 F= -.11183372E+03 E0= -.11183897E+03 d E =-.595295E-01 mag= 2.0233
trial-energy change: -0.059530 1 .order -0.062797 -0.083985 -0.041609
step: 0.6943(harm= 0.6943) dis= 0.12479 next Energy= -111.857418 (dE=-0.832E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111733028438E+03 0.10069E+00 -0.45972E+01 216 0.252E+01 0.180E+00
DAV: 2 -0.111810839100E+03 -0.77811E-01 -0.12153E+00 252 0.359E+00 0.978E-01
DAV: 3 -0.111840422292E+03 -0.29583E-01 -0.31287E-02 248 0.731E-01 0.630E-01
DAV: 4 -0.111841568905E+03 -0.11466E-02 -0.19790E-02 236 0.553E-01 0.477E-01
DAV: 5 -0.111845949996E+03 -0.43811E-02 -0.56428E-03 256 0.291E-01 0.330E-01
DAV: 6 -0.111848558722E+03 -0.26087E-02 -0.53684E-03 216 0.247E-01 0.243E-01
DAV: 7 -0.111848996385E+03 -0.43766E-03 -0.96948E-04 236 0.117E-01 0.806E-02
DAV: 8 -0.111849752685E+03 -0.75630E-03 -0.32337E-04 228 0.588E-02 0.360E-02
DAV: 9 -0.111850301873E+03 -0.54919E-03 -0.40507E-05 256 0.262E-02 0.141E-02
DAV: 10 -0.111850695047E+03 -0.39317E-03 -0.13756E-05 192 0.129E-02 0.634E-03
DAV: 11 -0.111850895339E+03 -0.20029E-03 -0.39760E-06 200 0.714E-03 0.358E-03
DAV: 12 -0.111851079101E+03 -0.18376E-03 -0.30404E-06 176 0.487E-03 0.249E-03
DAV: 13 -0.111851247974E+03 -0.16887E-03 -0.31726E-06 200 0.422E-03 0.169E-03
DAV: 14 -0.111851393262E+03 -0.14529E-03 -0.33294E-06 184 0.420E-03 0.113E-03
DAV: 15 -0.111851480688E+03 -0.87426E-04 -0.26646E-06 216 0.372E-03 0.100E-03
DAV: 16 -0.111851512579E+03 -0.31892E-04 -0.94588E-07 208 0.231E-03 0.558E-04
DAV: 17 -0.111851546760E+03 -0.34181E-04 -0.10858E-06 196 0.219E-03 0.437E-04
DAV: 18 -0.111851555430E+03 -0.86699E-05 -0.28629E-07 240 0.122E-03
64 F= -.11185156E+03 E0= -.11185598E+03 d E =-.773623E-01 mag= 2.0107
curvature: -4.00 expect dE=-0.129E+01 dE for cont linesearch -0.495E-03
trial: gam= 0.95081 g(F)= 0.323E+00 g(S)= 0.000E+00 ort =-0.185E-01 (trialstep = 0.416E+00)
search vector abs. value= 0.278E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111762388939E+03 0.89158E-01 -0.69389E+01 216 0.308E+01 0.231E+00
DAV: 2 -0.111881349897E+03 -0.11896E+00 -0.18520E+00 252 0.446E+00 0.134E+00
DAV: 3 -0.111931123560E+03 -0.49774E-01 -0.51451E-02 264 0.942E-01 0.829E-01
DAV: 4 -0.111930593368E+03 0.53019E-03 -0.44037E-02 232 0.816E-01 0.983E-01
DAV: 5 -0.111935200653E+03 -0.46073E-02 -0.12899E-02 244 0.414E-01 0.335E-01
DAV: 6 -0.111938416443E+03 -0.32158E-02 -0.59867E-03 240 0.279E-01 0.167E-01
DAV: 7 -0.111940167824E+03 -0.17514E-02 -0.11060E-03 232 0.141E-01 0.118E-01
DAV: 8 -0.111941229037E+03 -0.10612E-02 -0.25466E-04 228 0.609E-02 0.327E-02
DAV: 9 -0.111941901010E+03 -0.67197E-03 -0.98586E-05 248 0.348E-02 0.196E-02
DAV: 10 -0.111942206497E+03 -0.30549E-03 -0.15021E-05 208 0.166E-02 0.968E-03
DAV: 11 -0.111942505832E+03 -0.29934E-03 -0.12231E-05 176 0.137E-02 0.497E-03
DAV: 12 -0.111942699313E+03 -0.19348E-03 -0.62949E-06 192 0.821E-03 0.388E-03
DAV: 13 -0.111942828161E+03 -0.12885E-03 -0.29269E-06 192 0.530E-03 0.324E-03
DAV: 14 -0.111943050537E+03 -0.22238E-03 -0.78767E-06 192 0.752E-03 0.252E-03
DAV: 15 -0.111943165944E+03 -0.11541E-03 -0.42367E-06 216 0.593E-03 0.183E-03
DAV: 16 -0.111943209965E+03 -0.44021E-04 -0.17789E-06 208 0.400E-03 0.126E-03
DAV: 17 -0.111943239724E+03 -0.29759E-04 -0.92287E-07 200 0.245E-03 0.789E-04
DAV: 18 -0.111943274186E+03 -0.34462E-04 -0.10099E-06 200 0.226E-03 0.467E-04
DAV: 19 -0.111943291550E+03 -0.17363E-04 -0.46333E-07 224 0.154E-03 0.419E-04
DAV: 20 -0.111943302808E+03 -0.11259E-04 -0.23862E-07 200 0.114E-03 0.262E-04
DAV: 21 -0.111943314430E+03 -0.11622E-04 -0.18825E-07 208 0.988E-04 0.202E-04
DAV: 22 -0.111943321337E+03 -0.69069E-05 -0.97380E-08 208 0.799E-04
65 F= -.11194332E+03 E0= -.11194693E+03 d E =-.917659E-01 mag= 1.9960
trial-energy change: -0.091766 1 .order -0.091825 -0.126913 -0.056737
step: 0.7518(harm= 0.7518) dis= 0.13917 next Energy= -111.966317 (dE=-0.115E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111851490941E+03 0.91823E-01 -0.45445E+01 216 0.249E+01 0.184E+00
DAV: 2 -0.111925417741E+03 -0.73927E-01 -0.11431E+00 244 0.350E+00 0.100E+00
DAV: 3 -0.111957465915E+03 -0.32048E-01 -0.30143E-02 256 0.732E-01 0.673E-01
DAV: 4 -0.111957685905E+03 -0.21999E-03 -0.22505E-02 240 0.585E-01 0.624E-01
DAV: 5 -0.111960854401E+03 -0.31685E-02 -0.66903E-03 240 0.312E-01 0.378E-01
DAV: 6 -0.111963096558E+03 -0.22422E-02 -0.56775E-03 224 0.258E-01 0.262E-01
DAV: 7 -0.111963663560E+03 -0.56700E-03 -0.11654E-03 232 0.130E-01 0.563E-02
DAV: 8 -0.111964484194E+03 -0.82063E-03 -0.20152E-04 224 0.489E-02 0.329E-02
DAV: 9 -0.111964892287E+03 -0.40809E-03 -0.44969E-05 224 0.250E-02 0.167E-02
DAV: 10 -0.111965134129E+03 -0.24184E-03 -0.98019E-06 192 0.132E-02 0.893E-03
DAV: 11 -0.111965344418E+03 -0.21029E-03 -0.75242E-06 168 0.985E-03 0.448E-03
DAV: 12 -0.111965519109E+03 -0.17469E-03 -0.49068E-06 192 0.707E-03 0.314E-03
DAV: 13 -0.111965602080E+03 -0.82971E-04 -0.22654E-06 216 0.433E-03 0.260E-03
DAV: 14 -0.111965688417E+03 -0.86337E-04 -0.16559E-06 192 0.350E-03 0.181E-03
DAV: 15 -0.111965829845E+03 -0.14143E-03 -0.51197E-06 200 0.588E-03 0.172E-03
DAV: 16 -0.111965871528E+03 -0.41683E-04 -0.19770E-06 232 0.392E-03 0.980E-04
DAV: 17 -0.111965898745E+03 -0.27217E-04 -0.11519E-06 192 0.273E-03 0.665E-04
DAV: 18 -0.111965918064E+03 -0.19320E-04 -0.69734E-07 208 0.191E-03 0.425E-04
DAV: 19 -0.111965933358E+03 -0.15294E-04 -0.46657E-07 204 0.153E-03 0.313E-04
DAV: 20 -0.111965941519E+03 -0.81613E-05 -0.22984E-07 224 0.108E-03
66 F= -.11196594E+03 E0= -.11196901E+03 d E =-.114386E+00 mag= 1.9860
curvature: -3.43 expect dE=-0.103E+01 dE for cont linesearch -0.302E-04
trial: gam= 0.76908 g(F)= 0.301E+00 g(S)= 0.000E+00 ort =-0.496E-02 (trialstep = 0.483E+00)
search vector abs. value= 0.194E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111910245123E+03 0.55688E-01 -0.64488E+01 216 0.301E+01 0.298E+00
DAV: 2 -0.111833517551E+03 0.76728E-01 -0.18859E+00 248 0.491E+00 0.256E+00
DAV: 3 -0.112012031667E+03 -0.17851E+00 -0.15749E-01 248 0.143E+00 0.115E+00
DAV: 4 -0.112034646512E+03 -0.22615E-01 -0.90954E-02 236 0.111E+00 0.697E-01
DAV: 5 -0.112044136680E+03 -0.94902E-02 -0.18201E-02 252 0.458E-01 0.599E-01
DAV: 6 -0.112034267072E+03 0.98696E-02 -0.13742E-02 248 0.375E-01 0.345E-01
DAV: 7 -0.112037446764E+03 -0.31797E-02 -0.35894E-03 240 0.214E-01 0.626E-01
DAV: 8 -0.112052672777E+03 -0.15226E-01 -0.10296E-02 240 0.317E-01 0.414E-01
DAV: 9 -0.112052507962E+03 0.16481E-03 -0.10567E-03 240 0.136E-01 0.191E-01
DAV: 10 -0.112053214988E+03 -0.70703E-03 -0.29076E-04 232 0.571E-02 0.345E-02
DAV: 11 -0.112054633930E+03 -0.14189E-02 -0.68790E-05 216 0.378E-02 0.165E-02
DAV: 12 -0.112055567425E+03 -0.93349E-03 -0.35427E-05 208 0.232E-02 0.192E-02
DAV: 13 -0.112056118738E+03 -0.55131E-03 -0.20595E-05 224 0.158E-02 0.101E-02
DAV: 14 -0.112056335808E+03 -0.21707E-03 -0.77563E-06 200 0.104E-02 0.390E-03
DAV: 15 -0.112056523470E+03 -0.18766E-03 -0.44935E-06 188 0.686E-03 0.235E-03
DAV: 16 -0.112056684679E+03 -0.16121E-03 -0.41067E-06 196 0.588E-03 0.240E-03
DAV: 17 -0.112056772561E+03 -0.87883E-04 -0.34683E-06 204 0.500E-03 0.137E-03
DAV: 18 -0.112056797684E+03 -0.25122E-04 -0.90216E-07 224 0.269E-03 0.124E-03
DAV: 19 -0.112056832609E+03 -0.34925E-04 -0.88955E-07 192 0.230E-03 0.860E-04
DAV: 20 -0.112056868281E+03 -0.35672E-04 -0.10927E-06 192 0.232E-03 0.688E-04
DAV: 21 -0.112056878163E+03 -0.98822E-05 -0.33342E-07 240 0.165E-03
67 F= -.11205688E+03 E0= -.11205875E+03 d E =-.909366E-01 mag= 1.9631
trial-energy change: -0.090937 1 .order -0.090477 -0.143492 -0.037461
step: 0.6477(harm= 0.6535) dis= 0.09320 next Energy= -112.063291 (dE=-0.973E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112047690178E+03 0.91781E-02 -0.75414E+00 220 0.104E+01 0.886E-01
DAV: 2 -0.112043551220E+03 0.41390E-02 -0.18325E-01 244 0.151E+00 0.963E-01
DAV: 3 -0.112058552542E+03 -0.15001E-01 -0.15720E-02 216 0.465E-01 0.423E-01
DAV: 4 -0.112061865886E+03 -0.33133E-02 -0.12201E-02 244 0.381E-01 0.790E-01
DAV: 5 -0.112059547556E+03 0.23183E-02 -0.44894E-03 240 0.244E-01 0.160E-01
DAV: 6 -0.112061803252E+03 -0.22557E-02 -0.13837E-03 224 0.140E-01 0.564E-02
DAV: 7 -0.112062429261E+03 -0.62601E-03 -0.20969E-04 240 0.558E-02 0.334E-02
DAV: 8 -0.112062744441E+03 -0.31518E-03 -0.55357E-05 212 0.241E-02 0.147E-02
DAV: 9 -0.112062917397E+03 -0.17296E-03 -0.91374E-06 192 0.116E-02 0.873E-03
DAV: 10 -0.112063040992E+03 -0.12360E-03 -0.49938E-06 176 0.941E-03 0.421E-03
DAV: 11 -0.112063115702E+03 -0.74710E-04 -0.23377E-06 208 0.640E-03 0.230E-03
DAV: 12 -0.112063173218E+03 -0.57516E-04 -0.12952E-06 216 0.362E-03 0.213E-03
DAV: 13 -0.112063201264E+03 -0.28046E-04 -0.49437E-07 216 0.212E-03 0.185E-03
DAV: 14 -0.112063261519E+03 -0.60255E-04 -0.11064E-06 192 0.309E-03 0.118E-03
DAV: 15 -0.112063311495E+03 -0.49977E-04 -0.11361E-06 224 0.331E-03 0.916E-04
DAV: 16 -0.112063336100E+03 -0.24605E-04 -0.71288E-07 216 0.285E-03 0.485E-04
DAV: 17 -0.112063350148E+03 -0.14048E-04 -0.38435E-07 224 0.172E-03 0.414E-04
DAV: 18 -0.112063358919E+03 -0.87710E-05 -0.18602E-07 208 0.112E-03
68 F= -.11206336E+03 E0= -.11206487E+03 d E =-.974174E-01 mag= 1.9557
curvature: -2.13 expect dE=-0.486E+00 dE for cont linesearch -0.734E-06
trial: gam= 0.75149 g(F)= 0.228E+00 g(S)= 0.000E+00 ort = 0.818E-03 (trialstep = 0.516E+00)
search vector abs. value= 0.132E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112009203133E+03 0.54147E-01 -0.46099E+01 216 0.256E+01 0.238E+00
DAV: 2 -0.112011382164E+03 -0.21790E-02 -0.12634E+00 248 0.398E+00 0.192E+00
DAV: 3 -0.112106269355E+03 -0.94887E-01 -0.84316E-02 256 0.113E+00 0.103E+00
DAV: 4 -0.112105286723E+03 0.98263E-03 -0.83493E-02 232 0.994E-01 0.514E-01
DAV: 5 -0.112110191266E+03 -0.49045E-02 -0.10035E-02 248 0.374E-01 0.313E-01
DAV: 6 -0.112115590536E+03 -0.53993E-02 -0.76720E-03 232 0.308E-01 0.247E-01
DAV: 7 -0.112115268883E+03 0.32165E-03 -0.16804E-03 248 0.158E-01 0.254E-01
DAV: 8 -0.112117641300E+03 -0.23724E-02 -0.79148E-04 216 0.834E-02 0.682E-02
DAV: 9 -0.112119112518E+03 -0.14712E-02 -0.26080E-04 240 0.558E-02 0.418E-02
DAV: 10 -0.112119684685E+03 -0.57217E-03 -0.65200E-05 200 0.233E-02 0.242E-02
DAV: 11 -0.112119858214E+03 -0.17353E-03 -0.19175E-05 192 0.121E-02 0.203E-02
DAV: 12 -0.112119963285E+03 -0.10507E-03 -0.58859E-06 176 0.796E-03 0.139E-02
DAV: 13 -0.112120240084E+03 -0.27680E-03 -0.13248E-05 176 0.117E-02 0.627E-03
DAV: 14 -0.112120365275E+03 -0.12519E-03 -0.37936E-06 184 0.681E-03 0.342E-03
DAV: 15 -0.112120446955E+03 -0.81680E-04 -0.21676E-06 192 0.491E-03 0.187E-03
DAV: 16 -0.112120512906E+03 -0.65951E-04 -0.12267E-06 208 0.304E-03 0.157E-03
DAV: 17 -0.112120579795E+03 -0.66888E-04 -0.16790E-06 200 0.289E-03 0.158E-03
DAV: 18 -0.112120627602E+03 -0.47807E-04 -0.17924E-06 208 0.283E-03 0.647E-04
DAV: 19 -0.112120643947E+03 -0.16345E-04 -0.54930E-07 216 0.174E-03 0.669E-04
DAV: 20 -0.112120661450E+03 -0.17504E-04 -0.61775E-07 192 0.170E-03 0.347E-04
DAV: 21 -0.112120668741E+03 -0.72908E-05 -0.23191E-07 208 0.108E-03
69 F= -.11212067E+03 E0= -.11212166E+03 d E =-.573098E-01 mag= 1.9438
trial-energy change: -0.057310 1 .order -0.057348 -0.117851 0.003155
step: 0.5024(harm= 0.5024) dis= 0.05438 next Energy= -112.120748 (dE=-0.574E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112120645511E+03 0.15939E-04 -0.31415E-02 256 0.670E-01 0.573E-02
DAV: 2 -0.112120607459E+03 0.38051E-04 -0.77681E-04 236 0.973E-02 0.593E-02
DAV: 3 -0.112120690145E+03 -0.82686E-04 -0.60792E-05 220 0.305E-02 0.202E-02
DAV: 4 -0.112120701081E+03 -0.10936E-04 -0.26287E-05 228 0.191E-02 0.287E-02
DAV: 5 -0.112120703541E+03 -0.24596E-05 -0.16650E-05 228 0.158E-02
70 F= -.11212070E+03 E0= -.11212155E+03 d E =-.573446E-01 mag= 1.9439
curvature: -1.46 expect dE=-0.167E+00 dE for cont linesearch -0.193E-07
trial: gam= 0.56928 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.513E+00)
search vector abs. value= 0.544E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112121734272E+03 -0.10332E-02 -0.16008E+01 224 0.151E+01 0.155E+00
DAV: 2 -0.112095258516E+03 0.26476E-01 -0.45813E-01 240 0.241E+00 0.165E+00
DAV: 3 -0.112148148326E+03 -0.52890E-01 -0.46067E-02 232 0.810E-01 0.108E+00
DAV: 4 -0.112148501841E+03 -0.35352E-03 -0.46182E-02 244 0.668E-01 0.751E-01
DAV: 5 -0.112151898741E+03 -0.33969E-02 -0.66717E-03 256 0.317E-01 0.230E-01
DAV: 6 -0.112152905523E+03 -0.10068E-02 -0.28180E-03 224 0.191E-01 0.169E-01
DAV: 7 -0.112155208179E+03 -0.23027E-02 -0.70082E-04 232 0.909E-02 0.746E-02
DAV: 8 -0.112156210919E+03 -0.10027E-02 -0.21401E-04 224 0.444E-02 0.312E-02
DAV: 9 -0.112156643562E+03 -0.43264E-03 -0.34499E-05 244 0.235E-02 0.205E-02
DAV: 10 -0.112157010442E+03 -0.36688E-03 -0.15601E-05 200 0.142E-02 0.120E-02
DAV: 11 -0.112157136827E+03 -0.12638E-03 -0.69045E-06 200 0.706E-03 0.712E-03
DAV: 12 -0.112157174491E+03 -0.37664E-04 -0.17539E-06 216 0.436E-03 0.605E-03
DAV: 13 -0.112157242431E+03 -0.67941E-04 -0.13769E-06 184 0.366E-03 0.397E-03
DAV: 14 -0.112157380784E+03 -0.13835E-03 -0.19330E-06 188 0.385E-03 0.216E-03
DAV: 15 -0.112157446942E+03 -0.66158E-04 -0.81479E-07 216 0.249E-03 0.124E-03
DAV: 16 -0.112157501738E+03 -0.54795E-04 -0.67206E-07 200 0.222E-03 0.846E-04
DAV: 17 -0.112157540341E+03 -0.38603E-04 -0.52878E-07 216 0.166E-03 0.656E-04
DAV: 18 -0.112157581351E+03 -0.41010E-04 -0.71240E-07 200 0.185E-03 0.338E-04
DAV: 19 -0.112157602942E+03 -0.21591E-04 -0.49404E-07 216 0.141E-03 0.301E-04
DAV: 20 -0.112157613202E+03 -0.10260E-04 -0.22667E-07 216 0.976E-04 0.162E-04
DAV: 21 -0.112157619522E+03 -0.63193E-05 -0.11424E-07 200 0.701E-04
71 F= -.11215762E+03 E0= -.11215815E+03 d E =-.369160E-01 mag= 1.9320
trial-energy change: -0.036916 1 .order -0.036969 -0.058966 -0.014973
step: 0.6878(harm= 0.6878) dis= 0.04389 next Energy= -112.160221 (dE=-0.395E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112156085938E+03 0.15273E-02 -0.18548E+00 216 0.515E+00 0.489E-01
DAV: 2 -0.112152144320E+03 0.39416E-02 -0.49231E-02 244 0.783E-01 0.650E-01
DAV: 3 -0.112157928987E+03 -0.57847E-02 -0.52800E-03 232 0.275E-01 0.253E-01
DAV: 4 -0.112159607319E+03 -0.16783E-02 -0.41154E-03 244 0.218E-01 0.459E-01
DAV: 5 -0.112158550518E+03 0.10568E-02 -0.15396E-03 240 0.145E-01 0.106E-01
DAV: 6 -0.112159597078E+03 -0.10466E-02 -0.38465E-04 228 0.726E-02 0.274E-02
DAV: 7 -0.112159815510E+03 -0.21843E-03 -0.51562E-05 232 0.269E-02 0.151E-02
DAV: 8 -0.112159930261E+03 -0.11475E-03 -0.14974E-05 200 0.127E-02 0.927E-03
DAV: 9 -0.112159987266E+03 -0.57004E-04 -0.34661E-06 208 0.740E-03 0.645E-03
DAV: 10 -0.112160047776E+03 -0.60510E-04 -0.21164E-06 192 0.546E-03 0.370E-03
DAV: 11 -0.112160085829E+03 -0.38054E-04 -0.89259E-07 208 0.296E-03 0.166E-03
DAV: 12 -0.112160097686E+03 -0.11857E-04 -0.37239E-07 216 0.168E-03 0.162E-03
DAV: 13 -0.112160105751E+03 -0.80649E-05 -0.12099E-07 216 0.116E-03
72 F= -.11216011E+03 E0= -.11216052E+03 d E =-.394022E-01 mag= 1.9285
curvature: -1.63 expect dE=-0.192E+00 dE for cont linesearch -0.216E-08
trial: gam= 1.06179 g(F)= 0.118E+00 g(S)= 0.000E+00 ort =-0.268E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.732E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112161517839E+03 -0.14202E-02 -0.13503E+01 208 0.141E+01 0.103E+00
DAV: 2 -0.112170870245E+03 -0.93524E-02 -0.30484E-01 236 0.191E+00 0.741E-01
DAV: 3 -0.112190591183E+03 -0.19721E-01 -0.12109E-02 224 0.460E-01 0.381E-01
DAV: 4 -0.112192758694E+03 -0.21675E-02 -0.78528E-03 244 0.354E-01 0.714E-01
DAV: 5 -0.112190864089E+03 0.18946E-02 -0.23824E-03 236 0.194E-01 0.182E-01
DAV: 6 -0.112192705460E+03 -0.18414E-02 -0.12403E-03 248 0.135E-01 0.175E-01
DAV: 7 -0.112193640985E+03 -0.93553E-03 -0.46031E-04 240 0.812E-02 0.520E-02
DAV: 8 -0.112194102119E+03 -0.46113E-03 -0.96531E-05 248 0.327E-02 0.398E-02
DAV: 9 -0.112194429177E+03 -0.32706E-03 -0.46053E-05 212 0.265E-02 0.178E-02
DAV: 10 -0.112194623555E+03 -0.19438E-03 -0.25940E-05 184 0.154E-02 0.123E-02
DAV: 11 -0.112194655400E+03 -0.31844E-04 -0.11245E-05 200 0.963E-03 0.103E-02
DAV: 12 -0.112194695242E+03 -0.39842E-04 -0.34766E-06 192 0.710E-03 0.586E-03
DAV: 13 -0.112194776118E+03 -0.80876E-04 -0.28460E-06 184 0.558E-03 0.237E-03
DAV: 14 -0.112194857489E+03 -0.81371E-04 -0.14419E-06 200 0.379E-03 0.147E-03
DAV: 15 -0.112194918273E+03 -0.60785E-04 -0.72745E-07 192 0.264E-03 0.102E-03
DAV: 16 -0.112194992483E+03 -0.74210E-04 -0.14001E-06 216 0.310E-03 0.113E-03
DAV: 17 -0.112195025789E+03 -0.33305E-04 -0.65393E-07 216 0.203E-03 0.696E-04
DAV: 18 -0.112195051438E+03 -0.25649E-04 -0.55470E-07 208 0.175E-03 0.857E-04
DAV: 19 -0.112195069419E+03 -0.17981E-04 -0.53250E-07 208 0.155E-03 0.429E-04
DAV: 20 -0.112195073844E+03 -0.44241E-05 -0.14551E-07 232 0.975E-04
73 F= -.11219507E+03 E0= -.11219547E+03 d E =-.349681E-01 mag= 1.9239
trial-energy change: -0.034968 1 .order -0.034865 -0.048139 -0.021591
step: 0.7261(harm= 0.7393) dis= 0.05567 next Energy= -112.203552 (dE=-0.434E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112183480073E+03 0.11589E-01 -0.82338E+00 216 0.110E+01 0.797E-01
DAV: 2 -0.112188468068E+03 -0.49880E-02 -0.18267E-01 232 0.148E+00 0.536E-01
DAV: 3 -0.112200762507E+03 -0.12294E-01 -0.64667E-03 240 0.346E-01 0.287E-01
DAV: 4 -0.112201929586E+03 -0.11671E-02 -0.41048E-03 248 0.261E-01 0.425E-01
DAV: 5 -0.112201348713E+03 0.58087E-03 -0.14040E-03 240 0.149E-01 0.118E-01
DAV: 6 -0.112202423068E+03 -0.10744E-02 -0.59297E-04 248 0.924E-02 0.166E-01
DAV: 7 -0.112202738184E+03 -0.31512E-03 -0.35110E-04 236 0.651E-02 0.482E-02
DAV: 8 -0.112203076550E+03 -0.33837E-03 -0.66447E-05 248 0.287E-02 0.345E-02
DAV: 9 -0.112203260534E+03 -0.18398E-03 -0.31718E-05 228 0.205E-02 0.175E-02
DAV: 10 -0.112203417162E+03 -0.15663E-03 -0.17242E-05 192 0.146E-02 0.101E-02
DAV: 11 -0.112203448671E+03 -0.31509E-04 -0.87978E-06 180 0.827E-03 0.857E-03
DAV: 12 -0.112203476909E+03 -0.28238E-04 -0.32411E-06 200 0.630E-03 0.476E-03
DAV: 13 -0.112203526540E+03 -0.49631E-04 -0.24078E-06 192 0.516E-03 0.195E-03
DAV: 14 -0.112203573918E+03 -0.47377E-04 -0.79356E-07 200 0.307E-03 0.109E-03
DAV: 15 -0.112203615170E+03 -0.41252E-04 -0.48117E-07 192 0.213E-03 0.870E-04
DAV: 16 -0.112203663593E+03 -0.48423E-04 -0.83600E-07 216 0.235E-03 0.713E-04
DAV: 17 -0.112203684699E+03 -0.21106E-04 -0.36723E-07 224 0.149E-03 0.543E-04
DAV: 18 -0.112203706587E+03 -0.21889E-04 -0.50452E-07 200 0.153E-03 0.610E-04
DAV: 19 -0.112203715222E+03 -0.86343E-05 -0.26837E-07 224 0.113E-03
74 F= -.11220372E+03 E0= -.11220417E+03 d E =-.436095E-01 mag= 1.9216
curvature: -2.29 expect dE=-0.230E+00 dE for cont linesearch -0.567E-05
trial: gam= 0.83323 g(F)= 0.101E+00 g(S)= 0.000E+00 ort = 0.135E-02 (trialstep = 0.471E+00)
search vector abs. value= 0.611E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112195869684E+03 0.78369E-02 -0.14818E+01 220 0.149E+01 0.111E+00
DAV: 2 -0.112202696531E+03 -0.68268E-02 -0.34618E-01 244 0.205E+00 0.948E-01
DAV: 3 -0.112225052171E+03 -0.22356E-01 -0.17190E-02 216 0.528E-01 0.459E-01
DAV: 4 -0.112228328827E+03 -0.32767E-02 -0.10345E-02 240 0.392E-01 0.109E+00
DAV: 5 -0.112224169804E+03 0.41590E-02 -0.35901E-03 240 0.239E-01 0.277E-01
DAV: 6 -0.112227172389E+03 -0.30026E-02 -0.25098E-03 236 0.194E-01 0.117E-01
DAV: 7 -0.112229396651E+03 -0.22243E-02 -0.49192E-04 232 0.922E-02 0.461E-02
DAV: 8 -0.112229909379E+03 -0.51273E-03 -0.21474E-04 224 0.366E-02 0.380E-02
DAV: 9 -0.112230113193E+03 -0.20381E-03 -0.32264E-05 256 0.164E-02 0.350E-02
DAV: 10 -0.112230257516E+03 -0.14432E-03 -0.15015E-05 200 0.135E-02 0.294E-02
DAV: 11 -0.112230666971E+03 -0.40946E-03 -0.48216E-05 204 0.275E-02 0.136E-02
DAV: 12 -0.112230813774E+03 -0.14680E-03 -0.17838E-05 200 0.132E-02 0.108E-02
DAV: 13 -0.112230872233E+03 -0.58460E-04 -0.80124E-06 192 0.104E-02 0.693E-03
DAV: 14 -0.112230935793E+03 -0.63559E-04 -0.30307E-06 192 0.647E-03 0.371E-03
DAV: 15 -0.112230998663E+03 -0.62870E-04 -0.92861E-07 176 0.309E-03 0.193E-03
DAV: 16 -0.112231134568E+03 -0.13591E-03 -0.22439E-06 176 0.438E-03 0.131E-03
DAV: 17 -0.112231193549E+03 -0.58980E-04 -0.92034E-07 224 0.258E-03 0.996E-04
DAV: 18 -0.112231235345E+03 -0.41796E-04 -0.61668E-07 208 0.228E-03 0.612E-04
DAV: 19 -0.112231266710E+03 -0.31365E-04 -0.57855E-07 216 0.179E-03 0.541E-04
DAV: 20 -0.112231282890E+03 -0.16180E-04 -0.32173E-07 216 0.138E-03 0.291E-04
DAV: 21 -0.112231293858E+03 -0.10969E-04 -0.28703E-07 216 0.126E-03 0.195E-04
DAV: 22 -0.112231297010E+03 -0.31511E-05 -0.74053E-08 232 0.660E-04
75 F= -.11223130E+03 E0= -.11223197E+03 d E =-.275818E-01 mag= 1.9148
trial-energy change: -0.027582 1 .order -0.027605 -0.047943 -0.007266
step: 0.5556(harm= 0.5556) dis= 0.03769 next Energy= -112.231969 (dE=-0.283E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112230851908E+03 0.44195E-03 -0.47293E-01 224 0.267E+00 0.198E-01
DAV: 2 -0.112230565885E+03 0.28602E-03 -0.10536E-02 244 0.360E-01 0.166E-01
DAV: 3 -0.112231646541E+03 -0.10807E-02 -0.53085E-04 232 0.960E-02 0.776E-02
DAV: 4 -0.112231705154E+03 -0.58614E-04 -0.17941E-04 248 0.538E-02 0.926E-02
DAV: 5 -0.112231668228E+03 0.36927E-04 -0.27761E-04 232 0.607E-02 0.135E-01
DAV: 6 -0.112231723546E+03 -0.55318E-04 -0.12213E-04 236 0.449E-02 0.338E-02
DAV: 7 -0.112231811633E+03 -0.88087E-04 -0.37739E-05 240 0.204E-02 0.100E-02
DAV: 8 -0.112231863242E+03 -0.51609E-04 -0.53187E-06 184 0.827E-03 0.595E-03
DAV: 9 -0.112231878581E+03 -0.15339E-04 -0.19230E-06 224 0.459E-03 0.544E-03
DAV: 10 -0.112231891754E+03 -0.13173E-04 -0.73596E-07 184 0.317E-03 0.361E-03
DAV: 11 -0.112231922844E+03 -0.31090E-04 -0.11573E-06 184 0.407E-03 0.190E-03
DAV: 12 -0.112231931092E+03 -0.82487E-05 -0.62638E-07 224 0.258E-03
76 F= -.11223193E+03 E0= -.11223267E+03 d E =-.282159E-01 mag= 1.9138
curvature: -1.67 expect dE=-0.819E-01 dE for cont linesearch -0.293E-07
trial: gam= 0.48247 g(F)= 0.491E-01 g(S)= 0.000E+00 ort = 0.104E-03 (trialstep = 0.488E+00)
search vector abs. value= 0.191E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112239122367E+03 -0.71995E-02 -0.47728E+00 212 0.843E+00 0.626E-01
DAV: 2 -0.112238448532E+03 0.67383E-03 -0.10412E-01 244 0.114E+00 0.481E-01
DAV: 3 -0.112247456367E+03 -0.90078E-02 -0.43135E-03 228 0.271E-01 0.260E-01
DAV: 4 -0.112249433980E+03 -0.19776E-02 -0.51154E-03 244 0.260E-01 0.825E-01
DAV: 5 -0.112246335242E+03 0.30987E-02 -0.13580E-03 240 0.147E-01 0.380E-01
DAV: 6 -0.112247062814E+03 -0.72757E-03 -0.13520E-03 256 0.126E-01 0.665E-02
DAV: 7 -0.112248961269E+03 -0.18985E-02 -0.17647E-04 240 0.628E-02 0.245E-02
DAV: 8 -0.112249119563E+03 -0.15829E-03 -0.51070E-05 236 0.274E-02 0.183E-02
DAV: 9 -0.112249210700E+03 -0.91137E-04 -0.11897E-05 224 0.132E-02 0.989E-03
DAV: 10 -0.112249265029E+03 -0.54329E-04 -0.40121E-06 208 0.675E-03 0.778E-03
DAV: 11 -0.112249294324E+03 -0.29295E-04 -0.15376E-06 216 0.416E-03 0.687E-03
DAV: 12 -0.112249338679E+03 -0.44356E-04 -0.15604E-06 200 0.397E-03 0.467E-03
DAV: 13 -0.112249424347E+03 -0.85667E-04 -0.34555E-06 200 0.635E-03 0.260E-03
DAV: 14 -0.112249437927E+03 -0.13580E-04 -0.93662E-07 232 0.338E-03 0.204E-03
DAV: 15 -0.112249449389E+03 -0.11462E-04 -0.29963E-07 200 0.189E-03 0.136E-03
DAV: 16 -0.112249481665E+03 -0.32276E-04 -0.71582E-07 200 0.303E-03 0.750E-04
DAV: 17 -0.112249505505E+03 -0.23840E-04 -0.72629E-07 216 0.254E-03 0.629E-04
DAV: 18 -0.112249516360E+03 -0.10855E-04 -0.28836E-07 216 0.157E-03 0.470E-04
DAV: 19 -0.112249527573E+03 -0.11213E-04 -0.29644E-07 208 0.136E-03 0.285E-04
DAV: 20 -0.112249532690E+03 -0.51171E-05 -0.13424E-07 224 0.893E-04
77 F= -.11224953E+03 E0= -.11225076E+03 d E =-.176016E-01 mag= 1.9096
trial-energy change: -0.017602 1 .order -0.017594 -0.023981 -0.011208
step: 0.9167(harm= 0.9167) dis= 0.03022 next Energy= -112.254442 (dE=-0.225E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112246490002E+03 0.30376E-02 -0.36721E+00 208 0.740E+00 0.544E-01
DAV: 2 -0.112245749651E+03 0.74035E-03 -0.79476E-02 244 0.991E-01 0.396E-01
DAV: 3 -0.112252934511E+03 -0.71849E-02 -0.29827E-03 216 0.229E-01 0.222E-01
DAV: 4 -0.112254238022E+03 -0.13035E-02 -0.39307E-03 244 0.227E-01 0.708E-01
DAV: 5 -0.112252069476E+03 0.21685E-02 -0.10226E-03 236 0.128E-01 0.360E-01
DAV: 6 -0.112252552637E+03 -0.48316E-03 -0.11877E-03 256 0.116E-01 0.727E-02
DAV: 7 -0.112254079045E+03 -0.15264E-02 -0.14864E-04 248 0.581E-02 0.218E-02
DAV: 8 -0.112254194205E+03 -0.11516E-03 -0.41040E-05 228 0.247E-02 0.167E-02
DAV: 9 -0.112254265291E+03 -0.71086E-04 -0.81436E-06 204 0.125E-02 0.889E-03
DAV: 10 -0.112254320395E+03 -0.55104E-04 -0.37232E-06 208 0.704E-03 0.444E-03
DAV: 11 -0.112254356580E+03 -0.36185E-04 -0.25383E-06 208 0.471E-03 0.409E-03
DAV: 12 -0.112254365688E+03 -0.91079E-05 -0.59021E-07 240 0.254E-03
78 F= -.11225437E+03 E0= -.11225621E+03 d E =-.224346E-01 mag= 1.9071
curvature: -1.79 expect dE=-0.148E+00 dE for cont linesearch -0.651E-06
trial: gam= 1.65797 g(F)= 0.827E-01 g(S)= 0.000E+00 ort = 0.264E-03 (trialstep = 0.180E+00)
search vector abs. value= 0.610E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112263041933E+03 -0.86854E-02 -0.20179E+00 212 0.545E+00 0.401E-01
DAV: 2 -0.112261813718E+03 0.12282E-02 -0.43706E-02 240 0.732E-01 0.324E-01
DAV: 3 -0.112265931104E+03 -0.41174E-02 -0.22200E-03 236 0.189E-01 0.165E-01
DAV: 4 -0.112266494302E+03 -0.56320E-03 -0.98413E-04 244 0.115E-01 0.314E-01
DAV: 5 -0.112266078103E+03 0.41620E-03 -0.43111E-04 240 0.811E-02 0.830E-02
DAV: 6 -0.112266614399E+03 -0.53630E-03 -0.28467E-04 228 0.639E-02 0.898E-02
DAV: 7 -0.112266805282E+03 -0.19088E-03 -0.80763E-05 232 0.405E-02 0.210E-02
DAV: 8 -0.112266928674E+03 -0.12339E-03 -0.34154E-05 212 0.185E-02 0.187E-02
DAV: 9 -0.112266973830E+03 -0.45155E-04 -0.58843E-06 208 0.817E-03 0.167E-02
DAV: 10 -0.112267078845E+03 -0.10502E-03 -0.11879E-05 216 0.136E-02 0.679E-03
DAV: 11 -0.112267123414E+03 -0.44569E-04 -0.94483E-06 192 0.780E-03 0.783E-03
DAV: 12 -0.112267122689E+03 0.72517E-06 -0.27865E-06 192 0.501E-03
79 F= -.11226712E+03 E0= -.11226945E+03 d E =-.127570E-01 mag= 1.9042
trial-energy change: -0.012757 1 .order -0.012755 -0.014972 -0.010537
