Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC H O
POSCAR found : 4 types and 21 ions
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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
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 0.432960095281E+03 0.43296E+03 -0.94491E+03 256 0.402E+02
DAV: 2 0.156212477068E+03 -0.27675E+03 -0.25825E+03 360 0.871E+01
DAV: 3 -0.488620239687E+02 -0.20507E+03 -0.19246E+03 336 0.671E+01
DAV: 4 -0.955669489513E+02 -0.46705E+02 -0.45575E+02 284 0.423E+01
DAV: 5 -0.971401982575E+02 -0.15732E+01 -0.15680E+01 304 0.931E+00 0.300E+01
DAV: 6 -0.442540853978E+02 0.52886E+02 -0.12712E+02 248 0.340E+01 0.141E+01
DAV: 7 -0.734902629194E+02 -0.29236E+02 -0.27287E+01 280 0.143E+01 0.878E+00
DAV: 8 -0.811113602676E+02 -0.76211E+01 -0.25542E+00 264 0.552E+00 0.561E+00
DAV: 9 -0.947069850835E+02 -0.13596E+02 -0.47399E+00 256 0.618E+00 0.271E+00
DAV: 10 -0.997279043147E+02 -0.50209E+01 -0.14114E+00 280 0.295E+00 0.212E+00
DAV: 11 -0.102488811361E+03 -0.27609E+01 -0.73938E-01 232 0.219E+00 0.166E+00
DAV: 12 -0.105339443771E+03 -0.28506E+01 -0.11123E+00 240 0.255E+00 0.115E+00
DAV: 13 -0.106601308603E+03 -0.12619E+01 -0.52128E-01 240 0.171E+00 0.866E-01
DAV: 14 -0.107400719936E+03 -0.79941E+00 -0.12298E-01 232 0.106E+00 0.710E-01
DAV: 15 -0.107825606916E+03 -0.42489E+00 -0.27244E-02 280 0.482E-01 0.576E-01
DAV: 16 -0.108283558972E+03 -0.45795E+00 -0.18898E-02 240 0.464E-01 0.455E-01
DAV: 17 -0.108673501612E+03 -0.38994E+00 -0.17432E-02 240 0.435E-01 0.382E-01
DAV: 18 -0.108921744698E+03 -0.24824E+00 -0.57270E-03 280 0.249E-01 0.293E-01
DAV: 19 -0.109160079902E+03 -0.23834E+00 -0.80524E-03 248 0.260E-01 0.214E-01
DAV: 20 -0.109219572195E+03 -0.59492E-01 -0.94311E-04 288 0.116E-01 0.159E-01
DAV: 21 -0.109287907837E+03 -0.68336E-01 -0.10874E-03 240 0.944E-02 0.103E-01
DAV: 22 -0.109317569629E+03 -0.29662E-01 -0.31089E-04 256 0.627E-02 0.694E-02
DAV: 23 -0.109337837213E+03 -0.20268E-01 -0.21658E-04 256 0.482E-02 0.448E-02
DAV: 24 -0.109341774620E+03 -0.39374E-02 -0.69301E-05 264 0.316E-02 0.313E-02
DAV: 25 -0.109347394970E+03 -0.56203E-02 -0.51802E-05 216 0.219E-02 0.210E-02
DAV: 26 -0.109354631598E+03 -0.72366E-02 -0.45900E-05 216 0.198E-02 0.150E-02
DAV: 27 -0.109360933798E+03 -0.63022E-02 -0.15006E-05 184 0.129E-02 0.109E-02
DAV: 28 -0.109370150770E+03 -0.92170E-02 -0.23063E-05 188 0.145E-02 0.709E-03
DAV: 29 -0.109375020498E+03 -0.48697E-02 -0.11047E-05 196 0.108E-02 0.495E-03
DAV: 30 -0.109377787200E+03 -0.27667E-02 -0.84009E-06 216 0.841E-03 0.346E-03
DAV: 31 -0.109379484028E+03 -0.16968E-02 -0.10075E-05 248 0.753E-03 0.200E-03
DAV: 32 -0.109379903692E+03 -0.41966E-03 -0.20189E-06 216 0.405E-03 0.120E-03
DAV: 33 -0.109380152224E+03 -0.24853E-03 -0.20810E-06 200 0.328E-03 0.777E-04
DAV: 34 -0.109380312249E+03 -0.16003E-03 -0.10768E-06 208 0.253E-03 0.535E-04
DAV: 35 -0.109380365518E+03 -0.53269E-04 -0.56628E-07 216 0.167E-03 0.351E-04
DAV: 36 -0.109380383780E+03 -0.18262E-04 -0.22636E-07 208 0.105E-03 0.211E-04
DAV: 37 -0.109380393081E+03 -0.93012E-05 -0.13602E-07 208 0.783E-04
1 F= -.10938039E+03 E0= -.10938470E+03 d E =-.109380E+03 mag= 2.0706
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.597E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.597E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.988460154886E+02 0.10534E+02 -0.79323E+02 216 0.109E+02 0.135E+01
DAV: 2 -0.104116968008E+03 -0.52710E+01 -0.42008E+01 236 0.223E+01 0.713E+00
DAV: 3 -0.103376539520E+03 0.74043E+00 -0.26709E+00 280 0.608E+00 0.353E+00
DAV: 4 -0.103305820229E+03 0.70719E-01 -0.11443E+00 268 0.333E+00 0.149E+00
DAV: 5 -0.103402357341E+03 -0.96537E-01 -0.10053E-01 248 0.112E+00 0.714E-01
DAV: 6 -0.103469863673E+03 -0.67506E-01 -0.37233E-02 216 0.744E-01 0.368E-01
DAV: 7 -0.103498821967E+03 -0.28958E-01 -0.81551E-03 264 0.347E-01 0.190E-01
DAV: 8 -0.103523557101E+03 -0.24735E-01 -0.36441E-03 224 0.201E-01 0.120E-01
DAV: 9 -0.103540068587E+03 -0.16511E-01 -0.10228E-03 240 0.112E-01 0.703E-02
DAV: 10 -0.103557944335E+03 -0.17876E-01 -0.80818E-04 240 0.103E-01 0.469E-02
DAV: 11 -0.103571229010E+03 -0.13285E-01 -0.68222E-04 244 0.992E-02 0.319E-02
DAV: 12 -0.103581060410E+03 -0.98314E-02 -0.59801E-04 248 0.850E-02 0.229E-02
DAV: 13 -0.103585898875E+03 -0.48385E-02 -0.25403E-04 276 0.472E-02 0.159E-02
DAV: 14 -0.103588940168E+03 -0.30413E-02 -0.19353E-04 256 0.322E-02 0.944E-03
DAV: 15 -0.103590061025E+03 -0.11209E-02 -0.74270E-05 240 0.208E-02 0.649E-03
DAV: 16 -0.103590821292E+03 -0.76027E-03 -0.36520E-05 224 0.150E-02 0.474E-03
DAV: 17 -0.103591457841E+03 -0.63655E-03 -0.33259E-05 200 0.106E-02 0.300E-03
DAV: 18 -0.103591711465E+03 -0.25362E-03 -0.80751E-06 200 0.680E-03 0.185E-03
DAV: 19 -0.103591894127E+03 -0.18266E-03 -0.40970E-06 208 0.524E-03 0.177E-03
DAV: 20 -0.103591995025E+03 -0.10090E-03 -0.12489E-06 216 0.311E-03 0.115E-03
DAV: 21 -0.103592113657E+03 -0.11863E-03 -0.20670E-06 192 0.405E-03 0.102E-03
DAV: 22 -0.103592148499E+03 -0.34842E-04 -0.45399E-07 240 0.213E-03 0.614E-04
DAV: 23 -0.103592188403E+03 -0.39904E-04 -0.39293E-07 184 0.215E-03 0.606E-04
DAV: 24 -0.103592218436E+03 -0.30033E-04 -0.20464E-07 208 0.159E-03 0.307E-04
DAV: 25 -0.103592244452E+03 -0.26016E-04 -0.15382E-07 200 0.134E-03 0.349E-04
DAV: 26 -0.103592263656E+03 -0.19204E-04 -0.57428E-08 200 0.810E-04 0.240E-04
DAV: 27 -0.103592277922E+03 -0.14266E-04 -0.38848E-08 208 0.693E-04 0.154E-04
DAV: 28 -0.103592296131E+03 -0.18209E-04 -0.32761E-08 192 0.546E-04 0.166E-04
DAV: 29 -0.103592306285E+03 -0.10154E-04 -0.14908E-08 232 0.330E-04 0.135E-04
DAV: 30 -0.103592315160E+03 -0.88749E-05 -0.13549E-08 208 0.363E-04
2 F= -.10359232E+03 E0= -.10359630E+03 d E =0.578808E+01 mag= 2.0003
trial-energy change: 5.788078 1 .order 10.691361 -5.970701 27.353424
step: 0.1792(harm= 0.1792) dis= 0.03813 next Energy= -109.915280 (dE=-0.535E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109587117038E+03 -0.59948E+01 -0.55814E+02 248 0.948E+01 0.119E+01
DAV: 2 -0.110297657217E+03 -0.71054E+00 -0.26363E+01 228 0.175E+01 0.610E+00
DAV: 3 -0.110136373902E+03 0.16128E+00 -0.16107E+00 288 0.430E+00 0.503E+00
DAV: 4 -0.110130634119E+03 0.57398E-02 -0.28277E-01 268 0.193E+00 0.296E+00
DAV: 5 -0.110160528771E+03 -0.29895E-01 -0.10657E-01 248 0.140E+00 0.827E-01
DAV: 6 -0.110185885871E+03 -0.25357E-01 -0.50398E-02 248 0.768E-01 0.449E-01
DAV: 7 -0.110194337648E+03 -0.84518E-02 -0.76897E-03 304 0.340E-01 0.275E-01
DAV: 8 -0.110206066190E+03 -0.11729E-01 -0.13492E-03 224 0.136E-01 0.150E-01
DAV: 9 -0.110218839700E+03 -0.12774E-01 -0.18912E-03 248 0.157E-01 0.143E-01
DAV: 10 -0.110224411805E+03 -0.55721E-02 -0.63319E-04 280 0.840E-02 0.121E-01
DAV: 11 -0.110231583271E+03 -0.71715E-02 -0.85715E-04 240 0.905E-02 0.504E-02
DAV: 12 -0.110237096539E+03 -0.55133E-02 -0.22251E-04 264 0.529E-02 0.482E-02
DAV: 13 -0.110243413602E+03 -0.63171E-02 -0.29132E-04 208 0.605E-02 0.283E-02
DAV: 14 -0.110248321231E+03 -0.49076E-02 -0.28546E-04 244 0.564E-02 0.158E-02
DAV: 15 -0.110250730101E+03 -0.24089E-02 -0.12934E-04 228 0.347E-02 0.123E-02
DAV: 16 -0.110252161506E+03 -0.14314E-02 -0.38308E-05 232 0.162E-02 0.701E-03
DAV: 17 -0.110253346503E+03 -0.11850E-02 -0.36105E-05 212 0.141E-02 0.481E-03
DAV: 18 -0.110253960194E+03 -0.61369E-03 -0.11070E-05 216 0.852E-03 0.500E-03
DAV: 19 -0.110254462317E+03 -0.50212E-03 -0.10665E-05 196 0.799E-03 0.266E-03
DAV: 20 -0.110254630418E+03 -0.16810E-03 -0.29693E-06 208 0.477E-03 0.166E-03
DAV: 21 -0.110254747292E+03 -0.11687E-03 -0.18327E-06 184 0.360E-03 0.198E-03
DAV: 22 -0.110254816019E+03 -0.68727E-04 -0.10309E-06 192 0.274E-03 0.909E-04
DAV: 23 -0.110254862949E+03 -0.46931E-04 -0.57968E-07 192 0.206E-03 0.584E-04
DAV: 24 -0.110254902212E+03 -0.39263E-04 -0.41182E-07 200 0.173E-03 0.422E-04
DAV: 25 -0.110254932717E+03 -0.30505E-04 -0.24187E-07 200 0.132E-03 0.371E-04
DAV: 26 -0.110254948908E+03 -0.16191E-04 -0.83361E-08 216 0.826E-04 0.210E-04
DAV: 27 -0.110254967085E+03 -0.18178E-04 -0.74726E-08 184 0.777E-04 0.233E-04
DAV: 28 -0.110254982329E+03 -0.15244E-04 -0.55313E-08 192 0.634E-04 0.186E-04
DAV: 29 -0.110254992697E+03 -0.10368E-04 -0.30302E-08 208 0.453E-04 0.945E-05
DAV: 30 -0.110255002229E+03 -0.95321E-05 -0.20825E-08 200 0.368E-04
3 F= -.11025500E+03 E0= -.11026052E+03 d E =-.874609E+00 mag= 1.9643
curvature: -0.09 expect dE=-0.254E+00 dE for cont linesearch -0.195E+00
ZBRENT: interpolating
opt : 0.2748 next Energy= -110.427522 (dE=-0.105E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110509468956E+03 -0.25448E+00 -0.73075E+00 220 0.107E+01 0.912E-01
DAV: 2 -0.110509749512E+03 -0.28056E-03 -0.22868E-01 224 0.167E+00 0.516E-01
DAV: 3 -0.110509908534E+03 -0.15902E-03 -0.15980E-02 264 0.440E-01 0.318E-01
DAV: 4 -0.110513129655E+03 -0.32211E-02 -0.84373E-03 248 0.252E-01 0.239E-01
DAV: 5 -0.110513890165E+03 -0.76051E-03 -0.22207E-03 256 0.130E-01 0.986E-02
DAV: 6 -0.110515513460E+03 -0.16233E-02 -0.39748E-04 232 0.789E-02 0.634E-02
DAV: 7 -0.110516935633E+03 -0.14222E-02 -0.17470E-04 244 0.516E-02 0.287E-02
DAV: 8 -0.110517778418E+03 -0.84278E-03 -0.37197E-05 224 0.225E-02 0.109E-02
DAV: 9 -0.110518544906E+03 -0.76649E-03 -0.11546E-05 184 0.110E-02 0.733E-03
DAV: 10 -0.110519256386E+03 -0.71148E-03 -0.11790E-05 176 0.108E-02 0.443E-03
DAV: 11 -0.110519981464E+03 -0.72508E-03 -0.15724E-05 184 0.111E-02 0.372E-03
DAV: 12 -0.110520465129E+03 -0.48366E-03 -0.82409E-06 184 0.786E-03 0.255E-03
DAV: 13 -0.110520881616E+03 -0.41649E-03 -0.88030E-06 184 0.718E-03 0.176E-03
DAV: 14 -0.110521146743E+03 -0.26513E-03 -0.42188E-06 200 0.527E-03 0.117E-03
DAV: 15 -0.110521277725E+03 -0.13098E-03 -0.16288E-06 224 0.332E-03 0.864E-04
DAV: 16 -0.110521402630E+03 -0.12490E-03 -0.12058E-06 208 0.284E-03 0.646E-04
DAV: 17 -0.110521513853E+03 -0.11122E-03 -0.11194E-06 176 0.304E-03 0.453E-04
DAV: 18 -0.110521563949E+03 -0.50096E-04 -0.43408E-07 208 0.220E-03 0.364E-04
DAV: 19 -0.110521615829E+03 -0.51880E-04 -0.34105E-07 176 0.208E-03 0.257E-04
DAV: 20 -0.110521644483E+03 -0.28654E-04 -0.16960E-07 216 0.140E-03 0.192E-04
DAV: 21 -0.110521667791E+03 -0.23308E-04 -0.91623E-08 200 0.109E-03 0.148E-04
DAV: 22 -0.110521690749E+03 -0.22957E-04 -0.84880E-08 208 0.100E-03 0.944E-05
DAV: 23 -0.110521698559E+03 -0.78108E-05 -0.26548E-08 240 0.477E-04
4 F= -.11052170E+03 E0= -.11052583E+03 d E =-.114131E+01 mag= 1.9955
curvature: -0.08 expect dE=-0.193E+00 dE for cont linesearch -0.487E-01
ZBRENT: interpolating
opt : 0.3762 next Energy= -110.625202 (dE=-0.124E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110598417232E+03 -0.76726E-01 -0.83004E+00 232 0.114E+01 0.956E-01
DAV: 2 -0.110602499696E+03 -0.40825E-02 -0.25884E-01 224 0.177E+00 0.569E-01
DAV: 3 -0.110601304886E+03 0.11948E-02 -0.19574E-02 256 0.494E-01 0.341E-01
DAV: 4 -0.110603912237E+03 -0.26074E-02 -0.63712E-03 244 0.259E-01 0.222E-01
DAV: 5 -0.110606006320E+03 -0.20941E-02 -0.11291E-03 264 0.124E-01 0.900E-02
DAV: 6 -0.110607384549E+03 -0.13782E-02 -0.73951E-04 216 0.729E-02 0.554E-02
DAV: 7 -0.110608000817E+03 -0.61627E-03 -0.27545E-04 256 0.392E-02 0.244E-02
DAV: 8 -0.110608590108E+03 -0.58929E-03 -0.28539E-05 200 0.197E-02 0.118E-02
DAV: 9 -0.110609111304E+03 -0.52120E-03 -0.11146E-05 176 0.111E-02 0.787E-03
DAV: 10 -0.110609561152E+03 -0.44985E-03 -0.82951E-06 176 0.108E-02 0.380E-03
DAV: 11 -0.110609997449E+03 -0.43630E-03 -0.11444E-05 168 0.109E-02 0.304E-03
DAV: 12 -0.110610275356E+03 -0.27791E-03 -0.77380E-06 176 0.773E-03 0.218E-03
DAV: 13 -0.110610474295E+03 -0.19894E-03 -0.73226E-06 176 0.670E-03 0.131E-03
DAV: 14 -0.110610558112E+03 -0.83817E-04 -0.35981E-06 208 0.460E-03 0.888E-04
DAV: 15 -0.110610601598E+03 -0.43486E-04 -0.17442E-06 232 0.302E-03 0.612E-04
DAV: 16 -0.110610632949E+03 -0.31352E-04 -0.10582E-06 216 0.221E-03 0.423E-04
DAV: 17 -0.110610657381E+03 -0.24432E-04 -0.83739E-07 200 0.190E-03 0.286E-04
DAV: 18 -0.110610665271E+03 -0.78897E-05 -0.27061E-07 224 0.114E-03
5 F= -.11061067E+03 E0= -.11061453E+03 d E =-.123027E+01 mag= 1.9996
curvature: -0.17 expect dE=-0.723E+00 dE for cont linesearch -0.144E-02
trial: gam= 0.75828 g(F)= 0.430E+01 g(S)= 0.000E+00 ort =-0.226E+00 (trialstep = 0.707E+00)
search vector abs. value= 0.739E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107225940507E+03 0.33847E+01 -0.43588E+02 208 0.843E+01 0.889E+00
DAV: 2 -0.109669150969E+03 -0.24432E+01 -0.18235E+01 236 0.150E+01 0.437E+00
DAV: 3 -0.109521979880E+03 0.14717E+00 -0.10236E+00 288 0.435E+00 0.232E+00
DAV: 4 -0.109482861600E+03 0.39118E-01 -0.26720E-01 232 0.213E+00 0.104E+00
DAV: 5 -0.109561794238E+03 -0.78933E-01 -0.81721E-02 256 0.115E+00 0.592E-01
DAV: 6 -0.109604821561E+03 -0.43027E-01 -0.38097E-02 236 0.718E-01 0.217E-01
DAV: 7 -0.109625641045E+03 -0.20819E-01 -0.85684E-03 256 0.292E-01 0.134E-01
DAV: 8 -0.109642487440E+03 -0.16846E-01 -0.55483E-03 224 0.206E-01 0.827E-02
DAV: 9 -0.109655750072E+03 -0.13263E-01 -0.46670E-03 240 0.206E-01 0.515E-02
DAV: 10 -0.109660800727E+03 -0.50507E-02 -0.13482E-03 256 0.124E-01 0.389E-02
DAV: 11 -0.109665665932E+03 -0.48652E-02 -0.65445E-04 220 0.777E-02 0.239E-02
DAV: 12 -0.109669750780E+03 -0.40848E-02 -0.72142E-04 248 0.719E-02 0.144E-02
DAV: 13 -0.109670718592E+03 -0.96781E-03 -0.12288E-04 272 0.303E-02 0.122E-02
DAV: 14 -0.109671742353E+03 -0.10238E-02 -0.67845E-05 204 0.168E-02 0.709E-03
DAV: 15 -0.109672719011E+03 -0.97666E-03 -0.10207E-04 248 0.165E-02 0.439E-03
DAV: 16 -0.109672995702E+03 -0.27669E-03 -0.13883E-05 232 0.710E-03 0.310E-03
DAV: 17 -0.109673255112E+03 -0.25941E-03 -0.15230E-05 200 0.631E-03 0.212E-03
DAV: 18 -0.109673345593E+03 -0.90481E-04 -0.32386E-06 240 0.364E-03 0.140E-03
DAV: 19 -0.109673442552E+03 -0.96959E-04 -0.37756E-06 176 0.401E-03 0.123E-03
DAV: 20 -0.109673477674E+03 -0.35122E-04 -0.12265E-06 224 0.223E-03 0.808E-04
DAV: 21 -0.109673504550E+03 -0.26876E-04 -0.73803E-07 172 0.238E-03 0.647E-04
DAV: 22 -0.109673522371E+03 -0.17821E-04 -0.40682E-07 204 0.135E-03 0.438E-04
DAV: 23 -0.109673530211E+03 -0.78402E-05 -0.18612E-07 200 0.111E-03
6 F= -.10967353E+03 E0= -.10967546E+03 d E =0.937135E+00 mag= 2.0000
trial-energy change: 0.937135 1 .order 1.258316 -2.919719 5.436350
step: 0.2864(harm= 0.2471) dis= 0.05820 next Energy= -111.223222 (dE=-0.613E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110923140425E+03 -0.12496E+01 -0.15456E+02 232 0.510E+01 0.443E+00
DAV: 2 -0.111284930535E+03 -0.36179E+00 -0.57124E+00 252 0.824E+00 0.269E+00
DAV: 3 -0.111225623562E+03 0.59307E-01 -0.21507E-01 280 0.211E+00 0.166E+00
DAV: 4 -0.111209217835E+03 0.16406E-01 -0.21012E-01 216 0.187E+00 0.735E-01
DAV: 5 -0.111216733603E+03 -0.75158E-02 -0.33586E-02 248 0.865E-01 0.419E-01
DAV: 6 -0.111219503829E+03 -0.27702E-02 -0.25885E-02 216 0.636E-01 0.207E-01
DAV: 7 -0.111220814230E+03 -0.13104E-02 -0.26659E-03 264 0.211E-01 0.117E-01
DAV: 8 -0.111222587278E+03 -0.17730E-02 -0.19007E-03 208 0.169E-01 0.664E-02
DAV: 9 -0.111224142213E+03 -0.15549E-02 -0.31418E-04 232 0.937E-02 0.350E-02
DAV: 10 -0.111225353331E+03 -0.12111E-02 -0.34127E-04 232 0.761E-02 0.237E-02
DAV: 11 -0.111226493290E+03 -0.11400E-02 -0.13460E-04 224 0.464E-02 0.202E-02
DAV: 12 -0.111227886729E+03 -0.13934E-02 -0.21085E-04 208 0.496E-02 0.110E-02
DAV: 13 -0.111228388839E+03 -0.50211E-03 -0.90543E-05 272 0.285E-02 0.702E-03
DAV: 14 -0.111228708993E+03 -0.32015E-03 -0.17190E-05 208 0.118E-02 0.479E-03
DAV: 15 -0.111229021119E+03 -0.31213E-03 -0.14640E-05 208 0.867E-03 0.293E-03
DAV: 16 -0.111229202483E+03 -0.18136E-03 -0.78651E-06 184 0.640E-03 0.231E-03
DAV: 17 -0.111229304562E+03 -0.10208E-03 -0.48158E-06 192 0.447E-03 0.176E-03
DAV: 18 -0.111229375641E+03 -0.71079E-04 -0.21919E-06 200 0.380E-03 0.742E-04
DAV: 19 -0.111229415305E+03 -0.39664E-04 -0.11982E-06 184 0.266E-03 0.852E-04
DAV: 20 -0.111229433128E+03 -0.17823E-04 -0.38252E-07 232 0.168E-03 0.549E-04
DAV: 21 -0.111229448811E+03 -0.15684E-04 -0.27737E-07 168 0.150E-03 0.315E-04
DAV: 22 -0.111229454107E+03 -0.52954E-05 -0.91948E-08 240 0.859E-04
7 F= -.11122945E+03 E0= -.11123139E+03 d E =-.618789E+00 mag= 2.0000
curvature: -0.22 expect dE=-0.247E+00 dE for cont linesearch -0.127E-05
trial: gam= 0.13276 g(F)= 0.113E+01 g(S)= 0.000E+00 ort =-0.653E-02 (trialstep = 0.623E+00)
search vector abs. value= 0.125E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111289144850E+03 -0.59696E-01 -0.83079E+01 220 0.367E+01 0.263E+00
DAV: 2 -0.111480131254E+03 -0.19099E+00 -0.24907E+00 244 0.548E+00 0.125E+00
DAV: 3 -0.111466127482E+03 0.14004E-01 -0.65590E-02 296 0.105E+00 0.797E-01
DAV: 4 -0.111460560766E+03 0.55667E-02 -0.30347E-02 228 0.744E-01 0.294E-01
DAV: 5 -0.111464548394E+03 -0.39876E-02 -0.79698E-03 256 0.364E-01 0.141E-01
DAV: 6 -0.111465918494E+03 -0.13701E-02 -0.66718E-04 240 0.109E-01 0.728E-02
DAV: 7 -0.111467017711E+03 -0.10992E-02 -0.20520E-04 232 0.591E-02 0.348E-02
DAV: 8 -0.111467810789E+03 -0.79308E-03 -0.88373E-05 268 0.419E-02 0.185E-02
DAV: 9 -0.111468554468E+03 -0.74368E-03 -0.50226E-05 248 0.320E-02 0.120E-02
DAV: 10 -0.111469268726E+03 -0.71426E-03 -0.47555E-05 216 0.278E-02 0.841E-03
DAV: 11 -0.111469946636E+03 -0.67791E-03 -0.51538E-05 248 0.260E-02 0.554E-03
DAV: 12 -0.111470362683E+03 -0.41605E-03 -0.37832E-05 256 0.196E-02 0.331E-03
DAV: 13 -0.111470572478E+03 -0.20980E-03 -0.11579E-05 240 0.993E-03 0.258E-03
DAV: 14 -0.111470689030E+03 -0.11655E-03 -0.38401E-06 200 0.509E-03 0.168E-03
DAV: 15 -0.111470815896E+03 -0.12687E-03 -0.65388E-06 184 0.525E-03 0.131E-03
DAV: 16 -0.111470866707E+03 -0.50811E-04 -0.24583E-06 216 0.328E-03 0.998E-04
DAV: 17 -0.111470888225E+03 -0.21518E-04 -0.79268E-07 224 0.219E-03 0.556E-04
DAV: 18 -0.111470919524E+03 -0.31299E-04 -0.92115E-07 192 0.207E-03 0.402E-04
DAV: 19 -0.111470931652E+03 -0.12128E-04 -0.36937E-07 224 0.127E-03 0.347E-04
DAV: 20 -0.111470938041E+03 -0.63893E-05 -0.13893E-07 216 0.872E-04
8 F= -.11147094E+03 E0= -.11147287E+03 d E =-.241484E+00 mag= 2.0000
trial-energy change: -0.241484 1 .order -0.242473 -0.700664 0.215718
step: 0.4763(harm= 0.4763) dis= 0.04501 next Energy= -111.497317 (dE=-0.268E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111487062603E+03 -0.16131E-01 -0.46202E+00 232 0.862E+00 0.609E-01
DAV: 2 -0.111496251136E+03 -0.91885E-02 -0.12776E-01 240 0.126E+00 0.294E-01
DAV: 3 -0.111495564689E+03 0.68645E-03 -0.36621E-03 272 0.251E-01 0.175E-01
DAV: 4 -0.111495533615E+03 0.31074E-04 -0.17622E-03 256 0.178E-01 0.646E-02
DAV: 5 -0.111495800242E+03 -0.26663E-03 -0.41496E-04 248 0.834E-02 0.320E-02
DAV: 6 -0.111495902416E+03 -0.10217E-03 -0.37076E-05 240 0.259E-02 0.170E-02
DAV: 7 -0.111495997173E+03 -0.94758E-04 -0.74288E-06 184 0.123E-02 0.944E-03
DAV: 8 -0.111496091637E+03 -0.94464E-04 -0.66123E-06 200 0.110E-02 0.436E-03
DAV: 9 -0.111496159412E+03 -0.67775E-04 -0.40072E-06 216 0.858E-03 0.296E-03
DAV: 10 -0.111496239372E+03 -0.79960E-04 -0.37072E-06 200 0.780E-03 0.207E-03
DAV: 11 -0.111496309523E+03 -0.70151E-04 -0.49348E-06 208 0.734E-03 0.133E-03
DAV: 12 -0.111496343129E+03 -0.33605E-04 -0.25117E-06 240 0.466E-03 0.871E-04
DAV: 13 -0.111496365806E+03 -0.22677E-04 -0.14880E-06 200 0.289E-03 0.560E-04
DAV: 14 -0.111496380486E+03 -0.14680E-04 -0.89841E-07 224 0.209E-03 0.376E-04
DAV: 15 -0.111496392325E+03 -0.11839E-04 -0.67066E-07 192 0.161E-03 0.280E-04
DAV: 16 -0.111496398320E+03 -0.59950E-05 -0.31646E-07 208 0.113E-03
9 F= -.11149640E+03 E0= -.11149833E+03 d E =-.266944E+00 mag= 2.0000
curvature: -0.27 expect dE=-0.177E+00 dE for cont linesearch -0.177E-06
trial: gam= 0.61573 g(F)= 0.667E+00 g(S)= 0.000E+00 ort =-0.915E-03 (trialstep = 0.594E+00)
search vector abs. value= 0.114E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111438400168E+03 0.57992E-01 -0.62061E+01 224 0.318E+01 0.209E+00
DAV: 2 -0.111555009917E+03 -0.11661E+00 -0.16448E+00 240 0.440E+00 0.110E+00
DAV: 3 -0.111551101470E+03 0.39084E-02 -0.57729E-02 272 0.901E-01 0.659E-01
DAV: 4 -0.111551083369E+03 0.18101E-04 -0.21424E-02 232 0.604E-01 0.284E-01
DAV: 5 -0.111556376619E+03 -0.52932E-02 -0.55546E-03 240 0.295E-01 0.125E-01
DAV: 6 -0.111558151490E+03 -0.17749E-02 -0.79117E-04 240 0.118E-01 0.623E-02
DAV: 7 -0.111559643936E+03 -0.14924E-02 -0.16991E-04 224 0.488E-02 0.315E-02
DAV: 8 -0.111560557906E+03 -0.91397E-03 -0.45306E-05 264 0.291E-02 0.156E-02
DAV: 9 -0.111561326980E+03 -0.76907E-03 -0.22984E-05 216 0.214E-02 0.707E-03
DAV: 10 -0.111561881132E+03 -0.55415E-03 -0.11510E-05 184 0.131E-02 0.472E-03
DAV: 11 -0.111562418518E+03 -0.53739E-03 -0.16760E-05 224 0.129E-02 0.345E-03
DAV: 12 -0.111562742625E+03 -0.32411E-03 -0.85892E-06 208 0.102E-02 0.228E-03
DAV: 13 -0.111562992120E+03 -0.24950E-03 -0.11757E-05 216 0.994E-03 0.140E-03
DAV: 14 -0.111563067685E+03 -0.75565E-04 -0.30798E-06 224 0.506E-03 0.146E-03
DAV: 15 -0.111563110079E+03 -0.42394E-04 -0.98676E-07 224 0.281E-03 0.923E-04
DAV: 16 -0.111563175790E+03 -0.65711E-04 -0.17668E-06 208 0.301E-03 0.600E-04
DAV: 17 -0.111563199170E+03 -0.23380E-04 -0.57044E-07 224 0.179E-03 0.491E-04
DAV: 18 -0.111563218623E+03 -0.19453E-04 -0.41497E-07 200 0.144E-03 0.252E-04
DAV: 19 -0.111563230627E+03 -0.12005E-04 -0.21110E-07 224 0.100E-03 0.148E-04
DAV: 20 -0.111563239681E+03 -0.90537E-05 -0.15106E-07 200 0.787E-04
10 F= -.11156324E+03 E0= -.11156517E+03 d E =-.668414E-01 mag= 2.0000
trial-energy change: -0.066841 1 .order -0.056371 -0.395720 0.282978
step: 0.3592(harm= 0.3461) dis= 0.02569 next Energy= -111.618459 (dE=-0.122E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111599647814E+03 -0.36417E-01 -0.97348E+00 216 0.126E+01 0.852E-01
DAV: 2 -0.111616273718E+03 -0.16626E-01 -0.25501E-01 224 0.174E+00 0.453E-01
DAV: 3 -0.111615408669E+03 0.86505E-03 -0.87308E-03 264 0.353E-01 0.300E-01
DAV: 4 -0.111615516572E+03 -0.10790E-03 -0.28676E-03 232 0.226E-01 0.143E-01
DAV: 5 -0.111616678970E+03 -0.11624E-02 -0.86407E-04 240 0.122E-01 0.515E-02
DAV: 6 -0.111617157164E+03 -0.47819E-03 -0.12959E-04 256 0.487E-02 0.238E-02
DAV: 7 -0.111617417242E+03 -0.26008E-03 -0.13318E-05 200 0.146E-02 0.128E-02
DAV: 8 -0.111617662212E+03 -0.24497E-03 -0.75280E-06 204 0.110E-02 0.628E-03
