Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR O SiC H
POSCAR found : 4 types and 22 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.524444659546E+03 0.52444E+03 -0.21526E+04 880 0.836E+02
DAV: 2 -0.127555710443E+01 -0.52572E+03 -0.50868E+03 1192 0.219E+02
DAV: 3 -0.125472329761E+03 -0.12420E+03 -0.12330E+03 896 0.116E+02
DAV: 4 -0.130228734036E+03 -0.47564E+01 -0.47249E+01 976 0.262E+01
DAV: 5 -0.130336788667E+03 -0.10805E+00 -0.10784E+00 1056 0.362E+00 0.210E+01
DAV: 6 -0.119106010731E+03 0.11231E+02 -0.42444E+01 952 0.252E+01 0.104E+01
DAV: 7 -0.118365746117E+03 0.74026E+00 -0.21636E+00 1024 0.757E+00 0.533E+00
DAV: 8 -0.118020770910E+03 0.34498E+00 -0.83239E-01 1024 0.457E+00 0.182E+00
DAV: 9 -0.117944357095E+03 0.76414E-01 -0.10404E-01 1048 0.164E+00 0.586E-01
DAV: 10 -0.117932441085E+03 0.11916E-01 -0.23576E-02 1000 0.697E-01 0.315E-01
DAV: 11 -0.117935017114E+03 -0.25760E-02 -0.16367E-02 936 0.760E-01 0.216E-01
DAV: 12 -0.117937385569E+03 -0.23685E-02 -0.47834E-03 1112 0.411E-01 0.122E-01
DAV: 13 -0.117942108124E+03 -0.47226E-02 -0.27958E-03 880 0.224E-01 0.943E-02
DAV: 14 -0.117945304608E+03 -0.31965E-02 -0.70566E-04 1096 0.161E-01 0.600E-02
DAV: 15 -0.117948930104E+03 -0.36255E-02 -0.69516E-04 928 0.978E-02 0.305E-02
DAV: 16 -0.117950143855E+03 -0.12138E-02 -0.20392E-04 968 0.696E-02 0.235E-02
DAV: 17 -0.117951848596E+03 -0.17047E-02 -0.19806E-04 952 0.480E-02 0.133E-02
DAV: 18 -0.117952270529E+03 -0.42193E-03 -0.51750E-05 896 0.287E-02 0.600E-03
DAV: 19 -0.117952525261E+03 -0.25473E-03 -0.36963E-05 848 0.177E-02 0.414E-03
DAV: 20 -0.117952608818E+03 -0.83557E-04 -0.11461E-05 704 0.930E-03 0.220E-03
DAV: 21 -0.117952628023E+03 -0.19205E-04 -0.37535E-06 680 0.610E-03 0.822E-04
DAV: 22 -0.117952634745E+03 -0.67224E-05 -0.13204E-06 688 0.336E-03
1 F= -.11838527E+03 E0= -.11836686E+03 d E =-.118385E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.532E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.532E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116274754410E+03 0.16779E+01 -0.10736E+03 768 0.163E+02 0.108E+01
DAV: 2 -0.120377116216E+03 -0.41024E+01 -0.43378E+01 944 0.284E+01 0.594E+00
DAV: 3 -0.119866846878E+03 0.51027E+00 -0.13218E+00 1016 0.576E+00 0.307E+00
DAV: 4 -0.119731313281E+03 0.13553E+00 -0.56722E-01 1000 0.380E+00 0.104E+00
DAV: 5 -0.119729093569E+03 0.22197E-02 -0.75450E-02 944 0.133E+00 0.477E-01
DAV: 6 -0.119728943661E+03 0.14991E-03 -0.16754E-02 968 0.606E-01 0.149E-01
DAV: 7 -0.119729519050E+03 -0.57539E-03 -0.16585E-03 912 0.200E-01 0.107E-01
DAV: 8 -0.119730164607E+03 -0.64556E-03 -0.38195E-04 896 0.114E-01 0.501E-02
DAV: 9 -0.119730642367E+03 -0.47776E-03 -0.43681E-04 936 0.110E-01 0.252E-02
DAV: 10 -0.119731204248E+03 -0.56188E-03 -0.85500E-05 880 0.432E-02 0.244E-02
DAV: 11 -0.119731640558E+03 -0.43631E-03 -0.77494E-05 840 0.357E-02 0.122E-02
DAV: 12 -0.119731837161E+03 -0.19660E-03 -0.37392E-05 816 0.252E-02 0.629E-03
DAV: 13 -0.119731937151E+03 -0.99990E-04 -0.94380E-06 648 0.121E-02 0.331E-03
DAV: 14 -0.119732018247E+03 -0.81096E-04 -0.10876E-05 624 0.922E-03 0.238E-03
DAV: 15 -0.119732047607E+03 -0.29360E-04 -0.37309E-06 640 0.601E-03 0.136E-03
DAV: 16 -0.119732056648E+03 -0.90413E-05 -0.12620E-06 648 0.350E-03
2 F= -.12018737E+03 E0= -.12016872E+03 d E =-.180211E+01
trial-energy change: -1.802106 1 .order -1.226212 -5.318551 2.866127
step: 0.7325(harm= 0.6498) dis= 0.09311 next Energy= -120.559651 (dE=-0.217E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.120000106699E+03 -0.26806E+00 -0.79173E+01 768 0.442E+01 0.292E+00
DAV: 2 -0.120128436388E+03 -0.12833E+00 -0.23749E+00 1016 0.669E+00 0.116E+00
DAV: 3 -0.120107899805E+03 0.20537E-01 -0.66690E-02 976 0.134E+00 0.620E-01
DAV: 4 -0.120102544406E+03 0.53554E-02 -0.31507E-02 992 0.880E-01 0.191E-01
DAV: 5 -0.120103243967E+03 -0.69956E-03 -0.64569E-03 960 0.388E-01 0.137E-01
DAV: 6 -0.120103363721E+03 -0.11975E-03 -0.23767E-04 936 0.777E-02 0.912E-02
DAV: 7 -0.120103664017E+03 -0.30030E-03 -0.32038E-04 888 0.873E-02 0.250E-02
DAV: 8 -0.120103793049E+03 -0.12903E-03 -0.65801E-05 960 0.413E-02 0.143E-02
DAV: 9 -0.120103904998E+03 -0.11195E-03 -0.31968E-05 896 0.258E-02 0.670E-03
DAV: 10 -0.120104046325E+03 -0.14133E-03 -0.18237E-05 792 0.168E-02 0.595E-03
DAV: 11 -0.120104120915E+03 -0.74589E-04 -0.10470E-05 704 0.113E-02 0.258E-03
DAV: 12 -0.120104156875E+03 -0.35960E-04 -0.62316E-06 672 0.824E-03 0.142E-03
DAV: 13 -0.120104172285E+03 -0.15410E-04 -0.22293E-06 696 0.485E-03 0.148E-03
DAV: 14 -0.120104185130E+03 -0.12845E-04 -0.19987E-06 632 0.557E-03 0.797E-04
DAV: 15 -0.120104190234E+03 -0.51033E-05 -0.10436E-06 672 0.335E-03
3 F= -.12055563E+03 E0= -.12053702E+03 d E =-.217036E+01
curvature: -0.31 expect dE=-0.230E+01 dE for cont linesearch -0.256E-04
trial: gam= 1.40495 g(F)= 0.749E+01 g(S)= 0.000E+00 ort = 0.211E-01 (trialstep = 0.279E+00)
search vector abs. value= 0.181E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.120476496849E+03 -0.37231E+00 -0.36237E+02 768 0.945E+01 0.833E+00
DAV: 2 -0.121413637752E+03 -0.93714E+00 -0.10897E+01 984 0.147E+01 0.272E+00
DAV: 3 -0.121265083572E+03 0.14855E+00 -0.31023E-01 1008 0.310E+00 0.146E+00
DAV: 4 -0.121224147892E+03 0.40936E-01 -0.20622E-01 960 0.231E+00 0.424E-01
DAV: 5 -0.121226726272E+03 -0.25784E-02 -0.35232E-02 944 0.903E-01 0.245E-01
DAV: 6 -0.121226977263E+03 -0.25099E-03 -0.33380E-03 920 0.266E-01 0.143E-01
DAV: 7 -0.121227261499E+03 -0.28424E-03 -0.38431E-04 904 0.112E-01 0.815E-02
DAV: 8 -0.121227699001E+03 -0.43750E-03 -0.22788E-04 912 0.811E-02 0.274E-02
DAV: 9 -0.121228145285E+03 -0.44628E-03 -0.21912E-04 920 0.823E-02 0.249E-02
DAV: 10 -0.121228510392E+03 -0.36511E-03 -0.57191E-05 888 0.379E-02 0.209E-02
DAV: 11 -0.121228726279E+03 -0.21589E-03 -0.49400E-05 856 0.303E-02 0.920E-03
DAV: 12 -0.121228825055E+03 -0.98776E-04 -0.10060E-05 664 0.139E-02 0.366E-03
DAV: 13 -0.121228916415E+03 -0.91360E-04 -0.66856E-06 584 0.810E-03 0.217E-03
DAV: 14 -0.121228958205E+03 -0.41790E-04 -0.41062E-06 648 0.517E-03 0.289E-03
DAV: 15 -0.121228970834E+03 -0.12629E-04 -0.18825E-06 632 0.471E-03 0.962E-04
DAV: 16 -0.121228972546E+03 -0.17116E-05 -0.49439E-07 688 0.255E-03
4 F= -.12168812E+03 E0= -.12166944E+03 d E =-.113249E+01
trial-energy change: -1.132487 1 .order -1.055053 -2.098024 -0.012082