step: 0.6083(harm= 0.6083) dis= 0.03260 next Energy= -112.279639 (dE=-0.253E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255152507E+03 0.11971E-01 -0.11372E+01 212 0.129E+01 0.946E-01
DAV: 2 -0.112258808773E+03 -0.36563E-02 -0.25306E-01 248 0.174E+00 0.661E-01
DAV: 3 -0.112274804345E+03 -0.15996E-01 -0.96061E-03 240 0.401E-01 0.378E-01
DAV: 4 -0.112276251891E+03 -0.14475E-02 -0.83790E-03 244 0.324E-01 0.101E+00
DAV: 5 -0.112273566750E+03 0.26851E-02 -0.21048E-03 232 0.181E-01 0.535E-01
DAV: 6 -0.112275028720E+03 -0.14620E-02 -0.35637E-03 232 0.194E-01 0.203E-01
DAV: 7 -0.112277982143E+03 -0.29534E-02 -0.61248E-04 240 0.106E-01 0.521E-02
DAV: 8 -0.112278332660E+03 -0.35052E-03 -0.24239E-04 224 0.465E-02 0.510E-02
DAV: 9 -0.112278433607E+03 -0.10095E-03 -0.36875E-05 240 0.193E-02 0.511E-02
DAV: 10 -0.112278659612E+03 -0.22601E-03 -0.75894E-05 212 0.305E-02 0.276E-02
DAV: 11 -0.112278914162E+03 -0.25455E-03 -0.88462E-05 264 0.369E-02 0.269E-02
DAV: 12 -0.112278977005E+03 -0.62843E-04 -0.61882E-05 212 0.236E-02 0.181E-02
DAV: 13 -0.112278983474E+03 -0.64694E-05 -0.22799E-05 216 0.160E-02
80 F= -.11227898E+03 E0= -.11228269E+03 d E =-.246178E-01 mag= 1.8990
curvature: -2.23 expect dE=-0.173E+00 dE for cont linesearch -0.155E-04
trial: gam= 0.97324 g(F)= 0.776E-01 g(S)= 0.000E+00 ort =-0.206E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.651E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112286884966E+03 -0.79080E-02 -0.38279E+00 208 0.735E+00 0.553E-01
DAV: 2 -0.112287959991E+03 -0.10750E-02 -0.82174E-02 236 0.970E-01 0.403E-01
DAV: 3 -0.112293912903E+03 -0.59529E-02 -0.35238E-03 236 0.248E-01 0.252E-01
DAV: 4 -0.112294505167E+03 -0.59226E-03 -0.12838E-03 248 0.147E-01 0.201E-01
DAV: 5 -0.112295010347E+03 -0.50518E-03 -0.31750E-03 232 0.198E-01 0.575E-01
DAV: 6 -0.112293616528E+03 0.13938E-02 -0.17358E-03 220 0.148E-01 0.598E-02
DAV: 7 -0.112295062767E+03 -0.14462E-02 -0.30382E-04 256 0.634E-02 0.422E-02
DAV: 8 -0.112295267674E+03 -0.20491E-03 -0.10535E-04 212 0.262E-02 0.273E-02
DAV: 9 -0.112295295903E+03 -0.28229E-04 -0.11222E-05 208 0.106E-02 0.274E-02
DAV: 10 -0.112295231756E+03 0.64148E-04 -0.37532E-06 192 0.743E-03 0.291E-02
DAV: 11 -0.112295332208E+03 -0.10045E-03 -0.17288E-05 196 0.178E-02 0.148E-02
DAV: 12 -0.112295405639E+03 -0.73431E-04 -0.35358E-05 228 0.214E-02 0.646E-03
DAV: 13 -0.112295463185E+03 -0.57547E-04 -0.92431E-06 184 0.913E-03 0.348E-03
DAV: 14 -0.112295501004E+03 -0.37818E-04 -0.17316E-06 200 0.492E-03 0.190E-03
DAV: 15 -0.112295515840E+03 -0.14836E-04 -0.54278E-07 216 0.279E-03 0.133E-03
DAV: 16 -0.112295540169E+03 -0.24329E-04 -0.52768E-07 200 0.245E-03 0.898E-04
DAV: 17 -0.112295567478E+03 -0.27309E-04 -0.52605E-07 216 0.210E-03 0.514E-04
DAV: 18 -0.112295579826E+03 -0.12349E-04 -0.31692E-07 224 0.162E-03 0.430E-04
DAV: 19 -0.112295591963E+03 -0.12137E-04 -0.29298E-07 200 0.135E-03 0.381E-04
DAV: 20 -0.112295598904E+03 -0.69408E-05 -0.22382E-07 224 0.123E-03
81 F= -.11229560E+03 E0= -.11229950E+03 d E =-.166154E-01 mag= 1.8976
trial-energy change: -0.016615 1 .order -0.016191 -0.018821 -0.013561
step: 0.5569(harm= 0.8904) dis= 0.02774 next Energy= -112.304794 (dE=-0.258E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295429914E+03 0.16205E-03 -0.58584E+00 208 0.909E+00 0.689E-01
DAV: 2 -0.112298054744E+03 -0.26248E-02 -0.12741E-01 232 0.121E+00 0.547E-01
DAV: 3 -0.112305813031E+03 -0.77583E-02 -0.61826E-03 232 0.324E-01 0.324E-01
DAV: 4 -0.112306938541E+03 -0.11255E-02 -0.20895E-03 256 0.183E-01 0.288E-01
DAV: 5 -0.112307582301E+03 -0.64376E-03 -0.51448E-03 236 0.255E-01 0.693E-01
DAV: 6 -0.112305800190E+03 0.17821E-02 -0.27591E-03 236 0.185E-01 0.722E-02
DAV: 7 -0.112307784280E+03 -0.19841E-02 -0.42701E-04 256 0.773E-02 0.509E-02
DAV: 8 -0.112307978752E+03 -0.19447E-03 -0.19022E-04 236 0.316E-02 0.355E-02
DAV: 9 -0.112308017178E+03 -0.38426E-04 -0.19331E-05 208 0.136E-02 0.358E-02
DAV: 10 -0.112307909043E+03 0.10814E-03 -0.79383E-06 208 0.102E-02 0.380E-02
DAV: 11 -0.112308036989E+03 -0.12795E-03 -0.32876E-05 200 0.235E-02 0.201E-02
DAV: 12 -0.112308079448E+03 -0.42458E-04 -0.70747E-05 256 0.297E-02 0.834E-03
DAV: 13 -0.112308133180E+03 -0.53732E-04 -0.22732E-05 192 0.122E-02 0.506E-03
DAV: 14 -0.112308169452E+03 -0.36273E-04 -0.28648E-06 216 0.616E-03 0.259E-03
DAV: 15 -0.112308182238E+03 -0.12786E-04 -0.11777E-06 208 0.402E-03 0.141E-03
DAV: 16 -0.112308195970E+03 -0.13732E-04 -0.51814E-07 208 0.253E-03 0.992E-04
DAV: 17 -0.112308207971E+03 -0.12001E-04 -0.23218E-07 208 0.160E-03 0.672E-04
DAV: 18 -0.112308218018E+03 -0.10047E-04 -0.26238E-07 216 0.154E-03 0.392E-04
DAV: 19 -0.112308224920E+03 -0.69020E-05 -0.13963E-07 208 0.990E-04
82 F= -.11230822E+03 E0= -.11231227E+03 d E =-.292414E-01 mag= 1.8974
curvature: -2.80 expect dE=-0.138E+00 dE for cont linesearch -0.326E-02
ZBRENT: increasing intervall
opt : 1.1729 next Energy= -112.308580 (dE=-0.296E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255205001E+03 0.53013E-01 -0.23372E+01 208 0.182E+01 0.140E+00
DAV: 2 -0.112281507993E+03 -0.26303E-01 -0.55064E-01 244 0.248E+00 0.141E+00
DAV: 3 -0.112298188720E+03 -0.16681E-01 -0.32424E-02 244 0.720E-01 0.730E-01
DAV: 4 -0.112304424747E+03 -0.62360E-02 -0.10061E-02 272 0.391E-01 0.661E-01
DAV: 5 -0.112305560546E+03 -0.11358E-02 -0.19034E-02 244 0.519E-01 0.109E+00
DAV: 6 -0.112302697477E+03 0.28631E-02 -0.93839E-03 248 0.339E-01 0.291E-01
DAV: 7 -0.112307011284E+03 -0.43138E-02 -0.13434E-03 244 0.144E-01 0.993E-02
DAV: 8 -0.112307345395E+03 -0.33411E-03 -0.91325E-04 240 0.645E-02 0.981E-02
DAV: 9 -0.112307524596E+03 -0.17920E-03 -0.10002E-04 236 0.346E-02 0.799E-02
DAV: 10 -0.112307100260E+03 0.42434E-03 -0.53600E-05 216 0.252E-02 0.882E-02
DAV: 11 -0.112307500417E+03 -0.40016E-03 -0.14398E-04 236 0.489E-02 0.693E-02
DAV: 12 -0.112307707610E+03 -0.20719E-03 -0.39515E-04 248 0.680E-02 0.216E-02
DAV: 13 -0.112307872890E+03 -0.16528E-03 -0.15349E-04 252 0.308E-02 0.117E-02
DAV: 14 -0.112308003826E+03 -0.13094E-03 -0.72315E-06 184 0.129E-02 0.532E-03
DAV: 15 -0.112308061549E+03 -0.57723E-04 -0.39685E-06 192 0.787E-03 0.283E-03
DAV: 16 -0.112308093997E+03 -0.32448E-04 -0.13577E-06 200 0.414E-03 0.152E-03
DAV: 17 -0.112308116568E+03 -0.22571E-04 -0.49352E-07 216 0.231E-03 0.128E-03
DAV: 18 -0.112308153618E+03 -0.37050E-04 -0.10287E-06 192 0.273E-03 0.876E-04
DAV: 19 -0.112308164250E+03 -0.10632E-04 -0.31082E-07 232 0.164E-03 0.626E-04
DAV: 20 -0.112308183371E+03 -0.19121E-04 -0.62235E-07 200 0.232E-03 0.505E-04
DAV: 21 -0.112308195040E+03 -0.11669E-04 -0.44880E-07 224 0.169E-03 0.543E-04
DAV: 22 -0.112308197984E+03 -0.29440E-05 -0.13487E-07 232 0.101E-03
83 F= -.11230820E+03 E0= -.11231239E+03 d E =-.292145E-01 mag= 1.8979
curvature: -0.30 expect dE=-0.521E-01 dE for cont linesearch -0.362E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8634 next Energy= -112.312444 (dE=-0.335E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112299886610E+03 0.83084E-02 -0.59178E+00 208 0.913E+00 0.695E-01
DAV: 2 -0.112301786753E+03 -0.19001E-02 -0.12459E-01 244 0.120E+00 0.488E-01
DAV: 3 -0.112310473488E+03 -0.86867E-02 -0.49603E-03 236 0.288E-01 0.266E-01
DAV: 4 -0.112311508592E+03 -0.10351E-02 -0.30315E-03 232 0.194E-01 0.544E-01
DAV: 5 -0.112310620864E+03 0.88773E-03 -0.67740E-04 244 0.109E-01 0.302E-01
DAV: 6 -0.112311095823E+03 -0.47496E-03 -0.13380E-03 240 0.131E-01 0.137E-01
DAV: 7 -0.112312074769E+03 -0.97895E-03 -0.30221E-04 240 0.692E-02 0.340E-02
DAV: 8 -0.112312240225E+03 -0.16546E-03 -0.26780E-04 240 0.288E-02 0.469E-02
DAV: 9 -0.112312272976E+03 -0.32752E-04 -0.35712E-05 204 0.184E-02 0.427E-02
DAV: 10 -0.112312256890E+03 0.16086E-04 -0.12144E-05 224 0.113E-02 0.382E-02
DAV: 11 -0.112312303463E+03 -0.46572E-04 -0.10847E-04 224 0.308E-02 0.245E-02
DAV: 12 -0.112312324232E+03 -0.20769E-04 -0.80191E-05 248 0.321E-02 0.132E-02
DAV: 13 -0.112312387057E+03 -0.62825E-04 -0.11619E-05 216 0.143E-02 0.385E-03
DAV: 14 -0.112312402277E+03 -0.15220E-04 -0.19803E-06 208 0.537E-03 0.156E-03
DAV: 15 -0.112312422283E+03 -0.20006E-04 -0.61762E-07 200 0.274E-03 0.919E-04
DAV: 16 -0.112312436883E+03 -0.14600E-04 -0.29914E-07 224 0.183E-03 0.881E-04
DAV: 17 -0.112312451274E+03 -0.14392E-04 -0.36959E-07 200 0.184E-03 0.513E-04
DAV: 18 -0.112312461718E+03 -0.10444E-04 -0.25840E-07 224 0.136E-03 0.506E-04
DAV: 19 -0.112312471541E+03 -0.98227E-05 -0.27153E-07 216 0.129E-03
84 F= -.11231247E+03 E0= -.11231662E+03 d E =-.334881E-01 mag= 1.8977
curvature: -3.55 expect dE=-0.318E+00 dE for cont linesearch -0.130E-06
trial: gam= 1.09837 g(F)= 0.896E-01 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.277E+00)
search vector abs. value= 0.875E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320561767E+03 -0.81000E-02 -0.57313E+00 212 0.888E+00 0.684E-01
DAV: 2 -0.112321650414E+03 -0.10886E-02 -0.12169E-01 256 0.119E+00 0.475E-01
DAV: 3 -0.112330326527E+03 -0.86761E-02 -0.43360E-03 240 0.284E-01 0.314E-01
DAV: 4 -0.112331117246E+03 -0.79072E-03 -0.82823E-03 236 0.338E-01 0.853E-01
DAV: 5 -0.112329640162E+03 0.14771E-02 -0.24892E-03 248 0.186E-01 0.457E-01
DAV: 6 -0.112329991920E+03 -0.35176E-03 -0.22445E-03 244 0.153E-01 0.139E-01
DAV: 7 -0.112331863708E+03 -0.18718E-02 -0.41695E-04 232 0.833E-02 0.282E-02
DAV: 8 -0.112331965926E+03 -0.10222E-03 -0.17572E-04 240 0.273E-02 0.408E-02
DAV: 9 -0.112331949584E+03 0.16341E-04 -0.62645E-06 216 0.110E-02 0.402E-02
DAV: 10 -0.112331834632E+03 0.11495E-03 -0.11455E-05 200 0.131E-02 0.444E-02
DAV: 11 -0.112331990021E+03 -0.15539E-03 -0.49302E-05 220 0.284E-02 0.266E-02
DAV: 12 -0.112332040305E+03 -0.50284E-04 -0.95198E-05 260 0.349E-02 0.873E-03
DAV: 13 -0.112332073060E+03 -0.32755E-04 -0.31298E-05 224 0.133E-02 0.839E-03
DAV: 14 -0.112332114688E+03 -0.41628E-04 -0.35896E-06 208 0.874E-03 0.495E-03
DAV: 15 -0.112332130512E+03 -0.15825E-04 -0.15773E-06 200 0.485E-03 0.205E-03
DAV: 16 -0.112332140448E+03 -0.99351E-05 -0.55514E-07 208 0.248E-03
85 F= -.11233214E+03 E0= -.11233667E+03 d E =-.196689E-01 mag= 1.8964
trial-energy change: -0.019669 1 .order -0.019695 -0.024813 -0.014578
step: 0.6704(harm= 0.6704) dis= 0.03947 next Energy= -112.342548 (dE=-0.301E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318173203E+03 0.13957E-01 -0.11611E+01 208 0.126E+01 0.959E-01
DAV: 2 -0.112325720357E+03 -0.75472E-02 -0.24934E-01 252 0.170E+00 0.620E-01
DAV: 3 -0.112339232271E+03 -0.13512E-01 -0.79680E-03 248 0.382E-01 0.465E-01
DAV: 4 -0.112339109763E+03 0.12251E-03 -0.95920E-03 228 0.376E-01 0.628E-01
DAV: 5 -0.112340447421E+03 -0.13377E-02 -0.35561E-03 248 0.230E-01 0.525E-01
DAV: 6 -0.112340017430E+03 0.42999E-03 -0.40756E-03 240 0.207E-01 0.304E-01
DAV: 7 -0.112341481761E+03 -0.14643E-02 -0.95681E-04 240 0.119E-01 0.807E-02
DAV: 8 -0.112341701813E+03 -0.22005E-03 -0.50131E-04 264 0.519E-02 0.658E-02
DAV: 9 -0.112341753749E+03 -0.51936E-04 -0.27728E-05 264 0.217E-02 0.642E-02
DAV: 10 -0.112341493281E+03 0.26047E-03 -0.35516E-05 216 0.214E-02 0.709E-02
DAV: 11 -0.112341859948E+03 -0.36667E-03 -0.18955E-04 236 0.549E-02 0.344E-02
DAV: 12 -0.112341958370E+03 -0.98421E-04 -0.16902E-04 260 0.456E-02 0.141E-02
DAV: 13 -0.112342014229E+03 -0.55859E-04 -0.56127E-05 232 0.171E-02 0.931E-03
DAV: 14 -0.112342090037E+03 -0.75808E-04 -0.11203E-05 232 0.156E-02 0.396E-03
DAV: 15 -0.112342112175E+03 -0.22138E-04 -0.18212E-06 200 0.572E-03 0.248E-03
DAV: 16 -0.112342129344E+03 -0.17169E-04 -0.70565E-07 192 0.302E-03 0.162E-03
DAV: 17 -0.112342163849E+03 -0.34505E-04 -0.10791E-06 200 0.395E-03 0.968E-04
DAV: 18 -0.112342185724E+03 -0.21875E-04 -0.10203E-06 208 0.304E-03 0.782E-04
DAV: 19 -0.112342202217E+03 -0.16494E-04 -0.59053E-07 200 0.219E-03 0.639E-04
DAV: 20 -0.112342217738E+03 -0.15520E-04 -0.63749E-07 208 0.203E-03 0.375E-04
DAV: 21 -0.112342226067E+03 -0.83293E-05 -0.33145E-07 200 0.147E-03
86 F= -.11234223E+03 E0= -.11234734E+03 d E =-.297545E-01 mag= 1.8965
curvature: -3.27 expect dE=-0.190E+00 dE for cont linesearch -0.153E-04
trial: gam= 0.66004 g(F)= 0.581E-01 g(S)= 0.000E+00 ort =-0.202E-02 (trialstep = 0.355E+00)
search vector abs. value= 0.437E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112348266649E+03 -0.60489E-02 -0.46818E+00 208 0.813E+00 0.675E-01
DAV: 2 -0.112347519765E+03 0.74688E-03 -0.10381E-01 244 0.116E+00 0.525E-01
DAV: 3 -0.112354746815E+03 -0.72271E-02 -0.61736E-03 240 0.319E-01 0.330E-01
DAV: 4 -0.112355997524E+03 -0.12507E-02 -0.79515E-03 232 0.325E-01 0.775E-01
DAV: 5 -0.112353952366E+03 0.20452E-02 -0.25555E-03 228 0.186E-01 0.242E-01
DAV: 6 -0.112355160613E+03 -0.12082E-02 -0.12884E-03 264 0.122E-01 0.144E-01
DAV: 7 -0.112356127863E+03 -0.96725E-03 -0.45608E-04 232 0.740E-02 0.393E-02
DAV: 8 -0.112356309520E+03 -0.18166E-03 -0.17635E-04 224 0.277E-02 0.534E-02
DAV: 9 -0.112356232988E+03 0.76532E-04 -0.70609E-06 224 0.128E-02 0.535E-02
DAV: 10 -0.112356274761E+03 -0.41774E-04 -0.15623E-05 204 0.174E-02 0.408E-02
DAV: 11 -0.112356419827E+03 -0.14507E-03 -0.14595E-04 244 0.481E-02 0.137E-02
DAV: 12 -0.112356460736E+03 -0.40909E-04 -0.37997E-05 248 0.181E-02 0.119E-02
DAV: 13 -0.112356483476E+03 -0.22740E-04 -0.26118E-05 208 0.133E-02 0.123E-02
DAV: 14 -0.112356521868E+03 -0.38392E-04 -0.39953E-06 216 0.816E-03 0.502E-03
DAV: 15 -0.112356540380E+03 -0.18512E-04 -0.17235E-06 200 0.495E-03 0.142E-03
DAV: 16 -0.112356552273E+03 -0.11894E-04 -0.38587E-07 208 0.213E-03 0.949E-04
DAV: 17 -0.112356565052E+03 -0.12778E-04 -0.27531E-07 208 0.167E-03 0.491E-04
DAV: 18 -0.112356575299E+03 -0.10247E-04 -0.19180E-07 208 0.118E-03 0.358E-04
DAV: 19 -0.112356584750E+03 -0.94508E-05 -0.16522E-07 200 0.957E-04
87 F= -.11235658E+03 E0= -.11236170E+03 d E =-.143587E-01 mag= 1.8966
trial-energy change: -0.014359 1 .order -0.014355 -0.020159 -0.008551
step: 0.6170(harm= 0.6170) dis= 0.02464 next Energy= -112.359731 (dE=-0.175E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112355219359E+03 0.13559E-02 -0.25414E+00 216 0.599E+00 0.493E-01
DAV: 2 -0.112354603850E+03 0.61551E-03 -0.56041E-02 244 0.848E-01 0.377E-01
DAV: 3 -0.112358587250E+03 -0.39834E-02 -0.32681E-03 248 0.233E-01 0.235E-01
DAV: 4 -0.112359259164E+03 -0.67191E-03 -0.41709E-03 232 0.235E-01 0.552E-01
DAV: 5 -0.112358200495E+03 0.10587E-02 -0.13330E-03 228 0.135E-01 0.187E-01
DAV: 6 -0.112358801830E+03 -0.60133E-03 -0.72621E-04 264 0.907E-02 0.114E-01
DAV: 7 -0.112359386755E+03 -0.58492E-03 -0.27241E-04 232 0.566E-02 0.306E-02
DAV: 8 -0.112359492374E+03 -0.10562E-03 -0.83155E-05 232 0.206E-02 0.383E-02
DAV: 9 -0.112359456304E+03 0.36070E-04 -0.38528E-06 224 0.936E-03 0.387E-02
DAV: 10 -0.112359486085E+03 -0.29781E-04 -0.10814E-05 196 0.146E-02 0.283E-02
DAV: 11 -0.112359571374E+03 -0.85288E-04 -0.70721E-05 240 0.337E-02 0.102E-02
DAV: 12 -0.112359593115E+03 -0.21741E-04 -0.15257E-05 240 0.122E-02 0.876E-03
DAV: 13 -0.112359609812E+03 -0.16697E-04 -0.12686E-05 200 0.102E-02 0.880E-03
DAV: 14 -0.112359632227E+03 -0.22416E-04 -0.19952E-06 216 0.577E-03 0.352E-03
DAV: 15 -0.112359643503E+03 -0.11276E-04 -0.76710E-07 192 0.326E-03 0.117E-03
DAV: 16 -0.112359652026E+03 -0.85225E-05 -0.25319E-07 216 0.166E-03
88 F= -.11235965E+03 E0= -.11236474E+03 d E =-.174260E-01 mag= 1.8965
curvature: -2.37 expect dE=-0.183E+00 dE for cont linesearch -0.124E-05
trial: gam= 1.24817 g(F)= 0.771E-01 g(S)= 0.000E+00 ort =-0.477E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.756E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112368911641E+03 -0.92681E-02 -0.33980E+00 212 0.703E+00 0.511E-01
DAV: 2 -0.112370069743E+03 -0.11581E-02 -0.71005E-02 252 0.947E-01 0.382E-01
DAV: 3 -0.112374186308E+03 -0.41166E-02 -0.31555E-03 236 0.224E-01 0.229E-01
DAV: 4 -0.112374720637E+03 -0.53433E-03 -0.36751E-03 232 0.209E-01 0.572E-01
DAV: 5 -0.112373499393E+03 0.12212E-02 -0.10277E-03 228 0.125E-01 0.234E-01
DAV: 6 -0.112374114720E+03 -0.61533E-03 -0.13375E-03 256 0.113E-01 0.153E-01
DAV: 7 -0.112374709445E+03 -0.59473E-03 -0.34448E-04 224 0.764E-02 0.440E-02
DAV: 8 -0.112374937091E+03 -0.22765E-03 -0.38896E-04 240 0.366E-02 0.615E-02
DAV: 9 -0.112375040489E+03 -0.10340E-03 -0.97246E-05 212 0.323E-02 0.453E-02
DAV: 10 -0.112375056860E+03 -0.16371E-04 -0.94419E-05 248 0.353E-02 0.255E-02
DAV: 11 -0.112375079604E+03 -0.22745E-04 -0.34865E-05 200 0.196E-02 0.148E-02
DAV: 12 -0.112375095815E+03 -0.16211E-04 -0.18202E-05 200 0.148E-02 0.614E-03
DAV: 13 -0.112375123600E+03 -0.27785E-04 -0.38807E-06 216 0.824E-03 0.300E-03
DAV: 14 -0.112375145290E+03 -0.21689E-04 -0.11031E-06 200 0.361E-03 0.129E-03
DAV: 15 -0.112375165948E+03 -0.20658E-04 -0.57427E-07 200 0.228E-03 0.153E-03
DAV: 16 -0.112375183225E+03 -0.17277E-04 -0.36070E-07 200 0.180E-03 0.636E-04
DAV: 17 -0.112375196563E+03 -0.13339E-04 -0.26170E-07 224 0.149E-03 0.589E-04
DAV: 18 -0.112375209273E+03 -0.12709E-04 -0.23815E-07 208 0.125E-03 0.392E-04
DAV: 19 -0.112375218213E+03 -0.89407E-05 -0.16495E-07 232 0.104E-03
89 F= -.11237522E+03 E0= -.11237935E+03 d E =-.155662E-01 mag= 1.8942
trial-energy change: -0.015566 1 .order -0.015540 -0.018004 -0.013076
step: 0.8601(harm= 0.8601) dis= 0.05019 next Energy= -112.392542 (dE=-0.329E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112345686644E+03 0.29523E-01 -0.23875E+01 208 0.186E+01 0.134E+00
DAV: 2 -0.112369557896E+03 -0.23871E-01 -0.52043E-01 244 0.255E+00 0.859E-01
DAV: 3 -0.112387498562E+03 -0.17941E-01 -0.18987E-02 228 0.549E-01 0.575E-01
DAV: 4 -0.112388501371E+03 -0.10028E-02 -0.22113E-02 244 0.555E-01 0.159E+00
DAV: 5 -0.112383568345E+03 0.49330E-02 -0.80399E-03 240 0.330E-01 0.684E-01
DAV: 6 -0.112386377572E+03 -0.28092E-02 -0.67843E-03 248 0.275E-01 0.256E-01
DAV: 7 -0.112390885404E+03 -0.45078E-02 -0.16242E-03 244 0.151E-01 0.706E-02
DAV: 8 -0.112391491130E+03 -0.60573E-03 -0.83151E-04 224 0.545E-02 0.813E-02
DAV: 9 -0.112391618864E+03 -0.12773E-03 -0.14004E-04 224 0.338E-02 0.691E-02
DAV: 10 -0.112391643196E+03 -0.24331E-04 -0.85219E-05 216 0.273E-02 0.532E-02
DAV: 11 -0.112391738718E+03 -0.95522E-04 -0.20349E-04 224 0.500E-02 0.247E-02
DAV: 12 -0.112391897239E+03 -0.15852E-03 -0.33052E-05 200 0.234E-02 0.807E-03
DAV: 13 -0.112391998382E+03 -0.10114E-03 -0.62505E-06 192 0.987E-03 0.103E-02
DAV: 14 -0.112392065351E+03 -0.66969E-04 -0.26595E-06 192 0.634E-03 0.358E-03
DAV: 15 -0.112392121377E+03 -0.56026E-04 -0.12991E-06 208 0.376E-03 0.258E-03
DAV: 16 -0.112392196742E+03 -0.75366E-04 -0.19579E-06 184 0.447E-03 0.310E-03
DAV: 17 -0.112392248571E+03 -0.51829E-04 -0.16961E-06 208 0.399E-03 0.115E-03
DAV: 18 -0.112392294280E+03 -0.45709E-04 -0.13618E-06 200 0.338E-03 0.897E-04
DAV: 19 -0.112392325964E+03 -0.31684E-04 -0.95259E-07 224 0.265E-03 0.488E-04
DAV: 20 -0.112392337939E+03 -0.11975E-04 -0.33287E-07 224 0.156E-03 0.393E-04
DAV: 21 -0.112392346470E+03 -0.85304E-05 -0.15458E-07 224 0.930E-04
90 F= -.11239235E+03 E0= -.11239367E+03 d E =-.326944E-01 mag= 1.8923
curvature: -4.25 expect dE=-0.299E+00 dE for cont linesearch -0.270E-05
trial: gam= 0.87812 g(F)= 0.703E-01 g(S)= 0.000E+00 ort =-0.693E-03 (trialstep = 0.360E+00)
search vector abs. value= 0.652E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112397215203E+03 -0.48773E-02 -0.64639E+00 220 0.982E+00 0.673E-01
DAV: 2 -0.112401611358E+03 -0.43962E-02 -0.13451E-01 244 0.129E+00 0.575E-01
DAV: 3 -0.112406816568E+03 -0.52052E-02 -0.81189E-03 220 0.354E-01 0.323E-01
DAV: 4 -0.112407556101E+03 -0.73953E-03 -0.21971E-03 264 0.182E-01 0.230E-01
DAV: 5 -0.112408317556E+03 -0.76145E-03 -0.37017E-03 232 0.219E-01 0.596E-01
DAV: 6 -0.112406888116E+03 0.14294E-02 -0.21085E-03 232 0.160E-01 0.776E-02
DAV: 7 -0.112408604273E+03 -0.17162E-02 -0.38134E-04 240 0.714E-02 0.520E-02
DAV: 8 -0.112408761922E+03 -0.15765E-03 -0.18479E-04 232 0.310E-02 0.323E-02
DAV: 9 -0.112408795582E+03 -0.33661E-04 -0.24075E-05 224 0.158E-02 0.281E-02
DAV: 10 -0.112408848739E+03 -0.53157E-04 -0.27810E-05 224 0.150E-02 0.186E-02
DAV: 11 -0.112408924385E+03 -0.75646E-04 -0.25258E-05 208 0.181E-02 0.815E-03
DAV: 12 -0.112408977431E+03 -0.53046E-04 -0.83508E-06 176 0.110E-02 0.516E-03
DAV: 13 -0.112409012329E+03 -0.34898E-04 -0.18265E-06 200 0.538E-03 0.419E-03
DAV: 14 -0.112409045464E+03 -0.33135E-04 -0.12244E-06 176 0.461E-03 0.182E-03
DAV: 15 -0.112409069497E+03 -0.24033E-04 -0.63255E-07 208 0.269E-03 0.101E-03
DAV: 16 -0.112409092858E+03 -0.23362E-04 -0.49901E-07 192 0.206E-03 0.730E-04
DAV: 17 -0.112409126952E+03 -0.34094E-04 -0.97780E-07 200 0.260E-03 0.699E-04
DAV: 18 -0.112409140789E+03 -0.13837E-04 -0.40118E-07 224 0.178E-03 0.437E-04
DAV: 19 -0.112409153022E+03 -0.12233E-04 -0.33542E-07 200 0.161E-03 0.286E-04
DAV: 20 -0.112409160670E+03 -0.76477E-05 -0.18610E-07 224 0.995E-04
91 F= -.11240916E+03 E0= -.11240969E+03 d E =-.168142E-01 mag= 1.8960
trial-energy change: -0.016814 1 .order -0.016791 -0.025099 -0.008482
step: 0.5443(harm= 0.5443) dis= 0.03016 next Energy= -112.411302 (dE=-0.190E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112408234325E+03 0.91870E-03 -0.16865E+00 216 0.502E+00 0.344E-01
DAV: 2 -0.112408899933E+03 -0.66561E-03 -0.34670E-02 244 0.654E-01 0.303E-01
DAV: 3 -0.112410547889E+03 -0.16480E-02 -0.21244E-03 232 0.181E-01 0.156E-01
DAV: 4 -0.112410756334E+03 -0.20845E-03 -0.54036E-04 252 0.917E-02 0.122E-01
DAV: 5 -0.112410941496E+03 -0.18516E-03 -0.10077E-03 232 0.114E-01 0.298E-01
DAV: 6 -0.112410621129E+03 0.32037E-03 -0.54646E-04 228 0.816E-02 0.313E-02
DAV: 7 -0.112411073435E+03 -0.45231E-03 -0.98119E-05 248 0.357E-02 0.219E-02
DAV: 8 -0.112411133481E+03 -0.60046E-04 -0.32896E-05 204 0.146E-02 0.145E-02
DAV: 9 -0.112411145983E+03 -0.12501E-04 -0.54104E-06 208 0.748E-03 0.125E-02
DAV: 10 -0.112411175812E+03 -0.29829E-04 -0.59988E-06 200 0.738E-03 0.760E-03
DAV: 11 -0.112411214367E+03 -0.38555E-04 -0.50635E-06 196 0.808E-03 0.434E-03
DAV: 12 -0.112411227701E+03 -0.13335E-04 -0.25572E-06 192 0.555E-03 0.246E-03
DAV: 13 -0.112411238562E+03 -0.10861E-04 -0.47232E-07 208 0.257E-03 0.168E-03
DAV: 14 -0.112411251564E+03 -0.13002E-04 -0.29797E-07 192 0.229E-03 0.886E-04
DAV: 15 -0.112411261739E+03 -0.10175E-04 -0.18313E-07 208 0.142E-03 0.514E-04
DAV: 16 -0.112411269670E+03 -0.79318E-05 -0.10937E-07 200 0.958E-04
92 F= -.11241127E+03 E0= -.11241154E+03 d E =-.189232E-01 mag= 1.8985
curvature: -2.55 expect dE=-0.957E-01 dE for cont linesearch -0.506E-06
trial: gam= 0.51215 g(F)= 0.375E-01 g(S)= 0.000E+00 ort =-0.360E-03 (trialstep = 0.397E+00)
search vector abs. value= 0.208E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112417857960E+03 -0.65962E-02 -0.23130E+00 208 0.593E+00 0.400E-01
DAV: 2 -0.112419259528E+03 -0.14016E-02 -0.47528E-02 240 0.779E-01 0.329E-01
DAV: 3 -0.112420833125E+03 -0.15736E-02 -0.26403E-03 244 0.212E-01 0.182E-01
DAV: 4 -0.112421116867E+03 -0.28374E-03 -0.10204E-03 248 0.124E-01 0.136E-01
DAV: 5 -0.112421353026E+03 -0.23616E-03 -0.11573E-03 236 0.121E-01 0.354E-01
DAV: 6 -0.112420895402E+03 0.45762E-03 -0.66777E-04 236 0.918E-02 0.380E-02
DAV: 7 -0.112421489741E+03 -0.59434E-03 -0.96573E-05 240 0.387E-02 0.247E-02
DAV: 8 -0.112421590490E+03 -0.10075E-03 -0.20896E-05 224 0.192E-02 0.811E-03
DAV: 9 -0.112421637037E+03 -0.46546E-04 -0.75013E-06 196 0.849E-03 0.704E-03
DAV: 10 -0.112421660535E+03 -0.23498E-04 -0.27986E-06 200 0.465E-03 0.619E-03
DAV: 11 -0.112421667842E+03 -0.73074E-05 -0.51430E-07 208 0.261E-03
93 F= -.11242167E+03 E0= -.11242185E+03 d E =-.103982E-01 mag= 1.8993
trial-energy change: -0.010398 1 .order -0.010466 -0.014838 -0.006095
step: 0.6988(harm= 0.6740) dis= 0.01911 next Energy= -112.423953 (dE=-0.127E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112421523683E+03 0.13685E-03 -0.13357E+00 208 0.451E+00 0.306E-01
DAV: 2 -0.112422262781E+03 -0.73910E-03 -0.27479E-02 236 0.592E-01 0.261E-01
DAV: 3 -0.112423205157E+03 -0.94238E-03 -0.15603E-03 244 0.162E-01 0.138E-01
DAV: 4 -0.112423381712E+03 -0.17656E-03 -0.59555E-04 248 0.959E-02 0.112E-01
DAV: 5 -0.112423504447E+03 -0.12273E-03 -0.72100E-04 236 0.957E-02 0.270E-01
DAV: 6 -0.112423277657E+03 0.22679E-03 -0.40203E-04 236 0.715E-02 0.294E-02
DAV: 7 -0.112423624354E+03 -0.34670E-03 -0.57952E-05 244 0.296E-02 0.178E-02
DAV: 8 -0.112423698955E+03 -0.74601E-04 -0.10444E-05 184 0.141E-02 0.592E-03
DAV: 9 -0.112423736973E+03 -0.38017E-04 -0.53538E-06 200 0.701E-03 0.533E-03
DAV: 10 -0.112423754600E+03 -0.17627E-04 -0.14209E-06 208 0.347E-03 0.466E-03
DAV: 11 -0.112423761586E+03 -0.69864E-05 -0.32484E-07 200 0.196E-03
94 F= -.11242376E+03 E0= -.11242389E+03 d E =-.124919E-01 mag= 1.9002
curvature: -1.86 expect dE=-0.709E-01 dE for cont linesearch -0.225E-04
trial: gam= 1.08595 g(F)= 0.381E-01 g(S)= 0.000E+00 ort =-0.159E-02 (trialstep = 0.340E+00)
search vector abs. value= 0.280E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112428223312E+03 -0.44687E-02 -0.20721E+00 208 0.564E+00 0.369E-01
DAV: 2 -0.112429796851E+03 -0.15735E-02 -0.43044E-02 236 0.729E-01 0.336E-01
DAV: 3 -0.112431010509E+03 -0.12137E-02 -0.24733E-03 232 0.200E-01 0.189E-01
DAV: 4 -0.112431306257E+03 -0.29575E-03 -0.67334E-04 256 0.112E-01 0.135E-01
DAV: 5 -0.112431615838E+03 -0.30958E-03 -0.13582E-03 236 0.134E-01 0.326E-01
DAV: 6 -0.112431135852E+03 0.47999E-03 -0.66868E-04 232 0.908E-02 0.352E-02
DAV: 7 -0.112431687978E+03 -0.55213E-03 -0.10194E-04 236 0.415E-02 0.188E-02
DAV: 8 -0.112431763422E+03 -0.75444E-04 -0.20796E-05 200 0.192E-02 0.979E-03
DAV: 9 -0.112431799958E+03 -0.36536E-04 -0.40042E-06 192 0.869E-03 0.632E-03
DAV: 10 -0.112431846790E+03 -0.46832E-04 -0.36103E-06 176 0.707E-03 0.360E-03
DAV: 11 -0.112431863313E+03 -0.16523E-04 -0.10041E-06 216 0.410E-03 0.276E-03
DAV: 12 -0.112431869721E+03 -0.64083E-05 -0.45559E-07 224 0.273E-03
95 F= -.11243187E+03 E0= -.11243190E+03 d E =-.810814E-02 mag= 1.9016
trial-energy change: -0.008108 1 .order -0.008136 -0.012353 -0.003918
step: 0.4979(harm= 0.4979) dis= 0.01518 next Energy= -112.432807 (dE=-0.905E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112432023541E+03 -0.16023E-03 -0.44671E-01 216 0.262E+00 0.171E-01
DAV: 2 -0.112432339110E+03 -0.31557E-03 -0.92319E-03 244 0.338E-01 0.157E-01
DAV: 3 -0.112432592068E+03 -0.25296E-03 -0.52929E-04 224 0.928E-02 0.850E-02