DAV: 9 -0.111617853033E+03 -0.19082E-03 -0.46839E-06 208 0.900E-03 0.260E-03
DAV: 10 -0.111617964472E+03 -0.11144E-03 -0.19404E-06 192 0.549E-03 0.190E-03
DAV: 11 -0.111618090308E+03 -0.12584E-03 -0.24481E-06 200 0.531E-03 0.125E-03
DAV: 12 -0.111618161367E+03 -0.71059E-04 -0.18275E-06 200 0.425E-03 0.923E-04
DAV: 13 -0.111618205184E+03 -0.43816E-04 -0.12577E-06 216 0.337E-03 0.611E-04
DAV: 14 -0.111618231488E+03 -0.26304E-04 -0.11883E-06 208 0.268E-03 0.502E-04
DAV: 15 -0.111618239722E+03 -0.82344E-05 -0.34539E-07 240 0.151E-03
11 F= -.11161824E+03 E0= -.11162017E+03 d E =-.121841E+00 mag= 2.0000
curvature: -0.30 expect dE=-0.169E+00 dE for cont linesearch -0.486E-07
trial: gam= 0.87124 g(F)= 0.571E+00 g(S)= 0.000E+00 ort = 0.433E-03 (trialstep = 0.434E+00)
search vector abs. value= 0.144E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111730876700E+03 -0.11265E+00 -0.34771E+01 208 0.234E+01 0.129E+00
DAV: 2 -0.111791925972E+03 -0.61049E-01 -0.80609E-01 244 0.306E+00 0.694E-01
DAV: 3 -0.111792082326E+03 -0.15635E-03 -0.24686E-02 280 0.602E-01 0.421E-01
DAV: 4 -0.111792405262E+03 -0.32294E-03 -0.75759E-03 248 0.385E-01 0.191E-01
DAV: 5 -0.111794030862E+03 -0.16256E-02 -0.23713E-03 256 0.203E-01 0.868E-02
DAV: 6 -0.111794575606E+03 -0.54474E-03 -0.60993E-04 240 0.103E-01 0.451E-02
DAV: 7 -0.111795088645E+03 -0.51304E-03 -0.10620E-04 216 0.409E-02 0.261E-02
DAV: 8 -0.111795558119E+03 -0.46947E-03 -0.30089E-05 232 0.241E-02 0.122E-02
DAV: 9 -0.111795876324E+03 -0.31821E-03 -0.17309E-05 200 0.171E-02 0.540E-03
DAV: 10 -0.111796078487E+03 -0.20216E-03 -0.57088E-06 208 0.908E-03 0.383E-03
DAV: 11 -0.111796325357E+03 -0.24687E-03 -0.11158E-05 208 0.114E-02 0.268E-03
DAV: 12 -0.111796436664E+03 -0.11131E-03 -0.57830E-06 232 0.827E-03 0.205E-03
DAV: 13 -0.111796534840E+03 -0.98176E-04 -0.55846E-06 208 0.725E-03 0.120E-03
DAV: 14 -0.111796585255E+03 -0.50415E-04 -0.27767E-06 224 0.452E-03 0.967E-04
DAV: 15 -0.111796618530E+03 -0.33275E-04 -0.14700E-06 200 0.295E-03 0.668E-04
DAV: 16 -0.111796643766E+03 -0.25236E-04 -0.10657E-06 224 0.218E-03 0.405E-04
DAV: 17 -0.111796661344E+03 -0.17578E-04 -0.66567E-07 192 0.174E-03 0.280E-04
DAV: 18 -0.111796669916E+03 -0.85717E-05 -0.31478E-07 224 0.116E-03
12 F= -.11179667E+03 E0= -.11179860E+03 d E =-.178430E+00 mag= 2.0000
trial-energy change: -0.178430 1 .order -0.178378 -0.247884 -0.108873
step: 0.7739(harm= 0.7739) dis= 0.06501 next Energy= -111.839252 (dE=-0.221E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111800086373E+03 -0.34250E-02 -0.21390E+01 208 0.184E+01 0.102E+00
DAV: 2 -0.111835925317E+03 -0.35839E-01 -0.48927E-01 252 0.239E+00 0.536E-01
DAV: 3 -0.111836251773E+03 -0.32646E-03 -0.14860E-02 272 0.467E-01 0.330E-01
DAV: 4 -0.111836372016E+03 -0.12024E-03 -0.50632E-03 240 0.314E-01 0.150E-01
DAV: 5 -0.111837365030E+03 -0.99301E-03 -0.15203E-03 248 0.164E-01 0.709E-02
DAV: 6 -0.111837684488E+03 -0.31946E-03 -0.42746E-04 240 0.868E-02 0.374E-02
DAV: 7 -0.111838030739E+03 -0.34625E-03 -0.79353E-05 216 0.362E-02 0.211E-02
DAV: 8 -0.111838352553E+03 -0.32181E-03 -0.18655E-05 196 0.201E-02 0.104E-02
DAV: 9 -0.111838579162E+03 -0.22661E-03 -0.14475E-05 208 0.155E-02 0.470E-03
DAV: 10 -0.111838700375E+03 -0.12121E-03 -0.44261E-06 216 0.791E-03 0.335E-03
DAV: 11 -0.111838887197E+03 -0.18682E-03 -0.84325E-06 192 0.103E-02 0.241E-03
DAV: 12 -0.111838957846E+03 -0.70648E-04 -0.45930E-06 232 0.691E-03 0.196E-03
DAV: 13 -0.111839027122E+03 -0.69277E-04 -0.37019E-06 200 0.640E-03 0.104E-03
DAV: 14 -0.111839071999E+03 -0.44877E-04 -0.29317E-06 224 0.450E-03 0.863E-04
DAV: 15 -0.111839093967E+03 -0.21968E-04 -0.10671E-06 200 0.258E-03 0.619E-04
DAV: 16 -0.111839114394E+03 -0.20427E-04 -0.92959E-07 208 0.203E-03 0.340E-04
DAV: 17 -0.111839127706E+03 -0.13313E-04 -0.52331E-07 208 0.150E-03 0.238E-04
DAV: 18 -0.111839134247E+03 -0.65405E-05 -0.25546E-07 224 0.102E-03
13 F= -.11183913E+03 E0= -.11184107E+03 d E =-.220895E+00 mag= 2.0000
curvature: -0.97 expect dE=-0.408E+00 dE for cont linesearch -0.271E-06
trial: gam= 0.80446 g(F)= 0.419E+00 g(S)= 0.000E+00 ort =-0.632E-03 (trialstep = 0.502E+00)
search vector abs. value= 0.135E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111895066236E+03 -0.55939E-01 -0.37199E+01 208 0.243E+01 0.131E+00
DAV: 2 -0.111966560983E+03 -0.71495E-01 -0.89758E-01 260 0.324E+00 0.761E-01
DAV: 3 -0.111965394297E+03 0.11667E-02 -0.19485E-02 288 0.591E-01 0.467E-01
DAV: 4 -0.111964551358E+03 0.84294E-03 -0.14119E-02 256 0.498E-01 0.175E-01
DAV: 5 -0.111966288678E+03 -0.17373E-02 -0.28678E-03 256 0.235E-01 0.860E-02
DAV: 6 -0.111966953986E+03 -0.66531E-03 -0.90775E-04 232 0.119E-01 0.458E-02
DAV: 7 -0.111967255389E+03 -0.30140E-03 -0.92004E-05 288 0.429E-02 0.273E-02
DAV: 8 -0.111967726080E+03 -0.47069E-03 -0.66379E-05 224 0.308E-02 0.153E-02
DAV: 9 -0.111967988787E+03 -0.26271E-03 -0.15082E-05 232 0.202E-02 0.789E-03
DAV: 10 -0.111968181491E+03 -0.19270E-03 -0.19726E-05 216 0.182E-02 0.494E-03
DAV: 11 -0.111968366946E+03 -0.18545E-03 -0.46775E-06 192 0.811E-03 0.332E-03
DAV: 12 -0.111968570002E+03 -0.20306E-03 -0.85539E-06 200 0.859E-03 0.163E-03
DAV: 13 -0.111968642455E+03 -0.72453E-04 -0.24675E-06 240 0.472E-03 0.134E-03
DAV: 14 -0.111968709056E+03 -0.66601E-04 -0.18584E-06 192 0.325E-03 0.841E-04
DAV: 15 -0.111968757170E+03 -0.48113E-04 -0.17350E-06 216 0.266E-03 0.583E-04
DAV: 16 -0.111968770330E+03 -0.13160E-04 -0.40047E-07 232 0.158E-03 0.360E-04
DAV: 17 -0.111968787379E+03 -0.17049E-04 -0.49522E-07 208 0.157E-03 0.336E-04
DAV: 18 -0.111968794503E+03 -0.71247E-05 -0.19020E-07 224 0.101E-03
14 F= -.11196879E+03 E0= -.11197073E+03 d E =-.129660E+00 mag= 2.0000
trial-energy change: -0.129660 1 .order -0.129886 -0.210109 -0.049663
step: 0.6574(harm= 0.6574) dis= 0.04809 next Energy= -111.976707 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111969825402E+03 -0.10380E-02 -0.35718E+00 208 0.753E+00 0.397E-01
DAV: 2 -0.111976148892E+03 -0.63235E-02 -0.82070E-02 252 0.986E-01 0.234E-01
DAV: 3 -0.111976071681E+03 0.77211E-04 -0.17355E-03 272 0.182E-01 0.145E-01
DAV: 4 -0.111975886063E+03 0.18562E-03 -0.17217E-03 236 0.174E-01 0.580E-02
DAV: 5 -0.111976105134E+03 -0.21907E-03 -0.30145E-04 280 0.808E-02 0.320E-02
DAV: 6 -0.111976194539E+03 -0.89405E-04 -0.17557E-04 240 0.545E-02 0.155E-02
DAV: 7 -0.111976235755E+03 -0.41216E-04 -0.18474E-05 248 0.185E-02 0.927E-03
DAV: 8 -0.111976295609E+03 -0.59854E-04 -0.13087E-05 224 0.134E-02 0.596E-03
DAV: 9 -0.111976350670E+03 -0.55061E-04 -0.24527E-06 224 0.807E-03 0.308E-03
DAV: 10 -0.111976382596E+03 -0.31926E-04 -0.21338E-06 232 0.607E-03 0.142E-03
DAV: 11 -0.111976425773E+03 -0.43176E-04 -0.11084E-06 200 0.400E-03 0.112E-03
DAV: 12 -0.111976454730E+03 -0.28957E-04 -0.94515E-07 224 0.301E-03 0.109E-03
DAV: 13 -0.111976468624E+03 -0.13894E-04 -0.36413E-07 224 0.177E-03 0.779E-04
DAV: 14 -0.111976479137E+03 -0.10512E-04 -0.30786E-07 208 0.157E-03 0.287E-04
DAV: 15 -0.111976489683E+03 -0.10546E-04 -0.31756E-07 200 0.138E-03 0.426E-04
DAV: 16 -0.111976494157E+03 -0.44741E-05 -0.12972E-07 224 0.829E-04
15 F= -.11197649E+03 E0= -.11197843E+03 d E =-.137360E+00 mag= 2.0000
curvature: -1.06 expect dE=-0.253E+00 dE for cont linesearch -0.183E-06
trial: gam= 0.55108 g(F)= 0.239E+00 g(S)= 0.000E+00 ort = 0.483E-03 (trialstep = 0.533E+00)
search vector abs. value= 0.649E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112012247796E+03 -0.35758E-01 -0.21701E+01 208 0.185E+01 0.112E+00
DAV: 2 -0.112053089160E+03 -0.40841E-01 -0.51572E-01 240 0.248E+00 0.568E-01
DAV: 3 -0.112052351346E+03 0.73781E-03 -0.11471E-02 272 0.430E-01 0.356E-01
DAV: 4 -0.112051934466E+03 0.41688E-03 -0.62287E-03 232 0.345E-01 0.139E-01
DAV: 5 -0.112053479595E+03 -0.15451E-02 -0.17370E-03 240 0.168E-01 0.615E-02
DAV: 6 -0.112053862428E+03 -0.38283E-03 -0.17178E-04 240 0.555E-02 0.338E-02
DAV: 7 -0.112054165143E+03 -0.30272E-03 -0.36931E-05 216 0.228E-02 0.168E-02
DAV: 8 -0.112054391582E+03 -0.22644E-03 -0.14600E-05 208 0.163E-02 0.784E-03
DAV: 9 -0.112054606754E+03 -0.21517E-03 -0.10070E-05 184 0.125E-02 0.415E-03
DAV: 10 -0.112054727205E+03 -0.12045E-03 -0.36348E-06 208 0.715E-03 0.331E-03
DAV: 11 -0.112054904298E+03 -0.17709E-03 -0.65671E-06 192 0.878E-03 0.208E-03
DAV: 12 -0.112055012225E+03 -0.10793E-03 -0.57809E-06 216 0.675E-03 0.194E-03
DAV: 13 -0.112055071248E+03 -0.59023E-04 -0.30868E-06 208 0.537E-03 0.104E-03
DAV: 14 -0.112055099764E+03 -0.28516E-04 -0.15686E-06 224 0.340E-03 0.122E-03
DAV: 15 -0.112055121497E+03 -0.21734E-04 -0.82186E-07 192 0.272E-03 0.635E-04
DAV: 16 -0.112055138715E+03 -0.17217E-04 -0.66286E-07 208 0.194E-03 0.433E-04
DAV: 17 -0.112055149868E+03 -0.11154E-04 -0.31642E-07 200 0.134E-03 0.214E-04
DAV: 18 -0.112055159016E+03 -0.91472E-05 -0.23213E-07 200 0.992E-04
16 F= -.11205516E+03 E0= -.11205709E+03 d E =-.786649E-01 mag= 2.0000
trial-energy change: -0.078665 1 .order -0.078277 -0.127445 -0.029108
step: 0.6862(harm= 0.6909) dis= 0.04466 next Energy= -112.059349 (dE=-0.829E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112055965370E+03 -0.81550E-03 -0.17915E+00 208 0.532E+00 0.321E-01
DAV: 2 -0.112059038513E+03 -0.30731E-02 -0.41078E-02 240 0.703E-01 0.163E-01
DAV: 3 -0.112058971859E+03 0.66655E-04 -0.92168E-04 264 0.122E-01 0.102E-01
DAV: 4 -0.112058936410E+03 0.35448E-04 -0.45079E-04 248 0.920E-02 0.412E-02
DAV: 5 -0.112059094467E+03 -0.15806E-03 -0.13732E-04 248 0.472E-02 0.169E-02
DAV: 6 -0.112059151882E+03 -0.57415E-04 -0.76368E-06 192 0.120E-02 0.924E-03
DAV: 7 -0.112059204417E+03 -0.52535E-04 -0.43615E-06 192 0.817E-03 0.434E-03
DAV: 8 -0.112059236794E+03 -0.32377E-04 -0.12929E-06 208 0.467E-03 0.223E-03
DAV: 9 -0.112059272927E+03 -0.36133E-04 -0.13890E-06 200 0.465E-03 0.122E-03
DAV: 10 -0.112059288898E+03 -0.15971E-04 -0.44407E-07 232 0.241E-03 0.105E-03
DAV: 11 -0.112059310271E+03 -0.21373E-04 -0.52271E-07 200 0.265E-03 0.630E-04
DAV: 12 -0.112059329534E+03 -0.19263E-04 -0.60357E-07 216 0.215E-03 0.658E-04
DAV: 13 -0.112059337271E+03 -0.77363E-05 -0.25562E-07 224 0.160E-03
17 F= -.11205934E+03 E0= -.11206127E+03 d E =-.828431E-01 mag= 2.0000
curvature: -0.94 expect dE=-0.358E+00 dE for cont linesearch -0.162E-08
trial: gam= 1.59638 g(F)= 0.382E+00 g(S)= 0.000E+00 ort =-0.335E-04 (trialstep = 0.180E+00)
search vector abs. value= 0.204E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112098572497E+03 -0.39243E-01 -0.67961E+00 208 0.104E+01 0.605E-01
DAV: 2 -0.112109536260E+03 -0.10964E-01 -0.14836E-01 236 0.132E+00 0.326E-01
DAV: 3 -0.112109088444E+03 0.44782E-03 -0.34881E-03 264 0.239E-01 0.210E-01
DAV: 4 -0.112109087153E+03 0.12909E-05 -0.19302E-03 240 0.184E-01 0.854E-02
DAV: 5 -0.112109545039E+03 -0.45789E-03 -0.43479E-04 240 0.865E-02 0.350E-02
DAV: 6 -0.112109704870E+03 -0.15983E-03 -0.85033E-05 244 0.363E-02 0.186E-02
DAV: 7 -0.112109791856E+03 -0.86986E-04 -0.76170E-06 192 0.132E-02 0.104E-02
DAV: 8 -0.112109899319E+03 -0.10746E-03 -0.11606E-05 180 0.143E-02 0.452E-03
DAV: 9 -0.112109960064E+03 -0.60745E-04 -0.27153E-06 192 0.639E-03 0.260E-03
DAV: 10 -0.112109998956E+03 -0.38892E-04 -0.12067E-06 216 0.434E-03 0.151E-03
DAV: 11 -0.112110055577E+03 -0.56621E-04 -0.15597E-06 200 0.363E-03 0.135E-03
DAV: 12 -0.112110093626E+03 -0.38050E-04 -0.10021E-06 216 0.252E-03 0.919E-04
DAV: 13 -0.112110120350E+03 -0.26723E-04 -0.10390E-06 224 0.274E-03 0.484E-04
DAV: 14 -0.112110133888E+03 -0.13539E-04 -0.57250E-07 208 0.169E-03 0.518E-04
DAV: 15 -0.112110139618E+03 -0.57300E-05 -0.28345E-07 216 0.125E-03
18 F= -.11211014E+03 E0= -.11211207E+03 d E =-.508023E-01 mag= 2.0000
trial-energy change: -0.050802 1 .order -0.050828 -0.068604 -0.033053
step: 0.3468(harm= 0.3468) dis= 0.03795 next Energy= -112.125531 (dE=-0.662E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112115750281E+03 -0.56164E-02 -0.58707E+00 208 0.965E+00 0.560E-01
DAV: 2 -0.112125194130E+03 -0.94438E-02 -0.12773E-01 240 0.123E+00 0.302E-01
DAV: 3 -0.112124811146E+03 0.38298E-03 -0.29628E-03 256 0.222E-01 0.194E-01
DAV: 4 -0.112124818548E+03 -0.74018E-05 -0.16797E-03 240 0.173E-01 0.782E-02
DAV: 5 -0.112125209240E+03 -0.39069E-03 -0.38038E-04 248 0.808E-02 0.328E-02
DAV: 6 -0.112125344222E+03 -0.13498E-03 -0.76902E-05 240 0.345E-02 0.173E-02
DAV: 7 -0.112125419125E+03 -0.74903E-04 -0.68615E-06 204 0.125E-02 0.970E-03
DAV: 8 -0.112125510623E+03 -0.91498E-04 -0.10050E-05 176 0.134E-02 0.424E-03
DAV: 9 -0.112125563685E+03 -0.53063E-04 -0.23755E-06 200 0.595E-03 0.240E-03
DAV: 10 -0.112125597951E+03 -0.34266E-04 -0.10314E-06 224 0.398E-03 0.140E-03
DAV: 11 -0.112125647058E+03 -0.49107E-04 -0.13455E-06 200 0.334E-03 0.124E-03
DAV: 12 -0.112125679906E+03 -0.32848E-04 -0.84046E-07 216 0.232E-03 0.849E-04
DAV: 13 -0.112125703903E+03 -0.23996E-04 -0.92152E-07 216 0.259E-03 0.446E-04
DAV: 14 -0.112125715801E+03 -0.11899E-04 -0.51049E-07 216 0.159E-03 0.490E-04
DAV: 15 -0.112125720908E+03 -0.51060E-05 -0.24151E-07 216 0.118E-03
19 F= -.11212572E+03 E0= -.11212765E+03 d E =-.663836E-01 mag= 2.0000
curvature: -0.92 expect dE=-0.182E+00 dE for cont linesearch -0.320E-05
trial: gam= 0.50524 g(F)= 0.197E+00 g(S)= 0.000E+00 ort = 0.265E-02 (trialstep = 0.213E+00)
search vector abs. value= 0.719E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112153430892E+03 -0.27715E-01 -0.34611E+00 208 0.725E+00 0.392E-01
DAV: 2 -0.112159858743E+03 -0.64279E-02 -0.81832E-02 240 0.960E-01 0.227E-01
DAV: 3 -0.112159690850E+03 0.16789E-03 -0.20359E-03 296 0.190E-01 0.138E-01
DAV: 4 -0.112159694925E+03 -0.40747E-05 -0.94788E-04 244 0.131E-01 0.510E-02
DAV: 5 -0.112159783725E+03 -0.88800E-04 -0.21099E-04 264 0.603E-02 0.253E-02
DAV: 6 -0.112159817783E+03 -0.34058E-04 -0.49729E-05 224 0.270E-02 0.131E-02
DAV: 7 -0.112159841949E+03 -0.24166E-04 -0.36468E-06 224 0.117E-02 0.859E-03
DAV: 8 -0.112159891419E+03 -0.49470E-04 -0.95599E-06 180 0.148E-02 0.456E-03
DAV: 9 -0.112159915251E+03 -0.23831E-04 -0.28946E-06 232 0.771E-03 0.352E-03
DAV: 10 -0.112159940074E+03 -0.24824E-04 -0.28543E-06 184 0.729E-03 0.204E-03
DAV: 11 -0.112159975947E+03 -0.35873E-04 -0.25049E-06 208 0.598E-03 0.224E-03
DAV: 12 -0.112159999279E+03 -0.23332E-04 -0.18868E-06 224 0.508E-03 0.166E-03
DAV: 13 -0.112160015170E+03 -0.15892E-04 -0.14159E-06 192 0.413E-03 0.637E-04
DAV: 14 -0.112160025538E+03 -0.10368E-04 -0.68896E-07 224 0.235E-03 0.539E-04
DAV: 15 -0.112160032317E+03 -0.67787E-05 -0.33609E-07 192 0.138E-03
20 F= -.11216003E+03 E0= -.11216196E+03 d E =-.343114E-01 mag= 2.0000
trial-energy change: -0.034311 1 .order -0.034257 -0.042322 -0.026192
step: 0.5592(harm= 0.5592) dis= 0.03409 next Energy= -112.181242 (dE=-0.555E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112162861854E+03 -0.28363E-02 -0.91482E+00 208 0.118E+01 0.634E-01
DAV: 2 -0.112180274626E+03 -0.17413E-01 -0.21903E-01 260 0.156E+00 0.374E-01
DAV: 3 -0.112179776710E+03 0.49792E-03 -0.56322E-03 304 0.314E-01 0.229E-01
DAV: 4 -0.112179786939E+03 -0.10230E-04 -0.26860E-03 232 0.221E-01 0.822E-02
DAV: 5 -0.112180014066E+03 -0.22713E-03 -0.56810E-04 256 0.101E-01 0.424E-02
DAV: 6 -0.112180096006E+03 -0.81941E-04 -0.15461E-04 216 0.479E-02 0.224E-02
DAV: 7 -0.112180144272E+03 -0.48266E-04 -0.10970E-05 200 0.202E-02 0.147E-02
DAV: 8 -0.112180244493E+03 -0.10022E-03 -0.29672E-05 192 0.246E-02 0.846E-03
DAV: 9 -0.112180298864E+03 -0.54371E-04 -0.63877E-06 216 0.128E-02 0.590E-03
DAV: 10 -0.112180355313E+03 -0.56449E-04 -0.90748E-06 184 0.123E-02 0.361E-03
DAV: 11 -0.112180434856E+03 -0.79543E-04 -0.47928E-06 196 0.904E-03 0.311E-03
DAV: 12 -0.112180491197E+03 -0.56342E-04 -0.55434E-06 200 0.840E-03 0.227E-03
DAV: 13 -0.112180518900E+03 -0.27703E-04 -0.25619E-06 224 0.558E-03 0.118E-03
DAV: 14 -0.112180538478E+03 -0.19579E-04 -0.11511E-06 192 0.311E-03 0.710E-04
DAV: 15 -0.112180556847E+03 -0.18368E-04 -0.93014E-07 200 0.226E-03 0.542E-04
DAV: 16 -0.112180568924E+03 -0.12078E-04 -0.52556E-07 200 0.167E-03 0.435E-04
DAV: 17 -0.112180576726E+03 -0.78018E-05 -0.33484E-07 184 0.124E-03
21 F= -.11218058E+03 E0= -.11218251E+03 d E =-.548558E-01 mag= 2.0000
curvature: -1.01 expect dE=-0.768E-01 dE for cont linesearch -0.464E-04
trial: gam= 0.42007 g(F)= 0.758E-01 g(S)= 0.000E+00 ort =-0.574E-02 (trialstep = 0.282E+00)
search vector abs. value= 0.198E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112193464669E+03 -0.12896E-01 -0.21105E+00 208 0.563E+00 0.390E-01
DAV: 2 -0.112197496814E+03 -0.40321E-02 -0.50157E-02 248 0.753E-01 0.165E-01
DAV: 3 -0.112197376637E+03 0.12018E-03 -0.11733E-03 256 0.141E-01 0.963E-02
DAV: 4 -0.112197374532E+03 0.21049E-05 -0.58707E-04 248 0.100E-01 0.425E-02
DAV: 5 -0.112197447446E+03 -0.72914E-04 -0.12998E-04 264 0.444E-02 0.194E-02
DAV: 6 -0.112197466307E+03 -0.18861E-04 -0.24401E-05 220 0.203E-02 0.987E-03
DAV: 7 -0.112197481069E+03 -0.14762E-04 -0.38025E-06 216 0.820E-03 0.535E-03
DAV: 8 -0.112197499834E+03 -0.18765E-04 -0.22445E-06 192 0.591E-03 0.224E-03
DAV: 9 -0.112197513810E+03 -0.13975E-04 -0.63831E-07 224 0.314E-03 0.105E-03
DAV: 10 -0.112197529573E+03 -0.15763E-04 -0.28694E-07 200 0.209E-03 0.677E-04
DAV: 11 -0.112197545852E+03 -0.16279E-04 -0.30459E-07 216 0.192E-03 0.511E-04
DAV: 12 -0.112197555157E+03 -0.93048E-05 -0.14401E-07 232 0.120E-03
22 F= -.11219756E+03 E0= -.11219949E+03 d E =-.169784E-01 mag= 2.0000
trial-energy change: -0.016978 1 .order -0.016980 -0.020731 -0.013230
step: 0.7804(harm= 0.7804) dis= 0.02862 next Energy= -112.209225 (dE=-0.286E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112196397560E+03 0.11483E-02 -0.65752E+00 208 0.994E+00 0.693E-01
DAV: 2 -0.112209100484E+03 -0.12703E-01 -0.15540E-01 244 0.132E+00 0.292E-01
DAV: 3 -0.112208629109E+03 0.47137E-03 -0.36390E-03 252 0.250E-01 0.170E-01
DAV: 4 -0.112208615861E+03 0.13248E-04 -0.18786E-03 248 0.181E-01 0.732E-02
DAV: 5 -0.112208867629E+03 -0.25177E-03 -0.40755E-04 264 0.789E-02 0.344E-02
DAV: 6 -0.112208924036E+03 -0.56407E-04 -0.82772E-05 240 0.368E-02 0.172E-02
DAV: 7 -0.112208963287E+03 -0.39251E-04 -0.10787E-05 232 0.139E-02 0.954E-03
DAV: 8 -0.112209014452E+03 -0.51165E-04 -0.81434E-06 180 0.110E-02 0.413E-03
DAV: 9 -0.112209048787E+03 -0.34335E-04 -0.19243E-06 224 0.558E-03 0.201E-03
DAV: 10 -0.112209086931E+03 -0.38144E-04 -0.98210E-07 184 0.401E-03 0.123E-03
DAV: 11 -0.112209130190E+03 -0.43259E-04 -0.10211E-06 216 0.350E-03 0.111E-03
DAV: 12 -0.112209153248E+03 -0.23059E-04 -0.46235E-07 224 0.228E-03 0.769E-04
DAV: 13 -0.112209188164E+03 -0.34916E-04 -0.10289E-06 196 0.286E-03 0.623E-04
DAV: 14 -0.112209199828E+03 -0.11664E-04 -0.38158E-07 232 0.184E-03 0.565E-04
DAV: 15 -0.112209205227E+03 -0.53990E-05 -0.18386E-07 208 0.138E-03
23 F= -.11220921E+03 E0= -.11221114E+03 d E =-.286285E-01 mag= 2.0000
curvature: -1.05 expect dE=-0.524E-01 dE for cont linesearch -0.314E-06
trial: gam= 0.62097 g(F)= 0.498E-01 g(S)= 0.000E+00 ort =-0.243E-03 (trialstep = 0.382E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112215455618E+03 -0.62558E-02 -0.22065E+00 208 0.598E+00 0.365E-01
DAV: 2 -0.112219383120E+03 -0.39275E-02 -0.56517E-02 228 0.822E-01 0.195E-01
DAV: 3 -0.112219106460E+03 0.27666E-03 -0.16026E-03 256 0.168E-01 0.125E-01
DAV: 4 -0.112219131566E+03 -0.25107E-04 -0.77486E-04 248 0.117E-01 0.541E-02
DAV: 5 -0.112219339170E+03 -0.20760E-03 -0.17275E-04 248 0.577E-02 0.224E-02
DAV: 6 -0.112219430644E+03 -0.91475E-04 -0.39155E-05 228 0.252E-02 0.115E-02
DAV: 7 -0.112219466071E+03 -0.35427E-04 -0.45616E-06 224 0.105E-02 0.714E-03
DAV: 8 -0.112219531288E+03 -0.65217E-04 -0.62854E-06 180 0.107E-02 0.367E-03
DAV: 9 -0.112219561789E+03 -0.30500E-04 -0.16493E-06 224 0.605E-03 0.219E-03
DAV: 10 -0.112219583934E+03 -0.22145E-04 -0.11305E-06 216 0.475E-03 0.115E-03
DAV: 11 -0.112219617378E+03 -0.33444E-04 -0.85783E-07 216 0.384E-03 0.123E-03
DAV: 12 -0.112219632068E+03 -0.14690E-04 -0.41189E-07 224 0.244E-03 0.947E-04
DAV: 13 -0.112219651840E+03 -0.19773E-04 -0.78407E-07 216 0.320E-03 0.412E-04
DAV: 14 -0.112219660190E+03 -0.83499E-05 -0.40733E-07 224 0.202E-03
24 F= -.11221966E+03 E0= -.11222159E+03 d E =-.104550E-01 mag= 2.0000
trial-energy change: -0.010455 1 .order -0.010503 -0.018951 -0.002055
step: 0.4293(harm= 0.4284) dis= 0.01283 next Energy= -112.219788 (dE=-0.106E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112219725277E+03 -0.73437E-04 -0.33910E-02 264 0.741E-01 0.453E-02
DAV: 2 -0.112219789616E+03 -0.64339E-04 -0.88132E-04 224 0.103E-01 0.243E-02
DAV: 3 -0.112219782190E+03 0.74259E-05 -0.25105E-05 256 0.212E-02
25 F= -.11221978E+03 E0= -.11222171E+03 d E =-.105770E-01 mag= 2.0000
curvature: -0.54 expect dE=-0.241E-01 dE for cont linesearch -0.246E-07
trial: gam= 0.89334 g(F)= 0.444E-01 g(S)= 0.000E+00 ort =-0.755E-04 (trialstep = 0.340E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112225137185E+03 -0.53476E-02 -0.18499E+00 224 0.548E+00 0.314E-01
DAV: 2 -0.112228340021E+03 -0.32028E-02 -0.45984E-02 232 0.744E-01 0.180E-01
DAV: 3 -0.112228350599E+03 -0.10578E-04 -0.12670E-03 256 0.159E-01 0.110E-01
DAV: 4 -0.112228396260E+03 -0.45661E-04 -0.82806E-04 248 0.127E-01 0.428E-02
DAV: 5 -0.112228616367E+03 -0.22011E-03 -0.19533E-04 264 0.593E-02 0.225E-02
DAV: 6 -0.112228696850E+03 -0.80483E-04 -0.40542E-05 220 0.231E-02 0.113E-02
DAV: 7 -0.112228732338E+03 -0.35488E-04 -0.32398E-06 224 0.915E-03 0.698E-03
DAV: 8 -0.112228794737E+03 -0.62400E-04 -0.52627E-06 176 0.103E-02 0.402E-03
DAV: 9 -0.112228827636E+03 -0.32899E-04 -0.16498E-06 216 0.585E-03 0.219E-03
DAV: 10 -0.112228847180E+03 -0.19545E-04 -0.11495E-06 208 0.415E-03 0.109E-03
DAV: 11 -0.112228879249E+03 -0.32069E-04 -0.59443E-07 208 0.312E-03 0.101E-03
DAV: 12 -0.112228901238E+03 -0.21989E-04 -0.46269E-07 200 0.270E-03 0.825E-04
DAV: 13 -0.112228922630E+03 -0.21392E-04 -0.73167E-07 208 0.332E-03 0.337E-04
DAV: 14 -0.112228929373E+03 -0.67433E-05 -0.35836E-07 216 0.184E-03
26 F= -.11222893E+03 E0= -.11223086E+03 d E =-.914718E-02 mag= 2.0000
trial-energy change: -0.009147 1 .order -0.009073 -0.015093 -0.003052