step: 0.2802(harm= 0.2805) dis= 0.08923 next Energy= -121.688145 (dE=-0.113E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121228995008E+03 -0.24174E-04 -0.82606E-03 848 0.450E-01 0.398E-02
DAV: 2 -0.121229009622E+03 -0.14614E-04 -0.18819E-04 944 0.631E-02 0.106E-02
DAV: 3 -0.121229006942E+03 0.26808E-05 -0.48363E-06 688 0.134E-02
5 F= -.12168815E+03 E0= -.12166947E+03 d E =-.113252E+01
curvature: -0.33 expect dE=-0.314E+00 dE for cont linesearch -0.277E-06
trial: gam= 0.06746 g(F)= 0.966E+00 g(S)= 0.000E+00 ort = 0.392E-02 (trialstep = 0.279E+00)
search vector abs. value= 0.105E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121402453485E+03 -0.17344E+00 -0.11349E+01 768 0.167E+01 0.114E+00
DAV: 2 -0.121429525934E+03 -0.27072E-01 -0.32014E-01 968 0.251E+00 0.511E-01
DAV: 3 -0.121425349698E+03 0.41762E-02 -0.68473E-03 920 0.477E-01 0.286E-01
DAV: 4 -0.121423406205E+03 0.19435E-02 -0.58623E-03 936 0.442E-01 0.680E-02
DAV: 5 -0.121423394292E+03 0.11913E-04 -0.16385E-03 960 0.216E-01 0.526E-02
DAV: 6 -0.121423400704E+03 -0.64120E-05 -0.14424E-04 904 0.615E-02 0.289E-02
DAV: 7 -0.121423496036E+03 -0.95331E-04 -0.62501E-05 872 0.436E-02 0.123E-02
DAV: 8 -0.121423619384E+03 -0.12335E-03 -0.54555E-05 904 0.461E-02 0.102E-02
DAV: 9 -0.121423771951E+03 -0.15257E-03 -0.34254E-05 856 0.277E-02 0.855E-03
DAV: 10 -0.121423853032E+03 -0.81080E-04 -0.11462E-05 656 0.168E-02 0.538E-03
DAV: 11 -0.121423932587E+03 -0.79555E-04 -0.14560E-05 656 0.144E-02 0.392E-03
DAV: 12 -0.121423951274E+03 -0.18687E-04 -0.33196E-06 704 0.116E-02 0.201E-03
DAV: 13 -0.121423975410E+03 -0.24137E-04 -0.46226E-06 592 0.948E-03 0.362E-03
DAV: 14 -0.121423985366E+03 -0.99550E-05 -0.15197E-06 632 0.681E-03
6 F= -.12188253E+03 E0= -.12186384E+03 d E =-.194387E+00
trial-energy change: -0.194387 1 .order -0.194347 -0.269826 -0.118868
step: 0.4990(harm= 0.4990) dis= 0.03752 next Energy= -121.929293 (dE=-0.241E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121458411851E+03 -0.34436E-01 -0.70281E+00 768 0.131E+01 0.892E-01
DAV: 2 -0.121475248562E+03 -0.16837E-01 -0.19874E-01 984 0.198E+00 0.401E-01
DAV: 3 -0.121472631598E+03 0.26170E-02 -0.43583E-03 920 0.385E-01 0.224E-01
DAV: 4 -0.121471378916E+03 0.12527E-02 -0.38092E-03 896 0.349E-01 0.558E-02
DAV: 5 -0.121471346221E+03 0.32695E-04 -0.10402E-03 1024 0.179E-01 0.417E-02
DAV: 6 -0.121471348480E+03 -0.22598E-05 -0.98917E-05 920 0.497E-02
7 F= -.12192938E+03 E0= -.12191067E+03 d E =-.241235E+00
curvature: -0.27 expect dE=-0.123E+00 dE for cont linesearch -0.560E-05
trial: gam= 0.47049 g(F)= 0.455E+00 g(S)= 0.000E+00 ort = 0.466E-02 (trialstep = 0.323E+00)
search vector abs. value= 0.692E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121561519176E+03 -0.90173E-01 -0.87276E+00 768 0.146E+01 0.848E-01
DAV: 2 -0.121576253358E+03 -0.14734E-01 -0.21754E-01 960 0.216E+00 0.388E-01
DAV: 3 -0.121574304810E+03 0.19485E-02 -0.85747E-03 960 0.505E-01 0.233E-01
DAV: 4 -0.121573596309E+03 0.70850E-03 -0.31112E-03 920 0.318E-01 0.861E-02
DAV: 5 -0.121573582164E+03 0.14145E-04 -0.71169E-04 976 0.163E-01 0.472E-02
DAV: 6 -0.121573660604E+03 -0.78440E-04 -0.43677E-04 888 0.117E-01 0.322E-02
DAV: 7 -0.121573747873E+03 -0.87269E-04 -0.54030E-05 880 0.437E-02 0.154E-02
DAV: 8 -0.121573883444E+03 -0.13557E-03 -0.58639E-05 848 0.397E-02 0.942E-03
DAV: 9 -0.121574004403E+03 -0.12096E-03 -0.20235E-05 728 0.277E-02 0.772E-03
DAV: 10 -0.121574084729E+03 -0.80326E-04 -0.19566E-05 744 0.214E-02 0.552E-03
DAV: 11 -0.121574126711E+03 -0.41982E-04 -0.46614E-06 656 0.108E-02 0.225E-03
DAV: 12 -0.121574152363E+03 -0.25651E-04 -0.55776E-06 616 0.101E-02 0.264E-03
DAV: 13 -0.121574166800E+03 -0.14438E-04 -0.14688E-06 656 0.483E-03 0.149E-03
DAV: 14 -0.121574175589E+03 -0.87888E-05 -0.15478E-06 584 0.469E-03
8 F= -.12203256E+03 E0= -.12201383E+03 d E =-.103176E+00
trial-energy change: -0.103176 1 .order -0.102946 -0.147705 -0.058187
step: 0.5331(harm= 0.5331) dis= 0.03645 next Energy= -122.051239 (dE=-0.122E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121587977283E+03 -0.13810E-01 -0.36883E+00 768 0.953E+00 0.557E-01
DAV: 2 -0.121594133358E+03 -0.61561E-02 -0.91197E-02 880 0.139E+00 0.252E-01
DAV: 3 -0.121593317677E+03 0.81568E-03 -0.37119E-03 952 0.333E-01 0.150E-01
DAV: 4 -0.121592981075E+03 0.33660E-03 -0.13169E-03 912 0.206E-01 0.562E-02
DAV: 5 -0.121592937867E+03 0.43207E-04 -0.29050E-04 1000 0.105E-01 0.299E-02
DAV: 6 -0.121592948956E+03 -0.11089E-04 -0.17380E-04 880 0.742E-02 0.207E-02
DAV: 7 -0.121592971036E+03 -0.22080E-04 -0.19241E-05 688 0.271E-02 0.999E-03
DAV: 8 -0.121593013689E+03 -0.42653E-04 -0.30053E-05 720 0.274E-02 0.674E-03
DAV: 9 -0.121593054626E+03 -0.40937E-04 -0.96047E-06 600 0.222E-02 0.460E-03
DAV: 10 -0.121593073568E+03 -0.18942E-04 -0.63896E-06 688 0.126E-02 0.366E-03
DAV: 11 -0.121593095771E+03 -0.22203E-04 -0.32524E-06 568 0.838E-03 0.189E-03
DAV: 12 -0.121593108088E+03 -0.12317E-04 -0.18051E-06 640 0.592E-03 0.105E-03
DAV: 13 -0.121593116474E+03 -0.83861E-05 -0.14303E-06 616 0.521E-03
9 F= -.12205170E+03 E0= -.12203297E+03 d E =-.122318E+00
curvature: -0.40 expect dE=-0.184E+00 dE for cont linesearch -0.432E-05
trial: gam= 0.93807 g(F)= 0.456E+00 g(S)= 0.000E+00 ort = 0.272E-02 (trialstep = 0.236E+00)
search vector abs. value= 0.107E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121675299604E+03 -0.82192E-01 -0.57196E+00 768 0.121E+01 0.675E-01
DAV: 2 -0.121685643419E+03 -0.10344E-01 -0.13643E-01 984 0.170E+00 0.337E-01
DAV: 3 -0.121684427272E+03 0.12161E-02 -0.38129E-03 928 0.362E-01 0.199E-01
DAV: 4 -0.121684298978E+03 0.12829E-03 -0.40869E-03 872 0.329E-01 0.757E-02
DAV: 5 -0.121684255391E+03 0.43587E-04 -0.58838E-04 1048 0.146E-01 0.432E-02
DAV: 6 -0.121684267628E+03 -0.12236E-04 -0.24795E-04 896 0.838E-02 0.185E-02
DAV: 7 -0.121684275902E+03 -0.82745E-05 -0.25759E-05 712 0.293E-02
10 F= -.12214353E+03 E0= -.12212479E+03 d E =-.918333E-01
trial-energy change: -0.091833 1 .order -0.091867 -0.108233 -0.075502
step: 0.7806(harm= 0.7806) dis= 0.06154 next Energy= -122.230648 (dE=-0.179E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121718387931E+03 -0.34120E-01 -0.30426E+01 768 0.279E+01 0.161E+00
DAV: 2 -0.121775839494E+03 -0.57452E-01 -0.75349E-01 984 0.400E+00 0.794E-01
DAV: 3 -0.121768896489E+03 0.69430E-02 -0.22101E-02 976 0.862E-01 0.473E-01
DAV: 4 -0.121768021598E+03 0.87489E-03 -0.23626E-02 928 0.797E-01 0.181E-01
DAV: 5 -0.121767822926E+03 0.19867E-03 -0.33106E-03 1112 0.352E-01 0.106E-01