DAV: 4 -0.112432650914E+03 -0.58846E-04 -0.14692E-04 252 0.522E-02 0.642E-02
DAV: 5 -0.112432728048E+03 -0.77133E-04 -0.29631E-04 232 0.627E-02 0.149E-01
DAV: 6 -0.112432638831E+03 0.89216E-04 -0.14415E-04 228 0.422E-02 0.149E-02
DAV: 7 -0.112432763528E+03 -0.12470E-03 -0.22081E-05 216 0.190E-02 0.887E-03
DAV: 8 -0.112432794429E+03 -0.30901E-04 -0.48319E-06 168 0.966E-03 0.446E-03
DAV: 9 -0.112432810546E+03 -0.16118E-04 -0.11940E-06 188 0.451E-03 0.270E-03
DAV: 10 -0.112432831163E+03 -0.20616E-04 -0.85246E-07 200 0.342E-03 0.183E-03
DAV: 11 -0.112432839363E+03 -0.81999E-05 -0.27047E-07 224 0.187E-03
96 F= -.11243284E+03 E0= -.11243283E+03 d E =-.907778E-02 mag= 1.9026
curvature: -1.92 expect dE=-0.461E-01 dE for cont linesearch -0.366E-06
trial: gam= 0.58318 g(F)= 0.240E-01 g(S)= 0.000E+00 ort = 0.231E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112437051780E+03 -0.42206E-02 -0.12101E+00 208 0.435E+00 0.286E-01
DAV: 2 -0.112438551422E+03 -0.14996E-02 -0.25479E-02 228 0.566E-01 0.176E-01
DAV: 3 -0.112438915628E+03 -0.36421E-03 -0.10400E-03 248 0.131E-01 0.108E-01
DAV: 4 -0.112438928040E+03 -0.12412E-04 -0.33608E-04 240 0.785E-02 0.782E-02
DAV: 5 -0.112438964682E+03 -0.36642E-04 -0.60574E-04 236 0.857E-02 0.206E-01
DAV: 6 -0.112438914466E+03 0.50216E-04 -0.26145E-04 232 0.593E-02 0.479E-02
DAV: 7 -0.112439073546E+03 -0.15908E-03 -0.68355E-05 240 0.286E-02 0.201E-02
DAV: 8 -0.112439158232E+03 -0.84686E-04 -0.74571E-06 172 0.138E-02 0.819E-03
DAV: 9 -0.112439188642E+03 -0.30409E-04 -0.40471E-06 192 0.834E-03 0.402E-03
DAV: 10 -0.112439201740E+03 -0.13098E-04 -0.99915E-07 200 0.418E-03 0.197E-03
DAV: 11 -0.112439218816E+03 -0.17076E-04 -0.73385E-07 192 0.338E-03 0.963E-04
DAV: 12 -0.112439235639E+03 -0.16823E-04 -0.35989E-07 192 0.235E-03 0.102E-03
DAV: 13 -0.112439244367E+03 -0.87278E-05 -0.20466E-07 216 0.174E-03
97 F= -.11243924E+03 E0= -.11243910E+03 d E =-.640500E-02 mag= 1.9044
trial-energy change: -0.006405 1 .order -0.006404 -0.008972 -0.003835
step: 0.6489(harm= 0.6489) dis= 0.01620 next Energy= -112.440674 (dE=-0.784E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112439457031E+03 -0.22139E-03 -0.67457E-01 232 0.325E+00 0.212E-01
DAV: 2 -0.112440277069E+03 -0.82004E-03 -0.14196E-02 240 0.422E-01 0.130E-01
DAV: 3 -0.112440481831E+03 -0.20476E-03 -0.57071E-04 252 0.970E-02 0.812E-02
DAV: 4 -0.112440478203E+03 0.36285E-05 -0.19045E-04 240 0.588E-02 0.520E-02
DAV: 5 -0.112440484300E+03 -0.60973E-05 -0.32001E-04 244 0.629E-02 0.155E-01
DAV: 6 -0.112440459484E+03 0.24816E-04 -0.14366E-04 224 0.434E-02 0.331E-02
DAV: 7 -0.112440563017E+03 -0.10353E-03 -0.34852E-05 232 0.207E-02 0.147E-02
DAV: 8 -0.112440613999E+03 -0.50982E-04 -0.42782E-06 172 0.104E-02 0.602E-03
DAV: 9 -0.112440634373E+03 -0.20374E-04 -0.22391E-06 184 0.621E-03 0.296E-03
DAV: 10 -0.112440642600E+03 -0.82275E-05 -0.56372E-07 208 0.312E-03
98 F= -.11244064E+03 E0= -.11244044E+03 d E =-.780324E-02 mag= 1.9057
curvature: -1.61 expect dE=-0.290E-01 dE for cont linesearch -0.368E-06
trial: gam= 0.79419 g(F)= 0.181E-01 g(S)= 0.000E+00 ort =-0.165E-03 (trialstep = 0.427E+00)
search vector abs. value= 0.932E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112443030833E+03 -0.23965E-02 -0.11998E+00 216 0.430E+00 0.327E-01
DAV: 2 -0.112443980670E+03 -0.94984E-03 -0.28207E-02 240 0.595E-01 0.298E-01
DAV: 3 -0.112444773802E+03 -0.79313E-03 -0.18725E-03 244 0.169E-01 0.127E-01
DAV: 4 -0.112444849211E+03 -0.75409E-04 -0.86553E-04 252 0.113E-01 0.204E-01
DAV: 5 -0.112444776629E+03 0.72583E-04 -0.83550E-04 236 0.105E-01 0.174E-01
DAV: 6 -0.112444916292E+03 -0.13966E-03 -0.23837E-04 228 0.630E-02 0.378E-02
DAV: 7 -0.112445032455E+03 -0.11616E-03 -0.63961E-05 256 0.280E-02 0.138E-02
DAV: 8 -0.112445091208E+03 -0.58753E-04 -0.39020E-06 192 0.956E-03 0.892E-03
DAV: 9 -0.112445117801E+03 -0.26593E-04 -0.36348E-06 192 0.745E-03 0.394E-03
DAV: 10 -0.112445135849E+03 -0.18048E-04 -0.12324E-06 216 0.476E-03 0.210E-03
DAV: 11 -0.112445150699E+03 -0.14850E-04 -0.59622E-07 200 0.298E-03 0.141E-03
DAV: 12 -0.112445164129E+03 -0.13430E-04 -0.25428E-07 216 0.184E-03 0.110E-03
DAV: 13 -0.112445182889E+03 -0.18759E-04 -0.36407E-07 200 0.189E-03 0.597E-04
DAV: 14 -0.112445189638E+03 -0.67495E-05 -0.15034E-07 224 0.117E-03
99 F= -.11244519E+03 E0= -.11244494E+03 d E =-.454704E-02 mag= 1.9069
trial-energy change: -0.004547 1 .order -0.004521 -0.007659 -0.001384
step: 0.5212(harm= 0.5212) dis= 0.01315 next Energy= -112.445316 (dE=-0.467E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112445242331E+03 -0.59442E-04 -0.58319E-02 224 0.948E-01 0.714E-02
DAV: 2 -0.112445264477E+03 -0.22146E-04 -0.13679E-03 240 0.131E-01 0.654E-02
DAV: 3 -0.112445329043E+03 -0.64566E-04 -0.90534E-05 224 0.371E-02 0.279E-02
DAV: 4 -0.112445331998E+03 -0.29550E-05 -0.36763E-05 240 0.237E-02
100 F= -.11244533E+03 E0= -.11244479E+03 d E =-.468940E-02 mag= 1.9069
curvature: -1.35 expect dE=-0.102E-01 dE for cont linesearch -0.871E-08
trial: gam= 0.39344 g(F)= 0.755E-02 g(S)= 0.000E+00 ort =-0.245E-04 (trialstep = 0.446E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112447361739E+03 -0.20327E-02 -0.31165E-01 240 0.213E+00 0.146E-01
DAV: 2 -0.112447465629E+03 -0.10389E-03 -0.70338E-03 256 0.285E-01 0.132E-01
DAV: 3 -0.112447736190E+03 -0.27056E-03 -0.44352E-04 240 0.791E-02 0.663E-02
DAV: 4 -0.112447838153E+03 -0.10196E-03 -0.12523E-04 264 0.479E-02 0.596E-02
DAV: 5 -0.112447808776E+03 0.29377E-04 -0.23596E-04 232 0.552E-02 0.122E-01
DAV: 6 -0.112447808727E+03 0.49378E-07 -0.97616E-05 228 0.360E-02
101 F= -.11244781E+03 E0= -.11244754E+03 d E =-.247673E-02 mag= 1.9065
trial-energy change: -0.002477 1 .order -0.002542 -0.003360 -0.001724
step: 0.9159(harm= 0.9159) dis= 0.01006 next Energy= -112.448783 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112448259848E+03 -0.45107E-03 -0.34612E-01 248 0.224E+00 0.175E-01
DAV: 2 -0.112447928718E+03 0.33113E-03 -0.83829E-03 244 0.319E-01 0.224E-01
DAV: 3 -0.112448493401E+03 -0.56468E-03 -0.73311E-04 224 0.992E-02 0.839E-02
DAV: 4 -0.112448720159E+03 -0.22676E-03 -0.32035E-04 252 0.677E-02 0.124E-01
DAV: 5 -0.112448646976E+03 0.73183E-04 -0.28247E-04 240 0.621E-02 0.884E-02
DAV: 6 -0.112448732142E+03 -0.85166E-04 -0.67518E-05 232 0.322E-02 0.141E-02
DAV: 7 -0.112448774158E+03 -0.42016E-04 -0.18462E-05 208 0.157E-02 0.701E-03
DAV: 8 -0.112448793472E+03 -0.19315E-04 -0.22134E-06 200 0.587E-03 0.453E-03
DAV: 9 -0.112448804886E+03 -0.11414E-04 -0.75791E-07 192 0.363E-03 0.221E-03
DAV: 10 -0.112448812143E+03 -0.72561E-05 -0.57243E-07 224 0.234E-03
102 F= -.11244881E+03 E0= -.11244844E+03 d E =-.348014E-02 mag= 1.9054
curvature: -1.33 expect dE=-0.198E-01 dE for cont linesearch -0.102E-08
trial: gam= 1.96567 g(F)= 0.148E-01 g(S)= 0.000E+00 ort = 0.409E-05 (trialstep = 0.119E+00)
search vector abs. value= 0.997E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112450193510E+03 -0.13886E-02 -0.11106E-01 224 0.130E+00 0.792E-02
DAV: 2 -0.112450358593E+03 -0.16508E-03 -0.24559E-03 236 0.167E-01 0.664E-02
DAV: 3 -0.112450354161E+03 0.44325E-05 -0.11053E-04 240 0.432E-02 0.419E-02
DAV: 4 -0.112450375381E+03 -0.21220E-04 -0.33339E-05 240 0.240E-02 0.299E-02
DAV: 5 -0.112450393808E+03 -0.18428E-04 -0.61303E-05 232 0.292E-02 0.685E-02
DAV: 6 -0.112450376292E+03 0.17516E-04 -0.34804E-05 228 0.217E-02 0.757E-03
DAV: 7 -0.112450401966E+03 -0.25674E-04 -0.37335E-06 192 0.847E-03 0.498E-03
DAV: 8 -0.112450407648E+03 -0.56824E-05 -0.18395E-06 192 0.571E-03
103 F= -.11245041E+03 E0= -.11245001E+03 d E =-.159551E-02 mag= 1.9051
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001596 1 .order -0.001585 -0.001762 -0.001408
step: 0.4758(harm= 0.5918) dis= 0.01055 next Energy= -112.453197 (dE=-0.438E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112451204198E+03 -0.80223E-03 -0.99901E-01 216 0.389E+00 0.238E-01
DAV: 2 -0.112452655893E+03 -0.14517E-02 -0.22267E-02 236 0.503E-01 0.204E-01
DAV: 3 -0.112452622955E+03 0.32938E-04 -0.10292E-03 244 0.131E-01 0.129E-01
DAV: 4 -0.112452822222E+03 -0.19927E-03 -0.30569E-04 240 0.725E-02 0.915E-02
DAV: 5 -0.112452937032E+03 -0.11481E-03 -0.55183E-04 236 0.876E-02 0.208E-01
DAV: 6 -0.112452770497E+03 0.16654E-03 -0.31870E-04 236 0.658E-02 0.255E-02
DAV: 7 -0.112452984500E+03 -0.21400E-03 -0.36768E-05 232 0.263E-02 0.148E-02
DAV: 8 -0.112453008199E+03 -0.23700E-04 -0.12660E-05 196 0.147E-02 0.642E-03
DAV: 9 -0.112453024102E+03 -0.15902E-04 -0.22021E-06 200 0.663E-03 0.416E-03
DAV: 10 -0.112453036749E+03 -0.12648E-04 -0.13990E-06 216 0.479E-03 0.199E-03
DAV: 11 -0.112453040971E+03 -0.42215E-05 -0.31392E-07 216 0.218E-03
104 F= -.11245304E+03 E0= -.11245255E+03 d E =-.422883E-02 mag= 1.9047
curvature: -1.87 expect dE=-0.129E-01 dE for cont linesearch -0.174E-03
ZBRENT: extrapolating
opt : 0.5995 next Energy= -112.453229 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112453012856E+03 0.23893E-04 -0.12007E-01 224 0.135E+00 0.826E-02
DAV: 2 -0.112453184904E+03 -0.17205E-03 -0.26557E-03 228 0.174E-01 0.698E-02
DAV: 3 -0.112453175122E+03 0.97812E-05 -0.12148E-04 236 0.452E-02 0.439E-02
DAV: 4 -0.112453202300E+03 -0.27177E-04 -0.35825E-05 224 0.251E-02 0.314E-02
DAV: 5 -0.112453223060E+03 -0.20760E-04 -0.67002E-05 236 0.306E-02 0.713E-02
DAV: 6 -0.112453204448E+03 0.18612E-04 -0.37940E-05 224 0.227E-02 0.804E-03
DAV: 7 -0.112453233066E+03 -0.28618E-04 -0.40284E-06 180 0.884E-03 0.504E-03
DAV: 8 -0.112453239952E+03 -0.68863E-05 -0.21198E-06 188 0.607E-03
105 F= -.11245324E+03 E0= -.11245272E+03 d E =-.442781E-02 mag= 1.9045
curvature: -2.02 expect dE=-0.202E-01 dE for cont linesearch -0.879E-07
trial: gam= 0.69083 g(F)= 0.999E-02 g(S)= 0.000E+00 ort = 0.658E-04 (trialstep = 0.215E+00)
search vector abs. value= 0.576E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112454560886E+03 -0.13278E-02 -0.25196E-01 232 0.197E+00 0.138E-01
DAV: 2 -0.112454838779E+03 -0.27789E-03 -0.62693E-03 236 0.276E-01 0.124E-01
DAV: 3 -0.112454833138E+03 0.56407E-05 -0.37568E-04 236 0.783E-02 0.619E-02
DAV: 4 -0.112454880605E+03 -0.47467E-04 -0.10584E-04 248 0.408E-02 0.533E-02
DAV: 5 -0.112454903504E+03 -0.22900E-04 -0.14342E-04 236 0.444E-02 0.110E-01
DAV: 6 -0.112454877465E+03 0.26039E-04 -0.90232E-05 232 0.368E-02 0.106E-02
DAV: 7 -0.112454950017E+03 -0.72553E-04 -0.13292E-05 200 0.146E-02 0.843E-03
DAV: 8 -0.112454968092E+03 -0.18075E-04 -0.31767E-06 196 0.755E-03 0.485E-03
DAV: 9 -0.112454984216E+03 -0.16123E-04 -0.93560E-07 208 0.408E-03 0.266E-03
DAV: 10 -0.112454997157E+03 -0.12941E-04 -0.51491E-07 200 0.285E-03 0.125E-03
DAV: 11 -0.112455000824E+03 -0.36669E-05 -0.16435E-07 232 0.153E-03
106 F= -.11245500E+03 E0= -.11245444E+03 d E =-.176087E-02 mag= 1.9045
trial-energy change: -0.001761 1 .order -0.001769 -0.002158 -0.001380
step: 0.5966(harm= 0.5966) dis= 0.01031 next Energy= -112.456234 (dE=-0.299E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112454791439E+03 0.20572E-03 -0.79314E-01 216 0.349E+00 0.247E-01
DAV: 2 -0.112455692463E+03 -0.90102E-03 -0.19906E-02 236 0.491E-01 0.228E-01
DAV: 3 -0.112455703968E+03 -0.11506E-04 -0.12358E-03 236 0.141E-01 0.111E-01
DAV: 4 -0.112455872758E+03 -0.16879E-03 -0.33931E-04 248 0.735E-02 0.957E-02
DAV: 5 -0.112455937847E+03 -0.65089E-04 -0.45493E-04 236 0.796E-02 0.196E-01
DAV: 6 -0.112455846887E+03 0.90960E-04 -0.28483E-04 232 0.654E-02 0.189E-02
DAV: 7 -0.112456060300E+03 -0.21341E-03 -0.41642E-05 224 0.264E-02 0.147E-02
DAV: 8 -0.112456103020E+03 -0.42720E-04 -0.99946E-06 180 0.133E-02 0.809E-03
DAV: 9 -0.112456138430E+03 -0.35409E-04 -0.28320E-06 208 0.715E-03 0.473E-03
DAV: 10 -0.112456166256E+03 -0.27827E-04 -0.15099E-06 200 0.497E-03 0.225E-03
DAV: 11 -0.112456173767E+03 -0.75101E-05 -0.47179E-07 232 0.262E-03
107 F= -.11245617E+03 E0= -.11245556E+03 d E =-.293381E-02 mag= 1.9046
curvature: -1.71 expect dE=-0.140E-01 dE for cont linesearch -0.190E-06
trial: gam= 0.83001 g(F)= 0.815E-02 g(S)= 0.000E+00 ort =-0.799E-04 (trialstep = 0.291E+00)
search vector abs. value= 0.477E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112457538396E+03 -0.13721E-02 -0.33502E-01 220 0.227E+00 0.157E-01
DAV: 2 -0.112457538203E+03 0.19374E-06 -0.78700E-03 240 0.309E-01 0.149E-01
DAV: 3 -0.112457916138E+03 -0.37794E-03 -0.51523E-04 236 0.858E-02 0.655E-02
DAV: 4 -0.112458030130E+03 -0.11399E-03 -0.17432E-04 252 0.555E-02 0.795E-02
DAV: 5 -0.112457977591E+03 0.52539E-04 -0.18799E-04 244 0.508E-02 0.102E-01
DAV: 6 -0.112458035532E+03 -0.57941E-04 -0.89713E-05 244 0.358E-02 0.120E-02
DAV: 7 -0.112458091888E+03 -0.56356E-04 -0.16466E-05 232 0.147E-02 0.109E-02
DAV: 8 -0.112458110143E+03 -0.18255E-04 -0.33560E-06 208 0.703E-03 0.727E-03
DAV: 9 -0.112458125023E+03 -0.14881E-04 -0.11097E-06 208 0.413E-03 0.501E-03
DAV: 10 -0.112458147514E+03 -0.22491E-04 -0.95544E-07 208 0.382E-03 0.226E-03
DAV: 11 -0.112458154444E+03 -0.69294E-05 -0.48619E-07 200 0.226E-03
108 F= -.11245815E+03 E0= -.11245749E+03 d E =-.198068E-02 mag= 1.9035
trial-energy change: -0.001981 1 .order -0.001940 -0.002355 -0.001525
step: 0.6215(harm= 0.8267) dis= 0.00921 next Energy= -112.459077 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112458604265E+03 -0.45675E-03 -0.42982E-01 224 0.257E+00 0.177E-01
DAV: 2 -0.112458645737E+03 -0.41472E-04 -0.10087E-02 248 0.350E-01 0.167E-01
DAV: 3 -0.112459086088E+03 -0.44035E-03 -0.65260E-04 240 0.968E-02 0.742E-02
DAV: 4 -0.112459216221E+03 -0.13013E-03 -0.22247E-04 252 0.627E-02 0.904E-02
DAV: 5 -0.112459160569E+03 0.55651E-04 -0.23875E-04 240 0.573E-02 0.116E-01
DAV: 6 -0.112459214640E+03 -0.54071E-04 -0.11467E-04 240 0.407E-02 0.137E-02
DAV: 7 -0.112459283118E+03 -0.68477E-04 -0.21536E-05 232 0.168E-02 0.125E-02
DAV: 8 -0.112459303158E+03 -0.20041E-04 -0.43408E-06 208 0.804E-03 0.822E-03
DAV: 9 -0.112459318026E+03 -0.14868E-04 -0.13671E-06 216 0.456E-03 0.576E-03
DAV: 10 -0.112459342153E+03 -0.24127E-04 -0.11726E-06 192 0.432E-03 0.257E-03
DAV: 11 -0.112459349903E+03 -0.77503E-05 -0.64854E-07 208 0.267E-03
109 F= -.11245935E+03 E0= -.11245863E+03 d E =-.317614E-02 mag= 1.9020
curvature: -2.08 expect dE=-0.120E-01 dE for cont linesearch -0.171E-03
ZBRENT: increasing intervall
opt : 1.2817 next Energy= -112.458510 (dE=-0.234E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112455497934E+03 0.38442E-02 -0.17176E+00 208 0.513E+00 0.356E-01
DAV: 2 -0.112456078945E+03 -0.58101E-03 -0.40658E-02 248 0.703E-01 0.333E-01
DAV: 3 -0.112457670865E+03 -0.15919E-02 -0.26044E-03 224 0.195E-01 0.150E-01
DAV: 4 -0.112458068597E+03 -0.39773E-03 -0.96436E-04 252 0.129E-01 0.200E-01
DAV: 5 -0.112457897248E+03 0.17135E-03 -0.93134E-04 240 0.113E-01 0.213E-01
DAV: 6 -0.112458102589E+03 -0.20534E-03 -0.40799E-04 240 0.784E-02 0.300E-02
DAV: 7 -0.112458294347E+03 -0.19176E-03 -0.88246E-05 264 0.332E-02 0.259E-02
DAV: 8 -0.112458351251E+03 -0.56904E-04 -0.14778E-05 200 0.145E-02 0.167E-02
DAV: 9 -0.112458387995E+03 -0.36745E-04 -0.54277E-06 208 0.851E-03 0.119E-02
DAV: 10 -0.112458448957E+03 -0.60962E-04 -0.46992E-06 200 0.874E-03 0.468E-03
DAV: 11 -0.112458470219E+03 -0.21262E-04 -0.25141E-06 200 0.512E-03 0.405E-03
DAV: 12 -0.112458478462E+03 -0.82430E-05 -0.96370E-07 224 0.332E-03
110 F= -.11245848E+03 E0= -.11245768E+03 d E =-.230470E-02 mag= 1.8991
curvature: 10.22 expect dE= 0.243E+00 dE for cont linesearch 0.444E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8215 next Energy= -112.459548 (dE=-0.337E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112458055951E+03 0.41427E-03 -0.83501E-01 212 0.358E+00 0.242E-01
DAV: 2 -0.112458612405E+03 -0.55645E-03 -0.19283E-02 232 0.484E-01 0.219E-01
DAV: 3 -0.112459146491E+03 -0.53409E-03 -0.11946E-03 220 0.131E-01 0.100E-01
DAV: 4 -0.112459312208E+03 -0.16572E-03 -0.35048E-04 256 0.811E-02 0.105E-01
DAV: 5 -0.112459368358E+03 -0.56150E-04 -0.45961E-04 248 0.790E-02 0.183E-01
DAV: 6 -0.112459324974E+03 0.43384E-04 -0.25485E-04 232 0.589E-02 0.184E-02
DAV: 7 -0.112459489813E+03 -0.16484E-03 -0.41371E-05 240 0.245E-02 0.178E-02
DAV: 8 -0.112459511886E+03 -0.22073E-04 -0.85557E-06 192 0.110E-02 0.115E-02
DAV: 9 -0.112459529876E+03 -0.17990E-04 -0.25781E-06 200 0.632E-03 0.808E-03
DAV: 10 -0.112459560898E+03 -0.31022E-04 -0.22018E-06 200 0.601E-03 0.362E-03
DAV: 11 -0.112459566325E+03 -0.54276E-05 -0.12182E-06 224 0.399E-03
111 F= -.11245957E+03 E0= -.11245884E+03 d E =-.339256E-02 mag= 1.9001
curvature: -0.46 expect dE=-0.410E-02 dE for cont linesearch -0.128E-07
trial: gam= 1.05203 g(F)= 0.900E-02 g(S)= 0.000E+00 ort = 0.366E-04 (trialstep = 0.306E+00)
search vector abs. value= 0.619E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112461222975E+03 -0.16621E-02 -0.41105E-01 216 0.253E+00 0.193E-01
DAV: 2 -0.112460650903E+03 0.57207E-03 -0.10299E-02 252 0.352E-01 0.258E-01
DAV: 3 -0.112461457785E+03 -0.80688E-03 -0.94454E-04 232 0.114E-01 0.980E-02
DAV: 4 -0.112461781107E+03 -0.32332E-03 -0.36852E-04 252 0.766E-02 0.123E-01
DAV: 5 -0.112461716352E+03 0.64755E-04 -0.31162E-04 240 0.657E-02 0.111E-01
DAV: 6 -0.112461818688E+03 -0.10234E-03 -0.11286E-04 240 0.401E-02 0.159E-02
DAV: 7 -0.112461893055E+03 -0.74367E-04 -0.26012E-05 256 0.183E-02 0.135E-02
DAV: 8 -0.112461911874E+03 -0.18819E-04 -0.53054E-06 176 0.820E-03 0.945E-03
DAV: 9 -0.112461922594E+03 -0.10720E-04 -0.15114E-06 216 0.488E-03 0.626E-03
DAV: 10 -0.112461943246E+03 -0.20652E-04 -0.13107E-06 200 0.461E-03 0.275E-03
DAV: 11 -0.112461949295E+03 -0.60490E-05 -0.76816E-07 200 0.335E-03
112 F= -.11246195E+03 E0= -.11246116E+03 d E =-.238297E-02 mag= 1.8987
trial-energy change: -0.002383 1 .order -0.002378 -0.002769 -0.001986
step: 1.0842(harm= 1.0842) dis= 0.02008 next Energy= -112.464465 (dE=-0.490E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112459711529E+03 0.22317E-02 -0.26469E+00 208 0.641E+00 0.501E-01
DAV: 2 -0.112457547201E+03 0.21643E-02 -0.67419E-02 248 0.903E-01 0.679E-01
DAV: 3 -0.112461916864E+03 -0.43697E-02 -0.63376E-03 224 0.295E-01 0.286E-01
DAV: 4 -0.112463467125E+03 -0.15503E-02 -0.32992E-03 244 0.218E-01 0.427E-01
DAV: 5 -0.112462883823E+03 0.58330E-03 -0.20974E-03 240 0.169E-01 0.223E-01
DAV: 6 -0.112463702959E+03 -0.81914E-03 -0.64084E-04 224 0.962E-02 0.399E-02
DAV: 7 -0.112464012116E+03 -0.30916E-03 -0.15597E-04 248 0.429E-02 0.358E-02
DAV: 8 -0.112464104824E+03 -0.92708E-04 -0.35273E-05 224 0.198E-02 0.261E-02
DAV: 9 -0.112464155813E+03 -0.50989E-04 -0.10605E-05 216 0.117E-02 0.186E-02
DAV: 10 -0.112464264077E+03 -0.10826E-03 -0.11591E-05 208 0.131E-02 0.772E-03
DAV: 11 -0.112464302517E+03 -0.38440E-04 -0.64998E-06 200 0.939E-03 0.665E-03
DAV: 12 -0.112464317337E+03 -0.14821E-04 -0.29909E-06 216 0.604E-03 0.333E-03
DAV: 13 -0.112464331039E+03 -0.13702E-04 -0.57555E-07 208 0.311E-03 0.194E-03
DAV: 14 -0.112464362326E+03 -0.31286E-04 -0.56583E-07 192 0.328E-03 0.125E-03
DAV: 15 -0.112464381630E+03 -0.19304E-04 -0.29276E-07 208 0.175E-03 0.723E-04
DAV: 16 -0.112464393858E+03 -0.12229E-04 -0.16975E-07 224 0.127E-03 0.463E-04
DAV: 17 -0.112464412794E+03 -0.18936E-04 -0.34438E-07 200 0.154E-03 0.541E-04
DAV: 18 -0.112464424352E+03 -0.11558E-04 -0.20145E-07 224 0.120E-03 0.421E-04
DAV: 19 -0.112464430195E+03 -0.58422E-05 -0.12051E-07 216 0.109E-03
113 F= -.11246443E+03 E0= -.11246358E+03 d E =-.486387E-02 mag= 1.8934
curvature: -3.71 expect dE=-0.951E-01 dE for cont linesearch -0.159E-05
trial: gam= 2.86045 g(F)= 0.256E-01 g(S)= 0.000E+00 ort =-0.163E-03 (trialstep = 0.538E-01)
search vector abs. value= 0.531E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112465524377E+03 -0.11000E-02 -0.11118E-01 240 0.131E+00 0.852E-02
DAV: 2 -0.112465592026E+03 -0.67649E-04 -0.25554E-03 240 0.171E-01 0.606E-02
DAV: 3 -0.112465672218E+03 -0.80193E-04 -0.12129E-04 232 0.442E-02 0.347E-02
DAV: 4 -0.112465697099E+03 -0.24881E-04 -0.47987E-05 248 0.325E-02 0.309E-02
DAV: 5 -0.112465687538E+03 0.95611E-05 -0.49517E-05 244 0.252E-02
114 F= -.11246569E+03 E0= -.11246523E+03 d E =-.125734E-02 mag= 1.8929
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001257 1 .order -0.001299 -0.001354 -0.001244
step: 0.2154(harm= 0.6644) dis= 0.01116 next Energy= -112.472784 (dE=-0.835E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112467083663E+03 -0.13866E-02 -0.99835E-01 236 0.393E+00 0.256E-01
DAV: 2 -0.112467942044E+03 -0.85838E-03 -0.22944E-02 248 0.513E-01 0.170E-01
DAV: 3 -0.112468557021E+03 -0.61498E-03 -0.98523E-04 240 0.128E-01 0.101E-01
DAV: 4 -0.112468702129E+03 -0.14511E-03 -0.60516E-04 252 0.110E-01 0.165E-01
DAV: 5 -0.112468688159E+03 0.13970E-04 -0.23481E-04 240 0.588E-02 0.427E-02
DAV: 6 -0.112468806590E+03 -0.11843E-03 -0.72783E-05 228 0.346E-02 0.176E-02
DAV: 7 -0.112468884242E+03 -0.77652E-04 -0.34639E-05 232 0.223E-02 0.306E-02
DAV: 8 -0.112468906498E+03 -0.22256E-04 -0.86924E-06 184 0.112E-02 0.133E-02
DAV: 9 -0.112468931151E+03 -0.24652E-04 -0.33689E-06 200 0.713E-03 0.915E-03
DAV: 10 -0.112468971761E+03 -0.40610E-04 -0.38118E-06 192 0.783E-03 0.573E-03
DAV: 11 -0.112468989293E+03 -0.17532E-04 -0.18086E-06 200 0.523E-03 0.616E-03
DAV: 12 -0.112468996662E+03 -0.73694E-05 -0.13714E-06 208 0.430E-03
115 F= -.11246900E+03 E0= -.11246812E+03 d E =-.456647E-02 mag= 1.8913
curvature: -3.22 expect dE=-0.460E-01 dE for cont linesearch -0.187E-02
ZBRENT: increasing intervall
opt : 0.5384 next Energy= -112.472890 (dE=-0.846E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112465041756E+03 0.39475E-02 -0.39996E+00 208 0.786E+00 0.509E-01
DAV: 2 -0.112469151448E+03 -0.41097E-02 -0.92575E-02 248 0.103E+00 0.349E-01
DAV: 3 -0.112471451231E+03 -0.22998E-02 -0.39840E-03 236 0.257E-01 0.207E-01
DAV: 4 -0.112471860127E+03 -0.40890E-03 -0.21929E-03 252 0.213E-01 0.282E-01
DAV: 5 -0.112471810598E+03 0.49528E-04 -0.11056E-03 240 0.125E-01 0.135E-01
DAV: 6 -0.112472261862E+03 -0.45126E-03 -0.37441E-04 236 0.807E-02 0.400E-02
DAV: 7 -0.112472427575E+03 -0.16571E-03 -0.19405E-04 248 0.481E-02 0.712E-02
DAV: 8 -0.112472472680E+03 -0.45105E-04 -0.46191E-05 224 0.252E-02 0.318E-02
DAV: 9 -0.112472530106E+03 -0.57426E-04 -0.14687E-05 200 0.147E-02 0.223E-02
DAV: 10 -0.112472630711E+03 -0.10061E-03 -0.21057E-05 200 0.165E-02 0.152E-02
DAV: 11 -0.112472691907E+03 -0.61196E-04 -0.92365E-06 208 0.132E-02 0.151E-02
DAV: 12 -0.112472717132E+03 -0.25225E-04 -0.82038E-06 208 0.106E-02 0.452E-03
DAV: 13 -0.112472731003E+03 -0.13871E-04 -0.13636E-06 200 0.490E-03 0.295E-03
DAV: 14 -0.112472755837E+03 -0.24834E-04 -0.67277E-07 184 0.425E-03 0.167E-03
DAV: 15 -0.112472780999E+03 -0.25162E-04 -0.54626E-07 208 0.260E-03 0.980E-04
DAV: 16 -0.112472793139E+03 -0.12140E-04 -0.19890E-07 224 0.155E-03 0.704E-04
DAV: 17 -0.112472811349E+03 -0.18210E-04 -0.41418E-07 200 0.200E-03 0.660E-04
DAV: 18 -0.112472828028E+03 -0.16679E-04 -0.39023E-07 208 0.190E-03 0.602E-04
DAV: 19 -0.112472833927E+03 -0.58985E-05 -0.21039E-07 224 0.146E-03
116 F= -.11247283E+03 E0= -.11247194E+03 d E =-.840373E-02 mag= 1.8879
curvature: -6.69 expect dE=-0.660E-01 dE for cont linesearch -0.480E-03
ZBRENT: increasing intervall
opt : 1.1845 next Energy= -112.469453 (dE=-0.502E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112437948348E+03 0.34880E-01 -0.15975E+01 208 0.157E+01 0.102E+00
DAV: 2 -0.112459625097E+03 -0.21677E-01 -0.38017E-01 252 0.208E+00 0.657E-01
DAV: 3 -0.112466230132E+03 -0.66050E-02 -0.14184E-02 232 0.498E-01 0.422E-01
DAV: 4 -0.112467416631E+03 -0.11865E-02 -0.14393E-02 260 0.515E-01 0.109E+00
DAV: 5 -0.112464422069E+03 0.29946E-02 -0.39161E-03 240 0.245E-01 0.484E-01
DAV: 6 -0.112465679234E+03 -0.12572E-02 -0.21125E-03 248 0.180E-01 0.111E-01
DAV: 7 -0.112468604869E+03 -0.29256E-02 -0.93631E-04 240 0.114E-01 0.138E-01
DAV: 8 -0.112468913636E+03 -0.30877E-03 -0.19439E-04 256 0.437E-02 0.677E-02
DAV: 9 -0.112469128370E+03 -0.21473E-03 -0.55200E-05 224 0.253E-02 0.578E-02
DAV: 10 -0.112469318034E+03 -0.18966E-03 -0.64293E-05 224 0.256E-02 0.581E-02
DAV: 11 -0.112469522092E+03 -0.20406E-03 -0.51984E-05 220 0.298E-02 0.419E-02
DAV: 12 -0.112469619439E+03 -0.97347E-04 -0.19526E-05 216 0.177E-02 0.965E-03
DAV: 13 -0.112469680732E+03 -0.61293E-04 -0.58103E-06 184 0.108E-02 0.105E-02
DAV: 14 -0.112469735588E+03 -0.54856E-04 -0.28388E-06 176 0.752E-03 0.505E-03
DAV: 15 -0.112469775160E+03 -0.39571E-04 -0.10554E-06 200 0.374E-03 0.216E-03
DAV: 16 -0.112469811784E+03 -0.36624E-04 -0.97463E-07 192 0.334E-03 0.105E-03
DAV: 17 -0.112469853142E+03 -0.41358E-04 -0.83495E-07 200 0.302E-03 0.113E-03
DAV: 18 -0.112469884756E+03 -0.31615E-04 -0.10214E-06 208 0.325E-03 0.917E-04
DAV: 19 -0.112469900260E+03 -0.15504E-04 -0.55453E-07 216 0.227E-03 0.486E-04
DAV: 20 -0.112469909684E+03 -0.94239E-05 -0.27236E-07 208 0.129E-03
117 F= -.11246991E+03 E0= -.11246901E+03 d E =-.547949E-02 mag= 1.8824
curvature: 47.12 expect dE= 0.198E+01 dE for cont linesearch 0.202E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7260 next Energy= -112.473413 (dE=-0.898E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112457682108E+03 0.12218E-01 -0.80554E+00 208 0.112E+01 0.719E-01
DAV: 2 -0.112468593177E+03 -0.10911E-01 -0.18593E-01 232 0.145E+00 0.455E-01
DAV: 3 -0.112471096756E+03 -0.25036E-02 -0.68994E-03 228 0.345E-01 0.282E-01
DAV: 4 -0.112471406789E+03 -0.31003E-03 -0.42974E-03 244 0.307E-01 0.255E-01
DAV: 5 -0.112472117487E+03 -0.71070E-03 -0.23325E-03 232 0.179E-01 0.273E-01
DAV: 6 -0.112472520417E+03 -0.40293E-03 -0.97994E-04 224 0.118E-01 0.629E-02
DAV: 7 -0.112472787303E+03 -0.26689E-03 -0.44881E-04 264 0.745E-02 0.106E-01
DAV: 8 -0.112472833502E+03 -0.46199E-04 -0.98755E-05 248 0.369E-02 0.456E-02
DAV: 9 -0.112472926018E+03 -0.92515E-04 -0.35795E-05 212 0.231E-02 0.364E-02
DAV: 10 -0.112473098342E+03 -0.17232E-03 -0.50115E-05 196 0.248E-02 0.218E-02
DAV: 11 -0.112473185825E+03 -0.87483E-04 -0.31731E-05 232 0.224E-02 0.161E-02
DAV: 12 -0.112473219799E+03 -0.33974E-04 -0.11686E-05 208 0.122E-02 0.620E-03
DAV: 13 -0.112473254273E+03 -0.34474E-04 -0.20892E-06 184 0.552E-03 0.446E-03
DAV: 14 -0.112473296248E+03 -0.41976E-04 -0.11531E-06 184 0.520E-03 0.140E-03
DAV: 15 -0.112473325050E+03 -0.28801E-04 -0.82605E-07 216 0.341E-03 0.110E-03