step: 0.4228(harm= 0.4266) dis= 0.01224 next Energy= -112.229300 (dE=-0.952E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112229086730E+03 -0.16410E-03 -0.10874E-01 264 0.133E+00 0.762E-02
DAV: 2 -0.112229265000E+03 -0.17827E-03 -0.27545E-03 240 0.182E-01 0.437E-02
DAV: 3 -0.112229262528E+03 0.24722E-05 -0.76229E-05 256 0.389E-02
27 F= -.11222926E+03 E0= -.11223120E+03 d E =-.948034E-02 mag= 2.0000
curvature: -0.69 expect dE=-0.225E-01 dE for cont linesearch -0.803E-07
trial: gam= 0.72636 g(F)= 0.324E-01 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112234865585E+03 -0.56006E-02 -0.15261E+00 232 0.492E+00 0.279E-01
DAV: 2 -0.112237577032E+03 -0.27114E-02 -0.36273E-02 240 0.659E-01 0.151E-01
DAV: 3 -0.112237647576E+03 -0.70544E-04 -0.85884E-04 256 0.126E-01 0.914E-02
DAV: 4 -0.112237692200E+03 -0.44624E-04 -0.67503E-04 240 0.118E-01 0.354E-02
DAV: 5 -0.112237798762E+03 -0.10656E-03 -0.15278E-04 272 0.504E-02 0.218E-02
DAV: 6 -0.112237812641E+03 -0.13878E-04 -0.45260E-05 232 0.263E-02 0.104E-02
DAV: 7 -0.112237824946E+03 -0.12305E-04 -0.44350E-06 216 0.960E-03 0.641E-03
DAV: 8 -0.112237840195E+03 -0.15250E-04 -0.23658E-06 200 0.731E-03 0.275E-03
DAV: 9 -0.112237852751E+03 -0.12555E-04 -0.14743E-06 216 0.528E-03 0.140E-03
DAV: 10 -0.112237859943E+03 -0.71921E-05 -0.45328E-07 208 0.281E-03
28 F= -.11223786E+03 E0= -.11223979E+03 d E =-.859741E-02 mag= 2.0000
trial-energy change: -0.008597 1 .order -0.008542 -0.011597 -0.005486
step: 0.6483(harm= 0.6772) dis= 0.01795 next Energy= -112.240130 (dE=-0.109E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112238271451E+03 -0.41870E-03 -0.10203E+00 232 0.402E+00 0.226E-01
DAV: 2 -0.112240105941E+03 -0.18345E-02 -0.24621E-02 220 0.542E-01 0.123E-01
DAV: 3 -0.112240156081E+03 -0.50140E-04 -0.57264E-04 256 0.104E-01 0.746E-02
DAV: 4 -0.112240163540E+03 -0.74590E-05 -0.45947E-04 240 0.967E-02 0.299E-02
DAV: 5 -0.112240240261E+03 -0.76722E-04 -0.10280E-04 240 0.416E-02 0.179E-02
DAV: 6 -0.112240250587E+03 -0.10326E-04 -0.31867E-05 236 0.221E-02 0.837E-03
DAV: 7 -0.112240259618E+03 -0.90316E-05 -0.30203E-06 208 0.805E-03
29 F= -.11224026E+03 E0= -.11224219E+03 d E =-.109971E-01 mag= 2.0000
curvature: -1.13 expect dE=-0.177E-01 dE for cont linesearch -0.162E-04
trial: gam= 0.44557 g(F)= 0.157E-01 g(S)= 0.000E+00 ort = 0.125E-02 (trialstep = 0.415E+00)
search vector abs. value= 0.384E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112243465491E+03 -0.32149E-02 -0.84309E-01 208 0.367E+00 0.234E-01
DAV: 2 -0.112245068946E+03 -0.16035E-02 -0.21721E-02 248 0.510E-01 0.109E-01
DAV: 3 -0.112245150554E+03 -0.81608E-04 -0.69865E-04 256 0.101E-01 0.661E-02
DAV: 4 -0.112245167914E+03 -0.17360E-04 -0.21480E-04 268 0.742E-02 0.292E-02
DAV: 5 -0.112245231492E+03 -0.63577E-04 -0.85714E-05 272 0.364E-02 0.164E-02
DAV: 6 -0.112245244926E+03 -0.13435E-04 -0.10516E-05 208 0.154E-02 0.992E-03
DAV: 7 -0.112245263935E+03 -0.19009E-04 -0.11822E-05 192 0.136E-02 0.490E-03
DAV: 8 -0.112245274047E+03 -0.10112E-04 -0.16318E-06 216 0.551E-03 0.316E-03
DAV: 9 -0.112245289393E+03 -0.15346E-04 -0.14800E-06 184 0.506E-03 0.100E-03
DAV: 10 -0.112245296737E+03 -0.73441E-05 -0.31057E-07 240 0.201E-03
30 F= -.11224530E+03 E0= -.11224723E+03 d E =-.503712E-02 mag= 2.0000
trial-energy change: -0.005037 1 .order -0.004994 -0.006745 -0.003244
step: 0.7548(harm= 0.7999) dis= 0.01063 next Energy= -112.246647 (dE=-0.639E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112245597944E+03 -0.30855E-03 -0.56384E-01 208 0.300E+00 0.191E-01
DAV: 2 -0.112246662150E+03 -0.10642E-02 -0.14498E-02 240 0.417E-01 0.894E-02
DAV: 3 -0.112246709309E+03 -0.47159E-04 -0.46826E-04 256 0.832E-02 0.540E-02
DAV: 4 -0.112246713993E+03 -0.46835E-05 -0.14419E-04 252 0.608E-02 0.237E-02
DAV: 5 -0.112246752478E+03 -0.38485E-04 -0.57452E-05 248 0.299E-02 0.134E-02
DAV: 6 -0.112246761717E+03 -0.92396E-05 -0.70913E-06 192 0.127E-02
31 F= -.11224676E+03 E0= -.11224869E+03 d E =-.650210E-02 mag= 2.0000
curvature: -0.93 expect dE=-0.178E-01 dE for cont linesearch -0.255E-04
trial: gam= 1.20706 g(F)= 0.190E-01 g(S)= 0.000E+00 ort = 0.103E-02 (trialstep = 0.239E+00)
search vector abs. value= 0.775E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112249598936E+03 -0.28465E-02 -0.48601E-01 208 0.280E+00 0.164E-01
DAV: 2 -0.112250350423E+03 -0.75149E-03 -0.11986E-02 240 0.376E-01 0.876E-02
DAV: 3 -0.112250385138E+03 -0.34715E-04 -0.35797E-04 256 0.766E-02 0.561E-02
DAV: 4 -0.112250412180E+03 -0.27042E-04 -0.23881E-04 240 0.734E-02 0.244E-02
DAV: 5 -0.112250475582E+03 -0.63402E-04 -0.50696E-05 272 0.289E-02 0.150E-02
DAV: 6 -0.112250501425E+03 -0.25843E-04 -0.21477E-05 232 0.191E-02 0.657E-03
DAV: 7 -0.112250528467E+03 -0.27042E-04 -0.34113E-06 188 0.736E-03 0.338E-03
DAV: 8 -0.112250554043E+03 -0.25576E-04 -0.82453E-07 208 0.359E-03 0.195E-03
DAV: 9 -0.112250575060E+03 -0.21017E-04 -0.42474E-07 208 0.282E-03 0.764E-04
DAV: 10 -0.112250591796E+03 -0.16736E-04 -0.26135E-07 200 0.201E-03 0.482E-04
DAV: 11 -0.112250610297E+03 -0.18500E-04 -0.21800E-07 200 0.146E-03 0.339E-04
DAV: 12 -0.112250621750E+03 -0.11453E-04 -0.17657E-07 208 0.112E-03 0.212E-04
DAV: 13 -0.112250629759E+03 -0.80095E-05 -0.13860E-07 208 0.890E-04
32 F= -.11225063E+03 E0= -.11225256E+03 d E =-.386804E-02 mag= 2.0000
trial-energy change: -0.003868 1 .order -0.003790 -0.004858 -0.002723
step: 0.4555(harm= 0.5450) dis= 0.00837 next Energy= -112.251914 (dE=-0.515E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112251449246E+03 -0.82750E-03 -0.39525E-01 256 0.252E+00 0.148E-01
DAV: 2 -0.112252042095E+03 -0.59285E-03 -0.96884E-03 232 0.339E-01 0.793E-02
DAV: 3 -0.112252064677E+03 -0.22581E-04 -0.30085E-04 256 0.692E-02 0.507E-02
DAV: 4 -0.112252080041E+03 -0.15364E-04 -0.18439E-04 256 0.650E-02 0.221E-02
DAV: 5 -0.112252128162E+03 -0.48121E-04 -0.41192E-05 256 0.259E-02 0.133E-02
DAV: 6 -0.112252145809E+03 -0.17647E-04 -0.15780E-05 232 0.167E-02 0.599E-03
DAV: 7 -0.112252165710E+03 -0.19902E-04 -0.28339E-06 204 0.679E-03 0.301E-03
DAV: 8 -0.112252183649E+03 -0.17939E-04 -0.64725E-07 200 0.319E-03 0.174E-03
DAV: 9 -0.112252197530E+03 -0.13881E-04 -0.29841E-07 208 0.246E-03 0.650E-04
DAV: 10 -0.112252207786E+03 -0.10256E-04 -0.16910E-07 200 0.169E-03 0.377E-04
DAV: 11 -0.112252218680E+03 -0.10894E-04 -0.10079E-07 200 0.108E-03 0.261E-04
DAV: 12 -0.112252226078E+03 -0.73984E-05 -0.83663E-08 208 0.830E-04
33 F= -.11225223E+03 E0= -.11225416E+03 d E =-.546436E-02 mag= 2.0000
curvature: -0.95 expect dE=-0.230E-01 dE for cont linesearch -0.136E-03
trial: gam= 1.17914 g(F)= 0.242E-01 g(S)= 0.000E+00 ort = 0.333E-02 (trialstep = 0.157E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255428907E+03 -0.32102E-02 -0.33740E-01 248 0.231E+00 0.138E-01
DAV: 2 -0.112255996923E+03 -0.56802E-03 -0.85708E-03 232 0.316E-01 0.751E-02
DAV: 3 -0.112255992470E+03 0.44531E-05 -0.23985E-04 256 0.696E-02 0.481E-02
DAV: 4 -0.112256006221E+03 -0.13751E-04 -0.30235E-04 252 0.761E-02 0.236E-02
DAV: 5 -0.112256030491E+03 -0.24270E-04 -0.46829E-05 272 0.288E-02 0.165E-02
DAV: 6 -0.112256040974E+03 -0.10483E-04 -0.37476E-05 240 0.231E-02 0.548E-03
DAV: 7 -0.112256053140E+03 -0.12167E-04 -0.29282E-06 216 0.692E-03 0.315E-03
DAV: 8 -0.112256066151E+03 -0.13010E-04 -0.76152E-07 208 0.336E-03 0.152E-03
DAV: 9 -0.112256074521E+03 -0.83701E-05 -0.25773E-07 216 0.210E-03
34 F= -.11225607E+03 E0= -.11225801E+03 d E =-.384844E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003848 1 .order -0.003856 -0.004406 -0.003305
step: 0.6269(harm= 0.6275) dis= 0.01565 next Energy= -112.261046 (dE=-0.882E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255127027E+03 0.93912E-03 -0.30369E+00 208 0.693E+00 0.412E-01
DAV: 2 -0.112260302623E+03 -0.51756E-02 -0.76433E-02 232 0.948E-01 0.225E-01
DAV: 3 -0.112260295004E+03 0.76193E-05 -0.21035E-03 272 0.207E-01 0.144E-01
DAV: 4 -0.112260525379E+03 -0.23037E-03 -0.24808E-03 236 0.224E-01 0.686E-02
DAV: 5 -0.112260715101E+03 -0.18972E-03 -0.39958E-04 256 0.866E-02 0.476E-02
DAV: 6 -0.112260767421E+03 -0.52320E-04 -0.32286E-04 240 0.693E-02 0.164E-02
DAV: 7 -0.112260839030E+03 -0.71609E-04 -0.26471E-05 256 0.206E-02 0.973E-03
DAV: 8 -0.112260904640E+03 -0.65610E-04 -0.51357E-06 192 0.940E-03 0.461E-03
DAV: 9 -0.112260952192E+03 -0.47552E-04 -0.23143E-06 208 0.637E-03 0.179E-03
DAV: 10 -0.112260983694E+03 -0.31502E-04 -0.96039E-07 208 0.398E-03 0.124E-03
DAV: 11 -0.112261022796E+03 -0.39102E-04 -0.12569E-06 208 0.409E-03 0.825E-04
DAV: 12 -0.112261044659E+03 -0.21863E-04 -0.10517E-06 216 0.318E-03 0.727E-04
DAV: 13 -0.112261059704E+03 -0.15045E-04 -0.69131E-07 192 0.225E-03 0.400E-04
DAV: 14 -0.112261067948E+03 -0.82439E-05 -0.45224E-07 232 0.170E-03
35 F= -.11226107E+03 E0= -.11226300E+03 d E =-.884187E-02 mag= 2.0000
curvature: -1.56 expect dE=-0.250E-01 dE for cont linesearch -0.827E-07
trial: gam= 0.99053 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.861E-04 (trialstep = 0.229E+00)
search vector abs. value= 0.153E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112262579877E+03 -0.15202E-02 -0.75678E-01 216 0.337E+00 0.199E-01
DAV: 2 -0.112263843672E+03 -0.12638E-02 -0.18583E-02 244 0.453E-01 0.112E-01
DAV: 3 -0.112263916792E+03 -0.73120E-04 -0.51424E-04 256 0.972E-02 0.702E-02
DAV: 4 -0.112264004161E+03 -0.87369E-04 -0.66091E-04 244 0.111E-01 0.353E-02
DAV: 5 -0.112264037854E+03 -0.33694E-04 -0.98868E-05 280 0.414E-02 0.261E-02
DAV: 6 -0.112264039915E+03 -0.20604E-05 -0.65253E-05 256 0.309E-02
36 F= -.11226404E+03 E0= -.11226597E+03 d E =-.297197E-02 mag= 2.0000
trial-energy change: -0.002972 1 .order -0.003024 -0.003685 -0.002364
step: 0.6376(harm= 0.6376) dis= 0.01625 next Energy= -112.266207 (dE=-0.514E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112261307950E+03 0.27299E-02 -0.24234E+00 208 0.603E+00 0.357E-01
DAV: 2 -0.112265521427E+03 -0.42135E-02 -0.59914E-02 244 0.811E-01 0.200E-01
DAV: 3 -0.112265641796E+03 -0.12037E-03 -0.14663E-03 248 0.170E-01 0.125E-01
DAV: 4 -0.112265930559E+03 -0.28876E-03 -0.21811E-03 236 0.196E-01 0.632E-02
DAV: 5 -0.112266041293E+03 -0.11073E-03 -0.30644E-04 264 0.740E-02 0.460E-02
DAV: 6 -0.112266053526E+03 -0.12233E-04 -0.21555E-04 256 0.560E-02 0.158E-02
DAV: 7 -0.112266095192E+03 -0.41666E-04 -0.20865E-05 216 0.171E-02 0.859E-03
DAV: 8 -0.112266143517E+03 -0.48325E-04 -0.80134E-06 200 0.107E-02 0.368E-03
DAV: 9 -0.112266173374E+03 -0.29857E-04 -0.18273E-06 224 0.524E-03 0.219E-03
DAV: 10 -0.112266196937E+03 -0.23563E-04 -0.69850E-07 216 0.363E-03 0.844E-04
DAV: 11 -0.112266221713E+03 -0.24776E-04 -0.52310E-07 208 0.256E-03 0.689E-04
DAV: 12 -0.112266237605E+03 -0.15892E-04 -0.21376E-07 224 0.129E-03 0.549E-04
DAV: 13 -0.112266254362E+03 -0.16757E-04 -0.27229E-07 200 0.141E-03 0.309E-04
DAV: 14 -0.112266267214E+03 -0.12852E-04 -0.23545E-07 216 0.114E-03 0.297E-04
DAV: 15 -0.112266272150E+03 -0.49363E-05 -0.10998E-07 216 0.901E-04
37 F= -.11226627E+03 E0= -.11226820E+03 d E =-.520420E-02 mag= 2.0000
curvature: -3.03 expect dE=-0.407E-01 dE for cont linesearch -0.869E-06
trial: gam= 0.62895 g(F)= 0.134E-01 g(S)= 0.000E+00 ort = 0.210E-03 (trialstep = 0.310E+00)
search vector abs. value= 0.744E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112267736455E+03 -0.14692E-02 -0.78147E-01 216 0.345E+00 0.204E-01
DAV: 2 -0.112269116760E+03 -0.13803E-02 -0.19214E-02 236 0.470E-01 0.107E-01
DAV: 3 -0.112269197021E+03 -0.80260E-04 -0.54516E-04 280 0.874E-02 0.660E-02
DAV: 4 -0.112269236265E+03 -0.39244E-04 -0.27227E-04 248 0.800E-02 0.251E-02
DAV: 5 -0.112269285841E+03 -0.49576E-04 -0.70194E-05 272 0.323E-02 0.167E-02
DAV: 6 -0.112269294100E+03 -0.82590E-05 -0.17836E-05 240 0.173E-02
38 F= -.11226929E+03 E0= -.11227123E+03 d E =-.302195E-02 mag= 2.0000
trial-energy change: -0.003022 1 .order -0.003091 -0.004210 -0.001972
step: 0.9122(harm= 0.5839) dis= 0.01643 next Energy= -112.270702 (dE=-0.443E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112262718354E+03 0.65675E-02 -0.29380E+00 208 0.667E+00 0.398E-01
DAV: 2 -0.112268097030E+03 -0.53787E-02 -0.72454E-02 216 0.912E-01 0.206E-01
DAV: 3 -0.112268336153E+03 -0.23912E-03 -0.20202E-03 264 0.169E-01 0.127E-01
DAV: 4 -0.112268475322E+03 -0.13917E-03 -0.98658E-04 232 0.154E-01 0.481E-02
DAV: 5 -0.112268657972E+03 -0.18265E-03 -0.25997E-04 248 0.625E-02 0.321E-02
DAV: 6 -0.112268685233E+03 -0.27261E-04 -0.63319E-05 272 0.326E-02 0.174E-02
DAV: 7 -0.112268728382E+03 -0.43149E-04 -0.14964E-05 204 0.158E-02 0.870E-03
DAV: 8 -0.112268781893E+03 -0.53511E-04 -0.49010E-06 196 0.897E-03 0.372E-03
DAV: 9 -0.112268815200E+03 -0.33308E-04 -0.19946E-06 232 0.535E-03 0.221E-03
DAV: 10 -0.112268843236E+03 -0.28036E-04 -0.99114E-07 200 0.412E-03 0.117E-03
DAV: 11 -0.112268882942E+03 -0.39705E-04 -0.16335E-06 208 0.463E-03 0.122E-03
DAV: 12 -0.112268895892E+03 -0.12950E-04 -0.54052E-07 240 0.236E-03 0.114E-03
DAV: 13 -0.112268908710E+03 -0.12818E-04 -0.43115E-07 192 0.219E-03 0.410E-04
DAV: 14 -0.112268924067E+03 -0.15356E-04 -0.52274E-07 216 0.182E-03 0.474E-04
DAV: 15 -0.112268927733E+03 -0.36663E-05 -0.13694E-07 240 0.103E-03
39 F= -.11226893E+03 E0= -.11227086E+03 d E =-.265558E-02 mag= 2.0000
curvature: 0.70 expect dE= 0.297E-01 dE for cont linesearch 0.551E-03
ZBRENT: interpolating
opt : 0.5839 next Energy= -112.270163 (dE=-0.389E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112268375625E+03 0.54844E-03 -0.87378E-01 208 0.364E+00 0.216E-01
DAV: 2 -0.112269942129E+03 -0.15665E-02 -0.21618E-02 236 0.498E-01 0.114E-01
DAV: 3 -0.112270026573E+03 -0.84443E-04 -0.62136E-04 272 0.940E-02 0.700E-02
DAV: 4 -0.112270064979E+03 -0.38406E-04 -0.32153E-04 260 0.864E-02 0.272E-02
DAV: 5 -0.112270115617E+03 -0.50638E-04 -0.80986E-05 288 0.347E-02 0.180E-02
DAV: 6 -0.112270127042E+03 -0.11426E-04 -0.20552E-05 224 0.187E-02 0.932E-03
DAV: 7 -0.112270144301E+03 -0.17259E-04 -0.41853E-06 200 0.839E-03 0.485E-03
DAV: 8 -0.112270165793E+03 -0.21491E-04 -0.19203E-06 208 0.557E-03 0.200E-03
DAV: 9 -0.112270176764E+03 -0.10971E-04 -0.69537E-07 224 0.315E-03 0.121E-03
DAV: 10 -0.112270184972E+03 -0.82073E-05 -0.28576E-07 216 0.223E-03
40 F= -.11227018E+03 E0= -.11227212E+03 d E =-.391282E-02 mag= 2.0000
curvature: -1.11 expect dE=-0.171E-01 dE for cont linesearch -0.245E-06
trial: gam= 1.16622 g(F)= 0.154E-01 g(S)= 0.000E+00 ort =-0.128E-03 (trialstep = 0.234E+00)
search vector abs. value= 0.116E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112271763831E+03 -0.15871E-02 -0.71530E-01 232 0.327E+00 0.188E-01
DAV: 2 -0.112272985981E+03 -0.12221E-02 -0.16638E-02 240 0.429E-01 0.968E-02
DAV: 3 -0.112273039230E+03 -0.53250E-04 -0.42370E-04 272 0.773E-02 0.597E-02
DAV: 4 -0.112273073952E+03 -0.34721E-04 -0.20702E-04 256 0.704E-02 0.211E-02
DAV: 5 -0.112273116966E+03 -0.43014E-04 -0.56544E-05 264 0.286E-02 0.138E-02
DAV: 6 -0.112273128443E+03 -0.11477E-04 -0.12473E-05 208 0.146E-02 0.718E-03
DAV: 7 -0.112273143261E+03 -0.14818E-04 -0.31736E-06 192 0.745E-03 0.364E-03
DAV: 8 -0.112273158578E+03 -0.15316E-04 -0.11632E-06 192 0.427E-03 0.166E-03
DAV: 9 -0.112273166856E+03 -0.82780E-05 -0.37761E-07 224 0.261E-03
41 F= -.11227317E+03 E0= -.11227510E+03 d E =-.298188E-02 mag= 2.0000
trial-energy change: -0.002982 1 .order -0.002986 -0.003565 -0.002406
step: 0.7184(harm= 0.7184) dis= 0.01627 next Energy= -112.275669 (dE=-0.548E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112269478816E+03 0.36798E-02 -0.30854E+00 208 0.680E+00 0.390E-01
DAV: 2 -0.112274818552E+03 -0.53397E-02 -0.71607E-02 240 0.889E-01 0.201E-01
DAV: 3 -0.112274991782E+03 -0.17323E-03 -0.18474E-03 256 0.160E-01 0.123E-01
DAV: 4 -0.112275108193E+03 -0.11641E-03 -0.84172E-04 256 0.143E-01 0.432E-02
DAV: 5 -0.112275276974E+03 -0.16878E-03 -0.24607E-04 240 0.588E-02 0.281E-02
DAV: 6 -0.112275312922E+03 -0.35948E-04 -0.49146E-05 256 0.285E-02 0.151E-02
DAV: 7 -0.112275361760E+03 -0.48838E-04 -0.99889E-06 200 0.133E-02 0.763E-03
DAV: 8 -0.112275411898E+03 -0.50138E-04 -0.32277E-06 192 0.729E-03 0.340E-03
DAV: 9 -0.112275439100E+03 -0.27202E-04 -0.12596E-06 224 0.484E-03 0.157E-03
DAV: 10 -0.112275463625E+03 -0.24525E-04 -0.68609E-07 192 0.378E-03 0.822E-04
DAV: 11 -0.112275491658E+03 -0.28033E-04 -0.51548E-07 208 0.294E-03 0.646E-04
DAV: 12 -0.112275506059E+03 -0.14401E-04 -0.27201E-07 208 0.168E-03 0.544E-04
DAV: 13 -0.112275516453E+03 -0.10394E-04 -0.18394E-07 216 0.133E-03 0.270E-04
DAV: 14 -0.112275527985E+03 -0.11533E-04 -0.26334E-07 208 0.135E-03 0.418E-04
DAV: 15 -0.112275529770E+03 -0.17849E-05 -0.62956E-08 240 0.865E-04
42 F= -.11227553E+03 E0= -.11227746E+03 d E =-.534480E-02 mag= 2.0000
curvature: -2.74 expect dE=-0.770E-01 dE for cont linesearch -0.100E-04
trial: gam= 1.84480 g(F)= 0.282E-01 g(S)= 0.000E+00 ort =-0.652E-03 (trialstep = 0.912E-01)
search vector abs. value= 0.421E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112276930224E+03 -0.14022E-02 -0.39658E-01 248 0.242E+00 0.140E-01
DAV: 2 -0.112277632858E+03 -0.70263E-03 -0.93076E-03 236 0.318E-01 0.722E-02
DAV: 3 -0.112277640034E+03 -0.71755E-05 -0.20406E-04 272 0.563E-02 0.451E-02
DAV: 4 -0.112277636320E+03 0.37132E-05 -0.16832E-04 252 0.606E-02 0.171E-02
DAV: 5 -0.112277669560E+03 -0.33240E-04 -0.37431E-05 272 0.244E-02 0.126E-02
DAV: 6 -0.112277677794E+03 -0.82339E-05 -0.11194E-05 224 0.132E-02
43 F= -.11227768E+03 E0= -.11227961E+03 d E =-.214802E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002148 1 .order -0.002199 -0.002458 -0.001939
step: 0.3647(harm= 0.4319) dis= 0.01605 next Energy= -112.281352 (dE=-0.582E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112274012627E+03 0.36569E-02 -0.35711E+00 208 0.726E+00 0.418E-01
DAV: 2 -0.112280526917E+03 -0.65143E-02 -0.83656E-02 232 0.955E-01 0.216E-01
DAV: 3 -0.112280628360E+03 -0.10144E-03 -0.17688E-03 252 0.166E-01 0.134E-01
DAV: 4 -0.112280694911E+03 -0.66552E-04 -0.13881E-03 248 0.176E-01 0.498E-02
DAV: 5 -0.112280935067E+03 -0.24016E-03 -0.32300E-04 256 0.716E-02 0.363E-02
DAV: 6 -0.112280974599E+03 -0.39532E-04 -0.94495E-05 264 0.372E-02 0.182E-02
DAV: 7 -0.112281036372E+03 -0.61773E-04 -0.11700E-05 200 0.140E-02 0.979E-03
DAV: 8 -0.112281109721E+03 -0.73349E-04 -0.73191E-06 200 0.111E-02 0.348E-03
DAV: 9 -0.112281142829E+03 -0.33108E-04 -0.26392E-06 208 0.643E-03 0.264E-03
DAV: 10 -0.112281162930E+03 -0.20101E-04 -0.77026E-07 216 0.412E-03 0.157E-03
DAV: 11 -0.112281190209E+03 -0.27279E-04 -0.13530E-06 208 0.529E-03 0.105E-03
DAV: 12 -0.112281203421E+03 -0.13212E-04 -0.62419E-07 216 0.290E-03 0.141E-03
DAV: 13 -0.112281211705E+03 -0.82842E-05 -0.35490E-07 224 0.214E-03
44 F= -.11228121E+03 E0= -.11228314E+03 d E =-.568193E-02 mag= 2.0000
curvature: -3.24 expect dE=-0.348E-01 dE for cont linesearch -0.165E-03
ZBRENT: extrapolating
opt : 0.4408 next Energy= -112.281388 (dE=-0.586E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112280830285E+03 0.37314E-03 -0.27605E-01 232 0.202E+00 0.116E-01
DAV: 2 -0.112281328667E+03 -0.49838E-03 -0.65074E-03 232 0.266E-01 0.603E-02
DAV: 3 -0.112281330923E+03 -0.22567E-05 -0.14046E-04 264 0.468E-02 0.376E-02
DAV: 4 -0.112281326796E+03 0.41275E-05 -0.11856E-04 264 0.508E-02 0.144E-02
DAV: 5 -0.112281348873E+03 -0.22077E-04 -0.25837E-05 272 0.202E-02 0.106E-02
DAV: 6 -0.112281354995E+03 -0.61222E-05 -0.75391E-06 216 0.111E-02
45 F= -.11228135E+03 E0= -.11228329E+03 d E =-.582522E-02 mag= 2.0000
curvature: -3.46 expect dE=-0.455E-01 dE for cont linesearch -0.345E-07
trial: gam= 0.36656 g(F)= 0.131E-01 g(S)= 0.000E+00 ort =-0.648E-04 (trialstep = 0.161E+00)
search vector abs. value= 0.697E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112282721140E+03 -0.13723E-02 -0.19953E-01 216 0.173E+00 0.101E-01
DAV: 2 -0.112283122126E+03 -0.40099E-03 -0.51314E-03 232 0.241E-01 0.607E-02
DAV: 3 -0.112283112528E+03 0.95981E-05 -0.13177E-04 264 0.522E-02 0.369E-02
DAV: 4 -0.112283125868E+03 -0.13340E-04 -0.16573E-04 248 0.541E-02 0.174E-02
DAV: 5 -0.112283136303E+03 -0.10435E-04 -0.22812E-05 232 0.220E-02 0.119E-02
DAV: 6 -0.112283142789E+03 -0.64865E-05 -0.24982E-05 240 0.189E-02
46 F= -.11228314E+03 E0= -.11228508E+03 d E =-.178779E-02 mag= 2.0000
trial-energy change: -0.001788 1 .order -0.001791 -0.002114 -0.001468
step: 0.5272(harm= 0.5272) dis= 0.00920 next Energy= -112.284814 (dE=-0.346E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112282655973E+03 0.48033E-03 -0.10306E+00 208 0.393E+00 0.228E-01
DAV: 2 -0.112284698172E+03 -0.20422E-02 -0.26101E-02 248 0.542E-01 0.137E-01
DAV: 3 -0.112284630318E+03 0.67854E-04 -0.58619E-04 272 0.114E-01 0.830E-02
DAV: 4 -0.112284684394E+03 -0.54076E-04 -0.78517E-04 232 0.116E-01 0.381E-02
DAV: 5 -0.112284730731E+03 -0.46338E-04 -0.11134E-04 256 0.481E-02 0.247E-02
DAV: 6 -0.112284754701E+03 -0.23969E-04 -0.95250E-05 264 0.372E-02 0.927E-03
DAV: 7 -0.112284769351E+03 -0.14650E-04 -0.74251E-06 248 0.119E-02 0.532E-03
DAV: 8 -0.112284789780E+03 -0.20429E-04 -0.38232E-06 208 0.725E-03 0.365E-03
DAV: 9 -0.112284809886E+03 -0.20106E-04 -0.89522E-07 216 0.401E-03 0.198E-03
DAV: 10 -0.112284822486E+03 -0.12600E-04 -0.69773E-07 224 0.344E-03 0.733E-04
DAV: 11 -0.112284833907E+03 -0.11421E-04 -0.39066E-07 224 0.228E-03 0.668E-04
DAV: 12 -0.112284846602E+03 -0.12695E-04 -0.28923E-07 216 0.148E-03 0.759E-04
DAV: 13 -0.112284853735E+03 -0.71327E-05 -0.15070E-07 224 0.111E-03
47 F= -.11228485E+03 E0= -.11228679E+03 d E =-.349874E-02 mag= 2.0000
curvature: -1.40 expect dE=-0.941E-02 dE for cont linesearch -0.158E-05
trial: gam= 0.48314 g(F)= 0.671E-02 g(S)= 0.000E+00 ort = 0.281E-03 (trialstep = 0.234E+00)
search vector abs. value= 0.233E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285957991E+03 -0.11114E-02 -0.14730E-01 240 0.152E+00 0.800E-02
DAV: 2 -0.112286217815E+03 -0.25982E-03 -0.34748E-03 248 0.199E-01 0.462E-02
DAV: 3 -0.112286212261E+03 0.55541E-05 -0.84689E-05 264 0.374E-02
48 F= -.11228621E+03 E0= -.11228814E+03 d E =-.135853E-02 mag= 2.0000
trial-energy change: -0.001359 1 .order -0.001390 -0.001605 -0.001174
step: 0.8723(harm= 0.8723) dis= 0.00882 next Energy= -112.287842 (dE=-0.299E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112285759355E+03 0.45846E-03 -0.10862E+00 232 0.411E+00 0.221E-01