DAV: 6 -0.121767912426E+03 -0.89500E-04 -0.13616E-03 912 0.203E-01 0.418E-02
DAV: 7 -0.121767976134E+03 -0.63708E-04 -0.17610E-04 912 0.684E-02 0.262E-02
DAV: 8 -0.121768065827E+03 -0.89692E-04 -0.64495E-05 872 0.413E-02 0.101E-02
DAV: 9 -0.121768162961E+03 -0.97134E-04 -0.12862E-05 656 0.254E-02 0.673E-03
DAV: 10 -0.121768252107E+03 -0.89146E-04 -0.21356E-05 680 0.258E-02 0.555E-03
DAV: 11 -0.121768330435E+03 -0.78328E-04 -0.13114E-05 616 0.185E-02 0.445E-03
DAV: 12 -0.121768358564E+03 -0.28129E-04 -0.45596E-06 672 0.962E-03 0.331E-03
DAV: 13 -0.121768378906E+03 -0.20342E-04 -0.49179E-06 568 0.120E-02 0.179E-03
DAV: 14 -0.121768390425E+03 -0.11519E-04 -0.20170E-06 640 0.566E-03 0.233E-03
DAV: 15 -0.121768393826E+03 -0.34011E-05 -0.54812E-07 640 0.376E-03
11 F= -.12222935E+03 E0= -.12221060E+03 d E =-.177652E+00
curvature: -0.91 expect dE=-0.325E+00 dE for cont linesearch -0.613E-04
trial: gam= 0.74129 g(F)= 0.357E+00 g(S)= 0.000E+00 ort =-0.849E-02 (trialstep = 0.345E+00)
search vector abs. value= 0.932E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121819886229E+03 -0.51496E-01 -0.11005E+01 768 0.164E+01 0.882E-01
DAV: 2 -0.121840451340E+03 -0.20565E-01 -0.25936E-01 920 0.227E+00 0.447E-01
DAV: 3 -0.121837675644E+03 0.27757E-02 -0.64534E-03 976 0.444E-01 0.274E-01
DAV: 4 -0.121836954236E+03 0.72141E-03 -0.94873E-03 888 0.536E-01 0.104E-01
DAV: 5 -0.121836898073E+03 0.56163E-04 -0.16083E-03 952 0.215E-01 0.798E-02
DAV: 6 -0.121836881326E+03 0.16747E-04 -0.81301E-04 904 0.141E-01 0.278E-02
DAV: 7 -0.121836924345E+03 -0.43019E-04 -0.94382E-05 920 0.507E-02 0.202E-02
DAV: 8 -0.121836972516E+03 -0.48171E-04 -0.37865E-05 792 0.386E-02 0.911E-03
DAV: 9 -0.121837055272E+03 -0.82755E-04 -0.18620E-05 688 0.228E-02 0.713E-03
DAV: 10 -0.121837095640E+03 -0.40368E-04 -0.66413E-06 656 0.133E-02 0.484E-03
DAV: 11 -0.121837157243E+03 -0.61603E-04 -0.23550E-05 712 0.224E-02 0.769E-03
DAV: 12 -0.121837169357E+03 -0.12114E-04 -0.28321E-06 696 0.989E-03 0.517E-03
DAV: 13 -0.121837178749E+03 -0.93925E-05 -0.63781E-06 600 0.126E-02
12 F= -.12229947E+03 E0= -.12228072E+03 d E =-.701207E-01
trial-energy change: -0.070121 1 .order -0.069784 -0.121012 -0.018557
step: 0.4060(harm= 0.4075) dis= 0.02761 next Energy= -122.301116 (dE=-0.718E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121838074598E+03 -0.90524E-03 -0.34533E-01 768 0.291E+00 0.157E-01
DAV: 2 -0.121838687960E+03 -0.61336E-03 -0.78754E-03 936 0.397E-01 0.774E-02
DAV: 3 -0.121838606580E+03 0.81380E-04 -0.18545E-04 896 0.753E-02 0.475E-02
DAV: 4 -0.121838582576E+03 0.24004E-04 -0.27261E-04 872 0.916E-02 0.171E-02
DAV: 5 -0.121838581995E+03 0.58059E-06 -0.47488E-05 952 0.364E-02
13 F= -.12230112E+03 E0= -.12228236E+03 d E =-.717649E-01
curvature: -0.54 expect dE=-0.743E-01 dE for cont linesearch -0.154E-08
trial: gam= 0.37189 g(F)= 0.137E+00 g(S)= 0.000E+00 ort =-0.515E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.266E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121862306648E+03 -0.23724E-01 -0.51544E+00 768 0.113E+01 0.597E-01
DAV: 2 -0.121871847116E+03 -0.95405E-02 -0.12205E-01 952 0.156E+00 0.273E-01
DAV: 3 -0.121870969244E+03 0.87787E-03 -0.34660E-03 928 0.302E-01 0.160E-01
DAV: 4 -0.121870670932E+03 0.29831E-03 -0.14253E-03 880 0.232E-01 0.530E-02
DAV: 5 -0.121870701214E+03 -0.30281E-04 -0.45335E-04 920 0.101E-01 0.321E-02
DAV: 6 -0.121870705630E+03 -0.44158E-05 -0.75500E-05 920 0.455E-02
14 F= -.12233479E+03 E0= -.12231604E+03 d E =-.336768E-01
trial-energy change: -0.033677 1 .order -0.033920 -0.049050 -0.018790
step: 0.5985(harm= 0.5790) dis= 0.02892 next Energy= -122.341066 (dE=-0.399E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121871471792E+03 -0.77058E-03 -0.23536E+00 768 0.765E+00 0.404E-01
DAV: 2 -0.121875835940E+03 -0.43641E-02 -0.55813E-02 984 0.106E+00 0.183E-01
DAV: 3 -0.121875421412E+03 0.41453E-03 -0.15557E-03 960 0.204E-01 0.107E-01
DAV: 4 -0.121875288741E+03 0.13267E-03 -0.64440E-04 920 0.156E-01 0.356E-02
DAV: 5 -0.121875313446E+03 -0.24706E-04 -0.20338E-04 928 0.687E-02 0.212E-02
DAV: 6 -0.121875328248E+03 -0.14802E-04 -0.33919E-05 896 0.305E-02 0.106E-02
DAV: 7 -0.121875355555E+03 -0.27307E-04 -0.64486E-06 600 0.197E-02 0.377E-03
DAV: 8 -0.121875382043E+03 -0.26488E-04 -0.78132E-06 656 0.163E-02 0.347E-03
DAV: 9 -0.121875413560E+03 -0.31517E-04 -0.49733E-06 568 0.147E-02 0.209E-03
DAV: 10 -0.121875423986E+03 -0.10426E-04 -0.20832E-06 688 0.680E-03 0.222E-03
DAV: 11 -0.121875431482E+03 -0.74959E-05 -0.13418E-06 600 0.586E-03
15 F= -.12234055E+03 E0= -.12232180E+03 d E =-.394343E-01
curvature: -0.56 expect dE=-0.460E-01 dE for cont linesearch -0.525E-04
trial: gam= 0.65728 g(F)= 0.825E-01 g(S)= 0.000E+00 ort =-0.501E-02 (trialstep = 0.405E+00)
search vector abs. value= 0.191E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121890447606E+03 -0.15024E-01 -0.38104E+00 768 0.985E+00 0.435E-01
DAV: 2 -0.121897222388E+03 -0.67748E-02 -0.85996E-02 968 0.134E+00 0.233E-01
DAV: 3 -0.121896650715E+03 0.57167E-03 -0.23018E-03 928 0.268E-01 0.143E-01
DAV: 4 -0.121896541117E+03 0.10960E-03 -0.14018E-03 856 0.214E-01 0.514E-02
DAV: 5 -0.121896562484E+03 -0.21366E-04 -0.29210E-04 936 0.899E-02 0.284E-02
DAV: 6 -0.121896566315E+03 -0.38314E-05 -0.10209E-04 920 0.532E-02 0.147E-02
DAV: 7 -0.121896570236E+03 -0.39210E-05 -0.95494E-06 632 0.203E-02
16 F= -.12236316E+03 E0= -.12234441E+03 d E =-.226061E-01
trial-energy change: -0.022606 1 .order -0.022658 -0.032123 -0.013192
step: 0.6880(harm= 0.6880) dis= 0.01766 next Energy= -122.367804 (dE=-0.273E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121897359497E+03 -0.79318E-03 -0.18515E+00 768 0.687E+00 0.303E-01
DAV: 2 -0.121900602926E+03 -0.32434E-02 -0.41539E-02 984 0.932E-01 0.161E-01
DAV: 3 -0.121900326842E+03 0.27608E-03 -0.11461E-03 952 0.188E-01 0.988E-02
DAV: 4 -0.121900276487E+03 0.50355E-04 -0.64535E-04 936 0.146E-01 0.362E-02
DAV: 5 -0.121900293000E+03 -0.16513E-04 -0.13956E-04 936 0.621E-02 0.197E-02
DAV: 6 -0.121900301157E+03 -0.81568E-05 -0.49025E-05 904 0.373E-02
17 F= -.12236789E+03 E0= -.12234914E+03 d E =-.273358E-01
curvature: -0.83 expect dE=-0.731E-01 dE for cont linesearch -0.263E-05
trial: gam= 0.96782 g(F)= 0.882E-01 g(S)= 0.000E+00 ort = 0.778E-03 (trialstep = 0.328E+00)
search vector abs. value= 0.269E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121915610972E+03 -0.15318E-01 -0.28217E+00 768 0.841E+00 0.373E-01