DAV: 16 -0.112473343069E+03 -0.18019E-04 -0.26540E-07 200 0.189E-03 0.833E-04
DAV: 17 -0.112473369044E+03 -0.25975E-04 -0.51884E-07 216 0.209E-03 0.735E-04
DAV: 18 -0.112473388498E+03 -0.19455E-04 -0.42390E-07 200 0.213E-03 0.553E-04
DAV: 19 -0.112473395648E+03 -0.71495E-05 -0.25815E-07 232 0.169E-03
118 F= -.11247340E+03 E0= -.11247249E+03 d E =-.896545E-02 mag= 1.8856
curvature: -1.35 expect dE=-0.188E-01 dE for cont linesearch -0.114E-07
trial: gam= 0.49151 g(F)= 0.139E-01 g(S)= 0.000E+00 ort =-0.670E-04 (trialstep = 0.188E+00)
search vector abs. value= 0.142E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112474730445E+03 -0.13419E-02 -0.40065E-01 256 0.246E+00 0.186E-01
DAV: 2 -0.112475112543E+03 -0.38210E-03 -0.10240E-02 244 0.358E-01 0.209E-01
DAV: 3 -0.112475161895E+03 -0.49352E-04 -0.75821E-04 244 0.109E-01 0.799E-02
DAV: 4 -0.112475256605E+03 -0.94710E-04 -0.25354E-04 248 0.678E-02 0.955E-02
DAV: 5 -0.112475305060E+03 -0.48455E-04 -0.30934E-04 236 0.667E-02 0.157E-01
DAV: 6 -0.112475233672E+03 0.71388E-04 -0.16823E-04 232 0.506E-02 0.145E-02
DAV: 7 -0.112475371825E+03 -0.13815E-03 -0.28527E-05 208 0.207E-02 0.131E-02
DAV: 8 -0.112475390416E+03 -0.18590E-04 -0.62283E-06 208 0.987E-03 0.104E-02
DAV: 9 -0.112475403555E+03 -0.13139E-04 -0.17675E-06 184 0.616E-03 0.616E-03
DAV: 10 -0.112475432761E+03 -0.29206E-04 -0.21028E-06 200 0.564E-03 0.341E-03
DAV: 11 -0.112475437976E+03 -0.52157E-05 -0.96013E-07 216 0.425E-03
119 F= -.11247544E+03 E0= -.11247451E+03 d E =-.204233E-02 mag= 1.8856
trial-energy change: -0.002042 1 .order -0.002059 -0.002612 -0.001507
step: 0.4451(harm= 0.4451) dis= 0.01117 next Energy= -112.476483 (dE=-0.309E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112475121172E+03 0.31159E-03 -0.74531E-01 208 0.336E+00 0.254E-01
DAV: 2 -0.112475825495E+03 -0.70432E-03 -0.19081E-02 240 0.488E-01 0.290E-01
DAV: 3 -0.112475935139E+03 -0.10964E-03 -0.14312E-03 224 0.149E-01 0.110E-01
DAV: 4 -0.112476114007E+03 -0.17887E-03 -0.47007E-04 248 0.925E-02 0.130E-01
DAV: 5 -0.112476189946E+03 -0.75939E-04 -0.57507E-04 236 0.912E-02 0.217E-01
DAV: 6 -0.112476061183E+03 0.12876E-03 -0.31572E-04 232 0.690E-02 0.208E-02
DAV: 7 -0.112476318542E+03 -0.25736E-03 -0.53787E-05 212 0.283E-02 0.179E-02
DAV: 8 -0.112476350237E+03 -0.31695E-04 -0.10916E-05 192 0.125E-02 0.144E-02
DAV: 9 -0.112476373082E+03 -0.22845E-04 -0.33763E-06 192 0.837E-03 0.872E-03
DAV: 10 -0.112476426569E+03 -0.53487E-04 -0.47661E-06 208 0.827E-03 0.506E-03
DAV: 11 -0.112476436873E+03 -0.10304E-04 -0.21428E-06 208 0.641E-03 0.336E-03
DAV: 12 -0.112476440294E+03 -0.34208E-05 -0.17752E-06 192 0.498E-03
120 F= -.11247644E+03 E0= -.11247547E+03 d E =-.304465E-02 mag= 1.8856
curvature: -2.28 expect dE=-0.219E-01 dE for cont linesearch -0.658E-07
trial: gam= 0.69260 g(F)= 0.960E-02 g(S)= 0.000E+00 ort = 0.640E-04 (trialstep = 0.240E+00)
search vector abs. value= 0.779E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112477964575E+03 -0.15277E-02 -0.32120E-01 216 0.218E+00 0.151E-01
DAV: 2 -0.112478341103E+03 -0.37653E-03 -0.76176E-03 240 0.296E-01 0.185E-01
DAV: 3 -0.112478369925E+03 -0.28822E-04 -0.52757E-04 228 0.891E-02 0.687E-02
DAV: 4 -0.112478421767E+03 -0.51841E-04 -0.15798E-04 252 0.562E-02 0.852E-02
DAV: 5 -0.112478497772E+03 -0.76005E-04 -0.25371E-04 240 0.594E-02 0.132E-01
DAV: 6 -0.112478403567E+03 0.94205E-04 -0.10949E-04 228 0.404E-02 0.169E-02
DAV: 7 -0.112478509283E+03 -0.10572E-03 -0.19279E-05 188 0.173E-02 0.992E-03
DAV: 8 -0.112478529307E+03 -0.20024E-04 -0.49404E-06 200 0.824E-03 0.758E-03
DAV: 9 -0.112478537940E+03 -0.86334E-05 -0.11298E-06 180 0.492E-03
121 F= -.11247854E+03 E0= -.11247758E+03 d E =-.209765E-02 mag= 1.8854
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002098 1 .order -0.002086 -0.002311 -0.001862
step: 0.9586(harm= 1.2331) dis= 0.01792 next Energy= -112.482386 (dE=-0.595E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112477041543E+03 0.14878E-02 -0.28905E+00 208 0.653E+00 0.454E-01
DAV: 2 -0.112480779756E+03 -0.37382E-02 -0.69566E-02 236 0.894E-01 0.582E-01
DAV: 3 -0.112480901530E+03 -0.12177E-03 -0.49861E-03 228 0.272E-01 0.210E-01
DAV: 4 -0.112481517734E+03 -0.61620E-03 -0.13452E-03 264 0.165E-01 0.234E-01
DAV: 5 -0.112481965121E+03 -0.44739E-03 -0.21904E-03 236 0.175E-01 0.405E-01
DAV: 6 -0.112481116726E+03 0.84840E-03 -0.96957E-04 236 0.118E-01 0.616E-02
DAV: 7 -0.112481945437E+03 -0.82871E-03 -0.16808E-04 232 0.515E-02 0.297E-02
DAV: 8 -0.112482040978E+03 -0.95541E-04 -0.46549E-05 252 0.237E-02 0.197E-02
DAV: 9 -0.112482072780E+03 -0.31802E-04 -0.93437E-06 188 0.141E-02 0.143E-02
DAV: 10 -0.112482120320E+03 -0.47540E-04 -0.74865E-06 192 0.101E-02 0.103E-02
DAV: 11 -0.112482166469E+03 -0.46149E-04 -0.49534E-06 192 0.109E-02 0.752E-03
DAV: 12 -0.112482181408E+03 -0.14939E-04 -0.49380E-06 208 0.778E-03 0.366E-03
DAV: 13 -0.112482188989E+03 -0.75810E-05 -0.68800E-07 224 0.353E-03
122 F= -.11248219E+03 E0= -.11248119E+03 d E =-.574869E-02 mag= 1.8846
curvature: -4.60 expect dE=-0.327E-01 dE for cont linesearch -0.339E-03
ZBRENT: extrapolating
opt : 1.2789 next Energy= -112.482573 (dE=-0.613E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112481553578E+03 0.62783E-03 -0.57409E-01 224 0.291E+00 0.204E-01
DAV: 2 -0.112482203694E+03 -0.65012E-03 -0.13742E-02 232 0.399E-01 0.261E-01
DAV: 3 -0.112482274736E+03 -0.71042E-04 -0.99651E-04 224 0.122E-01 0.928E-02
DAV: 4 -0.112482392010E+03 -0.11727E-03 -0.29644E-04 248 0.764E-02 0.118E-01
DAV: 5 -0.112482484863E+03 -0.92853E-04 -0.46032E-04 236 0.797E-02 0.177E-01
DAV: 6 -0.112482326449E+03 0.15841E-03 -0.19347E-04 236 0.536E-02 0.239E-02
DAV: 7 -0.112482505686E+03 -0.17924E-03 -0.35129E-05 220 0.231E-02 0.133E-02
DAV: 8 -0.112482535296E+03 -0.29610E-04 -0.86484E-06 188 0.105E-02 0.100E-02
DAV: 9 -0.112482547612E+03 -0.12316E-04 -0.20594E-06 188 0.622E-03 0.677E-03
DAV: 10 -0.112482568685E+03 -0.21074E-04 -0.19958E-06 184 0.528E-03 0.384E-03
DAV: 11 -0.112482584537E+03 -0.15851E-04 -0.12620E-06 200 0.496E-03 0.274E-03
DAV: 12 -0.112482588630E+03 -0.40937E-05 -0.81127E-07 224 0.310E-03
123 F= -.11248259E+03 E0= -.11248160E+03 d E =-.614834E-02 mag= 1.8842
curvature: -5.21 expect dE=-0.609E-01 dE for cont linesearch -0.186E-06
trial: gam= 1.24637 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.528E-04 (trialstep = 0.263E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112483484141E+03 -0.89960E-03 -0.72903E-01 216 0.329E+00 0.276E-01
DAV: 2 -0.112482815725E+03 0.66842E-03 -0.19383E-02 248 0.491E-01 0.424E-01
DAV: 3 -0.112483868647E+03 -0.10529E-02 -0.21302E-03 224 0.170E-01 0.153E-01
DAV: 4 -0.112484460559E+03 -0.59191E-03 -0.11025E-03 244 0.121E-01 0.250E-01
DAV: 5 -0.112484171882E+03 0.28868E-03 -0.63347E-04 240 0.934E-02 0.115E-01
DAV: 6 -0.112484492241E+03 -0.32036E-03 -0.18569E-04 228 0.527E-02 0.241E-02
DAV: 7 -0.112484568649E+03 -0.76408E-04 -0.33297E-05 232 0.211E-02 0.139E-02
DAV: 8 -0.112484596104E+03 -0.27455E-04 -0.81733E-06 192 0.981E-03 0.100E-02
DAV: 9 -0.112484607184E+03 -0.11079E-04 -0.20016E-06 208 0.547E-03 0.783E-03
DAV: 10 -0.112484633822E+03 -0.26639E-04 -0.28421E-06 200 0.655E-03 0.369E-03
DAV: 11 -0.112484646916E+03 -0.13094E-04 -0.16097E-06 208 0.462E-03 0.297E-03
DAV: 12 -0.112484649845E+03 -0.29282E-05 -0.92950E-07 200 0.315E-03
124 F= -.11248465E+03 E0= -.11248363E+03 d E =-.206121E-02 mag= 1.8823
trial-energy change: -0.002061 1 .order -0.002075 -0.003059 -0.001091
step: 0.4086(harm= 0.4086) dis= 0.00894 next Energy= -112.484966 (dE=-0.238E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112484580394E+03 0.66523E-04 -0.22389E-01 216 0.182E+00 0.151E-01
DAV: 2 -0.112484343030E+03 0.23736E-03 -0.59028E-03 244 0.271E-01 0.234E-01
DAV: 3 -0.112484674597E+03 -0.33157E-03 -0.63926E-04 232 0.935E-02 0.797E-02
DAV: 4 -0.112484863187E+03 -0.18859E-03 -0.29739E-04 244 0.640E-02 0.124E-01
DAV: 5 -0.112484787308E+03 0.75880E-04 -0.18842E-04 240 0.515E-02 0.716E-02
DAV: 6 -0.112484875426E+03 -0.88118E-04 -0.59085E-05 232 0.300E-02 0.132E-02
DAV: 7 -0.112484908849E+03 -0.33424E-04 -0.10247E-05 192 0.123E-02 0.747E-03
DAV: 8 -0.112484921350E+03 -0.12501E-04 -0.33562E-06 180 0.643E-03 0.574E-03
DAV: 9 -0.112484927381E+03 -0.60312E-05 -0.80020E-07 200 0.345E-03
125 F= -.11248493E+03 E0= -.11248390E+03 d E =-.233875E-02 mag= 1.8811
curvature: -2.33 expect dE=-0.147E-01 dE for cont linesearch -0.298E-06
trial: gam= 0.53127 g(F)= 0.632E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.292E+00)
search vector abs. value= 0.436E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112485855488E+03 -0.93414E-03 -0.34653E-01 224 0.231E+00 0.248E-01
DAV: 2 -0.112484558904E+03 0.12966E-02 -0.11386E-02 248 0.397E-01 0.462E-01
DAV: 3 -0.112485495232E+03 -0.93633E-03 -0.20532E-03 236 0.164E-01 0.171E-01
DAV: 4 -0.112486022926E+03 -0.52769E-03 -0.10542E-03 240 0.106E-01 0.196E-01
DAV: 5 -0.112486086620E+03 -0.63693E-04 -0.32599E-04 232 0.687E-02 0.631E-02
DAV: 6 -0.112486222301E+03 -0.13568E-03 -0.85795E-05 224 0.365E-02 0.186E-02
DAV: 7 -0.112486262841E+03 -0.40540E-04 -0.13646E-05 216 0.140E-02 0.894E-03
DAV: 8 -0.112486296495E+03 -0.33654E-04 -0.36676E-06 180 0.725E-03 0.490E-03
DAV: 9 -0.112486311759E+03 -0.15264E-04 -0.74222E-07 200 0.363E-03 0.262E-03
DAV: 10 -0.112486325550E+03 -0.13791E-04 -0.43181E-07 192 0.280E-03 0.103E-03
DAV: 11 -0.112486334738E+03 -0.91879E-05 -0.24272E-07 216 0.165E-03
126 F= -.11248633E+03 E0= -.11248530E+03 d E =-.140736E-02 mag= 1.8800
trial-energy change: -0.001407 1 .order -0.001392 -0.001826 -0.000958
step: 0.6143(harm= 0.6143) dis= 0.00680 next Energy= -112.486848 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112486281999E+03 0.43551E-04 -0.42169E-01 208 0.255E+00 0.273E-01
DAV: 2 -0.112484736158E+03 0.15458E-02 -0.13864E-02 248 0.438E-01 0.510E-01
DAV: 3 -0.112485848988E+03 -0.11128E-02 -0.24894E-03 236 0.180E-01 0.192E-01
DAV: 4 -0.112486474097E+03 -0.62511E-03 -0.13071E-03 244 0.118E-01 0.218E-01
DAV: 5 -0.112486556723E+03 -0.82626E-04 -0.39995E-04 236 0.758E-02 0.692E-02
DAV: 6 -0.112486720203E+03 -0.16348E-03 -0.10459E-04 232 0.402E-02 0.211E-02
DAV: 7 -0.112486767276E+03 -0.47073E-04 -0.16904E-05 216 0.154E-02 0.101E-02
DAV: 8 -0.112486806070E+03 -0.38794E-04 -0.46228E-06 180 0.790E-03 0.572E-03
DAV: 9 -0.112486823516E+03 -0.17446E-04 -0.92224E-07 200 0.401E-03 0.355E-03
DAV: 10 -0.112486841547E+03 -0.18032E-04 -0.60833E-07 188 0.353E-03 0.136E-03
DAV: 11 -0.112486854115E+03 -0.12567E-04 -0.40898E-07 208 0.215E-03 0.115E-03
DAV: 12 -0.112486856858E+03 -0.27434E-05 -0.10648E-07 224 0.107E-03
127 F= -.11248686E+03 E0= -.11248579E+03 d E =-.192948E-02 mag= 1.8790
curvature: -2.14 expect dE=-0.101E-01 dE for cont linesearch -0.183E-06
trial: gam= 0.74119 g(F)= 0.471E-02 g(S)= 0.000E+00 ort =-0.611E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.286E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112487479956E+03 -0.62584E-03 -0.32351E-01 212 0.226E+00 0.145E-01
DAV: 2 -0.112487885430E+03 -0.40547E-03 -0.76948E-03 232 0.307E-01 0.825E-02
DAV: 3 -0.112487966724E+03 -0.81293E-04 -0.27377E-04 236 0.685E-02 0.536E-02
DAV: 4 -0.112488005985E+03 -0.39262E-04 -0.18696E-04 232 0.587E-02 0.662E-02
DAV: 5 -0.112488000978E+03 0.50070E-05 -0.58919E-05 244 0.305E-02
128 F= -.11248800E+03 E0= -.11248688E+03 d E =-.114412E-02 mag= 1.8795
trial-energy change: -0.001144 1 .order -0.001293 -0.001662 -0.000923
step: 0.8017(harm= 0.8017) dis= 0.00764 next Energy= -112.488726 (dE=-0.187E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112487528849E+03 0.47714E-03 -0.50190E-01 232 0.282E+00 0.181E-01
DAV: 2 -0.112488191208E+03 -0.66236E-03 -0.11953E-02 228 0.382E-01 0.105E-01
DAV: 3 -0.112488297701E+03 -0.10649E-03 -0.49326E-04 236 0.935E-02 0.822E-02
DAV: 4 -0.112488344412E+03 -0.46712E-04 -0.20089E-04 236 0.584E-02 0.457E-02
DAV: 5 -0.112488431664E+03 -0.87251E-04 -0.13589E-04 240 0.498E-02 0.540E-02
DAV: 6 -0.112488440275E+03 -0.86110E-05 -0.61658E-05 236 0.311E-02
129 F= -.11248844E+03 E0= -.11248689E+03 d E =-.158342E-02 mag= 1.8804
curvature: -2.46 expect dE=-0.133E-01 dE for cont linesearch -0.366E-05
trial: gam= 1.21351 g(F)= 0.542E-02 g(S)= 0.000E+00 ort =-0.206E-03 (trialstep = 0.271E+00)
search vector abs. value= 0.470E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112489069070E+03 -0.63741E-03 -0.27945E-01 220 0.211E+00 0.147E-01
DAV: 2 -0.112489266842E+03 -0.19777E-03 -0.68359E-03 236 0.291E-01 0.150E-01
DAV: 3 -0.112489475102E+03 -0.20826E-03 -0.48105E-04 236 0.862E-02 0.629E-02
DAV: 4 -0.112489552995E+03 -0.77894E-04 -0.11334E-04 248 0.479E-02 0.606E-02
DAV: 5 -0.112489632984E+03 -0.79989E-04 -0.19347E-04 224 0.510E-02 0.132E-01
DAV: 6 -0.112489558795E+03 0.74189E-04 -0.10627E-04 228 0.383E-02 0.149E-02
DAV: 7 -0.112489687986E+03 -0.12919E-03 -0.18553E-05 224 0.172E-02 0.128E-02
DAV: 8 -0.112489717077E+03 -0.29091E-04 -0.58835E-06 192 0.831E-03 0.795E-03
DAV: 9 -0.112489728330E+03 -0.11253E-04 -0.95725E-07 216 0.414E-03 0.622E-03
DAV: 10 -0.112489769217E+03 -0.40888E-04 -0.21896E-06 168 0.669E-03 0.381E-03
DAV: 11 -0.112489791675E+03 -0.22458E-04 -0.93317E-07 200 0.404E-03 0.314E-03
DAV: 12 -0.112489800646E+03 -0.89707E-05 -0.97835E-07 200 0.400E-03
130 F= -.11248980E+03 E0= -.11248856E+03 d E =-.136037E-02 mag= 1.8814
trial-energy change: -0.001360 1 .order -0.001186 -0.001399 -0.000973
step: 0.8894(harm= 0.8894) dis= 0.01287 next Energy= -112.490738 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112487838071E+03 0.19536E-02 -0.14561E+00 208 0.481E+00 0.336E-01
DAV: 2 -0.112488820003E+03 -0.98193E-03 -0.35396E-02 244 0.661E-01 0.399E-01
DAV: 3 -0.112489853183E+03 -0.10332E-02 -0.26387E-03 236 0.198E-01 0.147E-01
DAV: 4 -0.112490197181E+03 -0.34400E-03 -0.64196E-04 256 0.110E-01 0.151E-01
DAV: 5 -0.112490406916E+03 -0.20974E-03 -0.97599E-04 232 0.118E-01 0.293E-01
DAV: 6 -0.112490005620E+03 0.40130E-03 -0.55443E-04 236 0.858E-02 0.476E-02
DAV: 7 -0.112490569899E+03 -0.56428E-03 -0.11531E-04 240 0.394E-02 0.282E-02
DAV: 8 -0.112490622477E+03 -0.52578E-04 -0.25995E-05 208 0.143E-02 0.222E-02
DAV: 9 -0.112490645149E+03 -0.22672E-04 -0.62097E-06 200 0.101E-02 0.175E-02
DAV: 10 -0.112490734970E+03 -0.89820E-04 -0.22574E-05 200 0.178E-02 0.949E-03
DAV: 11 -0.112490785756E+03 -0.50786E-04 -0.71152E-06 188 0.128E-02 0.757E-03
DAV: 12 -0.112490809963E+03 -0.24208E-04 -0.46082E-06 192 0.824E-03 0.290E-03
DAV: 13 -0.112490823059E+03 -0.13095E-04 -0.89426E-07 232 0.360E-03 0.191E-03
DAV: 14 -0.112490841894E+03 -0.18835E-04 -0.36381E-07 184 0.267E-03 0.125E-03
DAV: 15 -0.112490862264E+03 -0.20370E-04 -0.27602E-07 216 0.171E-03 0.777E-04
DAV: 16 -0.112490874532E+03 -0.12268E-04 -0.10958E-07 216 0.116E-03 0.443E-04
DAV: 17 -0.112490890176E+03 -0.15644E-04 -0.23745E-07 216 0.150E-03 0.550E-04
DAV: 18 -0.112490903343E+03 -0.13168E-04 -0.17426E-07 208 0.113E-03 0.419E-04
DAV: 19 -0.112490909836E+03 -0.64929E-05 -0.13282E-07 216 0.102E-03
131 F= -.11249091E+03 E0= -.11248963E+03 d E =-.246956E-02 mag= 1.8835
curvature: -4.04 expect dE=-0.262E-01 dE for cont linesearch -0.242E-05
trial: gam= 1.10961 g(F)= 0.648E-02 g(S)= 0.000E+00 ort =-0.168E-03 (trialstep = 0.290E+00)
search vector abs. value= 0.640E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112491246703E+03 -0.34336E-03 -0.45138E-01 248 0.268E+00 0.178E-01
DAV: 2 -0.112491622156E+03 -0.37545E-03 -0.10046E-02 232 0.353E-01 0.152E-01
DAV: 3 -0.112491871740E+03 -0.24958E-03 -0.62320E-04 232 0.970E-02 0.924E-02
DAV: 4 -0.112491936606E+03 -0.64867E-04 -0.16880E-04 256 0.560E-02 0.554E-02
DAV: 5 -0.112492063731E+03 -0.12712E-03 -0.27870E-04 240 0.618E-02 0.139E-01
DAV: 6 -0.112491904923E+03 0.15881E-03 -0.13223E-04 236 0.426E-02 0.293E-02
DAV: 7 -0.112492053130E+03 -0.14821E-03 -0.23918E-05 216 0.196E-02 0.173E-02
DAV: 8 -0.112492080395E+03 -0.27266E-04 -0.10227E-05 216 0.934E-03 0.968E-03
DAV: 9 -0.112492090044E+03 -0.96485E-05 -0.16223E-06 208 0.567E-03
132 F= -.11249209E+03 E0= -.11249079E+03 d E =-.118021E-02 mag= 1.8835
trial-energy change: -0.001180 1 .order -0.001257 -0.001824 -0.000690
step: 0.4663(harm= 0.4663) dis= 0.00835 next Energy= -112.492377 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112491990025E+03 0.90370E-04 -0.16720E-01 232 0.163E+00 0.110E-01
DAV: 2 -0.112492130080E+03 -0.14005E-03 -0.37527E-03 236 0.216E-01 0.927E-02
DAV: 3 -0.112492223859E+03 -0.93779E-04 -0.23859E-04 236 0.601E-02 0.551E-02
DAV: 4 -0.112492240009E+03 -0.16150E-04 -0.59772E-05 244 0.337E-02 0.337E-02
DAV: 5 -0.112492295770E+03 -0.55761E-04 -0.10480E-04 232 0.381E-02 0.861E-02
DAV: 6 -0.112492236789E+03 0.58981E-04 -0.49839E-05 232 0.263E-02 0.161E-02
DAV: 7 -0.112492300812E+03 -0.64023E-04 -0.84819E-06 180 0.122E-02 0.104E-02
DAV: 8 -0.112492319501E+03 -0.18689E-04 -0.47854E-06 188 0.675E-03 0.577E-03
DAV: 9 -0.112492326362E+03 -0.68606E-05 -0.75666E-07 208 0.385E-03
133 F= -.11249233E+03 E0= -.11249100E+03 d E =-.141653E-02 mag= 1.8834
curvature: -2.37 expect dE=-0.863E-02 dE for cont linesearch -0.198E-06
trial: gam= 0.53390 g(F)= 0.364E-02 g(S)= 0.000E+00 ort = 0.730E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.219E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112492932587E+03 -0.61309E-03 -0.19459E-01 248 0.173E+00 0.136E-01
DAV: 2 -0.112492846658E+03 0.85929E-04 -0.44859E-03 232 0.235E-01 0.187E-01
DAV: 3 -0.112493052129E+03 -0.20547E-03 -0.39213E-04 232 0.745E-02 0.627E-02
DAV: 4 -0.112493107954E+03 -0.55825E-04 -0.10615E-04 252 0.411E-02 0.728E-02
DAV: 5 -0.112493169593E+03 -0.61640E-04 -0.17991E-04 228 0.502E-02 0.115E-01
DAV: 6 -0.112493118257E+03 0.51336E-04 -0.80259E-05 228 0.329E-02 0.169E-02
DAV: 7 -0.112493226913E+03 -0.10866E-03 -0.19369E-05 224 0.150E-02 0.949E-03
DAV: 8 -0.112493243863E+03 -0.16949E-04 -0.36854E-06 184 0.521E-03 0.876E-03
DAV: 9 -0.112493254614E+03 -0.10751E-04 -0.13522E-06 192 0.401E-03 0.629E-03
DAV: 10 -0.112493287401E+03 -0.32787E-04 -0.22438E-06 192 0.594E-03 0.238E-03
DAV: 11 -0.112493299559E+03 -0.12158E-04 -0.96853E-07 200 0.337E-03 0.167E-03
DAV: 12 -0.112493306015E+03 -0.64560E-05 -0.19964E-07 216 0.156E-03
134 F= -.11249331E+03 E0= -.11249197E+03 d E =-.979653E-03 mag= 1.8839
trial-energy change: -0.000980 1 .order -0.000946 -0.001197 -0.000696
step: 0.7759(harm= 0.7759) dis= 0.00773 next Energy= -112.493755 (dE=-0.143E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112493106921E+03 0.19264E-03 -0.37390E-01 216 0.240E+00 0.189E-01
DAV: 2 -0.112492985673E+03 0.12125E-03 -0.86177E-03 236 0.326E-01 0.266E-01
DAV: 3 -0.112493325983E+03 -0.34031E-03 -0.76095E-04 232 0.103E-01 0.873E-02
DAV: 4 -0.112493453930E+03 -0.12795E-03 -0.20869E-04 244 0.579E-02 0.100E-01
DAV: 5 -0.112493568972E+03 -0.11504E-03 -0.33537E-04 232 0.689E-02 0.155E-01
DAV: 6 -0.112493472794E+03 0.96178E-04 -0.14857E-04 224 0.446E-02 0.248E-02
DAV: 7 -0.112493659725E+03 -0.18693E-03 -0.34805E-05 224 0.201E-02 0.127E-02
DAV: 8 -0.112493684725E+03 -0.25000E-04 -0.63206E-06 200 0.692E-03 0.118E-02
DAV: 9 -0.112493699986E+03 -0.15261E-04 -0.25147E-06 184 0.552E-03 0.830E-03
DAV: 10 -0.112493745642E+03 -0.45656E-04 -0.35319E-06 204 0.751E-03 0.312E-03
DAV: 11 -0.112493762733E+03 -0.17090E-04 -0.15749E-06 200 0.425E-03 0.218E-03
DAV: 12 -0.112493770998E+03 -0.82658E-05 -0.32914E-07 216 0.203E-03
135 F= -.11249377E+03 E0= -.11249244E+03 d E =-.144464E-02 mag= 1.8849
curvature: -2.31 expect dE=-0.131E-01 dE for cont linesearch -0.208E-07
trial: gam= 1.60381 g(F)= 0.565E-02 g(S)= 0.000E+00 ort =-0.141E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.621E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112494337719E+03 -0.57499E-03 -0.11003E-01 248 0.126E+00 0.105E-01
DAV: 2 -0.112494270268E+03 0.67452E-04 -0.25396E-03 236 0.175E-01 0.149E-01
DAV: 3 -0.112494418124E+03 -0.14786E-03 -0.22452E-04 232 0.566E-02 0.492E-02
DAV: 4 -0.112494481528E+03 -0.63404E-04 -0.96771E-05 244 0.353E-02 0.673E-02
DAV: 5 -0.112494471530E+03 0.99985E-05 -0.94887E-05 232 0.367E-02
136 F= -.11249447E+03 E0= -.11249258E+03 d E =-.700531E-03 mag= 1.8854
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000701 1 .order -0.000754 -0.000827 -0.000681
step: 0.5875(harm= 0.8307) dis= 0.00984 next Energy= -112.496110 (dE=-0.234E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112494158990E+03 0.32254E-03 -0.98850E-01 220 0.379E+00 0.316E-01
DAV: 2 -0.112493913237E+03 0.24575E-03 -0.22771E-02 232 0.524E-01 0.454E-01
DAV: 3 -0.112495055342E+03 -0.11421E-02 -0.20772E-03 228 0.171E-01 0.140E-01
DAV: 4 -0.112495595590E+03 -0.54025E-03 -0.78290E-04 244 0.103E-01 0.180E-01
DAV: 5 -0.112495543021E+03 0.52569E-04 -0.75009E-04 228 0.104E-01 0.224E-01
DAV: 6 -0.112495541274E+03 0.17470E-05 -0.38646E-04 232 0.730E-02 0.389E-02
DAV: 7 -0.112495856539E+03 -0.31527E-03 -0.73068E-05 248 0.285E-02 0.180E-02
DAV: 8 -0.112495892179E+03 -0.35641E-04 -0.11482E-05 208 0.937E-03 0.162E-02
DAV: 9 -0.112495935197E+03 -0.43018E-04 -0.77543E-06 212 0.926E-03 0.113E-02
DAV: 10 -0.112496009230E+03 -0.74033E-04 -0.52214E-06 196 0.932E-03 0.481E-03
DAV: 11 -0.112496027331E+03 -0.18101E-04 -0.32582E-06 200 0.596E-03 0.322E-03
DAV: 12 -0.112496038179E+03 -0.10848E-04 -0.49195E-07 200 0.264E-03 0.183E-03
DAV: 13 -0.112496056647E+03 -0.18468E-04 -0.34314E-07 200 0.221E-03 0.742E-04
DAV: 14 -0.112496073825E+03 -0.17178E-04 -0.13741E-07 200 0.126E-03 0.879E-04
DAV: 15 -0.112496090623E+03 -0.16799E-04 -0.16145E-07 216 0.126E-03 0.357E-04
DAV: 16 -0.112496110192E+03 -0.19568E-04 -0.22280E-07 200 0.131E-03 0.329E-04
DAV: 17 -0.112496121106E+03 -0.10914E-04 -0.13596E-07 224 0.955E-04 0.244E-04
DAV: 18 -0.112496127132E+03 -0.60253E-05 -0.74067E-08 208 0.690E-04
137 F= -.11249613E+03 E0= -.11249480E+03 d E =-.235613E-02 mag= 1.8884
curvature: -4.00 expect dE=-0.160E-01 dE for cont linesearch -0.317E-03
ZBRENT: increasing intervall
opt : 1.4688 next Energy= -112.495954 (dE=-0.218E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112488315658E+03 0.78054E-02 -0.39601E+00 212 0.758E+00 0.624E-01
DAV: 2 -0.112489345772E+03 -0.10301E-02 -0.93271E-02 236 0.105E+00 0.920E-01
DAV: 3 -0.112492606186E+03 -0.32604E-02 -0.83613E-03 232 0.342E-01 0.276E-01
DAV: 4 -0.112494533933E+03 -0.19277E-02 -0.28222E-03 244 0.197E-01 0.307E-01
DAV: 5 -0.112494379203E+03 0.15473E-03 -0.24386E-03 228 0.195E-01 0.410E-01
DAV: 6 -0.112494343301E+03 0.35903E-04 -0.14218E-03 224 0.139E-01 0.956E-02
DAV: 7 -0.112495266152E+03 -0.92285E-03 -0.28575E-04 240 0.566E-02 0.335E-02
DAV: 8 -0.112495359173E+03 -0.93021E-04 -0.48062E-05 232 0.187E-02 0.298E-02
DAV: 9 -0.112495447442E+03 -0.88268E-04 -0.26143E-05 216 0.172E-02 0.247E-02
DAV: 10 -0.112495591083E+03 -0.14364E-03 -0.17348E-05 204 0.162E-02 0.968E-03
DAV: 11 -0.112495641653E+03 -0.50570E-04 -0.11327E-05 192 0.112E-02 0.595E-03
DAV: 12 -0.112495665054E+03 -0.23401E-04 -0.15523E-06 192 0.495E-03 0.307E-03
DAV: 13 -0.112495702509E+03 -0.37455E-04 -0.11110E-06 188 0.386E-03 0.131E-03
DAV: 14 -0.112495738599E+03 -0.36090E-04 -0.40904E-07 192 0.222E-03 0.156E-03
DAV: 15 -0.112495771119E+03 -0.32520E-04 -0.41817E-07 200 0.214E-03 0.596E-04
DAV: 16 -0.112495809534E+03 -0.38415E-04 -0.58001E-07 200 0.226E-03 0.486E-04
DAV: 17 -0.112495828501E+03 -0.18967E-04 -0.27900E-07 224 0.148E-03 0.388E-04
DAV: 18 -0.112495841098E+03 -0.12597E-04 -0.17796E-07 200 0.112E-03 0.250E-04
DAV: 19 -0.112495850225E+03 -0.91265E-05 -0.13127E-07 208 0.835E-04
138 F= -.11249585E+03 E0= -.11249463E+03 d E =-.207923E-02 mag= 1.8938
curvature: 2.18 expect dE= 0.426E-01 dE for cont linesearch 0.287E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9725 next Energy= -112.496554 (dE=-0.278E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112494232764E+03 0.16083E-02 -0.12568E+00 208 0.427E+00 0.363E-01
DAV: 2 -0.112493002481E+03 0.12303E-02 -0.29350E-02 248 0.600E-01 0.516E-01
DAV: 3 -0.112495250508E+03 -0.22480E-02 -0.28097E-03 216 0.197E-01 0.186E-01
DAV: 4 -0.112496152598E+03 -0.90209E-03 -0.16324E-03 244 0.141E-01 0.323E-01
DAV: 5 -0.112495574640E+03 0.57796E-03 -0.11645E-03 240 0.125E-01 0.189E-01
DAV: 6 -0.112496121437E+03 -0.54680E-03 -0.34604E-04 228 0.744E-02 0.290E-02
DAV: 7 -0.112496305971E+03 -0.18453E-03 -0.89332E-05 256 0.294E-02 0.213E-02
DAV: 8 -0.112496358201E+03 -0.52230E-04 -0.14687E-05 240 0.113E-02 0.189E-02
DAV: 9 -0.112496398877E+03 -0.40675E-04 -0.70072E-06 200 0.968E-03 0.117E-02
DAV: 10 -0.112496461584E+03 -0.62707E-04 -0.64141E-06 216 0.977E-03 0.533E-03
DAV: 11 -0.112496480329E+03 -0.18745E-04 -0.21528E-06 200 0.550E-03 0.332E-03
DAV: 12 -0.112496493193E+03 -0.12864E-04 -0.65254E-07 232 0.295E-03 0.202E-03
DAV: 13 -0.112496507079E+03 -0.13886E-04 -0.35154E-07 192 0.211E-03 0.733E-04
DAV: 14 -0.112496519435E+03 -0.12356E-04 -0.13732E-07 208 0.127E-03 0.785E-04
DAV: 15 -0.112496531739E+03 -0.12304E-04 -0.12463E-07 216 0.112E-03 0.330E-04
DAV: 16 -0.112496542975E+03 -0.11235E-04 -0.12652E-07 208 0.998E-04 0.239E-04
DAV: 17 -0.112496552802E+03 -0.98278E-05 -0.13875E-07 200 0.985E-04
139 F= -.11249655E+03 E0= -.11249526E+03 d E =-.278180E-02 mag= 1.8914
curvature: -3.24 expect dE=-0.264E-01 dE for cont linesearch -0.130E-08
trial: gam= 1.38536 g(F)= 0.815E-02 g(S)= 0.000E+00 ort = 0.500E-05 (trialstep = 0.152E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112497200388E+03 -0.65741E-03 -0.24529E-01 256 0.185E+00 0.139E-01
DAV: 2 -0.112497267402E+03 -0.67015E-04 -0.51115E-03 224 0.242E-01 0.128E-01
DAV: 3 -0.112497533789E+03 -0.26639E-03 -0.32892E-04 236 0.698E-02 0.704E-02
DAV: 4 -0.112497566983E+03 -0.33194E-04 -0.81115E-05 248 0.353E-02 0.521E-02
DAV: 5 -0.112497554129E+03 0.12854E-04 -0.14952E-04 236 0.449E-02 0.121E-01
DAV: 6 -0.112497503970E+03 0.50160E-04 -0.99223E-05 228 0.355E-02 0.165E-02
DAV: 7 -0.112497605001E+03 -0.10103E-03 -0.16805E-05 224 0.144E-02 0.850E-03
DAV: 8 -0.112497617520E+03 -0.12519E-04 -0.27763E-06 200 0.498E-03 0.768E-03
DAV: 9 -0.112497633489E+03 -0.15969E-04 -0.15182E-06 200 0.451E-03 0.414E-03
DAV: 10 -0.112497650581E+03 -0.17092E-04 -0.10127E-06 208 0.393E-03 0.217E-03