DAV: 2 -0.112287603224E+03 -0.18439E-02 -0.24909E-02 236 0.532E-01 0.127E-01
DAV: 3 -0.112287578114E+03 0.25110E-04 -0.63034E-04 272 0.998E-02 0.802E-02
DAV: 4 -0.112287594435E+03 -0.16321E-04 -0.50865E-04 240 0.101E-01 0.304E-02
DAV: 5 -0.112287685394E+03 -0.90959E-04 -0.96031E-05 248 0.432E-02 0.199E-02
DAV: 6 -0.112287728970E+03 -0.43576E-04 -0.55834E-05 248 0.300E-02 0.919E-03
DAV: 7 -0.112287758925E+03 -0.29955E-04 -0.51147E-06 208 0.971E-03 0.578E-03
DAV: 8 -0.112287793756E+03 -0.34831E-04 -0.31056E-06 196 0.737E-03 0.248E-03
DAV: 9 -0.112287816831E+03 -0.23076E-04 -0.91488E-07 216 0.386E-03 0.110E-03
DAV: 10 -0.112287835060E+03 -0.18228E-04 -0.39711E-07 200 0.220E-03 0.742E-04
DAV: 11 -0.112287854874E+03 -0.19815E-04 -0.54862E-07 200 0.230E-03 0.565E-04
DAV: 12 -0.112287863479E+03 -0.86049E-05 -0.23962E-07 232 0.154E-03
49 F= -.11228786E+03 E0= -.11228980E+03 d E =-.300974E-02 mag= 2.0000
curvature: -1.48 expect dE=-0.210E-01 dE for cont linesearch -0.538E-06
trial: gam= 2.14268 g(F)= 0.142E-01 g(S)= 0.000E+00 ort = 0.919E-04 (trialstep = 0.694E-01)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288642531E+03 -0.78766E-03 -0.73307E-02 248 0.107E+00 0.559E-02
DAV: 2 -0.112288769849E+03 -0.12732E-03 -0.17140E-03 248 0.139E-01 0.305E-02
DAV: 3 -0.112288767611E+03 0.22376E-05 -0.39240E-05 256 0.244E-02
50 F= -.11228877E+03 E0= -.11229070E+03 d E =-.904132E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000904 1 .order -0.000911 -0.000996 -0.000825
step: 0.2775(harm= 0.4041) dis= 0.00663 next Energy= -112.290765 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112289267351E+03 -0.49750E-03 -0.65701E-01 240 0.319E+00 0.169E-01
DAV: 2 -0.112290375369E+03 -0.11080E-02 -0.14924E-02 244 0.410E-01 0.924E-02
DAV: 3 -0.112290365250E+03 0.10119E-04 -0.35386E-04 256 0.728E-02 0.580E-02
DAV: 4 -0.112290369354E+03 -0.41032E-05 -0.19857E-04 248 0.682E-02 0.195E-02
DAV: 5 -0.112290427195E+03 -0.57842E-04 -0.55251E-05 256 0.298E-02 0.128E-02
DAV: 6 -0.112290447430E+03 -0.20235E-04 -0.10318E-05 208 0.137E-02 0.705E-03
DAV: 7 -0.112290474644E+03 -0.27214E-04 -0.28478E-06 196 0.703E-03 0.341E-03
DAV: 8 -0.112290499081E+03 -0.24436E-04 -0.11438E-06 208 0.426E-03 0.164E-03
DAV: 9 -0.112290513579E+03 -0.14499E-04 -0.44153E-07 216 0.277E-03 0.824E-04
DAV: 10 -0.112290526635E+03 -0.13056E-04 -0.23291E-07 192 0.204E-03 0.464E-04
DAV: 11 -0.112290542815E+03 -0.16181E-04 -0.23919E-07 208 0.166E-03 0.398E-04
DAV: 12 -0.112290549440E+03 -0.66248E-05 -0.98568E-08 224 0.947E-04
51 F= -.11229055E+03 E0= -.11229248E+03 d E =-.268596E-02 mag= 2.0000
curvature: -1.46 expect dE=-0.796E-02 dE for cont linesearch -0.303E-03
ZBRENT: increasing intervall
opt : 0.6937 next Energy= -112.289771 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112284408973E+03 0.61338E-02 -0.26405E+00 212 0.640E+00 0.333E-01
DAV: 2 -0.112289128108E+03 -0.47191E-02 -0.60962E-02 240 0.830E-01 0.183E-01
DAV: 3 -0.112289179388E+03 -0.51280E-04 -0.13947E-03 256 0.145E-01 0.115E-01
DAV: 4 -0.112289166296E+03 0.13092E-04 -0.79484E-04 248 0.136E-01 0.416E-02
DAV: 5 -0.112289374084E+03 -0.20779E-03 -0.21969E-04 248 0.597E-02 0.258E-02
DAV: 6 -0.112289420367E+03 -0.46283E-04 -0.45435E-05 232 0.280E-02 0.141E-02
DAV: 7 -0.112289478236E+03 -0.57869E-04 -0.76014E-06 196 0.114E-02 0.690E-03
DAV: 8 -0.112289533989E+03 -0.55753E-04 -0.33197E-06 208 0.721E-03 0.293E-03
DAV: 9 -0.112289564012E+03 -0.30023E-04 -0.10866E-06 200 0.435E-03 0.147E-03
DAV: 10 -0.112289595479E+03 -0.31467E-04 -0.65386E-07 216 0.357E-03 0.780E-04
DAV: 11 -0.112289626920E+03 -0.31441E-04 -0.54894E-07 200 0.270E-03 0.655E-04
DAV: 12 -0.112289642516E+03 -0.15596E-04 -0.24469E-07 224 0.151E-03 0.515E-04
DAV: 13 -0.112289661522E+03 -0.19005E-04 -0.32152E-07 208 0.154E-03 0.322E-04
DAV: 14 -0.112289676808E+03 -0.15286E-04 -0.32259E-07 208 0.147E-03 0.338E-04
DAV: 15 -0.112289680234E+03 -0.34260E-05 -0.93675E-08 240 0.937E-04
52 F= -.11228968E+03 E0= -.11229161E+03 d E =-.181675E-02 mag= 2.0000
curvature: 3.76 expect dE= 0.111E+00 dE for cont linesearch 0.258E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4250 next Energy= -112.290919 (dE=-0.306E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112288717169E+03 0.95964E-03 -0.11006E+00 216 0.413E+00 0.216E-01
DAV: 2 -0.112290719471E+03 -0.20023E-02 -0.25696E-02 244 0.537E-01 0.118E-01
DAV: 3 -0.112290717639E+03 0.18314E-05 -0.58193E-04 256 0.954E-02 0.751E-02
DAV: 4 -0.112290690494E+03 0.27145E-04 -0.34396E-04 244 0.886E-02 0.277E-02
DAV: 5 -0.112290777896E+03 -0.87402E-04 -0.93605E-05 264 0.389E-02 0.168E-02
DAV: 6 -0.112290803016E+03 -0.25120E-04 -0.19479E-05 232 0.184E-02 0.887E-03
DAV: 7 -0.112290831112E+03 -0.28096E-04 -0.34547E-06 192 0.753E-03 0.452E-03
DAV: 8 -0.112290859446E+03 -0.28334E-04 -0.16780E-06 208 0.512E-03 0.187E-03
DAV: 9 -0.112290874342E+03 -0.14896E-04 -0.54323E-07 232 0.303E-03 0.910E-04
DAV: 10 -0.112290888656E+03 -0.14314E-04 -0.25530E-07 208 0.214E-03 0.502E-04
DAV: 11 -0.112290904229E+03 -0.15573E-04 -0.24806E-07 208 0.172E-03 0.408E-04
DAV: 12 -0.112290909429E+03 -0.51998E-05 -0.80939E-08 240 0.875E-04
53 F= -.11229091E+03 E0= -.11229284E+03 d E =-.304595E-02 mag= 2.0000
curvature: -0.54 expect dE=-0.472E-02 dE for cont linesearch -0.536E-08
trial: gam= 0.62157 g(F)= 0.878E-02 g(S)= 0.000E+00 ort =-0.348E-04 (trialstep = 0.140E+00)
search vector abs. value= 0.556E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291644590E+03 -0.74036E-03 -0.15485E-01 256 0.154E+00 0.885E-02
DAV: 2 -0.112291949451E+03 -0.30486E-03 -0.37169E-03 244 0.205E-01 0.431E-02
DAV: 3 -0.112291950008E+03 -0.55658E-06 -0.78292E-05 252 0.339E-02
54 F= -.11229195E+03 E0= -.11229388E+03 d E =-.104058E-02 mag= 2.0000
trial-energy change: -0.001041 1 .order -0.001040 -0.001231 -0.000849
step: 0.4534(harm= 0.4534) dis= 0.00762 next Energy= -112.292895 (dE=-0.199E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112291441328E+03 0.50812E-03 -0.76322E-01 244 0.341E+00 0.199E-01
DAV: 2 -0.112292873748E+03 -0.14324E-02 -0.17803E-02 248 0.448E-01 0.976E-02
DAV: 3 -0.112292856819E+03 0.16929E-04 -0.39084E-04 264 0.754E-02 0.591E-02
DAV: 4 -0.112292837835E+03 0.18984E-04 -0.17130E-04 248 0.652E-02 0.171E-02
DAV: 5 -0.112292885321E+03 -0.47486E-04 -0.68244E-05 248 0.315E-02 0.120E-02
DAV: 6 -0.112292898182E+03 -0.12861E-04 -0.39388E-06 224 0.915E-03 0.790E-03
DAV: 7 -0.112292922906E+03 -0.24724E-04 -0.58530E-06 192 0.987E-03 0.350E-03
DAV: 8 -0.112292933486E+03 -0.10580E-04 -0.13270E-06 224 0.543E-03 0.245E-03
DAV: 9 -0.112292944453E+03 -0.10967E-04 -0.11033E-06 192 0.568E-03 0.106E-03
DAV: 10 -0.112292952228E+03 -0.77751E-05 -0.51655E-07 216 0.283E-03
55 F= -.11229295E+03 E0= -.11229488E+03 d E =-.204280E-02 mag= 2.0000
curvature: -1.44 expect dE=-0.514E-02 dE for cont linesearch -0.377E-05
trial: gam= 0.35116 g(F)= 0.357E-02 g(S)= 0.000E+00 ort = 0.382E-03 (trialstep = 0.203E+00)
search vector abs. value= 0.107E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293511496E+03 -0.56704E-03 -0.56643E-02 240 0.929E-01 0.581E-02
DAV: 2 -0.112293620482E+03 -0.10899E-03 -0.13896E-03 256 0.126E-01 0.288E-02
DAV: 3 -0.112293621155E+03 -0.67329E-06 -0.42846E-05 256 0.255E-02
56 F= -.11229362E+03 E0= -.11229555E+03 d E =-.668927E-03 mag= 2.0000
trial-energy change: -0.000669 1 .order -0.000654 -0.000752 -0.000555
step: 0.7746(harm= 0.7746) dis= 0.00573 next Energy= -112.294387 (dE=-0.143E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293645484E+03 -0.25002E-04 -0.44691E-01 232 0.261E+00 0.165E-01
DAV: 2 -0.112294433300E+03 -0.78782E-03 -0.10648E-02 240 0.350E-01 0.825E-02
DAV: 3 -0.112294420121E+03 0.13180E-04 -0.34611E-04 272 0.730E-02 0.486E-02
DAV: 4 -0.112294421793E+03 -0.16718E-05 -0.12684E-04 248 0.492E-02 0.191E-02
DAV: 5 -0.112294439451E+03 -0.17659E-04 -0.33657E-05 264 0.230E-02 0.103E-02
DAV: 6 -0.112294446620E+03 -0.71682E-05 -0.50010E-06 200 0.978E-03
57 F= -.11229445E+03 E0= -.11229638E+03 d E =-.149439E-02 mag= 2.0000
curvature: -1.12 expect dE=-0.243E-02 dE for cont linesearch -0.247E-05
trial: gam= 0.60907 g(F)= 0.217E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.317E+00)
search vector abs. value= 0.632E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294905753E+03 -0.46630E-03 -0.70083E-02 240 0.104E+00 0.593E-02
DAV: 2 -0.112295042418E+03 -0.13666E-03 -0.16538E-03 244 0.137E-01 0.320E-02
DAV: 3 -0.112295045743E+03 -0.33255E-05 -0.46567E-05 264 0.254E-02
58 F= -.11229505E+03 E0= -.11229698E+03 d E =-.599124E-03 mag= 2.0000
trial-energy change: -0.000599 1 .order -0.000584 -0.000718 -0.000449
step: 0.8473(harm= 0.8473) dis= 0.00481 next Energy= -112.295405 (dE=-0.959E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295087249E+03 -0.44831E-04 -0.19389E-01 248 0.172E+00 0.100E-01
DAV: 2 -0.112295417451E+03 -0.33020E-03 -0.43672E-03 248 0.223E-01 0.557E-02
DAV: 3 -0.112295410338E+03 0.71133E-05 -0.14063E-04 264 0.445E-02 0.337E-02
DAV: 4 -0.112295406770E+03 0.35678E-05 -0.46862E-05 248 0.312E-02
59 F= -.11229541E+03 E0= -.11229734E+03 d E =-.960151E-03 mag= 2.0000
curvature: -1.18 expect dE=-0.585E-02 dE for cont linesearch -0.739E-06
trial: gam= 2.31496 g(F)= 0.494E-02 g(S)= 0.000E+00 ort =-0.628E-04 (trialstep = 0.695E-01)
search vector abs. value= 0.385E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112295716350E+03 -0.30601E-03 -0.21059E-02 256 0.568E-01 0.346E-02
DAV: 2 -0.112295764098E+03 -0.47748E-04 -0.47758E-04 240 0.736E-02 0.172E-02
DAV: 3 -0.112295771785E+03 -0.76874E-05 -0.14781E-05 216 0.148E-02
60 F= -.11229577E+03 E0= -.11229770E+03 d E =-.365015E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000365 1 .order -0.000319 -0.000333 -0.000304
step: 0.2779(harm= 0.8001) dis= 0.00444 next Energy= -112.297326 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112296114713E+03 -0.35062E-03 -0.18817E-01 248 0.170E+00 0.956E-02
DAV: 2 -0.112296430020E+03 -0.31531E-03 -0.42028E-03 248 0.216E-01 0.508E-02
DAV: 3 -0.112296418255E+03 0.11766E-04 -0.11580E-04 264 0.394E-02 0.317E-02
DAV: 4 -0.112296413240E+03 0.50147E-05 -0.47857E-05 248 0.310E-02
61 F= -.11229641E+03 E0= -.11229835E+03 d E =-.100647E-02 mag= 2.0000
curvature: -1.57 expect dE=-0.370E-02 dE for cont linesearch -0.136E-03
ZBRENT: increasing intervall
opt : 0.6947 next Energy= -112.296107 (dE=-0.700E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294940776E+03 0.14775E-02 -0.75575E-01 224 0.341E+00 0.191E-01
DAV: 2 -0.112296233877E+03 -0.12931E-02 -0.17102E-02 240 0.436E-01 0.991E-02
DAV: 3 -0.112296218792E+03 0.15085E-04 -0.45492E-04 264 0.786E-02 0.621E-02
DAV: 4 -0.112296219629E+03 -0.83739E-06 -0.18365E-04 248 0.611E-02 0.242E-02
DAV: 5 -0.112296269149E+03 -0.49520E-04 -0.46675E-05 248 0.274E-02 0.132E-02
DAV: 6 -0.112296293903E+03 -0.24753E-04 -0.11796E-05 204 0.152E-02 0.697E-03
DAV: 7 -0.112296329510E+03 -0.35608E-04 -0.40104E-06 192 0.821E-03 0.360E-03
DAV: 8 -0.112296357418E+03 -0.27908E-04 -0.91323E-07 216 0.391E-03 0.213E-03
DAV: 9 -0.112296379890E+03 -0.22472E-04 -0.54030E-07 208 0.292E-03 0.803E-04
DAV: 10 -0.112296393953E+03 -0.14063E-04 -0.25803E-07 224 0.178E-03 0.412E-04
DAV: 11 -0.112296409636E+03 -0.15683E-04 -0.15534E-07 208 0.120E-03 0.329E-04
DAV: 12 -0.112296419335E+03 -0.96985E-05 -0.93269E-08 232 0.927E-04
62 F= -.11229642E+03 E0= -.11229835E+03 d E =-.101256E-02 mag= 2.0000
curvature: 3.55 expect dE= 0.400E-01 dE for cont linesearch 0.534E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4575 next Energy= -112.296577 (dE=-0.117E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112296219253E+03 0.19038E-03 -0.24444E-01 240 0.194E+00 0.107E-01
DAV: 2 -0.112296645841E+03 -0.42659E-03 -0.55813E-03 236 0.249E-01 0.566E-02
DAV: 3 -0.112296643194E+03 0.26468E-05 -0.14725E-04 264 0.447E-02 0.355E-02
DAV: 4 -0.112296647750E+03 -0.45559E-05 -0.62199E-05 264 0.350E-02
63 F= -.11229665E+03 E0= -.11229858E+03 d E =-.124098E-02 mag= 2.0000
curvature: -1.09 expect dE=-0.482E-02 dE for cont linesearch -0.747E-05
trial: gam= 0.86138 g(F)= 0.442E-02 g(S)= 0.000E+00 ort = 0.514E-03 (trialstep = 0.147E+00)
search vector abs. value= 0.339E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297053866E+03 -0.41067E-03 -0.96156E-02 256 0.120E+00 0.703E-02
DAV: 2 -0.112297254876E+03 -0.20101E-03 -0.22729E-03 240 0.158E-01 0.341E-02
DAV: 3 -0.112297261555E+03 -0.66793E-05 -0.47946E-05 272 0.258E-02
64 F= -.11229726E+03 E0= -.11229919E+03 d E =-.613806E-03 mag= 2.0000
trial-energy change: -0.000614 1 .order -0.000608 -0.000716 -0.000501
step: 0.4901(harm= 0.4901) dis= 0.00920 next Energy= -112.297840 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297010917E+03 0.24396E-03 -0.52024E-01 228 0.278E+00 0.170E-01
DAV: 2 -0.112297954015E+03 -0.94310E-03 -0.11842E-02 256 0.360E-01 0.803E-02
DAV: 3 -0.112297953467E+03 0.54829E-06 -0.22198E-04 280 0.595E-02 0.498E-02
DAV: 4 -0.112297934430E+03 0.19037E-04 -0.12476E-04 248 0.507E-02 0.177E-02
DAV: 5 -0.112297979171E+03 -0.44741E-04 -0.37378E-05 256 0.243E-02 0.994E-03
DAV: 6 -0.112297995336E+03 -0.16165E-04 -0.38162E-06 200 0.882E-03 0.574E-03
DAV: 7 -0.112298015725E+03 -0.20389E-04 -0.28291E-06 200 0.640E-03 0.254E-03
DAV: 8 -0.112298024520E+03 -0.87949E-05 -0.53665E-07 216 0.327E-03
65 F= -.11229802E+03 E0= -.11229996E+03 d E =-.137677E-02 mag= 2.0000
curvature: -1.71 expect dE=-0.212E-02 dE for cont linesearch -0.525E-04
ZBRENT: extrapolating
opt : 0.6371 next Energy= -112.298100 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112297915085E+03 0.10064E-03 -0.96127E-02 240 0.120E+00 0.725E-02
DAV: 2 -0.112298100779E+03 -0.18569E-03 -0.22429E-03 220 0.157E-01 0.340E-02
DAV: 3 -0.112298102913E+03 -0.21338E-05 -0.49577E-05 256 0.268E-02
66 F= -.11229810E+03 E0= -.11230004E+03 d E =-.145516E-02 mag= 2.0000
curvature: -2.44 expect dE=-0.438E-02 dE for cont linesearch -0.110E-05
trial: gam= 0.43792 g(F)= 0.180E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.245E+00)
search vector abs. value= 0.819E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112298347101E+03 -0.24632E-03 -0.64840E-02 228 0.972E-01 0.620E-02
DAV: 2 -0.112298471466E+03 -0.12436E-03 -0.14409E-03 232 0.124E-01 0.312E-02
DAV: 3 -0.112298471442E+03 0.24481E-07 -0.43069E-05 264 0.248E-02
67 F= -.11229847E+03 E0= -.11230040E+03 d E =-.368528E-03 mag= 2.0000
trial-energy change: -0.000369 1 .order -0.000354 -0.000427 -0.000280
step: 0.7122(harm= 0.7122) dis= 0.00693 next Energy= -112.298723 (dE=-0.621E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112298324650E+03 0.14682E-03 -0.23699E-01 244 0.186E+00 0.116E-01
DAV: 2 -0.112298756154E+03 -0.43150E-03 -0.53696E-03 240 0.239E-01 0.572E-02
DAV: 3 -0.112298749917E+03 0.62371E-05 -0.14750E-04 280 0.457E-02 0.341E-02
DAV: 4 -0.112298735524E+03 0.14392E-04 -0.56155E-05 244 0.322E-02 0.121E-02
DAV: 5 -0.112298743822E+03 -0.82974E-05 -0.14956E-05 232 0.153E-02
68 F= -.11229874E+03 E0= -.11230068E+03 d E =-.640908E-03 mag= 2.0000
curvature: -1.67 expect dE=-0.241E-02 dE for cont linesearch -0.415E-06
trial: gam= 0.75068 g(F)= 0.144E-02 g(S)= 0.000E+00 ort = 0.450E-04 (trialstep = 0.339E+00)
search vector abs. value= 0.612E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112299005267E+03 -0.26974E-03 -0.88092E-02 232 0.116E+00 0.664E-02
DAV: 2 -0.112299178613E+03 -0.17335E-03 -0.21087E-03 248 0.153E-01 0.328E-02
DAV: 3 -0.112299189886E+03 -0.11272E-04 -0.48842E-05 264 0.263E-02 0.204E-02
DAV: 4 -0.112299191632E+03 -0.17462E-05 -0.16831E-05 208 0.189E-02
69 F= -.11229919E+03 E0= -.11230112E+03 d E =-.447810E-03 mag= 2.0000
trial-energy change: -0.000448 1 .order -0.000428 -0.000498 -0.000358
step: 1.2051(harm= 1.2051) dis= 0.01016 next Energy= -112.299630 (dE=-0.886E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112298572890E+03 0.61700E-03 -0.57705E-01 232 0.296E+00 0.165E-01
DAV: 2 -0.112299633536E+03 -0.10606E-02 -0.13539E-02 240 0.387E-01 0.840E-02
DAV: 3 -0.112299693979E+03 -0.60443E-04 -0.31271E-04 272 0.660E-02 0.526E-02
DAV: 4 -0.112299686943E+03 0.70359E-05 -0.11735E-04 256 0.480E-02 0.232E-02
DAV: 5 -0.112299735674E+03 -0.48731E-04 -0.34569E-05 248 0.234E-02 0.104E-02
DAV: 6 -0.112299754779E+03 -0.19104E-04 -0.64659E-06 192 0.109E-02 0.583E-03
DAV: 7 -0.112299774685E+03 -0.19906E-04 -0.23364E-06 192 0.602E-03 0.301E-03
DAV: 8 -0.112299788617E+03 -0.13932E-04 -0.55301E-07 216 0.311E-03 0.171E-03
DAV: 9 -0.112299806256E+03 -0.17639E-04 -0.54045E-07 200 0.287E-03 0.565E-04
DAV: 10 -0.112299813370E+03 -0.71146E-05 -0.14583E-07 232 0.132E-03
70 F= -.11229981E+03 E0= -.11230175E+03 d E =-.106955E-02 mag= 2.0000
curvature: -2.51 expect dE=-0.457E-02 dE for cont linesearch -0.172E-04
trial: gam= 1.21805 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.205E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.114E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300082829E+03 -0.27657E-03 -0.97496E-02 248 0.122E+00 0.694E-02
DAV: 2 -0.112300293973E+03 -0.21114E-03 -0.23971E-03 244 0.162E-01 0.367E-02
DAV: 3 -0.112300296438E+03 -0.24655E-05 -0.55462E-05 264 0.286E-02
71 F= -.11230030E+03 E0= -.11230223E+03 d E =-.483068E-03 mag= 2.0000
trial-energy change: -0.000483 1 .order -0.000462 -0.000569 -0.000355
step: 0.7284(harm= 0.7284) dis= 0.00809 next Energy= -112.300568 (dE=-0.755E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300107690E+03 0.18628E-03 -0.26398E-01 248 0.200E+00 0.117E-01
DAV: 2 -0.112300621092E+03 -0.51340E-03 -0.62763E-03 244 0.262E-01 0.620E-02
DAV: 3 -0.112300621710E+03 -0.61840E-06 -0.14985E-04 264 0.470E-02 0.382E-02
DAV: 4 -0.112300633229E+03 -0.11519E-04 -0.66007E-05 248 0.355E-02 0.122E-02
DAV: 5 -0.112300648937E+03 -0.15708E-04 -0.17729E-05 232 0.164E-02 0.677E-03
DAV: 6 -0.112300656922E+03 -0.79848E-05 -0.21808E-06 200 0.576E-03
72 F= -.11230066E+03 E0= -.11230259E+03 d E =-.843552E-03 mag= 2.0000
curvature: -2.00 expect dE=-0.482E-02 dE for cont linesearch -0.751E-05
trial: gam= 1.40844 g(F)= 0.241E-02 g(S)= 0.000E+00 ort = 0.207E-03 (trialstep = 0.163E+00)
search vector abs. value= 0.256E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300848740E+03 -0.19980E-03 -0.73239E-02 240 0.106E+00 0.595E-02
DAV: 2 -0.112301000672E+03 -0.15193E-03 -0.17911E-03 244 0.141E-01 0.328E-02
DAV: 3 -0.112301003490E+03 -0.28183E-05 -0.43202E-05 264 0.251E-02
73 F= -.11230100E+03 E0= -.11230294E+03 d E =-.346568E-03 mag= 2.0000
trial-energy change: -0.000347 1 .order -0.000341 -0.000439 -0.000243
step: 0.3653(harm= 0.3653) dis= 0.00578 next Energy= -112.301150 (dE=-0.493E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300946049E+03 0.54623E-04 -0.11236E-01 240 0.131E+00 0.756E-02
DAV: 2 -0.112301150835E+03 -0.20479E-03 -0.26152E-03 256 0.170E-01 0.427E-02
DAV: 3 -0.112301148776E+03 0.20588E-05 -0.67488E-05 264 0.313E-02
74 F= -.11230115E+03 E0= -.11230308E+03 d E =-.491854E-03 mag= 2.0000
curvature: -1.73 expect dE=-0.309E-02 dE for cont linesearch -0.139E-07
trial: gam= 0.79170 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.143E-04 (trialstep = 0.203E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112301346078E+03 -0.19524E-03 -0.80454E-02 248 0.106E+00 0.633E-02
DAV: 2 -0.112301512553E+03 -0.16648E-03 -0.18313E-03 240 0.137E-01 0.338E-02
DAV: 3 -0.112301524302E+03 -0.11749E-04 -0.42359E-05 256 0.237E-02 0.206E-02
DAV: 4 -0.112301536555E+03 -0.12253E-04 -0.19391E-05 232 0.188E-02 0.648E-03
DAV: 5 -0.112301542881E+03 -0.63260E-05 -0.46955E-06 200 0.871E-03
75 F= -.11230154E+03 E0= -.11230348E+03 d E =-.394105E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000394 1 .order -0.000336 -0.000365 -0.000308
step: 0.8130(harm= 1.3034) dis= 0.01066 next Energy= -112.302319 (dE=-0.117E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300516109E+03 0.10204E-02 -0.73401E-01 208 0.321E+00 0.182E-01
DAV: 2 -0.112301983491E+03 -0.14674E-02 -0.17507E-02 240 0.422E-01 0.974E-02
DAV: 3 -0.112302025524E+03 -0.42033E-04 -0.36403E-04 264 0.694E-02 0.612E-02
DAV: 4 -0.112302042801E+03 -0.17277E-04 -0.17295E-04 240 0.556E-02 0.236E-02
DAV: 5 -0.112302070564E+03 -0.27763E-04 -0.45569E-05 264 0.254E-02 0.119E-02
DAV: 6 -0.112302079374E+03 -0.88099E-05 -0.96009E-06 208 0.123E-02
76 F= -.11230208E+03 E0= -.11230401E+03 d E =-.930597E-03 mag= 2.0000
curvature: -5.19 expect dE=-0.124E-01 dE for cont linesearch -0.220E-04
trial: gam= 1.14528 g(F)= 0.239E-02 g(S)= 0.000E+00 ort = 0.275E-03 (trialstep = 0.220E+00)
search vector abs. value= 0.264E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112302283043E+03 -0.21248E-03 -0.15877E-01 224 0.150E+00 0.871E-02
DAV: 2 -0.112302606857E+03 -0.32381E-03 -0.38022E-03 248 0.199E-01 0.424E-02
DAV: 3 -0.112302621799E+03 -0.14943E-04 -0.75196E-05 256 0.323E-02 0.263E-02
DAV: 4 -0.112302630173E+03 -0.83739E-05 -0.30857E-05 236 0.236E-02
77 F= -.11230263E+03 E0= -.11230456E+03 d E =-.550799E-03 mag= 2.0000
trial-energy change: -0.000551 1 .order -0.000508 -0.000595 -0.000422
step: 0.7555(harm= 0.7555) dis= 0.01389 next Energy= -112.303102 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112301474062E+03 0.11477E-02 -0.94572E-01 216 0.366E+00 0.211E-01
DAV: 2 -0.112303265344E+03 -0.17913E-02 -0.22218E-02 240 0.482E-01 0.104E-01
DAV: 3 -0.112303356100E+03 -0.90756E-04 -0.45010E-04 272 0.791E-02 0.645E-02
DAV: 4 -0.112303388127E+03 -0.32027E-04 -0.19173E-04 240 0.594E-02 0.251E-02
DAV: 5 -0.112303432834E+03 -0.44707E-04 -0.54519E-05 256 0.281E-02 0.127E-02
DAV: 6 -0.112303443964E+03 -0.11130E-04 -0.97191E-06 196 0.127E-02 0.721E-03
DAV: 7 -0.112303453300E+03 -0.93357E-05 -0.17970E-06 208 0.523E-03
78 F= -.11230345E+03 E0= -.11230539E+03 d E =-.137393E-02 mag= 2.0000
curvature: -3.69 expect dE=-0.106E-01 dE for cont linesearch -0.100E-03
ZBRENT: increasing intervall
opt : 1.8273 next Energy= -112.303212 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294951198E+03 0.84928E-02 -0.37846E+00 212 0.732E+00 0.418E-01
DAV: 2 -0.112302320149E+03 -0.73690E-02 -0.89029E-02 236 0.966E-01 0.209E-01