DAV: 2 -0.121920802244E+03 -0.51913E-02 -0.64147E-02 968 0.115E+00 0.214E-01
DAV: 3 -0.121920329118E+03 0.47313E-03 -0.13240E-03 912 0.215E-01 0.134E-01
DAV: 4 -0.121920276290E+03 0.52828E-04 -0.17293E-03 872 0.228E-01 0.475E-02
DAV: 5 -0.121920273072E+03 0.32183E-05 -0.28874E-04 1008 0.101E-01 0.294E-02
DAV: 6 -0.121920289859E+03 -0.16787E-04 -0.13213E-04 864 0.621E-02 0.130E-02
DAV: 7 -0.121920299377E+03 -0.95181E-05 -0.14802E-05 728 0.213E-02
18 F= -.12238846E+03 E0= -.12236971E+03 d E =-.205781E-01
trial-energy change: -0.020578 1 .order -0.020554 -0.029210 -0.011898
step: 0.5543(harm= 0.5543) dis= 0.02044 next Energy= -122.392529 (dE=-0.246E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121921805258E+03 -0.15154E-02 -0.13345E+00 768 0.579E+00 0.258E-01
DAV: 2 -0.121924233080E+03 -0.24278E-02 -0.30362E-02 968 0.795E-01 0.147E-01
DAV: 3 -0.121924011725E+03 0.22136E-03 -0.64962E-04 960 0.150E-01 0.921E-02
DAV: 4 -0.121923989455E+03 0.22270E-04 -0.81593E-04 904 0.158E-01 0.330E-02
DAV: 5 -0.121923990695E+03 -0.12401E-05 -0.13285E-04 984 0.697E-02 0.210E-02
DAV: 6 -0.121924002992E+03 -0.12297E-04 -0.69412E-05 872 0.464E-02 0.931E-03
DAV: 7 -0.121924010331E+03 -0.73383E-05 -0.85537E-06 672 0.160E-02
19 F= -.12239255E+03 E0= -.12237380E+03 d E =-.246663E-01
curvature: -0.84 expect dE=-0.537E-01 dE for cont linesearch -0.650E-06
trial: gam= 0.78048 g(F)= 0.642E-01 g(S)= 0.000E+00 ort =-0.457E-03 (trialstep = 0.374E+00)
search vector abs. value= 0.227E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121938647853E+03 -0.14645E-01 -0.30699E+00 768 0.860E+00 0.361E-01
DAV: 2 -0.121943578847E+03 -0.49310E-02 -0.60478E-02 976 0.111E+00 0.196E-01
DAV: 3 -0.121943201825E+03 0.37702E-03 -0.13467E-03 896 0.196E-01 0.116E-01
DAV: 4 -0.121943141684E+03 0.60141E-04 -0.93319E-04 856 0.173E-01 0.354E-02
DAV: 5 -0.121943147616E+03 -0.59316E-05 -0.17977E-04 936 0.737E-02 0.218E-02
DAV: 6 -0.121943151852E+03 -0.42361E-05 -0.63382E-05 912 0.401E-02
20 F= -.12241130E+03 E0= -.12239254E+03 d E =-.187432E-01
trial-energy change: -0.018743 1 .order -0.018668 -0.023860 -0.013477
step: 0.8168(harm= 0.8587) dis= 0.02825 next Energy= -122.419412 (dE=-0.269E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121945680231E+03 -0.25326E-02 -0.43269E+00 768 0.102E+01 0.432E-01
DAV: 2 -0.121952602807E+03 -0.69226E-02 -0.85512E-02 992 0.132E+00 0.233E-01
DAV: 3 -0.121952041351E+03 0.56146E-03 -0.19092E-03 944 0.233E-01 0.137E-01
DAV: 4 -0.121951934357E+03 0.10699E-03 -0.12655E-03 904 0.203E-01 0.413E-02
DAV: 5 -0.121951955482E+03 -0.21125E-04 -0.25362E-04 952 0.873E-02 0.253E-02
DAV: 6 -0.121951978407E+03 -0.22925E-04 -0.79626E-05 904 0.448E-02 0.141E-02
DAV: 7 -0.121952002669E+03 -0.24262E-04 -0.99658E-06 632 0.241E-02 0.710E-03
DAV: 8 -0.121952054567E+03 -0.51897E-04 -0.27739E-05 728 0.278E-02 0.803E-03
DAV: 9 -0.121952085240E+03 -0.30674E-04 -0.93580E-06 648 0.213E-02 0.352E-03
DAV: 10 -0.121952118182E+03 -0.32941E-04 -0.10732E-05 600 0.157E-02 0.563E-03
DAV: 11 -0.121952138760E+03 -0.20578E-04 -0.32193E-06 640 0.959E-03 0.359E-03
DAV: 12 -0.121952145721E+03 -0.69617E-05 -0.30167E-06 680 0.971E-03
21 F= -.12241981E+03 E0= -.12240105E+03 d E =-.272536E-01
curvature: -1.52 expect dE=-0.919E-01 dE for cont linesearch -0.158E-04
trial: gam= 0.90570 g(F)= 0.607E-01 g(S)= 0.000E+00 ort = 0.154E-02 (trialstep = 0.420E+00)
search vector abs. value= 0.250E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121964724288E+03 -0.12586E-01 -0.46178E+00 768 0.104E+01 0.459E-01
DAV: 2 -0.121972567006E+03 -0.78427E-02 -0.92956E-02 936 0.134E+00 0.230E-01
DAV: 3 -0.121972042144E+03 0.52486E-03 -0.17659E-03 880 0.235E-01 0.140E-01
DAV: 4 -0.121971968219E+03 0.73924E-04 -0.20642E-03 864 0.263E-01 0.470E-02
DAV: 5 -0.121971973927E+03 -0.57080E-05 -0.37943E-04 968 0.103E-01 0.387E-02
DAV: 6 -0.121971975610E+03 -0.16827E-05 -0.16604E-04 904 0.634E-02 0.156E-02
DAV: 7 -0.121971985050E+03 -0.94401E-05 -0.15250E-05 720 0.218E-02
22 F= -.12243925E+03 E0= -.12242050E+03 d E =-.194427E-01
trial-energy change: -0.019443 1 .order -0.019451 -0.026086 -0.012816
step: 0.8264(harm= 0.8264) dis= 0.03312 next Energy= -122.445447 (dE=-0.256E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121971652961E+03 0.32265E-03 -0.43144E+00 768 0.100E+01 0.447E-01
DAV: 2 -0.121978990301E+03 -0.73373E-02 -0.87443E-02 944 0.130E+00 0.222E-01
DAV: 3 -0.121978493370E+03 0.49693E-03 -0.16730E-03 960 0.229E-01 0.135E-01
DAV: 4 -0.121978427240E+03 0.66129E-04 -0.19051E-03 912 0.252E-01 0.452E-02
DAV: 5 -0.121978442135E+03 -0.14894E-04 -0.34962E-04 912 0.995E-02 0.368E-02
DAV: 6 -0.121978457524E+03 -0.15390E-04 -0.15900E-04 904 0.621E-02 0.154E-02
DAV: 7 -0.121978475549E+03 -0.18024E-04 -0.14850E-05 672 0.223E-02 0.927E-03
DAV: 8 -0.121978506854E+03 -0.31305E-04 -0.15996E-05 720 0.216E-02 0.455E-03
DAV: 9 -0.121978533392E+03 -0.26538E-04 -0.43036E-06 616 0.127E-02 0.297E-03
DAV: 10 -0.121978556759E+03 -0.23367E-04 -0.43436E-06 624 0.113E-02 0.333E-03
DAV: 11 -0.121978573731E+03 -0.16972E-04 -0.36730E-06 584 0.102E-02 0.327E-03
DAV: 12 -0.121978578932E+03 -0.52011E-05 -0.10893E-06 656 0.574E-03
23 F= -.12244543E+03 E0= -.12242668E+03 d E =-.256219E-01
curvature: -1.66 expect dE=-0.136E+00 dE for cont linesearch -0.205E-05
trial: gam= 1.37978 g(F)= 0.819E-01 g(S)= 0.000E+00 ort =-0.554E-03 (trialstep = 0.225E+00)
search vector abs. value= 0.556E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121987961155E+03 -0.93874E-02 -0.32923E+00 768 0.876E+00 0.383E-01
DAV: 2 -0.121993797515E+03 -0.58364E-02 -0.68399E-02 944 0.116E+00 0.187E-01
DAV: 3 -0.121993468744E+03 0.32877E-03 -0.11822E-03 904 0.191E-01 0.116E-01
DAV: 4 -0.121993443600E+03 0.25144E-04 -0.14373E-03 904 0.222E-01 0.391E-02
DAV: 5 -0.121993452751E+03 -0.91512E-05 -0.28452E-04 976 0.877E-02 0.319E-02
DAV: 6 -0.121993450183E+03 0.25684E-05 -0.11167E-04 920 0.520E-02 0.121E-02
DAV: 7 -0.121993455825E+03 -0.56422E-05 -0.99996E-06 696 0.164E-02
24 F= -.12246046E+03 E0= -.12244171E+03 d E =-.150344E-01
trial-energy change: -0.015034 1 .order -0.015067 -0.018285 -0.011848
step: 0.6402(harm= 0.6402) dis= 0.04283 next Energy= -122.471400 (dE=-0.260E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.121985317635E+03 0.81325E-02 -0.11169E+01 768 0.161E+01 0.708E-01
DAV: 2 -0.122005486860E+03 -0.20169E-01 -0.23397E-01 952 0.214E+00 0.346E-01