DAV: 11 -0.112497653607E+03 -0.30257E-05 -0.59254E-07 216 0.260E-03
140 F= -.11249765E+03 E0= -.11249638E+03 d E =-.110080E-02 mag= 1.8919
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001101 1 .order -0.001109 -0.001241 -0.000978
step: 0.6086(harm= 0.7179) dis= 0.01461 next Energy= -112.499480 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112495145915E+03 0.25047E-02 -0.22073E+00 216 0.556E+00 0.419E-01
DAV: 2 -0.112496406840E+03 -0.12609E-02 -0.46783E-02 244 0.729E-01 0.400E-01
DAV: 3 -0.112498318176E+03 -0.19113E-02 -0.30152E-03 236 0.207E-01 0.218E-01
DAV: 4 -0.112498641815E+03 -0.32364E-03 -0.75835E-04 244 0.108E-01 0.159E-01
DAV: 5 -0.112498684590E+03 -0.42776E-04 -0.12689E-03 236 0.133E-01 0.352E-01
DAV: 6 -0.112498335535E+03 0.34906E-03 -0.85357E-04 228 0.104E-01 0.588E-02
DAV: 7 -0.112499019543E+03 -0.68401E-03 -0.14277E-04 248 0.429E-02 0.235E-02
DAV: 8 -0.112499087690E+03 -0.68147E-04 -0.22180E-05 216 0.127E-02 0.211E-02
DAV: 9 -0.112499166629E+03 -0.78939E-04 -0.10887E-05 208 0.114E-02 0.116E-02
DAV: 10 -0.112499258700E+03 -0.92070E-04 -0.58928E-06 200 0.101E-02 0.590E-03
DAV: 11 -0.112499276530E+03 -0.17830E-04 -0.48735E-06 204 0.687E-03 0.409E-03
DAV: 12 -0.112499289333E+03 -0.12803E-04 -0.68366E-07 192 0.330E-03 0.222E-03
DAV: 13 -0.112499313122E+03 -0.23789E-04 -0.39549E-07 184 0.233E-03 0.803E-04
DAV: 14 -0.112499334265E+03 -0.21143E-04 -0.19254E-07 208 0.138E-03 0.607E-04
DAV: 15 -0.112499356480E+03 -0.22215E-04 -0.19688E-07 208 0.132E-03 0.486E-04
DAV: 16 -0.112499375423E+03 -0.18943E-04 -0.17388E-07 216 0.113E-03 0.317E-04
DAV: 17 -0.112499386765E+03 -0.11341E-04 -0.11857E-07 216 0.856E-04 0.226E-04
DAV: 18 -0.112499395537E+03 -0.87719E-05 -0.11080E-07 208 0.767E-04
141 F= -.11249940E+03 E0= -.11249818E+03 d E =-.284273E-02 mag= 1.8946
curvature: -5.39 expect dE=-0.239E-01 dE for cont linesearch -0.603E-04
ZBRENT: extrapolating
opt : 0.7126 next Energy= -112.499458 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112499240117E+03 0.14665E-03 -0.11474E-01 264 0.127E+00 0.955E-02
DAV: 2 -0.112499281832E+03 -0.41715E-04 -0.24058E-03 260 0.166E-01 0.900E-02
DAV: 3 -0.112499387750E+03 -0.10592E-03 -0.15442E-04 236 0.472E-02 0.463E-02
DAV: 4 -0.112499405533E+03 -0.17783E-04 -0.37121E-05 240 0.241E-02 0.358E-02
DAV: 5 -0.112499396777E+03 0.87558E-05 -0.68880E-05 248 0.306E-02
142 F= -.11249940E+03 E0= -.11249762E+03 d E =-.284397E-02 mag= 1.8950
curvature: -5.55 expect dE=-0.354E-01 dE for cont linesearch -0.782E-05
trial: gam= 0.76171 g(F)= 0.637E-02 g(S)= 0.000E+00 ort =-0.423E-03 (trialstep = 0.264E+00)
search vector abs. value= 0.796E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112499594730E+03 -0.18920E-03 -0.47662E-01 232 0.262E+00 0.193E-01
DAV: 2 -0.112499787221E+03 -0.19249E-03 -0.99072E-03 256 0.345E-01 0.173E-01
DAV: 3 -0.112500332886E+03 -0.54566E-03 -0.55732E-04 240 0.903E-02 0.818E-02
DAV: 4 -0.112500339776E+03 -0.68898E-05 -0.14739E-04 240 0.493E-02 0.887E-02
DAV: 5 -0.112500358957E+03 -0.19182E-04 -0.38017E-04 240 0.683E-02 0.165E-01
DAV: 6 -0.112500278115E+03 0.80842E-04 -0.14834E-04 220 0.467E-02 0.230E-02
DAV: 7 -0.112500407021E+03 -0.12891E-03 -0.34969E-05 216 0.197E-02 0.103E-02
DAV: 8 -0.112500453499E+03 -0.46478E-04 -0.36976E-06 184 0.718E-03 0.772E-03
DAV: 9 -0.112500481266E+03 -0.27767E-04 -0.20186E-06 200 0.628E-03 0.398E-03
DAV: 10 -0.112500500976E+03 -0.19710E-04 -0.10361E-06 208 0.403E-03 0.252E-03
DAV: 11 -0.112500509604E+03 -0.86288E-05 -0.41204E-07 192 0.215E-03
143 F= -.11250051E+03 E0= -.11249933E+03 d E =-.111283E-02 mag= 1.8957
trial-energy change: -0.001113 1 .order -0.001099 -0.001598 -0.000601
step: 0.4233(harm= 0.4233) dis= 0.00776 next Energy= -112.500677 (dE=-0.128E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112500385429E+03 0.11555E-03 -0.17281E-01 232 0.158E+00 0.117E-01
DAV: 2 -0.112500407933E+03 -0.22504E-04 -0.36037E-03 244 0.208E-01 0.105E-01
DAV: 3 -0.112500639509E+03 -0.23158E-03 -0.20369E-04 240 0.542E-02 0.491E-02
DAV: 4 -0.112500637057E+03 0.24520E-05 -0.55996E-05 240 0.303E-02
144 F= -.11250064E+03 E0= -.11249910E+03 d E =-.124028E-02 mag= 1.8956
curvature: -2.78 expect dE=-0.926E-02 dE for cont linesearch -0.460E-06
trial: gam= 0.43880 g(F)= 0.333E-02 g(S)= 0.000E+00 ort = 0.115E-03 (trialstep = 0.296E+00)
search vector abs. value= 0.187E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112501249785E+03 -0.61028E-03 -0.14380E-01 240 0.149E+00 0.160E-01
DAV: 2 -0.112500901049E+03 0.34874E-03 -0.42064E-03 224 0.236E-01 0.266E-01
DAV: 3 -0.112501220472E+03 -0.31942E-03 -0.68713E-04 228 0.949E-02 0.740E-02
DAV: 4 -0.112501369528E+03 -0.14906E-03 -0.29701E-04 252 0.586E-02 0.104E-01
DAV: 5 -0.112501329994E+03 0.39534E-04 -0.14218E-04 236 0.463E-02 0.543E-02
DAV: 6 -0.112501401854E+03 -0.71860E-04 -0.47684E-05 232 0.262E-02 0.112E-02
DAV: 7 -0.112501455155E+03 -0.53301E-04 -0.77042E-06 192 0.997E-03 0.726E-03
DAV: 8 -0.112501475434E+03 -0.20279E-04 -0.18307E-06 192 0.500E-03 0.560E-03
DAV: 9 -0.112501499187E+03 -0.23753E-04 -0.98159E-07 192 0.411E-03 0.317E-03
DAV: 10 -0.112501524732E+03 -0.25544E-04 -0.72378E-07 208 0.293E-03 0.153E-03
DAV: 11 -0.112501533155E+03 -0.84235E-05 -0.26618E-07 216 0.170E-03
145 F= -.11250153E+03 E0= -.11250039E+03 d E =-.896098E-03 mag= 1.8973
trial-energy change: -0.000896 1 .order -0.000842 -0.000999 -0.000684
step: 0.5236(harm= 0.9390) dis= 0.00480 next Energy= -112.501821 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112501805560E+03 -0.28083E-03 -0.85139E-02 232 0.114E+00 0.798E-02
DAV: 2 -0.112501849677E+03 -0.44117E-04 -0.18711E-03 244 0.152E-01 0.751E-02
DAV: 3 -0.112501900955E+03 -0.51278E-04 -0.11570E-04 236 0.427E-02 0.399E-02
DAV: 4 -0.112501902452E+03 -0.14970E-05 -0.26619E-05 240 0.217E-02
146 F= -.11250190E+03 E0= -.11250097E+03 d E =-.126539E-02 mag= 1.8981
curvature: -1.52 expect dE=-0.408E-02 dE for cont linesearch -0.187E-03
ZBRENT: increasing intervall
opt : 0.9786 next Energy= -112.502233 (dE=-0.160E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112501524843E+03 0.37611E-03 -0.33888E-01 240 0.228E+00 0.159E-01
DAV: 2 -0.112501735714E+03 -0.21087E-03 -0.70418E-03 232 0.298E-01 0.948E-02
DAV: 3 -0.112501939053E+03 -0.20334E-03 -0.23800E-04 240 0.653E-02 0.641E-02
DAV: 4 -0.112501871799E+03 0.67254E-04 -0.19425E-04 240 0.585E-02 0.113E-01
DAV: 5 -0.112501887266E+03 -0.15467E-04 -0.10275E-04 224 0.379E-02 0.493E-02
DAV: 6 -0.112501978847E+03 -0.91581E-04 -0.68489E-05 244 0.284E-02 0.324E-02
DAV: 7 -0.112502048938E+03 -0.70091E-04 -0.14899E-05 216 0.140E-02 0.125E-02
DAV: 8 -0.112502085185E+03 -0.36247E-04 -0.25442E-06 184 0.629E-03 0.644E-03
DAV: 9 -0.112502129680E+03 -0.44496E-04 -0.12768E-06 200 0.471E-03 0.468E-03
DAV: 10 -0.112502165311E+03 -0.35631E-04 -0.93346E-07 192 0.379E-03 0.200E-03
DAV: 11 -0.112502173327E+03 -0.80154E-05 -0.34699E-07 224 0.195E-03
147 F= -.11250217E+03 E0= -.11250115E+03 d E =-.153627E-02 mag= 1.9000
curvature: -2.69 expect dE=-0.186E-01 dE for cont linesearch -0.120E-04
trial: gam= 2.21619 g(F)= 0.693E-02 g(S)= 0.000E+00 ort =-0.290E-03 (trialstep = 0.830E-01)
search vector abs. value= 0.977E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112502579360E+03 -0.41405E-03 -0.52857E-02 240 0.903E-01 0.698E-02
DAV: 2 -0.112502564649E+03 0.14712E-04 -0.11988E-03 244 0.124E-01 0.102E-01
DAV: 3 -0.112502610304E+03 -0.45656E-04 -0.11036E-04 232 0.406E-02 0.333E-02
DAV: 4 -0.112502633077E+03 -0.22772E-04 -0.45798E-05 236 0.252E-02 0.420E-02
DAV: 5 -0.112502638896E+03 -0.58195E-05 -0.40148E-05 232 0.241E-02
148 F= -.11250264E+03 E0= -.11250131E+03 d E =-.465570E-03 mag= 1.9007
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000466 1 .order -0.000483 -0.000522 -0.000443
step: 0.3319(harm= 0.5492) dis= 0.00590 next Energy= -112.503901 (dE=-0.173E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112502884140E+03 -0.25106E-03 -0.47466E-01 212 0.271E+00 0.210E-01
DAV: 2 -0.112502672324E+03 0.21182E-03 -0.10696E-02 244 0.369E-01 0.300E-01
DAV: 3 -0.112503222826E+03 -0.55050E-03 -0.98321E-04 232 0.121E-01 0.947E-02
DAV: 4 -0.112503421287E+03 -0.19846E-03 -0.37129E-04 252 0.725E-02 0.114E-01
DAV: 5 -0.112503412444E+03 0.88433E-05 -0.33033E-04 232 0.693E-02 0.136E-01
DAV: 6 -0.112503438585E+03 -0.26141E-04 -0.16897E-04 240 0.490E-02 0.191E-02
DAV: 7 -0.112503581611E+03 -0.14303E-03 -0.24739E-05 224 0.186E-02 0.952E-03
DAV: 8 -0.112503623333E+03 -0.41722E-04 -0.41550E-06 192 0.681E-03 0.696E-03
DAV: 9 -0.112503661299E+03 -0.37966E-04 -0.12899E-06 192 0.482E-03 0.404E-03
DAV: 10 -0.112503706792E+03 -0.45494E-04 -0.10705E-06 192 0.370E-03 0.203E-03
DAV: 11 -0.112503718855E+03 -0.12063E-04 -0.41470E-07 208 0.233E-03 0.149E-03
DAV: 12 -0.112503728194E+03 -0.93390E-05 -0.17931E-07 192 0.146E-03
149 F= -.11250373E+03 E0= -.11250281E+03 d E =-.155487E-02 mag= 1.9031
curvature: -3.34 expect dE=-0.122E-01 dE for cont linesearch -0.312E-03
ZBRENT: increasing intervall
opt : 0.8298 next Energy= -112.504080 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112500700820E+03 0.30180E-02 -0.19023E+00 216 0.542E+00 0.417E-01
DAV: 2 -0.112500481690E+03 0.21913E-03 -0.43593E-02 252 0.743E-01 0.601E-01
DAV: 3 -0.112502320185E+03 -0.18385E-02 -0.39380E-03 240 0.241E-01 0.185E-01
DAV: 4 -0.112503143917E+03 -0.82373E-03 -0.13371E-03 256 0.139E-01 0.201E-01
DAV: 5 -0.112503103162E+03 0.40756E-04 -0.11394E-03 232 0.132E-01 0.264E-01
DAV: 6 -0.112503140928E+03 -0.37766E-04 -0.64743E-04 236 0.939E-02 0.456E-02
DAV: 7 -0.112503591727E+03 -0.45080E-03 -0.96236E-05 248 0.369E-02 0.184E-02
DAV: 8 -0.112503692023E+03 -0.10030E-03 -0.15184E-05 200 0.125E-02 0.133E-02
DAV: 9 -0.112503779005E+03 -0.86982E-04 -0.44965E-06 176 0.898E-03 0.834E-03
DAV: 10 -0.112503878097E+03 -0.99092E-04 -0.35011E-06 192 0.655E-03 0.354E-03
DAV: 11 -0.112503904312E+03 -0.26216E-04 -0.12944E-06 208 0.416E-03 0.271E-03
DAV: 12 -0.112503924750E+03 -0.20437E-04 -0.57625E-07 192 0.267E-03 0.155E-03
DAV: 13 -0.112503959731E+03 -0.34981E-04 -0.44408E-07 176 0.224E-03 0.124E-03
DAV: 14 -0.112503998599E+03 -0.38868E-04 -0.55380E-07 184 0.243E-03 0.128E-03
DAV: 15 -0.112504021013E+03 -0.22414E-04 -0.35858E-07 216 0.191E-03 0.526E-04
DAV: 16 -0.112504042991E+03 -0.21978E-04 -0.32385E-07 192 0.162E-03 0.364E-04
DAV: 17 -0.112504060626E+03 -0.17635E-04 -0.30769E-07 208 0.140E-03 0.222E-04
DAV: 18 -0.112504068452E+03 -0.78263E-05 -0.11629E-07 208 0.892E-04
150 F= -.11250407E+03 E0= -.11250334E+03 d E =-.189513E-02 mag= 1.9082
curvature: -3.76 expect dE=-0.201E-01 dE for cont linesearch -0.134E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6396 next Energy= -112.504246 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112503781927E+03 0.27870E-03 -0.27781E-01 224 0.207E+00 0.164E-01
DAV: 2 -0.112503328789E+03 0.45314E-03 -0.63729E-03 240 0.286E-01 0.240E-01
DAV: 3 -0.112503900164E+03 -0.57138E-03 -0.62477E-04 224 0.960E-02 0.814E-02
DAV: 4 -0.112504118688E+03 -0.21852E-03 -0.30993E-04 244 0.635E-02 0.117E-01
DAV: 5 -0.112504012554E+03 0.10613E-03 -0.21850E-04 232 0.552E-02 0.885E-02
DAV: 6 -0.112504116266E+03 -0.10371E-03 -0.79205E-05 220 0.352E-02 0.107E-02
DAV: 7 -0.112504173673E+03 -0.57406E-04 -0.14293E-05 224 0.142E-02 0.696E-03
DAV: 8 -0.112504199002E+03 -0.25329E-04 -0.27700E-06 208 0.590E-03 0.517E-03
DAV: 9 -0.112504217812E+03 -0.18810E-04 -0.70750E-07 208 0.347E-03 0.292E-03
DAV: 10 -0.112504237620E+03 -0.19808E-04 -0.57607E-07 208 0.256E-03 0.153E-03
DAV: 11 -0.112504242734E+03 -0.51138E-05 -0.20323E-07 232 0.157E-03
151 F= -.11250424E+03 E0= -.11250343E+03 d E =-.206941E-02 mag= 1.9071
curvature: -4.97 expect dE=-0.188E-01 dE for cont linesearch -0.220E-10
trial: gam= 0.23578 g(F)= 0.379E-02 g(S)= 0.000E+00 ort = 0.657E-06 (trialstep = 0.194E+00)
search vector abs. value= 0.922E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112504762697E+03 -0.52508E-03 -0.25874E-02 248 0.636E-01 0.472E-02
DAV: 2 -0.112504798351E+03 -0.35654E-04 -0.68373E-04 240 0.937E-02 0.426E-02
DAV: 3 -0.112504788121E+03 0.10230E-04 -0.50145E-05 244 0.273E-02 0.273E-02
DAV: 4 -0.112504788585E+03 -0.46405E-06 -0.14681E-05 224 0.160E-02
152 F= -.11250479E+03 E0= -.11250401E+03 d E =-.545851E-03 mag= 1.9070
trial-energy change: -0.000546 1 .order -0.000571 -0.000736 -0.000406
step: 0.4336(harm= 0.4336) dis= 0.00221 next Energy= -112.505064 (dE=-0.821E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112504962326E+03 -0.17421E-03 -0.38742E-02 240 0.779E-01 0.662E-02
DAV: 2 -0.112504961053E+03 0.12729E-05 -0.10316E-03 236 0.119E-01 0.421E-02
DAV: 3 -0.112504974693E+03 -0.13640E-04 -0.57969E-05 248 0.308E-02 0.253E-02
DAV: 4 -0.112504996398E+03 -0.21706E-04 -0.40092E-05 232 0.251E-02 0.499E-02
DAV: 5 -0.112504971049E+03 0.25349E-04 -0.14938E-05 232 0.156E-02 0.124E-02
DAV: 6 -0.112504982670E+03 -0.11621E-04 -0.57831E-06 192 0.999E-03 0.147E-02
DAV: 7 -0.112505004342E+03 -0.21672E-04 -0.28143E-06 200 0.742E-03 0.376E-03
DAV: 8 -0.112505014958E+03 -0.10617E-04 -0.58642E-07 216 0.324E-03 0.137E-03
DAV: 9 -0.112505022402E+03 -0.74436E-05 -0.17193E-07 200 0.154E-03
153 F= -.11250502E+03 E0= -.11250416E+03 d E =-.779668E-03 mag= 1.9062
curvature: -0.53 expect dE=-0.935E-03 dE for cont linesearch -0.996E-06
trial: gam= 0.50995 g(F)= 0.177E-02 g(S)= 0.000E+00 ort =-0.132E-03 (trialstep = 0.242E+00)
search vector abs. value= 0.403E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112505370563E+03 -0.35560E-03 -0.17193E-02 232 0.529E-01 0.383E-02
DAV: 2 -0.112505384094E+03 -0.13531E-04 -0.37928E-04 240 0.706E-02 0.490E-02
DAV: 3 -0.112505389886E+03 -0.57914E-05 -0.31109E-05 228 0.222E-02
154 F= -.11250539E+03 E0= -.11250449E+03 d E =-.367484E-03 mag= 1.9061
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000367 1 .order -0.000367 -0.000413 -0.000322
step: 0.9686(harm= 1.1048) dis= 0.00344 next Energy= -112.505964 (dE=-0.941E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112505693505E+03 -0.30941E-03 -0.15400E-01 248 0.158E+00 0.127E-01
DAV: 2 -0.112505668299E+03 0.25206E-04 -0.34839E-03 236 0.217E-01 0.188E-01
DAV: 3 -0.112505729613E+03 -0.61314E-04 -0.36932E-04 224 0.740E-02 0.615E-02
DAV: 4 -0.112505778693E+03 -0.49080E-04 -0.18977E-04 248 0.512E-02 0.802E-02
DAV: 5 -0.112505809468E+03 -0.30775E-04 -0.14266E-04 236 0.450E-02 0.751E-02
DAV: 6 -0.112505813389E+03 -0.39208E-05 -0.50831E-05 232 0.286E-02
155 F= -.11250581E+03 E0= -.11250502E+03 d E =-.790987E-03 mag= 1.9062
curvature: -1.28 expect dE=-0.324E-02 dE for cont linesearch -0.240E-05
trial: gam= 1.30483 g(F)= 0.254E-02 g(S)= 0.000E+00 ort = 0.871E-04 (trialstep = 0.162E+00)
search vector abs. value= 0.964E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506178439E+03 -0.36897E-03 -0.21250E-02 232 0.584E-01 0.480E-02
DAV: 2 -0.112506201336E+03 -0.22897E-04 -0.50492E-04 228 0.810E-02 0.423E-02
DAV: 3 -0.112506216144E+03 -0.14808E-04 -0.39644E-05 236 0.259E-02 0.202E-02
DAV: 4 -0.112506225110E+03 -0.89657E-05 -0.10222E-05 216 0.137E-02
156 F= -.11250623E+03 E0= -.11250552E+03 d E =-.411721E-03 mag= 1.9064
trial-energy change: -0.000412 1 .order -0.000359 -0.000431 -0.000287
step: 0.4861(harm= 0.4861) dis= 0.00277 next Energy= -112.506459 (dE=-0.646E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506345251E+03 -0.12911E-03 -0.84530E-02 240 0.116E+00 0.904E-02
DAV: 2 -0.112506406734E+03 -0.61483E-04 -0.18337E-03 220 0.153E-01 0.461E-02
DAV: 3 -0.112506440762E+03 -0.34028E-04 -0.69852E-05 248 0.386E-02 0.324E-02
DAV: 4 -0.112506435980E+03 0.47823E-05 -0.44855E-05 240 0.271E-02
157 F= -.11250644E+03 E0= -.11250550E+03 d E =-.622591E-03 mag= 1.9068
curvature: -0.88 expect dE=-0.159E-02 dE for cont linesearch -0.122E-05
trial: gam= 0.82659 g(F)= 0.180E-02 g(S)= 0.000E+00 ort =-0.115E-03 (trialstep = 0.227E+00)
search vector abs. value= 0.820E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506712249E+03 -0.27149E-03 -0.30660E-02 236 0.698E-01 0.738E-02
DAV: 2 -0.112506550190E+03 0.16206E-03 -0.85684E-04 248 0.108E-01 0.136E-01
DAV: 3 -0.112506696097E+03 -0.14591E-03 -0.15954E-04 240 0.455E-02 0.469E-02
DAV: 4 -0.112506748066E+03 -0.51969E-04 -0.81436E-05 248 0.302E-02 0.523E-02
DAV: 5 -0.112506766475E+03 -0.18409E-04 -0.38512E-05 236 0.242E-02 0.232E-02
DAV: 6 -0.112506778610E+03 -0.12135E-04 -0.76847E-06 188 0.110E-02 0.571E-03
DAV: 7 -0.112506787170E+03 -0.85599E-05 -0.17201E-06 188 0.497E-03
158 F= -.11250679E+03 E0= -.11250600E+03 d E =-.351190E-03 mag= 1.9069
trial-energy change: -0.000351 1 .order -0.000309 -0.000387 -0.000232
step: 0.3284(harm= 0.5669) dis= 0.00173 next Energy= -112.506843 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506876385E+03 -0.97775E-04 -0.61753E-03 240 0.314E-01 0.286E-02
DAV: 2 -0.112506846298E+03 0.30087E-04 -0.14931E-04 248 0.448E-02 0.459E-02
DAV: 3 -0.112506882342E+03 -0.36044E-04 -0.20150E-05 224 0.164E-02 0.157E-02
DAV: 4 -0.112506898500E+03 -0.16158E-04 -0.87220E-06 204 0.108E-02 0.181E-02
DAV: 5 -0.112506899361E+03 -0.86158E-06 -0.49450E-06 184 0.949E-03
159 F= -.11250690E+03 E0= -.11250621E+03 d E =-.463381E-03 mag= 1.9070
curvature: -0.69 expect dE=-0.638E-03 dE for cont linesearch -0.433E-04
ZBRENT: increasing intervall
opt : 0.5314 next Energy= -112.506983 (dE=-0.547E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506959020E+03 -0.60520E-04 -0.24623E-02 236 0.626E-01 0.565E-02
DAV: 2 -0.112506849590E+03 0.10943E-03 -0.58037E-04 248 0.881E-02 0.861E-02
DAV: 3 -0.112506948748E+03 -0.99158E-04 -0.76625E-05 240 0.319E-02 0.299E-02
DAV: 4 -0.112506978625E+03 -0.29876E-04 -0.33138E-05 240 0.206E-02 0.352E-02
DAV: 5 -0.112506981160E+03 -0.25350E-05 -0.23978E-05 224 0.187E-02
160 F= -.11250698E+03 E0= -.11250639E+03 d E =-.545180E-03 mag= 1.9070
curvature: -1.33 expect dE=-0.166E-02 dE for cont linesearch -0.207E-05
trial: gam= 0.46907 g(F)= 0.125E-02 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.315E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112507248163E+03 -0.26954E-03 -0.22946E-02 236 0.591E-01 0.525E-02
DAV: 2 -0.112507222815E+03 0.25349E-04 -0.57998E-04 232 0.847E-02 0.418E-02
DAV: 3 -0.112507285198E+03 -0.62383E-04 -0.41234E-05 224 0.245E-02 0.175E-02
DAV: 4 -0.112507302255E+03 -0.17057E-04 -0.11944E-05 192 0.139E-02 0.273E-02
DAV: 5 -0.112507289338E+03 0.12917E-04 -0.99130E-06 216 0.126E-02 0.167E-02
DAV: 6 -0.112507305327E+03 -0.15990E-04 -0.37708E-06 192 0.848E-03 0.461E-03
DAV: 7 -0.112507310276E+03 -0.49485E-05 -0.11690E-06 224 0.405E-03
161 F= -.11250731E+03 E0= -.11250648E+03 d E =-.329116E-03 mag= 1.9067
trial-energy change: -0.000329 1 .order -0.000305 -0.000374 -0.000237
step: 0.7869(harm= 0.7869) dis= 0.00293 next Energy= -112.507492 (dE=-0.511E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112507369258E+03 -0.63930E-04 -0.69265E-02 248 0.103E+00 0.898E-02
DAV: 2 -0.112507269423E+03 0.99835E-04 -0.17698E-03 248 0.149E-01 0.818E-02
DAV: 3 -0.112507438342E+03 -0.16892E-03 -0.13438E-04 240 0.443E-02 0.316E-02
DAV: 4 -0.112507469863E+03 -0.31521E-04 -0.36021E-05 248 0.235E-02 0.396E-02
DAV: 5 -0.112507435293E+03 0.34570E-04 -0.48365E-05 240 0.255E-02 0.546E-02
DAV: 6 -0.112507460717E+03 -0.25424E-04 -0.22190E-05 224 0.191E-02 0.649E-03
DAV: 7 -0.112507479526E+03 -0.18809E-04 -0.45532E-06 232 0.841E-03 0.372E-03
DAV: 8 -0.112507486565E+03 -0.70392E-05 -0.82751E-07 200 0.336E-03
162 F= -.11250749E+03 E0= -.11250661E+03 d E =-.505405E-03 mag= 1.9059
curvature: -0.96 expect dE=-0.116E-02 dE for cont linesearch -0.604E-06
trial: gam= 1.13062 g(F)= 0.121E-02 g(S)= 0.000E+00 ort =-0.446E-04 (trialstep = 0.238E+00)
search vector abs. value= 0.515E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112507674937E+03 -0.19541E-03 -0.27975E-02 240 0.643E-01 0.432E-02
DAV: 2 -0.112507683698E+03 -0.87604E-05 -0.62133E-04 256 0.858E-02 0.282E-02
DAV: 3 -0.112507724405E+03 -0.40707E-04 -0.22702E-05 220 0.216E-02 0.225E-02
DAV: 4 -0.112507729914E+03 -0.55093E-05 -0.84056E-06 188 0.119E-02
163 F= -.11250773E+03 E0= -.11250686E+03 d E =-.243349E-03 mag= 1.9058
trial-energy change: -0.000243 1 .order -0.000238 -0.000276 -0.000200
step: 0.8562(harm= 0.8562) dis= 0.00331 next Energy= -112.507985 (dE=-0.498E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112507588685E+03 0.13572E-03 -0.18838E-01 240 0.167E+00 0.113E-01
DAV: 2 -0.112507663205E+03 -0.74520E-04 -0.40733E-03 232 0.221E-01 0.676E-02
DAV: 3 -0.112507898915E+03 -0.23571E-03 -0.11936E-04 240 0.479E-02 0.413E-02
DAV: 4 -0.112507903207E+03 -0.42922E-05 -0.10008E-04 232 0.410E-02 0.718E-02
DAV: 5 -0.112507908955E+03 -0.57487E-05 -0.38287E-05 220 0.233E-02
164 F= -.11250791E+03 E0= -.11250682E+03 d E =-.422390E-03 mag= 1.9054
curvature: -1.89 expect dE=-0.392E-02 dE for cont linesearch -0.229E-05
trial: gam= 1.64266 g(F)= 0.207E-02 g(S)= 0.000E+00 ort =-0.788E-04 (trialstep = 0.118E+00)
search vector abs. value= 0.157E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508073667E+03 -0.17046E-03 -0.20658E-02 256 0.549E-01 0.390E-02
DAV: 2 -0.112508091515E+03 -0.17848E-04 -0.46155E-04 236 0.743E-02 0.288E-02
DAV: 3 -0.112508121439E+03 -0.29924E-04 -0.21166E-05 232 0.194E-02 0.175E-02
DAV: 4 -0.112508129572E+03 -0.81331E-05 -0.58473E-06 208 0.980E-03
165 F= -.11250813E+03 E0= -.11250729E+03 d E =-.220616E-03 mag= 1.9053
trial-energy change: -0.000221 1 .order -0.000194 -0.000230 -0.000157
step: 0.3762(harm= 0.3762) dis= 0.00235 next Energy= -112.508274 (dE=-0.365E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508130349E+03 -0.89104E-05 -0.97891E-02 240 0.119E+00 0.974E-02
DAV: 2 -0.112507951499E+03 0.17885E-03 -0.23299E-03 244 0.174E-01 0.124E-01
DAV: 3 -0.112508213218E+03 -0.26172E-03 -0.20409E-04 240 0.523E-02 0.440E-02
DAV: 4 -0.112508272016E+03 -0.58798E-04 -0.78329E-05 248 0.317E-02 0.609E-02
DAV: 5 -0.112508256179E+03 0.15837E-04 -0.72038E-05 240 0.324E-02 0.527E-02
DAV: 6 -0.112508284415E+03 -0.28237E-04 -0.23264E-05 232 0.191E-02 0.877E-03
DAV: 7 -0.112508301335E+03 -0.16920E-04 -0.41814E-06 192 0.784E-03 0.459E-03
DAV: 8 -0.112508313096E+03 -0.11761E-04 -0.10615E-06 184 0.362E-03 0.209E-03
DAV: 9 -0.112508322255E+03 -0.91590E-05 -0.37804E-07 208 0.224E-03
166 F= -.11250832E+03 E0= -.11250742E+03 d E =-.413300E-03 mag= 1.9048
curvature: -1.52 expect dE=-0.138E-02 dE for cont linesearch -0.429E-07
trial: gam= 0.31584 g(F)= 0.907E-03 g(S)= 0.000E+00 ort = 0.210E-04 (trialstep = 0.170E+00)
search vector abs. value= 0.249E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508452266E+03 -0.13917E-03 -0.64551E-03 256 0.308E-01 0.249E-02
DAV: 2 -0.112508442408E+03 0.98579E-05 -0.16580E-04 248 0.453E-02 0.265E-02
DAV: 3 -0.112508464667E+03 -0.22259E-04 -0.10677E-05 220 0.133E-02 0.109E-02
DAV: 4 -0.112508469702E+03 -0.50353E-05 -0.47887E-06 208 0.920E-03
167 F= -.11250847E+03 E0= -.11250748E+03 d E =-.147447E-03 mag= 1.9046
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000147 1 .order -0.000139 -0.000155 -0.000123
step: 0.6801(harm= 0.8261) dis= 0.00212 next Energy= -112.508700 (dE=-0.377E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508569920E+03 -0.10525E-03 -0.58038E-02 240 0.922E-01 0.701E-02
DAV: 2 -0.112508533448E+03 0.36471E-04 -0.13945E-03 248 0.129E-01 0.528E-02
DAV: 3 -0.112508665456E+03 -0.13201E-03 -0.61977E-05 248 0.348E-02 0.331E-02
DAV: 4 -0.112508669399E+03 -0.39425E-05 -0.31705E-05 240 0.227E-02
168 F= -.11250867E+03 E0= -.11250765E+03 d E =-.347143E-03 mag= 1.9041
curvature: -1.07 expect dE=-0.627E-03 dE for cont linesearch -0.117E-04
ZBRENT: extrapolating
opt : 0.8301 next Energy= -112.508682 (dE=-0.360E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508661146E+03 0.43108E-05 -0.49171E-03 248 0.268E-01 0.385E-02
DAV: 2 -0.112508666796E+03 -0.56501E-05 -0.19143E-04 248 0.521E-02 0.646E-02
DAV: 3 -0.112508682558E+03 -0.15763E-04 -0.42374E-05 240 0.230E-02 0.186E-02
DAV: 4 -0.112508687314E+03 -0.47559E-05 -0.15779E-05 216 0.136E-02
169 F= -.11250869E+03 E0= -.11250790E+03 d E =-.365059E-03 mag= 1.9041
curvature: -1.13 expect dE=-0.996E-03 dE for cont linesearch -0.166E-06
trial: gam= 1.03162 g(F)= 0.880E-03 g(S)= 0.000E+00 ort =-0.191E-04 (trialstep = 0.215E+00)
search vector abs. value= 0.349E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508830456E+03 -0.14790E-03 -0.15594E-02 244 0.482E-01 0.384E-02
DAV: 2 -0.112508816843E+03 0.13613E-04 -0.33934E-04 224 0.642E-02 0.235E-02
DAV: 3 -0.112508854816E+03 -0.37972E-04 -0.16067E-05 216 0.173E-02 0.133E-02
DAV: 4 -0.112508857586E+03 -0.27708E-05 -0.49149E-06 200 0.103E-02
170 F= -.11250886E+03 E0= -.11250787E+03 d E =-.170272E-03 mag= 1.9038
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000170 1 .order -0.000166 -0.000185 -0.000146
step: 0.8614(harm= 1.0208) dis= 0.00365 next Energy= -112.509127 (dE=-0.439E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508822766E+03 0.32050E-04 -0.14021E-01 232 0.144E+00 0.115E-01
DAV: 2 -0.112508743084E+03 0.79682E-04 -0.31428E-03 240 0.197E-01 0.818E-02
DAV: 3 -0.112509014756E+03 -0.27167E-03 -0.15945E-04 236 0.511E-02 0.432E-02
DAV: 4 -0.112509029831E+03 -0.15075E-04 -0.47668E-05 256 0.275E-02 0.446E-02
DAV: 5 -0.112509036134E+03 -0.63025E-05 -0.78590E-05 240 0.314E-02
171 F= -.11250904E+03 E0= -.11250759E+03 d E =-.348820E-03 mag= 1.9038
curvature: -1.99 expect dE=-0.272E-02 dE for cont linesearch -0.484E-05
trial: gam= 1.48022 g(F)= 0.137E-02 g(S)= 0.000E+00 ort = 0.922E-04 (trialstep = 0.129E+00)
search vector abs. value= 0.928E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509175558E+03 -0.14573E-03 -0.13212E-02 232 0.438E-01 0.683E-02
DAV: 2 -0.112509020857E+03 0.15470E-03 -0.65446E-04 248 0.891E-02 0.145E-01
DAV: 3 -0.112509132068E+03 -0.11121E-03 -0.17689E-04 232 0.466E-02 0.454E-02
DAV: 4 -0.112509200988E+03 -0.68921E-04 -0.76474E-05 248 0.271E-02 0.411E-02
DAV: 5 -0.112509220731E+03 -0.19743E-04 -0.15210E-05 224 0.158E-02 0.943E-03
DAV: 6 -0.112509241141E+03 -0.20410E-04 -0.39329E-06 188 0.745E-03 0.420E-03
DAV: 7 -0.112509249143E+03 -0.80021E-05 -0.80969E-07 192 0.324E-03
172 F= -.11250925E+03 E0= -.11250828E+03 d E =-.213009E-03 mag= 1.9034