DAV: 3 -0.112302561689E+03 -0.24154E-03 -0.17959E-03 252 0.156E-01 0.130E-01
DAV: 4 -0.112302681592E+03 -0.11990E-03 -0.78130E-04 236 0.121E-01 0.484E-02
DAV: 5 -0.112302888588E+03 -0.20700E-03 -0.22717E-04 256 0.577E-02 0.256E-02
DAV: 6 -0.112302916500E+03 -0.27912E-04 -0.42235E-05 248 0.261E-02 0.148E-02
DAV: 7 -0.112302939382E+03 -0.22882E-04 -0.57638E-06 208 0.940E-03 0.849E-03
DAV: 8 -0.112302968977E+03 -0.29595E-04 -0.35873E-06 180 0.780E-03 0.286E-03
DAV: 9 -0.112302988107E+03 -0.19130E-04 -0.15613E-06 208 0.467E-03 0.121E-03
DAV: 10 -0.112303000825E+03 -0.12718E-04 -0.41885E-07 208 0.245E-03 0.101E-03
DAV: 11 -0.112303020566E+03 -0.19740E-04 -0.47309E-07 192 0.261E-03 0.577E-04
DAV: 12 -0.112303035388E+03 -0.14822E-04 -0.47194E-07 200 0.222E-03 0.446E-04
DAV: 13 -0.112303044128E+03 -0.87401E-05 -0.29749E-07 216 0.149E-03
79 F= -.11230304E+03 E0= -.11230498E+03 d E =-.964754E-03 mag= 2.0000
curvature: 8.88 expect dE= 0.170E+00 dE for cont linesearch 0.961E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.1134 next Energy= -112.303605 (dE=-0.153E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300015208E+03 0.30202E-02 -0.16772E+00 216 0.486E+00 0.276E-01
DAV: 2 -0.112303149741E+03 -0.31345E-02 -0.40453E-02 240 0.646E-01 0.141E-01
DAV: 3 -0.112303378340E+03 -0.22860E-03 -0.84618E-04 272 0.108E-01 0.872E-02
DAV: 4 -0.112303504507E+03 -0.12617E-03 -0.38374E-04 248 0.821E-02 0.337E-02
DAV: 5 -0.112303583210E+03 -0.78703E-04 -0.10228E-04 280 0.378E-02 0.170E-02
DAV: 6 -0.112303596365E+03 -0.13155E-04 -0.15138E-05 208 0.151E-02 0.920E-03
DAV: 7 -0.112303606978E+03 -0.10613E-04 -0.20142E-06 224 0.587E-03 0.569E-03
DAV: 8 -0.112303624264E+03 -0.17286E-04 -0.20347E-06 188 0.571E-03 0.171E-03
DAV: 9 -0.112303632501E+03 -0.82366E-05 -0.62919E-07 224 0.314E-03
80 F= -.11230363E+03 E0= -.11230557E+03 d E =-.155313E-02 mag= 2.0000
curvature: -1.40 expect dE=-0.876E-02 dE for cont linesearch -0.521E-08
trial: gam= 2.84254 g(F)= 0.625E-02 g(S)= 0.000E+00 ort = 0.991E-05 (trialstep = 0.479E-01)
search vector abs. value= 0.220E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112303786298E+03 -0.16203E-03 -0.64361E-02 248 0.958E-01 0.530E-02
DAV: 2 -0.112303911021E+03 -0.12472E-03 -0.15139E-03 240 0.125E-01 0.269E-02
DAV: 3 -0.112303921646E+03 -0.10624E-04 -0.30035E-05 256 0.205E-02 0.168E-02
DAV: 4 -0.112303929266E+03 -0.76205E-05 -0.12707E-05 200 0.160E-02
81 F= -.11230393E+03 E0= -.11230586E+03 d E =-.296766E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000297 1 .order -0.000275 -0.000300 -0.000249
step: 0.1915(harm= 0.2812) dis= 0.01003 next Energy= -112.304515 (dE=-0.882E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112303379877E+03 0.54177E-03 -0.57960E-01 232 0.287E+00 0.160E-01
DAV: 2 -0.112304436414E+03 -0.10565E-02 -0.13513E-02 248 0.375E-01 0.805E-02
DAV: 3 -0.112304492340E+03 -0.55926E-04 -0.27351E-04 280 0.613E-02 0.504E-02
DAV: 4 -0.112304527435E+03 -0.35095E-04 -0.12164E-04 252 0.478E-02 0.192E-02
DAV: 5 -0.112304557860E+03 -0.30425E-04 -0.32525E-05 272 0.215E-02 0.980E-03
DAV: 6 -0.112304567026E+03 -0.91656E-05 -0.47838E-06 208 0.912E-03
82 F= -.11230457E+03 E0= -.11230650E+03 d E =-.934525E-03 mag= 2.0000
curvature: -4.20 expect dE=-0.170E-01 dE for cont linesearch -0.259E-03
ZBRENT: increasing intervall
opt : 0.4789 next Energy= -112.305186 (dE=-0.155E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112300157829E+03 0.44000E-02 -0.23196E+00 208 0.575E+00 0.316E-01
DAV: 2 -0.112304552061E+03 -0.43942E-02 -0.53937E-02 248 0.750E-01 0.161E-01
DAV: 3 -0.112304700947E+03 -0.14889E-03 -0.10870E-03 260 0.121E-01 0.101E-01
DAV: 4 -0.112304803923E+03 -0.10298E-03 -0.47339E-04 244 0.956E-02 0.366E-02
DAV: 5 -0.112304944885E+03 -0.14096E-03 -0.14234E-04 240 0.447E-02 0.196E-02
DAV: 6 -0.112304972838E+03 -0.27953E-04 -0.21830E-05 216 0.184E-02 0.114E-02
DAV: 7 -0.112304998192E+03 -0.25354E-04 -0.36757E-06 172 0.774E-03 0.618E-03
DAV: 8 -0.112305026098E+03 -0.27906E-04 -0.21655E-06 196 0.609E-03 0.214E-03
DAV: 9 -0.112305045298E+03 -0.19200E-04 -0.86857E-07 208 0.347E-03 0.921E-04
DAV: 10 -0.112305058166E+03 -0.12868E-04 -0.26727E-07 224 0.179E-03 0.744E-04
DAV: 11 -0.112305075132E+03 -0.16966E-04 -0.24481E-07 200 0.159E-03 0.462E-04
DAV: 12 -0.112305086066E+03 -0.10934E-04 -0.14318E-07 224 0.101E-03 0.347E-04
DAV: 13 -0.112305099506E+03 -0.13440E-04 -0.23516E-07 200 0.114E-03 0.205E-04
DAV: 14 -0.112305104282E+03 -0.47752E-05 -0.92930E-08 216 0.712E-04
83 F= -.11230510E+03 E0= -.11230704E+03 d E =-.147178E-02 mag= 2.0000
curvature: -10.05 expect dE=-0.102E+00 dE for cont linesearch -0.243E-06
trial: gam= 1.55498 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.729E-04 (trialstep = 0.544E-01)
search vector abs. value= 0.542E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112305207273E+03 -0.10777E-03 -0.20603E-01 264 0.168E+00 0.919E-02
DAV: 2 -0.112305583227E+03 -0.37595E-03 -0.48111E-03 232 0.219E-01 0.480E-02
DAV: 3 -0.112305617486E+03 -0.34260E-04 -0.94974E-05 272 0.353E-02 0.300E-02
DAV: 4 -0.112305625708E+03 -0.82221E-05 -0.47568E-05 240 0.297E-02
84 F= -.11230563E+03 E0= -.11230756E+03 d E =-.521427E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000521 1 .order -0.000500 -0.000556 -0.000443
step: 0.2176(harm= 0.2668) dis= 0.01736 next Energy= -112.306469 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112303130860E+03 0.24866E-02 -0.18567E+00 208 0.504E+00 0.278E-01
DAV: 2 -0.112306614865E+03 -0.34840E-02 -0.42981E-02 240 0.654E-01 0.143E-01
DAV: 3 -0.112306807684E+03 -0.19282E-03 -0.85335E-04 272 0.105E-01 0.892E-02
DAV: 4 -0.112306870067E+03 -0.62383E-04 -0.39822E-04 240 0.868E-02 0.317E-02
DAV: 5 -0.112306960136E+03 -0.90069E-04 -0.11724E-04 264 0.393E-02 0.182E-02
DAV: 6 -0.112306973788E+03 -0.13652E-04 -0.14630E-05 224 0.152E-02 0.107E-02
DAV: 7 -0.112306988553E+03 -0.14766E-04 -0.41101E-06 200 0.805E-03 0.552E-03
DAV: 8 -0.112307005958E+03 -0.17405E-04 -0.21610E-06 200 0.590E-03 0.190E-03
DAV: 9 -0.112307017882E+03 -0.11925E-04 -0.77677E-07 216 0.325E-03 0.966E-04
DAV: 10 -0.112307025806E+03 -0.79238E-05 -0.23603E-07 216 0.162E-03
85 F= -.11230703E+03 E0= -.11230896E+03 d E =-.192152E-02 mag= 2.0000
curvature: -6.69 expect dE=-0.455E-01 dE for cont linesearch -0.766E-03
ZBRENT: increasing intervall
opt : 0.5440 next Energy= -112.309512 (dE=-0.441E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112293137519E+03 0.13880E-01 -0.74236E+00 208 0.101E+01 0.548E-01
DAV: 2 -0.112307561015E+03 -0.14423E-01 -0.17182E-01 236 0.131E+00 0.285E-01
DAV: 3 -0.112308144561E+03 -0.58355E-03 -0.33791E-03 264 0.206E-01 0.180E-01
DAV: 4 -0.112308254658E+03 -0.11010E-03 -0.15326E-03 232 0.173E-01 0.604E-02
DAV: 5 -0.112308589011E+03 -0.33435E-03 -0.48278E-04 264 0.795E-02 0.365E-02
DAV: 6 -0.112308618966E+03 -0.29955E-04 -0.58073E-05 264 0.301E-02 0.228E-02
DAV: 7 -0.112308662404E+03 -0.43439E-04 -0.16859E-05 200 0.161E-02 0.106E-02
DAV: 8 -0.112308704783E+03 -0.42379E-04 -0.71730E-06 208 0.103E-02 0.391E-03
DAV: 9 -0.112308730758E+03 -0.25974E-04 -0.21161E-06 216 0.582E-03 0.172E-03
DAV: 10 -0.112308750279E+03 -0.19522E-04 -0.68315E-07 208 0.288E-03 0.124E-03
DAV: 11 -0.112308777305E+03 -0.27026E-04 -0.53955E-07 200 0.212E-03 0.782E-04
DAV: 12 -0.112308792461E+03 -0.15156E-04 -0.24713E-07 232 0.130E-03 0.525E-04
DAV: 13 -0.112308818379E+03 -0.25918E-04 -0.67492E-07 208 0.196E-03 0.359E-04
DAV: 14 -0.112308825044E+03 -0.66640E-05 -0.19872E-07 232 0.105E-03
86 F= -.11230883E+03 E0= -.11231076E+03 d E =-.372076E-02 mag= 2.0000
curvature: -21.71 expect dE=-0.111E+00 dE for cont linesearch -0.378E-03
ZBRENT: increasing intervall
opt : 1.1967 next Energy= -112.307692 (dE=-0.259E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112242561403E+03 0.66257E-01 -0.29685E+01 208 0.202E+01 0.111E+00
DAV: 2 -0.112304441580E+03 -0.61880E-01 -0.71295E-01 232 0.266E+00 0.577E-01
DAV: 3 -0.112305648619E+03 -0.12070E-02 -0.14289E-02 280 0.423E-01 0.368E-01
DAV: 4 -0.112305623303E+03 0.25315E-04 -0.64155E-03 240 0.355E-01 0.123E-01
DAV: 5 -0.112306846898E+03 -0.12236E-02 -0.18844E-03 280 0.162E-01 0.769E-02
DAV: 6 -0.112306912485E+03 -0.65587E-04 -0.34765E-04 232 0.737E-02 0.463E-02
DAV: 7 -0.112307036848E+03 -0.12436E-03 -0.91016E-05 248 0.355E-02 0.224E-02
DAV: 8 -0.112307149399E+03 -0.11255E-03 -0.20129E-05 224 0.187E-02 0.914E-03
DAV: 9 -0.112307216272E+03 -0.66873E-04 -0.91356E-06 208 0.119E-02 0.291E-03
DAV: 10 -0.112307265305E+03 -0.49033E-04 -0.21091E-06 200 0.505E-03 0.208E-03
DAV: 11 -0.112307326166E+03 -0.60861E-04 -0.14340E-06 208 0.335E-03 0.140E-03
DAV: 12 -0.112307391277E+03 -0.65111E-04 -0.17910E-06 208 0.315E-03 0.735E-04
DAV: 13 -0.112307431097E+03 -0.39820E-04 -0.11191E-06 224 0.239E-03 0.577E-04
DAV: 14 -0.112307457097E+03 -0.26000E-04 -0.88781E-07 216 0.212E-03 0.406E-04
DAV: 15 -0.112307465820E+03 -0.87234E-05 -0.29160E-07 224 0.119E-03
87 F= -.11230747E+03 E0= -.11230940E+03 d E =-.236154E-02 mag= 2.0000
curvature: 65.10 expect dE= 0.868E+00 dE for cont linesearch 0.692E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7320 next Energy= -112.309114 (dE=-0.401E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112275995792E+03 0.31461E-01 -0.15025E+01 208 0.143E+01 0.793E-01
DAV: 2 -0.112307317009E+03 -0.31321E-01 -0.37670E-01 244 0.193E+00 0.430E-01
DAV: 3 -0.112307710619E+03 -0.39361E-03 -0.80295E-03 264 0.339E-01 0.266E-01
DAV: 4 -0.112308335041E+03 -0.62442E-03 -0.49870E-03 252 0.287E-01 0.105E-01
DAV: 5 -0.112308798869E+03 -0.46383E-03 -0.10211E-03 264 0.119E-01 0.582E-02
DAV: 6 -0.112308851863E+03 -0.52994E-04 -0.31453E-04 232 0.616E-02 0.265E-02
DAV: 7 -0.112308891915E+03 -0.40052E-04 -0.24901E-05 280 0.196E-02 0.187E-02
DAV: 8 -0.112308967147E+03 -0.75232E-04 -0.97448E-06 196 0.129E-02 0.759E-03
DAV: 9 -0.112309018507E+03 -0.51360E-04 -0.69930E-06 232 0.966E-03 0.223E-03
DAV: 10 -0.112309039607E+03 -0.21100E-04 -0.11782E-06 224 0.397E-03 0.175E-03
DAV: 11 -0.112309077975E+03 -0.38367E-04 -0.11037E-06 196 0.318E-03 0.976E-04
DAV: 12 -0.112309107776E+03 -0.29801E-04 -0.90420E-07 216 0.239E-03 0.861E-04
DAV: 13 -0.112309123106E+03 -0.15330E-04 -0.45409E-07 216 0.165E-03 0.507E-04
DAV: 14 -0.112309136259E+03 -0.13154E-04 -0.62334E-07 192 0.183E-03 0.407E-04
DAV: 15 -0.112309140338E+03 -0.40789E-05 -0.19079E-07 232 0.102E-03
88 F= -.11230914E+03 E0= -.11231107E+03 d E =-.403606E-02 mag= 2.0000
curvature: -2.72 expect dE=-0.159E-01 dE for cont linesearch -0.367E-06
trial: gam= 0.24206 g(F)= 0.586E-02 g(S)= 0.000E+00 ort = 0.271E-03 (trialstep = 0.190E+00)
search vector abs. value= 0.378E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112309627255E+03 -0.49100E-03 -0.17074E-01 256 0.162E+00 0.898E-02
DAV: 2 -0.112309957305E+03 -0.33005E-03 -0.41893E-03 228 0.216E-01 0.507E-02
DAV: 3 -0.112309940015E+03 0.17290E-04 -0.99710E-05 256 0.408E-02 0.322E-02
DAV: 4 -0.112309932668E+03 0.73473E-05 -0.60334E-05 240 0.340E-02
89 F= -.11230993E+03 E0= -.11231187E+03 d E =-.792330E-03 mag= 2.0000
trial-energy change: -0.000792 1 .order -0.000799 -0.001126 -0.000472
step: 0.3268(harm= 0.3268) dis= 0.00615 next Energy= -112.310109 (dE=-0.969E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112310015627E+03 -0.75612E-04 -0.89127E-02 248 0.117E+00 0.684E-02
DAV: 2 -0.112310184076E+03 -0.16845E-03 -0.21934E-03 236 0.156E-01 0.377E-02
DAV: 3 -0.112310177096E+03 0.69796E-05 -0.51896E-05 256 0.304E-02
90 F= -.11231018E+03 E0= -.11231211E+03 d E =-.103676E-02 mag= 2.0000
curvature: -1.04 expect dE=-0.493E-02 dE for cont linesearch -0.113E-04
trial: gam= 0.68625 g(F)= 0.474E-02 g(S)= 0.000E+00 ort = 0.641E-03 (trialstep = 0.217E+00)
search vector abs. value= 0.234E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112310831833E+03 -0.64776E-03 -0.12915E-01 232 0.141E+00 0.863E-02
DAV: 2 -0.112311081298E+03 -0.24947E-03 -0.31137E-03 232 0.186E-01 0.461E-02
DAV: 3 -0.112311094366E+03 -0.13068E-04 -0.80948E-05 260 0.377E-02 0.280E-02
DAV: 4 -0.112311100693E+03 -0.63273E-05 -0.50346E-05 248 0.306E-02
91 F= -.11231110E+03 E0= -.11231303E+03 d E =-.923597E-03 mag= 2.0000
trial-energy change: -0.000924 1 .order -0.000871 -0.001126 -0.000617
step: 0.3498(harm= 0.4810) dis= 0.00454 next Energy= -112.311301 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112311344750E+03 -0.25038E-03 -0.48766E-02 256 0.865E-01 0.541E-02
DAV: 2 -0.112311432394E+03 -0.87645E-04 -0.12325E-03 248 0.117E-01 0.287E-02
DAV: 3 -0.112311433606E+03 -0.12120E-05 -0.30492E-05 240 0.245E-02
92 F= -.11231143E+03 E0= -.11231337E+03 d E =-.125651E-02 mag= 2.0000
curvature: -0.82 expect dE=-0.141E-02 dE for cont linesearch -0.111E-03
ZBRENT: increasing intervall
opt : 0.6148 next Energy= -112.311624 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112311185123E+03 0.24727E-03 -0.19255E-01 256 0.172E+00 0.103E-01
DAV: 2 -0.112311525387E+03 -0.34026E-03 -0.46638E-03 248 0.226E-01 0.558E-02
DAV: 3 -0.112311514249E+03 0.11139E-04 -0.11698E-04 280 0.456E-02 0.343E-02
DAV: 4 -0.112311527298E+03 -0.13049E-04 -0.79333E-05 236 0.381E-02 0.115E-02
DAV: 5 -0.112311556893E+03 -0.29596E-04 -0.15132E-05 208 0.181E-02 0.716E-03
DAV: 6 -0.112311576761E+03 -0.19867E-04 -0.72393E-06 192 0.105E-02 0.381E-03
DAV: 7 -0.112311584916E+03 -0.81552E-05 -0.10818E-06 224 0.445E-03
93 F= -.11231158E+03 E0= -.11231352E+03 d E =-.140782E-02 mag= 2.0000
curvature: -1.41 expect dE=-0.772E-02 dE for cont linesearch -0.328E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5371 next Energy= -112.311614 (dE=-0.144E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112311586530E+03 -0.97692E-05 -0.16646E-02 232 0.506E-01 0.292E-02
DAV: 2 -0.112311631306E+03 -0.44777E-04 -0.41534E-04 244 0.678E-02 0.166E-02
DAV: 3 -0.112311637490E+03 -0.61833E-05 -0.97113E-06 208 0.142E-02
94 F= -.11231164E+03 E0= -.11231357E+03 d E =-.146039E-02 mag= 2.0000
curvature: -1.23 expect dE=-0.483E-02 dE for cont linesearch -0.307E-07
trial: gam= 1.04508 g(F)= 0.392E-02 g(S)= 0.000E+00 ort = 0.242E-04 (trialstep = 0.223E+00)
search vector abs. value= 0.295E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112312004650E+03 -0.37334E-03 -0.17415E-01 248 0.162E+00 0.855E-02
DAV: 2 -0.112312338264E+03 -0.33361E-03 -0.40580E-03 248 0.207E-01 0.457E-02
DAV: 3 -0.112312351885E+03 -0.13620E-04 -0.86540E-05 272 0.362E-02 0.283E-02
DAV: 4 -0.112312343257E+03 0.86275E-05 -0.36918E-05 248 0.265E-02
95 F= -.11231234E+03 E0= -.11231428E+03 d E =-.705767E-03 mag= 2.0000
trial-energy change: -0.000706 1 .order -0.000702 -0.000880 -0.000523
step: 0.5489(harm= 0.5489) dis= 0.00805 next Energy= -112.312721 (dE=-0.108E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112312153410E+03 0.19848E-03 -0.37144E-01 240 0.237E+00 0.128E-01
DAV: 2 -0.112312832568E+03 -0.67916E-03 -0.84230E-03 228 0.297E-01 0.668E-02
DAV: 3 -0.112312857976E+03 -0.25408E-04 -0.17458E-04 264 0.514E-02 0.410E-02
DAV: 4 -0.112312850855E+03 0.71207E-05 -0.80401E-05 236 0.393E-02
96 F= -.11231285E+03 E0= -.11231478E+03 d E =-.121337E-02 mag= 2.0000
curvature: -2.05 expect dE=-0.478E-02 dE for cont linesearch -0.863E-05
trial: gam= 0.26662 g(F)= 0.233E-02 g(S)= 0.000E+00 ort = 0.352E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.462E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112313383240E+03 -0.52526E-03 -0.43314E-02 248 0.816E-01 0.583E-02
DAV: 2 -0.112313472551E+03 -0.89311E-04 -0.10843E-03 236 0.113E-01 0.302E-02
DAV: 3 -0.112313467516E+03 0.50351E-05 -0.39520E-05 248 0.273E-02
97 F= -.11231347E+03 E0= -.11231540E+03 d E =-.616661E-03 mag= 2.0000
trial-energy change: -0.000617 1 .order -0.000558 -0.000698 -0.000417
step: 0.4357(harm= 0.7163) dis= 0.00273 next Energy= -112.313582 (dE=-0.732E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112313626379E+03 -0.15383E-03 -0.11017E-02 248 0.411E-01 0.318E-02
DAV: 2 -0.112313644494E+03 -0.18114E-04 -0.24980E-04 264 0.553E-02 0.163E-02
DAV: 3 -0.112313643009E+03 0.14844E-05 -0.87426E-06 216 0.132E-02
98 F= -.11231364E+03 E0= -.11231558E+03 d E =-.792154E-03 mag= 2.0000
curvature: -0.39 expect dE=-0.300E-03 dE for cont linesearch -0.679E-04
ZBRENT: increasing intervall
opt : 0.7308 next Energy= -112.313745 (dE=-0.894E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112313653135E+03 -0.86414E-05 -0.44767E-02 256 0.830E-01 0.592E-02
DAV: 2 -0.112313737017E+03 -0.83882E-04 -0.11187E-03 256 0.116E-01 0.304E-02
DAV: 3 -0.112313725494E+03 0.11523E-04 -0.37160E-05 256 0.264E-02 0.177E-02
DAV: 4 -0.112313722047E+03 0.34469E-05 -0.32044E-05 248 0.230E-02
99 F= -.11231372E+03 E0= -.11231565E+03 d E =-.871192E-03 mag= 2.0000
curvature: -0.59 expect dE=-0.103E-02 dE for cont linesearch -0.146E-04
trial: gam= 1.00992 g(F)= 0.176E-02 g(S)= 0.000E+00 ort =-0.339E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.579E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112313885849E+03 -0.16036E-03 -0.62996E-02 248 0.995E-01 0.601E-02
DAV: 2 -0.112313996645E+03 -0.11080E-03 -0.15132E-03 240 0.133E-01 0.332E-02
DAV: 3 -0.112313985072E+03 0.11574E-04 -0.49625E-05 256 0.278E-02 0.207E-02
DAV: 4 -0.112313978689E+03 0.63829E-05 -0.24073E-05 240 0.211E-02
100 F= -.11231398E+03 E0= -.11231591E+03 d E =-.256642E-03 mag= 2.0000
trial-energy change: -0.000257 1 .order -0.000254 -0.000426 -0.000082
step: 0.3724(harm= 0.3724) dis= 0.00218 next Energy= -112.313986 (dE=-0.264E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112313999746E+03 -0.14674E-04 -0.36061E-03 240 0.237E-01 0.161E-02
DAV: 2 -0.112314013146E+03 -0.13400E-04 -0.85584E-05 256 0.321E-02 0.893E-03
DAV: 3 -0.112314016689E+03 -0.35431E-05 -0.29189E-06 224 0.731E-03
101 F= -.11231402E+03 E0= -.11231595E+03 d E =-.294642E-03 mag= 2.0000
curvature: -0.76 expect dE=-0.139E-02 dE for cont linesearch -0.987E-06
trial: gam= 0.69173 g(F)= 0.183E-02 g(S)= 0.000E+00 ort = 0.867E-04 (trialstep = 0.315E+00)
search vector abs. value= 0.472E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112314385201E+03 -0.37206E-03 -0.54122E-02 232 0.919E-01 0.603E-02
DAV: 2 -0.112314489885E+03 -0.10468E-03 -0.13129E-03 244 0.125E-01 0.301E-02
DAV: 3 -0.112314488795E+03 0.10906E-05 -0.46029E-05 248 0.280E-02
102 F= -.11231449E+03 E0= -.11231642E+03 d E =-.472106E-03 mag= 2.0000
trial-energy change: -0.000472 1 .order -0.000451 -0.000594 -0.000307
step: 0.6524(harm= 0.6524) dis= 0.00350 next Energy= -112.314632 (dE=-0.616E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112314579319E+03 -0.89434E-04 -0.61717E-02 256 0.980E-01 0.666E-02
DAV: 2 -0.112314675408E+03 -0.96089E-04 -0.14220E-03 244 0.131E-01 0.335E-02
DAV: 3 -0.112314667889E+03 0.75185E-05 -0.52300E-05 256 0.299E-02
103 F= -.11231467E+03 E0= -.11231660E+03 d E =-.651201E-03 mag= 2.0000
curvature: -0.81 expect dE=-0.116E-02 dE for cont linesearch -0.251E-06
trial: gam= 0.91384 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.381E-04 (trialstep = 0.332E+00)
search vector abs. value= 0.543E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112314956450E+03 -0.28104E-03 -0.60583E-02 256 0.960E-01 0.605E-02
DAV: 2 -0.112315068939E+03 -0.11249E-03 -0.13536E-03 236 0.123E-01 0.327E-02
DAV: 3 -0.112315074633E+03 -0.56938E-05 -0.39504E-05 236 0.253E-02
104 F= -.11231507E+03 E0= -.11231701E+03 d E =-.406743E-03 mag= 2.0000
trial-energy change: -0.000407 1 .order -0.000377 -0.000484 -0.000270
step: 0.7501(harm= 0.7501) dis= 0.00485 next Energy= -112.315215 (dE=-0.547E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112315063656E+03 0.52825E-05 -0.95761E-02 256 0.121E+00 0.753E-02
DAV: 2 -0.112315227250E+03 -0.16359E-03 -0.21268E-03 256 0.153E-01 0.409E-02
DAV: 3 -0.112315217898E+03 0.93515E-05 -0.63348E-05 256 0.318E-02
105 F= -.11231522E+03 E0= -.11231715E+03 d E =-.550009E-03 mag= 2.0000
curvature: -1.40 expect dE=-0.305E-02 dE for cont linesearch -0.130E-05
trial: gam= 1.64293 g(F)= 0.218E-02 g(S)= 0.000E+00 ort =-0.711E-04 (trialstep = 0.136E+00)
search vector abs. value= 0.166E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112315415132E+03 -0.18788E-03 -0.30582E-02 248 0.680E-01 0.412E-02
DAV: 2 -0.112315480869E+03 -0.65737E-04 -0.62847E-04 240 0.837E-02 0.233E-02
DAV: 3 -0.112315487243E+03 -0.63742E-05 -0.17617E-05 200 0.174E-02
106 F= -.11231549E+03 E0= -.11231742E+03 d E =-.269345E-03 mag= 2.0000
trial-energy change: -0.000269 1 .order -0.000245 -0.000281 -0.000209
step: 0.5334(harm= 0.5334) dis= 0.00688 next Energy= -112.315769 (dE=-0.551E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112315232736E+03 0.24813E-03 -0.26468E-01 256 0.200E+00 0.114E-01
DAV: 2 -0.112315672779E+03 -0.44004E-03 -0.57702E-03 248 0.253E-01 0.636E-02
DAV: 3 -0.112315679991E+03 -0.72121E-05 -0.15457E-04 256 0.489E-02 0.394E-02
DAV: 4 -0.112315667663E+03 0.12329E-04 -0.75168E-05 256 0.380E-02 0.145E-02
DAV: 5 -0.112315697082E+03 -0.29419E-04 -0.18241E-05 232 0.181E-02 0.733E-03
DAV: 6 -0.112315708993E+03 -0.11911E-04 -0.34720E-06 200 0.795E-03 0.401E-03
DAV: 7 -0.112315723090E+03 -0.14097E-04 -0.14597E-06 192 0.450E-03 0.204E-03
DAV: 8 -0.112315732588E+03 -0.94982E-05 -0.37347E-07 240 0.238E-03
107 F= -.11231573E+03 E0= -.11231767E+03 d E =-.514690E-03 mag= 2.0000
curvature: -2.15 expect dE=-0.509E-02 dE for cont linesearch -0.172E-04
trial: gam= 1.12143 g(F)= 0.237E-02 g(S)= 0.000E+00 ort =-0.365E-03 (trialstep = 0.159E+00)
search vector abs. value= 0.224E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112315889855E+03 -0.16677E-03 -0.60636E-02 240 0.931E-01 0.545E-02
DAV: 2 -0.112316000709E+03 -0.11085E-03 -0.13387E-03 248 0.119E-01 0.296E-02
DAV: 3 -0.112316000661E+03 0.48439E-07 -0.29193E-05 224 0.220E-02
108 F= -.11231600E+03 E0= -.11231793E+03 d E =-.268072E-03 mag= 2.0000
trial-energy change: -0.000268 1 .order -0.000258 -0.000313 -0.000203
step: 0.4542(harm= 0.4542) dis= 0.00675 next Energy= -112.316179 (dE=-0.446E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112315806286E+03 0.19442E-03 -0.20547E-01 228 0.171E+00 0.102E-01
DAV: 2 -0.112316149835E+03 -0.34355E-03 -0.43773E-03 240 0.214E-01 0.550E-02