DAV: 3 -0.122004270236E+03 0.12166E-02 -0.40967E-03 960 0.353E-01 0.214E-01
DAV: 4 -0.122004104221E+03 0.16601E-03 -0.47438E-03 944 0.402E-01 0.705E-02
DAV: 5 -0.122004145701E+03 -0.41479E-04 -0.93531E-04 952 0.160E-01 0.558E-02
DAV: 6 -0.122004152203E+03 -0.65021E-05 -0.36011E-04 912 0.933E-02 0.224E-02
DAV: 7 -0.122004178411E+03 -0.26208E-04 -0.37012E-05 856 0.308E-02 0.119E-02
DAV: 8 -0.122004213949E+03 -0.35538E-04 -0.11578E-05 584 0.196E-02 0.395E-03
DAV: 9 -0.122004250701E+03 -0.36752E-04 -0.82386E-06 600 0.151E-02 0.399E-03
DAV: 10 -0.122004279338E+03 -0.28636E-04 -0.40544E-06 616 0.122E-02 0.315E-03
DAV: 11 -0.122004307764E+03 -0.28427E-04 -0.72359E-06 568 0.124E-02 0.377E-03
DAV: 12 -0.122004313146E+03 -0.53818E-05 -0.15036E-06 672 0.722E-03
25 F= -.12247149E+03 E0= -.12245273E+03 d E =-.260582E-01
curvature: -2.19 expect dE=-0.170E+00 dE for cont linesearch -0.562E-07
trial: gam= 0.88773 g(F)= 0.774E-01 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.516E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122012117725E+03 -0.78100E-02 -0.52292E+00 768 0.110E+01 0.496E-01
DAV: 2 -0.122020882541E+03 -0.87648E-02 -0.10659E-01 928 0.143E+00 0.254E-01
DAV: 3 -0.122020199787E+03 0.68275E-03 -0.21443E-03 936 0.269E-01 0.155E-01
DAV: 4 -0.122020071644E+03 0.12814E-03 -0.26212E-03 888 0.287E-01 0.536E-02
DAV: 5 -0.122020071479E+03 0.16500E-06 -0.51750E-04 984 0.122E-01 0.390E-02
DAV: 6 -0.122020071198E+03 0.28089E-06 -0.19983E-04 904 0.687E-02 0.167E-02
DAV: 7 -0.122020079310E+03 -0.81120E-05 -0.12960E-05 712 0.230E-02
26 F= -.12248763E+03 E0= -.12246888E+03 d E =-.161429E-01
trial-energy change: -0.016143 1 .order -0.016263 -0.023909 -0.008617
step: 0.4963(harm= 0.4821) dis= 0.02843 next Energy= -122.490229 (dE=-0.187E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122019374998E+03 0.69620E-03 -0.19475E+00 768 0.669E+00 0.302E-01
DAV: 2 -0.122022591478E+03 -0.32165E-02 -0.39549E-02 936 0.875E-01 0.153E-01
DAV: 3 -0.122022327379E+03 0.26410E-03 -0.79481E-04 952 0.163E-01 0.937E-02
DAV: 4 -0.122022283033E+03 0.44346E-04 -0.99463E-04 912 0.176E-01 0.332E-02
DAV: 5 -0.122022290636E+03 -0.76030E-05 -0.19377E-04 960 0.749E-02 0.248E-02
DAV: 6 -0.122022302827E+03 -0.12191E-04 -0.82946E-05 864 0.452E-02 0.105E-02
DAV: 7 -0.122022316984E+03 -0.14157E-04 -0.57976E-06 632 0.152E-02 0.674E-03
DAV: 8 -0.122022349212E+03 -0.32228E-04 -0.95880E-06 576 0.167E-02 0.329E-03
DAV: 9 -0.122022373268E+03 -0.24056E-04 -0.33872E-06 632 0.934E-03 0.248E-03
DAV: 10 -0.122022395140E+03 -0.21873E-04 -0.44426E-06 576 0.102E-02 0.317E-03
DAV: 11 -0.122022404269E+03 -0.91287E-05 -0.14601E-06 672 0.635E-03
27 F= -.12249016E+03 E0= -.12247140E+03 d E =-.186711E-01
curvature: -1.59 expect dE=-0.339E-01 dE for cont linesearch -0.114E-04
trial: gam= 0.31638 g(F)= 0.213E-01 g(S)= 0.000E+00 ort =-0.192E-02 (trialstep = 0.346E+00)
search vector abs. value= 0.717E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122026133059E+03 -0.37379E-02 -0.82969E-01 768 0.449E+00 0.206E-01
DAV: 2 -0.122027529030E+03 -0.13960E-02 -0.17715E-02 936 0.610E-01 0.104E-01
DAV: 3 -0.122027435677E+03 0.93353E-04 -0.43739E-04 912 0.109E-01 0.632E-02
DAV: 4 -0.122027409320E+03 0.26357E-04 -0.29144E-04 880 0.966E-02 0.190E-02
DAV: 5 -0.122027409571E+03 -0.25130E-06 -0.57169E-05 960 0.411E-02
28 F= -.12249521E+03 E0= -.12247646E+03 d E =-.505524E-02
trial-energy change: -0.005055 1 .order -0.005074 -0.007152 -0.002996
step: 0.5952(harm= 0.5952) dis= 0.00947 next Energy= -122.496311 (dE=-0.615E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122027730479E+03 -0.32116E-03 -0.43124E-01 768 0.324E+00 0.150E-01
DAV: 2 -0.122028462026E+03 -0.73155E-03 -0.93636E-03 960 0.442E-01 0.743E-02
DAV: 3 -0.122028407906E+03 0.54120E-04 -0.21405E-04 928 0.774E-02 0.456E-02
DAV: 4 -0.122028393082E+03 0.14824E-04 -0.17563E-04 920 0.739E-02 0.143E-02
DAV: 5 -0.122028397217E+03 -0.41349E-05 -0.32140E-05 856 0.316E-02
29 F= -.12249624E+03 E0= -.12247748E+03 d E =-.607873E-02
curvature: -1.03 expect dE=-0.194E-01 dE for cont linesearch -0.197E-06
trial: gam= 0.84824 g(F)= 0.188E-01 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.396E+00)
search vector abs. value= 0.702E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122032328145E+03 -0.39351E-02 -0.99913E-01 768 0.498E+00 0.250E-01
DAV: 2 -0.122034271327E+03 -0.19432E-02 -0.22879E-02 952 0.684E-01 0.110E-01
DAV: 3 -0.122034163782E+03 0.10754E-03 -0.52545E-04 920 0.126E-01 0.660E-02
DAV: 4 -0.122034168283E+03 -0.45002E-05 -0.33995E-04 880 0.109E-01 0.214E-02
DAV: 5 -0.122034182878E+03 -0.14595E-04 -0.66922E-05 936 0.420E-02 0.141E-02
DAV: 6 -0.122034191360E+03 -0.84818E-05 -0.19262E-05 656 0.241E-02
30 F= -.12250171E+03 E0= -.12248296E+03 d E =-.547745E-02
trial-energy change: -0.005477 1 .order -0.005390 -0.007401 -0.003380
step: 0.6686(harm= 0.7284) dis= 0.00900 next Energy= -122.502907 (dE=-0.667E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122034994963E+03 -0.81209E-03 -0.47566E-01 768 0.344E+00 0.174E-01
DAV: 2 -0.122035921192E+03 -0.92623E-03 -0.10874E-02 952 0.471E-01 0.758E-02
DAV: 3 -0.122035865353E+03 0.55839E-04 -0.24581E-04 936 0.869E-02 0.454E-02
DAV: 4 -0.122035861883E+03 0.34698E-05 -0.15870E-04 872 0.749E-02 0.144E-02
DAV: 5 -0.122035868145E+03 -0.62618E-05 -0.32209E-05 936 0.290E-02
31 F= -.12250317E+03 E0= -.12248442E+03 d E =-.693345E-02
curvature: -1.32 expect dE=-0.273E-01 dE for cont linesearch -0.680E-04
trial: gam= 1.01157 g(F)= 0.207E-01 g(S)= 0.000E+00 ort = 0.190E-02 (trialstep = 0.328E+00)
search vector abs. value= 0.963E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122040701987E+03 -0.48401E-02 -0.78951E-01 768 0.444E+00 0.197E-01
DAV: 2 -0.122042185821E+03 -0.14838E-02 -0.17707E-02 944 0.604E-01 0.104E-01
DAV: 3 -0.122042097157E+03 0.88664E-04 -0.35022E-04 952 0.103E-01 0.635E-02
DAV: 4 -0.122042100428E+03 -0.32708E-05 -0.37068E-04 840 0.107E-01 0.209E-02
DAV: 5 -0.122042100674E+03 -0.24546E-06 -0.62145E-05 960 0.445E-02
32 F= -.12250886E+03 E0= -.12249010E+03 d E =-.568609E-02
trial-energy change: -0.005686 1 .order -0.005696 -0.007410 -0.003982
step: 0.7092(harm= 0.7092) dis= 0.01226 next Energy= -122.511177 (dE=-0.801E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122043099304E+03 -0.99888E-03 -0.10650E+00 768 0.516E+00 0.229E-01
DAV: 2 -0.122045114766E+03 -0.20155E-02 -0.24065E-02 960 0.704E-01 0.120E-01
DAV: 3 -0.122044987449E+03 0.12732E-03 -0.46455E-04 944 0.120E-01 0.740E-02