trial-energy change: -0.000213 1 .order -0.000160 -0.000195 -0.000125
step: 0.3601(harm= 0.3601) dis= 0.00272 next Energy= -112.509307 (dE=-0.271E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509348524E+03 -0.10738E-03 -0.42569E-02 240 0.786E-01 0.943E-02
DAV: 2 -0.112508951102E+03 0.39742E-03 -0.13247E-03 248 0.130E-01 0.176E-01
DAV: 3 -0.112509221647E+03 -0.27055E-03 -0.26076E-04 224 0.577E-02 0.590E-02
DAV: 4 -0.112509356733E+03 -0.13509E-03 -0.13829E-04 248 0.371E-02 0.669E-02
DAV: 5 -0.112509357448E+03 -0.71519E-06 -0.47400E-05 240 0.264E-02
173 F= -.11250936E+03 E0= -.11250853E+03 d E =-.321314E-03 mag= 1.9030
curvature: -1.11 expect dE=-0.714E-03 dE for cont linesearch -0.138E-04
ZBRENT: increasing intervall
opt : 0.8215 next Energy= -112.509226 (dE=-0.190E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509054990E+03 0.30174E-03 -0.16965E-01 228 0.157E+00 0.195E-01
DAV: 2 -0.112507724482E+03 0.13305E-02 -0.53829E-03 240 0.261E-01 0.356E-01
DAV: 3 -0.112508682972E+03 -0.95849E-03 -0.11017E-03 224 0.118E-01 0.124E-01
DAV: 4 -0.112509084700E+03 -0.40173E-03 -0.62088E-04 244 0.780E-02 0.148E-01
DAV: 5 -0.112509082757E+03 0.19431E-05 -0.20164E-04 240 0.539E-02 0.454E-02
DAV: 6 -0.112509196667E+03 -0.11391E-03 -0.51737E-05 228 0.265E-02 0.132E-02
DAV: 7 -0.112509234390E+03 -0.37723E-04 -0.79604E-06 216 0.103E-02 0.648E-03
DAV: 8 -0.112509260983E+03 -0.26593E-04 -0.22591E-06 192 0.602E-03 0.372E-03
DAV: 9 -0.112509279927E+03 -0.18944E-04 -0.70685E-07 200 0.334E-03 0.218E-03
DAV: 10 -0.112509295695E+03 -0.15769E-04 -0.43729E-07 192 0.203E-03 0.974E-04
DAV: 11 -0.112509300258E+03 -0.45631E-05 -0.15151E-07 240 0.115E-03
174 F= -.11250930E+03 E0= -.11250826E+03 d E =-.264125E-03 mag= 1.9018
curvature: 10.60 expect dE= 0.349E-01 dE for cont linesearch 0.777E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4946 next Energy= -112.509380 (dE=-0.344E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509311256E+03 -0.15561E-04 -0.85470E-02 240 0.111E+00 0.130E-01
DAV: 2 -0.112508826455E+03 0.48480E-03 -0.26115E-03 236 0.181E-01 0.249E-01
DAV: 3 -0.112509134858E+03 -0.30840E-03 -0.49350E-04 224 0.793E-02 0.737E-02
DAV: 4 -0.112509336018E+03 -0.20116E-03 -0.22317E-04 244 0.480E-02 0.790E-02
DAV: 5 -0.112509373937E+03 -0.37919E-04 -0.84818E-05 244 0.354E-02 0.407E-02
DAV: 6 -0.112509398256E+03 -0.24319E-04 -0.23935E-05 236 0.179E-02 0.101E-02
DAV: 7 -0.112509432910E+03 -0.34655E-04 -0.42404E-06 192 0.752E-03 0.439E-03
DAV: 8 -0.112509446340E+03 -0.13430E-04 -0.12088E-06 200 0.404E-03 0.286E-03
DAV: 9 -0.112509452114E+03 -0.57736E-05 -0.32569E-07 200 0.223E-03
175 F= -.11250945E+03 E0= -.11250846E+03 d E =-.415980E-03 mag= 1.9022
curvature: -0.31 expect dE=-0.326E-03 dE for cont linesearch -0.186E-07
trial: gam= 0.77518 g(F)= 0.105E-02 g(S)= 0.000E+00 ort = 0.235E-04 (trialstep = 0.202E+00)
search vector abs. value= 0.666E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509614257E+03 -0.16792E-03 -0.20059E-02 240 0.524E-01 0.519E-02
DAV: 2 -0.112509477438E+03 0.13682E-03 -0.45665E-04 248 0.732E-02 0.772E-02
DAV: 3 -0.112509596902E+03 -0.11946E-03 -0.59471E-05 236 0.283E-02 0.257E-02
DAV: 4 -0.112509642846E+03 -0.45943E-04 -0.29459E-05 256 0.181E-02 0.363E-02
DAV: 5 -0.112509629267E+03 0.13579E-04 -0.19046E-05 236 0.161E-02 0.239E-02
DAV: 6 -0.112509644734E+03 -0.15467E-04 -0.50010E-06 200 0.930E-03 0.300E-03
DAV: 7 -0.112509648866E+03 -0.41315E-05 -0.95182E-07 200 0.351E-03
176 F= -.11250965E+03 E0= -.11250863E+03 d E =-.196752E-03 mag= 1.9019
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000197 1 .order -0.000192 -0.000216 -0.000169
step: 0.8100(harm= 0.9353) dis= 0.00593 next Energy= -112.509950 (dE=-0.498E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509618446E+03 0.26288E-04 -0.18055E-01 224 0.157E+00 0.157E-01
DAV: 2 -0.112508800073E+03 0.81837E-03 -0.41147E-03 240 0.220E-01 0.232E-01
DAV: 3 -0.112509566224E+03 -0.76615E-03 -0.53720E-04 228 0.841E-02 0.800E-02
DAV: 4 -0.112509813503E+03 -0.24728E-03 -0.28621E-04 248 0.557E-02 0.119E-01
DAV: 5 -0.112509760037E+03 0.53466E-04 -0.17805E-04 240 0.486E-02 0.684E-02
DAV: 6 -0.112509852230E+03 -0.92193E-04 -0.47832E-05 232 0.270E-02 0.906E-03
DAV: 7 -0.112509884786E+03 -0.32556E-04 -0.59310E-06 192 0.933E-03 0.483E-03
DAV: 8 -0.112509909098E+03 -0.24312E-04 -0.18454E-06 188 0.502E-03 0.221E-03
DAV: 9 -0.112509921160E+03 -0.12063E-04 -0.53326E-07 216 0.275E-03 0.132E-03
DAV: 10 -0.112509928063E+03 -0.69025E-05 -0.22208E-07 208 0.153E-03
177 F= -.11250993E+03 E0= -.11250887E+03 d E =-.475949E-03 mag= 1.9011
curvature: -2.84 expect dE=-0.402E-02 dE for cont linesearch -0.102E-04
trial: gam= 1.26222 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.155E-03 (trialstep = 0.174E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112510121529E+03 -0.20037E-03 -0.31239E-02 264 0.652E-01 0.561E-02
DAV: 2 -0.112510065821E+03 0.55709E-04 -0.63119E-04 248 0.850E-02 0.377E-02
DAV: 3 -0.112510146881E+03 -0.81061E-04 -0.35469E-05 236 0.254E-02 0.247E-02
DAV: 4 -0.112510151248E+03 -0.43668E-05 -0.12880E-05 208 0.135E-02
178 F= -.11251015E+03 E0= -.11250915E+03 d E =-.223185E-03 mag= 1.9010
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000223 1 .order -0.000253 -0.000280 -0.000226
step: 0.6949(harm= 0.8936) dis= 0.00725 next Energy= -112.510649 (dE=-0.721E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112510006427E+03 0.14045E-03 -0.28006E-01 240 0.195E+00 0.165E-01
DAV: 2 -0.112509714569E+03 0.29186E-03 -0.54825E-03 236 0.249E-01 0.909E-02
DAV: 3 -0.112510292032E+03 -0.57746E-03 -0.19803E-04 248 0.634E-02 0.559E-02
DAV: 4 -0.112510341803E+03 -0.49771E-04 -0.15121E-04 248 0.474E-02 0.576E-02
DAV: 5 -0.112510399223E+03 -0.57420E-04 -0.59076E-05 236 0.285E-02 0.194E-02
DAV: 6 -0.112510457011E+03 -0.57787E-04 -0.14017E-05 216 0.148E-02 0.195E-02
DAV: 7 -0.112510478642E+03 -0.21631E-04 -0.65902E-06 192 0.111E-02 0.144E-02
DAV: 8 -0.112510515220E+03 -0.36578E-04 -0.29600E-06 168 0.655E-03 0.281E-03
DAV: 9 -0.112510534515E+03 -0.19295E-04 -0.78450E-07 208 0.317E-03 0.170E-03
DAV: 10 -0.112510548953E+03 -0.14438E-04 -0.26753E-07 200 0.190E-03 0.104E-03
DAV: 11 -0.112510560986E+03 -0.12032E-04 -0.14620E-07 200 0.131E-03 0.681E-04
DAV: 12 -0.112510570487E+03 -0.95017E-05 -0.82676E-08 224 0.905E-04
179 F= -.11251057E+03 E0= -.11250947E+03 d E =-.642424E-03 mag= 1.9002
curvature: -3.18 expect dE=-0.224E-02 dE for cont linesearch -0.182E-04
ZBRENT: extrapolating
opt : 0.8295 next Energy= -112.510588 (dE=-0.660E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112510559225E+03 0.17611E-05 -0.18743E-02 240 0.505E-01 0.437E-02
DAV: 2 -0.112510521976E+03 0.37249E-04 -0.38110E-04 240 0.660E-02 0.304E-02
DAV: 3 -0.112510573915E+03 -0.51939E-04 -0.22285E-05 228 0.201E-02 0.193E-02
DAV: 4 -0.112510577670E+03 -0.37555E-05 -0.76247E-06 200 0.106E-02
180 F= -.11251058E+03 E0= -.11250953E+03 d E =-.649607E-03 mag= 1.9001
curvature: -3.13 expect dE=-0.343E-02 dE for cont linesearch -0.232E-06
trial: gam= 1.01996 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.303E-04 (trialstep = 0.269E+00)
search vector abs. value= 0.141E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112510661009E+03 -0.87094E-04 -0.81374E-02 248 0.105E+00 0.838E-02
DAV: 2 -0.112510552835E+03 0.10817E-03 -0.15400E-03 236 0.130E-01 0.484E-02
DAV: 3 -0.112510777100E+03 -0.22426E-03 -0.53142E-05 220 0.321E-02 0.304E-02
DAV: 4 -0.112510793089E+03 -0.15989E-04 -0.54071E-05 240 0.290E-02 0.461E-02
DAV: 5 -0.112510794029E+03 -0.93936E-06 -0.20082E-05 228 0.162E-02
181 F= -.11251079E+03 E0= -.11250955E+03 d E =-.216358E-03 mag= 1.8997
trial-energy change: -0.000216 1 .order -0.000241 -0.000303 -0.000180
step: 0.6636(harm= 0.6636) dis= 0.00679 next Energy= -112.510951 (dE=-0.373E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112510606681E+03 0.18641E-03 -0.17603E-01 256 0.155E+00 0.129E-01
DAV: 2 -0.112510432449E+03 0.17423E-03 -0.35773E-03 236 0.200E-01 0.139E-01
DAV: 3 -0.112510795536E+03 -0.36309E-03 -0.29159E-04 244 0.644E-02 0.539E-02
DAV: 4 -0.112510855244E+03 -0.59708E-04 -0.60644E-05 256 0.311E-02 0.547E-02
DAV: 5 -0.112510935391E+03 -0.80147E-04 -0.14224E-04 236 0.434E-02 0.101E-01
DAV: 6 -0.112510871385E+03 0.64006E-04 -0.62726E-05 236 0.287E-02 0.101E-02
DAV: 7 -0.112510937918E+03 -0.66532E-04 -0.71405E-06 176 0.111E-02 0.451E-03
DAV: 8 -0.112510960729E+03 -0.22812E-04 -0.19664E-06 188 0.526E-03 0.209E-03
DAV: 9 -0.112510973502E+03 -0.12773E-04 -0.51378E-07 216 0.266E-03 0.148E-03
DAV: 10 -0.112510983077E+03 -0.95745E-05 -0.20746E-07 208 0.163E-03
182 F= -.11251098E+03 E0= -.11250984E+03 d E =-.405407E-03 mag= 1.8992
curvature: -4.15 expect dE=-0.602E-02 dE for cont linesearch -0.349E-05
trial: gam= 1.11947 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.253E+00)
search vector abs. value= 0.193E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511136964E+03 -0.16346E-03 -0.88569E-02 256 0.108E+00 0.931E-02
DAV: 2 -0.112510969305E+03 0.16766E-03 -0.17924E-03 248 0.140E-01 0.834E-02
DAV: 3 -0.112511245666E+03 -0.27636E-03 -0.13384E-04 232 0.444E-02 0.366E-02
DAV: 4 -0.112511277729E+03 -0.32063E-04 -0.36941E-05 248 0.232E-02 0.381E-02
DAV: 5 -0.112511245508E+03 0.32221E-04 -0.56350E-05 244 0.274E-02 0.722E-02
DAV: 6 -0.112511264879E+03 -0.19371E-04 -0.33790E-05 240 0.215E-02 0.847E-03
DAV: 7 -0.112511293597E+03 -0.28718E-04 -0.42757E-06 216 0.780E-03 0.329E-03
DAV: 8 -0.112511303714E+03 -0.10117E-04 -0.76884E-07 208 0.347E-03 0.165E-03
DAV: 9 -0.112511309040E+03 -0.53264E-05 -0.22462E-07 208 0.190E-03
183 F= -.11251131E+03 E0= -.11251015E+03 d E =-.325963E-03 mag= 1.8986
trial-energy change: -0.000326 1 .order -0.000320 -0.000398 -0.000242
step: 0.6450(harm= 0.6450) dis= 0.00655 next Energy= -112.511490 (dE=-0.507E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511082720E+03 0.22099E-03 -0.21180E-01 232 0.168E+00 0.144E-01
DAV: 2 -0.112510786682E+03 0.29604E-03 -0.42675E-03 244 0.216E-01 0.126E-01
DAV: 3 -0.112511353821E+03 -0.56714E-03 -0.30989E-04 232 0.672E-02 0.562E-02
DAV: 4 -0.112511418365E+03 -0.64545E-04 -0.87072E-05 248 0.355E-02 0.587E-02
DAV: 5 -0.112511362943E+03 0.55423E-04 -0.13437E-04 244 0.421E-02 0.111E-01
DAV: 6 -0.112511391742E+03 -0.28800E-04 -0.79230E-05 248 0.328E-02 0.143E-02
DAV: 7 -0.112511452218E+03 -0.60475E-04 -0.11071E-05 224 0.119E-02 0.539E-03
DAV: 8 -0.112511469603E+03 -0.17385E-04 -0.13555E-06 208 0.509E-03 0.276E-03
DAV: 9 -0.112511478133E+03 -0.85298E-05 -0.54304E-07 192 0.298E-03
184 F= -.11251148E+03 E0= -.11251028E+03 d E =-.495056E-03 mag= 1.8978
curvature: -3.97 expect dE=-0.449E-02 dE for cont linesearch -0.161E-06
trial: gam= 0.93320 g(F)= 0.113E-02 g(S)= 0.000E+00 ort =-0.280E-04 (trialstep = 0.332E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511527090E+03 -0.57487E-04 -0.13661E-01 240 0.136E+00 0.120E-01
DAV: 2 -0.112511263248E+03 0.26384E-03 -0.27494E-03 244 0.177E-01 0.144E-01
DAV: 3 -0.112511640830E+03 -0.37758E-03 -0.26898E-04 232 0.614E-02 0.491E-02
DAV: 4 -0.112511718771E+03 -0.77941E-04 -0.11048E-04 248 0.380E-02 0.719E-02
DAV: 5 -0.112511691634E+03 0.27137E-04 -0.11005E-04 240 0.386E-02 0.797E-02
DAV: 6 -0.112511723304E+03 -0.31669E-04 -0.45784E-05 232 0.258E-02 0.701E-03
DAV: 7 -0.112511751679E+03 -0.28375E-04 -0.57938E-06 200 0.904E-03 0.401E-03
DAV: 8 -0.112511762926E+03 -0.11247E-04 -0.10914E-06 180 0.395E-03 0.247E-03
DAV: 9 -0.112511768452E+03 -0.55260E-05 -0.33897E-07 216 0.215E-03
185 F= -.11251177E+03 E0= -.11251055E+03 d E =-.290319E-03 mag= 1.8972
trial-energy change: -0.000290 1 .order -0.000283 -0.000367 -0.000200
step: 0.7302(harm= 0.7302) dis= 0.00658 next Energy= -112.511882 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511546700E+03 0.21623E-03 -0.19728E-01 224 0.163E+00 0.144E-01
DAV: 2 -0.112511186917E+03 0.35978E-03 -0.39644E-03 244 0.212E-01 0.173E-01
DAV: 3 -0.112511716247E+03 -0.52933E-03 -0.38694E-04 240 0.734E-02 0.591E-02
DAV: 4 -0.112511824115E+03 -0.10787E-03 -0.16024E-04 236 0.457E-02 0.878E-02
DAV: 5 -0.112511781188E+03 0.42927E-04 -0.16059E-04 232 0.465E-02 0.953E-02
DAV: 6 -0.112511826858E+03 -0.45670E-04 -0.65748E-05 228 0.309E-02 0.858E-03
DAV: 7 -0.112511865278E+03 -0.38420E-04 -0.89504E-06 208 0.109E-02 0.502E-03
DAV: 8 -0.112511878007E+03 -0.12729E-04 -0.12137E-06 188 0.439E-03 0.342E-03
DAV: 9 -0.112511884535E+03 -0.65278E-05 -0.44788E-07 200 0.262E-03
186 F= -.11251188E+03 E0= -.11251065E+03 d E =-.406402E-03 mag= 1.8967
curvature: -5.91 expect dE=-0.752E-02 dE for cont linesearch -0.106E-07
trial: gam= 0.96831 g(F)= 0.127E-02 g(S)= 0.000E+00 ort =-0.567E-05 (trialstep = 0.408E+00)
search vector abs. value= 0.181E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511913230E+03 -0.35222E-04 -0.19851E-01 224 0.167E+00 0.133E-01
DAV: 2 -0.112511685338E+03 0.22789E-03 -0.36519E-03 244 0.207E-01 0.135E-01
DAV: 3 -0.112512076201E+03 -0.39086E-03 -0.32068E-04 240 0.682E-02 0.594E-02
DAV: 4 -0.112512100123E+03 -0.23922E-04 -0.80782E-05 248 0.367E-02 0.504E-02
DAV: 5 -0.112512144354E+03 -0.44232E-04 -0.13734E-04 240 0.438E-02 0.977E-02
DAV: 6 -0.112512121416E+03 0.22938E-04 -0.65581E-05 232 0.294E-02 0.118E-02
DAV: 7 -0.112512179241E+03 -0.57825E-04 -0.83177E-06 184 0.115E-02 0.615E-03
DAV: 8 -0.112512202528E+03 -0.23288E-04 -0.20218E-06 196 0.537E-03 0.279E-03
DAV: 9 -0.112512212750E+03 -0.10222E-04 -0.55815E-07 192 0.270E-03 0.100E-03
DAV: 10 -0.112512218445E+03 -0.56947E-05 -0.17321E-07 216 0.142E-03
187 F= -.11251222E+03 E0= -.11251097E+03 d E =-.333910E-03 mag= 1.8963
trial-energy change: -0.000334 1 .order -0.000340 -0.000517 -0.000163
step: 0.5965(harm= 0.5965) dis= 0.00534 next Energy= -112.512262 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112512193816E+03 0.18934E-04 -0.42331E-02 240 0.770E-01 0.615E-02
DAV: 2 -0.112512134719E+03 0.59097E-04 -0.77994E-04 248 0.960E-02 0.624E-02
DAV: 3 -0.112512224788E+03 -0.90069E-04 -0.68853E-05 232 0.318E-02 0.277E-02
DAV: 4 -0.112512228235E+03 -0.34467E-05 -0.16727E-05 232 0.170E-02
188 F= -.11251223E+03 E0= -.11251084E+03 d E =-.343699E-03 mag= 1.8961
curvature: -4.25 expect dE=-0.310E-02 dE for cont linesearch -0.837E-07
trial: gam= 0.55641 g(F)= 0.729E-03 g(S)= 0.000E+00 ort = 0.189E-04 (trialstep = 0.446E+00)
search vector abs. value= 0.634E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112512385437E+03 -0.16065E-03 -0.60012E-02 244 0.941E-01 0.774E-02
DAV: 2 -0.112512366956E+03 0.18480E-04 -0.10031E-03 228 0.112E-01 0.475E-02
DAV: 3 -0.112512430156E+03 -0.63199E-04 -0.45364E-05 248 0.291E-02 0.273E-02
DAV: 4 -0.112512446348E+03 -0.16192E-04 -0.29466E-05 248 0.227E-02 0.324E-02
DAV: 5 -0.112512457954E+03 -0.11606E-04 -0.11464E-05 240 0.132E-02 0.731E-03
DAV: 6 -0.112512475296E+03 -0.17342E-04 -0.29683E-06 192 0.663E-03 0.139E-02
DAV: 7 -0.112512484365E+03 -0.90684E-05 -0.22067E-06 184 0.567E-03
189 F= -.11251248E+03 E0= -.11251126E+03 d E =-.256130E-03 mag= 1.8958
trial-energy change: -0.000256 1 .order -0.000248 -0.000330 -0.000166
step: 0.8999(harm= 0.8999) dis= 0.00541 next Energy= -112.512561 (dE=-0.333E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112512498149E+03 -0.22852E-04 -0.62738E-02 224 0.962E-01 0.813E-02
DAV: 2 -0.112512366184E+03 0.13197E-03 -0.11238E-03 248 0.119E-01 0.963E-02
DAV: 3 -0.112512515814E+03 -0.14963E-03 -0.11867E-04 232 0.404E-02 0.382E-02
DAV: 4 -0.112512538394E+03 -0.22580E-04 -0.46847E-05 240 0.254E-02 0.523E-02
DAV: 5 -0.112512533856E+03 0.45383E-05 -0.66913E-05 232 0.293E-02
190 F= -.11251253E+03 E0= -.11251170E+03 d E =-.305621E-03 mag= 1.8955
curvature: -3.86 expect dE=-0.502E-02 dE for cont linesearch -0.130E-06
trial: gam= 1.80682 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.146E-04 (trialstep = 0.155E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112512681247E+03 -0.14285E-03 -0.23615E-02 228 0.595E-01 0.502E-02
DAV: 2 -0.112512694696E+03 -0.13449E-04 -0.47218E-04 252 0.782E-02 0.566E-02
DAV: 3 -0.112512702107E+03 -0.74114E-05 -0.46892E-05 236 0.267E-02
191 F= -.11251270E+03 E0= -.11251142E+03 d E =-.168251E-03 mag= 1.8953
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000168 1 .order -0.000174 -0.000198 -0.000150
step: 0.6201(harm= 0.6457) dis= 0.00728 next Energy= -112.512946 (dE=-0.412E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112512650061E+03 0.44635E-04 -0.21267E-01 224 0.178E+00 0.170E-01
DAV: 2 -0.112512427595E+03 0.22247E-03 -0.42674E-03 224 0.240E-01 0.209E-01
DAV: 3 -0.112512613937E+03 -0.18634E-03 -0.53835E-04 224 0.880E-02 0.749E-02
DAV: 4 -0.112512692905E+03 -0.78968E-04 -0.27663E-04 248 0.593E-02 0.116E-01
DAV: 5 -0.112512708260E+03 -0.15355E-04 -0.26636E-04 236 0.604E-02 0.119E-01
DAV: 6 -0.112512747809E+03 -0.39549E-04 -0.92593E-05 232 0.367E-02 0.110E-02
DAV: 7 -0.112512843853E+03 -0.96044E-04 -0.11774E-05 200 0.128E-02 0.567E-03
DAV: 8 -0.112512880077E+03 -0.36224E-04 -0.18691E-06 188 0.544E-03 0.423E-03
DAV: 9 -0.112512901685E+03 -0.21608E-04 -0.78648E-07 208 0.324E-03 0.124E-03
DAV: 10 -0.112512916027E+03 -0.14342E-04 -0.26904E-07 208 0.170E-03 0.116E-03
DAV: 11 -0.112512924323E+03 -0.82965E-05 -0.87169E-08 224 0.921E-04
192 F= -.11251292E+03 E0= -.11251162E+03 d E =-.390467E-03 mag= 1.8950
curvature: -5.54 expect dE=-0.549E-02 dE for cont linesearch -0.162E-05
trial: gam= 0.76402 g(F)= 0.991E-03 g(S)= 0.000E+00 ort =-0.801E-04 (trialstep = 0.248E+00)
search vector abs. value= 0.137E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112513100988E+03 -0.18496E-03 -0.35245E-02 232 0.721E-01 0.503E-02
DAV: 2 -0.112513118384E+03 -0.17396E-04 -0.51847E-04 248 0.814E-02 0.400E-02
DAV: 3 -0.112513125361E+03 -0.69768E-05 -0.40899E-05 240 0.254E-02
193 F= -.11251313E+03 E0= -.11251193E+03 d E =-.201038E-03 mag= 1.8949
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000201 1 .order -0.000212 -0.000231 -0.000193
step: 0.9921(harm= 1.5108) dis= 0.00885 next Energy= -112.513627 (dE=-0.703E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112513129255E+03 -0.10871E-04 -0.31545E-01 236 0.216E+00 0.161E-01
DAV: 2 -0.112513189235E+03 -0.59980E-04 -0.46460E-03 248 0.245E-01 0.148E-01
DAV: 3 -0.112513261670E+03 -0.72435E-04 -0.41061E-04 236 0.792E-02 0.967E-02
DAV: 4 -0.112513282037E+03 -0.20367E-04 -0.16481E-04 264 0.506E-02 0.778E-02
DAV: 5 -0.112513410743E+03 -0.12871E-03 -0.24035E-04 236 0.554E-02 0.108E-01
DAV: 6 -0.112513374747E+03 0.35995E-04 -0.85643E-05 240 0.333E-02 0.160E-02
DAV: 7 -0.112513441979E+03 -0.67231E-04 -0.89708E-06 192 0.125E-02 0.532E-03
DAV: 8 -0.112513462546E+03 -0.20567E-04 -0.28223E-06 188 0.656E-03 0.389E-03
DAV: 9 -0.112513472256E+03 -0.97104E-05 -0.82514E-07 208 0.332E-03
194 F= -.11251347E+03 E0= -.11251217E+03 d E =-.547933E-03 mag= 1.8947
curvature: -9.24 expect dE=-0.145E-01 dE for cont linesearch -0.110E-04
trial: gam= 1.33860 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.128E-03 (trialstep = 0.205E+00)
search vector abs. value= 0.264E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112513739658E+03 -0.27711E-03 -0.40841E-02 256 0.778E-01 0.589E-02
DAV: 2 -0.112513763202E+03 -0.23544E-04 -0.65159E-04 232 0.920E-02 0.363E-02
DAV: 3 -0.112513765715E+03 -0.25134E-05 -0.26602E-05 240 0.235E-02
195 F= -.11251377E+03 E0= -.11251251E+03 d E =-.293459E-03 mag= 1.8948
trial-energy change: -0.000293 1 .order -0.000308 -0.000357 -0.000260
step: 0.7533(harm= 0.7533) dis= 0.00880 next Energy= -112.514126 (dE=-0.654E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112513779764E+03 -0.16562E-04 -0.28842E-01 240 0.207E+00 0.167E-01
DAV: 2 -0.112513868123E+03 -0.88358E-04 -0.46627E-03 244 0.250E-01 0.117E-01
DAV: 3 -0.112513944488E+03 -0.76365E-04 -0.28291E-04 236 0.688E-02 0.696E-02
DAV: 4 -0.112513981710E+03 -0.37222E-04 -0.18786E-04 240 0.539E-02 0.939E-02
DAV: 5 -0.112513933659E+03 0.48051E-04 -0.17619E-04 236 0.495E-02 0.819E-02
DAV: 6 -0.112514004177E+03 -0.70518E-04 -0.57718E-05 228 0.296E-02 0.175E-02
DAV: 7 -0.112514048500E+03 -0.44323E-04 -0.12140E-05 208 0.128E-02 0.809E-03
DAV: 8 -0.112514066721E+03 -0.18222E-04 -0.19062E-06 200 0.634E-03 0.313E-03
DAV: 9 -0.112514079159E+03 -0.12438E-04 -0.95802E-07 184 0.376E-03 0.194E-03
DAV: 10 -0.112514086582E+03 -0.74230E-05 -0.35716E-07 224 0.215E-03
196 F= -.11251409E+03 E0= -.11251280E+03 d E =-.614326E-03 mag= 1.8949
curvature: -5.73 expect dE=-0.811E-02 dE for cont linesearch -0.348E-05
trial: gam= 1.27519 g(F)= 0.141E-02 g(S)= 0.000E+00 ort =-0.127E-03 (trialstep = 0.189E+00)
search vector abs. value= 0.441E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112514228657E+03 -0.14950E-03 -0.56315E-02 224 0.902E-01 0.661E-02
DAV: 2 -0.112514260914E+03 -0.32257E-04 -0.84219E-04 224 0.103E-01 0.422E-02
DAV: 3 -0.112514243050E+03 0.17864E-04 -0.47579E-05 256 0.293E-02 0.229E-02
DAV: 4 -0.112514249144E+03 -0.60934E-05 -0.30719E-05 232 0.234E-02
197 F= -.11251425E+03 E0= -.11251280E+03 d E =-.162561E-03 mag= 1.8951
trial-energy change: -0.000163 1 .order -0.000189 -0.000237 -0.000141
step: 0.4657(harm= 0.4657) dis= 0.00668 next Energy= -112.514378 (dE=-0.292E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112514253447E+03 -0.10397E-04 -0.12073E-01 228 0.132E+00 0.988E-02
DAV: 2 -0.112514338275E+03 -0.84828E-04 -0.18391E-03 240 0.153E-01 0.656E-02
DAV: 3 -0.112514306906E+03 0.31368E-04 -0.11125E-04 236 0.451E-02 0.518E-02
DAV: 4 -0.112514307439E+03 -0.53297E-06 -0.71629E-05 228 0.309E-02
198 F= -.11251431E+03 E0= -.11251300E+03 d E =-.220857E-03 mag= 1.8954
curvature: -8.19 expect dE=-0.103E-01 dE for cont linesearch -0.106E-06
trial: gam= 0.48331 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.239E-04 (trialstep = 0.244E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112514550525E+03 -0.24362E-03 -0.26286E-02 244 0.607E-01 0.542E-02
DAV: 2 -0.112514620703E+03 -0.70178E-04 -0.47998E-04 240 0.802E-02 0.653E-02
DAV: 3 -0.112514618379E+03 0.23233E-05 -0.60982E-05 224 0.289E-02
199 F= -.11251462E+03 E0= -.11251334E+03 d E =-.310940E-03 mag= 1.8955
trial-energy change: -0.000311 1 .order -0.000261 -0.000311 -0.000210
step: 0.7572(harm= 0.7572) dis= 0.00494 next Energy= -112.514789 (dE=-0.481E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112514706967E+03 -0.86265E-04 -0.11611E-01 248 0.127E+00 0.101E-01
DAV: 2 -0.112514794613E+03 -0.87646E-04 -0.17670E-03 240 0.152E-01 0.801E-02
DAV: 3 -0.112514765084E+03 0.29530E-04 -0.14867E-04 232 0.482E-02 0.547E-02
DAV: 4 -0.112514800542E+03 -0.35459E-04 -0.72087E-05 236 0.317E-02 0.394E-02
DAV: 5 -0.112514796737E+03 0.38055E-05 -0.66572E-05 236 0.292E-02
200 F= -.11251480E+03 E0= -.11251302E+03 d E =-.489297E-03 mag= 1.8959
curvature: -3.45 expect dE=-0.627E-02 dE for cont linesearch -0.384E-05
trial: gam= 1.62204 g(F)= 0.182E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.126E+00)
search vector abs. value= 0.319E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112514951607E+03 -0.15106E-03 -0.16526E-02 232 0.487E-01 0.439E-02
DAV: 2 -0.112514948508E+03 0.30990E-05 -0.34113E-04 260 0.675E-02 0.687E-02
DAV: 3 -0.112514981640E+03 -0.33131E-04 -0.48394E-05 232 0.255E-02 0.235E-02
DAV: 4 -0.112515007654E+03 -0.26014E-04 -0.31108E-05 236 0.195E-02 0.460E-02
DAV: 5 -0.112514993754E+03 0.13899E-04 -0.25320E-05 244 0.185E-02 0.198E-02
DAV: 6 -0.112515013601E+03 -0.19846E-04 -0.41723E-06 188 0.811E-03 0.272E-03
DAV: 7 -0.112515014027E+03 -0.42570E-06 -0.66123E-07 208 0.299E-03
201 F= -.11251501E+03 E0= -.11251377E+03 d E =-.217290E-03 mag= 1.8960
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000217 1 .order -0.000182 -0.000206 -0.000157
step: 0.5034(harm= 0.5331) dis= 0.00573 next Energy= -112.515233 (dE=-0.436E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112515194075E+03 -0.18047E-03 -0.14889E-01 224 0.146E+00 0.123E-01
DAV: 2 -0.112515045401E+03 0.14867E-03 -0.25807E-03 260 0.186E-01 0.160E-01
DAV: 3 -0.112515218877E+03 -0.17348E-03 -0.29337E-04 224 0.631E-02 0.630E-02
DAV: 4 -0.112515298533E+03 -0.79656E-04 -0.20346E-04 244 0.502E-02 0.125E-01
DAV: 5 -0.112515258296E+03 0.40237E-04 -0.20462E-04 240 0.511E-02 0.648E-02
DAV: 6 -0.112515305315E+03 -0.47018E-04 -0.32582E-05 236 0.228E-02 0.699E-03
DAV: 7 -0.112515317017E+03 -0.11702E-04 -0.47397E-06 200 0.808E-03 0.301E-03
DAV: 8 -0.112515325409E+03 -0.83916E-05 -0.14233E-06 172 0.379E-03
202 F= -.11251533E+03 E0= -.11251408E+03 d E =-.528672E-03 mag= 1.8960
curvature: -5.17 expect dE=-0.724E-02 dE for cont linesearch -0.224E-04
ZBRENT: extrapolating
opt : 0.6632 next Energy= -112.515355 (dE=-0.558E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112515337377E+03 -0.20360E-04 -0.26728E-02 248 0.618E-01 0.528E-02
DAV: 2 -0.112515293692E+03 0.43685E-04 -0.46999E-04 264 0.795E-02 0.703E-02
DAV: 3 -0.112515340959E+03 -0.47267E-04 -0.55035E-05 232 0.274E-02 0.270E-02
DAV: 4 -0.112515364870E+03 -0.23911E-04 -0.37477E-05 248 0.216E-02 0.523E-02
DAV: 5 -0.112515353166E+03 0.11703E-04 -0.36461E-05 240 0.218E-02 0.269E-02
DAV: 6 -0.112515364372E+03 -0.11206E-04 -0.55713E-06 188 0.101E-02 0.320E-03
DAV: 7 -0.112515366054E+03 -0.16820E-05 -0.11189E-06 184 0.379E-03
203 F= -.11251537E+03 E0= -.11251411E+03 d E =-.569317E-03 mag= 1.8961
curvature: -6.86 expect dE=-0.117E-01 dE for cont linesearch -0.832E-08
trial: gam= 0.58960 g(F)= 0.170E-02 g(S)= 0.000E+00 ort =-0.622E-05 (trialstep = 0.233E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112515637916E+03 -0.27354E-03 -0.29835E-02 232 0.678E-01 0.877E-02
DAV: 2 -0.112515485691E+03 0.15222E-03 -0.10490E-03 240 0.119E-01 0.165E-01
DAV: 3 -0.112515550202E+03 -0.64511E-04 -0.24183E-04 232 0.546E-02 0.462E-02
DAV: 4 -0.112515613079E+03 -0.62877E-04 -0.11433E-04 252 0.359E-02 0.644E-02
DAV: 5 -0.112515620486E+03 -0.74072E-05 -0.46501E-05 236 0.268E-02
204 F= -.11251562E+03 E0= -.11251425E+03 d E =-.254432E-03 mag= 1.8965
trial-energy change: -0.000254 1 .order -0.000288 -0.000396 -0.000180
step: 0.4279(harm= 0.4279) dis= 0.00318 next Energy= -112.515729 (dE=-0.363E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112515703040E+03 -0.89961E-04 -0.20538E-02 232 0.564E-01 0.751E-02