DAV: 3 -0.112316141016E+03 0.88196E-05 -0.10125E-04 256 0.397E-02 0.339E-02
DAV: 4 -0.112316131136E+03 0.98790E-05 -0.72940E-05 240 0.356E-02
109 F= -.11231613E+03 E0= -.11231806E+03 d E =-.398548E-03 mag= 2.0000
curvature: -2.59 expect dE=-0.311E-02 dE for cont linesearch -0.132E-04
ZBRENT: interpolating
opt : 0.3926 next Energy= -112.316142 (dE=-0.409E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316128231E+03 0.12784E-04 -0.89365E-03 240 0.359E-01 0.188E-02
DAV: 2 -0.112316156957E+03 -0.28726E-04 -0.19035E-04 248 0.453E-02 0.118E-02
DAV: 3 -0.112316167880E+03 -0.10923E-04 -0.43658E-06 208 0.850E-03 0.749E-03
DAV: 4 -0.112316188372E+03 -0.20492E-04 -0.42918E-06 200 0.875E-03 0.195E-03
DAV: 5 -0.112316193447E+03 -0.50747E-05 -0.13705E-06 240 0.447E-03
110 F= -.11231619E+03 E0= -.11231813E+03 d E =-.460859E-03 mag= 2.0000
curvature: -2.05 expect dE=-0.229E-02 dE for cont linesearch -0.480E-05
ZBRENT: interpolating
opt : 0.4175 next Energy= -112.316196 (dE=-0.464E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316199129E+03 -0.10757E-04 -0.14855E-03 248 0.146E-01 0.809E-03
DAV: 2 -0.112316204609E+03 -0.54800E-05 -0.32270E-05 248 0.185E-02
111 F= -.11231620E+03 E0= -.11231814E+03 d E =-.472021E-03 mag= 2.0000
curvature: -1.22 expect dE=-0.139E-02 dE for cont linesearch -0.391E-06
trial: gam= 0.12746 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.847E-04 (trialstep = 0.211E+00)
search vector abs. value= 0.153E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316395839E+03 -0.19671E-03 -0.79372E-03 256 0.361E-01 0.250E-02
DAV: 2 -0.112316409931E+03 -0.14092E-04 -0.21643E-04 252 0.541E-02 0.150E-02
DAV: 3 -0.112316409253E+03 0.67787E-06 -0.80500E-06 208 0.140E-02
112 F= -.11231641E+03 E0= -.11231834E+03 d E =-.204644E-03 mag= 2.0000
trial-energy change: -0.000205 1 .order -0.000205 -0.000243 -0.000167
step: 0.6775(harm= 0.6775) dis= 0.00170 next Energy= -112.316595 (dE=-0.390E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316501137E+03 -0.91206E-04 -0.38420E-02 252 0.794E-01 0.550E-02
DAV: 2 -0.112316563896E+03 -0.62759E-04 -0.10218E-03 264 0.118E-01 0.318E-02
DAV: 3 -0.112316556563E+03 0.73329E-05 -0.43292E-05 256 0.296E-02
113 F= -.11231656E+03 E0= -.11231849E+03 d E =-.351954E-03 mag= 2.0000
curvature: -0.45 expect dE=-0.297E-03 dE for cont linesearch -0.248E-05
trial: gam= 0.68243 g(F)= 0.662E-03 g(S)= 0.000E+00 ort =-0.918E-04 (trialstep = 0.304E+00)
search vector abs. value= 0.125E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316678830E+03 -0.11493E-03 -0.11332E-02 256 0.430E-01 0.297E-02
DAV: 2 -0.112316692495E+03 -0.13665E-04 -0.26150E-04 248 0.570E-02 0.171E-02
DAV: 3 -0.112316689509E+03 0.29859E-05 -0.12351E-05 208 0.147E-02
114 F= -.11231669E+03 E0= -.11231862E+03 d E =-.132946E-03 mag= 2.0000
trial-energy change: -0.000133 1 .order -0.000137 -0.000182 -0.000091
step: 0.6077(harm= 0.6077) dis= 0.00138 next Energy= -112.316739 (dE=-0.182E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316713141E+03 -0.20646E-04 -0.11222E-02 256 0.428E-01 0.282E-02
DAV: 2 -0.112316727385E+03 -0.14245E-04 -0.26123E-04 248 0.560E-02 0.164E-02
DAV: 3 -0.112316722608E+03 0.47778E-05 -0.82548E-06 216 0.122E-02
115 F= -.11231672E+03 E0= -.11231866E+03 d E =-.166044E-03 mag= 2.0000
curvature: -0.63 expect dE=-0.701E-03 dE for cont linesearch -0.189E-06
trial: gam= 1.55602 g(F)= 0.111E-02 g(S)= 0.000E+00 ort =-0.193E-04 (trialstep = 0.112E+00)
search vector abs. value= 0.407E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316825989E+03 -0.98603E-04 -0.49497E-03 240 0.285E-01 0.179E-02
DAV: 2 -0.112316842424E+03 -0.16436E-04 -0.11294E-04 240 0.373E-02 0.986E-03
DAV: 3 -0.112316846798E+03 -0.43735E-05 -0.50508E-06 208 0.885E-03
116 F= -.11231685E+03 E0= -.11231878E+03 d E =-.124190E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000124 1 .order -0.000106 -0.000121 -0.000092
step: 0.4477(harm= 0.4643) dis= 0.00185 next Energy= -112.316973 (dE=-0.250E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112316915638E+03 -0.73213E-04 -0.45034E-02 256 0.859E-01 0.514E-02
DAV: 2 -0.112316985548E+03 -0.69910E-04 -0.10540E-03 244 0.113E-01 0.288E-02
DAV: 3 -0.112316975210E+03 0.10338E-04 -0.41340E-05 256 0.239E-02 0.169E-02
DAV: 4 -0.112316977084E+03 -0.18743E-05 -0.10660E-05 224 0.158E-02
117 F= -.11231698E+03 E0= -.11231891E+03 d E =-.254476E-03 mag= 2.0000
curvature: -0.87 expect dE=-0.694E-03 dE for cont linesearch -0.780E-08
trial: gam= 0.70338 g(F)= 0.793E-03 g(S)= 0.000E+00 ort =-0.603E-05 (trialstep = 0.179E+00)
search vector abs. value= 0.280E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112317101349E+03 -0.12614E-03 -0.80027E-03 256 0.348E-01 0.227E-02
DAV: 2 -0.112317119250E+03 -0.17901E-04 -0.18506E-04 248 0.457E-02 0.119E-02
DAV: 3 -0.112317123841E+03 -0.45907E-05 -0.68617E-06 204 0.107E-02
118 F= -.11231712E+03 E0= -.11231906E+03 d E =-.146757E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000147 1 .order -0.000130 -0.000141 -0.000118
step: 0.7164(harm= 1.1037) dis= 0.00264 next Energy= -112.317412 (dE=-0.435E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112317229448E+03 -0.11020E-03 -0.72037E-02 248 0.105E+00 0.642E-02
DAV: 2 -0.112317353502E+03 -0.12405E-03 -0.16925E-03 240 0.137E-01 0.354E-02
DAV: 3 -0.112317354985E+03 -0.14825E-05 -0.55022E-05 256 0.279E-02
119 F= -.11231735E+03 E0= -.11231929E+03 d E =-.377901E-03 mag= 2.0000
curvature: -1.61 expect dE=-0.868E-03 dE for cont linesearch -0.256E-04
ZBRENT: extrapolating
opt : 0.9679 next Energy= -112.317381 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112317370145E+03 -0.16643E-04 -0.15479E-02 248 0.484E-01 0.330E-02
DAV: 2 -0.112317396855E+03 -0.26711E-04 -0.33331E-04 256 0.608E-02 0.185E-02
DAV: 3 -0.112317397901E+03 -0.10453E-05 -0.15477E-05 224 0.148E-02
120 F= -.11231740E+03 E0= -.11231933E+03 d E =-.420817E-03 mag= 2.0000
curvature: -1.67 expect dE=-0.149E-02 dE for cont linesearch -0.378E-06
trial: gam= 1.12449 g(F)= 0.893E-03 g(S)= 0.000E+00 ort = 0.252E-04 (trialstep = 0.210E+00)
search vector abs. value= 0.449E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112317544236E+03 -0.14738E-03 -0.18890E-02 240 0.531E-01 0.326E-02
DAV: 2 -0.112317579071E+03 -0.34835E-04 -0.43775E-04 248 0.706E-02 0.189E-02
DAV: 3 -0.112317580878E+03 -0.18068E-05 -0.11933E-05 232 0.150E-02
121 F= -.11231758E+03 E0= -.11231951E+03 d E =-.182977E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000183 1 .order -0.000173 -0.000193 -0.000153
step: 0.8401(harm= 0.9997) dis= 0.00464 next Energy= -112.317858 (dE=-0.460E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112317511317E+03 0.67754E-04 -0.17028E-01 248 0.160E+00 0.964E-02
DAV: 2 -0.112317811425E+03 -0.30011E-03 -0.40859E-03 236 0.217E-01 0.552E-02
DAV: 3 -0.112317806684E+03 0.47411E-05 -0.12354E-04 264 0.469E-02 0.340E-02
DAV: 4 -0.112317819326E+03 -0.12642E-04 -0.11737E-04 256 0.475E-02 0.140E-02
DAV: 5 -0.112317825263E+03 -0.59368E-05 -0.18608E-05 248 0.193E-02
122 F= -.11231783E+03 E0= -.11231976E+03 d E =-.427362E-03 mag= 2.0000
curvature: -2.34 expect dE=-0.190E-02 dE for cont linesearch -0.728E-06
trial: gam= 0.95778 g(F)= 0.812E-03 g(S)= 0.000E+00 ort = 0.374E-04 (trialstep = 0.302E+00)
search vector abs. value= 0.500E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112317961000E+03 -0.14167E-03 -0.45859E-02 240 0.840E-01 0.522E-02
DAV: 2 -0.112318046138E+03 -0.85138E-04 -0.11281E-03 244 0.114E-01 0.275E-02
DAV: 3 -0.112318047853E+03 -0.17153E-05 -0.28359E-05 240 0.242E-02
123 F= -.11231805E+03 E0= -.11231998E+03 d E =-.222590E-03 mag= 2.0000
trial-energy change: -0.000223 1 .order -0.000221 -0.000256 -0.000186
step: 1.0976(harm= 1.0976) dis= 0.00633 next Energy= -112.318291 (dE=-0.466E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112317662002E+03 0.38414E-03 -0.31714E-01 236 0.221E+00 0.136E-01
DAV: 2 -0.112318174913E+03 -0.51291E-03 -0.72649E-03 252 0.290E-01 0.718E-02
DAV: 3 -0.112318181081E+03 -0.61683E-05 -0.20967E-04 256 0.590E-02 0.447E-02
DAV: 4 -0.112318192693E+03 -0.11611E-04 -0.16054E-04 232 0.589E-02 0.176E-02
DAV: 5 -0.112318221448E+03 -0.28755E-04 -0.30870E-05 256 0.241E-02 0.121E-02
DAV: 6 -0.112318228243E+03 -0.67948E-05 -0.13065E-05 232 0.148E-02
124 F= -.11231823E+03 E0= -.11232016E+03 d E =-.402980E-03 mag= 2.0000
curvature: -3.24 expect dE=-0.114E-01 dE for cont linesearch -0.790E-05
trial: gam= 4.59908 g(F)= 0.353E-02 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.213E-01)
search vector abs. value= 0.108E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318289223E+03 -0.67775E-04 -0.48393E-03 248 0.269E-01 0.170E-02
DAV: 2 -0.112318305795E+03 -0.16572E-04 -0.11598E-04 264 0.359E-02 0.834E-03
DAV: 3 -0.112318310174E+03 -0.43783E-05 -0.23262E-06 192 0.692E-03
125 F= -.11231831E+03 E0= -.11232024E+03 d E =-.819308E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000082 1 .order -0.000062 -0.000064 -0.000060
step: 0.0851(harm= 0.3407) dis= 0.00211 next Energy= -112.318743 (dE=-0.515E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318399824E+03 -0.94029E-04 -0.43191E-02 248 0.802E-01 0.480E-02
DAV: 2 -0.112318473750E+03 -0.73925E-04 -0.96687E-04 256 0.104E-01 0.256E-02
DAV: 3 -0.112318475814E+03 -0.20642E-05 -0.26250E-05 240 0.203E-02
126 F= -.11231848E+03 E0= -.11232041E+03 d E =-.247571E-03 mag= 2.0000
curvature: -2.19 expect dE=-0.625E-02 dE for cont linesearch -0.104E-03
ZBRENT: increasing intervall
opt : 0.2128 next Energy= -112.318693 (dE=-0.465E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318393518E+03 0.80232E-04 -0.17241E-01 256 0.160E+00 0.970E-02
DAV: 2 -0.112318667328E+03 -0.27381E-03 -0.38181E-03 240 0.207E-01 0.518E-02
DAV: 3 -0.112318674464E+03 -0.71355E-05 -0.11018E-04 256 0.408E-02 0.319E-02
DAV: 4 -0.112318674650E+03 -0.18660E-06 -0.64804E-05 248 0.384E-02
127 F= -.11231867E+03 E0= -.11232061E+03 d E =-.446408E-03 mag= 2.0000
curvature: -4.57 expect dE=-0.109E-01 dE for cont linesearch -0.171E-04
ZBRENT: extrapolating
opt : 0.2625 next Energy= -112.318690 (dE=-0.462E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318698390E+03 -0.23926E-04 -0.26524E-02 256 0.628E-01 0.414E-02
DAV: 2 -0.112318745502E+03 -0.47112E-04 -0.63371E-04 240 0.855E-02 0.202E-02
DAV: 3 -0.112318751367E+03 -0.58651E-05 -0.20949E-05 240 0.187E-02
128 F= -.11231875E+03 E0= -.11232068E+03 d E =-.523124E-03 mag= 2.0000
curvature: -4.23 expect dE=-0.987E-02 dE for cont linesearch -0.314E-04
ZBRENT: increasing intervall
opt : 0.3621 next Energy= -112.318866 (dE=-0.638E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318613941E+03 0.13156E-03 -0.10490E-01 224 0.125E+00 0.767E-02
DAV: 2 -0.112318782264E+03 -0.16832E-03 -0.23238E-03 232 0.161E-01 0.413E-02
DAV: 3 -0.112318784407E+03 -0.21422E-05 -0.67357E-05 244 0.319E-02
129 F= -.11231878E+03 E0= -.11232072E+03 d E =-.556164E-03 mag= 2.0000
curvature: -15.51 expect dE=-0.392E-01 dE for cont linesearch -0.112E-05
trial: gam= 0.18941 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.884E-04 (trialstep = 0.894E-01)
search vector abs. value= 0.638E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318982057E+03 -0.19979E-03 -0.48604E-03 224 0.280E-01 0.245E-02
DAV: 2 -0.112319001148E+03 -0.19091E-04 -0.12946E-04 228 0.409E-02 0.143E-02
DAV: 3 -0.112319004644E+03 -0.34962E-05 -0.11368E-05 212 0.150E-02
130 F= -.11231900E+03 E0= -.11232094E+03 d E =-.220238E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000220 1 .order -0.000201 -0.000224 -0.000177
step: 0.3577(harm= 0.4232) dis= 0.00194 next Energy= -112.319315 (dE=-0.531E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319234059E+03 -0.23291E-03 -0.44958E-02 256 0.849E-01 0.637E-02
DAV: 2 -0.112319311177E+03 -0.77118E-04 -0.11743E-03 240 0.121E-01 0.327E-02
DAV: 3 -0.112319301720E+03 0.94574E-05 -0.52191E-05 256 0.290E-02
131 F= -.11231930E+03 E0= -.11232123E+03 d E =-.517313E-03 mag= 2.0000
curvature: -0.52 expect dE=-0.665E-03 dE for cont linesearch -0.516E-05
trial: gam= 0.41173 g(F)= 0.128E-02 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.143E+00)
search vector abs. value= 0.257E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319450418E+03 -0.13924E-03 -0.48839E-03 240 0.278E-01 0.244E-02
DAV: 2 -0.112319464328E+03 -0.13909E-04 -0.13204E-04 232 0.382E-02 0.140E-02
DAV: 3 -0.112319472881E+03 -0.85539E-05 -0.88219E-06 208 0.113E-02
132 F= -.11231947E+03 E0= -.11232141E+03 d E =-.171162E-03 mag= 2.0000
trial-energy change: -0.000171 1 .order -0.000152 -0.000199 -0.000105
step: 0.3041(harm= 0.3041) dis= 0.00098 next Energy= -112.319513 (dE=-0.211E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319527717E+03 -0.63390E-04 -0.61655E-03 252 0.315E-01 0.254E-02
DAV: 2 -0.112319527778E+03 -0.60857E-07 -0.16108E-04 256 0.436E-02 0.153E-02
DAV: 3 -0.112319522002E+03 0.57756E-05 -0.10011E-05 224 0.119E-02
133 F= -.11231952E+03 E0= -.11232145E+03 d E =-.220283E-03 mag= 2.0000
curvature: -0.28 expect dE=-0.173E-03 dE for cont linesearch -0.132E-06
trial: gam= 0.62444 g(F)= 0.613E-03 g(S)= 0.000E+00 ort =-0.347E-04 (trialstep = 0.175E+00)
search vector abs. value= 0.157E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319614809E+03 -0.87031E-04 -0.41026E-03 256 0.254E-01 0.165E-02
DAV: 2 -0.112319625719E+03 -0.10910E-04 -0.87208E-05 256 0.317E-02 0.918E-03
DAV: 3 -0.112319629694E+03 -0.39747E-05 -0.27675E-06 216 0.692E-03
134 F= -.11231963E+03 E0= -.11232156E+03 d E =-.107691E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000108 1 .order -0.000095 -0.000104 -0.000086
step: 0.7012(harm= 1.0283) dis= 0.00230 next Energy= -112.319826 (dE=-0.304E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319749621E+03 -0.12390E-03 -0.37004E-02 244 0.763E-01 0.462E-02
DAV: 2 -0.112319800482E+03 -0.50861E-04 -0.79316E-04 256 0.955E-02 0.255E-02
DAV: 3 -0.112319801963E+03 -0.14808E-05 -0.27580E-05 232 0.206E-02
135 F= -.11231980E+03 E0= -.11232173E+03 d E =-.279960E-03 mag= 2.0000
curvature: -1.17 expect dE=-0.742E-03 dE for cont linesearch -0.224E-04
ZBRENT: increasing intervall
opt : 1.7529 next Energy= -112.319652 (dE=-0.130E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319423712E+03 0.37677E-03 -0.14795E-01 248 0.153E+00 0.932E-02
DAV: 2 -0.112319622161E+03 -0.19845E-03 -0.31263E-03 240 0.190E-01 0.518E-02
DAV: 3 -0.112319621385E+03 0.77570E-06 -0.11522E-04 272 0.416E-02 0.303E-02
DAV: 4 -0.112319628024E+03 -0.66390E-05 -0.40223E-05 240 0.261E-02
136 F= -.11231963E+03 E0= -.11232156E+03 d E =-.106022E-03 mag= 2.0000
curvature: 7.82 expect dE= 0.224E-01 dE for cont linesearch 0.117E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9782 next Energy= -112.319826 (dE=-0.304E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319673547E+03 -0.52162E-04 -0.80677E-02 240 0.113E+00 0.653E-02
DAV: 2 -0.112319812507E+03 -0.13896E-03 -0.17679E-03 252 0.143E-01 0.368E-02
DAV: 3 -0.112319821882E+03 -0.93752E-05 -0.62342E-05 264 0.304E-02
137 F= -.11231982E+03 E0= -.11232175E+03 d E =-.299880E-03 mag= 2.0000
curvature: -0.16 expect dE=-0.162E-03 dE for cont linesearch -0.813E-07
trial: gam= 1.26261 g(F)= 0.101E-02 g(S)= 0.000E+00 ort = 0.282E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.359E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319951197E+03 -0.13869E-03 -0.82855E-03 256 0.359E-01 0.207E-02
DAV: 2 -0.112319979870E+03 -0.28673E-04 -0.21508E-04 256 0.497E-02 0.105E-02
DAV: 3 -0.112319984955E+03 -0.50849E-05 -0.42049E-06 200 0.937E-03
138 F= -.11231998E+03 E0= -.11232192E+03 d E =-.163072E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000163 1 .order -0.000142 -0.000154 -0.000130
step: 0.5888(harm= 0.9469) dis= 0.00339 next Energy= -112.320317 (dE=-0.495E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320163031E+03 -0.18316E-03 -0.71883E-02 240 0.105E+00 0.630E-02
DAV: 2 -0.112320276808E+03 -0.11378E-03 -0.15540E-03 236 0.132E-01 0.344E-02
DAV: 3 -0.112320270259E+03 0.65491E-05 -0.38669E-05 240 0.271E-02
139 F= -.11232027E+03 E0= -.11232220E+03 d E =-.448377E-03 mag= 2.0000
curvature: -1.30 expect dE=-0.817E-03 dE for cont linesearch -0.844E-04
ZBRENT: increasing intervall
opt : 1.4721 next Energy= -112.320343 (dE=-0.521E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319855927E+03 0.42088E-03 -0.28624E-01 248 0.210E+00 0.126E-01
DAV: 2 -0.112320304317E+03 -0.44839E-03 -0.61169E-03 248 0.262E-01 0.673E-02
DAV: 3 -0.112320287907E+03 0.16411E-04 -0.15389E-04 248 0.537E-02 0.406E-02
DAV: 4 -0.112320289831E+03 -0.19242E-05 -0.10715E-04 236 0.436E-02 0.126E-02
DAV: 5 -0.112320313098E+03 -0.23267E-04 -0.22538E-05 240 0.198E-02 0.776E-03
DAV: 6 -0.112320326578E+03 -0.13480E-04 -0.38799E-06 188 0.759E-03 0.390E-03
DAV: 7 -0.112320335612E+03 -0.90342E-05 -0.77177E-07 208 0.370E-03
140 F= -.11232034E+03 E0= -.11232227E+03 d E =-.513730E-03 mag= 2.0000
curvature: -1.12 expect dE=-0.336E-02 dE for cont linesearch -0.276E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.1357 next Energy= -112.320386 (dE=-0.564E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320320050E+03 0.65282E-05 -0.41817E-02 240 0.804E-01 0.468E-02
DAV: 2 -0.112320396145E+03 -0.76095E-04 -0.91164E-04 248 0.101E-01 0.256E-02
DAV: 3 -0.112320402245E+03 -0.61000E-05 -0.22377E-05 224 0.208E-02
141 F= -.11232040E+03 E0= -.11232233E+03 d E =-.580362E-03 mag= 2.0000
curvature: -2.03 expect dE=-0.354E-02 dE for cont linesearch -0.265E-07
trial: gam= 1.78191 g(F)= 0.174E-02 g(S)= 0.000E+00 ort = 0.684E-05 (trialstep = 0.940E-01)
search vector abs. value= 0.132E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320526513E+03 -0.13037E-03 -0.12380E-02 248 0.440E-01 0.241E-02
DAV: 2 -0.112320553190E+03 -0.26677E-04 -0.30732E-04 248 0.594E-02 0.143E-02
DAV: 3 -0.112320554390E+03 -0.11995E-05 -0.72979E-06 208 0.118E-02
142 F= -.11232055E+03 E0= -.11232249E+03 d E =-.152145E-03 mag= 2.0000
trial-energy change: -0.000152 1 .order -0.000141 -0.000165 -0.000117
step: 0.3258(harm= 0.3258) dis= 0.00355 next Energy= -112.320688 (dE=-0.286E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320576216E+03 -0.23026E-04 -0.72674E-02 248 0.106E+00 0.622E-02
DAV: 2 -0.112320667675E+03 -0.91459E-04 -0.15825E-03 248 0.133E-01 0.357E-02
DAV: 3 -0.112320652764E+03 0.14911E-04 -0.42935E-05 256 0.261E-02 0.226E-02
DAV: 4 -0.112320654348E+03 -0.15836E-05 -0.26621E-05 248 0.216E-02
143 F= -.11232065E+03 E0= -.11232259E+03 d E =-.252103E-03 mag= 2.0000
curvature: -1.22 expect dE=-0.156E-02 dE for cont linesearch -0.131E-05
trial: gam= 0.75227 g(F)= 0.128E-02 g(S)= 0.000E+00 ort =-0.119E-03 (trialstep = 0.140E+00)
search vector abs. value= 0.855E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320802912E+03 -0.15015E-03 -0.16162E-02 256 0.490E-01 0.302E-02
DAV: 2 -0.112320838019E+03 -0.35107E-04 -0.36127E-04 252 0.630E-02 0.162E-02
DAV: 3 -0.112320844612E+03 -0.65936E-05 -0.91140E-06 200 0.126E-02
144 F= -.11232084E+03 E0= -.11232278E+03 d E =-.190264E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000190 1 .order -0.000155 -0.000167 -0.000143
step: 0.5616(harm= 0.9514) dis= 0.00468 next Energy= -112.321221 (dE=-0.567E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320860696E+03 -0.22677E-04 -0.14384E-01 256 0.146E+00 0.859E-02
DAV: 2 -0.112321090352E+03 -0.22966E-03 -0.31406E-03 240 0.186E-01 0.482E-02
DAV: 3 -0.112321089443E+03 0.90908E-06 -0.84522E-05 264 0.353E-02
145 F= -.11232109E+03 E0= -.11232302E+03 d E =-.435095E-03 mag= 2.0000
curvature: -2.63 expect dE=-0.165E-02 dE for cont linesearch -0.804E-05
ZBRENT: extrapolating
opt : 0.6414 next Energy= -112.321096 (dE=-0.442E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321093228E+03 -0.28766E-05 -0.48494E-03 256 0.267E-01 0.207E-02
DAV: 2 -0.112321104868E+03 -0.11640E-04 -0.83041E-05 248 0.318E-02 0.115E-02
DAV: 3 -0.112321108867E+03 -0.39990E-05 -0.57802E-06 208 0.968E-03
146 F= -.11232111E+03 E0= -.11232304E+03 d E =-.454519E-03 mag= 2.0000
curvature: -2.11 expect dE=-0.170E-02 dE for cont linesearch -0.457E-06
trial: gam= 0.60003 g(F)= 0.806E-03 g(S)= 0.000E+00 ort = 0.430E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.394E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321250065E+03 -0.14520E-03 -0.23443E-02 248 0.591E-01 0.382E-02
DAV: 2 -0.112321289810E+03 -0.39745E-04 -0.51691E-04 256 0.760E-02 0.201E-02
DAV: 3 -0.112321292212E+03 -0.24017E-05 -0.12803E-05 208 0.152E-02
147 F= -.11232129E+03 E0= -.11232322E+03 d E =-.183344E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000183 1 .order -0.000178 -0.000200 -0.000155
step: 0.9624(harm= 1.0655) dis= 0.00535 next Energy= -112.321552 (dE=-0.443E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321154332E+03 0.13548E-03 -0.21066E-01 264 0.177E+00 0.111E-01
DAV: 2 -0.112321493284E+03 -0.33895E-03 -0.45742E-03 256 0.225E-01 0.584E-02
DAV: 3 -0.112321497918E+03 -0.46343E-05 -0.12486E-04 248 0.438E-02 0.352E-02
DAV: 4 -0.112321487091E+03 0.10827E-04 -0.53595E-05 244 0.317E-02 0.118E-02
DAV: 5 -0.112321513596E+03 -0.26505E-04 -0.12163E-05 208 0.155E-02 0.602E-03
DAV: 6 -0.112321524194E+03 -0.10598E-04 -0.27112E-06 208 0.704E-03 0.347E-03
DAV: 7 -0.112321532625E+03 -0.84304E-05 -0.69455E-07 200 0.325E-03
148 F= -.11232153E+03 E0= -.11232347E+03 d E =-.423757E-03 mag= 2.0000
curvature: -2.48 expect dE=-0.280E-02 dE for cont linesearch -0.153E-05
trial: gam= 1.39847 g(F)= 0.113E-02 g(S)= 0.000E+00 ort = 0.493E-04 (trialstep = 0.169E+00)
search vector abs. value= 0.896E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321661625E+03 -0.13743E-03 -0.25711E-02 248 0.633E-01 0.364E-02
DAV: 2 -0.112321707367E+03 -0.45741E-04 -0.56394E-04 244 0.799E-02 0.205E-02
DAV: 3 -0.112321710261E+03 -0.28942E-05 -0.13285E-05 208 0.156E-02
149 F= -.11232171E+03 E0= -.11232364E+03 d E =-.177636E-03 mag= 2.0000
trial-energy change: -0.000178 1 .order -0.000168 -0.000202 -0.000133
step: 0.4922(harm= 0.4922) dis= 0.00423 next Energy= -112.321827 (dE=-0.294E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321671446E+03 0.35921E-04 -0.93022E-02 248 0.120E+00 0.697E-02