DAV: 4 -0.122044984819E+03 0.26299E-05 -0.52195E-04 904 0.126E-01 0.253E-02
DAV: 5 -0.122044983794E+03 0.10249E-05 -0.86209E-05 968 0.530E-02
33 F= -.12251110E+03 E0= -.12249235E+03 d E =-.793318E-02
curvature: -1.51 expect dE=-0.330E-01 dE for cont linesearch -0.329E-06
trial: gam= 1.25608 g(F)= 0.218E-01 g(S)= 0.000E+00 ort =-0.145E-03 (trialstep = 0.225E+00)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122048491322E+03 -0.35065E-02 -0.61849E-01 768 0.393E+00 0.167E-01
DAV: 2 -0.122049640799E+03 -0.11495E-02 -0.13427E-02 936 0.525E-01 0.884E-02
DAV: 3 -0.122049582355E+03 0.58444E-04 -0.25599E-04 960 0.852E-02 0.556E-02
DAV: 4 -0.122049599128E+03 -0.16772E-04 -0.34701E-04 888 0.991E-02 0.222E-02
DAV: 5 -0.122049597682E+03 0.14457E-05 -0.51154E-05 928 0.417E-02
34 F= -.12251535E+03 E0= -.12249659E+03 d E =-.424343E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.004243 1 .order -0.004264 -0.004855 -0.003673
step: 0.8984(harm= 0.9224) dis= 0.01778 next Energy= -122.521073 (dE=-0.997E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122046603369E+03 0.29958E-02 -0.55667E+00 768 0.118E+01 0.498E-01
DAV: 2 -0.122056723652E+03 -0.10120E-01 -0.11890E-01 912 0.157E+00 0.262E-01
DAV: 3 -0.122056246338E+03 0.47731E-03 -0.24382E-03 992 0.257E-01 0.165E-01
DAV: 4 -0.122056328236E+03 -0.81898E-04 -0.27330E-03 888 0.281E-01 0.611E-02
DAV: 5 -0.122056312525E+03 0.15711E-04 -0.41621E-04 936 0.120E-01 0.469E-02
DAV: 6 -0.122056316249E+03 -0.37243E-05 -0.32182E-04 888 0.100E-01 0.180E-02
DAV: 7 -0.122056335450E+03 -0.19200E-04 -0.39572E-05 760 0.339E-02 0.119E-02
DAV: 8 -0.122056359848E+03 -0.24398E-04 -0.14429E-05 576 0.217E-02 0.531E-03
DAV: 9 -0.122056382459E+03 -0.22611E-04 -0.10294E-05 624 0.167E-02 0.383E-03
DAV: 10 -0.122056402764E+03 -0.20305E-04 -0.38313E-06 576 0.115E-02 0.342E-03
DAV: 11 -0.122056413480E+03 -0.10717E-04 -0.47117E-06 664 0.134E-02 0.255E-03
DAV: 12 -0.122056421769E+03 -0.82883E-05 -0.17131E-06 600 0.624E-03
35 F= -.12252106E+03 E0= -.12250231E+03 d E =-.995723E-02
curvature: -3.69 expect dE=-0.944E-01 dE for cont linesearch -0.106E-04
trial: gam= 0.93420 g(F)= 0.256E-01 g(S)= 0.000E+00 ort = 0.705E-03 (trialstep = 0.350E+00)
search vector abs. value= 0.178E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122059872987E+03 -0.34595E-02 -0.17777E+00 768 0.669E+00 0.330E-01
DAV: 2 -0.122063336320E+03 -0.34633E-02 -0.39651E-02 952 0.904E-01 0.148E-01
DAV: 3 -0.122063132667E+03 0.20365E-03 -0.80542E-04 912 0.156E-01 0.890E-02
DAV: 4 -0.122063113102E+03 0.19565E-04 -0.56647E-04 824 0.144E-01 0.245E-02
DAV: 5 -0.122063123785E+03 -0.10683E-04 -0.12125E-04 952 0.569E-02 0.192E-02
DAV: 6 -0.122063124318E+03 -0.53305E-06 -0.33621E-05 824 0.311E-02
36 F= -.12252753E+03 E0= -.12250877E+03 d E =-.646868E-02
trial-energy change: -0.006469 1 .order -0.006441 -0.009166 -0.003717
step: 0.5882(harm= 0.5882) dis= 0.01261 next Energy= -122.528769 (dE=-0.771E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122063066607E+03 0.57178E-04 -0.82875E-01 768 0.457E+00 0.229E-01
DAV: 2 -0.122064690372E+03 -0.16238E-02 -0.18609E-02 944 0.619E-01 0.101E-01
DAV: 3 -0.122064593489E+03 0.96882E-04 -0.37529E-04 960 0.107E-01 0.605E-02
DAV: 4 -0.122064584605E+03 0.88841E-05 -0.26304E-04 880 0.985E-02 0.166E-02
DAV: 5 -0.122064592084E+03 -0.74784E-05 -0.57410E-05 944 0.393E-02
37 F= -.12252883E+03 E0= -.12251008E+03 d E =-.777461E-02
curvature: -2.00 expect dE=-0.424E-01 dE for cont linesearch -0.817E-06
trial: gam= 0.86291 g(F)= 0.212E-01 g(S)= 0.000E+00 ort = 0.270E-03 (trialstep = 0.397E+00)
search vector abs. value= 0.154E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122068533644E+03 -0.39490E-02 -0.17729E+00 768 0.660E+00 0.285E-01
DAV: 2 -0.122071582662E+03 -0.30490E-02 -0.35721E-02 888 0.853E-01 0.151E-01
DAV: 3 -0.122071395826E+03 0.18684E-03 -0.76743E-04 944 0.150E-01 0.910E-02
DAV: 4 -0.122071405105E+03 -0.92789E-05 -0.66703E-04 856 0.156E-01 0.274E-02
DAV: 5 -0.122071418287E+03 -0.13182E-04 -0.13651E-04 920 0.612E-02 0.210E-02
DAV: 6 -0.122071426216E+03 -0.79292E-05 -0.45021E-05 872 0.329E-02
38 F= -.12253548E+03 E0= -.12251672E+03 d E =-.664048E-02
trial-energy change: -0.006640 1 .order -0.006623 -0.008519 -0.004727
step: 0.8928(harm= 0.8928) dis= 0.01662 next Energy= -122.538404 (dE=-0.957E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122070257307E+03 0.11610E-02 -0.27565E+00 768 0.823E+00 0.356E-01
DAV: 2 -0.122074990501E+03 -0.47332E-02 -0.55536E-02 888 0.106E+00 0.189E-01
DAV: 3 -0.122074700006E+03 0.29050E-03 -0.11932E-03 968 0.186E-01 0.114E-01
DAV: 4 -0.122074708072E+03 -0.80661E-05 -0.10223E-03 904 0.193E-01 0.338E-02
DAV: 5 -0.122074731283E+03 -0.23211E-04 -0.21303E-04 912 0.757E-02 0.261E-02
DAV: 6 -0.122074744663E+03 -0.13380E-04 -0.66468E-05 888 0.397E-02 0.117E-02
DAV: 7 -0.122074758946E+03 -0.14283E-04 -0.58247E-06 608 0.147E-02 0.601E-03
DAV: 8 -0.122074779265E+03 -0.20319E-04 -0.67898E-06 608 0.145E-02 0.243E-03
DAV: 9 -0.122074791949E+03 -0.12684E-04 -0.18365E-06 640 0.742E-03 0.170E-03
DAV: 10 -0.122074805646E+03 -0.13697E-04 -0.20690E-06 584 0.608E-03 0.185E-03
DAV: 11 -0.122074811124E+03 -0.54784E-05 -0.75118E-07 640 0.396E-03
39 F= -.12253861E+03 E0= -.12251986E+03 d E =-.977999E-02
curvature: -3.21 expect dE=-0.117E+00 dE for cont linesearch -0.530E-05
trial: gam= 1.67093 g(F)= 0.363E-01 g(S)= 0.000E+00 ort = 0.504E-03 (trialstep = 0.163E+00)
search vector abs. value= 0.469E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122079227850E+03 -0.44222E-02 -0.76113E-01 768 0.428E+00 0.190E-01
DAV: 2 -0.122080482178E+03 -0.12543E-02 -0.15018E-02 896 0.548E-01 0.104E-01
DAV: 3 -0.122080403545E+03 0.78633E-04 -0.35242E-04 968 0.101E-01 0.637E-02
DAV: 4 -0.122080410542E+03 -0.69974E-05 -0.34084E-04 888 0.105E-01 0.209E-02
DAV: 5 -0.122080409320E+03 0.12225E-05 -0.62699E-05 960 0.449E-02
40 F= -.12254395E+03 E0= -.12252519E+03 d E =-.533606E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.005336 1 .order -0.005334 -0.006069 -0.004599
step: 0.6537(harm= 0.6748) dis= 0.02115 next Energy= -122.551144 (dE=-0.125E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122077283140E+03 0.31274E-02 -0.68410E+00 768 0.129E+01 0.576E-01
DAV: 2 -0.122088682023E+03 -0.11399E-01 -0.13693E-01 896 0.166E+00 0.313E-01
DAV: 3 -0.122087959683E+03 0.72234E-03 -0.32356E-03 1016 0.307E-01 0.192E-01