DAV: 2 -0.112515616658E+03 0.86381E-04 -0.71788E-04 232 0.985E-02 0.134E-01
DAV: 3 -0.112515660370E+03 -0.43712E-04 -0.16772E-04 228 0.456E-02 0.374E-02
DAV: 4 -0.112515692320E+03 -0.31950E-04 -0.80498E-05 252 0.302E-02 0.559E-02
DAV: 5 -0.112515701415E+03 -0.90951E-05 -0.34374E-05 224 0.228E-02
205 F= -.11251570E+03 E0= -.11251437E+03 d E =-.335361E-03 mag= 1.8969
curvature: -1.61 expect dE=-0.141E-02 dE for cont linesearch -0.203E-06
trial: gam= 0.49339 g(F)= 0.877E-03 g(S)= 0.000E+00 ort = 0.401E-04 (trialstep = 0.272E+00)
search vector abs. value= 0.403E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112515899883E+03 -0.20756E-03 -0.15462E-02 228 0.493E-01 0.628E-02
DAV: 2 -0.112515834508E+03 0.65375E-04 -0.52624E-04 236 0.841E-02 0.127E-01
DAV: 3 -0.112515861038E+03 -0.26530E-04 -0.12759E-04 232 0.403E-02 0.397E-02
DAV: 4 -0.112515885738E+03 -0.24700E-04 -0.67189E-05 244 0.274E-02 0.449E-02
DAV: 5 -0.112515905098E+03 -0.19361E-04 -0.22920E-05 236 0.188E-02 0.142E-02
DAV: 6 -0.112515909214E+03 -0.41155E-05 -0.38532E-06 192 0.877E-03
206 F= -.11251591E+03 E0= -.11251474E+03 d E =-.207799E-03 mag= 1.8973
trial-energy change: -0.000208 1 .order -0.000196 -0.000244 -0.000148
step: 0.6895(harm= 0.6895) dis= 0.00295 next Energy= -112.516011 (dE=-0.309E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112515996352E+03 -0.91253E-04 -0.36496E-02 232 0.757E-01 0.939E-02
DAV: 2 -0.112515806913E+03 0.18944E-03 -0.12451E-03 244 0.130E-01 0.201E-01
DAV: 3 -0.112515869796E+03 -0.62883E-04 -0.29893E-04 240 0.614E-02 0.626E-02
DAV: 4 -0.112515950456E+03 -0.80660E-04 -0.15421E-04 252 0.415E-02 0.650E-02
DAV: 5 -0.112515984709E+03 -0.34252E-04 -0.50014E-05 232 0.279E-02 0.214E-02
DAV: 6 -0.112515991432E+03 -0.67232E-05 -0.84489E-06 192 0.129E-02
207 F= -.11251599E+03 E0= -.11251485E+03 d E =-.290017E-03 mag= 1.8978
curvature: -1.55 expect dE=-0.155E-02 dE for cont linesearch -0.852E-06
trial: gam= 1.27198 g(F)= 0.100E-02 g(S)= 0.000E+00 ort =-0.471E-04 (trialstep = 0.194E+00)
search vector abs. value= 0.740E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112516146745E+03 -0.16204E-03 -0.13390E-02 232 0.455E-01 0.402E-02
DAV: 2 -0.112516135702E+03 0.11043E-04 -0.27963E-04 236 0.598E-02 0.655E-02
DAV: 3 -0.112516145609E+03 -0.99069E-05 -0.37143E-05 232 0.230E-02
208 F= -.11251615E+03 E0= -.11251487E+03 d E =-.154177E-03 mag= 1.8979
trial-energy change: -0.000154 1 .order -0.000157 -0.000182 -0.000131
step: 0.6895(harm= 0.6895) dis= 0.00413 next Energy= -112.516316 (dE=-0.325E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112516193299E+03 -0.57597E-04 -0.87308E-02 256 0.116E+00 0.119E-01
DAV: 2 -0.112515958163E+03 0.23514E-03 -0.20189E-03 248 0.162E-01 0.221E-01
DAV: 3 -0.112516057703E+03 -0.99541E-04 -0.35415E-04 232 0.694E-02 0.742E-02
DAV: 4 -0.112516091785E+03 -0.34081E-04 -0.21419E-04 248 0.504E-02 0.973E-02
DAV: 5 -0.112516161857E+03 -0.70072E-04 -0.13612E-04 232 0.431E-02 0.502E-02
DAV: 6 -0.112516188520E+03 -0.26663E-04 -0.29130E-05 236 0.202E-02 0.111E-02
DAV: 7 -0.112516237660E+03 -0.49140E-04 -0.43852E-06 192 0.755E-03 0.520E-03
DAV: 8 -0.112516266189E+03 -0.28529E-04 -0.17338E-06 192 0.493E-03 0.324E-03
DAV: 9 -0.112516284856E+03 -0.18667E-04 -0.59850E-07 200 0.296E-03 0.164E-03
DAV: 10 -0.112516299072E+03 -0.14216E-04 -0.32934E-07 216 0.166E-03 0.893E-04
DAV: 11 -0.112516304440E+03 -0.53682E-05 -0.10061E-07 208 0.979E-04
209 F= -.11251630E+03 E0= -.11251516E+03 d E =-.313008E-03 mag= 1.8986
curvature: -2.71 expect dE=-0.355E-02 dE for cont linesearch -0.187E-05
trial: gam= 1.16290 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.715E-04 (trialstep = 0.194E+00)
search vector abs. value= 0.112E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112516462902E+03 -0.16383E-03 -0.21399E-02 248 0.578E-01 0.429E-02
DAV: 2 -0.112516461352E+03 0.15501E-05 -0.41068E-04 236 0.726E-02 0.286E-02
DAV: 3 -0.112516489813E+03 -0.28461E-04 -0.18109E-05 200 0.184E-02 0.165E-02
DAV: 4 -0.112516483219E+03 0.65943E-05 -0.11492E-05 200 0.139E-02
210 F= -.11251648E+03 E0= -.11251518E+03 d E =-.178779E-03 mag= 1.8988
trial-energy change: -0.000179 1 .order -0.000193 -0.000239 -0.000148
step: 0.5114(harm= 0.5114) dis= 0.00378 next Energy= -112.516618 (dE=-0.314E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112516504060E+03 -0.14246E-04 -0.57076E-02 228 0.943E-01 0.721E-02
DAV: 2 -0.112516490847E+03 0.13213E-04 -0.11023E-03 232 0.119E-01 0.527E-02
DAV: 3 -0.112516570436E+03 -0.79589E-04 -0.60098E-05 228 0.316E-02 0.344E-02
DAV: 4 -0.112516557922E+03 0.12514E-04 -0.28110E-05 232 0.207E-02 0.188E-02
DAV: 5 -0.112516560834E+03 -0.29118E-05 -0.31139E-05 232 0.189E-02
211 F= -.11251656E+03 E0= -.11251581E+03 d E =-.256393E-03 mag= 1.8990
curvature: -2.32 expect dE=-0.192E-02 dE for cont linesearch -0.792E-09
trial: gam= 0.57439 g(F)= 0.825E-03 g(S)= 0.000E+00 ort = 0.195E-05 (trialstep = 0.258E+00)
search vector abs. value= 0.451E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112516699925E+03 -0.14200E-03 -0.21027E-02 216 0.567E-01 0.565E-02
DAV: 2 -0.112516728975E+03 -0.29051E-04 -0.58873E-04 252 0.883E-02 0.687E-02
DAV: 3 -0.112516752106E+03 -0.23131E-04 -0.70681E-05 224 0.309E-02 0.199E-02
DAV: 4 -0.112516771304E+03 -0.19198E-04 -0.22107E-05 224 0.164E-02 0.296E-02
DAV: 5 -0.112516765799E+03 0.55051E-05 -0.16150E-05 228 0.157E-02
212 F= -.11251677E+03 E0= -.11251545E+03 d E =-.204965E-03 mag= 1.8995
trial-energy change: -0.000205 1 .order -0.000170 -0.000213 -0.000128
step: 0.6438(harm= 0.6438) dis= 0.00260 next Energy= -112.516827 (dE=-0.266E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112516798010E+03 -0.26706E-04 -0.46886E-02 236 0.848E-01 0.802E-02
DAV: 2 -0.112516775896E+03 0.22114E-04 -0.11064E-03 240 0.122E-01 0.729E-02
DAV: 3 -0.112516838302E+03 -0.62406E-04 -0.10155E-04 232 0.382E-02 0.278E-02
DAV: 4 -0.112516860319E+03 -0.22016E-04 -0.32129E-05 240 0.203E-02 0.366E-02
DAV: 5 -0.112516847997E+03 0.12322E-04 -0.32148E-05 240 0.214E-02 0.478E-02
DAV: 6 -0.112516859889E+03 -0.11892E-04 -0.18557E-05 224 0.170E-02 0.819E-03
DAV: 7 -0.112516878171E+03 -0.18282E-04 -0.35189E-06 208 0.704E-03 0.280E-03
DAV: 8 -0.112516890378E+03 -0.12208E-04 -0.81348E-07 184 0.316E-03 0.183E-03
DAV: 9 -0.112516902270E+03 -0.11892E-04 -0.24881E-07 208 0.182E-03 0.171E-03
DAV: 10 -0.112516913870E+03 -0.11600E-04 -0.19886E-07 200 0.170E-03 0.647E-04
DAV: 11 -0.112516918007E+03 -0.41364E-05 -0.99547E-08 224 0.100E-03
213 F= -.11251692E+03 E0= -.11251585E+03 d E =-.357173E-03 mag= 1.9004
curvature: -1.76 expect dE=-0.103E-02 dE for cont linesearch -0.920E-06
trial: gam= 0.71220 g(F)= 0.588E-03 g(S)= 0.000E+00 ort = 0.486E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.294E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517038307E+03 -0.12444E-03 -0.22585E-02 232 0.588E-01 0.538E-02
DAV: 2 -0.112516943309E+03 0.94998E-04 -0.56369E-04 240 0.868E-02 0.854E-02
DAV: 3 -0.112517037359E+03 -0.94050E-04 -0.66587E-05 236 0.302E-02 0.283E-02
DAV: 4 -0.112517075502E+03 -0.38143E-04 -0.37141E-05 240 0.210E-02 0.422E-02
DAV: 5 -0.112517064976E+03 0.10526E-04 -0.23825E-05 236 0.184E-02 0.222E-02
DAV: 6 -0.112517072940E+03 -0.79639E-05 -0.52999E-06 184 0.100E-02
214 F= -.11251707E+03 E0= -.11251600E+03 d E =-.154933E-03 mag= 1.9005
trial-energy change: -0.000155 1 .order -0.000156 -0.000208 -0.000103
step: 0.6628(harm= 0.6628) dis= 0.00202 next Energy= -112.517124 (dE=-0.206E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517087651E+03 -0.22675E-04 -0.21637E-02 244 0.575E-01 0.530E-02
DAV: 2 -0.112517001455E+03 0.86196E-04 -0.54092E-04 248 0.849E-02 0.832E-02
DAV: 3 -0.112517089231E+03 -0.87776E-04 -0.63901E-05 224 0.296E-02 0.275E-02
DAV: 4 -0.112517120508E+03 -0.31276E-04 -0.34797E-05 248 0.203E-02 0.413E-02
DAV: 5 -0.112517111403E+03 0.91047E-05 -0.22894E-05 216 0.180E-02
215 F= -.11251711E+03 E0= -.11251620E+03 d E =-.193396E-03 mag= 1.9006
curvature: -1.57 expect dE=-0.919E-03 dE for cont linesearch -0.123E-06
trial: gam= 1.06136 g(F)= 0.586E-03 g(S)= 0.000E+00 ort =-0.152E-04 (trialstep = 0.305E+00)
search vector abs. value= 0.387E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517200457E+03 -0.79949E-04 -0.25678E-02 228 0.624E-01 0.470E-02
DAV: 2 -0.112517207649E+03 -0.71921E-05 -0.55195E-04 220 0.823E-02 0.283E-02
DAV: 3 -0.112517246630E+03 -0.38982E-04 -0.19082E-05 224 0.191E-02 0.168E-02
DAV: 4 -0.112517249435E+03 -0.28048E-05 -0.91040E-06 208 0.138E-02
216 F= -.11251725E+03 E0= -.11251608E+03 d E =-.138032E-03 mag= 1.9006
trial-energy change: -0.000138 1 .order -0.000132 -0.000174 -0.000090
step: 0.6315(harm= 0.6315) dis= 0.00220 next Energy= -112.517291 (dE=-0.180E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517240132E+03 0.64986E-05 -0.29781E-02 232 0.671E-01 0.546E-02
DAV: 2 -0.112517245978E+03 -0.58461E-05 -0.65790E-04 232 0.902E-02 0.325E-02
DAV: 3 -0.112517290628E+03 -0.44650E-04 -0.23557E-05 212 0.221E-02 0.209E-02
DAV: 4 -0.112517276725E+03 0.13903E-04 -0.32385E-05 256 0.224E-02 0.445E-02
DAV: 5 -0.112517287531E+03 -0.10806E-04 -0.12003E-05 216 0.131E-02 0.194E-02
DAV: 6 -0.112517298437E+03 -0.10906E-04 -0.61580E-06 200 0.869E-03 0.101E-02
DAV: 7 -0.112517304866E+03 -0.64286E-05 -0.15410E-06 172 0.534E-03
217 F= -.11251730E+03 E0= -.11251627E+03 d E =-.193463E-03 mag= 1.9009
curvature: -2.14 expect dE=-0.134E-02 dE for cont linesearch -0.343E-06
trial: gam= 0.90615 g(F)= 0.625E-03 g(S)= 0.000E+00 ort = 0.249E-04 (trialstep = 0.370E+00)
search vector abs. value= 0.385E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517429125E+03 -0.13069E-03 -0.35671E-02 240 0.742E-01 0.790E-02
DAV: 2 -0.112517273527E+03 0.15560E-03 -0.10979E-03 244 0.119E-01 0.149E-01
DAV: 3 -0.112517365522E+03 -0.91995E-04 -0.17757E-04 232 0.486E-02 0.471E-02
DAV: 4 -0.112517424160E+03 -0.58638E-04 -0.87272E-05 244 0.324E-02 0.506E-02
DAV: 5 -0.112517438622E+03 -0.14462E-04 -0.38459E-05 228 0.241E-02 0.285E-02
DAV: 6 -0.112517447439E+03 -0.88161E-05 -0.10002E-05 196 0.129E-02
218 F= -.11251745E+03 E0= -.11251646E+03 d E =-.142573E-03 mag= 1.9014
trial-energy change: -0.000143 1 .order -0.000168 -0.000240 -0.000096
step: 0.6176(harm= 0.6176) dis= 0.00233 next Energy= -112.517505 (dE=-0.200E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517472972E+03 -0.34350E-04 -0.15952E-02 240 0.496E-01 0.536E-02
DAV: 2 -0.112517408066E+03 0.64906E-04 -0.49386E-04 244 0.797E-02 0.983E-02
DAV: 3 -0.112517446938E+03 -0.38871E-04 -0.80496E-05 224 0.329E-02 0.314E-02
DAV: 4 -0.112517469913E+03 -0.22975E-04 -0.39089E-05 244 0.219E-02 0.343E-02
DAV: 5 -0.112517480635E+03 -0.10722E-04 -0.17589E-05 220 0.163E-02 0.194E-02
DAV: 6 -0.112517485645E+03 -0.50098E-05 -0.44173E-06 180 0.897E-03
219 F= -.11251749E+03 E0= -.11251650E+03 d E =-.180779E-03 mag= 1.9019
curvature: -1.83 expect dE=-0.893E-03 dE for cont linesearch -0.540E-07
trial: gam= 0.93907 g(F)= 0.487E-03 g(S)= 0.000E+00 ort =-0.106E-04 (trialstep = 0.418E+00)
search vector abs. value= 0.386E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517568639E+03 -0.88004E-04 -0.43621E-02 240 0.812E-01 0.785E-02
DAV: 2 -0.112517447145E+03 0.12149E-03 -0.11453E-03 244 0.123E-01 0.140E-01
DAV: 3 -0.112517536907E+03 -0.89761E-04 -0.16479E-04 232 0.471E-02 0.453E-02
DAV: 4 -0.112517582327E+03 -0.45420E-04 -0.88772E-05 244 0.322E-02 0.540E-02
DAV: 5 -0.112517602861E+03 -0.20534E-04 -0.42773E-05 224 0.250E-02 0.301E-02
DAV: 6 -0.112517607770E+03 -0.49093E-05 -0.10393E-05 196 0.132E-02
220 F= -.11251761E+03 E0= -.11251666E+03 d E =-.122125E-03 mag= 1.9024
trial-energy change: -0.000122 1 .order -0.000135 -0.000199 -0.000071
step: 0.6521(harm= 0.6521) dis= 0.00282 next Energy= -112.517641 (dE=-0.155E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517624701E+03 -0.21840E-04 -0.13646E-02 240 0.454E-01 0.446E-02
DAV: 2 -0.112517598566E+03 0.26135E-04 -0.36439E-04 240 0.696E-02 0.789E-02
DAV: 3 -0.112517620939E+03 -0.22373E-04 -0.53298E-05 236 0.269E-02 0.258E-02
DAV: 4 -0.112517631864E+03 -0.10926E-04 -0.28518E-05 232 0.184E-02 0.310E-02
DAV: 5 -0.112517644617E+03 -0.12753E-04 -0.13711E-05 204 0.144E-02 0.167E-02
DAV: 6 -0.112517646656E+03 -0.20382E-05 -0.32251E-06 180 0.768E-03
221 F= -.11251765E+03 E0= -.11251669E+03 d E =-.161011E-03 mag= 1.9028
curvature: -2.64 expect dE=-0.159E-02 dE for cont linesearch -0.109E-07
trial: gam= 1.13902 g(F)= 0.602E-03 g(S)= 0.000E+00 ort =-0.399E-05 (trialstep = 0.320E+00)
search vector abs. value= 0.560E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517742934E+03 -0.98317E-04 -0.36795E-02 240 0.750E-01 0.526E-02
DAV: 2 -0.112517755278E+03 -0.12344E-04 -0.79653E-04 232 0.990E-02 0.362E-02
DAV: 3 -0.112517786549E+03 -0.31271E-04 -0.43190E-05 228 0.259E-02 0.250E-02
DAV: 4 -0.112517792234E+03 -0.56849E-05 -0.12222E-05 216 0.148E-02
222 F= -.11251779E+03 E0= -.11251684E+03 d E =-.145579E-03 mag= 1.9030
trial-energy change: -0.000146 1 .order -0.000159 -0.000191 -0.000128
step: 0.9596(harm= 0.9596) dis= 0.00488 next Energy= -112.517933 (dE=-0.287E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517642021E+03 0.14453E-03 -0.14566E-01 224 0.149E+00 0.105E-01
DAV: 2 -0.112517688191E+03 -0.46170E-04 -0.30938E-03 232 0.196E-01 0.622E-02
DAV: 3 -0.112517821956E+03 -0.13376E-03 -0.11144E-04 264 0.444E-02 0.364E-02
DAV: 4 -0.112517827657E+03 -0.57015E-05 -0.52547E-05 240 0.319E-02
223 F= -.11251783E+03 E0= -.11251665E+03 d E =-.181002E-03 mag= 1.9032
curvature: -4.50 expect dE=-0.434E-02 dE for cont linesearch -0.101E-04
trial: gam= 1.60892 g(F)= 0.965E-03 g(S)= 0.000E+00 ort =-0.112E-03 (trialstep = 0.166E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517915412E+03 -0.93456E-04 -0.25431E-02 248 0.627E-01 0.466E-02
DAV: 2 -0.112517958464E+03 -0.43052E-04 -0.52631E-04 240 0.803E-02 0.406E-02
DAV: 3 -0.112517998400E+03 -0.39937E-04 -0.38830E-05 240 0.239E-02 0.360E-02
DAV: 4 -0.112518004071E+03 -0.56710E-05 -0.13175E-05 220 0.138E-02
224 F= -.11251800E+03 E0= -.11251690E+03 d E =-.176414E-03 mag= 1.9034
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000176 1 .order -0.000125 -0.000130 -0.000119
step: 0.6650(harm= 1.9198) dis= 0.00530 next Energy= -112.518580 (dE=-0.753E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112517766130E+03 0.23227E-03 -0.22686E-01 236 0.188E+00 0.127E-01
DAV: 2 -0.112517887033E+03 -0.12090E-03 -0.45635E-03 220 0.236E-01 0.761E-02
DAV: 3 -0.112518090156E+03 -0.20312E-03 -0.12449E-04 236 0.497E-02 0.460E-02
DAV: 4 -0.112518089116E+03 0.10399E-05 -0.89010E-05 240 0.398E-02
225 F= -.11251809E+03 E0= -.11251723E+03 d E =-.261459E-03 mag= 1.9039
curvature: -9.02 expect dE=-0.709E-02 dE for cont linesearch -0.849E-06
trial: gam= 0.60983 g(F)= 0.786E-03 g(S)= 0.000E+00 ort =-0.377E-04 (trialstep = 0.266E+00)
search vector abs. value= 0.636E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518260860E+03 -0.17070E-03 -0.29955E-02 220 0.678E-01 0.654E-02
DAV: 2 -0.112518293252E+03 -0.32391E-04 -0.89780E-04 244 0.109E-01 0.104E-01
DAV: 3 -0.112518316387E+03 -0.23135E-04 -0.11687E-04 224 0.400E-02 0.284E-02
DAV: 4 -0.112518353613E+03 -0.37225E-04 -0.52560E-05 236 0.268E-02 0.409E-02
DAV: 5 -0.112518370580E+03 -0.16967E-04 -0.28395E-05 216 0.210E-02 0.285E-02
DAV: 6 -0.112518387499E+03 -0.16919E-04 -0.80615E-06 180 0.124E-02 0.325E-03
DAV: 7 -0.112518402556E+03 -0.15058E-04 -0.22187E-06 216 0.555E-03 0.207E-03
DAV: 8 -0.112518410549E+03 -0.79931E-05 -0.47089E-07 208 0.242E-03
226 F= -.11251841E+03 E0= -.11251752E+03 d E =-.321434E-03 mag= 1.9046
trial-energy change: -0.000321 1 .order -0.000163 -0.000203 -0.000122
step: 0.6671(harm= 0.6671) dis= 0.00333 next Energy= -112.518344 (dE=-0.255E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518360324E+03 0.42232E-04 -0.68294E-02 256 0.102E+00 0.852E-02
DAV: 2 -0.112518368384E+03 -0.80595E-05 -0.18029E-03 244 0.153E-01 0.109E-01
DAV: 3 -0.112518428464E+03 -0.60081E-04 -0.15596E-04 232 0.479E-02 0.342E-02
DAV: 4 -0.112518458035E+03 -0.29571E-04 -0.68880E-05 244 0.324E-02 0.471E-02
DAV: 5 -0.112518461610E+03 -0.35745E-05 -0.53618E-05 236 0.282E-02
227 F= -.11251846E+03 E0= -.11251724E+03 d E =-.372494E-03 mag= 1.9050
curvature: -2.78 expect dE=-0.207E-02 dE for cont linesearch -0.875E-05
ZBRENT: interpolating
opt : 0.5726 next Energy= -112.518468 (dE=-0.379E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518462293E+03 -0.42573E-05 -0.39229E-03 232 0.245E-01 0.197E-02
DAV: 2 -0.112518471463E+03 -0.91704E-05 -0.12634E-04 256 0.408E-02 0.307E-02
DAV: 3 -0.112518490116E+03 -0.18653E-04 -0.11243E-05 224 0.129E-02 0.885E-03
DAV: 4 -0.112518498069E+03 -0.79536E-05 -0.41924E-06 200 0.795E-03
228 F= -.11251850E+03 E0= -.11251754E+03 d E =-.408953E-03 mag= 1.9051
curvature: -2.12 expect dE=-0.103E-02 dE for cont linesearch -0.138E-06
trial: gam= 0.70893 g(F)= 0.486E-03 g(S)= 0.000E+00 ort = 0.203E-04 (trialstep = 0.327E+00)
search vector abs. value= 0.371E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518582710E+03 -0.92595E-04 -0.22072E-02 240 0.581E-01 0.467E-02
DAV: 2 -0.112518615950E+03 -0.33240E-04 -0.55663E-04 228 0.849E-02 0.684E-02
DAV: 3 -0.112518619053E+03 -0.31028E-05 -0.51494E-05 224 0.274E-02
229 F= -.11251862E+03 E0= -.11251764E+03 d E =-.120984E-03 mag= 1.9051
trial-energy change: -0.000121 1 .order -0.000128 -0.000164 -0.000093
step: 0.7531(harm= 0.7531) dis= 0.00253 next Energy= -112.518687 (dE=-0.189E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518617388E+03 -0.14381E-05 -0.36935E-02 264 0.752E-01 0.753E-02
DAV: 2 -0.112518628504E+03 -0.11115E-04 -0.96931E-04 244 0.115E-01 0.125E-01
DAV: 3 -0.112518636322E+03 -0.78178E-05 -0.13923E-04 232 0.432E-02 0.397E-02
DAV: 4 -0.112518633293E+03 0.30291E-05 -0.83971E-05 256 0.326E-02
230 F= -.11251863E+03 E0= -.11251819E+03 d E =-.135223E-03 mag= 1.9053
curvature: -2.79 expect dE=-0.130E-02 dE for cont linesearch -0.128E-05
trial: gam= 1.06445 g(F)= 0.466E-03 g(S)= 0.000E+00 ort =-0.412E-04 (trialstep = 0.334E+00)
search vector abs. value= 0.458E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518695697E+03 -0.59376E-04 -0.29580E-02 224 0.679E-01 0.587E-02
DAV: 2 -0.112518721560E+03 -0.25863E-04 -0.77582E-04 248 0.101E-01 0.913E-02
DAV: 3 -0.112518720475E+03 0.10855E-05 -0.87985E-05 236 0.355E-02
231 F= -.11251872E+03 E0= -.11251772E+03 d E =-.871823E-04 mag= 1.9052
trial-energy change: -0.000087 1 .order -0.000083 -0.000141 -0.000024
step: 0.4034(harm= 0.4034) dis= 0.00145 next Energy= -112.518718 (dE=-0.852E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518740791E+03 -0.19231E-04 -0.12366E-03 248 0.139E-01 0.576E-02
DAV: 2 -0.112518702420E+03 0.38371E-04 -0.27068E-04 236 0.589E-02 0.124E-01
DAV: 3 -0.112518715246E+03 -0.12825E-04 -0.12346E-04 236 0.371E-02 0.365E-02
DAV: 4 -0.112518739408E+03 -0.24162E-04 -0.46139E-05 252 0.203E-02 0.271E-02
DAV: 5 -0.112518758509E+03 -0.19101E-04 -0.62060E-06 192 0.113E-02 0.321E-03
DAV: 6 -0.112518765235E+03 -0.67261E-05 -0.18260E-06 192 0.490E-03
232 F= -.11251877E+03 E0= -.11251788E+03 d E =-.131942E-03 mag= 1.9053
curvature: -2.19 expect dE=-0.855E-03 dE for cont linesearch -0.913E-07
trial: gam= 0.58027 g(F)= 0.391E-03 g(S)= 0.000E+00 ort = 0.138E-04 (trialstep = 0.348E+00)
search vector abs. value= 0.195E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518850647E+03 -0.92138E-04 -0.15032E-02 248 0.476E-01 0.370E-02
DAV: 2 -0.112518849975E+03 0.67155E-06 -0.35846E-04 240 0.666E-02 0.431E-02
DAV: 3 -0.112518873461E+03 -0.23486E-04 -0.29341E-05 232 0.202E-02 0.153E-02
DAV: 4 -0.112518883694E+03 -0.10233E-04 -0.93882E-06 192 0.124E-02 0.210E-02
DAV: 5 -0.112518876824E+03 0.68698E-05 -0.11011E-05 216 0.134E-02
233 F= -.11251888E+03 E0= -.11251819E+03 d E =-.111589E-03 mag= 1.9053
trial-energy change: -0.000112 1 .order -0.000103 -0.000139 -0.000066
step: 0.6671(harm= 0.6671) dis= 0.00211 next Energy= -112.518898 (dE=-0.133E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112518896742E+03 -0.13047E-04 -0.12587E-02 236 0.436E-01 0.340E-02
DAV: 2 -0.112518900673E+03 -0.39313E-05 -0.28845E-04 236 0.595E-02 0.333E-02
DAV: 3 -0.112518916937E+03 -0.16264E-04 -0.21017E-05 232 0.172E-02 0.137E-02
DAV: 4 -0.112518920354E+03 -0.34173E-05 -0.69700E-06 208 0.107E-02
234 F= -.11251892E+03 E0= -.11251792E+03 d E =-.155119E-03 mag= 1.9053
curvature: -1.63 expect dE=-0.602E-03 dE for cont linesearch -0.481E-06
trial: gam= 0.79794 g(F)= 0.370E-03 g(S)= 0.000E+00 ort = 0.240E-04 (trialstep = 0.412E+00)
search vector abs. value= 0.165E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519002567E+03 -0.85630E-04 -0.15385E-02 248 0.487E-01 0.505E-02
DAV: 2 -0.112518925685E+03 0.76882E-04 -0.44283E-04 256 0.775E-02 0.862E-02
DAV: 3 -0.112518979734E+03 -0.54049E-04 -0.72823E-05 236 0.310E-02 0.263E-02
DAV: 4 -0.112519014388E+03 -0.34654E-04 -0.45575E-05 248 0.236E-02 0.410E-02
DAV: 5 -0.112519005461E+03 0.89270E-05 -0.21689E-05 224 0.177E-02
235 F= -.11251901E+03 E0= -.11251825E+03 d E =-.851073E-04 mag= 1.9052
trial-energy change: -0.000085 1 .order -0.000107 -0.000160 -0.000054
step: 0.6203(harm= 0.6203) dis= 0.00122 next Energy= -112.519041 (dE=-0.121E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519034050E+03 -0.19662E-04 -0.39300E-03 240 0.247E-01 0.360E-02
DAV: 2 -0.112518980662E+03 0.53388E-04 -0.16045E-04 236 0.473E-02 0.642E-02
DAV: 3 -0.112519020168E+03 -0.39506E-04 -0.41261E-05 232 0.226E-02 0.185E-02
DAV: 4 -0.112519038980E+03 -0.18812E-04 -0.19136E-05 216 0.143E-02 0.230E-02
DAV: 5 -0.112519037315E+03 0.16652E-05 -0.51106E-06 188 0.955E-03
236 F= -.11251904E+03 E0= -.11251819E+03 d E =-.116960E-03 mag= 1.9052
curvature: -1.32 expect dE=-0.353E-03 dE for cont linesearch -0.105E-05
trial: gam= 0.65796 g(F)= 0.268E-03 g(S)= 0.000E+00 ort = 0.363E-04 (trialstep = 0.453E+00)
search vector abs. value= 0.103E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519096441E+03 -0.57462E-04 -0.11380E-02 240 0.421E-01 0.392E-02
DAV: 2 -0.112519100492E+03 -0.40509E-05 -0.33219E-04 248 0.671E-02 0.424E-02
DAV: 3 -0.112519106354E+03 -0.58621E-05 -0.31754E-05 232 0.215E-02
237 F= -.11251911E+03 E0= -.11251822E+03 d E =-.690397E-04 mag= 1.9052
trial-energy change: -0.000069 1 .order -0.000076 -0.000132 -0.000019
step: 0.5296(harm= 0.5296) dis= 0.00101 next Energy= -112.519115 (dE=-0.773E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519113598E+03 -0.13105E-04 -0.30811E-04 248 0.692E-02 0.222E-02
DAV: 2 -0.112519108824E+03 0.47732E-05 -0.34358E-05 240 0.213E-02
238 F= -.11251911E+03 E0= -.11251798E+03 d E =-.715099E-04 mag= 1.9053
curvature: -0.93 expect dE=-0.203E-03 dE for cont linesearch -0.480E-06
trial: gam= 1.09867 g(F)= 0.218E-03 g(S)= 0.000E+00 ort =-0.230E-04 (trialstep = 0.342E+00)
search vector abs. value= 0.141E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519148163E+03 -0.34566E-04 -0.85174E-03 236 0.363E-01 0.331E-02
DAV: 2 -0.112519139893E+03 0.82707E-05 -0.20708E-04 256 0.528E-02 0.418E-02
DAV: 3 -0.112519159211E+03 -0.19318E-04 -0.21885E-05 228 0.178E-02 0.153E-02
DAV: 4 -0.112519166240E+03 -0.70290E-05 -0.10962E-05 208 0.137E-02
239 F= -.11251917E+03 E0= -.11251810E+03 d E =-.574155E-04 mag= 1.9052
trial-energy change: -0.000057 1 .order -0.000052 -0.000066 -0.000037
step: 0.7875(harm= 0.7875) dis= 0.00217 next Energy= -112.519185 (dE=-0.758E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519158307E+03 0.90348E-06 -0.14364E-02 248 0.472E-01 0.388E-02
DAV: 2 -0.112519183395E+03 -0.25087E-04 -0.31896E-04 256 0.641E-02 0.359E-02
DAV: 3 -0.112519187110E+03 -0.37152E-05 -0.23186E-05 248 0.188E-02
240 F= -.11251919E+03 E0= -.11251829E+03 d E =-.782854E-04 mag= 1.9052
curvature: -2.88 expect dE=-0.123E-02 dE for cont linesearch -0.160E-05
trial: gam= 1.27276 g(F)= 0.425E-03 g(S)= 0.000E+00 ort = 0.280E-04 (trialstep = 0.219E+00)
search vector abs. value= 0.278E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519259971E+03 -0.76577E-04 -0.76191E-03 256 0.345E-01 0.319E-02
DAV: 2 -0.112519274847E+03 -0.14876E-04 -0.18007E-04 248 0.490E-02 0.402E-02
DAV: 3 -0.112519267616E+03 0.72316E-05 -0.17597E-05 236 0.164E-02
241 F= -.11251927E+03 E0= -.11251832E+03 d E =-.805059E-04 mag= 1.9051
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000081 1 .order -0.000090 -0.000101 -0.000079
step: 0.8749(harm= 0.9951) dis= 0.00310 next Energy= -112.519416 (dE=-0.229E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519245883E+03 0.28964E-04 -0.69089E-02 248 0.104E+00 0.781E-02
DAV: 2 -0.112519308839E+03 -0.62956E-04 -0.14711E-03 240 0.137E-01 0.619E-02
DAV: 3 -0.112519294340E+03 0.14499E-04 -0.87511E-05 244 0.381E-02 0.460E-02
DAV: 4 -0.112519314693E+03 -0.20353E-04 -0.35501E-05 228 0.234E-02 0.258E-02
DAV: 5 -0.112519364040E+03 -0.49347E-04 -0.48566E-05 248 0.258E-02 0.528E-02
DAV: 6 -0.112519345487E+03 0.18553E-04 -0.22556E-05 232 0.175E-02 0.914E-03
DAV: 7 -0.112519369254E+03 -0.23767E-04 -0.25495E-06 184 0.679E-03 0.362E-03
DAV: 8 -0.112519381039E+03 -0.11785E-04 -0.55800E-07 200 0.274E-03 0.153E-03
DAV: 9 -0.112519387760E+03 -0.67206E-05 -0.20314E-07 224 0.168E-03
242 F= -.11251939E+03 E0= -.11251845E+03 d E =-.200650E-03 mag= 1.9045
curvature: -2.93 expect dE=-0.122E-02 dE for cont linesearch -0.209E-06
trial: gam= 1.26052 g(F)= 0.414E-03 g(S)= 0.000E+00 ort =-0.141E-04 (trialstep = 0.203E+00)
search vector abs. value= 0.480E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519437546E+03 -0.56507E-04 -0.10604E-02 256 0.407E-01 0.312E-02
DAV: 2 -0.112519440410E+03 -0.28640E-05 -0.22340E-04 248 0.538E-02 0.258E-02
DAV: 3 -0.112519443087E+03 -0.26763E-05 -0.14830E-05 240 0.154E-02
243 F= -.11251944E+03 E0= -.11251852E+03 d E =-.553269E-04 mag= 1.9043
trial-energy change: -0.000055 1 .order -0.000066 -0.000080 -0.000052
step: 0.5716(harm= 0.5716) dis= 0.00267 next Energy= -112.519501 (dE=-0.113E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519426592E+03 0.13819E-04 -0.34816E-02 240 0.737E-01 0.643E-02
DAV: 2 -0.112519418111E+03 0.84811E-05 -0.76369E-04 256 0.101E-01 0.715E-02
DAV: 3 -0.112519427630E+03 -0.95198E-05 -0.71580E-05 244 0.323E-02