DAV: 2 -0.112321814700E+03 -0.14325E-03 -0.19648E-03 240 0.148E-01 0.398E-02
DAV: 3 -0.112321809644E+03 0.50552E-05 -0.51600E-05 256 0.287E-02
150 F= -.11232181E+03 E0= -.11232374E+03 d E =-.277020E-03 mag= 2.0000
curvature: -1.84 expect dE=-0.320E-02 dE for cont linesearch -0.379E-06
trial: gam= 1.61385 g(F)= 0.173E-02 g(S)= 0.000E+00 ort =-0.429E-04 (trialstep = 0.840E-01)
search vector abs. value= 0.249E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321919783E+03 -0.10508E-03 -0.16937E-02 248 0.496E-01 0.318E-02
DAV: 2 -0.112321960638E+03 -0.40855E-04 -0.32624E-04 244 0.588E-02 0.176E-02
DAV: 3 -0.112321964823E+03 -0.41842E-05 -0.86225E-06 216 0.118E-02
151 F= -.11232196E+03 E0= -.11232390E+03 d E =-.155178E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000155 1 .order -0.000134 -0.000140 -0.000129
step: 0.3359(harm= 1.0605) dis= 0.00505 next Energy= -112.322692 (dE=-0.882E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321986629E+03 -0.25991E-04 -0.15625E-01 236 0.151E+00 0.873E-02
DAV: 2 -0.112322231441E+03 -0.24481E-03 -0.32826E-03 248 0.186E-01 0.492E-02
DAV: 3 -0.112322238368E+03 -0.69272E-05 -0.72482E-05 256 0.350E-02
152 F= -.11232224E+03 E0= -.11232417E+03 d E =-.428724E-03 mag= 2.0000
curvature: -3.57 expect dE=-0.353E-02 dE for cont linesearch -0.793E-04
ZBRENT: increasing intervall
opt : 0.8398 next Energy= -112.322216 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321177966E+03 0.10535E-02 -0.62345E-01 228 0.301E+00 0.176E-01
DAV: 2 -0.112322155903E+03 -0.97794E-03 -0.12954E-02 248 0.368E-01 0.989E-02
DAV: 3 -0.112322156676E+03 -0.77324E-06 -0.28930E-04 244 0.696E-02 0.600E-02
DAV: 4 -0.112322125090E+03 0.31586E-04 -0.20766E-04 244 0.624E-02 0.183E-02
DAV: 5 -0.112322191813E+03 -0.66723E-04 -0.44208E-05 248 0.277E-02 0.119E-02
DAV: 6 -0.112322218109E+03 -0.26296E-04 -0.12333E-05 216 0.142E-02 0.632E-03
DAV: 7 -0.112322237660E+03 -0.19551E-04 -0.19220E-06 208 0.534E-03 0.377E-03
DAV: 8 -0.112322262605E+03 -0.24945E-04 -0.92298E-07 208 0.413E-03 0.163E-03
DAV: 9 -0.112322284441E+03 -0.21836E-04 -0.54602E-07 208 0.264E-03 0.746E-04
DAV: 10 -0.112322294002E+03 -0.95611E-05 -0.13012E-07 240 0.121E-03
153 F= -.11232229E+03 E0= -.11232423E+03 d E =-.484358E-03 mag= 2.0000
curvature: 1.00 expect dE= 0.277E-02 dE for cont linesearch 0.152E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6116 next Energy= -112.322364 (dE=-0.555E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112322144260E+03 0.14018E-03 -0.12895E-01 240 0.137E+00 0.783E-02
DAV: 2 -0.112322339530E+03 -0.19527E-03 -0.27570E-03 256 0.170E-01 0.444E-02
DAV: 3 -0.112322360113E+03 -0.20583E-04 -0.59298E-05 256 0.318E-02 0.274E-02
DAV: 4 -0.112322372202E+03 -0.12089E-04 -0.40421E-05 256 0.277E-02 0.984E-03
DAV: 5 -0.112322392392E+03 -0.20189E-04 -0.86532E-06 208 0.125E-02 0.507E-03
DAV: 6 -0.112322397745E+03 -0.53531E-05 -0.24222E-06 208 0.656E-03
154 F= -.11232240E+03 E0= -.11232433E+03 d E =-.588100E-03 mag= 2.0000
curvature: -4.62 expect dE=-0.705E-02 dE for cont linesearch -0.150E-07
trial: gam= 0.70221 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.901E-05 (trialstep = 0.189E+00)
search vector abs. value= 0.138E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112322555634E+03 -0.16324E-03 -0.54300E-02 256 0.885E-01 0.523E-02
DAV: 2 -0.112322658056E+03 -0.10242E-03 -0.11944E-03 236 0.114E-01 0.290E-02
DAV: 3 -0.112322656437E+03 0.16188E-05 -0.22328E-05 220 0.200E-02
155 F= -.11232266E+03 E0= -.11232459E+03 d E =-.258692E-03 mag= 2.0000
trial-energy change: -0.000259 1 .order -0.000252 -0.000291 -0.000213
step: 0.7103(harm= 0.7103) dis= 0.00866 next Energy= -112.322942 (dE=-0.545E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112322200235E+03 0.45782E-03 -0.40744E-01 248 0.242E+00 0.146E-01
DAV: 2 -0.112322905263E+03 -0.70503E-03 -0.88550E-03 264 0.310E-01 0.793E-02
DAV: 3 -0.112322878140E+03 0.27123E-04 -0.17574E-04 256 0.546E-02 0.478E-02
DAV: 4 -0.112322867575E+03 0.10565E-04 -0.13623E-04 248 0.509E-02 0.135E-02
DAV: 5 -0.112322888552E+03 -0.20977E-04 -0.33968E-05 256 0.235E-02 0.925E-03
DAV: 6 -0.112322896154E+03 -0.76022E-05 -0.55674E-06 192 0.990E-03
156 F= -.11232290E+03 E0= -.11232483E+03 d E =-.498409E-03 mag= 2.0000
curvature: -3.21 expect dE=-0.747E-02 dE for cont linesearch -0.133E-05
trial: gam= 1.57229 g(F)= 0.233E-02 g(S)= 0.000E+00 ort =-0.759E-04 (trialstep = 0.112E+00)
search vector abs. value= 0.363E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112323033065E+03 -0.14451E-03 -0.46607E-02 240 0.835E-01 0.481E-02
DAV: 2 -0.112323121570E+03 -0.88505E-04 -0.10410E-03 248 0.107E-01 0.262E-02
DAV: 3 -0.112323121679E+03 -0.10952E-06 -0.22494E-05 224 0.189E-02
157 F= -.11232312E+03 E0= -.11232505E+03 d E =-.225525E-03 mag= 2.0000
trial-energy change: -0.000226 1 .order -0.000215 -0.000247 -0.000182
step: 0.4263(harm= 0.4263) dis= 0.00764 next Energy= -112.323367 (dE=-0.471E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112322744920E+03 0.37665E-03 -0.36484E-01 248 0.233E+00 0.133E-01
DAV: 2 -0.112323345289E+03 -0.60037E-03 -0.78656E-03 244 0.295E-01 0.743E-02
DAV: 3 -0.112323318678E+03 0.26611E-04 -0.18623E-04 256 0.528E-02 0.454E-02
DAV: 4 -0.112323327507E+03 -0.88286E-05 -0.10199E-04 240 0.462E-02 0.118E-02
DAV: 5 -0.112323353513E+03 -0.26006E-04 -0.26739E-05 248 0.210E-02 0.815E-03
DAV: 6 -0.112323366980E+03 -0.13467E-04 -0.41639E-06 208 0.912E-03 0.462E-03
DAV: 7 -0.112323380182E+03 -0.13202E-04 -0.13414E-06 192 0.480E-03 0.252E-03
DAV: 8 -0.112323391372E+03 -0.11190E-04 -0.50301E-07 216 0.301E-03 0.125E-03
DAV: 9 -0.112323399456E+03 -0.80834E-05 -0.29378E-07 224 0.228E-03
158 F= -.11232340E+03 E0= -.11232533E+03 d E =-.503302E-03 mag= 2.0000
curvature: -3.50 expect dE=-0.120E-01 dE for cont linesearch -0.168E-06
trial: gam= 1.32868 g(F)= 0.343E-02 g(S)= 0.000E+00 ort = 0.418E-04 (trialstep = 0.938E-01)
search vector abs. value= 0.676E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112323618927E+03 -0.22755E-03 -0.55239E-02 264 0.893E-01 0.504E-02
DAV: 2 -0.112323720397E+03 -0.10147E-03 -0.12114E-03 240 0.112E-01 0.283E-02
DAV: 3 -0.112323722023E+03 -0.16254E-05 -0.27649E-05 240 0.200E-02
159 F= -.11232372E+03 E0= -.11232565E+03 d E =-.322567E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000323 1 .order -0.000308 -0.000327 -0.000290
step: 0.3754(harm= 0.8283) dis= 0.00799 next Energy= -112.324842 (dE=-0.144E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112323614247E+03 0.10615E-03 -0.49468E-01 224 0.267E+00 0.153E-01
DAV: 2 -0.112324456996E+03 -0.84275E-03 -0.10687E-02 240 0.333E-01 0.848E-02
DAV: 3 -0.112324458070E+03 -0.10732E-05 -0.25270E-04 264 0.595E-02 0.512E-02
DAV: 4 -0.112324471241E+03 -0.13172E-04 -0.14335E-04 256 0.530E-02 0.144E-02
DAV: 5 -0.112324485802E+03 -0.14561E-04 -0.32139E-05 256 0.229E-02 0.104E-02
DAV: 6 -0.112324490831E+03 -0.50292E-05 -0.99281E-06 208 0.126E-02
160 F= -.11232449E+03 E0= -.11232642E+03 d E =-.109138E-02 mag= 2.0000
curvature: -4.98 expect dE=-0.710E-02 dE for cont linesearch -0.391E-03
ZBRENT: increasing intervall
opt : 0.9385 next Energy= -112.325346 (dE=-0.195E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321584993E+03 0.29008E-02 -0.19883E+00 208 0.535E+00 0.305E-01
DAV: 2 -0.112325085082E+03 -0.35001E-02 -0.44065E-02 244 0.677E-01 0.170E-01
DAV: 3 -0.112325108509E+03 -0.23427E-04 -0.99348E-04 244 0.121E-01 0.104E-01
DAV: 4 -0.112325150318E+03 -0.41809E-04 -0.63724E-04 248 0.111E-01 0.319E-02
DAV: 5 -0.112325221092E+03 -0.70774E-04 -0.13777E-04 256 0.480E-02 0.222E-02
DAV: 6 -0.112325236093E+03 -0.15001E-04 -0.52026E-05 256 0.277E-02 0.112E-02
DAV: 7 -0.112325250075E+03 -0.13981E-04 -0.53443E-06 216 0.905E-03 0.693E-03
DAV: 8 -0.112325267435E+03 -0.17360E-04 -0.22366E-06 208 0.638E-03 0.283E-03
DAV: 9 -0.112325280218E+03 -0.12783E-04 -0.11027E-06 224 0.412E-03 0.890E-04
DAV: 10 -0.112325287026E+03 -0.68085E-05 -0.28783E-07 216 0.197E-03
161 F= -.11232529E+03 E0= -.11232722E+03 d E =-.188757E-02 mag= 2.0000
curvature: -10.90 expect dE=-0.227E-01 dE for cont linesearch -0.447E-04
ZBRENT: extrapolating
opt : 1.1054 next Energy= -112.325331 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112325019439E+03 0.26078E-03 -0.17475E-01 232 0.159E+00 0.901E-02
DAV: 2 -0.112325328709E+03 -0.30927E-03 -0.38422E-03 240 0.200E-01 0.504E-02
DAV: 3 -0.112325328789E+03 -0.79548E-07 -0.88327E-05 252 0.358E-02
162 F= -.11232533E+03 E0= -.11232726E+03 d E =-.192933E-02 mag= 2.0000
curvature: -10.72 expect dE=-0.330E-01 dE for cont linesearch -0.822E-05
trial: gam= 1.15799 g(F)= 0.308E-02 g(S)= 0.000E+00 ort =-0.228E-03 (trialstep = 0.215E+00)
search vector abs. value= 0.932E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112325149326E+03 0.17938E-03 -0.41692E-01 208 0.244E+00 0.144E-01
DAV: 2 -0.112325854353E+03 -0.70503E-03 -0.89411E-03 224 0.306E-01 0.795E-02
DAV: 3 -0.112325848806E+03 0.55475E-05 -0.20558E-04 252 0.554E-02 0.480E-02
DAV: 4 -0.112325870510E+03 -0.21704E-04 -0.16640E-04 240 0.565E-02 0.150E-02
DAV: 5 -0.112325880157E+03 -0.96470E-05 -0.34066E-05 256 0.243E-02
163 F= -.11232588E+03 E0= -.11232781E+03 d E =-.551368E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000551 1 .order -0.000531 -0.000605 -0.000457
step: 0.8593(harm= 0.8774) dis= 0.02258 next Energy= -112.326565 (dE=-0.124E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112319092884E+03 0.67776E-02 -0.37845E+00 208 0.736E+00 0.428E-01
DAV: 2 -0.112325913059E+03 -0.68202E-02 -0.85468E-02 244 0.947E-01 0.239E-01
DAV: 3 -0.112325885699E+03 0.27359E-04 -0.18575E-03 252 0.175E-01 0.148E-01
DAV: 4 -0.112326029305E+03 -0.14361E-03 -0.18688E-03 232 0.187E-01 0.538E-02
DAV: 5 -0.112326138856E+03 -0.10955E-03 -0.36005E-04 256 0.806E-02 0.399E-02
DAV: 6 -0.112326153765E+03 -0.14910E-04 -0.20444E-04 256 0.547E-02 0.168E-02
DAV: 7 -0.112326176707E+03 -0.22942E-04 -0.18812E-05 224 0.162E-02 0.107E-02
DAV: 8 -0.112326205307E+03 -0.28600E-04 -0.53184E-06 200 0.913E-03 0.453E-03
DAV: 9 -0.112326228255E+03 -0.22948E-04 -0.26669E-06 216 0.628E-03 0.166E-03
DAV: 10 -0.112326238593E+03 -0.10338E-04 -0.80408E-07 224 0.354E-03 0.994E-04
DAV: 11 -0.112326250172E+03 -0.11579E-04 -0.36685E-07 208 0.216E-03 0.754E-04
DAV: 12 -0.112326262860E+03 -0.12688E-04 -0.26485E-07 216 0.179E-03 0.459E-04
DAV: 13 -0.112326274196E+03 -0.11336E-04 -0.30006E-07 200 0.183E-03 0.326E-04
DAV: 14 -0.112326281243E+03 -0.70474E-05 -0.23191E-07 224 0.145E-03
164 F= -.11232628E+03 E0= -.11232821E+03 d E =-.952455E-03 mag= 2.0000
curvature: -14.51 expect dE=-0.962E-01 dE for cont linesearch -0.135E-03
ZBRENT: interpolating
opt : 0.6628 next Energy= -112.326373 (dE=-0.104E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112325722826E+03 0.55137E-03 -0.35176E-01 248 0.224E+00 0.129E-01
DAV: 2 -0.112326326969E+03 -0.60414E-03 -0.77686E-03 236 0.285E-01 0.724E-02
DAV: 3 -0.112326331012E+03 -0.40429E-05 -0.16646E-04 256 0.514E-02 0.444E-02
DAV: 4 -0.112326348719E+03 -0.17707E-04 -0.15047E-04 248 0.536E-02 0.152E-02
DAV: 5 -0.112326365281E+03 -0.16562E-04 -0.31164E-05 256 0.234E-02 0.112E-02
DAV: 6 -0.112326368479E+03 -0.31983E-05 -0.13202E-05 232 0.142E-02
165 F= -.11232637E+03 E0= -.11232830E+03 d E =-.103969E-02 mag= 2.0000
curvature: -9.82 expect dE=-0.370E-01 dE for cont linesearch -0.794E-06
trial: gam= 1.21623 g(F)= 0.377E-02 g(S)= 0.000E+00 ort =-0.868E-04 (trialstep = 0.201E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112325881041E+03 0.48424E-03 -0.57235E-01 224 0.288E+00 0.164E-01
DAV: 2 -0.112326863611E+03 -0.98257E-03 -0.12658E-02 248 0.370E-01 0.931E-02
DAV: 3 -0.112326844417E+03 0.19194E-04 -0.28198E-04 256 0.679E-02 0.577E-02
DAV: 4 -0.112326860704E+03 -0.16287E-04 -0.24728E-04 248 0.703E-02 0.193E-02
DAV: 5 -0.112326890752E+03 -0.30048E-04 -0.50343E-05 272 0.298E-02 0.140E-02
DAV: 6 -0.112326901076E+03 -0.10324E-04 -0.21013E-05 240 0.180E-02 0.668E-03
DAV: 7 -0.112326910506E+03 -0.94294E-05 -0.27765E-06 216 0.616E-03
166 F= -.11232691E+03 E0= -.11232884E+03 d E =-.542027E-03 mag= 2.0000
trial-energy change: -0.000542 1 .order -0.000549 -0.000735 -0.000362
step: 0.3950(harm= 0.3950) dis= 0.01340 next Energy= -112.327092 (dE=-0.724E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112326098588E+03 0.80249E-03 -0.53771E-01 228 0.280E+00 0.161E-01
DAV: 2 -0.112327024962E+03 -0.92637E-03 -0.11992E-02 236 0.360E-01 0.900E-02
DAV: 3 -0.112327008086E+03 0.16876E-04 -0.26403E-04 252 0.658E-02 0.557E-02
DAV: 4 -0.112327025477E+03 -0.17391E-04 -0.22583E-04 232 0.676E-02 0.182E-02
DAV: 5 -0.112327057171E+03 -0.31693E-04 -0.47817E-05 240 0.293E-02 0.133E-02
DAV: 6 -0.112327070211E+03 -0.13041E-04 -0.19629E-05 232 0.175E-02 0.631E-03
DAV: 7 -0.112327081498E+03 -0.11287E-04 -0.25742E-06 200 0.606E-03 0.386E-03
DAV: 8 -0.112327095560E+03 -0.14061E-04 -0.93579E-07 200 0.389E-03 0.168E-03
DAV: 9 -0.112327104209E+03 -0.86495E-05 -0.34393E-07 216 0.233E-03
167 F= -.11232710E+03 E0= -.11232904E+03 d E =-.735730E-03 mag= 2.0000
curvature: -7.62 expect dE=-0.302E-01 dE for cont linesearch -0.115E-06
trial: gam= 1.07131 g(F)= 0.396E-02 g(S)= 0.000E+00 ort =-0.461E-04 (trialstep = 0.204E+00)
search vector abs. value= 0.166E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112326519522E+03 0.57604E-03 -0.68676E-01 208 0.308E+00 0.179E-01
DAV: 2 -0.112327721280E+03 -0.12018E-02 -0.15019E-02 240 0.390E-01 0.993E-02
DAV: 3 -0.112327724735E+03 -0.34547E-05 -0.33113E-04 264 0.678E-02 0.608E-02
DAV: 4 -0.112327738317E+03 -0.13582E-04 -0.24451E-04 256 0.693E-02 0.182E-02
DAV: 5 -0.112327758922E+03 -0.20606E-04 -0.56472E-05 264 0.293E-02 0.142E-02
DAV: 6 -0.112327763522E+03 -0.45997E-05 -0.13048E-05 232 0.143E-02
168 F= -.11232776E+03 E0= -.11232970E+03 d E =-.659313E-03 mag= 2.0000
trial-energy change: -0.000659 1 .order -0.000676 -0.000798 -0.000553
step: 0.6638(harm= 0.6638) dis= 0.02438 next Energy= -112.328404 (dE=-0.130E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112321882729E+03 0.58762E-02 -0.34971E+00 208 0.694E+00 0.407E-01
DAV: 2 -0.112328033790E+03 -0.61511E-02 -0.77569E-02 228 0.888E-01 0.225E-01
DAV: 3 -0.112328071037E+03 -0.37246E-04 -0.17192E-03 244 0.157E-01 0.138E-01
DAV: 4 -0.112328172384E+03 -0.10135E-03 -0.13366E-03 240 0.161E-01 0.428E-02
DAV: 5 -0.112328289940E+03 -0.11756E-03 -0.29281E-04 272 0.675E-02 0.329E-02
DAV: 6 -0.112328305737E+03 -0.15798E-04 -0.88037E-05 252 0.359E-02 0.175E-02
DAV: 7 -0.112328328556E+03 -0.22819E-04 -0.12783E-05 232 0.133E-02 0.100E-02
DAV: 8 -0.112328363404E+03 -0.34848E-04 -0.70639E-06 192 0.101E-02 0.360E-03
DAV: 9 -0.112328380835E+03 -0.17430E-04 -0.20061E-06 240 0.559E-03 0.195E-03
DAV: 10 -0.112328397152E+03 -0.16318E-04 -0.10450E-06 192 0.411E-03 0.871E-04
DAV: 11 -0.112328412089E+03 -0.14937E-04 -0.40692E-07 224 0.220E-03 0.788E-04
DAV: 12 -0.112328422067E+03 -0.99786E-05 -0.16211E-07 232 0.127E-03
169 F= -.11232842E+03 E0= -.11233035E+03 d E =-.131786E-02 mag= 2.0000
curvature: -14.09 expect dE=-0.325E-01 dE for cont linesearch -0.115E-05
trial: gam= 0.49981 g(F)= 0.231E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.296E+00)
search vector abs. value= 0.439E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112328284864E+03 0.12723E-03 -0.37387E-01 236 0.234E+00 0.133E-01
DAV: 2 -0.112328908236E+03 -0.62337E-03 -0.82936E-03 228 0.301E-01 0.740E-02
DAV: 3 -0.112328922286E+03 -0.14050E-04 -0.22087E-04 272 0.569E-02 0.457E-02
DAV: 4 -0.112328907469E+03 0.14817E-04 -0.10909E-04 256 0.478E-02 0.158E-02
DAV: 5 -0.112328943248E+03 -0.35779E-04 -0.24408E-05 232 0.211E-02 0.937E-03
DAV: 6 -0.112328953451E+03 -0.10204E-04 -0.76069E-06 208 0.115E-02 0.492E-03
DAV: 7 -0.112328964098E+03 -0.10647E-04 -0.20993E-06 192 0.574E-03 0.276E-03
DAV: 8 -0.112328972684E+03 -0.85858E-05 -0.44428E-07 208 0.287E-03
170 F= -.11232897E+03 E0= -.11233091E+03 d E =-.550617E-03 mag= 2.0000
trial-energy change: -0.000551 1 .order -0.000541 -0.000700 -0.000383
step: 0.6541(harm= 0.6541) dis= 0.01031 next Energy= -112.329196 (dE=-0.773E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112328204141E+03 0.75996E-03 -0.54861E-01 208 0.284E+00 0.161E-01
DAV: 2 -0.112329104158E+03 -0.90002E-03 -0.12155E-02 236 0.365E-01 0.895E-02
DAV: 3 -0.112329129393E+03 -0.25236E-04 -0.32286E-04 264 0.690E-02 0.553E-02
DAV: 4 -0.112329116934E+03 0.12460E-04 -0.16024E-04 244 0.581E-02 0.193E-02
DAV: 5 -0.112329168763E+03 -0.51829E-04 -0.36465E-05 248 0.255E-02 0.115E-02
DAV: 6 -0.112329182601E+03 -0.13838E-04 -0.10502E-05 200 0.137E-02 0.603E-03
DAV: 7 -0.112329197879E+03 -0.15277E-04 -0.29561E-06 184 0.683E-03 0.331E-03
DAV: 8 -0.112329210558E+03 -0.12679E-04 -0.66343E-07 208 0.346E-03 0.186E-03
DAV: 9 -0.112329222241E+03 -0.11683E-04 -0.50234E-07 208 0.316E-03 0.512E-04
DAV: 10 -0.112329227387E+03 -0.51454E-05 -0.16602E-07 240 0.153E-03
171 F= -.11232923E+03 E0= -.11233116E+03 d E =-.805319E-03 mag= 2.0000
curvature: -6.08 expect dE=-0.217E-01 dE for cont linesearch -0.510E-06
trial: gam= 1.56163 g(F)= 0.357E-02 g(S)= 0.000E+00 ort = 0.608E-04 (trialstep = 0.146E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112329214032E+03 0.82090E-05 -0.23030E-01 208 0.186E+00 0.105E-01
DAV: 2 -0.112329607992E+03 -0.39396E-03 -0.51510E-03 244 0.239E-01 0.581E-02
DAV: 3 -0.112329622722E+03 -0.14730E-04 -0.13484E-04 272 0.455E-02 0.358E-02
DAV: 4 -0.112329620494E+03 0.22283E-05 -0.78071E-05 264 0.403E-02
172 F= -.11232962E+03 E0= -.11233155E+03 d E =-.393107E-03 mag= 2.0000
trial-energy change: -0.000393 1 .order -0.000365 -0.000533 -0.000196
step: 0.2299(harm= 0.2299) dis= 0.00581 next Energy= -112.329649 (dE=-0.421E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112329627892E+03 -0.51704E-05 -0.77672E-02 264 0.108E+00 0.654E-02
DAV: 2 -0.112329759670E+03 -0.13178E-03 -0.17739E-03 240 0.141E-01 0.339E-02
DAV: 3 -0.112329767254E+03 -0.75841E-05 -0.48204E-05 240 0.281E-02
173 F= -.11232977E+03 E0= -.11233170E+03 d E =-.539868E-03 mag= 2.0000
curvature: -3.48 expect dE=-0.370E-02 dE for cont linesearch -0.280E-04
ZBRENT: increasing intervall
opt : 0.3986 next Energy= -112.329860 (dE=-0.632E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112329238591E+03 0.52108E-03 -0.30739E-01 212 0.214E+00 0.126E-01
DAV: 2 -0.112329734604E+03 -0.49601E-03 -0.67120E-03 236 0.272E-01 0.688E-02
DAV: 3 -0.112329749574E+03 -0.14969E-04 -0.18785E-04 264 0.522E-02 0.415E-02
DAV: 4 -0.112329763833E+03 -0.14259E-04 -0.96698E-05 240 0.453E-02 0.131E-02
DAV: 5 -0.112329787959E+03 -0.24126E-04 -0.20600E-05 232 0.198E-02 0.871E-03
DAV: 6 -0.112329795874E+03 -0.79145E-05 -0.78105E-06 200 0.116E-02
174 F= -.11232980E+03 E0= -.11233173E+03 d E =-.568487E-03 mag= 2.0000
curvature: -11.45 expect dE=-0.307E-01 dE for cont linesearch -0.624E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3225 next Energy= -112.329825 (dE=-0.598E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112329712397E+03 0.75562E-04 -0.62881E-02 240 0.969E-01 0.547E-02
DAV: 2 -0.112329818517E+03 -0.10612E-03 -0.13929E-03 248 0.124E-01 0.307E-02
DAV: 3 -0.112329833678E+03 -0.15161E-04 -0.38199E-05 256 0.240E-02 0.188E-02
DAV: 4 -0.112329844393E+03 -0.10715E-04 -0.20025E-05 224 0.211E-02 0.662E-03
DAV: 5 -0.112329853232E+03 -0.88392E-05 -0.51030E-06 224 0.975E-03
175 F= -.11232985E+03 E0= -.11233179E+03 d E =-.625845E-03 mag= 2.0000
curvature: -5.43 expect dE=-0.854E-02 dE for cont linesearch -0.370E-06
trial: gam= 0.45999 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.869E-04 (trialstep = 0.181E+00)
search vector abs. value= 0.251E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112329942983E+03 -0.98590E-04 -0.83478E-02 232 0.112E+00 0.641E-02
DAV: 2 -0.112330092989E+03 -0.15001E-03 -0.19180E-03 256 0.147E-01 0.350E-02
DAV: 3 -0.112330097984E+03 -0.49949E-05 -0.41359E-05 244 0.263E-02
176 F= -.11233010E+03 E0= -.11233203E+03 d E =-.244751E-03 mag= 2.0000
trial-energy change: -0.000245 1 .order -0.000242 -0.000292 -0.000192
step: 0.5307(harm= 0.5307) dis= 0.00736 next Energy= -112.330281 (dE=-0.428E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112329743241E+03 0.34975E-03 -0.30934E-01 236 0.215E+00 0.129E-01
DAV: 2 -0.112330265074E+03 -0.52183E-03 -0.70148E-03 232 0.281E-01 0.679E-02
DAV: 3 -0.112330280459E+03 -0.15385E-04 -0.16175E-04 256 0.513E-02 0.415E-02
DAV: 4 -0.112330288450E+03 -0.79913E-05 -0.12319E-04 232 0.501E-02 0.141E-02
DAV: 5 -0.112330304452E+03 -0.16002E-04 -0.25410E-05 256 0.223E-02 0.103E-02
DAV: 6 -0.112330307491E+03 -0.30387E-05 -0.11342E-05 200 0.141E-02
177 F= -.11233031E+03 E0= -.11233224E+03 d E =-.454259E-03 mag= 2.0000
curvature: -4.13 expect dE=-0.255E-02 dE for cont linesearch -0.448E-05
ZBRENT: extrapolating
opt : 0.5950 next Energy= -112.330313 (dE=-0.460E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330294976E+03 0.94756E-05 -0.10557E-02 248 0.399E-01 0.242E-02
DAV: 2 -0.112330318744E+03 -0.23767E-04 -0.25226E-04 236 0.530E-02 0.122E-02
DAV: 3 -0.112330320476E+03 -0.17323E-05 -0.45072E-06 208 0.951E-03
178 F= -.11233032E+03 E0= -.11233225E+03 d E =-.467244E-03 mag= 2.0000
curvature: -4.89 expect dE=-0.364E-02 dE for cont linesearch -0.322E-07
trial: gam= 0.46659 g(F)= 0.744E-03 g(S)= 0.000E+00 ort =-0.129E-04 (trialstep = 0.264E+00)
search vector abs. value= 0.620E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330398180E+03 -0.79437E-04 -0.43043E-02 256 0.813E-01 0.452E-02
DAV: 2 -0.112330469923E+03 -0.71742E-04 -0.93319E-04 248 0.102E-01 0.255E-02
DAV: 3 -0.112330467375E+03 0.25472E-05 -0.20954E-05 224 0.190E-02
179 F= -.11233047E+03 E0= -.11233240E+03 d E =-.146899E-03 mag= 2.0000
trial-energy change: -0.000147 1 .order -0.000151 -0.000195 -0.000108
step: 0.5920(harm= 0.5920) dis= 0.00379 next Energy= -112.330539 (dE=-0.218E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330419677E+03 0.50245E-04 -0.66231E-02 240 0.101E+00 0.565E-02
DAV: 2 -0.112330526752E+03 -0.10707E-03 -0.14058E-03 240 0.125E-01 0.313E-02
DAV: 3 -0.112330524307E+03 0.24450E-05 -0.31348E-05 232 0.228E-02
180 F= -.11233052E+03 E0= -.11233246E+03 d E =-.203831E-03 mag= 2.0000