DAV: 4 -0.122088017654E+03 -0.57971E-04 -0.32215E-03 888 0.323E-01 0.657E-02
DAV: 5 -0.122088002581E+03 0.15073E-04 -0.58782E-04 952 0.139E-01 0.463E-02
DAV: 6 -0.122088013847E+03 -0.11266E-04 -0.32158E-04 864 0.918E-02 0.190E-02
DAV: 7 -0.122088027216E+03 -0.13369E-04 -0.27296E-05 720 0.308E-02 0.122E-02
DAV: 8 -0.122088050927E+03 -0.23711E-04 -0.28642E-05 776 0.272E-02 0.599E-03
DAV: 9 -0.122088064545E+03 -0.13618E-04 -0.54073E-06 680 0.152E-02 0.443E-03
DAV: 10 -0.122088081801E+03 -0.17256E-04 -0.69248E-06 568 0.161E-02 0.366E-03
DAV: 11 -0.122088088118E+03 -0.63171E-05 -0.33281E-06 688 0.972E-03
41 F= -.12255085E+03 E0= -.12253210E+03 d E =-.122390E-01
curvature: -4.25 expect dE=-0.971E-01 dE for cont linesearch -0.302E-07
trial: gam= 0.64458 g(F)= 0.228E-01 g(S)= 0.000E+00 ort = 0.577E-04 (trialstep = 0.261E+00)
search vector abs. value= 0.218E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122091763346E+03 -0.36815E-02 -0.89329E-01 768 0.468E+00 0.202E-01
DAV: 2 -0.122093304569E+03 -0.15412E-02 -0.17949E-02 936 0.604E-01 0.120E-01
DAV: 3 -0.122093169673E+03 0.13490E-03 -0.37430E-04 920 0.118E-01 0.727E-02
DAV: 4 -0.122093173751E+03 -0.40777E-05 -0.43420E-04 880 0.117E-01 0.232E-02
DAV: 5 -0.122093172737E+03 0.10135E-05 -0.83166E-05 968 0.541E-02
42 F= -.12255540E+03 E0= -.12253664E+03 d E =-.454173E-02
trial-energy change: -0.004542 1 .order -0.004546 -0.005979 -0.003113
step: 0.5454(harm= 0.5454) dis= 0.01228 next Energy= -122.557090 (dE=-0.624E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122093715442E+03 -0.54169E-03 -0.10520E+00 768 0.509E+00 0.221E-01
DAV: 2 -0.122095558680E+03 -0.18432E-02 -0.21422E-02 904 0.661E-01 0.130E-01
DAV: 3 -0.122095395958E+03 0.16272E-03 -0.45997E-04 960 0.131E-01 0.791E-02
DAV: 4 -0.122095403754E+03 -0.77963E-05 -0.56267E-04 888 0.133E-01 0.272E-02
DAV: 5 -0.122095402899E+03 0.85512E-06 -0.10510E-04 952 0.616E-02 0.163E-02
DAV: 6 -0.122095410230E+03 -0.73308E-05 -0.39119E-05 872 0.301E-02
43 F= -.12255705E+03 E0= -.12253829E+03 d E =-.619661E-02
curvature: -2.60 expect dE=-0.406E-01 dE for cont linesearch -0.922E-06
trial: gam= 0.67827 g(F)= 0.156E-01 g(S)= 0.000E+00 ort =-0.278E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122098684940E+03 -0.32820E-02 -0.76044E-01 768 0.432E+00 0.193E-01
DAV: 2 -0.122099965376E+03 -0.12804E-02 -0.15125E-02 960 0.559E-01 0.101E-01
DAV: 3 -0.122099850956E+03 0.11442E-03 -0.30116E-04 920 0.975E-02 0.605E-02
DAV: 4 -0.122099837982E+03 0.12974E-04 -0.29512E-04 896 0.104E-01 0.157E-02
DAV: 5 -0.122099845510E+03 -0.75282E-05 -0.66245E-05 944 0.413E-02
44 F= -.12256090E+03 E0= -.12254214E+03 d E =-.384735E-02
trial-energy change: -0.003847 1 .order -0.003835 -0.004917 -0.002752
step: 0.7229(harm= 0.7229) dis= 0.01167 next Energy= -122.562635 (dE=-0.558E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122100389757E+03 -0.55178E-03 -0.12276E+00 768 0.548E+00 0.245E-01
DAV: 2 -0.122102468342E+03 -0.20786E-02 -0.24553E-02 960 0.711E-01 0.129E-01
DAV: 3 -0.122102275499E+03 0.19284E-03 -0.47381E-04 920 0.124E-01 0.774E-02
DAV: 4 -0.122102245015E+03 0.30484E-04 -0.51784E-04 896 0.138E-01 0.209E-02
DAV: 5 -0.122102255598E+03 -0.10582E-04 -0.11596E-04 960 0.549E-02 0.181E-02
DAV: 6 -0.122102262454E+03 -0.68566E-05 -0.35700E-05 824 0.303E-02
45 F= -.12256257E+03 E0= -.12254381E+03 d E =-.551916E-02
curvature: -2.70 expect dE=-0.404E-01 dE for cont linesearch -0.206E-05
trial: gam= 0.98778 g(F)= 0.150E-01 g(S)= 0.000E+00 ort =-0.297E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122105737238E+03 -0.34816E-02 -0.87600E-01 768 0.457E+00 0.202E-01
DAV: 2 -0.122107056895E+03 -0.13197E-02 -0.15598E-02 896 0.561E-01 0.111E-01
DAV: 3 -0.122106948788E+03 0.10811E-03 -0.33124E-04 944 0.103E-01 0.652E-02
DAV: 4 -0.122106938474E+03 0.10314E-04 -0.33363E-04 840 0.108E-01 0.166E-02
DAV: 5 -0.122106946901E+03 -0.84275E-05 -0.71308E-05 944 0.445E-02
46 F= -.12256665E+03 E0= -.12254789E+03 d E =-.408262E-02
trial-energy change: -0.004083 1 .order -0.004048 -0.005324 -0.002772
step: 0.7570(harm= 0.7570) dis= 0.01478 next Energy= -122.568124 (dE=-0.555E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122107662740E+03 -0.72427E-03 -0.10335E+00 768 0.496E+00 0.221E-01
DAV: 2 -0.122109207527E+03 -0.15448E-02 -0.18549E-02 896 0.612E-01 0.121E-01
DAV: 3 -0.122109060931E+03 0.14660E-03 -0.39584E-04 936 0.115E-01 0.712E-02
DAV: 4 -0.122109024520E+03 0.36411E-04 -0.42046E-04 848 0.123E-01 0.194E-02
DAV: 5 -0.122109032880E+03 -0.83601E-05 -0.91259E-05 928 0.511E-02
47 F= -.12256809E+03 E0= -.12254933E+03 d E =-.552142E-02
curvature: -3.28 expect dE=-0.534E-01 dE for cont linesearch -0.671E-06
trial: gam= 1.05405 g(F)= 0.163E-01 g(S)= 0.000E+00 ort =-0.161E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.157E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122112395183E+03 -0.33707E-02 -0.97798E-01 768 0.483E+00 0.207E-01
DAV: 2 -0.122113862005E+03 -0.14668E-02 -0.17841E-02 912 0.604E-01 0.122E-01
DAV: 3 -0.122113731941E+03 0.13006E-03 -0.47139E-04 1008 0.123E-01 0.721E-02
DAV: 4 -0.122113724949E+03 0.69917E-05 -0.32105E-04 880 0.104E-01 0.202E-02
DAV: 5 -0.122113739020E+03 -0.14070E-04 -0.66329E-05 896 0.470E-02 0.109E-02
DAV: 6 -0.122113753559E+03 -0.14539E-04 -0.12779E-05 656 0.194E-02 0.580E-03
DAV: 7 -0.122113769083E+03 -0.15524E-04 -0.24989E-06 608 0.104E-02 0.285E-03
DAV: 8 -0.122113792496E+03 -0.23413E-04 -0.46505E-06 600 0.142E-02 0.244E-03
DAV: 9 -0.122113803607E+03 -0.11111E-04 -0.21537E-06 624 0.784E-03 0.130E-03
DAV: 10 -0.122113810464E+03 -0.68573E-05 -0.11622E-06 608 0.469E-03
48 F= -.12257246E+03 E0= -.12255370E+03 d E =-.436740E-02
trial-energy change: -0.004367 1 .order -0.004319 -0.005766 -0.002872
step: 0.6561(harm= 0.7115) dis= 0.01415 next Energy= -122.573689 (dE=-0.560E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122114628416E+03 -0.82481E-03 -0.68527E-01 768 0.405E+00 0.172E-01
DAV: 2 -0.122115648306E+03 -0.10199E-02 -0.12372E-02 928 0.504E-01 0.102E-01
DAV: 3 -0.122115558182E+03 0.90124E-04 -0.31934E-04 952 0.101E-01 0.601E-02
DAV: 4 -0.122115548392E+03 0.97899E-05 -0.21851E-04 840 0.845E-02 0.163E-02
DAV: 5 -0.122115550329E+03 -0.19370E-05 -0.42887E-05 904 0.377E-02
49 F= -.12257385E+03 E0= -.12255509E+03 d E =-.576293E-02
curvature: -3.38 expect dE=-0.492E-01 dE for cont linesearch -0.432E-04