244 F= -.11251943E+03 E0= -.11251844E+03 d E =-.398707E-04 mag= 1.9040
curvature: -3.46 expect dE=-0.191E-02 dE for cont linesearch -0.540E-08
trial: gam= 1.24567 g(F)= 0.552E-03 g(S)= 0.000E+00 ort = 0.274E-05 (trialstep = 0.166E+00)
search vector abs. value= 0.800E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519485961E+03 -0.67851E-04 -0.11576E-02 248 0.422E-01 0.587E-02
DAV: 2 -0.112519472749E+03 0.13212E-04 -0.38077E-04 240 0.740E-02 0.100E-01
DAV: 3 -0.112519489686E+03 -0.16937E-04 -0.91608E-05 224 0.338E-02 0.289E-02
DAV: 4 -0.112519505495E+03 -0.15809E-04 -0.50166E-05 248 0.230E-02 0.513E-02
DAV: 5 -0.112519520506E+03 -0.15010E-04 -0.27847E-05 232 0.203E-02 0.164E-02
DAV: 6 -0.112519540811E+03 -0.20306E-04 -0.38676E-06 176 0.844E-03 0.246E-03
DAV: 7 -0.112519549928E+03 -0.91163E-05 -0.62302E-07 216 0.277E-03
245 F= -.11251955E+03 E0= -.11251858E+03 d E =-.122297E-03 mag= 1.9038
trial-energy change: -0.000122 1 .order -0.000079 -0.000092 -0.000067
step: 0.6002(harm= 0.6002) dis= 0.00378 next Energy= -112.519594 (dE=-0.167E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519516604E+03 0.24207E-04 -0.81118E-02 240 0.112E+00 0.836E-02
DAV: 2 -0.112519542018E+03 -0.25414E-04 -0.16639E-03 228 0.144E-01 0.625E-02
DAV: 3 -0.112519592077E+03 -0.50059E-04 -0.92956E-05 240 0.381E-02 0.396E-02
DAV: 4 -0.112519599287E+03 -0.72097E-05 -0.29593E-05 232 0.206E-02
246 F= -.11251960E+03 E0= -.11251880E+03 d E =-.171656E-03 mag= 1.9038
curvature: -4.32 expect dE=-0.192E-02 dE for cont linesearch -0.215E-05
trial: gam= 0.57992 g(F)= 0.443E-03 g(S)= 0.000E+00 ort = 0.631E-04 (trialstep = 0.253E+00)
search vector abs. value= 0.321E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519723422E+03 -0.13135E-03 -0.12078E-02 240 0.433E-01 0.955E-02
DAV: 2 -0.112519403258E+03 0.32016E-03 -0.90570E-04 240 0.111E-01 0.189E-01
DAV: 3 -0.112519625541E+03 -0.22228E-03 -0.33643E-04 232 0.616E-02 0.588E-02
DAV: 4 -0.112519714988E+03 -0.89447E-04 -0.11321E-04 244 0.321E-02 0.387E-02
DAV: 5 -0.112519748140E+03 -0.33152E-04 -0.15156E-05 228 0.169E-02 0.765E-03
DAV: 6 -0.112519757632E+03 -0.94927E-05 -0.31334E-06 192 0.724E-03
247 F= -.11251976E+03 E0= -.11251876E+03 d E =-.158346E-03 mag= 1.9034
trial-energy change: -0.000158 1 .order -0.000097 -0.000121 -0.000073
step: 0.6370(harm= 0.6370) dis= 0.00251 next Energy= -112.519752 (dE=-0.153E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519764408E+03 -0.16268E-04 -0.28132E-02 240 0.660E-01 0.558E-02
DAV: 2 -0.112519730062E+03 0.34345E-04 -0.66398E-04 244 0.939E-02 0.797E-02
DAV: 3 -0.112519788541E+03 -0.58479E-04 -0.69308E-05 232 0.312E-02 0.265E-02
DAV: 4 -0.112519810662E+03 -0.22121E-04 -0.38338E-05 248 0.231E-02 0.394E-02
DAV: 5 -0.112519804689E+03 0.59729E-05 -0.27860E-05 244 0.200E-02
248 F= -.11251980E+03 E0= -.11251904E+03 d E =-.205402E-03 mag= 1.9032
curvature: -2.13 expect dE=-0.923E-03 dE for cont linesearch -0.232E-05
trial: gam= 1.30593 g(F)= 0.434E-03 g(S)= 0.000E+00 ort =-0.591E-04 (trialstep = 0.184E+00)
search vector abs. value= 0.575E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519860900E+03 -0.50238E-04 -0.10931E-02 236 0.409E-01 0.442E-02
DAV: 2 -0.112519808689E+03 0.52211E-04 -0.29262E-04 240 0.631E-02 0.715E-02
DAV: 3 -0.112519856594E+03 -0.47905E-04 -0.51344E-05 232 0.256E-02 0.219E-02
DAV: 4 -0.112519879234E+03 -0.22640E-04 -0.28504E-05 232 0.178E-02 0.350E-02
DAV: 5 -0.112519874930E+03 0.43039E-05 -0.12780E-05 216 0.138E-02
249 F= -.11251987E+03 E0= -.11251896E+03 d E =-.702410E-04 mag= 1.9030
trial-energy change: -0.000070 1 .order -0.000056 -0.000066 -0.000046
step: 0.6116(harm= 0.6116) dis= 0.00298 next Energy= -112.519914 (dE=-0.109E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519845712E+03 0.33522E-04 -0.59477E-02 240 0.954E-01 0.988E-02
DAV: 2 -0.112519607391E+03 0.23832E-03 -0.16220E-03 240 0.148E-01 0.167E-01
DAV: 3 -0.112519800959E+03 -0.19357E-03 -0.27618E-04 232 0.592E-02 0.522E-02
DAV: 4 -0.112519901257E+03 -0.10030E-03 -0.15295E-04 240 0.412E-02 0.792E-02
DAV: 5 -0.112519879846E+03 0.21411E-04 -0.67957E-05 232 0.313E-02 0.295E-02
DAV: 6 -0.112519909723E+03 -0.29877E-04 -0.14569E-05 216 0.148E-02 0.701E-03
DAV: 7 -0.112519915232E+03 -0.55088E-05 -0.17544E-06 192 0.518E-03
250 F= -.11251992E+03 E0= -.11251890E+03 d E =-.110543E-03 mag= 1.9027
curvature: -4.93 expect dE=-0.339E-02 dE for cont linesearch -0.339E-05
trial: gam= 1.17644 g(F)= 0.686E-03 g(S)= 0.000E+00 ort =-0.629E-04 (trialstep = 0.182E+00)
search vector abs. value= 0.850E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112519986423E+03 -0.76700E-04 -0.14466E-02 240 0.470E-01 0.400E-02
DAV: 2 -0.112519957200E+03 0.29223E-04 -0.33454E-04 244 0.670E-02 0.576E-02
DAV: 3 -0.112519992650E+03 -0.35450E-04 -0.36890E-05 232 0.228E-02 0.188E-02
DAV: 4 -0.112520009437E+03 -0.16788E-04 -0.22242E-05 216 0.167E-02 0.323E-02
DAV: 5 -0.112519998828E+03 0.10609E-04 -0.13772E-05 212 0.142E-02 0.181E-02
DAV: 6 -0.112520010047E+03 -0.11219E-04 -0.30950E-06 184 0.767E-03 0.193E-03
DAV: 7 -0.112520012490E+03 -0.24430E-05 -0.58542E-07 192 0.280E-03
251 F= -.11252001E+03 E0= -.11251898E+03 d E =-.972577E-04 mag= 1.9024
trial-energy change: -0.000097 1 .order -0.000088 -0.000112 -0.000063
step: 0.4221(harm= 0.4221) dis= 0.00235 next Energy= -112.520045 (dE=-0.129E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520017951E+03 -0.79043E-05 -0.25030E-02 240 0.619E-01 0.523E-02
DAV: 2 -0.112519960095E+03 0.57856E-04 -0.57864E-04 248 0.882E-02 0.772E-02
DAV: 3 -0.112520018679E+03 -0.58584E-04 -0.64026E-05 232 0.301E-02 0.255E-02
DAV: 4 -0.112520048748E+03 -0.30069E-04 -0.40904E-05 248 0.224E-02 0.431E-02
DAV: 5 -0.112520031346E+03 0.17402E-04 -0.24746E-05 244 0.185E-02 0.237E-02
DAV: 6 -0.112520048424E+03 -0.17078E-04 -0.55749E-06 188 0.995E-03 0.292E-03
DAV: 7 -0.112520052064E+03 -0.36402E-05 -0.99363E-07 200 0.371E-03
252 F= -.11252005E+03 E0= -.11251901E+03 d E =-.136832E-03 mag= 1.9022
curvature: -2.93 expect dE=-0.132E-02 dE for cont linesearch -0.354E-08
trial: gam= 0.52778 g(F)= 0.451E-03 g(S)= 0.000E+00 ort = 0.321E-05 (trialstep = 0.230E+00)
search vector abs. value= 0.282E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520130526E+03 -0.82102E-04 -0.84981E-03 248 0.361E-01 0.359E-02
DAV: 2 -0.112520126296E+03 0.42297E-05 -0.22688E-04 248 0.554E-02 0.520E-02
DAV: 3 -0.112520132791E+03 -0.64948E-05 -0.30329E-05 236 0.199E-02
253 F= -.11252013E+03 E0= -.11251903E+03 d E =-.807267E-04 mag= 1.9021
trial-energy change: -0.000081 1 .order -0.000090 -0.000104 -0.000076
step: 0.8603(harm= 0.8603) dis= 0.00299 next Energy= -112.520247 (dE=-0.195E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520155807E+03 -0.29510E-04 -0.63273E-02 244 0.983E-01 0.116E-01
DAV: 2 -0.112520023271E+03 0.13254E-03 -0.19242E-03 236 0.165E-01 0.198E-01
DAV: 3 -0.112520093060E+03 -0.69789E-04 -0.36940E-04 232 0.683E-02 0.527E-02
DAV: 4 -0.112520143755E+03 -0.50695E-04 -0.16593E-04 252 0.417E-02 0.830E-02
DAV: 5 -0.112520182910E+03 -0.39155E-04 -0.83668E-05 232 0.352E-02 0.354E-02
DAV: 6 -0.112520195809E+03 -0.12899E-04 -0.17048E-05 216 0.169E-02 0.539E-03
DAV: 7 -0.112520214711E+03 -0.18903E-04 -0.24532E-06 200 0.621E-03 0.312E-03
DAV: 8 -0.112520225217E+03 -0.10506E-04 -0.59661E-07 216 0.292E-03 0.227E-03
DAV: 9 -0.112520230893E+03 -0.56758E-05 -0.18405E-07 192 0.176E-03
254 F= -.11252023E+03 E0= -.11251919E+03 d E =-.178829E-03 mag= 1.9020
curvature: -2.68 expect dE=-0.141E-02 dE for cont linesearch -0.381E-06
trial: gam= 1.31108 g(F)= 0.526E-03 g(S)= 0.000E+00 ort =-0.200E-04 (trialstep = 0.189E+00)
search vector abs. value= 0.532E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520294918E+03 -0.69701E-04 -0.10245E-02 256 0.398E-01 0.351E-02
DAV: 2 -0.112520293362E+03 0.15563E-05 -0.25613E-04 236 0.590E-02 0.475E-02
DAV: 3 -0.112520297128E+03 -0.37664E-05 -0.28147E-05 232 0.201E-02
255 F= -.11252030E+03 E0= -.11251920E+03 d E =-.662352E-04 mag= 1.9019
trial-energy change: -0.000066 1 .order -0.000075 -0.000094 -0.000056
step: 0.4653(harm= 0.4653) dis= 0.00252 next Energy= -112.520347 (dE=-0.116E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520310948E+03 -0.17587E-04 -0.21719E-02 252 0.580E-01 0.692E-02
DAV: 2 -0.112520253919E+03 0.57030E-04 -0.66454E-04 236 0.979E-02 0.119E-01
DAV: 3 -0.112520278614E+03 -0.24695E-04 -0.13402E-04 232 0.417E-02 0.345E-02
DAV: 4 -0.112520293714E+03 -0.15101E-04 -0.71910E-05 252 0.281E-02 0.521E-02
DAV: 5 -0.112520310830E+03 -0.17116E-04 -0.33523E-05 236 0.222E-02 0.231E-02
DAV: 6 -0.112520324175E+03 -0.13344E-04 -0.61654E-06 188 0.110E-02 0.317E-03
DAV: 7 -0.112520335387E+03 -0.11212E-04 -0.13297E-06 192 0.416E-03 0.186E-03
DAV: 8 -0.112520340216E+03 -0.48288E-05 -0.23072E-07 200 0.187E-03
256 F= -.11252034E+03 E0= -.11251931E+03 d E =-.109323E-03 mag= 1.9020
curvature: -2.48 expect dE=-0.124E-02 dE for cont linesearch -0.712E-06
trial: gam= 0.94048 g(F)= 0.500E-03 g(S)= 0.000E+00 ort =-0.391E-04 (trialstep = 0.244E+00)
search vector abs. value= 0.513E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520404512E+03 -0.69125E-04 -0.15215E-02 232 0.485E-01 0.323E-02
DAV: 2 -0.112520425549E+03 -0.21037E-04 -0.33626E-04 240 0.648E-02 0.215E-02
DAV: 3 -0.112520431499E+03 -0.59504E-05 -0.11413E-05 192 0.153E-02
257 F= -.11252043E+03 E0= -.11251935E+03 d E =-.912835E-04 mag= 1.9020
trial-energy change: -0.000091 1 .order -0.000090 -0.000113 -0.000067
step: 0.5970(harm= 0.5970) dis= 0.00340 next Energy= -112.520479 (dE=-0.138E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520424458E+03 0.10911E-05 -0.31542E-02 240 0.699E-01 0.521E-02
DAV: 2 -0.112520450816E+03 -0.26358E-04 -0.67644E-04 248 0.929E-02 0.428E-02
DAV: 3 -0.112520462822E+03 -0.12006E-04 -0.41114E-05 240 0.254E-02 0.311E-02
DAV: 4 -0.112520465182E+03 -0.23597E-05 -0.16332E-05 216 0.166E-02
258 F= -.11252047E+03 E0= -.11251930E+03 d E =-.124966E-03 mag= 1.9018
curvature: -3.31 expect dE=-0.161E-02 dE for cont linesearch -0.131E-06
trial: gam= 0.84386 g(F)= 0.486E-03 g(S)= 0.000E+00 ort =-0.143E-04 (trialstep = 0.315E+00)
search vector abs. value= 0.412E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520534451E+03 -0.71629E-04 -0.17804E-02 240 0.525E-01 0.468E-02
DAV: 2 -0.112520546056E+03 -0.11604E-04 -0.35556E-04 240 0.685E-02 0.367E-02
DAV: 3 -0.112520569530E+03 -0.23474E-04 -0.35519E-05 240 0.235E-02 0.263E-02
DAV: 4 -0.112520571858E+03 -0.23284E-05 -0.12539E-05 208 0.127E-02
259 F= -.11252057E+03 E0= -.11251940E+03 d E =-.106676E-03 mag= 1.9017
trial-energy change: -0.000107 1 .order -0.000118 -0.000149 -0.000088
step: 0.7644(harm= 0.7644) dis= 0.00375 next Energy= -112.520646 (dE=-0.181E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520563654E+03 0.58759E-05 -0.36542E-02 240 0.751E-01 0.771E-02
DAV: 2 -0.112520481518E+03 0.82136E-04 -0.87905E-04 264 0.111E-01 0.103E-01
DAV: 3 -0.112520562305E+03 -0.80788E-04 -0.13218E-04 236 0.426E-02 0.301E-02
DAV: 4 -0.112520603620E+03 -0.41314E-04 -0.67970E-05 228 0.290E-02 0.552E-02
DAV: 5 -0.112520578783E+03 0.24836E-04 -0.46797E-05 232 0.255E-02 0.396E-02
DAV: 6 -0.112520607269E+03 -0.28486E-04 -0.14826E-05 228 0.151E-02 0.363E-03
DAV: 7 -0.112520621984E+03 -0.14714E-04 -0.18245E-06 192 0.527E-03 0.283E-03
DAV: 8 -0.112520629327E+03 -0.73436E-05 -0.31779E-07 204 0.218E-03
260 F= -.11252063E+03 E0= -.11251956E+03 d E =-.164145E-03 mag= 1.9016
curvature: -3.32 expect dE=-0.227E-02 dE for cont linesearch -0.890E-06
trial: gam= 1.43898 g(F)= 0.684E-03 g(S)= 0.000E+00 ort =-0.332E-04 (trialstep = 0.183E+00)
search vector abs. value= 0.912E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520711718E+03 -0.89735E-04 -0.12059E-02 240 0.426E-01 0.301E-02
DAV: 2 -0.112520722986E+03 -0.11268E-04 -0.22438E-04 248 0.528E-02 0.302E-02
DAV: 3 -0.112520727913E+03 -0.49273E-05 -0.14598E-05 232 0.156E-02
261 F= -.11252073E+03 E0= -.11251966E+03 d E =-.985863E-04 mag= 1.9016
trial-energy change: -0.000099 1 .order -0.000095 -0.000116 -0.000074
step: 0.5013(harm= 0.5013) dis= 0.00353 next Energy= -112.520789 (dE=-0.160E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520741741E+03 -0.18755E-04 -0.36237E-02 248 0.739E-01 0.629E-02
DAV: 2 -0.112520737310E+03 0.44315E-05 -0.71467E-04 244 0.970E-02 0.859E-02
DAV: 3 -0.112520758595E+03 -0.21285E-04 -0.77024E-05 232 0.335E-02 0.330E-02
DAV: 4 -0.112520765270E+03 -0.66747E-05 -0.63755E-05 248 0.304E-02
262 F= -.11252077E+03 E0= -.11251929E+03 d E =-.135943E-03 mag= 1.9016
curvature: -3.59 expect dE=-0.190E-02 dE for cont linesearch -0.196E-05
trial: gam= 0.88354 g(F)= 0.530E-03 g(S)= 0.000E+00 ort =-0.706E-04 (trialstep = 0.246E+00)
search vector abs. value= 0.752E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520842147E+03 -0.83552E-04 -0.16865E-02 244 0.501E-01 0.613E-02
DAV: 2 -0.112520802619E+03 0.39529E-04 -0.43470E-04 236 0.789E-02 0.872E-02
DAV: 3 -0.112520848134E+03 -0.45515E-04 -0.87559E-05 216 0.324E-02 0.286E-02
DAV: 4 -0.112520855996E+03 -0.78621E-05 -0.53293E-05 244 0.229E-02
263 F= -.11252086E+03 E0= -.11252022E+03 d E =-.907264E-04 mag= 1.9019
trial-energy change: -0.000091 1 .order -0.000101 -0.000115 -0.000086
step: 0.9824(harm= 0.9824) dis= 0.00617 next Energy= -112.520995 (dE=-0.230E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520716390E+03 0.13174E-03 -0.15030E-01 236 0.149E+00 0.113E-01
DAV: 2 -0.112520833603E+03 -0.11721E-03 -0.26509E-03 248 0.183E-01 0.810E-02
DAV: 3 -0.112520828627E+03 0.49759E-05 -0.17932E-04 236 0.510E-02 0.531E-02
DAV: 4 -0.112520857360E+03 -0.28734E-04 -0.71210E-05 248 0.345E-02 0.347E-02
DAV: 5 -0.112520883742E+03 -0.26381E-04 -0.88783E-05 236 0.319E-02 0.858E-02
DAV: 6 -0.112520861827E+03 0.21915E-04 -0.45822E-05 244 0.244E-02 0.910E-03
DAV: 7 -0.112520901013E+03 -0.39187E-04 -0.68210E-06 208 0.107E-02 0.439E-03
DAV: 8 -0.112520909524E+03 -0.85111E-05 -0.13743E-06 208 0.480E-03
264 F= -.11252091E+03 E0= -.11251993E+03 d E =-.144254E-03 mag= 1.9027
curvature: -7.90 expect dE=-0.840E-02 dE for cont linesearch -0.467E-04
ZBRENT: interpolating
opt : 0.7058 next Energy= -112.520939 (dE=-0.173E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112520919178E+03 -0.18165E-04 -0.21243E-02 256 0.561E-01 0.431E-02
DAV: 2 -0.112520909094E+03 0.10083E-04 -0.38620E-04 248 0.706E-02 0.368E-02
DAV: 3 -0.112520946527E+03 -0.37432E-04 -0.29302E-05 240 0.201E-02 0.193E-02
DAV: 4 -0.112520968964E+03 -0.22437E-04 -0.12849E-05 216 0.139E-02 0.258E-02
DAV: 5 -0.112520947015E+03 0.21949E-04 -0.16778E-05 232 0.151E-02 0.294E-02
DAV: 6 -0.112520965940E+03 -0.18926E-04 -0.51797E-06 192 0.971E-03 0.404E-03
DAV: 7 -0.112520971389E+03 -0.54486E-05 -0.16965E-06 208 0.451E-03
265 F= -.11252097E+03 E0= -.11251997E+03 d E =-.206119E-03 mag= 1.9027
curvature: -4.93 expect dE=-0.250E-02 dE for cont linesearch -0.289E-09
trial: gam= 0.96203 g(F)= 0.508E-03 g(S)= 0.000E+00 ort =-0.664E-06 (trialstep = 0.338E+00)
search vector abs. value= 0.747E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521079706E+03 -0.11377E-03 -0.30246E-02 232 0.665E-01 0.615E-02
DAV: 2 -0.112521050527E+03 0.29179E-04 -0.65181E-04 260 0.930E-02 0.991E-02
DAV: 3 -0.112521071087E+03 -0.20560E-04 -0.94889E-05 232 0.347E-02 0.332E-02
DAV: 4 -0.112521072669E+03 -0.15818E-05 -0.70672E-05 252 0.279E-02
266 F= -.11252107E+03 E0= -.11252053E+03 d E =-.101280E-03 mag= 1.9030
trial-energy change: -0.000101 1 .order -0.000142 -0.000172 -0.000113
step: 0.9971(harm= 0.9971) dis= 0.00647 next Energy= -112.521224 (dE=-0.253E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521019670E+03 0.51417E-04 -0.11439E-01 240 0.129E+00 0.111E-01
DAV: 2 -0.112521011371E+03 0.82993E-05 -0.23057E-03 260 0.173E-01 0.168E-01
DAV: 3 -0.112521043146E+03 -0.31776E-04 -0.27965E-04 232 0.602E-02 0.585E-02
DAV: 4 -0.112521068637E+03 -0.25491E-04 -0.20399E-04 256 0.498E-02 0.104E-01
DAV: 5 -0.112521111118E+03 -0.42481E-04 -0.14283E-04 240 0.443E-02 0.480E-02
DAV: 6 -0.112521135622E+03 -0.24504E-04 -0.26498E-05 236 0.208E-02 0.701E-03
DAV: 7 -0.112521155602E+03 -0.19980E-04 -0.36543E-06 184 0.733E-03 0.352E-03
DAV: 8 -0.112521160792E+03 -0.51900E-05 -0.64959E-07 208 0.294E-03
267 F= -.11252116E+03 E0= -.11252020E+03 d E =-.189403E-03 mag= 1.9033
curvature: -7.34 expect dE=-0.670E-02 dE for cont linesearch -0.147E-04
ZBRENT: interpolating
opt : 0.8211 next Energy= -112.521172 (dE=-0.200E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521167120E+03 -0.11518E-04 -0.81664E-03 240 0.346E-01 0.316E-02
DAV: 2 -0.112521128119E+03 0.39000E-04 -0.17219E-04 256 0.479E-02 0.507E-02
DAV: 3 -0.112521160803E+03 -0.32684E-04 -0.24801E-05 236 0.178E-02 0.178E-02
DAV: 4 -0.112521185813E+03 -0.25010E-04 -0.19752E-05 224 0.150E-02 0.330E-02
DAV: 5 -0.112521177801E+03 0.80127E-05 -0.11193E-05 220 0.127E-02
268 F= -.11252118E+03 E0= -.11252028E+03 d E =-.206412E-03 mag= 1.9033
curvature: -5.38 expect dE=-0.322E-02 dE for cont linesearch -0.665E-08
trial: gam= 1.11266 g(F)= 0.598E-03 g(S)= 0.000E+00 ort = 0.304E-05 (trialstep = 0.330E+00)
search vector abs. value= 0.985E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521283807E+03 -0.97994E-04 -0.41958E-02 240 0.786E-01 0.564E-02
DAV: 2 -0.112521321532E+03 -0.37724E-04 -0.75103E-04 252 0.958E-02 0.616E-02
DAV: 3 -0.112521314681E+03 0.68508E-05 -0.58501E-05 240 0.287E-02
269 F= -.11252131E+03 E0= -.11252032E+03 d E =-.136880E-03 mag= 1.9032
trial-energy change: -0.000137 1 .order -0.000158 -0.000198 -0.000118
step: 0.8114(harm= 0.8114) dis= 0.00660 next Energy= -112.521422 (dE=-0.244E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521264420E+03 0.57111E-04 -0.88184E-02 256 0.114E+00 0.103E-01
DAV: 2 -0.112521312812E+03 -0.48392E-04 -0.17242E-03 252 0.149E-01 0.152E-01
DAV: 3 -0.112521310082E+03 0.27304E-05 -0.22838E-04 232 0.553E-02 0.534E-02
DAV: 4 -0.112521284527E+03 0.25555E-04 -0.15429E-04 252 0.449E-02 0.978E-02
DAV: 5 -0.112521338794E+03 -0.54267E-04 -0.12333E-04 224 0.406E-02 0.425E-02
DAV: 6 -0.112521358900E+03 -0.20106E-04 -0.18841E-05 208 0.176E-02 0.573E-03
DAV: 7 -0.112521369965E+03 -0.11065E-04 -0.21638E-06 200 0.575E-03 0.348E-03
DAV: 8 -0.112521375350E+03 -0.53855E-05 -0.64165E-07 200 0.299E-03
270 F= -.11252138E+03 E0= -.11252039E+03 d E =-.197549E-03 mag= 1.9032
curvature: -6.64 expect dE=-0.683E-02 dE for cont linesearch -0.705E-05
trial: gam= 1.84690 g(F)= 0.103E-02 g(S)= 0.000E+00 ort =-0.102E-03 (trialstep = 0.123E+00)
search vector abs. value= 0.342E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521441644E+03 -0.71679E-04 -0.20580E-02 240 0.551E-01 0.380E-02
DAV: 2 -0.112521465119E+03 -0.23475E-04 -0.36756E-04 252 0.663E-02 0.320E-02
DAV: 3 -0.112521459493E+03 0.56259E-05 -0.24027E-05 232 0.188E-02
271 F= -.11252146E+03 E0= -.11252052E+03 d E =-.841429E-04 mag= 1.9032
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000084 1 .order -0.000091 -0.000103 -0.000080
step: 0.4901(harm= 0.5513) dis= 0.00742 next Energy= -112.521607 (dE=-0.231E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521336405E+03 0.12871E-03 -0.18405E-01 240 0.165E+00 0.121E-01
DAV: 2 -0.112521479329E+03 -0.14292E-03 -0.32389E-03 256 0.197E-01 0.114E-01
DAV: 3 -0.112521464028E+03 0.15301E-04 -0.24775E-04 236 0.593E-02 0.658E-02
DAV: 4 -0.112521472164E+03 -0.81363E-05 -0.90753E-05 256 0.400E-02
272 F= -.11252147E+03 E0= -.11252086E+03 d E =-.968141E-04 mag= 1.9036
curvature: -11.01 expect dE=-0.114E-01 dE for cont linesearch -0.803E-05
trial: gam= 0.70303 g(F)= 0.103E-02 g(S)= 0.000E+00 ort =-0.158E-03 (trialstep = 0.196E+00)
search vector abs. value= 0.177E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521627809E+03 -0.16378E-03 -0.26707E-02 240 0.633E-01 0.769E-02
DAV: 2 -0.112521550407E+03 0.77403E-04 -0.72474E-04 244 0.104E-01 0.119E-01
DAV: 3 -0.112521651749E+03 -0.10134E-03 -0.15198E-04 240 0.438E-02 0.387E-02
DAV: 4 -0.112521673539E+03 -0.21790E-04 -0.85127E-05 252 0.309E-02 0.661E-02
DAV: 5 -0.112521676737E+03 -0.31983E-05 -0.49014E-05 232 0.261E-02
273 F= -.11252168E+03 E0= -.11252089E+03 d E =-.204573E-03 mag= 1.9037
trial-energy change: -0.000205 1 .order -0.000150 -0.000181 -0.000119
step: 0.5757(harm= 0.5757) dis= 0.00564 next Energy= -112.521738 (dE=-0.266E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521631918E+03 0.41621E-04 -0.10064E-01 228 0.123E+00 0.100E-01
DAV: 2 -0.112521668674E+03 -0.36756E-04 -0.20829E-03 248 0.162E-01 0.940E-02
DAV: 3 -0.112521699692E+03 -0.31018E-04 -0.16983E-04 236 0.489E-02 0.456E-02
DAV: 4 -0.112521727611E+03 -0.27919E-04 -0.58986E-05 244 0.313E-02 0.455E-02
DAV: 5 -0.112521713396E+03 0.14216E-04 -0.78277E-05 240 0.330E-02 0.793E-02
DAV: 6 -0.112521711276E+03 0.21200E-05 -0.45604E-05 244 0.251E-02
274 F= -.11252171E+03 E0= -.11252084E+03 d E =-.239111E-03 mag= 1.9045
curvature: -5.53 expect dE=-0.545E-02 dE for cont linesearch -0.647E-05
trial: gam= 1.08477 g(F)= 0.984E-03 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.224E+00)
search vector abs. value= 0.215E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521860883E+03 -0.14749E-03 -0.37262E-02 264 0.739E-01 0.629E-02
DAV: 2 -0.112521810531E+03 0.50353E-04 -0.71766E-04 272 0.961E-02 0.858E-02
DAV: 3 -0.112521886893E+03 -0.76362E-04 -0.82015E-05 236 0.329E-02 0.310E-02
DAV: 4 -0.112521911862E+03 -0.24969E-04 -0.56629E-05 256 0.269E-02 0.613E-02
DAV: 5 -0.112521894113E+03 0.17748E-04 -0.49010E-05 244 0.251E-02 0.281E-02
DAV: 6 -0.112521918022E+03 -0.23909E-04 -0.76808E-06 196 0.112E-02 0.347E-03
DAV: 7 -0.112521922110E+03 -0.40872E-05 -0.12471E-06 176 0.418E-03
275 F= -.11252192E+03 E0= -.11252103E+03 d E =-.210834E-03 mag= 1.9048
trial-energy change: -0.000211 1 .order -0.000153 -0.000185 -0.000121
step: 0.6478(harm= 0.6478) dis= 0.00658 next Energy= -112.521980 (dE=-0.268E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112521907058E+03 0.10965E-04 -0.13356E-01 248 0.140E+00 0.118E-01
DAV: 2 -0.112521764757E+03 0.14230E-03 -0.25595E-03 264 0.182E-01 0.169E-01
DAV: 3 -0.112521932018E+03 -0.16726E-03 -0.30161E-04 244 0.624E-02 0.620E-02
DAV: 4 -0.112521985332E+03 -0.53314E-04 -0.21208E-04 244 0.525E-02 0.125E-01
DAV: 5 -0.112521951259E+03 0.34073E-04 -0.18566E-04 232 0.479E-02 0.508E-02
DAV: 6 -0.112522016238E+03 -0.64979E-04 -0.27206E-05 236 0.202E-02 0.603E-03
DAV: 7 -0.112522028384E+03 -0.12146E-04 -0.28935E-06 188 0.647E-03 0.404E-03
DAV: 8 -0.112522042101E+03 -0.13717E-04 -0.11251E-06 180 0.369E-03 0.234E-03
DAV: 9 -0.112522050731E+03 -0.86306E-05 -0.26595E-07 192 0.208E-03
276 F= -.11252205E+03 E0= -.11252117E+03 d E =-.339456E-03 mag= 1.9052
curvature: -8.43 expect dE=-0.947E-02 dE for cont linesearch -0.885E-07
trial: gam= 0.72679 g(F)= 0.112E-02 g(S)= 0.000E+00 ort = 0.150E-04 (trialstep = 0.309E+00)
search vector abs. value= 0.125E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112522191269E+03 -0.14917E-03 -0.46148E-02 248 0.833E-01 0.760E-02
DAV: 2 -0.112522130615E+03 0.60655E-04 -0.10929E-03 256 0.122E-01 0.822E-02
DAV: 3 -0.112522207607E+03 -0.76992E-04 -0.11673E-04 236 0.411E-02 0.320E-02
DAV: 4 -0.112522224737E+03 -0.17130E-04 -0.57238E-05 260 0.280E-02 0.473E-02
DAV: 5 -0.112522184841E+03 0.39896E-04 -0.52026E-05 244 0.267E-02 0.506E-02
DAV: 6 -0.112522218314E+03 -0.33472E-04 -0.18325E-05 220 0.169E-02 0.614E-03
DAV: 7 -0.112522238673E+03 -0.20359E-04 -0.29328E-06 208 0.653E-03 0.297E-03
DAV: 8 -0.112522247656E+03 -0.89833E-05 -0.48292E-07 216 0.285E-03
277 F= -.11252225E+03 E0= -.11252135E+03 d E =-.196925E-03 mag= 1.9051
trial-energy change: -0.000197 1 .order -0.000191 -0.000350 -0.000031
step: 0.3386(harm= 0.3386) dis= 0.00265 next Energy= -112.522243 (dE=-0.192E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112522253651E+03 -0.14978E-04 -0.43466E-04 248 0.809E-02 0.722E-03
DAV: 2 -0.112522254645E+03 -0.99370E-06 -0.91773E-06 212 0.117E-02
278 F= -.11252225E+03 E0= -.11252140E+03 d E =-.203913E-03 mag= 1.9051
curvature: -1.87 expect dE=-0.736E-03 dE for cont linesearch -0.692E-08
trial: gam= 0.39700 g(F)= 0.394E-03 g(S)= 0.000E+00 ort =-0.681E-05 (trialstep = 0.315E+00)
search vector abs. value= 0.236E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112522352689E+03 -0.99039E-04 -0.74806E-03 248 0.337E-01 0.426E-02
DAV: 2 -0.112522320230E+03 0.32460E-04 -0.22516E-04 248 0.553E-02 0.853E-02
DAV: 3 -0.112522328059E+03 -0.78289E-05 -0.57095E-05 220 0.268E-02
279 F= -.11252233E+03 E0= -.11252125E+03 d E =-.734139E-04 mag= 1.9051
trial-energy change: -0.000073 1 .order -0.000095 -0.000123 -0.000066
step: 0.6796(harm= 0.6796) dis= 0.00236 next Energy= -112.522388 (dE=-0.133E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112522396503E+03 -0.76274E-04 -0.99764E-03 248 0.389E-01 0.817E-02
DAV: 2 -0.112522264510E+03 0.13199E-03 -0.60376E-04 240 0.897E-02 0.173E-01
DAV: 3 -0.112522308827E+03 -0.44317E-04 -0.23750E-04 228 0.528E-02 0.536E-02
DAV: 4 -0.112522355946E+03 -0.47119E-04 -0.10680E-04 248 0.324E-02 0.499E-02
DAV: 5 -0.112522387192E+03 -0.31246E-04 -0.23730E-05 248 0.197E-02 0.586E-03
DAV: 6 -0.112522395546E+03 -0.83538E-05 -0.32750E-06 192 0.807E-03
280 F= -.11252240E+03 E0= -.11252153E+03 d E =-.140901E-03 mag= 1.9054
curvature: -2.05 expect dE=-0.583E-03 dE for cont linesearch -0.109E-05
trial: gam= 0.61602 g(F)= 0.284E-03 g(S)= 0.000E+00 ort = 0.354E-04 (trialstep = 0.388E+00)
search vector abs. value= 0.122E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112522462307E+03 -0.75115E-04 -0.10374E-02 240 0.398E-01 0.508E-02
DAV: 2 -0.112522437567E+03 0.24741E-04 -0.37930E-04 248 0.705E-02 0.795E-02
DAV: 3 -0.112522458981E+03 -0.21414E-04 -0.69657E-05 228 0.299E-02 0.207E-02
DAV: 4 -0.112522469895E+03 -0.10915E-04 -0.26110E-05 224 0.183E-02 0.310E-02
DAV: 5 -0.112522475393E+03 -0.54977E-05 -0.13918E-05 220 0.147E-02
281 F= -.11252248E+03 E0= -.11252150E+03 d E =-.798471E-04 mag= 1.9056
trial-energy change: -0.000080 1 .order -0.000071 -0.000119 -0.000022
step: 0.4784(harm= 0.4784) dis= 0.00112 next Energy= -112.522469 (dE=-0.732E-04)
reached required accuracy - stopping structural energy minimisation