curvature: -2.49 expect dE=-0.295E-02 dE for cont linesearch -0.389E-07
trial: gam= 1.51339 g(F)= 0.118E-02 g(S)= 0.000E+00 ort = 0.985E-05 (trialstep = 0.133E+00)
search vector abs. value= 0.154E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330612803E+03 -0.86051E-04 -0.26454E-02 240 0.640E-01 0.366E-02
DAV: 2 -0.112330662021E+03 -0.49218E-04 -0.54574E-04 240 0.790E-02 0.199E-02
DAV: 3 -0.112330668689E+03 -0.66678E-05 -0.14225E-05 200 0.153E-02
181 F= -.11233067E+03 E0= -.11233260E+03 d E =-.144382E-03 mag= 2.0000
trial-energy change: -0.000144 1 .order -0.000132 -0.000159 -0.000105
step: 0.3927(harm= 0.3927) dis= 0.00375 next Energy= -112.330760 (dE=-0.235E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330579730E+03 0.82291E-04 -0.10353E-01 248 0.127E+00 0.696E-02
DAV: 2 -0.112330741871E+03 -0.16214E-03 -0.22351E-03 248 0.160E-01 0.396E-02
DAV: 3 -0.112330742859E+03 -0.98794E-06 -0.55781E-05 264 0.298E-02
182 F= -.11233074E+03 E0= -.11233268E+03 d E =-.218552E-03 mag= 2.0000
curvature: -2.53 expect dE=-0.154E-02 dE for cont linesearch -0.235E-05
trial: gam= 0.63290 g(F)= 0.610E-03 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.663E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330802539E+03 -0.60668E-04 -0.22662E-02 248 0.586E-01 0.356E-02
DAV: 2 -0.112330847011E+03 -0.44472E-04 -0.47026E-04 240 0.723E-02 0.184E-02
DAV: 3 -0.112330854613E+03 -0.76022E-05 -0.12963E-05 208 0.141E-02
183 F= -.11233085E+03 E0= -.11233279E+03 d E =-.111754E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000112 1 .order -0.000091 -0.000099 -0.000083
step: 0.7382(harm= 1.1720) dis= 0.00482 next Energy= -112.331056 (dE=-0.313E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330606005E+03 0.24101E-03 -0.20839E-01 236 0.178E+00 0.100E-01
DAV: 2 -0.112330956399E+03 -0.35039E-03 -0.46696E-03 240 0.228E-01 0.529E-02
DAV: 3 -0.112330982381E+03 -0.25982E-04 -0.10538E-04 264 0.400E-02 0.321E-02
DAV: 4 -0.112330987703E+03 -0.53227E-05 -0.50304E-05 240 0.314E-02
184 F= -.11233099E+03 E0= -.11233292E+03 d E =-.244844E-03 mag= 2.0000
curvature: -5.87 expect dE=-0.307E-02 dE for cont linesearch -0.115E-05
trial: gam= 0.55576 g(F)= 0.522E-03 g(S)= 0.000E+00 ort =-0.360E-04 (trialstep = 0.295E+00)
search vector abs. value= 0.253E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331092917E+03 -0.11054E-03 -0.21659E-02 244 0.581E-01 0.361E-02
DAV: 2 -0.112331128991E+03 -0.36075E-04 -0.49986E-04 240 0.764E-02 0.187E-02
DAV: 3 -0.112331135311E+03 -0.63194E-05 -0.14897E-05 192 0.157E-02
185 F= -.11233114E+03 E0= -.11233307E+03 d E =-.147607E-03 mag= 2.0000
trial-energy change: -0.000148 1 .order -0.000116 -0.000148 -0.000085
step: 0.6881(harm= 0.6881) dis= 0.00302 next Energy= -112.331161 (dE=-0.173E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331110155E+03 0.18836E-04 -0.37693E-02 264 0.768E-01 0.451E-02
DAV: 2 -0.112331172009E+03 -0.61854E-04 -0.84508E-04 248 0.990E-02 0.252E-02
DAV: 3 -0.112331173100E+03 -0.10910E-05 -0.23858E-05 224 0.189E-02
186 F= -.11233117E+03 E0= -.11233311E+03 d E =-.185397E-03 mag= 2.0000
curvature: -1.73 expect dE=-0.184E-02 dE for cont linesearch -0.791E-05
ZBRENT: interpolating
opt : 0.5811 next Energy= -112.331179 (dE=-0.191E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331175087E+03 -0.30774E-05 -0.29827E-03 240 0.217E-01 0.118E-02
DAV: 2 -0.112331190043E+03 -0.14956E-04 -0.84947E-05 216 0.323E-02 0.703E-03
DAV: 3 -0.112331196858E+03 -0.68154E-05 -0.23571E-06 200 0.651E-03
187 F= -.11233120E+03 E0= -.11233313E+03 d E =-.209155E-03 mag= 2.0000
curvature: -1.26 expect dE=-0.973E-03 dE for cont linesearch -0.825E-07
trial: gam= 1.61358 g(F)= 0.772E-03 g(S)= 0.000E+00 ort = 0.129E-04 (trialstep = 0.120E+00)
search vector abs. value= 0.740E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331258596E+03 -0.68553E-04 -0.11177E-02 240 0.413E-01 0.226E-02
DAV: 2 -0.112331277866E+03 -0.19270E-04 -0.26999E-04 248 0.554E-02 0.124E-02
DAV: 3 -0.112331279138E+03 -0.12718E-05 -0.63544E-06 200 0.104E-02
188 F= -.11233128E+03 E0= -.11233321E+03 d E =-.822793E-04 mag= 2.0000
trial-energy change: -0.000082 1 .order -0.000079 -0.000095 -0.000062
step: 0.3450(harm= 0.3450) dis= 0.00288 next Energy= -112.331334 (dE=-0.137E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331269327E+03 0.85393E-05 -0.38323E-02 248 0.764E-01 0.431E-02
DAV: 2 -0.112331321353E+03 -0.52027E-04 -0.86993E-04 244 0.989E-02 0.243E-02
DAV: 3 -0.112331318040E+03 0.33131E-05 -0.22611E-05 224 0.185E-02
189 F= -.11233132E+03 E0= -.11233325E+03 d E =-.121182E-03 mag= 2.0000
curvature: -1.61 expect dE=-0.796E-03 dE for cont linesearch -0.519E-09
trial: gam= 0.49619 g(F)= 0.494E-03 g(S)= 0.000E+00 ort = 0.154E-05 (trialstep = 0.165E+00)
search vector abs. value= 0.232E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331388956E+03 -0.67603E-04 -0.68391E-03 256 0.312E-01 0.189E-02
DAV: 2 -0.112331404873E+03 -0.15917E-04 -0.13627E-04 256 0.386E-02 0.105E-02
DAV: 3 -0.112331407965E+03 -0.30921E-05 -0.34726E-06 208 0.748E-03
190 F= -.11233141E+03 E0= -.11233334E+03 d E =-.899251E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000090 1 .order -0.000076 -0.000082 -0.000071
step: 0.6615(harm= 1.2160) dis= 0.00348 next Energy= -112.331619 (dE=-0.301E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331445927E+03 -0.41054E-04 -0.62914E-02 232 0.949E-01 0.528E-02
DAV: 2 -0.112331547915E+03 -0.10199E-03 -0.13820E-03 240 0.122E-01 0.295E-02
DAV: 3 -0.112331550017E+03 -0.21018E-05 -0.29594E-05 240 0.212E-02
191 F= -.11233155E+03 E0= -.11233348E+03 d E =-.231976E-03 mag= 2.0000
curvature: -2.06 expect dE=-0.904E-03 dE for cont linesearch -0.233E-04
ZBRENT: increasing intervall
opt : 1.6539 next Energy= -112.331447 (dE=-0.129E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112330988416E+03 0.55950E-03 -0.25087E-01 232 0.189E+00 0.106E-01
DAV: 2 -0.112331388042E+03 -0.39963E-03 -0.54357E-03 236 0.242E-01 0.589E-02
DAV: 3 -0.112331399790E+03 -0.11748E-04 -0.12194E-04 280 0.417E-02 0.361E-02
DAV: 4 -0.112331409228E+03 -0.94374E-05 -0.84315E-05 240 0.388E-02
192 F= -.11233141E+03 E0= -.11233334E+03 d E =-.911877E-04 mag= 2.0000
curvature: 9.09 expect dE= 0.258E-01 dE for cont linesearch 0.956E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9066 next Energy= -112.331570 (dE=-0.252E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331262760E+03 0.13703E-03 -0.14249E-01 224 0.143E+00 0.748E-02
DAV: 2 -0.112331523260E+03 -0.26050E-03 -0.31274E-03 236 0.184E-01 0.446E-02
DAV: 3 -0.112331552664E+03 -0.29404E-04 -0.70270E-05 280 0.318E-02 0.277E-02
DAV: 4 -0.112331582443E+03 -0.29779E-04 -0.46777E-05 248 0.287E-02 0.781E-03
DAV: 5 -0.112331593604E+03 -0.11161E-04 -0.10184E-05 256 0.127E-02 0.519E-03
DAV: 6 -0.112331597914E+03 -0.43094E-05 -0.24179E-06 192 0.647E-03
193 F= -.11233160E+03 E0= -.11233353E+03 d E =-.279874E-03 mag= 2.0000
curvature: -0.19 expect dE=-0.146E-03 dE for cont linesearch -0.115E-06
trial: gam= 1.54409 g(F)= 0.774E-03 g(S)= 0.000E+00 ort = 0.376E-04 (trialstep = 0.113E+00)
search vector abs. value= 0.642E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331665330E+03 -0.71725E-04 -0.10018E-02 256 0.387E-01 0.210E-02
DAV: 2 -0.112331683405E+03 -0.18075E-04 -0.22555E-04 248 0.500E-02 0.118E-02
DAV: 3 -0.112331681697E+03 0.17083E-05 -0.49158E-06 208 0.890E-03
194 F= -.11233168E+03 E0= -.11233361E+03 d E =-.837829E-04 mag= 2.0000
trial-energy change: -0.000084 1 .order -0.000082 -0.000094 -0.000070
step: 0.4443(harm= 0.4443) dis= 0.00411 next Energy= -112.331783 (dE=-0.185E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331619754E+03 0.63651E-04 -0.84937E-02 240 0.113E+00 0.633E-02
DAV: 2 -0.112331750380E+03 -0.13063E-03 -0.18848E-03 248 0.144E-01 0.341E-02
DAV: 3 -0.112331742713E+03 0.76664E-05 -0.44968E-05 256 0.256E-02
195 F= -.11233174E+03 E0= -.11233368E+03 d E =-.144799E-03 mag= 2.0000
curvature: -1.71 expect dE=-0.198E-02 dE for cont linesearch -0.171E-05
trial: gam= 1.58325 g(F)= 0.115E-02 g(S)= 0.000E+00 ort =-0.801E-04 (trialstep = 0.678E-01)
search vector abs. value= 0.170E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331800370E+03 -0.49991E-04 -0.91374E-03 248 0.352E-01 0.235E-02
DAV: 2 -0.112331822640E+03 -0.22270E-04 -0.17749E-04 240 0.427E-02 0.122E-02
DAV: 3 -0.112331829730E+03 -0.70899E-05 -0.55939E-06 208 0.921E-03
196 F= -.11233183E+03 E0= -.11233376E+03 d E =-.870168E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000087 1 .order -0.000069 -0.000070 -0.000068
step: 0.2712(harm= 3.1858) dis= 0.00411 next Energy= -112.333379 (dE=-0.164E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331848708E+03 -0.26068E-04 -0.84656E-02 228 0.107E+00 0.623E-02
DAV: 2 -0.112331993030E+03 -0.14432E-03 -0.18742E-03 256 0.136E-01 0.317E-02
DAV: 3 -0.112332003627E+03 -0.10597E-04 -0.37675E-05 256 0.224E-02 0.192E-02
DAV: 4 -0.112332006457E+03 -0.28305E-05 -0.16337E-05 232 0.178E-02
197 F= -.11233201E+03 E0= -.11233394E+03 d E =-.263744E-03 mag= 2.0000
curvature: -3.33 expect dE=-0.281E-02 dE for cont linesearch -0.691E-04
ZBRENT: increasing intervall
opt : 0.6781 next Energy= -112.332081 (dE=-0.338E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112331503007E+03 0.50062E-03 -0.34013E-01 240 0.215E+00 0.124E-01
DAV: 2 -0.112332103409E+03 -0.60040E-03 -0.75812E-03 248 0.273E-01 0.623E-02
DAV: 3 -0.112332132201E+03 -0.28792E-04 -0.15224E-04 256 0.456E-02 0.378E-02
DAV: 4 -0.112332139653E+03 -0.74524E-05 -0.66679E-05 256 0.358E-02
198 F= -.11233214E+03 E0= -.11233407E+03 d E =-.396940E-03 mag= 2.0000
curvature: -3.58 expect dE=-0.469E-02 dE for cont linesearch -0.501E-05
trial: gam= 0.79784 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.154E-03 (trialstep = 0.190E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112332286111E+03 -0.15391E-03 -0.47162E-02 232 0.830E-01 0.501E-02
DAV: 2 -0.112332359131E+03 -0.73020E-04 -0.10528E-03 248 0.106E-01 0.254E-02
DAV: 3 -0.112332362673E+03 -0.35418E-05 -0.28119E-05 232 0.199E-02
199 F= -.11233236E+03 E0= -.11233430E+03 d E =-.223020E-03 mag= 2.0000
trial-energy change: -0.000223 1 .order -0.000186 -0.000225 -0.000147
step: 0.5466(harm= 0.5466) dis= 0.00624 next Energy= -112.332464 (dE=-0.324E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112332165688E+03 0.19344E-03 -0.16484E-01 232 0.155E+00 0.894E-02
DAV: 2 -0.112332420456E+03 -0.25477E-03 -0.36370E-03 240 0.196E-01 0.489E-02
DAV: 3 -0.112332417806E+03 0.26504E-05 -0.92788E-05 272 0.352E-02
200 F= -.11233242E+03 E0= -.11233435E+03 d E =-.278153E-03 mag= 2.0000
curvature: -2.74 expect dE=-0.630E-02 dE for cont linesearch -0.354E-04
ZBRENT: interpolating
opt : 0.4267 next Energy= -112.332441 (dE=-0.302E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112332393190E+03 0.27266E-04 -0.19498E-02 240 0.538E-01 0.277E-02
DAV: 2 -0.112332462687E+03 -0.69498E-04 -0.52807E-04 240 0.756E-02 0.161E-02
DAV: 3 -0.112332479054E+03 -0.16366E-04 -0.96802E-06 208 0.126E-02 0.103E-02
DAV: 4 -0.112332495722E+03 -0.16668E-04 -0.56429E-06 200 0.104E-02 0.490E-03
DAV: 5 -0.112332505730E+03 -0.10008E-04 -0.24851E-06 216 0.627E-03 0.179E-03
DAV: 6 -0.112332509114E+03 -0.33836E-05 -0.45872E-07 216 0.280E-03
201 F= -.11233251E+03 E0= -.11233444E+03 d E =-.369461E-03 mag= 2.0000
curvature: -1.82 expect dE=-0.248E-02 dE for cont linesearch -0.124E-05
trial: gam= 1.09383 g(F)= 0.136E-02 g(S)= 0.000E+00 ort = 0.900E-04 (trialstep = 0.179E+00)
search vector abs. value= 0.158E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112332609746E+03 -0.10402E-03 -0.53264E-02 240 0.880E-01 0.505E-02
DAV: 2 -0.112332703363E+03 -0.93617E-04 -0.12154E-03 252 0.113E-01 0.273E-02
DAV: 3 -0.112332702942E+03 0.42146E-06 -0.28623E-05 224 0.204E-02
202 F= -.11233270E+03 E0= -.11233464E+03 d E =-.193828E-03 mag= 2.0000
trial-energy change: -0.000194 1 .order -0.000192 -0.000261 -0.000122
step: 0.3364(harm= 0.3364) dis= 0.00438 next Energy= -112.332755 (dE=-0.246E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112332692827E+03 0.10536E-04 -0.40901E-02 256 0.770E-01 0.464E-02
DAV: 2 -0.112332763687E+03 -0.70860E-04 -0.87625E-04 256 0.957E-02 0.250E-02
DAV: 3 -0.112332758907E+03 0.47806E-05 -0.21871E-05 224 0.176E-02
203 F= -.11233276E+03 E0= -.11233469E+03 d E =-.249793E-03 mag= 2.0000
curvature: -1.81 expect dE=-0.127E-02 dE for cont linesearch -0.595E-06
trial: gam= 0.47530 g(F)= 0.700E-03 g(S)= 0.000E+00 ort = 0.719E-04 (trialstep = 0.210E+00)
search vector abs. value= 0.433E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112332864134E+03 -0.10045E-03 -0.19264E-02 256 0.530E-01 0.309E-02
DAV: 2 -0.112332902247E+03 -0.38113E-04 -0.40674E-04 248 0.661E-02 0.166E-02
DAV: 3 -0.112332900737E+03 0.15097E-05 -0.86090E-06 208 0.115E-02
204 F= -.11233290E+03 E0= -.11233483E+03 d E =-.141831E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000142 1 .order -0.000136 -0.000154 -0.000118
step: 0.8408(harm= 0.8803) dis= 0.00597 next Energy= -112.333082 (dE=-0.323E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112332721763E+03 0.18048E-03 -0.17537E-01 216 0.160E+00 0.916E-02
DAV: 2 -0.112333014724E+03 -0.29296E-03 -0.38694E-03 236 0.204E-01 0.491E-02
DAV: 3 -0.112333020930E+03 -0.62066E-05 -0.87228E-05 256 0.354E-02
205 F= -.11233302E+03 E0= -.11233495E+03 d E =-.262023E-03 mag= 2.0000
curvature: -2.59 expect dE=-0.268E-02 dE for cont linesearch -0.749E-05
trial: gam= 1.67367 g(F)= 0.104E-02 g(S)= 0.000E+00 ort =-0.112E-03 (trialstep = 0.114E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333073494E+03 -0.58771E-04 -0.16665E-02 240 0.501E-01 0.335E-02
DAV: 2 -0.112333122625E+03 -0.49131E-04 -0.32093E-04 228 0.596E-02 0.179E-02
DAV: 3 -0.112333129563E+03 -0.69372E-05 -0.96124E-06 208 0.118E-02
206 F= -.11233313E+03 E0= -.11233506E+03 d E =-.108632E-03 mag= 2.0000
trial-energy change: -0.000109 1 .order -0.000082 -0.000097 -0.000067
step: 0.3657(harm= 0.3657) dis= 0.00447 next Energy= -112.333176 (dE=-0.155E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333032775E+03 0.89850E-04 -0.83729E-02 248 0.113E+00 0.659E-02
DAV: 2 -0.112333171061E+03 -0.13829E-03 -0.18307E-03 248 0.142E-01 0.352E-02
DAV: 3 -0.112333169845E+03 0.12161E-05 -0.40567E-05 256 0.247E-02
207 F= -.11233317E+03 E0= -.11233510E+03 d E =-.148915E-03 mag= 2.0000
curvature: -2.76 expect dE=-0.325E-02 dE for cont linesearch -0.168E-04
ZBRENT: interpolating
opt : 0.2842 next Energy= -112.333181 (dE=-0.160E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333151392E+03 0.19669E-04 -0.91635E-03 256 0.375E-01 0.205E-02
DAV: 2 -0.112333185397E+03 -0.34005E-04 -0.24518E-04 228 0.529E-02 0.115E-02
DAV: 3 -0.112333197798E+03 -0.12401E-04 -0.42472E-06 208 0.909E-03 0.684E-03
DAV: 4 -0.112333205917E+03 -0.81194E-05 -0.20162E-06 200 0.607E-03
208 F= -.11233321E+03 E0= -.11233514E+03 d E =-.184987E-03 mag= 2.0000
curvature: -1.86 expect dE=-0.151E-02 dE for cont linesearch -0.474E-06
trial: gam= 0.55112 g(F)= 0.809E-03 g(S)= 0.000E+00 ort = 0.570E-04 (trialstep = 0.148E+00)
search vector abs. value= 0.476E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333299938E+03 -0.10214E-03 -0.10983E-02 240 0.394E-01 0.219E-02
DAV: 2 -0.112333323527E+03 -0.23590E-04 -0.24654E-04 256 0.512E-02 0.123E-02
DAV: 3 -0.112333323740E+03 -0.21243E-06 -0.43787E-06 224 0.847E-03
209 F= -.11233332E+03 E0= -.11233526E+03 d E =-.117822E-03 mag= 2.0000
trial-energy change: -0.000118 1 .order -0.000106 -0.000124 -0.000087
step: 0.4947(harm= 0.4947) dis= 0.00354 next Energy= -112.333414 (dE=-0.208E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333326318E+03 -0.27911E-05 -0.59602E-02 248 0.917E-01 0.526E-02
DAV: 2 -0.112333427408E+03 -0.10109E-03 -0.12704E-03 248 0.116E-01 0.291E-02
DAV: 3 -0.112333425867E+03 0.15409E-05 -0.26574E-05 248 0.198E-02
210 F= -.11233343E+03 E0= -.11233536E+03 d E =-.219949E-03 mag= 2.0000
curvature: -1.40 expect dE=-0.519E-03 dE for cont linesearch -0.370E-09
trial: gam= 0.48404 g(F)= 0.370E-03 g(S)= 0.000E+00 ort =-0.112E-05 (trialstep = 0.217E+00)
search vector abs. value= 0.148E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333484048E+03 -0.56640E-04 -0.72143E-03 240 0.327E-01 0.202E-02
DAV: 2 -0.112333497207E+03 -0.13159E-04 -0.14878E-04 248 0.405E-02 0.111E-02
DAV: 3 -0.112333496958E+03 0.24988E-06 -0.39753E-06 208 0.846E-03
211 F= -.11233350E+03 E0= -.11233543E+03 d E =-.710909E-04 mag= 2.0000
trial-energy change: -0.000071 1 .order -0.000067 -0.000080 -0.000054
step: 0.6593(harm= 0.6593) dis= 0.00249 next Energy= -112.333548 (dE=-0.122E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333484776E+03 0.12432E-04 -0.30585E-02 248 0.675E-01 0.389E-02
DAV: 2 -0.112333536440E+03 -0.51664E-04 -0.68850E-04 256 0.867E-02 0.217E-02
DAV: 3 -0.112333531686E+03 0.47540E-05 -0.14737E-05 200 0.162E-02
212 F= -.11233353E+03 E0= -.11233546E+03 d E =-.105819E-03 mag= 2.0000
curvature: -1.32 expect dE=-0.120E-02 dE for cont linesearch -0.179E-05
trial: gam= 2.61853 g(F)= 0.907E-03 g(S)= 0.000E+00 ort =-0.449E-04 (trialstep = 0.418E-01)
search vector abs. value= 0.108E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333558294E+03 -0.21855E-04 -0.19244E-03 256 0.163E-01 0.116E-02
DAV: 2 -0.112333567987E+03 -0.96929E-05 -0.36902E-05 232 0.198E-02
213 F= -.11233357E+03 E0= -.11233550E+03 d E =-.363014E-04 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000036 1 .order -0.000031 -0.000033 -0.000029
step: 0.1673(harm= 0.3243) dis= 0.00175 next Energy= -112.333660 (dE=-0.128E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333612316E+03 -0.54022E-04 -0.18163E-02 256 0.501E-01 0.306E-02
DAV: 2 -0.112333642057E+03 -0.29741E-04 -0.40069E-04 248 0.637E-02 0.171E-02
DAV: 3 -0.112333643809E+03 -0.17525E-05 -0.81755E-06 208 0.121E-02
214 F= -.11233364E+03 E0= -.11233558E+03 d E =-.112124E-03 mag= 2.0000
curvature: -1.54 expect dE=-0.974E-03 dE for cont linesearch -0.287E-04
ZBRENT: increasing intervall
opt : 0.4182 next Energy= -112.333697 (dE=-0.165E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333558147E+03 0.83910E-04 -0.72156E-02 240 0.999E-01 0.576E-02
DAV: 2 -0.112333677177E+03 -0.11903E-03 -0.15761E-03 256 0.126E-01 0.309E-02
DAV: 3 -0.112333675604E+03 0.15724E-05 -0.33320E-05 256 0.227E-02
215 F= -.11233368E+03 E0= -.11233561E+03 d E =-.143919E-03 mag= 2.0000
curvature: -2.85 expect dE=-0.217E-02 dE for cont linesearch -0.452E-05
trial: gam= 0.49063 g(F)= 0.762E-03 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.117E+00)
search vector abs. value= 0.325E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333745586E+03 -0.68409E-04 -0.44031E-03 256 0.256E-01 0.173E-02
DAV: 2 -0.112333755517E+03 -0.99313E-05 -0.85765E-05 256 0.315E-02
216 F= -.11233376E+03 E0= -.11233569E+03 d E =-.799131E-04 mag= 2.0000
trial-energy change: -0.000080 1 .order -0.000070 -0.000082 -0.000058
step: 0.4061(harm= 0.4061) dis= 0.00231 next Energy= -112.333817 (dE=-0.142E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333777902E+03 -0.32315E-04 -0.27920E-02 256 0.647E-01 0.406E-02
DAV: 2 -0.112333814747E+03 -0.36846E-04 -0.61849E-04 248 0.832E-02 0.241E-02
DAV: 3 -0.112333807411E+03 0.73366E-05 -0.15299E-05 216 0.164E-02
217 F= -.11233381E+03 E0= -.11233574E+03 d E =-.131806E-03 mag= 2.0000
curvature: -0.94 expect dE=-0.779E-03 dE for cont linesearch -0.126E-06
trial: gam= 1.04134 g(F)= 0.825E-03 g(S)= 0.000E+00 ort =-0.208E-04 (trialstep = 0.132E+00)
search vector abs. value= 0.430E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333885125E+03 -0.70378E-04 -0.74553E-03 240 0.337E-01 0.217E-02
DAV: 2 -0.112333908755E+03 -0.23630E-04 -0.16368E-04 240 0.434E-02 0.119E-02
DAV: 3 -0.112333911367E+03 -0.26115E-05 -0.55565E-06 200 0.935E-03
218 F= -.11233391E+03 E0= -.11233584E+03 d E =-.103956E-03 mag= 2.0000
trial-energy change: -0.000104 1 .order -0.000085 -0.000106 -0.000065
step: 0.3373(harm= 0.3373) dis= 0.00219 next Energy= -112.333943 (dE=-0.135E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112333931717E+03 -0.22961E-04 -0.18345E-02 248 0.529E-01 0.319E-02
DAV: 2 -0.112333965323E+03 -0.33606E-04 -0.41335E-04 256 0.686E-02 0.188E-02
DAV: 3 -0.112333955881E+03 0.94421E-05 -0.11519E-05 200 0.141E-02
219 F= -.11233396E+03 E0= -.11233589E+03 d E =-.148470E-03 mag= 2.0000
curvature: -0.90 expect dE=-0.359E-03 dE for cont linesearch -0.615E-07
trial: gam= 0.46379 g(F)= 0.397E-03 g(S)= 0.000E+00 ort =-0.171E-04 (trialstep = 0.173E+00)
search vector abs. value= 0.131E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112334003512E+03 -0.38189E-04 -0.37715E-03 256 0.237E-01 0.152E-02
DAV: 2 -0.112334016797E+03 -0.13285E-04 -0.79963E-05 256 0.304E-02 0.884E-03
DAV: 3 -0.112334016048E+03 0.74883E-06 -0.21943E-06 216 0.621E-03
220 F= -.11233402E+03 E0= -.11233595E+03 d E =-.601675E-04 mag= 2.0000
trial-energy change: -0.000060 1 .order -0.000056 -0.000067 -0.000045
step: 0.5239(harm= 0.5239) dis= 0.00180 next Energy= -112.334058 (dE=-0.102E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112334035198E+03 -0.18400E-04 -0.15796E-02 228 0.485E-01 0.288E-02
DAV: 2 -0.112334067061E+03 -0.31864E-04 -0.36034E-04 236 0.648E-02 0.169E-02
DAV: 3 -0.112334062372E+03 0.46897E-05 -0.94365E-06 200 0.136E-02
221 F= -.11233406E+03 E0= -.11233600E+03 d E =-.106491E-03 mag= 2.0000
curvature: -0.88 expect dE=-0.242E-03 dE for cont linesearch -0.535E-08
trial: gam= 0.64461 g(F)= 0.275E-03 g(S)= 0.000E+00 ort =-0.282E-05 (trialstep = 0.243E+00)
search vector abs. value= 0.814E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112334089762E+03 -0.22701E-04 -0.48255E-03 232 0.275E-01 0.189E-02
DAV: 2 -0.112334098604E+03 -0.88412E-05 -0.11600E-04 224 0.358E-02 0.115E-02
DAV: 3 -0.112334096709E+03 0.18942E-05 -0.53244E-06 208 0.789E-03
222 F= -.11233410E+03 E0= -.11233603E+03 d E =-.343375E-04 mag= 2.0000
trial-energy change: -0.000034 1 .order -0.000035 -0.000066 -0.000004
step: 0.2575(harm= 0.2575) dis= 0.00068 next Energy= -112.334098 (dE=-0.352E-04)
reached required accuracy - stopping structural energy minimisation