trial: gam= 0.81598 g(F)= 0.146E-01 g(S)= 0.000E+00 ort = 0.142E-02 (trialstep = 0.417E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122118838583E+03 -0.32902E-02 -0.98949E-01 768 0.489E+00 0.262E-01
DAV: 2 -0.122120330583E+03 -0.14920E-02 -0.18854E-02 896 0.626E-01 0.134E-01
DAV: 3 -0.122120146095E+03 0.18449E-03 -0.52184E-04 920 0.128E-01 0.765E-02
DAV: 4 -0.122120116084E+03 0.30011E-04 -0.44998E-04 840 0.118E-01 0.239E-02
DAV: 5 -0.122120114979E+03 0.11049E-05 -0.89054E-05 944 0.565E-02
50 F= -.12257817E+03 E0= -.12255941E+03 d E =-.431387E-02
trial-energy change: -0.004314 1 .order -0.004355 -0.006561 -0.002149
step: 0.6390(harm= 0.6199) dis= 0.01150 next Energy= -122.578734 (dE=-0.488E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122120338818E+03 -0.22273E-03 -0.28031E-01 768 0.260E+00 0.141E-01
DAV: 2 -0.122120766481E+03 -0.42766E-03 -0.54368E-03 936 0.335E-01 0.716E-02
DAV: 3 -0.122120705506E+03 0.60975E-04 -0.14699E-04 912 0.695E-02 0.407E-02
DAV: 4 -0.122120692702E+03 0.12804E-04 -0.13140E-04 864 0.642E-02 0.133E-02
DAV: 5 -0.122120695654E+03 -0.29522E-05 -0.28295E-05 872 0.339E-02
51 F= -.12257861E+03 E0= -.12255985E+03 d E =-.475711E-02
curvature: -2.37 expect dE=-0.335E-01 dE for cont linesearch -0.124E-04
trial: gam= 1.15504 g(F)= 0.141E-01 g(S)= 0.000E+00 ort =-0.797E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122123197338E+03 -0.25046E-02 -0.93602E-01 768 0.475E+00 0.211E-01
DAV: 2 -0.122124603186E+03 -0.14058E-02 -0.17110E-02 896 0.591E-01 0.121E-01
DAV: 3 -0.122124487838E+03 0.11535E-03 -0.39184E-04 952 0.107E-01 0.734E-02
DAV: 4 -0.122124497023E+03 -0.91856E-05 -0.47767E-04 864 0.125E-01 0.245E-02
DAV: 5 -0.122124498566E+03 -0.15425E-05 -0.81751E-05 920 0.496E-02
52 F= -.12258210E+03 E0= -.12256333E+03 d E =-.348441E-02
trial-energy change: -0.003484 1 .order -0.003495 -0.004246 -0.002743
step: 0.9081(harm= 0.9081) dis= 0.01973 next Energy= -122.584609 (dE=-0.600E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122123248095E+03 0.12489E-02 -0.31198E+00 768 0.867E+00 0.385E-01
DAV: 2 -0.122127951306E+03 -0.47032E-02 -0.57335E-02 896 0.108E+00 0.220E-01
DAV: 3 -0.122127569659E+03 0.38165E-03 -0.13144E-03 936 0.196E-01 0.134E-01
DAV: 4 -0.122127590217E+03 -0.20557E-04 -0.16089E-03 880 0.230E-01 0.453E-02
DAV: 5 -0.122127589897E+03 0.31923E-06 -0.27603E-04 912 0.905E-02 0.347E-02
DAV: 6 -0.122127598254E+03 -0.83571E-05 -0.14555E-04 888 0.635E-02 0.125E-02
DAV: 7 -0.122127617733E+03 -0.19479E-04 -0.16061E-05 704 0.204E-02 0.787E-03
DAV: 8 -0.122127646880E+03 -0.29147E-04 -0.79137E-06 624 0.141E-02 0.319E-03
DAV: 9 -0.122127668101E+03 -0.21221E-04 -0.39335E-06 648 0.990E-03 0.219E-03
DAV: 10 -0.122127689715E+03 -0.21614E-04 -0.27746E-06 592 0.645E-03 0.188E-03
DAV: 11 -0.122127698996E+03 -0.92811E-05 -0.15997E-06 648 0.569E-03
53 F= -.12258472E+03 E0= -.12256595E+03 d E =-.610426E-02
curvature: -5.99 expect dE=-0.144E+00 dE for cont linesearch -0.332E-05
trial: gam= 1.31895 g(F)= 0.240E-01 g(S)= 0.000E+00 ort = 0.311E-03 (trialstep = 0.233E+00)
search vector abs. value= 0.328E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122131307488E+03 -0.36178E-02 -0.94823E-01 768 0.477E+00 0.232E-01
DAV: 2 -0.122132850042E+03 -0.15426E-02 -0.18761E-02 888 0.608E-01 0.124E-01
DAV: 3 -0.122132724286E+03 0.12576E-03 -0.45376E-04 984 0.119E-01 0.755E-02
DAV: 4 -0.122132721028E+03 0.32582E-05 -0.48837E-04 848 0.132E-01 0.247E-02
DAV: 5 -0.122132718456E+03 0.25711E-05 -0.10020E-04 936 0.530E-02 0.191E-02
DAV: 6 -0.122132717397E+03 0.10599E-05 -0.36406E-05 896 0.297E-02
54 F= -.12258925E+03 E0= -.12257049E+03 d E =-.453557E-02
trial-energy change: -0.004536 1 .order -0.004543 -0.005683 -0.003404
step: 0.5813(harm= 0.5813) dis= 0.01919 next Energy= -122.591799 (dE=-0.708E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122132778546E+03 -0.60089E-04 -0.21171E+00 768 0.714E+00 0.349E-01
DAV: 2 -0.122136231098E+03 -0.34526E-02 -0.42061E-02 896 0.911E-01 0.186E-01
DAV: 3 -0.122135949157E+03 0.28194E-03 -0.10088E-03 984 0.178E-01 0.112E-01
DAV: 4 -0.122135930494E+03 0.18662E-04 -0.10714E-03 864 0.198E-01 0.366E-02
DAV: 5 -0.122135928535E+03 0.19589E-05 -0.22055E-04 928 0.788E-02 0.287E-02
DAV: 6 -0.122135930674E+03 -0.21389E-05 -0.83099E-05 880 0.450E-02
55 F= -.12259175E+03 E0= -.12257299E+03 d E =-.703982E-02
curvature: -3.91 expect dE=-0.481E-01 dE for cont linesearch -0.242E-08
trial: gam= 0.59158 g(F)= 0.123E-01 g(S)= 0.000E+00 ort =-0.142E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122138461580E+03 -0.25330E-02 -0.59366E-01 768 0.380E+00 0.172E-01
DAV: 2 -0.122139428687E+03 -0.96711E-03 -0.12012E-02 896 0.495E-01 0.103E-01
DAV: 3 -0.122139365576E+03 0.63111E-04 -0.31571E-04 968 0.952E-02 0.646E-02
DAV: 4 -0.122139391755E+03 -0.26180E-04 -0.34634E-04 848 0.103E-01 0.229E-02
DAV: 5 -0.122139394898E+03 -0.31424E-05 -0.54184E-05 928 0.425E-02
56 F= -.12259466E+03 E0= -.12257590E+03 d E =-.290632E-02
trial-energy change: -0.002906 1 .order -0.002878 -0.003716 -0.002039
step: 0.6710(harm= 0.6710) dis= 0.01434 next Energy= -122.595873 (dE=-0.412E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122139941975E+03 -0.55022E-03 -0.87753E-01 768 0.462E+00 0.210E-01
DAV: 2 -0.122141392755E+03 -0.14508E-02 -0.18041E-02 896 0.606E-01 0.126E-01
DAV: 3 -0.122141291572E+03 0.10118E-03 -0.46516E-04 968 0.117E-01 0.788E-02
DAV: 4 -0.122141320443E+03 -0.28871E-04 -0.56602E-04 856 0.131E-01 0.296E-02
DAV: 5 -0.122141317846E+03 0.25977E-05 -0.86227E-05 928 0.545E-02
57 F= -.12259592E+03 E0= -.12257715E+03 d E =-.416235E-02
curvature: -3.47 expect dE=-0.496E-01 dE for cont linesearch -0.131E-06
trial: gam= 1.11855 g(F)= 0.143E-01 g(S)= 0.000E+00 ort = 0.693E-04 (trialstep = 0.276E+00)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122143596487E+03 -0.22760E-02 -0.77096E-01 768 0.436E+00 0.202E-01
DAV: 2 -0.122144967430E+03 -0.13709E-02 -0.16092E-02 896 0.571E-01 0.110E-01
DAV: 3 -0.122144870695E+03 0.96735E-04 -0.32156E-04 1000 0.106E-01 0.689E-02
DAV: 4 -0.122144887054E+03 -0.16360E-04 -0.49681E-04 856 0.131E-01 0.251E-02
DAV: 5 -0.122144884921E+03 0.21334E-05 -0.84599E-05 936 0.516E-02
58 F= -.12259909E+03 E0= -.12258032E+03 d E =-.317073E-02
trial-energy change: -0.003171 1 .order -0.003134 -0.003962 -0.002306
step: 0.6598(harm= 0.6598) dis= 0.01519 next Energy= -122.600656 (dE=-0.474E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.122144669479E+03 0.21758E-03 -0.14944E+00 768 0.607E+00 0.280E-01